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 1p93_1_D DATA FIRST_RESID 527 DATA SEQUENCE QLTPTLVSLL EVIEPEVLYA GYDSSVPDST WRIMTTLNML GGRQVIAAVK DATA SEQUENCE WAKAIPGFRN LHLDDQMTLL QYSWMSLMAF ALGWRSYRQS SANLLCFAPD DATA SEQUENCE LIINEQRMTL PDMYDQCKHM LYVSSELHRL QVSYEEYLCM KTLLLLSSVP DATA SEQUENCE KDGLKSQELF DEIRMTYIKE LGKAIVKRXX XSSQNWQRFY QLTKLLDSMH DATA SEQUENCE EVVENLLNYC FQTFLDKTMS IEFPEMLAEI ITNQIPKYSN GNIKKLLFHQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 527 Q HA 0.000 nan 4.340 nan 0.000 0.214 527 Q C 0.000 176.006 176.000 0.011 0.000 1.003 527 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 527 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 528 L N -2.083 119.148 121.223 0.013 0.000 1.721 528 L HA -0.075 4.263 4.340 -0.003 0.000 0.263 528 L C -0.055 176.824 176.870 0.014 0.000 1.630 528 L CA 2.171 57.018 54.840 0.012 0.000 1.843 528 L CB -1.076 40.988 42.059 0.009 0.000 1.721 528 L HN 0.438 nan 8.230 nan 0.000 0.532 529 T N 2.582 117.143 114.554 0.012 0.000 2.914 529 T HA 0.627 4.976 4.350 -0.003 0.000 0.313 529 T C -2.293 172.416 174.700 0.015 0.000 1.137 529 T CA -0.526 61.582 62.100 0.013 0.000 0.946 529 T CB 0.191 69.064 68.868 0.009 0.000 1.558 529 T HN 0.466 nan 8.240 nan 0.000 0.565 530 P HA 0.405 nan 4.420 nan 0.000 0.301 530 P C -0.536 176.771 177.300 0.012 0.000 1.337 530 P CA -0.418 62.693 63.100 0.018 0.000 0.889 530 P CB 1.256 32.969 31.700 0.022 0.000 1.050 531 T N 1.779 116.342 114.554 0.014 0.000 3.092 531 T HA 0.049 4.397 4.350 -0.003 0.000 0.374 531 T C 1.009 175.712 174.700 0.005 0.000 1.190 531 T CA -0.094 62.010 62.100 0.006 0.000 1.021 531 T CB 0.005 68.880 68.868 0.012 0.000 1.556 531 T HN 0.291 nan 8.240 nan 0.000 0.540 532 L N -0.324 120.897 121.223 -0.003 0.000 2.672 532 L HA 0.343 4.682 4.340 -0.003 0.000 0.236 532 L C 1.890 178.786 176.870 0.043 0.000 1.092 532 L CA 0.914 55.756 54.840 0.004 0.000 0.887 532 L CB -0.212 41.808 42.059 -0.064 0.000 1.168 532 L HN 0.441 nan 8.230 nan 0.000 0.502 533 V N -0.650 119.284 119.914 0.032 0.000 2.446 533 V HA -0.133 3.985 4.120 -0.003 0.000 0.244 533 V C 2.617 178.740 176.094 0.048 0.000 1.039 533 V CA 1.396 63.721 62.300 0.041 0.000 1.045 533 V CB -0.723 31.118 31.823 0.029 0.000 0.681 533 V HN 0.611 nan 8.190 nan 0.000 0.459 534 S N 0.691 116.421 115.700 0.049 0.000 2.389 534 S HA -0.301 4.167 4.470 -0.003 0.000 0.231 534 S C 1.865 176.505 174.600 0.067 0.000 1.052 534 S CA 1.960 60.197 58.200 0.061 0.000 1.053 534 S CB -0.762 62.467 63.200 0.047 0.000 0.886 534 S HN 0.329 nan 8.310 nan 0.000 0.456 535 L N 1.995 123.252 121.223 0.056 0.000 1.910 535 L HA 0.021 4.359 4.340 -0.003 0.000 0.221 535 L C 2.562 179.472 176.870 0.066 0.000 1.084 535 L CA 1.951 56.824 54.840 0.055 0.000 0.779 535 L CB -1.014 41.073 42.059 0.047 0.000 0.888 535 L HN 0.369 nan 8.230 nan 0.000 0.432 536 L N -0.570 120.689 121.223 0.060 0.000 2.195 536 L HA -0.386 3.952 4.340 -0.003 0.000 0.225 536 L C 2.440 179.373 176.870 0.106 0.000 1.096 536 L CA 2.203 57.085 54.840 0.069 0.000 0.814 536 L CB -1.123 40.963 42.059 0.045 0.000 0.901 536 L HN 0.597 nan 8.230 nan 0.000 0.446 537 E N 0.841 121.087 120.200 0.076 0.000 2.072 537 E HA -0.155 4.193 4.350 -0.003 0.000 0.190 537 E C 2.071 178.796 176.600 0.208 0.000 0.982 537 E CA 1.669 58.149 56.400 0.133 0.000 0.803 537 E CB 0.021 29.828 29.700 0.178 0.000 0.755 537 E HN 0.470 nan 8.360 nan 0.000 0.453 538 V N 0.055 120.063 119.914 0.156 0.000 3.129 538 V HA 0.014 4.133 4.120 -0.003 0.000 0.259 538 V C 2.191 178.372 176.094 0.145 0.000 1.116 538 V CA 1.006 63.390 62.300 0.140 0.000 1.127 538 V CB -0.698 31.186 31.823 0.102 0.000 0.742 538 V HN 0.493 nan 8.190 nan 0.000 0.474 539 I N -1.153 119.514 120.570 0.162 0.000 3.793 539 I HA 0.350 4.518 4.170 -0.003 0.000 0.315 539 I C 0.966 177.290 176.117 0.345 0.000 1.275 539 I CA 0.023 61.441 61.300 0.196 0.000 1.214 539 I CB -0.124 37.943 38.000 0.112 0.000 1.018 539 I HN 0.223 nan 8.210 nan 0.000 0.439 540 E N 4.935 125.310 120.200 0.291 0.000 2.383 540 E HA 0.174 4.523 4.350 -0.003 0.000 0.257 540 E C -1.916 174.773 176.600 0.149 0.000 1.079 540 E CA -2.218 54.316 56.400 0.223 0.000 0.934 540 E CB 0.142 29.980 29.700 0.230 0.000 0.978 540 E HN 0.344 nan 8.360 nan 0.000 0.462 541 P HA -0.047 nan 4.420 nan 0.000 0.271 541 P C -0.716 176.612 177.300 0.048 0.000 1.233 541 P CA 0.223 63.356 63.100 0.055 0.000 0.795 541 P CB 0.597 32.294 31.700 -0.006 0.000 0.936 542 E N -0.350 119.882 120.200 0.055 0.000 2.204 542 E HA 0.288 4.636 4.350 -0.003 0.000 0.276 542 E C -0.228 176.391 176.600 0.032 0.000 0.974 542 E CA -1.268 55.165 56.400 0.056 0.000 0.815 542 E CB 1.651 31.396 29.700 0.076 0.000 1.119 542 E HN 0.321 nan 8.360 nan 0.000 0.393 543 V N 1.818 121.734 119.914 0.004 0.000 2.584 543 V HA -0.003 4.116 4.120 -0.003 0.000 0.303 543 V C 0.207 176.248 176.094 -0.088 0.000 1.035 543 V CA 0.166 62.426 62.300 -0.068 0.000 1.172 543 V CB -0.582 31.158 31.823 -0.138 0.000 0.896 543 V HN 0.496 nan 8.190 nan 0.000 0.486 544 L N 4.587 125.761 121.223 -0.082 0.000 2.488 544 L HA 0.540 4.878 4.340 -0.003 0.000 0.249 544 L C -0.384 176.367 176.870 -0.199 0.000 1.151 544 L CA -0.682 54.153 54.840 -0.009 0.000 0.806 544 L CB 0.695 42.775 42.059 0.035 0.000 1.261 544 L HN 0.615 nan 8.230 nan 0.000 0.484 545 Y N -1.030 119.286 120.300 0.028 0.000 2.393 545 Y HA 0.341 4.889 4.550 -0.003 0.000 0.341 545 Y C 0.923 176.841 175.900 0.030 0.000 0.988 545 Y CA -0.355 57.763 58.100 0.030 0.000 1.078 545 Y CB 1.918 40.392 38.460 0.024 0.000 1.203 545 Y HN 0.684 nan 8.280 nan 0.000 0.453 546 A N 2.960 125.844 122.820 0.106 0.000 1.873 546 A HA -0.034 4.284 4.320 -0.003 0.000 0.219 546 A C 2.014 179.653 177.584 0.092 0.000 1.269 546 A CA 2.556 54.635 52.037 0.070 0.000 0.671 546 A CB -1.455 17.586 19.000 0.068 0.000 0.842 546 A HN 1.754 nan 8.150 nan 0.000 0.460 547 G N -3.593 105.290 108.800 0.137 0.000 2.144 547 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.218 547 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.218 547 G C 0.159 175.144 174.900 0.142 0.000 0.988 547 G CA 0.231 45.399 45.100 0.114 0.000 0.659 547 G HN 0.916 nan 8.290 nan 0.000 0.522 548 Y N 0.308 120.600 120.300 -0.013 0.000 2.394 548 Y HA 0.251 4.799 4.550 -0.003 0.000 0.351 548 Y C 1.559 177.437 175.900 -0.037 0.000 1.272 548 Y CA 0.725 58.799 58.100 -0.043 0.000 1.508 548 Y CB 0.644 39.071 38.460 -0.055 0.000 1.369 548 Y HN 0.153 nan 8.280 nan 0.000 0.639 549 D N -0.254 120.056 120.400 -0.150 0.000 2.367 549 D HA -0.029 4.609 4.640 -0.003 0.000 0.207 549 D C 1.625 177.653 176.300 -0.453 0.000 1.034 549 D CA 1.068 54.919 54.000 -0.248 0.000 0.861 549 D CB 0.179 40.882 40.800 -0.161 0.000 0.943 549 D HN 0.674 nan 8.370 nan 0.000 0.515 550 S N -0.642 114.469 115.700 -0.980 0.000 2.636 550 S HA -0.456 4.012 4.470 -0.003 0.000 0.339 550 S C 1.963 176.322 174.600 -0.402 0.000 1.429 550 S CA 2.661 60.413 58.200 -0.746 0.000 1.603 550 S CB -2.391 60.598 63.200 -0.352 0.000 1.984 550 S HN 0.466 nan 8.310 nan 0.000 0.542 551 S N 2.757 118.299 115.700 -0.264 0.000 2.393 551 S HA -0.106 4.363 4.470 -0.003 0.000 0.234 551 S C 1.049 175.562 174.600 -0.146 0.000 1.064 551 S CA 1.346 59.449 58.200 -0.161 0.000 1.088 551 S CB -1.415 61.715 63.200 -0.116 0.000 0.939 551 S HN 1.297 nan 8.310 nan 0.000 0.448 552 V N 4.530 124.340 119.914 -0.173 0.000 2.572 552 V HA 0.254 4.372 4.120 -0.003 0.000 0.291 552 V C -1.952 174.069 176.094 -0.122 0.000 1.039 552 V CA -1.634 60.594 62.300 -0.120 0.000 1.055 552 V CB 0.062 31.821 31.823 -0.106 0.000 0.969 552 V HN 0.286 nan 8.190 nan 0.000 0.482 553 P HA -0.030 nan 4.420 nan 0.000 0.266 553 P C -0.170 177.109 177.300 -0.035 0.000 1.186 553 P CA 0.157 63.230 63.100 -0.045 0.000 0.767 553 P CB 0.306 31.996 31.700 -0.017 0.000 0.820 554 D N 0.293 120.685 120.400 -0.013 0.000 2.419 554 D HA 0.183 4.821 4.640 -0.003 0.000 0.236 554 D C 0.280 176.585 176.300 0.008 0.000 1.165 554 D CA 0.991 55.005 54.000 0.023 0.000 0.882 554 D CB 0.280 41.101 40.800 0.036 0.000 1.201 554 D HN 0.162 nan 8.370 nan 0.000 0.443 555 S N -0.275 115.412 115.700 -0.022 0.000 2.563 555 S HA 0.203 4.671 4.470 -0.003 0.000 0.279 555 S C 0.846 175.367 174.600 -0.132 0.000 1.155 555 S CA -0.649 57.512 58.200 -0.066 0.000 0.928 555 S CB 1.282 64.398 63.200 -0.141 0.000 1.107 555 S HN 0.310 nan 8.310 nan 0.000 0.462 556 T N 4.248 118.789 114.554 -0.022 0.000 2.555 556 T HA -0.127 4.221 4.350 -0.003 0.000 0.264 556 T C 1.872 176.542 174.700 -0.050 0.000 1.083 556 T CA 2.114 64.212 62.100 -0.004 0.000 1.179 556 T CB -0.571 68.355 68.868 0.097 0.000 0.863 556 T HN 0.902 nan 8.240 nan 0.000 0.412 557 W N 2.856 124.152 121.300 -0.006 0.000 2.350 557 W HA -0.087 4.571 4.660 -0.003 0.000 0.289 557 W C 2.020 178.512 176.519 -0.045 0.000 1.215 557 W CA 0.881 58.214 57.345 -0.020 0.000 1.236 557 W CB -0.940 28.521 29.460 0.002 0.000 1.130 557 W HN 0.219 nan 8.180 nan 0.000 0.541 558 R N 0.966 120.656 120.500 -1.350 0.000 2.096 558 R HA -0.140 4.198 4.340 -0.003 0.000 0.235 558 R C 2.389 178.292 176.300 -0.661 0.000 1.127 558 R CA 2.356 57.686 56.100 -1.283 0.000 0.968 558 R CB -0.447 29.332 30.300 -0.867 0.000 0.861 558 R HN 0.243 nan 8.270 nan 0.000 0.440 559 I N 0.375 120.636 120.570 -0.514 0.000 2.162 559 I HA -0.288 3.880 4.170 -0.003 0.000 0.238 559 I C 2.209 178.052 176.117 -0.457 0.000 1.076 559 I CA 0.895 61.877 61.300 -0.530 0.000 1.353 559 I CB -0.237 37.540 38.000 -0.372 0.000 1.063 559 I HN 0.174 nan 8.210 nan 0.000 0.408 560 M N 0.177 119.587 119.600 -0.317 0.000 2.082 560 M HA -0.194 4.284 4.480 -0.003 0.000 0.258 560 M C 2.410 178.529 176.300 -0.301 0.000 1.069 560 M CA 1.987 57.121 55.300 -0.275 0.000 1.102 560 M CB -2.207 30.304 32.600 -0.148 0.000 1.336 560 M HN 0.215 nan 8.290 nan 0.000 0.404 561 T N 1.089 115.490 114.554 -0.255 0.000 2.778 561 T HA -0.141 4.207 4.350 -0.003 0.000 0.269 561 T C 1.831 176.394 174.700 -0.229 0.000 1.050 561 T CA 2.103 64.073 62.100 -0.216 0.000 1.137 561 T CB -0.556 68.256 68.868 -0.093 0.000 0.860 561 T HN 0.523 nan 8.240 nan 0.000 0.468 562 T N 2.366 116.739 114.554 -0.303 0.000 2.770 562 T HA 0.125 4.473 4.350 -0.003 0.000 0.263 562 T C 2.060 176.611 174.700 -0.249 0.000 1.039 562 T CA 0.687 62.614 62.100 -0.288 0.000 1.142 562 T CB -0.476 68.106 68.868 -0.477 0.000 0.868 562 T HN 0.270 nan 8.240 nan 0.000 0.435 563 L N 1.447 122.478 121.223 -0.320 0.000 2.042 563 L HA -0.141 4.197 4.340 -0.003 0.000 0.210 563 L C 2.585 179.362 176.870 -0.155 0.000 1.076 563 L CA 1.114 55.786 54.840 -0.280 0.000 0.749 563 L CB -0.831 40.967 42.059 -0.435 0.000 0.893 563 L HN 0.241 nan 8.230 nan 0.000 0.432 564 N N -0.298 118.283 118.700 -0.200 0.000 2.223 564 N HA -0.167 4.572 4.740 -0.003 0.000 0.185 564 N C 1.788 177.247 175.510 -0.085 0.000 1.016 564 N CA 1.336 54.287 53.050 -0.166 0.000 0.863 564 N CB -0.179 38.053 38.487 -0.424 0.000 0.983 564 N HN 0.235 nan 8.380 nan 0.000 0.429 565 M N 0.298 119.841 119.600 -0.096 0.000 2.200 565 M HA 0.008 4.487 4.480 -0.003 0.000 0.265 565 M C 1.870 178.155 176.300 -0.025 0.000 1.066 565 M CA 0.673 55.945 55.300 -0.048 0.000 1.127 565 M CB -0.512 32.058 32.600 -0.050 0.000 1.379 565 M HN 0.089 nan 8.290 nan 0.000 0.420 566 L N -0.429 120.775 121.223 -0.033 0.000 2.007 566 L HA 0.142 4.481 4.340 -0.003 0.000 0.205 566 L C 2.188 179.076 176.870 0.029 0.000 1.073 566 L CA 2.189 57.030 54.840 0.001 0.000 0.744 566 L CB -1.551 40.505 42.059 -0.005 0.000 0.898 566 L HN 0.316 nan 8.230 nan 0.000 0.435 567 G N -0.598 108.232 108.800 0.049 0.000 2.529 567 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.219 567 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.219 567 G C 1.552 176.483 174.900 0.051 0.000 1.177 567 G CA 0.821 45.982 45.100 0.102 0.000 0.773 567 G HN 0.649 nan 8.290 nan 0.000 0.573 568 G N 0.335 109.139 108.800 0.006 0.000 2.475 568 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.220 568 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.220 568 G C 1.974 176.863 174.900 -0.018 0.000 1.125 568 G CA 1.035 46.114 45.100 -0.034 0.000 0.755 568 G HN 0.500 nan 8.290 nan 0.000 0.565 569 R N -0.347 120.157 120.500 0.006 0.000 2.200 569 R HA 0.106 4.444 4.340 -0.003 0.000 0.208 569 R C 2.678 178.993 176.300 0.024 0.000 1.033 569 R CA 0.698 56.808 56.100 0.016 0.000 1.000 569 R CB -0.066 30.249 30.300 0.026 0.000 0.906 569 R HN 0.423 nan 8.270 nan 0.000 0.462 570 Q N -0.048 119.770 119.800 0.030 0.000 2.245 570 Q HA -0.032 4.306 4.340 -0.003 0.000 0.201 570 Q C 2.020 178.043 176.000 0.038 0.000 0.955 570 Q CA 0.895 56.718 55.803 0.035 0.000 0.870 570 Q CB 0.277 29.046 28.738 0.051 0.000 0.945 570 Q HN 0.160 nan 8.270 nan 0.000 0.461 571 V N 1.464 121.395 119.914 0.028 0.000 2.270 571 V HA -0.274 3.844 4.120 -0.003 0.000 0.245 571 V C 2.214 178.323 176.094 0.026 0.000 1.043 571 V CA 1.597 63.908 62.300 0.018 0.000 1.014 571 V CB -0.484 31.279 31.823 -0.100 0.000 0.645 571 V HN 0.329 nan 8.190 nan 0.000 0.447 572 I N 0.684 121.261 120.570 0.012 0.000 2.113 572 I HA -0.344 3.824 4.170 -0.003 0.000 0.242 572 I C 2.700 178.849 176.117 0.055 0.000 1.064 572 I CA 1.902 63.218 61.300 0.027 0.000 1.320 572 I CB -0.766 37.247 38.000 0.021 0.000 1.028 572 I HN 0.325 nan 8.210 nan 0.000 0.406 573 A N 0.658 123.511 122.820 0.054 0.000 1.940 573 A HA -0.185 4.133 4.320 -0.003 0.000 0.219 573 A C 2.545 180.201 177.584 0.120 0.000 1.176 573 A CA 2.027 54.108 52.037 0.072 0.000 0.631 573 A CB -0.827 18.198 19.000 0.043 0.000 0.814 573 A HN 0.487 nan 8.150 nan 0.000 0.446 574 A N -0.472 122.409 122.820 0.102 0.000 1.877 574 A HA 0.023 4.341 4.320 -0.003 0.000 0.216 574 A C 2.222 179.950 177.584 0.240 0.000 1.186 574 A CA 1.760 53.907 52.037 0.183 0.000 0.620 574 A CB -1.082 17.991 19.000 0.122 0.000 0.822 574 A HN 0.381 nan 8.150 nan 0.000 0.443 575 V N 0.551 120.542 119.914 0.130 0.000 2.217 575 V HA -0.376 3.742 4.120 -0.003 0.000 0.248 575 V C 2.527 178.659 176.094 0.063 0.000 1.050 575 V CA 2.592 64.942 62.300 0.083 0.000 1.007 575 V CB -0.850 31.018 31.823 0.075 0.000 0.639 575 V HN 0.703 nan 8.190 nan 0.000 0.452 576 K N -1.327 119.125 120.400 0.086 0.000 2.127 576 K HA -0.331 3.988 4.320 -0.003 0.000 0.212 576 K C 1.998 178.639 176.600 0.069 0.000 1.050 576 K CA 2.722 59.054 56.287 0.076 0.000 0.929 576 K CB -0.429 32.125 32.500 0.090 0.000 0.715 576 K HN 0.624 nan 8.250 nan 0.000 0.457 577 W N 0.876 122.133 121.300 -0.071 0.000 2.335 577 W HA -0.244 4.415 4.660 -0.002 0.000 0.311 577 W C 2.011 178.418 176.519 -0.188 0.000 1.213 577 W CA 2.524 59.810 57.345 -0.098 0.000 1.274 577 W CB -0.665 28.744 29.460 -0.086 0.000 1.148 577 W HN 0.208 nan 8.180 nan 0.000 0.498 578 A N 0.849 123.408 122.820 -0.434 0.000 1.851 578 A HA -0.257 4.061 4.320 -0.003 0.000 0.216 578 A C 1.976 179.078 177.584 -0.804 0.000 1.195 578 A CA 2.298 53.723 52.037 -1.020 0.000 0.622 578 A CB -0.983 17.299 19.000 -1.197 0.000 0.831 578 A HN 0.384 nan 8.150 nan 0.000 0.444 579 K N -0.201 119.994 120.400 -0.342 0.000 2.218 579 K HA -0.131 4.187 4.320 -0.003 0.000 0.205 579 K C 1.923 178.495 176.600 -0.048 0.000 1.046 579 K CA 1.055 57.351 56.287 0.016 0.000 0.933 579 K CB -0.343 32.204 32.500 0.078 0.000 0.728 579 K HN 0.482 nan 8.250 nan 0.000 0.454 580 A N 1.147 123.863 122.820 -0.174 0.000 2.167 580 A HA 0.031 4.349 4.320 -0.003 0.000 0.214 580 A C 0.947 178.420 177.584 -0.185 0.000 1.151 580 A CA 0.248 52.198 52.037 -0.145 0.000 0.735 580 A CB -0.287 18.625 19.000 -0.145 0.000 0.802 580 A HN 0.128 nan 8.150 nan 0.000 0.467 581 I N 1.023 121.417 120.570 -0.294 0.000 2.496 581 I HA 0.154 4.323 4.170 -0.003 0.000 0.285 581 I C -2.390 173.707 176.117 -0.032 0.000 1.080 581 I CA -2.060 59.085 61.300 -0.258 0.000 1.404 581 I CB 1.004 38.722 38.000 -0.471 0.000 1.403 581 I HN -0.022 nan 8.210 nan 0.000 0.539 582 P HA 0.075 nan 4.420 nan 0.000 0.263 582 P C 0.772 178.146 177.300 0.123 0.000 1.247 582 P CA 0.645 63.795 63.100 0.085 0.000 0.876 582 P CB 0.411 32.175 31.700 0.106 0.000 0.928 583 G N 2.858 111.718 108.800 0.100 0.000 2.259 583 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.217 583 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.217 583 G C 0.775 175.734 174.900 0.099 0.000 1.001 583 G CA 0.033 45.189 45.100 0.094 0.000 0.627 583 G HN 0.450 nan 8.290 nan 0.000 0.501 584 F N 2.436 122.376 119.950 -0.017 0.000 2.051 584 F HA 0.108 4.634 4.527 -0.002 0.000 0.296 584 F C 2.823 178.622 175.800 -0.002 0.000 1.122 584 F CA 2.397 60.381 58.000 -0.026 0.000 1.201 584 F CB -0.297 38.646 39.000 -0.096 0.000 0.978 584 F HN 0.120 nan 8.300 nan 0.000 0.472 585 R N 0.493 121.076 120.500 0.139 0.000 2.211 585 R HA -0.208 4.131 4.340 -0.003 0.000 0.240 585 R C 1.705 177.981 176.300 -0.039 0.000 1.144 585 R CA 1.664 57.792 56.100 0.047 0.000 0.992 585 R CB -1.045 29.308 30.300 0.088 0.000 0.869 585 R HN 0.577 nan 8.270 nan 0.000 0.462 586 N N 0.467 119.147 118.700 -0.033 0.000 2.333 586 N HA 0.015 4.753 4.740 -0.003 0.000 0.178 586 N C 0.659 176.139 175.510 -0.050 0.000 1.018 586 N CA 0.018 53.051 53.050 -0.028 0.000 0.882 586 N CB 0.082 38.569 38.487 0.001 0.000 0.984 586 N HN 0.053 nan 8.380 nan 0.000 0.434 587 L N 0.885 122.048 121.223 -0.100 0.000 2.435 587 L HA -0.020 4.318 4.340 -0.003 0.000 0.258 587 L C 1.014 177.864 176.870 -0.033 0.000 1.257 587 L CA 0.003 54.797 54.840 -0.076 0.000 0.823 587 L CB -0.003 41.965 42.059 -0.152 0.000 1.111 587 L HN 0.309 nan 8.230 nan 0.000 0.543 588 H N 0.147 119.148 119.070 -0.114 0.000 2.722 588 H HA 0.032 4.588 4.556 -0.001 0.000 0.328 588 H C 0.948 176.201 175.328 -0.125 0.000 1.067 588 H CA -0.487 55.504 56.048 -0.095 0.000 1.447 588 H CB 0.999 30.720 29.762 -0.069 0.000 1.469 588 H HN 0.543 nan 8.280 nan 0.000 0.544 589 L N 4.237 125.599 121.223 0.232 0.000 2.137 589 L HA -0.260 4.079 4.340 -0.003 0.000 0.213 589 L C 1.195 177.975 176.870 -0.151 0.000 1.085 589 L CA 1.734 56.581 54.840 0.011 0.000 0.760 589 L CB -0.160 41.942 42.059 0.071 0.000 0.893 589 L HN 0.773 nan 8.230 nan 0.000 0.434 590 D N -0.105 120.019 120.400 -0.459 0.000 2.178 590 D HA -0.171 4.468 4.640 -0.003 0.000 0.201 590 D C 1.705 177.807 176.300 -0.330 0.000 0.980 590 D CA 1.348 55.042 54.000 -0.511 0.000 0.842 590 D CB -0.189 40.067 40.800 -0.906 0.000 0.948 590 D HN 0.487 nan 8.370 nan 0.000 0.472 591 D N 0.482 120.695 120.400 -0.313 0.000 2.120 591 D HA -0.083 4.555 4.640 -0.003 0.000 0.202 591 D C 2.111 178.314 176.300 -0.161 0.000 0.972 591 D CA 0.650 54.534 54.000 -0.194 0.000 0.837 591 D CB -0.465 40.250 40.800 -0.141 0.000 0.989 591 D HN 0.291 nan 8.370 nan 0.000 0.469 592 Q N -0.153 119.498 119.800 -0.247 0.000 2.135 592 Q HA -0.127 4.211 4.340 -0.003 0.000 0.204 592 Q C 2.149 178.162 176.000 0.021 0.000 0.981 592 Q CA 1.056 56.656 55.803 -0.338 0.000 0.856 592 Q CB -0.134 28.279 28.738 -0.541 0.000 0.902 592 Q HN 0.281 nan 8.270 nan 0.000 0.425 593 M N 0.349 119.940 119.600 -0.016 0.000 2.160 593 M HA -0.128 4.350 4.480 -0.003 0.000 0.264 593 M C 2.264 178.594 176.300 0.049 0.000 1.073 593 M CA 1.724 57.047 55.300 0.038 0.000 1.142 593 M CB 0.061 32.657 32.600 -0.005 0.000 1.358 593 M HN 0.305 nan 8.290 nan 0.000 0.422 594 T N -1.023 113.532 114.554 0.002 0.000 2.915 594 T HA -0.085 4.263 4.350 -0.003 0.000 0.269 594 T C 1.742 176.494 174.700 0.087 0.000 1.071 594 T CA 0.956 63.071 62.100 0.025 0.000 1.132 594 T CB -0.721 68.128 68.868 -0.031 0.000 0.878 594 T HN 0.389 nan 8.240 nan 0.000 0.479 595 L N 0.172 121.455 121.223 0.099 0.000 2.005 595 L HA 0.086 4.424 4.340 -0.003 0.000 0.207 595 L C 2.720 179.744 176.870 0.256 0.000 1.072 595 L CA 1.260 56.207 54.840 0.179 0.000 0.744 595 L CB -0.456 41.744 42.059 0.236 0.000 0.895 595 L HN 0.262 nan 8.230 nan 0.000 0.433 596 L N -0.844 120.542 121.223 0.271 0.000 2.265 596 L HA -0.228 4.110 4.340 -0.003 0.000 0.215 596 L C 2.514 179.535 176.870 0.250 0.000 1.117 596 L CA 0.891 55.886 54.840 0.258 0.000 0.782 596 L CB -0.432 41.768 42.059 0.235 0.000 0.914 596 L HN 0.367 nan 8.230 nan 0.000 0.441 597 Q N -1.321 118.606 119.800 0.212 0.000 2.167 597 Q HA -0.224 4.114 4.340 -0.003 0.000 0.202 597 Q C 1.874 178.060 176.000 0.310 0.000 0.970 597 Q CA 1.839 57.769 55.803 0.211 0.000 0.855 597 Q CB -0.029 28.788 28.738 0.132 0.000 0.911 597 Q HN 0.549 nan 8.270 nan 0.000 0.438 598 Y N -0.011 120.392 120.300 0.171 0.000 2.314 598 Y HA -0.090 4.458 4.550 -0.003 0.000 0.294 598 Y C 2.533 178.478 175.900 0.076 0.000 1.139 598 Y CA 1.117 59.295 58.100 0.129 0.000 1.162 598 Y CB -0.317 38.207 38.460 0.107 0.000 1.121 598 Y HN 0.099 nan 8.280 nan 0.000 0.529 599 S N 2.650 118.505 115.700 0.258 0.000 2.420 599 S HA -0.288 4.180 4.470 -0.003 0.000 0.237 599 S C 2.093 176.677 174.600 -0.027 0.000 1.023 599 S CA 1.354 59.622 58.200 0.113 0.000 0.991 599 S CB -1.764 61.568 63.200 0.221 0.000 0.792 599 S HN 0.835 nan 8.310 nan 0.000 0.488 600 W N 1.435 122.703 121.300 -0.054 0.000 2.275 600 W HA -0.343 4.315 4.660 -0.003 0.000 0.321 600 W C 1.860 178.326 176.519 -0.088 0.000 1.269 600 W CA 1.689 59.000 57.345 -0.055 0.000 1.274 600 W CB -0.798 28.635 29.460 -0.045 0.000 1.141 600 W HN 0.441 nan 8.180 nan 0.000 0.493 601 M N 1.745 120.566 119.600 -1.299 0.000 2.216 601 M HA -0.051 4.428 4.480 -0.003 0.000 0.264 601 M C 2.675 178.625 176.300 -0.583 0.000 1.080 601 M CA 2.482 56.981 55.300 -1.334 0.000 1.153 601 M CB -1.085 30.615 32.600 -1.499 0.000 1.356 601 M HN -0.022 nan 8.290 nan 0.000 0.432 602 S N 0.214 115.592 115.700 -0.537 0.000 2.389 602 S HA -0.209 4.260 4.470 -0.003 0.000 0.231 602 S C 1.751 176.238 174.600 -0.189 0.000 1.052 602 S CA 1.910 59.916 58.200 -0.324 0.000 1.053 602 S CB -0.551 62.489 63.200 -0.268 0.000 0.886 602 S HN 0.520 nan 8.310 nan 0.000 0.456 603 L N 0.415 121.557 121.223 -0.135 0.000 2.034 603 L HA -0.060 4.278 4.340 -0.003 0.000 0.203 603 L C 2.720 179.592 176.870 0.004 0.000 1.074 603 L CA 0.915 55.725 54.840 -0.050 0.000 0.748 603 L CB -0.508 41.539 42.059 -0.020 0.000 0.905 603 L HN 0.284 nan 8.230 nan 0.000 0.439 604 M N 0.045 119.640 119.600 -0.008 0.000 2.110 604 M HA -0.285 4.193 4.480 -0.003 0.000 0.257 604 M C 2.609 178.923 176.300 0.022 0.000 1.071 604 M CA 2.284 57.602 55.300 0.030 0.000 1.096 604 M CB -1.551 31.094 32.600 0.075 0.000 1.300 604 M HN 0.361 nan 8.290 nan 0.000 0.411 605 A N -0.670 122.140 122.820 -0.017 0.000 2.042 605 A HA -0.228 4.091 4.320 -0.003 0.000 0.222 605 A C 2.082 179.731 177.584 0.109 0.000 1.167 605 A CA 1.786 53.831 52.037 0.012 0.000 0.649 605 A CB -0.921 18.067 19.000 -0.019 0.000 0.809 605 A HN 0.443 nan 8.150 nan 0.000 0.457 606 F N -0.136 119.784 119.950 -0.050 0.000 2.123 606 F HA 0.228 4.753 4.527 -0.003 0.000 0.289 606 F C 2.628 178.497 175.800 0.114 0.000 1.099 606 F CA 0.567 58.575 58.000 0.013 0.000 1.234 606 F CB -0.810 38.169 39.000 -0.034 0.000 1.034 606 F HN 0.230 nan 8.300 nan 0.000 0.479 607 A N 0.594 123.516 122.820 0.170 0.000 1.892 607 A HA -0.221 4.097 4.320 -0.003 0.000 0.218 607 A C 2.124 179.731 177.584 0.038 0.000 1.188 607 A CA 1.999 54.104 52.037 0.114 0.000 0.631 607 A CB -1.425 17.594 19.000 0.031 0.000 0.822 607 A HN 0.486 nan 8.150 nan 0.000 0.447 608 L N 0.043 121.254 121.223 -0.021 0.000 1.933 608 L HA -0.098 4.240 4.340 -0.003 0.000 0.220 608 L C 2.481 179.279 176.870 -0.119 0.000 1.078 608 L CA 2.908 57.669 54.840 -0.131 0.000 0.773 608 L CB -1.456 40.472 42.059 -0.218 0.000 0.890 608 L HN 0.349 nan 8.230 nan 0.000 0.434 609 G N -0.733 108.008 108.800 -0.098 0.000 2.656 609 G HA2 -0.400 3.558 3.960 -0.003 0.000 0.223 609 G HA3 -0.400 3.558 3.960 -0.003 0.000 0.223 609 G C 1.487 176.367 174.900 -0.034 0.000 1.130 609 G CA 1.230 46.279 45.100 -0.086 0.000 0.758 609 G HN 0.734 nan 8.290 nan 0.000 0.608 610 W N 1.243 122.380 121.300 -0.271 0.000 2.379 610 W HA 0.012 4.670 4.660 -0.002 0.000 0.307 610 W C 2.629 179.020 176.519 -0.212 0.000 1.200 610 W CA 1.205 58.388 57.345 -0.269 0.000 1.297 610 W CB -0.211 28.871 29.460 -0.629 0.000 1.140 610 W HN 0.174 nan 8.180 nan 0.000 0.507 611 R N 0.323 120.806 120.500 -0.028 0.000 2.105 611 R HA -0.135 4.203 4.340 -0.003 0.000 0.239 611 R C 2.357 178.523 176.300 -0.223 0.000 1.135 611 R CA 1.968 57.978 56.100 -0.151 0.000 0.967 611 R CB -0.654 29.589 30.300 -0.096 0.000 0.861 611 R HN 0.073 nan 8.270 nan 0.000 0.442 612 S N 0.165 115.761 115.700 -0.174 0.000 2.423 612 S HA -0.160 4.308 4.470 -0.003 0.000 0.231 612 S C 1.418 175.939 174.600 -0.132 0.000 1.014 612 S CA 0.933 59.038 58.200 -0.158 0.000 0.965 612 S CB -0.205 62.906 63.200 -0.148 0.000 0.785 612 S HN 0.477 nan 8.310 nan 0.000 0.495 613 Y N 1.482 121.612 120.300 -0.284 0.000 2.466 613 Y HA 0.394 4.942 4.550 -0.003 0.000 0.272 613 Y C 1.035 176.708 175.900 -0.378 0.000 1.169 613 Y CA 0.010 57.945 58.100 -0.275 0.000 1.285 613 Y CB -0.036 38.276 38.460 -0.247 0.000 1.078 613 Y HN -0.145 nan 8.280 nan 0.000 0.523 614 R N 1.941 122.005 120.500 -0.728 0.000 2.547 614 R HA 0.102 4.440 4.340 -0.003 0.000 0.258 614 R C 0.730 176.735 176.300 -0.493 0.000 1.115 614 R CA 0.680 56.294 56.100 -0.809 0.000 1.152 614 R CB -0.455 29.398 30.300 -0.745 0.000 1.221 614 R HN 0.767 nan 8.270 nan 0.000 0.539 615 Q N -4.073 115.498 119.800 -0.382 0.000 7.947 615 Q HA -0.078 4.260 4.340 -0.003 0.000 0.369 615 Q C -0.305 175.589 176.000 -0.177 0.000 0.943 615 Q CA 0.284 55.941 55.803 -0.243 0.000 0.540 615 Q CB -1.013 27.605 28.738 -0.199 0.000 0.161 615 Q HN 0.008 nan 8.270 nan 0.000 0.898 616 S N 2.061 117.659 115.700 -0.170 0.000 2.870 616 S HA 0.163 4.631 4.470 -0.003 0.000 0.334 616 S C 0.835 175.364 174.600 -0.119 0.000 1.115 616 S CA 0.772 58.898 58.200 -0.123 0.000 1.570 616 S CB -0.181 62.952 63.200 -0.112 0.000 1.405 616 S HN 0.438 nan 8.310 nan 0.000 0.605 617 S N 3.494 119.126 115.700 -0.113 0.000 2.362 617 S HA 0.016 4.484 4.470 -0.003 0.000 0.221 617 S C 1.849 176.385 174.600 -0.107 0.000 1.032 617 S CA 0.708 58.833 58.200 -0.125 0.000 0.973 617 S CB -0.150 62.990 63.200 -0.101 0.000 0.849 617 S HN 0.845 nan 8.310 nan 0.000 0.465 618 A N 1.895 124.669 122.820 -0.077 0.000 2.081 618 A HA 0.055 4.373 4.320 -0.003 0.000 0.213 618 A C 0.967 178.520 177.584 -0.052 0.000 1.374 618 A CA 0.305 52.307 52.037 -0.059 0.000 1.203 618 A CB -0.978 17.995 19.000 -0.044 0.000 0.786 618 A HN 0.551 nan 8.150 nan 0.000 0.535 619 N N -1.375 117.282 118.700 -0.070 0.000 2.356 619 N HA -0.254 4.484 4.740 -0.003 0.000 0.217 619 N C 0.291 175.775 175.510 -0.043 0.000 0.296 619 N CA 1.631 54.649 53.050 -0.054 0.000 4.166 619 N CB -1.744 36.733 38.487 -0.018 0.000 0.821 619 N HN 0.646 nan 8.380 nan 0.000 0.229 620 L N 1.403 122.612 121.223 -0.024 0.000 4.616 620 L HA -0.218 4.120 4.340 -0.003 0.000 0.579 620 L C 0.197 177.045 176.870 -0.037 0.000 1.014 620 L CA 0.709 55.540 54.840 -0.015 0.000 0.499 620 L CB -0.558 41.486 42.059 -0.024 0.000 0.294 620 L HN 0.302 nan 8.230 nan 0.000 1.156 621 L N 3.633 124.847 121.223 -0.016 0.000 2.255 621 L HA 0.274 4.612 4.340 -0.003 0.000 0.289 621 L C 0.268 177.067 176.870 -0.117 0.000 1.046 621 L CA -0.241 54.531 54.840 -0.113 0.000 0.816 621 L CB 1.433 43.441 42.059 -0.085 0.000 1.197 621 L HN 0.700 nan 8.230 nan 0.000 0.427 622 C N 4.412 123.598 119.300 -0.190 0.000 2.158 622 C HA 0.256 4.714 4.460 -0.003 0.000 0.350 622 C C 1.465 176.340 174.990 -0.191 0.000 1.064 622 C CA -0.519 58.422 59.018 -0.129 0.000 1.507 622 C CB -1.379 26.281 27.740 -0.134 0.000 1.934 622 C HN 0.806 nan 8.230 nan 0.000 0.479 623 F N 3.514 123.425 119.950 -0.065 0.000 2.163 623 F HA 0.236 4.761 4.527 -0.003 0.000 0.297 623 F C 1.614 177.356 175.800 -0.095 0.000 1.094 623 F CA 1.584 59.544 58.000 -0.067 0.000 1.290 623 F CB -0.042 38.917 39.000 -0.067 0.000 1.017 623 F HN 0.683 nan 8.300 nan 0.000 0.483 624 A N -1.572 121.288 122.820 0.066 0.000 2.556 624 A HA 0.525 4.843 4.320 -0.003 0.000 0.294 624 A C -2.061 175.431 177.584 -0.152 0.000 1.091 624 A CA -1.222 50.754 52.037 -0.101 0.000 0.704 624 A CB 0.558 19.509 19.000 -0.080 0.000 1.300 624 A HN -0.133 nan 8.150 nan 0.000 0.406 625 P HA -0.147 nan 4.420 nan 0.000 0.216 625 P C 0.358 177.652 177.300 -0.010 0.000 1.150 625 P CA 1.893 64.872 63.100 -0.203 0.000 0.843 625 P CB 0.144 31.633 31.700 -0.350 0.000 0.787 626 D N -1.843 118.591 120.400 0.057 0.000 2.342 626 D HA 0.094 4.732 4.640 -0.003 0.000 0.221 626 D C 0.078 176.440 176.300 0.103 0.000 1.101 626 D CA -0.004 54.081 54.000 0.143 0.000 0.837 626 D CB -0.257 40.694 40.800 0.253 0.000 0.938 626 D HN 0.098 nan 8.370 nan 0.000 0.508 627 L N 0.675 121.939 121.223 0.069 0.000 2.573 627 L HA 0.441 4.779 4.340 -0.003 0.000 0.260 627 L C -1.956 174.974 176.870 0.101 0.000 0.997 627 L CA -0.797 54.092 54.840 0.083 0.000 0.890 627 L CB 1.058 43.152 42.059 0.058 0.000 1.179 627 L HN -0.214 nan 8.230 nan 0.000 0.439 628 I N 4.344 124.967 120.570 0.089 0.000 2.846 628 I HA 0.506 4.674 4.170 -0.003 0.000 0.307 628 I C -0.318 175.859 176.117 0.100 0.000 1.053 628 I CA -0.419 60.941 61.300 0.100 0.000 1.050 628 I CB 2.258 40.282 38.000 0.040 0.000 1.239 628 I HN 0.362 nan 8.210 nan 0.000 0.439 629 I N 4.486 125.130 120.570 0.123 0.000 2.330 629 I HA 0.282 4.450 4.170 -0.003 0.000 0.286 629 I C -0.054 176.099 176.117 0.059 0.000 1.025 629 I CA -0.494 60.865 61.300 0.098 0.000 1.197 629 I CB 0.340 38.427 38.000 0.145 0.000 1.358 629 I HN 0.694 nan 8.210 nan 0.000 0.467 630 N N 4.661 123.384 118.700 0.038 0.000 2.471 630 N HA 0.317 5.055 4.740 -0.003 0.000 0.290 630 N C 1.177 176.696 175.510 0.015 0.000 1.345 630 N CA 0.193 53.253 53.050 0.017 0.000 0.920 630 N CB -0.036 38.457 38.487 0.010 0.000 1.093 630 N HN 0.419 nan 8.380 nan 0.000 0.499 631 E N -0.824 119.377 120.200 0.000 0.000 2.012 631 E HA -0.132 4.216 4.350 -0.003 0.000 0.192 631 E C 1.600 178.199 176.600 -0.003 0.000 0.977 631 E CA 1.159 57.554 56.400 -0.010 0.000 0.832 631 E CB -1.673 28.015 29.700 -0.020 0.000 0.790 631 E HN 0.737 nan 8.360 nan 0.000 0.466 632 Q N 0.464 120.263 119.800 -0.002 0.000 2.576 632 Q HA -0.152 4.186 4.340 -0.003 0.000 0.218 632 Q C 1.746 177.754 176.000 0.013 0.000 0.983 632 Q CA 1.667 57.472 55.803 0.002 0.000 0.920 632 Q CB -0.179 28.559 28.738 0.000 0.000 0.973 632 Q HN 0.515 nan 8.270 nan 0.000 0.528 633 R N -0.826 119.685 120.500 0.019 0.000 2.308 633 R HA 0.182 4.520 4.340 -0.003 0.000 0.202 633 R C 1.669 177.990 176.300 0.034 0.000 0.898 633 R CA 0.253 56.369 56.100 0.027 0.000 1.046 633 R CB 0.209 30.528 30.300 0.032 0.000 1.026 633 R HN 0.245 nan 8.270 nan 0.000 0.512 634 M N -0.253 119.370 119.600 0.039 0.000 2.510 634 M HA 0.006 4.484 4.480 -0.003 0.000 0.256 634 M C 1.582 177.915 176.300 0.056 0.000 1.132 634 M CA 1.042 56.379 55.300 0.063 0.000 1.105 634 M CB 0.603 33.245 32.600 0.069 0.000 1.375 634 M HN 0.032 nan 8.290 nan 0.000 0.477 635 T N -1.323 113.249 114.554 0.029 0.000 3.007 635 T HA 0.032 4.380 4.350 -0.003 0.000 0.270 635 T C 0.611 175.335 174.700 0.039 0.000 1.107 635 T CA 0.105 62.218 62.100 0.023 0.000 1.118 635 T CB -0.645 68.229 68.868 0.011 0.000 0.889 635 T HN 0.164 nan 8.240 nan 0.000 0.506 636 L N 2.511 123.760 121.223 0.043 0.000 2.514 636 L HA 0.270 4.608 4.340 -0.003 0.000 0.280 636 L C -2.141 174.769 176.870 0.066 0.000 1.223 636 L CA -1.990 52.879 54.840 0.048 0.000 0.864 636 L CB -0.658 41.423 42.059 0.038 0.000 1.118 636 L HN 0.038 nan 8.230 nan 0.000 0.494 637 P HA -0.074 nan 4.420 nan 0.000 0.259 637 P C -0.317 177.045 177.300 0.104 0.000 1.163 637 P CA 0.375 63.526 63.100 0.085 0.000 0.760 637 P CB 0.140 31.892 31.700 0.086 0.000 0.762 638 D N 1.172 121.643 120.400 0.117 0.000 2.697 638 D HA -0.217 4.421 4.640 -0.003 0.000 0.235 638 D C 0.553 176.930 176.300 0.128 0.000 1.167 638 D CA 0.746 54.836 54.000 0.149 0.000 0.656 638 D CB -0.371 40.539 40.800 0.184 0.000 1.025 638 D HN 0.321 nan 8.370 nan 0.000 0.419 639 M N -0.645 119.017 119.600 0.104 0.000 2.755 639 M HA 0.020 4.498 4.480 -0.003 0.000 0.247 639 M C 1.766 178.101 176.300 0.059 0.000 1.275 639 M CA 0.879 56.222 55.300 0.071 0.000 1.252 639 M CB -0.449 32.198 32.600 0.078 0.000 1.215 639 M HN 0.157 nan 8.290 nan 0.000 0.527 640 Y N 0.799 121.093 120.300 -0.010 0.000 2.574 640 Y HA -0.122 4.426 4.550 -0.003 0.000 0.294 640 Y C 1.629 177.490 175.900 -0.066 0.000 1.142 640 Y CA 1.437 59.516 58.100 -0.035 0.000 1.314 640 Y CB -0.481 37.966 38.460 -0.022 0.000 0.991 640 Y HN 0.368 nan 8.280 nan 0.000 0.555 641 D N 0.142 120.496 120.400 -0.077 0.000 2.263 641 D HA -0.185 4.454 4.640 -0.003 0.000 0.208 641 D C 1.706 177.848 176.300 -0.263 0.000 0.971 641 D CA 1.651 55.596 54.000 -0.090 0.000 0.867 641 D CB 0.140 41.027 40.800 0.144 0.000 0.929 641 D HN 0.779 nan 8.370 nan 0.000 0.492 642 Q N -1.536 118.038 119.800 -0.375 0.000 2.342 642 Q HA 0.065 4.403 4.340 -0.003 0.000 0.261 642 Q C 2.301 178.141 176.000 -0.266 0.000 0.841 642 Q CA 0.059 55.602 55.803 -0.433 0.000 0.969 642 Q CB -0.272 28.021 28.738 -0.742 0.000 1.136 642 Q HN 0.115 nan 8.270 nan 0.000 0.528 643 C N 3.134 122.291 119.300 -0.238 0.000 2.440 643 C HA -0.075 4.383 4.460 -0.003 0.000 0.278 643 C C 2.527 177.387 174.990 -0.218 0.000 1.295 643 C CA 1.352 60.300 59.018 -0.118 0.000 1.738 643 C CB -0.681 27.062 27.740 0.005 0.000 1.987 643 C HN 0.633 nan 8.230 nan 0.000 0.492 644 K N 0.863 120.925 120.400 -0.564 0.000 2.097 644 K HA -0.298 4.020 4.320 -0.003 0.000 0.214 644 K C 1.456 177.888 176.600 -0.281 0.000 1.052 644 K CA 2.210 58.133 56.287 -0.605 0.000 0.932 644 K CB -0.982 30.869 32.500 -1.082 0.000 0.716 644 K HN 0.582 nan 8.250 nan 0.000 0.455 645 H N 0.276 119.278 119.070 -0.113 0.000 2.521 645 H HA 0.086 4.640 4.556 -0.003 0.000 0.286 645 H C 1.922 177.292 175.328 0.071 0.000 1.034 645 H CA 1.354 57.396 56.048 -0.010 0.000 1.278 645 H CB -0.109 29.627 29.762 -0.043 0.000 1.386 645 H HN 0.409 nan 8.280 nan 0.000 0.567 646 M N -0.831 118.832 119.600 0.105 0.000 2.657 646 M HA 0.004 4.482 4.480 -0.003 0.000 0.262 646 M C 1.747 178.067 176.300 0.034 0.000 1.213 646 M CA 0.197 55.531 55.300 0.058 0.000 1.182 646 M CB 0.361 32.959 32.600 -0.002 0.000 1.303 646 M HN 0.033 nan 8.290 nan 0.000 0.501 647 L N 0.108 121.353 121.223 0.036 0.000 2.131 647 L HA -0.200 4.138 4.340 -0.003 0.000 0.210 647 L C 2.538 179.452 176.870 0.074 0.000 1.092 647 L CA 2.013 56.876 54.840 0.039 0.000 0.759 647 L CB -1.550 40.550 42.059 0.068 0.000 0.903 647 L HN 0.338 nan 8.230 nan 0.000 0.435 648 Y N 0.751 121.056 120.300 0.007 0.000 2.069 648 Y HA -0.302 4.247 4.550 -0.003 0.000 0.278 648 Y C 2.449 178.366 175.900 0.029 0.000 1.175 648 Y CA 1.985 60.101 58.100 0.027 0.000 1.134 648 Y CB -0.803 37.687 38.460 0.050 0.000 0.965 648 Y HN -0.051 nan 8.280 nan 0.000 0.498 649 V N 0.759 120.508 119.914 -0.275 0.000 2.214 649 V HA -0.380 3.738 4.120 -0.003 0.000 0.247 649 V C 2.765 178.719 176.094 -0.233 0.000 1.051 649 V CA 2.913 65.011 62.300 -0.336 0.000 1.003 649 V CB -1.733 30.040 31.823 -0.083 0.000 0.635 649 V HN 0.660 nan 8.190 nan 0.000 0.447 650 S N 1.346 116.971 115.700 -0.125 0.000 2.420 650 S HA -0.235 4.233 4.470 -0.003 0.000 0.237 650 S C 1.973 176.532 174.600 -0.069 0.000 1.023 650 S CA 2.018 60.173 58.200 -0.075 0.000 0.991 650 S CB -0.742 62.440 63.200 -0.029 0.000 0.792 650 S HN 0.803 nan 8.310 nan 0.000 0.488 651 S N 0.410 116.065 115.700 -0.075 0.000 2.458 651 S HA 0.160 4.629 4.470 -0.003 0.000 0.223 651 S C 1.739 176.306 174.600 -0.054 0.000 1.019 651 S CA 0.602 58.785 58.200 -0.028 0.000 0.937 651 S CB -0.299 62.902 63.200 0.001 0.000 0.788 651 S HN 0.455 nan 8.310 nan 0.000 0.511 652 E N 1.358 121.443 120.200 -0.192 0.000 2.122 652 E HA 0.189 4.538 4.350 -0.003 0.000 0.190 652 E C 1.770 178.237 176.600 -0.221 0.000 0.977 652 E CA 0.439 56.700 56.400 -0.231 0.000 0.820 652 E CB -0.512 28.861 29.700 -0.544 0.000 0.770 652 E HN 0.432 nan 8.360 nan 0.000 0.462 653 L N -0.017 121.033 121.223 -0.288 0.000 2.093 653 L HA -0.120 4.218 4.340 -0.003 0.000 0.208 653 L C 2.204 178.620 176.870 -0.756 0.000 1.085 653 L CA 1.882 56.480 54.840 -0.404 0.000 0.755 653 L CB -0.454 41.367 42.059 -0.396 0.000 0.904 653 L HN 0.291 nan 8.230 nan 0.000 0.435 654 H N -0.492 118.125 119.070 -0.755 0.000 2.261 654 H HA -0.177 4.377 4.556 -0.003 0.000 0.301 654 H C 2.446 177.617 175.328 -0.262 0.000 1.067 654 H CA 2.065 57.750 56.048 -0.605 0.000 1.297 654 H CB -0.103 29.585 29.762 -0.123 0.000 1.377 654 H HN 0.146 nan 8.280 nan 0.000 0.492 655 R N -0.188 120.272 120.500 -0.068 0.000 2.244 655 R HA -0.126 4.212 4.340 -0.003 0.000 0.252 655 R C 0.697 176.936 176.300 -0.102 0.000 1.177 655 R CA 1.530 57.609 56.100 -0.035 0.000 1.004 655 R CB -0.036 30.275 30.300 0.019 0.000 0.873 655 R HN 0.362 nan 8.270 nan 0.000 0.469 656 L N 0.372 121.502 121.223 -0.155 0.000 2.766 656 L HA 0.130 4.468 4.340 -0.003 0.000 0.242 656 L C 0.158 176.967 176.870 -0.101 0.000 1.136 656 L CA 0.385 55.166 54.840 -0.098 0.000 0.933 656 L CB 0.245 42.263 42.059 -0.067 0.000 1.241 656 L HN 0.185 nan 8.230 nan 0.000 0.522 657 Q N -0.077 119.612 119.800 -0.185 0.000 2.457 657 Q HA -0.164 4.174 4.340 -0.003 0.000 0.283 657 Q C 0.254 176.281 176.000 0.045 0.000 1.234 657 Q CA 0.361 56.117 55.803 -0.078 0.000 0.877 657 Q CB -2.568 26.143 28.738 -0.045 0.000 1.250 657 Q HN 0.187 nan 8.270 nan 0.000 0.481 658 V N 1.035 120.969 119.914 0.033 0.000 2.928 658 V HA 0.072 4.190 4.120 -0.003 0.000 0.307 658 V C 1.271 177.598 176.094 0.388 0.000 1.105 658 V CA 0.861 63.271 62.300 0.183 0.000 1.223 658 V CB 1.030 32.977 31.823 0.207 0.000 0.930 658 V HN 0.547 nan 8.190 nan 0.000 0.499 659 S N 3.186 119.081 115.700 0.324 0.000 2.654 659 S HA 0.372 4.841 4.470 -0.003 0.000 0.283 659 S C 0.528 175.379 174.600 0.418 0.000 1.180 659 S CA -0.551 57.883 58.200 0.389 0.000 1.021 659 S CB 0.849 64.188 63.200 0.231 0.000 1.018 659 S HN 0.614 nan 8.310 nan 0.000 0.532 660 Y N 1.294 121.799 120.300 0.341 0.000 2.228 660 Y HA -0.184 4.365 4.550 -0.003 0.000 0.285 660 Y C 2.111 178.046 175.900 0.059 0.000 1.178 660 Y CA 2.212 60.368 58.100 0.094 0.000 1.202 660 Y CB -0.427 38.156 38.460 0.206 0.000 0.974 660 Y HN 0.897 nan 8.280 nan 0.000 0.527 661 E N -0.519 119.749 120.200 0.114 0.000 2.072 661 E HA -0.173 4.176 4.350 -0.003 0.000 0.190 661 E C 2.071 178.660 176.600 -0.018 0.000 0.982 661 E CA 1.218 57.622 56.400 0.006 0.000 0.803 661 E CB -0.057 29.683 29.700 0.067 0.000 0.755 661 E HN 0.633 nan 8.360 nan 0.000 0.453 662 E N 0.188 120.410 120.200 0.037 0.000 2.047 662 E HA -0.213 4.135 4.350 -0.003 0.000 0.191 662 E C 1.894 178.489 176.600 -0.009 0.000 0.987 662 E CA 0.958 57.373 56.400 0.026 0.000 0.799 662 E CB -0.284 29.454 29.700 0.063 0.000 0.752 662 E HN 0.249 nan 8.360 nan 0.000 0.449 663 Y N 2.179 122.373 120.300 -0.175 0.000 1.977 663 Y HA -0.335 4.214 4.550 -0.003 0.000 0.264 663 Y C 2.104 177.855 175.900 -0.247 0.000 1.167 663 Y CA 1.833 59.744 58.100 -0.315 0.000 1.102 663 Y CB -0.708 37.178 38.460 -0.956 0.000 0.948 663 Y HN -0.058 nan 8.280 nan 0.000 0.489 664 L N -0.638 120.261 121.223 -0.539 0.000 2.064 664 L HA -0.416 3.922 4.340 -0.003 0.000 0.216 664 L C 2.583 179.289 176.870 -0.274 0.000 1.077 664 L CA 1.951 56.487 54.840 -0.506 0.000 0.766 664 L CB -1.004 40.824 42.059 -0.385 0.000 0.890 664 L HN 0.485 nan 8.230 nan 0.000 0.435 665 C N -1.260 117.949 119.300 -0.153 0.000 2.450 665 C HA -0.069 4.389 4.460 -0.003 0.000 0.279 665 C C 2.745 177.689 174.990 -0.077 0.000 1.335 665 C CA 0.295 59.295 59.018 -0.030 0.000 1.749 665 C CB -0.648 27.113 27.740 0.035 0.000 1.963 665 C HN 0.495 nan 8.230 nan 0.000 0.501 666 M N 1.021 120.535 119.600 -0.143 0.000 2.160 666 M HA -0.108 4.370 4.480 -0.003 0.000 0.264 666 M C 2.425 178.552 176.300 -0.288 0.000 1.073 666 M CA 1.440 56.628 55.300 -0.188 0.000 1.142 666 M CB -0.564 31.970 32.600 -0.109 0.000 1.358 666 M HN 0.315 nan 8.290 nan 0.000 0.422 667 K N 0.096 120.319 120.400 -0.295 0.000 2.152 667 K HA -0.159 4.159 4.320 -0.003 0.000 0.206 667 K C 1.588 178.138 176.600 -0.084 0.000 1.048 667 K CA 1.790 57.917 56.287 -0.267 0.000 0.933 667 K CB -0.068 32.107 32.500 -0.542 0.000 0.721 667 K HN 0.258 nan 8.250 nan 0.000 0.447 668 T N 1.700 116.222 114.554 -0.053 0.000 2.770 668 T HA -0.057 4.292 4.350 -0.003 0.000 0.263 668 T C 1.797 176.438 174.700 -0.098 0.000 1.039 668 T CA 1.098 63.167 62.100 -0.052 0.000 1.142 668 T CB -0.081 68.629 68.868 -0.263 0.000 0.868 668 T HN 0.164 nan 8.240 nan 0.000 0.435 669 L N 0.683 121.853 121.223 -0.088 0.000 2.083 669 L HA -0.037 4.301 4.340 -0.003 0.000 0.209 669 L C 2.440 179.307 176.870 -0.005 0.000 1.083 669 L CA 1.001 55.829 54.840 -0.019 0.000 0.752 669 L CB -0.560 41.502 42.059 0.006 0.000 0.899 669 L HN 0.277 nan 8.230 nan 0.000 0.433 670 L N -0.430 120.731 121.223 -0.103 0.000 2.127 670 L HA -0.271 4.067 4.340 -0.003 0.000 0.211 670 L C 2.477 179.370 176.870 0.039 0.000 1.089 670 L CA 1.121 55.899 54.840 -0.103 0.000 0.757 670 L CB -0.401 41.500 42.059 -0.263 0.000 0.899 670 L HN 0.375 nan 8.230 nan 0.000 0.434 671 L N -0.002 121.264 121.223 0.072 0.000 2.275 671 L HA -0.142 4.196 4.340 -0.003 0.000 0.215 671 L C 1.632 178.628 176.870 0.211 0.000 1.119 671 L CA 0.922 55.853 54.840 0.151 0.000 0.790 671 L CB 0.135 42.267 42.059 0.122 0.000 0.919 671 L HN 0.315 nan 8.230 nan 0.000 0.443 672 L N -2.238 119.095 121.223 0.184 0.000 2.910 672 L HA 0.176 4.514 4.340 -0.003 0.000 0.252 672 L C 1.931 178.961 176.870 0.268 0.000 1.195 672 L CA -0.296 54.714 54.840 0.283 0.000 1.003 672 L CB 0.332 42.469 42.059 0.131 0.000 1.328 672 L HN -0.049 nan 8.230 nan 0.000 0.540 673 S N -0.536 115.301 115.700 0.228 0.000 2.383 673 S HA 0.004 4.472 4.470 -0.003 0.000 0.227 673 S C 1.056 175.804 174.600 0.247 0.000 1.026 673 S CA 0.775 59.137 58.200 0.270 0.000 0.981 673 S CB 0.152 63.474 63.200 0.204 0.000 0.818 673 S HN 0.363 nan 8.310 nan 0.000 0.472 674 S N 0.101 115.851 115.700 0.084 0.000 2.568 674 S HA 0.707 5.175 4.470 -0.003 0.000 0.302 674 S C -0.518 173.981 174.600 -0.167 0.000 1.082 674 S CA -0.727 57.328 58.200 -0.240 0.000 1.009 674 S CB 1.971 64.570 63.200 -1.002 0.000 1.069 674 S HN 0.278 nan 8.310 nan 0.000 0.500 675 V N 0.562 120.333 119.914 -0.239 0.000 3.130 675 V HA 0.627 4.745 4.120 -0.003 0.000 0.310 675 V C -2.655 173.308 176.094 -0.219 0.000 1.158 675 V CA -2.246 59.882 62.300 -0.287 0.000 1.029 675 V CB 1.037 32.654 31.823 -0.343 0.000 1.057 675 V HN 0.528 nan 8.190 nan 0.000 0.436 676 P HA -0.096 nan 4.420 nan 0.000 0.208 676 P C 0.757 177.985 177.300 -0.120 0.000 1.180 676 P CA 2.911 65.931 63.100 -0.134 0.000 0.935 676 P CB 0.052 31.676 31.700 -0.127 0.000 0.785 677 K N -4.736 115.593 120.400 -0.118 0.000 1.317 677 K HA -0.033 4.285 4.320 -0.003 0.000 0.092 677 K C -0.397 176.154 176.600 -0.082 0.000 2.323 677 K CA 0.885 57.112 56.287 -0.099 0.000 0.990 677 K CB -1.421 31.028 32.500 -0.085 0.000 2.612 677 K HN 0.030 nan 8.250 nan 0.000 0.377 678 D N 1.237 121.588 120.400 -0.082 0.000 2.440 678 D HA 0.287 4.925 4.640 -0.003 0.000 0.216 678 D C 0.732 176.988 176.300 -0.075 0.000 1.150 678 D CA 0.495 54.456 54.000 -0.065 0.000 0.832 678 D CB 0.693 41.461 40.800 -0.054 0.000 0.992 678 D HN 0.513 nan 8.370 nan 0.000 0.502 679 G N 1.385 110.121 108.800 -0.107 0.000 2.916 679 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.533 679 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.533 679 G C -0.444 174.374 174.900 -0.135 0.000 1.516 679 G CA -0.629 44.394 45.100 -0.129 0.000 0.944 679 G HN 0.227 nan 8.290 nan 0.000 0.555 680 L N 0.172 121.300 121.223 -0.159 0.000 2.344 680 L HA 0.515 4.853 4.340 -0.003 0.000 0.272 680 L C 1.419 178.269 176.870 -0.034 0.000 1.035 680 L CA -1.131 53.633 54.840 -0.127 0.000 0.807 680 L CB 1.412 43.359 42.059 -0.186 0.000 1.237 680 L HN 0.537 nan 8.230 nan 0.000 0.442 681 K N -0.222 120.188 120.400 0.017 0.000 2.366 681 K HA -0.091 4.227 4.320 -0.003 0.000 0.202 681 K C 0.745 177.389 176.600 0.075 0.000 1.045 681 K CA 1.029 57.376 56.287 0.101 0.000 0.934 681 K CB -0.225 32.488 32.500 0.356 0.000 0.746 681 K HN 0.441 nan 8.250 nan 0.000 0.470 682 S N 0.090 115.828 115.700 0.064 0.000 2.668 682 S HA 0.091 4.559 4.470 -0.003 0.000 0.244 682 S C 0.718 175.368 174.600 0.083 0.000 1.140 682 S CA -0.529 57.707 58.200 0.060 0.000 1.134 682 S CB 0.591 63.828 63.200 0.060 0.000 0.954 682 S HN 0.117 nan 8.310 nan 0.000 0.490 683 Q N 2.779 122.618 119.800 0.065 0.000 2.133 683 Q HA -0.248 4.090 4.340 -0.003 0.000 0.208 683 Q C 1.531 177.630 176.000 0.165 0.000 0.991 683 Q CA 2.457 58.323 55.803 0.105 0.000 0.867 683 Q CB -0.171 28.593 28.738 0.042 0.000 0.911 683 Q HN 0.661 nan 8.270 nan 0.000 0.417 684 E N 0.316 120.573 120.200 0.095 0.000 2.021 684 E HA -0.213 4.135 4.350 -0.003 0.000 0.200 684 E C 2.035 178.684 176.600 0.082 0.000 1.015 684 E CA 1.451 57.895 56.400 0.073 0.000 0.824 684 E CB -1.133 28.591 29.700 0.041 0.000 0.762 684 E HN 0.397 nan 8.360 nan 0.000 0.454 685 L N -0.320 120.950 121.223 0.079 0.000 1.997 685 L HA -0.244 4.094 4.340 -0.003 0.000 0.216 685 L C 2.405 179.331 176.870 0.094 0.000 1.074 685 L CA 1.868 56.750 54.840 0.070 0.000 0.763 685 L CB -0.355 41.742 42.059 0.064 0.000 0.890 685 L HN 0.170 nan 8.230 nan 0.000 0.434 686 F N 1.160 121.115 119.950 0.009 0.000 2.039 686 F HA -0.401 4.124 4.527 -0.004 0.000 0.296 686 F C 2.321 178.139 175.800 0.030 0.000 1.119 686 F CA 2.405 60.415 58.000 0.016 0.000 1.211 686 F CB -0.745 38.256 39.000 0.002 0.000 0.956 686 F HN 0.272 nan 8.300 nan 0.000 0.496 687 D N -0.050 120.246 120.400 -0.173 0.000 2.087 687 D HA -0.219 4.419 4.640 -0.003 0.000 0.192 687 D C 2.187 178.375 176.300 -0.187 0.000 0.993 687 D CA 1.573 55.407 54.000 -0.277 0.000 0.828 687 D CB -0.609 40.165 40.800 -0.043 0.000 0.968 687 D HN 0.353 nan 8.370 nan 0.000 0.448 688 E N 1.124 121.280 120.200 -0.073 0.000 2.095 688 E HA -0.221 4.127 4.350 -0.003 0.000 0.212 688 E C 2.376 178.946 176.600 -0.050 0.000 1.044 688 E CA 0.996 57.370 56.400 -0.044 0.000 0.857 688 E CB -0.563 29.131 29.700 -0.011 0.000 0.764 688 E HN 0.374 nan 8.360 nan 0.000 0.462 689 I N 0.011 120.558 120.570 -0.038 0.000 2.113 689 I HA -0.291 3.877 4.170 -0.003 0.000 0.238 689 I C 2.932 179.092 176.117 0.071 0.000 1.070 689 I CA 1.462 62.789 61.300 0.045 0.000 1.332 689 I CB -0.398 37.653 38.000 0.085 0.000 1.044 689 I HN 0.120 nan 8.210 nan 0.000 0.402 690 R N 0.564 120.984 120.500 -0.133 0.000 2.119 690 R HA -0.296 4.042 4.340 -0.003 0.000 0.246 690 R C 2.338 178.636 176.300 -0.004 0.000 1.146 690 R CA 2.221 58.242 56.100 -0.131 0.000 0.962 690 R CB -0.302 29.728 30.300 -0.449 0.000 0.863 690 R HN 0.184 nan 8.270 nan 0.000 0.442 691 M N 0.722 120.289 119.600 -0.056 0.000 2.180 691 M HA -0.194 4.284 4.480 -0.003 0.000 0.260 691 M C 2.275 178.562 176.300 -0.022 0.000 1.071 691 M CA 2.814 58.101 55.300 -0.022 0.000 1.096 691 M CB -1.180 31.397 32.600 -0.040 0.000 1.276 691 M HN 0.367 nan 8.290 nan 0.000 0.426 692 T N -1.881 112.622 114.554 -0.085 0.000 2.822 692 T HA -0.223 4.125 4.350 -0.003 0.000 0.270 692 T C 1.692 176.206 174.700 -0.310 0.000 1.064 692 T CA 1.780 63.759 62.100 -0.201 0.000 1.131 692 T CB -1.028 67.668 68.868 -0.286 0.000 0.858 692 T HN 0.496 nan 8.240 nan 0.000 0.483 693 Y N 0.627 120.917 120.300 -0.017 0.000 2.475 693 Y HA 0.406 4.954 4.550 -0.004 0.000 0.289 693 Y C 2.191 178.105 175.900 0.023 0.000 1.121 693 Y CA -0.305 57.789 58.100 -0.011 0.000 1.257 693 Y CB -0.159 38.282 38.460 -0.030 0.000 1.026 693 Y HN 0.269 nan 8.280 nan 0.000 0.555 694 I N -0.658 120.000 120.570 0.146 0.000 2.716 694 I HA -0.183 3.985 4.170 -0.003 0.000 0.259 694 I C 1.838 178.063 176.117 0.180 0.000 1.172 694 I CA 0.729 62.147 61.300 0.196 0.000 1.478 694 I CB -0.072 38.072 38.000 0.239 0.000 1.104 694 I HN 0.076 nan 8.210 nan 0.000 0.439 695 K N 0.716 121.161 120.400 0.075 0.000 2.021 695 K HA -0.130 4.189 4.320 -0.003 0.000 0.205 695 K C 1.908 178.509 176.600 0.001 0.000 1.047 695 K CA 1.011 57.313 56.287 0.026 0.000 0.943 695 K CB -0.533 31.946 32.500 -0.034 0.000 0.725 695 K HN 0.051 nan 8.250 nan 0.000 0.439 696 E N 1.602 121.768 120.200 -0.057 0.000 2.219 696 E HA -0.182 4.166 4.350 -0.003 0.000 0.198 696 E C 1.788 178.395 176.600 0.012 0.000 0.998 696 E CA 0.627 56.990 56.400 -0.063 0.000 0.818 696 E CB -0.227 29.383 29.700 -0.150 0.000 0.741 696 E HN 0.125 nan 8.360 nan 0.000 0.477 697 L N -0.386 120.871 121.223 0.057 0.000 2.027 697 L HA 0.085 4.423 4.340 -0.003 0.000 0.206 697 L C 2.201 179.119 176.870 0.079 0.000 1.074 697 L CA 2.349 57.228 54.840 0.066 0.000 0.745 697 L CB -1.200 40.900 42.059 0.068 0.000 0.898 697 L HN 0.208 nan 8.230 nan 0.000 0.433 698 G N -0.207 108.663 108.800 0.118 0.000 2.469 698 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.219 698 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.219 698 G C 1.601 176.499 174.900 -0.003 0.000 1.150 698 G CA 1.108 46.254 45.100 0.077 0.000 0.763 698 G HN 0.499 nan 8.290 nan 0.000 0.561 699 K N 0.717 121.110 120.400 -0.012 0.000 2.097 699 K HA 0.100 4.418 4.320 -0.003 0.000 0.205 699 K C 2.887 179.484 176.600 -0.005 0.000 1.050 699 K CA 0.922 57.195 56.287 -0.023 0.000 0.938 699 K CB -0.238 32.247 32.500 -0.025 0.000 0.718 699 K HN 0.275 nan 8.250 nan 0.000 0.442 700 A N 1.648 124.475 122.820 0.012 0.000 1.972 700 A HA -0.106 4.212 4.320 -0.003 0.000 0.219 700 A C 2.079 179.681 177.584 0.029 0.000 1.169 700 A CA 1.177 53.228 52.037 0.025 0.000 0.635 700 A CB -0.506 18.511 19.000 0.028 0.000 0.810 700 A HN 0.190 nan 8.150 nan 0.000 0.446 701 I N -0.765 119.821 120.570 0.026 0.000 2.716 701 I HA -0.108 4.060 4.170 -0.003 0.000 0.259 701 I C 2.103 178.220 176.117 0.001 0.000 1.172 701 I CA 0.422 61.737 61.300 0.027 0.000 1.478 701 I CB -0.138 37.891 38.000 0.048 0.000 1.104 701 I HN 0.105 nan 8.210 nan 0.000 0.439 702 V N 1.018 120.918 119.914 -0.024 0.000 2.343 702 V HA -0.230 3.889 4.120 -0.003 0.000 0.247 702 V C 1.028 177.112 176.094 -0.017 0.000 1.051 702 V CA 1.455 63.729 62.300 -0.043 0.000 1.036 702 V CB -0.779 31.009 31.823 -0.059 0.000 0.654 702 V HN 0.381 nan 8.190 nan 0.000 0.451 703 K N 2.585 122.984 120.400 -0.001 0.000 2.021 703 K HA 0.306 4.624 4.320 -0.003 0.000 0.238 703 K C 0.210 176.823 176.600 0.021 0.000 1.149 703 K CA 0.169 56.464 56.287 0.013 0.000 1.105 703 K CB -0.275 32.240 32.500 0.024 0.000 1.246 703 K HN 0.687 nan 8.250 nan 0.000 0.307 709 S N 0.700 116.400 115.700 0.000 0.000 4.146 709 S HA -0.197 4.271 4.470 -0.003 0.000 0.626 709 S C -0.638 173.979 174.600 0.029 0.000 1.882 709 S CA 1.561 59.772 58.200 0.017 0.000 4.221 709 S CB -1.808 61.408 63.200 0.027 0.000 0.205 709 S HN 0.970 nan 8.310 nan 0.000 0.483 710 Q N 2.813 122.647 119.800 0.057 0.000 2.294 710 Q HA 0.357 4.695 4.340 -0.003 0.000 0.222 710 Q C 0.499 176.561 176.000 0.105 0.000 0.903 710 Q CA 1.119 56.984 55.803 0.103 0.000 0.966 710 Q CB -1.775 27.030 28.738 0.110 0.000 1.091 710 Q HN 0.571 nan 8.270 nan 0.000 0.438 711 N N 0.295 119.003 118.700 0.013 0.000 2.396 711 N HA -0.207 4.532 4.740 -0.003 0.000 0.191 711 N C 0.234 175.772 175.510 0.046 0.000 1.015 711 N CA 1.483 54.517 53.050 -0.027 0.000 0.893 711 N CB -0.407 37.985 38.487 -0.159 0.000 0.956 711 N HN 0.599 nan 8.380 nan 0.000 0.445 712 W N 0.883 122.243 121.300 0.099 0.000 2.425 712 W HA -0.063 4.595 4.660 -0.004 0.000 0.277 712 W C 2.479 179.131 176.519 0.223 0.000 1.231 712 W CA 0.295 57.719 57.345 0.132 0.000 1.248 712 W CB -0.037 29.460 29.460 0.061 0.000 1.117 712 W HN 0.235 nan 8.180 nan 0.000 0.568 713 Q N 0.817 120.850 119.800 0.388 0.000 2.137 713 Q HA -0.188 4.151 4.340 -0.003 0.000 0.198 713 Q C 2.257 178.445 176.000 0.313 0.000 0.960 713 Q CA 1.173 57.164 55.803 0.314 0.000 0.847 713 Q CB -0.087 28.767 28.738 0.193 0.000 0.915 713 Q HN 0.054 nan 8.270 nan 0.000 0.448 714 R N 0.079 120.725 120.500 0.243 0.000 2.073 714 R HA -0.154 4.184 4.340 -0.003 0.000 0.234 714 R C 1.867 178.278 176.300 0.184 0.000 1.134 714 R CA 1.789 57.989 56.100 0.168 0.000 0.952 714 R CB -1.012 29.358 30.300 0.117 0.000 0.850 714 R HN 0.380 nan 8.270 nan 0.000 0.433 715 F N 0.085 120.117 119.950 0.137 0.000 2.154 715 F HA -0.262 4.263 4.527 -0.003 0.000 0.301 715 F C 1.926 177.820 175.800 0.157 0.000 1.087 715 F CA 2.012 60.097 58.000 0.142 0.000 1.274 715 F CB -0.581 38.570 39.000 0.251 0.000 1.009 715 F HN 0.204 nan 8.300 nan 0.000 0.485 716 Y N 0.988 121.450 120.300 0.269 0.000 2.089 716 Y HA -0.278 4.270 4.550 -0.003 0.000 0.282 716 Y C 2.552 178.465 175.900 0.023 0.000 1.139 716 Y CA 2.240 60.440 58.100 0.167 0.000 1.123 716 Y CB -0.761 37.795 38.460 0.161 0.000 0.980 716 Y HN 0.148 nan 8.280 nan 0.000 0.493 717 Q N 0.150 119.940 119.800 -0.017 0.000 2.112 717 Q HA -0.234 4.104 4.340 -0.003 0.000 0.206 717 Q C 2.320 178.197 176.000 -0.205 0.000 0.987 717 Q CA 2.190 57.932 55.803 -0.101 0.000 0.858 717 Q CB -0.387 28.384 28.738 0.056 0.000 0.905 717 Q HN 0.549 nan 8.270 nan 0.000 0.420 718 L N -0.040 121.060 121.223 -0.205 0.000 2.027 718 L HA -0.165 4.173 4.340 -0.003 0.000 0.206 718 L C 2.490 179.132 176.870 -0.381 0.000 1.074 718 L CA 1.298 55.992 54.840 -0.243 0.000 0.745 718 L CB -0.803 41.112 42.059 -0.240 0.000 0.898 718 L HN 0.251 nan 8.230 nan 0.000 0.433 719 T N -0.562 113.665 114.554 -0.544 0.000 2.674 719 T HA -0.235 4.113 4.350 -0.003 0.000 0.265 719 T C 1.895 176.336 174.700 -0.431 0.000 1.039 719 T CA 1.501 63.174 62.100 -0.712 0.000 1.150 719 T CB -0.157 68.301 68.868 -0.684 0.000 0.864 719 T HN 0.060 nan 8.240 nan 0.000 0.427 720 K N 0.860 121.090 120.400 -0.284 0.000 2.442 720 K HA -0.003 4.315 4.320 -0.003 0.000 0.199 720 K C 1.824 178.392 176.600 -0.054 0.000 1.044 720 K CA 0.466 56.693 56.287 -0.102 0.000 0.941 720 K CB -0.379 31.866 32.500 -0.426 0.000 0.759 720 K HN 0.241 nan 8.250 nan 0.000 0.472 721 L N -0.191 120.955 121.223 -0.129 0.000 2.102 721 L HA 0.047 4.385 4.340 -0.003 0.000 0.202 721 L C 1.526 178.362 176.870 -0.056 0.000 1.076 721 L CA 1.361 56.169 54.840 -0.054 0.000 0.761 721 L CB -0.282 41.730 42.059 -0.079 0.000 0.921 721 L HN 0.145 nan 8.230 nan 0.000 0.444 722 L N -0.143 120.978 121.223 -0.171 0.000 2.187 722 L HA -0.237 4.102 4.340 -0.003 0.000 0.213 722 L C 1.849 178.767 176.870 0.080 0.000 1.100 722 L CA 1.770 56.523 54.840 -0.144 0.000 0.765 722 L CB -0.976 40.917 42.059 -0.277 0.000 0.904 722 L HN 0.395 nan 8.230 nan 0.000 0.437 723 D N -1.198 119.318 120.400 0.193 0.000 2.194 723 D HA -0.154 4.484 4.640 -0.003 0.000 0.204 723 D C 2.267 178.723 176.300 0.261 0.000 0.964 723 D CA 1.020 55.226 54.000 0.345 0.000 0.846 723 D CB 0.014 41.007 40.800 0.321 0.000 0.962 723 D HN 0.069 nan 8.370 nan 0.000 0.490 724 S N -0.026 115.772 115.700 0.164 0.000 2.419 724 S HA -0.195 4.273 4.470 -0.003 0.000 0.235 724 S C 1.878 176.565 174.600 0.145 0.000 1.019 724 S CA 0.876 59.176 58.200 0.167 0.000 0.982 724 S CB -0.159 63.177 63.200 0.226 0.000 0.789 724 S HN 0.036 nan 8.310 nan 0.000 0.490 725 M N 0.943 120.576 119.600 0.055 0.000 2.065 725 M HA -0.100 4.378 4.480 -0.003 0.000 0.259 725 M C 1.916 178.189 176.300 -0.046 0.000 1.069 725 M CA 1.830 57.100 55.300 -0.050 0.000 1.110 725 M CB -2.175 30.291 32.600 -0.224 0.000 1.328 725 M HN 0.496 nan 8.290 nan 0.000 0.405 726 H N -0.117 119.024 119.070 0.117 0.000 2.466 726 H HA -0.134 4.420 4.556 -0.003 0.000 0.297 726 H C 2.085 177.466 175.328 0.089 0.000 1.113 726 H CA 1.659 57.799 56.048 0.154 0.000 1.273 726 H CB -0.164 29.672 29.762 0.123 0.000 1.371 726 H HN 0.558 nan 8.280 nan 0.000 0.528 727 E N 0.070 120.365 120.200 0.159 0.000 2.008 727 E HA -0.110 4.238 4.350 -0.003 0.000 0.191 727 E C 2.446 179.054 176.600 0.014 0.000 0.986 727 E CA 1.135 57.578 56.400 0.073 0.000 0.807 727 E CB -0.101 29.628 29.700 0.048 0.000 0.766 727 E HN 0.172 nan 8.360 nan 0.000 0.450 728 V N 1.729 121.660 119.914 0.028 0.000 2.233 728 V HA -0.314 3.804 4.120 -0.003 0.000 0.252 728 V C 2.526 178.593 176.094 -0.046 0.000 1.063 728 V CA 1.938 64.248 62.300 0.017 0.000 1.032 728 V CB -0.815 31.092 31.823 0.140 0.000 0.645 728 V HN 0.126 nan 8.190 nan 0.000 0.446 729 V N -0.187 119.695 119.914 -0.054 0.000 2.324 729 V HA -0.374 3.744 4.120 -0.003 0.000 0.250 729 V C 2.465 178.511 176.094 -0.080 0.000 1.060 729 V CA 2.471 64.695 62.300 -0.128 0.000 1.042 729 V CB -0.787 30.912 31.823 -0.207 0.000 0.650 729 V HN 0.724 nan 8.190 nan 0.000 0.450 730 E N 0.743 120.941 120.200 -0.004 0.000 2.065 730 E HA -0.324 4.024 4.350 -0.003 0.000 0.201 730 E C 1.920 178.522 176.600 0.002 0.000 1.016 730 E CA 2.398 58.819 56.400 0.036 0.000 0.818 730 E CB -0.156 29.572 29.700 0.046 0.000 0.749 730 E HN 0.796 nan 8.360 nan 0.000 0.453 731 N N 0.315 118.968 118.700 -0.080 0.000 2.106 731 N HA -0.106 4.632 4.740 -0.003 0.000 0.188 731 N C 1.868 177.378 175.510 0.001 0.000 1.029 731 N CA 1.132 54.115 53.050 -0.111 0.000 0.848 731 N CB -0.286 37.925 38.487 -0.460 0.000 1.007 731 N HN 0.152 nan 8.380 nan 0.000 0.423 732 L N 0.256 121.453 121.223 -0.043 0.000 2.263 732 L HA -0.151 4.187 4.340 -0.003 0.000 0.216 732 L C 1.699 178.635 176.870 0.110 0.000 1.111 732 L CA 0.928 55.788 54.840 0.032 0.000 0.773 732 L CB -0.392 41.641 42.059 -0.042 0.000 0.906 732 L HN 0.255 nan 8.230 nan 0.000 0.439 733 L N -1.159 120.106 121.223 0.071 0.000 2.221 733 L HA -0.021 4.317 4.340 -0.003 0.000 0.202 733 L C 2.050 179.041 176.870 0.202 0.000 1.074 733 L CA 0.370 55.269 54.840 0.099 0.000 0.795 733 L CB -0.429 41.623 42.059 -0.011 0.000 0.960 733 L HN 0.224 nan 8.230 nan 0.000 0.458 734 N N -0.582 118.226 118.700 0.179 0.000 2.519 734 N HA -0.212 4.526 4.740 -0.003 0.000 0.186 734 N C 1.396 177.029 175.510 0.205 0.000 1.062 734 N CA 1.217 54.379 53.050 0.186 0.000 0.910 734 N CB -0.064 38.498 38.487 0.125 0.000 0.958 734 N HN 0.341 nan 8.380 nan 0.000 0.445 735 Y N -0.071 120.324 120.300 0.158 0.000 2.464 735 Y HA 0.068 4.616 4.550 -0.003 0.000 0.288 735 Y C 2.455 178.491 175.900 0.227 0.000 1.133 735 Y CA 0.109 58.311 58.100 0.170 0.000 1.223 735 Y CB -0.584 37.959 38.460 0.138 0.000 1.187 735 Y HN 0.121 nan 8.280 nan 0.000 0.539 736 C N -0.231 119.357 119.300 0.481 0.000 2.450 736 C HA -0.128 4.330 4.460 -0.003 0.000 0.279 736 C C 2.564 177.837 174.990 0.473 0.000 1.335 736 C CA 0.738 60.043 59.018 0.477 0.000 1.749 736 C CB -1.864 26.107 27.740 0.386 0.000 1.963 736 C HN 0.550 nan 8.230 nan 0.000 0.501 737 F N 1.664 121.740 119.950 0.210 0.000 2.113 737 F HA -0.024 4.501 4.527 -0.003 0.000 0.297 737 F C 2.566 178.506 175.800 0.233 0.000 1.103 737 F CA 1.948 60.069 58.000 0.202 0.000 1.248 737 F CB -0.742 38.343 39.000 0.141 0.000 0.999 737 F HN 0.325 nan 8.300 nan 0.000 0.475 738 Q N -0.710 119.238 119.800 0.245 0.000 2.045 738 Q HA -0.246 4.092 4.340 -0.003 0.000 0.206 738 Q C 2.152 178.192 176.000 0.067 0.000 0.991 738 Q CA 2.621 58.464 55.803 0.068 0.000 0.851 738 Q CB -0.873 27.844 28.738 -0.035 0.000 0.911 738 Q HN 0.526 nan 8.270 nan 0.000 0.418 739 T N -1.659 113.017 114.554 0.203 0.000 3.098 739 T HA -0.121 4.227 4.350 -0.003 0.000 0.266 739 T C 1.301 176.257 174.700 0.426 0.000 1.145 739 T CA 0.678 62.955 62.100 0.295 0.000 1.092 739 T CB -0.225 68.887 68.868 0.406 0.000 0.908 739 T HN 0.281 nan 8.240 nan 0.000 0.526 740 F N 1.122 121.126 119.950 0.090 0.000 2.530 740 F HA 0.392 4.917 4.527 -0.003 0.000 0.292 740 F C 1.281 176.919 175.800 -0.270 0.000 1.109 740 F CA -0.423 57.419 58.000 -0.263 0.000 1.450 740 F CB -0.098 38.454 39.000 -0.747 0.000 1.114 740 F HN 0.129 nan 8.300 nan 0.000 0.560 741 L N -0.440 120.476 121.223 -0.511 0.000 2.255 741 L HA 0.108 4.446 4.340 -0.003 0.000 0.196 741 L C 0.433 177.121 176.870 -0.303 0.000 1.202 741 L CA 0.283 54.788 54.840 -0.560 0.000 0.819 741 L CB -1.238 40.555 42.059 -0.444 0.000 1.006 741 L HN -0.161 nan 8.230 nan 0.000 0.480 742 D N 0.941 121.234 120.400 -0.179 0.000 2.586 742 D HA -0.129 4.509 4.640 -0.003 0.000 0.234 742 D C 0.761 177.005 176.300 -0.093 0.000 1.132 742 D CA 0.708 54.640 54.000 -0.113 0.000 0.860 742 D CB 0.700 41.459 40.800 -0.068 0.000 1.159 742 D HN 0.174 nan 8.370 nan 0.000 0.490 743 K N 1.962 122.305 120.400 -0.096 0.000 2.393 743 K HA 0.008 4.327 4.320 -0.003 0.000 0.193 743 K C 1.088 177.639 176.600 -0.083 0.000 1.026 743 K CA 0.117 56.354 56.287 -0.083 0.000 1.064 743 K CB 0.313 32.757 32.500 -0.093 0.000 0.833 743 K HN 0.420 nan 8.250 nan 0.000 0.521 744 T N 1.720 116.230 114.554 -0.073 0.000 3.139 744 T HA -0.051 4.297 4.350 -0.003 0.000 0.267 744 T C 1.391 176.049 174.700 -0.071 0.000 1.164 744 T CA 0.592 62.648 62.100 -0.073 0.000 1.075 744 T CB -0.024 68.813 68.868 -0.053 0.000 0.904 744 T HN 0.186 nan 8.240 nan 0.000 0.540 745 M N 0.113 119.682 119.600 -0.051 0.000 2.248 745 M HA 0.110 4.588 4.480 -0.003 0.000 0.265 745 M C 1.683 177.954 176.300 -0.047 0.000 1.079 745 M CA 0.674 55.971 55.300 -0.005 0.000 1.150 745 M CB -0.711 31.924 32.600 0.059 0.000 1.366 745 M HN 0.207 nan 8.290 nan 0.000 0.433 746 S N -0.265 115.360 115.700 -0.123 0.000 2.765 746 S HA -0.123 4.345 4.470 -0.003 0.000 0.266 746 S C 0.346 174.988 174.600 0.069 0.000 1.302 746 S CA 0.347 58.365 58.200 -0.305 0.000 1.274 746 S CB -1.722 60.913 63.200 -0.942 0.000 1.559 746 S HN 0.465 nan 8.310 nan 0.000 0.658 747 I N 1.762 122.454 120.570 0.203 0.000 2.395 747 I HA 0.419 4.587 4.170 -0.003 0.000 0.289 747 I C 0.453 176.693 176.117 0.205 0.000 1.023 747 I CA -0.051 61.404 61.300 0.258 0.000 1.350 747 I CB 1.051 39.163 38.000 0.187 0.000 1.409 747 I HN 0.064 nan 8.210 nan 0.000 0.507 748 E N 4.976 125.254 120.200 0.131 0.000 2.235 748 E HA 0.624 4.973 4.350 -0.003 0.000 0.265 748 E C -1.551 175.039 176.600 -0.017 0.000 0.940 748 E CA -0.414 56.083 56.400 0.163 0.000 0.819 748 E CB 1.421 31.213 29.700 0.153 0.000 1.206 748 E HN 0.212 nan 8.360 nan 0.000 0.409 749 F N 2.183 122.209 119.950 0.126 0.000 2.563 749 F HA 0.483 5.008 4.527 -0.003 0.000 0.316 749 F C -1.864 173.970 175.800 0.057 0.000 1.076 749 F CA -1.968 56.090 58.000 0.098 0.000 0.921 749 F CB 1.685 40.768 39.000 0.138 0.000 1.209 749 F HN 0.302 nan 8.300 nan 0.000 0.462 750 P HA 0.145 nan 4.420 nan 0.000 0.274 750 P C 0.089 177.441 177.300 0.086 0.000 1.231 750 P CA -0.144 63.009 63.100 0.089 0.000 0.790 750 P CB 1.171 32.892 31.700 0.034 0.000 0.951 751 E N 0.378 120.610 120.200 0.054 0.000 2.130 751 E HA -0.191 4.157 4.350 -0.003 0.000 0.196 751 E C 1.779 178.371 176.600 -0.013 0.000 0.998 751 E CA 1.206 57.626 56.400 0.032 0.000 0.806 751 E CB -0.218 29.496 29.700 0.024 0.000 0.738 751 E HN 0.348 nan 8.360 nan 0.000 0.459 752 M N 0.590 120.170 119.600 -0.033 0.000 2.110 752 M HA -0.188 4.290 4.480 -0.003 0.000 0.257 752 M C 2.175 178.374 176.300 -0.168 0.000 1.071 752 M CA 1.594 56.840 55.300 -0.089 0.000 1.096 752 M CB -0.782 31.763 32.600 -0.091 0.000 1.300 752 M HN 0.131 nan 8.290 nan 0.000 0.411 753 L N -1.042 120.080 121.223 -0.169 0.000 2.551 753 L HA -0.105 4.234 4.340 -0.003 0.000 0.228 753 L C 2.336 179.046 176.870 -0.266 0.000 1.153 753 L CA 0.434 55.109 54.840 -0.275 0.000 0.851 753 L CB -0.917 41.076 42.059 -0.110 0.000 0.959 753 L HN 0.272 nan 8.230 nan 0.000 0.451 754 A N 0.515 123.249 122.820 -0.144 0.000 1.843 754 A HA -0.200 4.118 4.320 -0.003 0.000 0.213 754 A C 2.197 179.706 177.584 -0.125 0.000 1.202 754 A CA 1.371 53.336 52.037 -0.121 0.000 0.607 754 A CB -0.425 18.593 19.000 0.030 0.000 0.847 754 A HN 0.324 nan 8.150 nan 0.000 0.445 755 E N 0.472 120.619 120.200 -0.088 0.000 2.114 755 E HA -0.212 4.136 4.350 -0.003 0.000 0.199 755 E C 1.564 178.102 176.600 -0.104 0.000 1.008 755 E CA 1.910 58.268 56.400 -0.069 0.000 0.810 755 E CB -0.465 29.198 29.700 -0.062 0.000 0.739 755 E HN 0.661 nan 8.360 nan 0.000 0.456 756 I N 0.049 120.507 120.570 -0.188 0.000 2.102 756 I HA -0.247 3.921 4.170 -0.003 0.000 0.228 756 I C 2.412 178.420 176.117 -0.181 0.000 1.057 756 I CA 1.249 62.414 61.300 -0.224 0.000 1.334 756 I CB -0.579 37.148 38.000 -0.456 0.000 1.096 756 I HN 0.096 nan 8.210 nan 0.000 0.396 757 I N 0.685 121.096 120.570 -0.266 0.000 2.191 757 I HA -0.411 3.757 4.170 -0.003 0.000 0.248 757 I C 2.552 178.625 176.117 -0.074 0.000 1.061 757 I CA 2.018 63.170 61.300 -0.248 0.000 1.329 757 I CB -0.996 36.544 38.000 -0.766 0.000 1.024 757 I HN 0.461 nan 8.210 nan 0.000 0.423 758 T N 0.584 115.090 114.554 -0.079 0.000 2.588 758 T HA -0.201 4.147 4.350 -0.003 0.000 0.261 758 T C 1.809 176.551 174.700 0.070 0.000 1.069 758 T CA 1.754 63.918 62.100 0.106 0.000 1.172 758 T CB -0.608 68.315 68.868 0.091 0.000 0.863 758 T HN 0.466 nan 8.240 nan 0.000 0.408 759 N N 0.999 119.707 118.700 0.014 0.000 2.036 759 N HA -0.209 4.530 4.740 -0.003 0.000 0.199 759 N C 1.711 177.224 175.510 0.005 0.000 1.036 759 N CA 1.727 54.784 53.050 0.011 0.000 0.870 759 N CB -0.332 38.150 38.487 -0.008 0.000 1.055 759 N HN 0.321 nan 8.380 nan 0.000 0.436 760 Q N 0.718 120.494 119.800 -0.039 0.000 1.098 760 Q HA -0.036 4.303 4.340 -0.003 0.000 0.752 760 Q C 2.415 178.263 176.000 -0.252 0.000 0.899 760 Q CA 1.081 56.819 55.803 -0.108 0.000 0.894 760 Q CB -0.750 27.909 28.738 -0.133 0.000 0.959 760 Q HN 0.474 nan 8.270 nan 0.000 0.280 761 I N 1.322 121.508 120.570 -0.640 0.000 2.247 761 I HA -0.375 3.793 4.170 -0.003 0.000 0.249 761 I C -0.770 175.150 176.117 -0.329 0.000 1.027 761 I CA 1.853 62.544 61.300 -1.014 0.000 1.316 761 I CB -2.076 35.062 38.000 -1.435 0.000 1.007 761 I HN 0.348 nan 8.210 nan 0.000 0.430 762 P HA -0.205 nan 4.420 nan 0.000 0.208 762 P C 1.469 178.838 177.300 0.115 0.000 1.195 762 P CA 1.866 65.021 63.100 0.092 0.000 0.927 762 P CB -0.145 31.664 31.700 0.182 0.000 0.778 763 K N 0.088 120.551 120.400 0.105 0.000 1.987 763 K HA -0.271 4.048 4.320 -0.003 0.000 0.216 763 K C 2.342 179.033 176.600 0.152 0.000 1.051 763 K CA 2.239 58.588 56.287 0.103 0.000 0.942 763 K CB -2.189 30.361 32.500 0.083 0.000 0.722 763 K HN 0.236 nan 8.250 nan 0.000 0.444 764 Y N 1.757 122.043 120.300 -0.024 0.000 2.405 764 Y HA -0.219 4.329 4.550 -0.003 0.000 0.282 764 Y C 1.509 177.385 175.900 -0.040 0.000 1.182 764 Y CA 1.132 59.218 58.100 -0.023 0.000 1.312 764 Y CB -0.202 38.256 38.460 -0.002 0.000 0.971 764 Y HN 0.104 nan 8.280 nan 0.000 0.560 765 S N 0.762 116.537 115.700 0.126 0.000 2.515 765 S HA -0.105 4.364 4.470 -0.003 0.000 0.231 765 S C 0.814 175.354 174.600 -0.100 0.000 0.987 765 S CA 0.846 58.996 58.200 -0.083 0.000 0.936 765 S CB -0.329 62.898 63.200 0.044 0.000 0.766 765 S HN 0.598 nan 8.310 nan 0.000 0.528 766 N N 1.262 119.930 118.700 -0.053 0.000 2.421 766 N HA 0.188 4.926 4.740 -0.003 0.000 0.201 766 N C 1.061 176.522 175.510 -0.081 0.000 1.198 766 N CA 0.451 53.473 53.050 -0.046 0.000 0.838 766 N CB -0.216 38.264 38.487 -0.012 0.000 1.011 766 N HN 0.346 nan 8.380 nan 0.000 0.463 767 G N 1.443 110.155 108.800 -0.148 0.000 2.296 767 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.282 767 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.282 767 G C 0.741 175.573 174.900 -0.114 0.000 1.014 767 G CA 0.674 45.678 45.100 -0.160 0.000 0.812 767 G HN 0.638 nan 8.290 nan 0.000 0.508 768 N N -0.928 117.722 118.700 -0.083 0.000 2.521 768 N HA 0.075 4.813 4.740 -0.003 0.000 0.188 768 N C 0.682 176.153 175.510 -0.064 0.000 1.146 768 N CA 0.294 53.310 53.050 -0.057 0.000 0.893 768 N CB 0.595 39.067 38.487 -0.025 0.000 0.975 768 N HN 0.417 nan 8.380 nan 0.000 0.451 769 I N 0.845 121.366 120.570 -0.082 0.000 2.664 769 I HA 0.151 4.320 4.170 -0.003 0.000 0.308 769 I C 0.418 176.439 176.117 -0.161 0.000 0.984 769 I CA -0.534 60.704 61.300 -0.103 0.000 1.213 769 I CB 1.546 39.512 38.000 -0.056 0.000 1.379 769 I HN -0.108 nan 8.210 nan 0.000 0.501 770 K N 5.105 125.382 120.400 -0.205 0.000 2.592 770 K HA 0.314 4.632 4.320 -0.003 0.000 0.212 770 K C -0.951 175.468 176.600 -0.302 0.000 1.013 770 K CA -0.592 55.564 56.287 -0.219 0.000 1.034 770 K CB 0.453 32.851 32.500 -0.171 0.000 1.292 770 K HN 0.421 nan 8.250 nan 0.000 0.521 771 K N 4.302 124.468 120.400 -0.390 0.000 2.453 771 K HA 0.010 4.328 4.320 -0.003 0.000 0.280 771 K C 0.073 176.349 176.600 -0.541 0.000 1.045 771 K CA 0.226 56.123 56.287 -0.650 0.000 1.059 771 K CB 0.371 32.383 32.500 -0.813 0.000 0.901 771 K HN 0.460 nan 8.250 nan 0.000 0.475 772 L N 4.400 125.371 121.223 -0.421 0.000 2.395 772 L HA 0.356 4.695 4.340 -0.003 0.000 0.269 772 L C 0.238 176.922 176.870 -0.311 0.000 1.133 772 L CA -0.430 54.241 54.840 -0.282 0.000 0.812 772 L CB 0.229 42.184 42.059 -0.172 0.000 1.125 772 L HN 0.439 nan 8.230 nan 0.000 0.452 773 L N 1.161 122.187 121.223 -0.329 0.000 2.327 773 L HA 0.385 4.723 4.340 -0.003 0.000 0.258 773 L C -0.459 176.159 176.870 -0.421 0.000 1.024 773 L CA -0.390 54.304 54.840 -0.244 0.000 0.825 773 L CB 2.331 44.329 42.059 -0.102 0.000 1.386 773 L HN 0.451 nan 8.230 nan 0.000 0.417 774 F N -1.340 118.487 119.950 -0.205 0.000 2.706 774 F HA 0.276 4.801 4.527 -0.003 0.000 0.308 774 F C 0.141 175.451 175.800 -0.817 0.000 1.095 774 F CA -0.195 57.530 58.000 -0.457 0.000 1.244 774 F CB 0.551 39.218 39.000 -0.555 0.000 1.063 774 F HN 0.262 nan 8.300 nan 0.000 0.582 775 H N -0.154 119.032 119.070 0.192 0.000 3.042 775 H HA 0.487 5.042 4.556 -0.003 0.000 0.345 775 H C -0.961 174.419 175.328 0.087 0.000 1.052 775 H CA -0.743 55.392 56.048 0.144 0.000 1.311 775 H CB 1.518 31.376 29.762 0.159 0.000 1.810 775 H HN -0.018 nan 8.280 nan 0.000 0.505 776 Q N 0.000 119.904 119.800 0.173 0.000 2.315 776 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 776 Q CA 0.000 55.860 55.803 0.095 0.000 1.022 776 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 776 Q HN 0.000 nan 8.270 nan 0.000 0.481