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 2hhf_1_B DATA FIRST_RESID 501 DATA SEQUENCE ASSSFKAADL QLEMTQKPHK KPGPGEPLVF GKTFTDHMLM VEWNDKGWGQ DATA SEQUENCE PRIQPFQNLT LHPASSSLHY SLQLFEGMKA FKGKDQQVRL FRPWLNMDRM DATA SEQUENCE LRSAMRLXLP SFDKLELLEC IRRLIEVDKD WVPDAAGTSL YVRPVLIGNE DATA SEQUENCE PSLGVSQPRR ALLFVILCPV GAYFPGGSVT PVSLLADPAF IRAWVGGVGN DATA SEQUENCE YKLGGNYGPT VLVQQEALKR GCEQVLWLYG PDHQLTEVGT MNIFVYWTHE DATA SEQUENCE DGVLELVTPP LNGVILPGVV RQSLLDMAQT WGEFRVVERT ITMKQLLRAL DATA SEQUENCE EEGRVREVFG SGTACQVCPV HRILYKDRNL HIPTMENGPE LILRFQKELK DATA SEQUENCE EIQYGIRAHE WMFPV 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 501 A HA 0.000 nan 4.320 nan 0.000 0.244 501 A C 0.000 177.652 177.584 0.114 0.000 1.274 501 A CA 0.000 52.072 52.037 0.059 0.000 0.836 501 A CB 0.000 19.021 19.000 0.034 0.000 0.831 502 S N 0.432 116.243 115.700 0.185 0.000 2.665 502 S HA 0.564 4.913 4.470 -0.202 0.000 0.235 502 S C 0.532 175.300 174.600 0.281 0.000 1.084 502 S CA 0.449 58.786 58.200 0.228 0.000 1.151 502 S CB 0.112 63.490 63.200 0.296 0.000 1.151 502 S HN 1.109 nan 8.310 nan 0.000 0.461 503 S N 1.371 117.196 115.700 0.210 0.000 3.583 503 S HA -0.166 4.183 4.470 -0.202 0.000 0.629 503 S C 0.196 174.944 174.600 0.247 0.000 2.549 503 S CA 0.881 59.188 58.200 0.178 0.000 3.665 503 S CB -1.087 62.195 63.200 0.136 0.000 0.265 503 S HN 0.750 nan 8.310 nan 0.000 1.206 504 S N -0.336 115.449 115.700 0.142 0.000 2.656 504 S HA 0.735 5.084 4.470 -0.202 0.000 0.273 504 S C -1.319 173.215 174.600 -0.109 0.000 1.168 504 S CA -0.444 57.685 58.200 -0.119 0.000 0.817 504 S CB 0.671 63.634 63.200 -0.394 0.000 1.146 504 S HN 0.888 nan 8.310 nan 0.000 0.475 505 F N 1.334 121.106 119.950 -0.297 0.000 2.382 505 F HA 0.721 5.126 4.527 -0.204 0.000 0.331 505 F C 0.192 175.926 175.800 -0.111 0.000 1.121 505 F CA -0.664 57.244 58.000 -0.153 0.000 1.183 505 F CB 0.419 39.255 39.000 -0.272 0.000 1.207 505 F HN 0.430 nan 8.300 nan 0.000 0.555 506 K N 1.177 121.661 120.400 0.139 0.000 2.207 506 K HA 0.657 4.856 4.320 -0.202 0.000 0.255 506 K C 0.460 177.131 176.600 0.118 0.000 0.941 506 K CA -0.653 55.671 56.287 0.061 0.000 0.825 506 K CB 1.873 34.401 32.500 0.045 0.000 1.119 506 K HN 0.837 nan 8.250 nan 0.000 0.430 507 A N 2.669 125.536 122.820 0.078 0.000 2.121 507 A HA -0.050 4.148 4.320 -0.202 0.000 0.218 507 A C 1.694 179.312 177.584 0.057 0.000 1.154 507 A CA 1.711 53.795 52.037 0.079 0.000 0.679 507 A CB -0.411 18.625 19.000 0.061 0.000 0.795 507 A HN 0.754 nan 8.150 nan 0.000 0.458 508 A N -0.515 122.335 122.820 0.050 0.000 2.119 508 A HA 0.012 4.211 4.320 -0.202 0.000 0.216 508 A C 1.210 178.820 177.584 0.043 0.000 1.152 508 A CA 1.268 53.330 52.037 0.040 0.000 0.708 508 A CB -0.130 18.891 19.000 0.035 0.000 0.805 508 A HN 0.360 nan 8.150 nan 0.000 0.460 509 D N -0.823 119.611 120.400 0.056 0.000 2.340 509 D HA 0.139 4.657 4.640 -0.202 0.000 0.217 509 D C 0.187 176.516 176.300 0.048 0.000 1.081 509 D CA -0.075 53.959 54.000 0.056 0.000 0.842 509 D CB 0.111 40.957 40.800 0.076 0.000 0.934 509 D HN 0.419 nan 8.370 nan 0.000 0.511 510 L N 1.584 122.832 121.223 0.042 0.000 2.361 510 L HA 0.117 4.335 4.340 -0.202 0.000 0.278 510 L C 0.512 177.390 176.870 0.014 0.000 1.113 510 L CA -0.042 54.812 54.840 0.024 0.000 0.849 510 L CB 0.569 42.643 42.059 0.024 0.000 1.155 510 L HN -0.147 nan 8.230 nan 0.000 0.452 511 Q N 4.509 124.314 119.800 0.008 0.000 2.782 511 Q HA 0.716 4.935 4.340 -0.202 0.000 0.186 511 Q C -1.179 174.818 176.000 -0.004 0.000 1.106 511 Q CA -0.791 55.015 55.803 0.005 0.000 0.757 511 Q CB 0.858 29.600 28.738 0.007 0.000 3.979 511 Q HN 0.671 nan 8.270 nan 0.000 0.389 512 L N -0.578 120.643 121.223 -0.004 0.000 2.700 512 L HA 0.342 4.560 4.340 -0.202 0.000 0.255 512 L C -2.104 174.767 176.870 0.002 0.000 0.933 512 L CA -0.157 54.676 54.840 -0.012 0.000 0.920 512 L CB 2.241 44.282 42.059 -0.030 0.000 1.472 512 L HN 0.624 nan 8.230 nan 0.000 0.426 513 E N 5.252 125.461 120.200 0.016 0.000 2.373 513 E HA 0.295 4.524 4.350 -0.202 0.000 0.251 513 E C -1.245 175.416 176.600 0.103 0.000 0.923 513 E CA -0.565 55.863 56.400 0.047 0.000 0.798 513 E CB 1.513 31.240 29.700 0.046 0.000 1.303 513 E HN 0.700 nan 8.360 nan 0.000 0.412 514 M N 2.720 122.378 119.600 0.098 0.000 2.240 514 M HA 0.122 4.481 4.480 -0.202 0.000 0.333 514 M C 0.395 176.853 176.300 0.263 0.000 1.110 514 M CA 0.344 55.772 55.300 0.212 0.000 1.173 514 M CB 1.170 33.836 32.600 0.110 0.000 1.458 514 M HN 0.443 nan 8.290 nan 0.000 0.458 515 T N 2.770 117.547 114.554 0.372 0.000 2.928 515 T HA 0.033 4.261 4.350 -0.202 0.000 0.305 515 T C 1.049 175.800 174.700 0.085 0.000 1.035 515 T CA -0.321 61.833 62.100 0.089 0.000 1.145 515 T CB 0.622 69.415 68.868 -0.126 0.000 0.963 515 T HN 0.726 nan 8.240 nan 0.000 0.545 516 Q N 2.907 122.744 119.800 0.061 0.000 2.062 516 Q HA 0.139 4.357 4.340 -0.202 0.000 0.196 516 Q C 0.169 176.204 176.000 0.058 0.000 0.967 516 Q CA 1.165 57.002 55.803 0.056 0.000 0.832 516 Q CB 0.164 28.929 28.738 0.045 0.000 0.899 516 Q HN 0.442 nan 8.270 nan 0.000 0.442 517 K N 1.670 122.110 120.400 0.066 0.000 2.604 517 K HA 0.362 4.561 4.320 -0.202 0.000 0.247 517 K C -2.447 174.225 176.600 0.120 0.000 0.956 517 K CA -1.683 54.652 56.287 0.080 0.000 0.896 517 K CB 2.151 34.694 32.500 0.072 0.000 1.131 517 K HN 0.058 nan 8.250 nan 0.000 0.440 518 P HA 0.126 nan 4.420 nan 0.000 0.272 518 P C -0.340 177.149 177.300 0.315 0.000 1.240 518 P CA -0.181 63.019 63.100 0.167 0.000 0.791 518 P CB 0.649 32.434 31.700 0.140 0.000 0.978 519 H N -0.298 118.890 119.070 0.197 0.000 2.546 519 H HA 0.288 4.722 4.556 -0.203 0.000 0.365 519 H C 0.537 176.004 175.328 0.232 0.000 1.220 519 H CA -0.200 55.977 56.048 0.215 0.000 1.386 519 H CB 0.253 30.155 29.762 0.233 0.000 1.510 519 H HN 0.266 nan 8.280 nan 0.000 0.591 520 K N 1.972 122.540 120.400 0.280 0.000 2.276 520 K HA 0.132 4.330 4.320 -0.202 0.000 0.283 520 K C 0.108 176.756 176.600 0.080 0.000 1.044 520 K CA -0.629 55.729 56.287 0.119 0.000 0.944 520 K CB 0.803 33.339 32.500 0.061 0.000 1.012 520 K HN 0.260 nan 8.250 nan 0.000 0.472 521 K N 3.129 123.435 120.400 -0.157 0.000 2.298 521 K HA 0.071 4.270 4.320 -0.202 0.000 0.280 521 K C -1.685 174.833 176.600 -0.137 0.000 1.032 521 K CA -1.325 54.749 56.287 -0.355 0.000 0.958 521 K CB 0.581 32.806 32.500 -0.458 0.000 0.978 521 K HN 0.402 nan 8.250 nan 0.000 0.472 522 P HA -0.062 nan 4.420 nan 0.000 0.215 522 P C -0.207 177.059 177.300 -0.057 0.000 1.157 522 P CA 0.643 63.721 63.100 -0.035 0.000 0.859 522 P CB 0.202 31.898 31.700 -0.007 0.000 0.786 523 G N -0.424 108.329 108.800 -0.078 0.000 2.911 523 G HA2 -0.034 3.804 3.960 -0.202 0.000 0.686 523 G HA3 -0.034 3.804 3.960 -0.202 0.000 0.686 523 G C -2.938 171.934 174.900 -0.047 0.000 1.136 523 G CA -0.993 44.065 45.100 -0.069 0.000 0.764 523 G HN -0.076 nan 8.290 nan 0.000 0.626 524 P HA 0.412 nan 4.420 nan 0.000 0.235 524 P C 0.977 178.264 177.300 -0.022 0.000 1.765 524 P CA 1.390 64.474 63.100 -0.027 0.000 1.034 524 P CB 0.046 31.731 31.700 -0.025 0.000 1.984 525 G N 0.290 109.077 108.800 -0.021 0.000 4.470 525 G HA2 -0.067 3.772 3.960 -0.202 0.000 0.220 525 G HA3 -0.067 3.772 3.960 -0.202 0.000 0.220 525 G C -0.276 174.614 174.900 -0.017 0.000 0.780 525 G CA -0.355 44.735 45.100 -0.017 0.000 0.977 525 G HN 0.343 nan 8.290 nan 0.000 0.749 526 E N 0.849 121.037 120.200 -0.020 0.000 2.222 526 E HA 0.457 4.686 4.350 -0.202 0.000 0.267 526 E C -2.651 173.937 176.600 -0.020 0.000 0.884 526 E CA -1.934 54.454 56.400 -0.020 0.000 0.764 526 E CB 2.366 32.053 29.700 -0.022 0.000 1.169 526 E HN -0.039 nan 8.360 nan 0.000 0.413 527 P HA -0.025 nan 4.420 nan 0.000 0.260 527 P C -1.330 175.953 177.300 -0.030 0.000 1.185 527 P CA 0.201 63.288 63.100 -0.023 0.000 0.763 527 P CB 0.208 31.896 31.700 -0.020 0.000 0.776 528 L N 4.520 125.721 121.223 -0.036 0.000 2.276 528 L HA 0.301 4.520 4.340 -0.202 0.000 0.286 528 L C -0.058 176.777 176.870 -0.060 0.000 1.024 528 L CA -0.469 54.337 54.840 -0.056 0.000 0.826 528 L CB 1.259 43.278 42.059 -0.066 0.000 1.211 528 L HN 0.090 nan 8.230 nan 0.000 0.422 529 V N 2.690 122.567 119.914 -0.062 0.000 2.509 529 V HA 0.238 4.236 4.120 -0.202 0.000 0.284 529 V C 0.215 176.284 176.094 -0.042 0.000 1.047 529 V CA -0.565 61.715 62.300 -0.033 0.000 0.952 529 V CB 1.048 32.856 31.823 -0.025 0.000 0.988 529 V HN 0.496 nan 8.190 nan 0.000 0.469 530 F N 3.957 123.828 119.950 -0.131 0.000 2.590 530 F HA 0.401 4.811 4.527 -0.195 0.000 0.389 530 F C 1.432 177.124 175.800 -0.181 0.000 1.049 530 F CA 1.478 59.380 58.000 -0.163 0.000 1.199 530 F CB 0.356 39.258 39.000 -0.163 0.000 1.058 530 F HN 0.876 nan 8.300 nan 0.000 0.556 531 G N 4.548 113.281 108.800 -0.111 0.000 2.179 531 G HA2 -0.360 3.479 3.960 -0.202 0.000 0.257 531 G HA3 -0.360 3.479 3.960 -0.202 0.000 0.257 531 G C 0.843 175.617 174.900 -0.210 0.000 1.010 531 G CA 0.611 45.653 45.100 -0.097 0.000 0.736 531 G HN 0.718 nan 8.290 nan 0.000 0.513 532 K N -0.601 119.602 120.400 -0.329 0.000 2.391 532 K HA 0.125 4.323 4.320 -0.202 0.000 0.197 532 K C 0.962 177.290 176.600 -0.453 0.000 1.087 532 K CA 0.988 57.136 56.287 -0.231 0.000 1.012 532 K CB 0.653 33.109 32.500 -0.073 0.000 0.925 532 K HN 0.531 nan 8.250 nan 0.000 0.547 533 T N -0.586 113.563 114.554 -0.675 0.000 2.771 533 T HA 0.561 4.790 4.350 -0.202 0.000 0.281 533 T C -0.355 173.775 174.700 -0.949 0.000 0.982 533 T CA -0.673 61.104 62.100 -0.539 0.000 0.978 533 T CB 0.585 69.315 68.868 -0.229 0.000 0.930 533 T HN -0.174 nan 8.240 nan 0.000 0.447 534 F N 1.271 121.020 119.950 -0.335 0.000 2.538 534 F HA 0.595 4.999 4.527 -0.204 0.000 0.325 534 F C 1.342 176.574 175.800 -0.946 0.000 1.066 534 F CA -1.001 56.629 58.000 -0.617 0.000 0.946 534 F CB 1.973 40.393 39.000 -0.968 0.000 1.199 534 F HN 0.818 nan 8.300 nan 0.000 0.473 535 T N -2.716 111.288 114.554 -0.917 0.000 2.754 535 T HA 0.119 4.347 4.350 -0.202 0.000 0.286 535 T C 0.656 174.713 174.700 -1.071 0.000 0.997 535 T CA -0.597 60.569 62.100 -1.556 0.000 0.982 535 T CB 0.703 68.878 68.868 -1.154 0.000 1.027 535 T HN 0.512 nan 8.240 nan 0.000 0.529 536 D N 0.087 119.929 120.400 -0.929 0.000 2.178 536 D HA 0.031 4.549 4.640 -0.202 0.000 0.202 536 D C 0.399 176.282 176.300 -0.695 0.000 0.974 536 D CA 1.413 54.974 54.000 -0.732 0.000 0.841 536 D CB -0.118 40.476 40.800 -0.342 0.000 0.953 536 D HN 0.690 nan 8.370 nan 0.000 0.478 537 H N -1.538 117.464 119.070 -0.113 0.000 2.834 537 H HA 0.572 5.006 4.556 -0.203 0.000 0.369 537 H C 0.019 175.383 175.328 0.060 0.000 1.174 537 H CA -0.920 55.128 56.048 -0.000 0.000 1.165 537 H CB 1.822 31.578 29.762 -0.010 0.000 1.820 537 H HN -0.179 nan 8.280 nan 0.000 0.558 538 M N 0.731 120.429 119.600 0.164 0.000 2.575 538 M HA 0.522 4.880 4.480 -0.202 0.000 0.284 538 M C -1.896 174.432 176.300 0.047 0.000 1.253 538 M CA -1.246 54.111 55.300 0.095 0.000 0.861 538 M CB 2.477 35.075 32.600 -0.003 0.000 1.733 538 M HN 0.406 nan 8.290 nan 0.000 0.462 539 L N 2.287 123.529 121.223 0.033 0.000 2.334 539 L HA 0.840 5.059 4.340 -0.202 0.000 0.275 539 L C -1.288 175.576 176.870 -0.009 0.000 1.036 539 L CA -0.233 54.598 54.840 -0.015 0.000 0.807 539 L CB 1.892 43.922 42.059 -0.049 0.000 1.231 539 L HN 0.972 nan 8.230 nan 0.000 0.438 540 M N 4.485 124.051 119.600 -0.057 0.000 2.322 540 M HA 0.624 4.982 4.480 -0.202 0.000 0.285 540 M C -2.071 174.166 176.300 -0.106 0.000 1.119 540 M CA -0.517 54.762 55.300 -0.036 0.000 0.953 540 M CB 2.001 34.577 32.600 -0.040 0.000 1.701 540 M HN 0.354 nan 8.290 nan 0.000 0.479 541 V N 2.992 122.847 119.914 -0.098 0.000 2.686 541 V HA 0.531 4.529 4.120 -0.202 0.000 0.306 541 V C -0.850 175.342 176.094 0.165 0.000 1.065 541 V CA -0.851 61.383 62.300 -0.109 0.000 0.894 541 V CB 2.061 33.531 31.823 -0.587 0.000 1.004 541 V HN 0.820 nan 8.190 nan 0.000 0.424 542 E N 2.271 122.597 120.200 0.209 0.000 2.202 542 E HA 0.482 4.710 4.350 -0.202 0.000 0.272 542 E C -1.599 175.177 176.600 0.294 0.000 0.951 542 E CA -0.589 55.940 56.400 0.216 0.000 0.813 542 E CB 2.880 32.639 29.700 0.098 0.000 1.151 542 E HN 0.678 nan 8.360 nan 0.000 0.398 543 W N 3.446 124.679 121.300 -0.112 0.000 2.883 543 W HA 0.269 4.810 4.660 -0.199 0.000 0.335 543 W C -0.923 175.455 176.519 -0.235 0.000 1.083 543 W CA -0.219 56.909 57.345 -0.363 0.000 1.233 543 W CB 1.030 29.881 29.460 -1.015 0.000 1.412 543 W HN 0.682 nan 8.180 nan 0.000 0.490 544 N N 1.292 119.434 118.700 -0.931 0.000 3.574 544 N HA 0.284 4.903 4.740 -0.202 0.000 0.340 544 N C 0.201 174.999 175.510 -1.186 0.000 1.650 544 N CA -0.310 52.210 53.050 -0.884 0.000 0.762 544 N CB 0.347 38.596 38.487 -0.396 0.000 2.206 544 N HN 0.347 nan 8.380 nan 0.000 0.621 545 D N -0.353 119.653 120.400 -0.656 0.000 2.178 545 D HA -0.130 4.389 4.640 -0.202 0.000 0.201 545 D C 0.968 177.048 176.300 -0.367 0.000 0.980 545 D CA 1.151 54.867 54.000 -0.473 0.000 0.842 545 D CB 0.221 40.859 40.800 -0.270 0.000 0.948 545 D HN 0.522 nan 8.370 nan 0.000 0.472 546 K N 0.079 120.285 120.400 -0.323 0.000 2.305 546 K HA 0.104 4.303 4.320 -0.202 0.000 0.199 546 K C 0.885 177.384 176.600 -0.169 0.000 1.047 546 K CA 0.645 56.819 56.287 -0.188 0.000 0.976 546 K CB 0.516 32.941 32.500 -0.125 0.000 0.765 546 K HN 0.188 nan 8.250 nan 0.000 0.474 547 G N -0.195 108.394 108.800 -0.352 0.000 2.297 547 G HA2 -0.173 3.666 3.960 -0.202 0.000 0.209 547 G HA3 -0.173 3.666 3.960 -0.202 0.000 0.209 547 G C -1.686 173.144 174.900 -0.118 0.000 1.267 547 G CA -0.654 44.325 45.100 -0.200 0.000 1.127 547 G HN 0.210 nan 8.290 nan 0.000 0.498 548 W N 1.230 122.697 121.300 0.279 0.000 2.261 548 W HA 0.544 5.081 4.660 -0.205 0.000 0.323 548 W C 1.050 177.676 176.519 0.178 0.000 1.243 548 W CA 0.638 58.192 57.345 0.348 0.000 1.210 548 W CB 1.263 31.016 29.460 0.488 0.000 1.149 548 W HN 0.866 nan 8.180 nan 0.000 0.562 549 G N 0.999 110.062 108.800 0.438 0.000 2.537 549 G HA2 0.375 4.214 3.960 -0.202 0.000 0.297 549 G HA3 0.375 4.214 3.960 -0.202 0.000 0.297 549 G C -0.867 174.161 174.900 0.214 0.000 1.310 549 G CA -0.811 44.430 45.100 0.235 0.000 1.027 549 G HN 0.487 nan 8.290 nan 0.000 0.505 550 Q N 0.059 119.931 119.800 0.121 0.000 2.306 550 Q HA 0.248 4.466 4.340 -0.202 0.000 0.241 550 Q C -2.187 173.821 176.000 0.013 0.000 0.948 550 Q CA -1.290 54.562 55.803 0.082 0.000 0.886 550 Q CB 1.137 29.911 28.738 0.060 0.000 1.227 550 Q HN 0.245 nan 8.270 nan 0.000 0.457 551 P HA 0.043 nan 4.420 nan 0.000 0.273 551 P C -0.732 176.536 177.300 -0.054 0.000 1.250 551 P CA -0.151 62.881 63.100 -0.114 0.000 0.793 551 P CB 0.601 32.211 31.700 -0.150 0.000 1.011 552 R N 1.424 121.880 120.500 -0.073 0.000 3.194 552 R HA 0.353 4.572 4.340 -0.202 0.000 0.306 552 R C -0.450 175.831 176.300 -0.032 0.000 1.347 552 R CA -0.314 55.759 56.100 -0.045 0.000 1.540 552 R CB -0.460 29.813 30.300 -0.044 0.000 1.352 552 R HN 0.504 nan 8.270 nan 0.000 0.621 553 I N 3.403 123.960 120.570 -0.022 0.000 2.311 553 I HA -0.021 4.028 4.170 -0.202 0.000 0.297 553 I C 0.878 177.015 176.117 0.034 0.000 1.131 553 I CA 0.285 61.584 61.300 -0.002 0.000 1.289 553 I CB 0.271 38.256 38.000 -0.025 0.000 1.446 553 I HN 0.256 nan 8.210 nan 0.000 0.524 554 Q N 7.093 126.928 119.800 0.058 0.000 2.495 554 Q HA 0.677 4.896 4.340 -0.202 0.000 0.283 554 Q C -2.848 173.230 176.000 0.129 0.000 1.097 554 Q CA -2.424 53.426 55.803 0.078 0.000 0.836 554 Q CB 1.371 30.111 28.738 0.004 0.000 1.426 554 Q HN 0.145 nan 8.270 nan 0.000 0.459 555 P HA 0.016 nan 4.420 nan 0.000 0.272 555 P C -1.091 176.186 177.300 -0.039 0.000 1.230 555 P CA -0.220 62.854 63.100 -0.043 0.000 0.788 555 P CB 0.239 31.923 31.700 -0.026 0.000 0.949 556 F N 2.919 122.753 119.950 -0.194 0.000 2.557 556 F HA 0.056 4.461 4.527 -0.204 0.000 0.384 556 F C 0.771 176.546 175.800 -0.042 0.000 1.057 556 F CA 0.960 58.895 58.000 -0.108 0.000 1.169 556 F CB -0.135 38.817 39.000 -0.080 0.000 1.070 556 F HN 0.226 nan 8.300 nan 0.000 0.554 557 Q N 4.052 123.565 119.800 -0.478 0.000 2.501 557 Q HA 0.457 4.675 4.340 -0.202 0.000 0.288 557 Q C -1.358 174.360 176.000 -0.470 0.000 1.051 557 Q CA -1.399 54.211 55.803 -0.322 0.000 0.788 557 Q CB 1.215 29.841 28.738 -0.187 0.000 1.469 557 Q HN 0.414 nan 8.270 nan 0.000 0.416 558 N N 0.669 119.191 118.700 -0.297 0.000 2.503 558 N HA 0.323 4.941 4.740 -0.202 0.000 0.267 558 N C -0.515 174.819 175.510 -0.293 0.000 1.214 558 N CA -0.084 52.791 53.050 -0.293 0.000 0.959 558 N CB 0.578 38.958 38.487 -0.178 0.000 1.142 558 N HN 0.461 nan 8.380 nan 0.000 0.455 559 L N 0.823 121.854 121.223 -0.321 0.000 2.350 559 L HA 0.295 4.514 4.340 -0.202 0.000 0.275 559 L C 0.460 177.222 176.870 -0.180 0.000 1.099 559 L CA -0.281 54.385 54.840 -0.291 0.000 0.808 559 L CB 0.786 42.617 42.059 -0.381 0.000 1.149 559 L HN 0.329 nan 8.230 nan 0.000 0.442 560 T N 4.056 118.530 114.554 -0.134 0.000 2.801 560 T HA 0.538 4.767 4.350 -0.202 0.000 0.306 560 T C -0.446 174.224 174.700 -0.051 0.000 1.020 560 T CA -0.362 61.688 62.100 -0.083 0.000 0.948 560 T CB 0.683 69.511 68.868 -0.067 0.000 0.962 560 T HN 0.093 nan 8.240 nan 0.000 0.465 561 L N 3.049 124.251 121.223 -0.036 0.000 2.365 561 L HA 0.390 4.609 4.340 -0.202 0.000 0.273 561 L C 0.281 177.176 176.870 0.043 0.000 1.000 561 L CA -0.857 53.990 54.840 0.012 0.000 0.819 561 L CB 1.446 43.509 42.059 0.007 0.000 1.284 561 L HN 0.624 nan 8.230 nan 0.000 0.418 562 H N 4.622 123.687 119.070 -0.007 0.000 2.928 562 H HA 0.077 4.511 4.556 -0.203 0.000 0.338 562 H C -1.782 173.558 175.328 0.020 0.000 1.047 562 H CA -0.867 55.181 56.048 -0.001 0.000 1.435 562 H CB 1.454 31.214 29.762 -0.004 0.000 1.428 562 H HN 0.414 nan 8.280 nan 0.000 0.590 563 P HA -0.101 nan 4.420 nan 0.000 0.219 563 P C 0.558 178.006 177.300 0.247 0.000 1.146 563 P CA 1.726 64.828 63.100 0.004 0.000 0.808 563 P CB 0.187 31.821 31.700 -0.110 0.000 0.779 564 A N -1.270 121.751 122.820 0.334 0.000 2.307 564 A HA 0.124 4.323 4.320 -0.202 0.000 0.218 564 A C 1.063 178.645 177.584 -0.004 0.000 1.228 564 A CA -0.027 52.060 52.037 0.084 0.000 0.857 564 A CB -0.867 18.186 19.000 0.090 0.000 0.897 564 A HN 0.116 nan 8.150 nan 0.000 0.495 565 S N 1.145 116.953 115.700 0.180 0.000 2.673 565 S HA 0.043 4.392 4.470 -0.202 0.000 0.308 565 S C 1.642 176.322 174.600 0.133 0.000 1.246 565 S CA 0.444 58.721 58.200 0.130 0.000 1.077 565 S CB 0.127 63.408 63.200 0.135 0.000 0.814 565 S HN 0.848 nan 8.310 nan 0.000 0.503 566 S N 3.653 119.405 115.700 0.086 0.000 2.493 566 S HA -0.138 4.211 4.470 -0.202 0.000 0.243 566 S C 1.904 176.580 174.600 0.127 0.000 0.991 566 S CA 1.117 59.389 58.200 0.119 0.000 0.957 566 S CB -0.653 62.653 63.200 0.177 0.000 0.756 566 S HN 0.944 nan 8.310 nan 0.000 0.521 567 S N 1.727 117.497 115.700 0.116 0.000 2.428 567 S HA 0.153 4.502 4.470 -0.202 0.000 0.230 567 S C 1.656 176.300 174.600 0.073 0.000 1.014 567 S CA 0.618 58.882 58.200 0.106 0.000 0.957 567 S CB -0.624 62.643 63.200 0.112 0.000 0.784 567 S HN 0.577 nan 8.310 nan 0.000 0.499 568 L N -0.306 120.953 121.223 0.061 0.000 2.513 568 L HA 0.285 4.504 4.340 -0.202 0.000 0.222 568 L C 2.503 179.256 176.870 -0.195 0.000 1.096 568 L CA 0.443 55.257 54.840 -0.043 0.000 0.857 568 L CB -0.292 41.729 42.059 -0.064 0.000 1.026 568 L HN 0.387 nan 8.230 nan 0.000 0.469 569 H N -1.543 117.370 119.070 -0.261 0.000 2.460 569 H HA 0.108 4.543 4.556 -0.203 0.000 0.297 569 H C 0.638 175.613 175.328 -0.588 0.000 1.023 569 H CA 0.862 56.585 56.048 -0.543 0.000 1.321 569 H CB 0.722 29.909 29.762 -0.959 0.000 1.455 569 H HN 0.204 nan 8.280 nan 0.000 0.539 570 Y N 0.409 120.810 120.300 0.168 0.000 2.696 570 Y HA 0.242 4.670 4.550 -0.205 0.000 0.260 570 Y C 0.963 176.908 175.900 0.075 0.000 1.165 570 Y CA -0.685 57.474 58.100 0.097 0.000 1.189 570 Y CB 0.529 39.034 38.460 0.076 0.000 1.180 570 Y HN -0.042 nan 8.280 nan 0.000 0.538 571 S N 0.934 116.721 115.700 0.145 0.000 3.559 571 S HA -0.212 4.137 4.470 -0.202 0.000 0.369 571 S C 0.003 174.680 174.600 0.129 0.000 0.987 571 S CA 0.098 58.372 58.200 0.124 0.000 1.187 571 S CB -1.381 61.889 63.200 0.116 0.000 0.914 571 S HN 0.485 nan 8.310 nan 0.000 0.480 572 L N 2.430 123.733 121.223 0.133 0.000 2.384 572 L HA 0.285 4.504 4.340 -0.202 0.000 0.258 572 L C 0.602 177.535 176.870 0.104 0.000 1.266 572 L CA 0.092 54.997 54.840 0.109 0.000 1.162 572 L CB -0.288 41.838 42.059 0.112 0.000 1.375 572 L HN 0.565 nan 8.230 nan 0.000 0.420 573 Q N 3.188 123.054 119.800 0.110 0.000 2.353 573 Q HA 0.761 4.979 4.340 -0.202 0.000 0.275 573 Q C -1.379 174.713 176.000 0.153 0.000 1.029 573 Q CA -1.106 54.773 55.803 0.126 0.000 0.848 573 Q CB 2.603 31.424 28.738 0.139 0.000 1.390 573 Q HN 0.306 nan 8.270 nan 0.000 0.401 574 L N -1.034 120.280 121.223 0.152 0.000 2.479 574 L HA 0.939 5.158 4.340 -0.202 0.000 0.255 574 L C -1.267 175.729 176.870 0.211 0.000 1.026 574 L CA -0.926 54.012 54.840 0.164 0.000 0.842 574 L CB 1.859 43.957 42.059 0.065 0.000 1.444 574 L HN 0.782 nan 8.230 nan 0.000 0.409 575 F N -2.004 117.934 119.950 -0.020 0.000 2.685 575 F HA 0.943 5.345 4.527 -0.207 0.000 0.315 575 F C -0.951 174.822 175.800 -0.046 0.000 1.126 575 F CA -0.593 57.366 58.000 -0.068 0.000 0.950 575 F CB 1.437 40.386 39.000 -0.086 0.000 1.360 575 F HN 0.581 nan 8.300 nan 0.000 0.469 576 E N -0.178 120.035 120.200 0.022 0.000 2.392 576 E HA 0.703 4.931 4.350 -0.202 0.000 0.269 576 E C -1.280 175.346 176.600 0.044 0.000 0.924 576 E CA -0.977 55.376 56.400 -0.078 0.000 0.784 576 E CB 2.128 31.780 29.700 -0.080 0.000 1.292 576 E HN 1.071 nan 8.360 nan 0.000 0.447 577 G N 1.307 110.091 108.800 -0.026 0.000 2.704 577 G HA2 0.593 4.432 3.960 -0.202 0.000 0.280 577 G HA3 0.593 4.432 3.960 -0.202 0.000 0.280 577 G C -0.574 174.251 174.900 -0.124 0.000 1.499 577 G CA -0.535 44.507 45.100 -0.096 0.000 1.146 577 G HN 0.293 nan 8.290 nan 0.000 0.558 578 M N 0.473 119.886 119.600 -0.311 0.000 2.618 578 M HA 0.734 5.093 4.480 -0.202 0.000 0.281 578 M C -1.463 174.712 176.300 -0.209 0.000 1.267 578 M CA -1.103 54.113 55.300 -0.140 0.000 0.845 578 M CB 2.524 35.065 32.600 -0.099 0.000 1.732 578 M HN 0.172 nan 8.290 nan 0.000 0.461 579 K N 0.807 121.143 120.400 -0.107 0.000 2.259 579 K HA 0.859 5.057 4.320 -0.202 0.000 0.249 579 K C -1.253 175.097 176.600 -0.417 0.000 0.942 579 K CA -0.775 55.314 56.287 -0.329 0.000 0.816 579 K CB 2.585 34.752 32.500 -0.555 0.000 1.155 579 K HN 0.814 nan 8.250 nan 0.000 0.428 580 A N 2.716 125.257 122.820 -0.464 0.000 2.304 580 A HA 0.720 4.919 4.320 -0.202 0.000 0.323 580 A C -1.229 176.076 177.584 -0.464 0.000 1.195 580 A CA -0.533 51.344 52.037 -0.267 0.000 0.826 580 A CB 0.118 19.051 19.000 -0.111 0.000 1.184 580 A HN 0.555 nan 8.150 nan 0.000 0.496 581 F N 0.988 120.898 119.950 -0.066 0.000 2.508 581 F HA 0.548 4.952 4.527 -0.205 0.000 0.325 581 F C 0.403 176.179 175.800 -0.040 0.000 1.090 581 F CA -0.566 57.344 58.000 -0.151 0.000 0.945 581 F CB 2.316 41.012 39.000 -0.506 0.000 1.156 581 F HN 0.535 nan 8.300 nan 0.000 0.463 582 K N 1.740 122.288 120.400 0.247 0.000 2.307 582 K HA 0.641 4.840 4.320 -0.202 0.000 0.263 582 K C 0.076 176.870 176.600 0.323 0.000 0.973 582 K CA -0.439 55.982 56.287 0.223 0.000 0.846 582 K CB 1.156 33.755 32.500 0.165 0.000 1.100 582 K HN 0.869 nan 8.250 nan 0.000 0.438 583 G N 2.253 111.203 108.800 0.250 0.000 2.580 583 G HA2 0.098 3.937 3.960 -0.202 0.000 0.278 583 G HA3 0.098 3.937 3.960 -0.202 0.000 0.278 583 G C -0.107 174.889 174.900 0.160 0.000 1.212 583 G CA -0.566 44.685 45.100 0.252 0.000 0.939 583 G HN 0.582 nan 8.290 nan 0.000 0.513 584 K N 1.053 121.525 120.400 0.119 0.000 3.165 584 K HA 0.080 4.278 4.320 -0.202 0.000 0.270 584 K C 0.159 176.794 176.600 0.058 0.000 1.111 584 K CA 0.235 56.564 56.287 0.071 0.000 1.216 584 K CB 0.077 32.603 32.500 0.043 0.000 1.229 584 K HN 0.727 nan 8.250 nan 0.000 0.435 585 D N -1.168 119.272 120.400 0.066 0.000 2.567 585 D HA -0.040 4.478 4.640 -0.202 0.000 0.268 585 D C 0.063 176.393 176.300 0.050 0.000 1.448 585 D CA -0.117 53.914 54.000 0.051 0.000 0.811 585 D CB 0.411 41.242 40.800 0.050 0.000 1.192 585 D HN -0.132 nan 8.370 nan 0.000 0.488 586 Q N -0.337 119.499 119.800 0.060 0.000 2.362 586 Q HA -0.173 4.045 4.340 -0.202 0.000 0.220 586 Q C -0.143 175.892 176.000 0.059 0.000 0.713 586 Q CA 0.964 56.801 55.803 0.057 0.000 1.345 586 Q CB -1.749 27.012 28.738 0.038 0.000 1.570 586 Q HN 0.519 nan 8.270 nan 0.000 0.701 587 Q N 0.738 120.577 119.800 0.065 0.000 2.296 587 Q HA 0.354 4.573 4.340 -0.202 0.000 0.262 587 Q C -0.173 175.872 176.000 0.076 0.000 0.981 587 Q CA 0.005 55.843 55.803 0.058 0.000 0.905 587 Q CB 1.172 29.943 28.738 0.055 0.000 1.186 587 Q HN 0.056 nan 8.270 nan 0.000 0.399 588 V N 4.773 124.721 119.914 0.057 0.000 2.427 588 V HA 0.512 4.510 4.120 -0.202 0.000 0.286 588 V C 0.142 176.271 176.094 0.059 0.000 1.034 588 V CA -0.512 61.829 62.300 0.068 0.000 0.893 588 V CB 1.595 33.449 31.823 0.051 0.000 0.982 588 V HN 0.642 nan 8.190 nan 0.000 0.452 589 R N 3.540 124.106 120.500 0.110 0.000 2.725 589 R HA 0.710 4.929 4.340 -0.202 0.000 0.277 589 R C -1.569 174.864 176.300 0.222 0.000 0.987 589 R CA -0.806 55.375 56.100 0.135 0.000 0.901 589 R CB 2.371 32.761 30.300 0.149 0.000 1.207 589 R HN 0.562 nan 8.270 nan 0.000 0.463 590 L N 2.191 123.548 121.223 0.224 0.000 2.325 590 L HA 0.472 4.690 4.340 -0.202 0.000 0.278 590 L C -0.717 176.315 176.870 0.270 0.000 1.023 590 L CA -0.711 54.263 54.840 0.223 0.000 0.811 590 L CB 1.148 43.285 42.059 0.129 0.000 1.249 590 L HN 0.470 nan 8.230 nan 0.000 0.431 591 F N 3.727 123.775 119.950 0.163 0.000 2.404 591 F HA 0.329 4.732 4.527 -0.206 0.000 0.358 591 F C 0.795 176.595 175.800 -0.001 0.000 1.120 591 F CA -0.626 57.447 58.000 0.123 0.000 1.144 591 F CB 0.077 39.187 39.000 0.183 0.000 1.133 591 F HN 0.449 nan 8.300 nan 0.000 0.495 592 R N 4.824 125.024 120.500 -0.499 0.000 3.184 592 R HA -0.180 4.039 4.340 -0.202 0.000 0.242 592 R C -1.956 174.157 176.300 -0.312 0.000 0.907 592 R CA 0.558 56.431 56.100 -0.379 0.000 0.618 592 R CB -1.446 28.408 30.300 -0.743 0.000 1.016 592 R HN 0.542 nan 8.270 nan 0.000 0.469 593 P HA -0.203 nan 4.420 nan 0.000 0.221 593 P C 1.100 178.136 177.300 -0.441 0.000 1.145 593 P CA 1.135 63.924 63.100 -0.517 0.000 0.795 593 P CB -0.156 31.129 31.700 -0.692 0.000 0.775 594 W N 0.084 121.248 121.300 -0.227 0.000 2.363 594 W HA -0.046 4.491 4.660 -0.205 0.000 0.296 594 W C 2.253 178.677 176.519 -0.158 0.000 1.212 594 W CA 0.503 57.733 57.345 -0.193 0.000 1.260 594 W CB -1.223 28.134 29.460 -0.172 0.000 1.131 594 W HN -0.017 nan 8.180 nan 0.000 0.530 595 L N 0.262 121.518 121.223 0.055 0.000 2.156 595 L HA -0.169 4.050 4.340 -0.202 0.000 0.208 595 L C 2.183 179.020 176.870 -0.056 0.000 1.095 595 L CA 0.984 55.808 54.840 -0.027 0.000 0.770 595 L CB -0.788 41.219 42.059 -0.087 0.000 0.914 595 L HN 0.009 nan 8.230 nan 0.000 0.439 596 N N -0.239 118.413 118.700 -0.080 0.000 2.216 596 N HA -0.106 4.513 4.740 -0.202 0.000 0.183 596 N C 1.856 177.335 175.510 -0.053 0.000 1.017 596 N CA 1.116 54.120 53.050 -0.077 0.000 0.861 596 N CB 0.017 38.445 38.487 -0.099 0.000 0.986 596 N HN 0.260 nan 8.380 nan 0.000 0.428 597 M N 1.127 120.695 119.600 -0.054 0.000 2.175 597 M HA -0.077 4.281 4.480 -0.202 0.000 0.264 597 M C 1.100 177.381 176.300 -0.031 0.000 1.063 597 M CA 1.178 56.471 55.300 -0.012 0.000 1.119 597 M CB -0.961 31.623 32.600 -0.026 0.000 1.377 597 M HN -0.023 nan 8.290 nan 0.000 0.415 598 D N -0.287 120.093 120.400 -0.034 0.000 2.178 598 D HA -0.106 4.412 4.640 -0.202 0.000 0.202 598 D C 2.132 178.403 176.300 -0.050 0.000 0.974 598 D CA 0.917 54.889 54.000 -0.047 0.000 0.841 598 D CB -0.193 40.586 40.800 -0.035 0.000 0.953 598 D HN 0.309 nan 8.370 nan 0.000 0.478 599 R N -0.384 120.090 120.500 -0.044 0.000 2.193 599 R HA 0.111 4.329 4.340 -0.202 0.000 0.213 599 R C 2.215 178.507 176.300 -0.013 0.000 1.055 599 R CA 0.247 56.326 56.100 -0.036 0.000 0.995 599 R CB 0.000 30.265 30.300 -0.059 0.000 0.893 599 R HN 0.110 nan 8.270 nan 0.000 0.459 600 M N 0.286 119.881 119.600 -0.008 0.000 2.086 600 M HA -0.156 4.202 4.480 -0.202 0.000 0.261 600 M C 1.259 177.537 176.300 -0.036 0.000 1.067 600 M CA 1.264 56.592 55.300 0.047 0.000 1.116 600 M CB -0.028 32.703 32.600 0.218 0.000 1.348 600 M HN 0.148 nan 8.290 nan 0.000 0.407 601 L N 0.984 122.130 121.223 -0.127 0.000 4.812 601 L HA -0.179 4.040 4.340 -0.202 0.000 0.272 601 L C 1.096 177.904 176.870 -0.103 0.000 1.427 601 L CA 0.863 55.582 54.840 -0.201 0.000 0.926 601 L CB -0.496 41.448 42.059 -0.192 0.000 1.437 601 L HN 0.360 nan 8.230 nan 0.000 0.389 602 R N -3.293 117.170 120.500 -0.063 0.000 1.660 602 R HA -0.103 4.116 4.340 -0.202 0.000 0.029 602 R C 1.882 178.194 176.300 0.020 0.000 0.821 602 R CA 0.696 56.816 56.100 0.033 0.000 3.494 602 R CB -0.775 29.612 30.300 0.145 0.000 0.778 602 R HN 0.248 nan 8.270 nan 0.000 0.576 603 S N 1.087 116.819 115.700 0.053 0.000 2.368 603 S HA -0.072 4.276 4.470 -0.202 0.000 0.225 603 S C 1.809 176.343 174.600 -0.109 0.000 1.030 603 S CA 1.603 59.793 58.200 -0.017 0.000 0.999 603 S CB -0.060 63.167 63.200 0.045 0.000 0.844 603 S HN 0.504 nan 8.310 nan 0.000 0.459 604 A N 1.116 123.905 122.820 -0.051 0.000 1.930 604 A HA 0.018 4.216 4.320 -0.202 0.000 0.217 604 A C 2.091 179.610 177.584 -0.108 0.000 1.175 604 A CA 1.282 53.292 52.037 -0.045 0.000 0.627 604 A CB -0.550 18.471 19.000 0.035 0.000 0.815 604 A HN 0.486 nan 8.150 nan 0.000 0.443 605 M N -1.285 118.237 119.600 -0.131 0.000 2.159 605 M HA -0.178 4.181 4.480 -0.202 0.000 0.263 605 M C 2.286 178.478 176.300 -0.180 0.000 1.063 605 M CA 1.872 57.090 55.300 -0.137 0.000 1.110 605 M CB -0.068 32.463 32.600 -0.114 0.000 1.374 605 M HN 0.382 nan 8.290 nan 0.000 0.411 606 R N 0.794 121.117 120.500 -0.295 0.000 2.096 606 R HA -0.070 4.149 4.340 -0.202 0.000 0.235 606 R C -0.146 176.009 176.300 -0.243 0.000 1.127 606 R CA 1.387 57.246 56.100 -0.402 0.000 0.968 606 R CB -0.256 29.499 30.300 -0.907 0.000 0.861 606 R HN 0.395 nan 8.270 nan 0.000 0.440 610 P HA 0.055 nan 4.420 nan 0.000 0.266 610 P C -0.444 176.847 177.300 -0.016 0.000 1.195 610 P CA -0.070 62.629 63.100 -0.668 0.000 0.768 610 P CB 0.931 31.566 31.700 -1.776 0.000 0.838 611 S N 2.589 118.299 115.700 0.016 0.000 2.603 611 S HA 0.671 5.020 4.470 -0.202 0.000 0.268 611 S C -0.123 174.673 174.600 0.327 0.000 1.317 611 S CA -0.394 57.828 58.200 0.037 0.000 1.012 611 S CB 0.051 63.227 63.200 -0.041 0.000 0.926 611 S HN 0.492 nan 8.310 nan 0.000 0.539 612 F N -1.672 118.313 119.950 0.058 0.000 2.711 612 F HA 0.588 4.992 4.527 -0.204 0.000 0.313 612 F C -1.000 174.651 175.800 -0.249 0.000 1.141 612 F CA -1.354 56.539 58.000 -0.178 0.000 0.941 612 F CB 0.727 39.472 39.000 -0.425 0.000 1.349 612 F HN 0.494 nan 8.300 nan 0.000 0.464 613 D N 1.647 121.931 120.400 -0.193 0.000 2.295 613 D HA 0.135 4.654 4.640 -0.202 0.000 0.248 613 D C 0.760 177.010 176.300 -0.083 0.000 1.154 613 D CA -0.135 53.757 54.000 -0.180 0.000 0.857 613 D CB 1.739 42.420 40.800 -0.198 0.000 1.117 613 D HN 0.838 nan 8.370 nan 0.000 0.468 614 K N 3.442 123.791 120.400 -0.085 0.000 2.103 614 K HA -0.146 4.053 4.320 -0.202 0.000 0.207 614 K C 1.691 178.287 176.600 -0.008 0.000 1.048 614 K CA 1.085 57.366 56.287 -0.011 0.000 0.930 614 K CB -0.088 32.386 32.500 -0.043 0.000 0.716 614 K HN 0.402 nan 8.250 nan 0.000 0.444 615 L N 0.715 121.923 121.223 -0.025 0.000 2.313 615 L HA -0.010 4.208 4.340 -0.202 0.000 0.214 615 L C 2.283 179.133 176.870 -0.033 0.000 1.119 615 L CA 0.538 55.369 54.840 -0.015 0.000 0.809 615 L CB -0.254 41.819 42.059 0.022 0.000 0.933 615 L HN 0.234 nan 8.230 nan 0.000 0.449 616 E N 0.162 120.309 120.200 -0.088 0.000 2.112 616 E HA -0.157 4.072 4.350 -0.202 0.000 0.190 616 E C 2.105 178.678 176.600 -0.045 0.000 0.979 616 E CA 0.862 57.188 56.400 -0.122 0.000 0.814 616 E CB -0.092 29.416 29.700 -0.321 0.000 0.762 616 E HN 0.270 nan 8.360 nan 0.000 0.460 617 L N 0.976 122.172 121.223 -0.044 0.000 2.109 617 L HA -0.082 4.137 4.340 -0.202 0.000 0.207 617 L C 2.246 179.124 176.870 0.013 0.000 1.086 617 L CA 1.012 55.898 54.840 0.077 0.000 0.760 617 L CB -0.542 41.553 42.059 0.061 0.000 0.910 617 L HN 0.082 nan 8.230 nan 0.000 0.437 618 L N -0.435 120.761 121.223 -0.045 0.000 2.079 618 L HA -0.185 4.033 4.340 -0.202 0.000 0.210 618 L C 2.446 179.298 176.870 -0.031 0.000 1.081 618 L CA 1.811 56.569 54.840 -0.137 0.000 0.752 618 L CB -0.888 40.984 42.059 -0.312 0.000 0.896 618 L HN 0.376 nan 8.230 nan 0.000 0.433 619 E N -0.882 119.336 120.200 0.029 0.000 2.107 619 E HA -0.177 4.051 4.350 -0.202 0.000 0.191 619 E C 2.225 178.869 176.600 0.073 0.000 0.982 619 E CA 1.376 57.831 56.400 0.092 0.000 0.809 619 E CB -0.222 29.528 29.700 0.084 0.000 0.756 619 E HN 0.634 nan 8.360 nan 0.000 0.459 620 C N 0.251 119.587 119.300 0.061 0.000 2.440 620 C HA -0.028 4.311 4.460 -0.202 0.000 0.278 620 C C 2.714 177.714 174.990 0.016 0.000 1.295 620 C CA 0.211 59.256 59.018 0.044 0.000 1.738 620 C CB -0.904 26.872 27.740 0.061 0.000 1.987 620 C HN 0.400 nan 8.230 nan 0.000 0.492 621 I N 0.272 120.847 120.570 0.008 0.000 2.286 621 I HA -0.164 3.885 4.170 -0.202 0.000 0.245 621 I C 2.891 179.023 176.117 0.025 0.000 1.104 621 I CA 1.198 62.493 61.300 -0.007 0.000 1.397 621 I CB -0.623 37.352 38.000 -0.041 0.000 1.072 621 I HN 0.310 nan 8.210 nan 0.000 0.417 622 R N 1.082 121.626 120.500 0.073 0.000 2.083 622 R HA -0.246 3.972 4.340 -0.202 0.000 0.237 622 R C 2.460 178.794 176.300 0.057 0.000 1.137 622 R CA 1.814 57.985 56.100 0.119 0.000 0.951 622 R CB -0.181 30.258 30.300 0.232 0.000 0.851 622 R HN 0.096 nan 8.270 nan 0.000 0.434 623 R N 0.710 121.236 120.500 0.043 0.000 2.092 623 R HA -0.105 4.114 4.340 -0.202 0.000 0.231 623 R C 2.185 178.486 176.300 0.001 0.000 1.119 623 R CA 1.170 57.281 56.100 0.018 0.000 0.970 623 R CB -0.779 29.530 30.300 0.014 0.000 0.864 623 R HN 0.295 nan 8.270 nan 0.000 0.440 624 L N 0.072 121.297 121.223 0.004 0.000 2.083 624 L HA 0.004 4.223 4.340 -0.202 0.000 0.209 624 L C 1.889 178.767 176.870 0.014 0.000 1.083 624 L CA 1.690 56.531 54.840 0.001 0.000 0.752 624 L CB -0.257 41.806 42.059 0.007 0.000 0.899 624 L HN 0.262 nan 8.230 nan 0.000 0.433 625 I N -0.782 119.799 120.570 0.018 0.000 2.353 625 I HA -0.230 3.818 4.170 -0.202 0.000 0.248 625 I C 2.457 178.596 176.117 0.037 0.000 1.119 625 I CA 1.255 62.571 61.300 0.027 0.000 1.417 625 I CB -0.329 37.683 38.000 0.020 0.000 1.078 625 I HN 0.387 nan 8.210 nan 0.000 0.421 626 E N 0.935 121.149 120.200 0.024 0.000 2.106 626 E HA -0.176 4.053 4.350 -0.202 0.000 0.192 626 E C 2.314 178.927 176.600 0.021 0.000 0.984 626 E CA 1.185 57.597 56.400 0.019 0.000 0.806 626 E CB 0.209 29.912 29.700 0.005 0.000 0.750 626 E HN 0.250 nan 8.360 nan 0.000 0.458 627 V N 1.453 121.367 119.914 0.001 0.000 2.343 627 V HA -0.195 3.804 4.120 -0.202 0.000 0.247 627 V C 1.036 177.168 176.094 0.064 0.000 1.051 627 V CA 1.911 64.192 62.300 -0.031 0.000 1.036 627 V CB -0.214 31.517 31.823 -0.154 0.000 0.654 627 V HN 0.229 nan 8.190 nan 0.000 0.451 628 D N -0.229 120.242 120.400 0.119 0.000 2.587 628 D HA 0.210 4.729 4.640 -0.202 0.000 0.233 628 D C 1.728 178.181 176.300 0.254 0.000 1.213 628 D CA 0.586 54.739 54.000 0.254 0.000 0.827 628 D CB 0.414 41.302 40.800 0.147 0.000 1.006 628 D HN 0.469 nan 8.370 nan 0.000 0.490 629 K N 0.497 120.991 120.400 0.156 0.000 2.103 629 K HA -0.168 4.030 4.320 -0.202 0.000 0.207 629 K C 1.495 178.167 176.600 0.120 0.000 1.048 629 K CA 1.224 57.580 56.287 0.115 0.000 0.930 629 K CB -0.554 31.986 32.500 0.067 0.000 0.716 629 K HN 0.095 nan 8.250 nan 0.000 0.444 630 D N -1.313 119.153 120.400 0.111 0.000 2.309 630 D HA -0.102 4.417 4.640 -0.202 0.000 0.212 630 D C 1.364 177.643 176.300 -0.035 0.000 0.968 630 D CA 0.709 54.714 54.000 0.008 0.000 0.882 630 D CB -0.133 40.627 40.800 -0.065 0.000 0.918 630 D HN 0.764 nan 8.370 nan 0.000 0.503 631 W N 0.762 122.061 121.300 -0.002 0.000 2.863 631 W HA 0.051 4.590 4.660 -0.201 0.000 0.258 631 W C 0.559 177.063 176.519 -0.025 0.000 1.298 631 W CA -0.041 57.293 57.345 -0.017 0.000 1.451 631 W CB 0.189 29.636 29.460 -0.021 0.000 1.107 631 W HN -0.321 nan 8.180 nan 0.000 0.641 632 V N 4.899 124.926 119.914 0.189 0.000 2.439 632 V HA 0.069 4.067 4.120 -0.202 0.000 0.271 632 V C -1.364 174.780 176.094 0.083 0.000 1.040 632 V CA -1.670 60.695 62.300 0.108 0.000 1.002 632 V CB -0.294 31.577 31.823 0.080 0.000 1.000 632 V HN -0.221 nan 8.190 nan 0.000 0.477 633 P HA 0.216 nan 4.420 nan 0.000 0.272 633 P C -0.205 177.152 177.300 0.096 0.000 1.223 633 P CA -0.231 62.907 63.100 0.064 0.000 0.784 633 P CB 1.550 33.280 31.700 0.050 0.000 0.923 634 D N 0.474 120.916 120.400 0.071 0.000 2.201 634 D HA 0.088 4.606 4.640 -0.202 0.000 0.209 634 D C 0.872 177.213 176.300 0.068 0.000 0.961 634 D CA 0.352 54.399 54.000 0.078 0.000 0.861 634 D CB -0.345 40.480 40.800 0.041 0.000 0.997 634 D HN 0.476 nan 8.370 nan 0.000 0.486 635 A N 0.907 123.752 122.820 0.042 0.000 2.586 635 A HA 0.269 4.467 4.320 -0.202 0.000 0.231 635 A C 1.783 179.358 177.584 -0.015 0.000 1.055 635 A CA 0.501 52.546 52.037 0.013 0.000 0.756 635 A CB -0.121 18.888 19.000 0.015 0.000 0.988 635 A HN 0.263 nan 8.150 nan 0.000 0.509 636 A N 2.328 125.106 122.820 -0.070 0.000 1.883 636 A HA -0.209 3.989 4.320 -0.202 0.000 0.269 636 A C 2.001 179.433 177.584 -0.253 0.000 2.559 636 A CA 2.908 54.850 52.037 -0.159 0.000 0.908 636 A CB -1.392 17.561 19.000 -0.079 0.000 0.807 636 A HN 2.154 nan 8.150 nan 0.000 0.505 637 G N -1.411 107.372 108.800 -0.028 0.000 3.690 637 G HA2 0.417 4.256 3.960 -0.202 0.000 0.283 637 G HA3 0.417 4.256 3.960 -0.202 0.000 0.283 637 G C 0.474 175.553 174.900 0.299 0.000 1.057 637 G CA 0.948 46.134 45.100 0.142 0.000 0.821 637 G HN 1.040 nan 8.290 nan 0.000 0.526 638 T N -1.142 113.564 114.554 0.253 0.000 2.849 638 T HA 0.674 4.902 4.350 -0.202 0.000 0.284 638 T C 0.334 175.200 174.700 0.277 0.000 1.004 638 T CA 0.231 62.459 62.100 0.213 0.000 1.021 638 T CB 1.853 70.792 68.868 0.119 0.000 1.013 638 T HN 0.654 nan 8.240 nan 0.000 0.527 639 S N 0.554 116.298 115.700 0.074 0.000 2.661 639 S HA 0.599 4.947 4.470 -0.202 0.000 0.268 639 S C -1.679 172.837 174.600 -0.139 0.000 1.162 639 S CA -1.147 56.988 58.200 -0.109 0.000 0.817 639 S CB 1.109 64.066 63.200 -0.404 0.000 1.141 639 S HN 0.992 nan 8.310 nan 0.000 0.477 640 L N 1.697 122.799 121.223 -0.202 0.000 2.305 640 L HA 0.646 4.865 4.340 -0.202 0.000 0.284 640 L C -1.365 175.425 176.870 -0.133 0.000 1.013 640 L CA -0.550 54.214 54.840 -0.127 0.000 0.819 640 L CB 1.237 43.251 42.059 -0.075 0.000 1.227 640 L HN 0.818 nan 8.230 nan 0.000 0.417 641 Y N 4.906 125.066 120.300 -0.232 0.000 2.336 641 Y HA 0.551 4.977 4.550 -0.207 0.000 0.335 641 Y C -0.659 175.198 175.900 -0.072 0.000 1.046 641 Y CA -0.292 57.712 58.100 -0.160 0.000 1.198 641 Y CB 1.093 39.434 38.460 -0.199 0.000 1.182 641 Y HN 0.390 nan 8.280 nan 0.000 0.502 642 V N 7.619 127.237 119.914 -0.492 0.000 2.398 642 V HA 0.430 4.429 4.120 -0.202 0.000 0.286 642 V C -0.516 175.295 176.094 -0.472 0.000 1.026 642 V CA -0.839 61.258 62.300 -0.339 0.000 0.868 642 V CB 1.228 32.910 31.823 -0.235 0.000 0.982 642 V HN 0.594 nan 8.190 nan 0.000 0.443 643 R N 6.838 127.219 120.500 -0.200 0.000 2.363 643 R HA 0.515 4.733 4.340 -0.202 0.000 0.297 643 R C -3.089 173.164 176.300 -0.077 0.000 1.208 643 R CA -2.101 53.943 56.100 -0.092 0.000 1.121 643 R CB 1.256 31.629 30.300 0.123 0.000 1.124 643 R HN 0.386 nan 8.270 nan 0.000 0.561 644 P HA 0.272 nan 4.420 nan 0.000 0.284 644 P C -1.126 176.056 177.300 -0.196 0.000 1.253 644 P CA -0.441 62.563 63.100 -0.159 0.000 0.800 644 P CB 1.590 33.220 31.700 -0.116 0.000 0.961 645 V N 3.667 123.331 119.914 -0.416 0.000 2.888 645 V HA 0.495 4.493 4.120 -0.202 0.000 0.309 645 V C -0.917 174.942 176.094 -0.392 0.000 1.114 645 V CA -0.658 61.361 62.300 -0.469 0.000 0.940 645 V CB 2.281 33.508 31.823 -0.993 0.000 1.021 645 V HN 0.302 nan 8.190 nan 0.000 0.426 646 L N 6.129 127.270 121.223 -0.137 0.000 2.406 646 L HA 0.806 5.025 4.340 -0.202 0.000 0.272 646 L C -0.755 176.149 176.870 0.057 0.000 0.980 646 L CA -0.156 54.683 54.840 -0.001 0.000 0.831 646 L CB 1.507 43.621 42.059 0.092 0.000 1.253 646 L HN 0.715 nan 8.230 nan 0.000 0.406 647 I N 1.012 121.648 120.570 0.109 0.000 2.785 647 I HA 0.919 4.967 4.170 -0.202 0.000 0.302 647 I C 0.318 176.506 176.117 0.117 0.000 1.069 647 I CA -0.896 60.482 61.300 0.130 0.000 1.045 647 I CB 2.175 40.288 38.000 0.187 0.000 1.236 647 I HN 0.683 nan 8.210 nan 0.000 0.429 648 G N 1.620 110.482 108.800 0.104 0.000 2.415 648 G HA2 0.256 4.094 3.960 -0.202 0.000 0.269 648 G HA3 0.256 4.094 3.960 -0.202 0.000 0.269 648 G C -0.323 174.642 174.900 0.108 0.000 1.209 648 G CA -0.278 44.881 45.100 0.100 0.000 0.835 648 G HN 0.742 nan 8.290 nan 0.000 0.534 649 N N 0.030 118.792 118.700 0.103 0.000 2.571 649 N HA 0.085 4.704 4.740 -0.202 0.000 0.298 649 N C -0.496 175.041 175.510 0.045 0.000 1.671 649 N CA -0.452 52.647 53.050 0.082 0.000 0.900 649 N CB 0.778 39.315 38.487 0.083 0.000 1.365 649 N HN 0.520 nan 8.380 nan 0.000 0.493 650 E N 0.621 120.847 120.200 0.043 0.000 2.257 650 E HA 0.278 4.506 4.350 -0.202 0.000 0.278 650 E C -2.122 174.440 176.600 -0.065 0.000 1.049 650 E CA -2.024 54.374 56.400 -0.003 0.000 0.876 650 E CB 1.022 30.739 29.700 0.029 0.000 1.035 650 E HN 0.139 nan 8.360 nan 0.000 0.419 651 P HA 0.065 nan 4.420 nan 0.000 0.271 651 P C -1.298 175.844 177.300 -0.262 0.000 1.535 651 P CA 0.208 63.057 63.100 -0.419 0.000 0.820 651 P CB -0.031 31.219 31.700 -0.750 0.000 1.606 652 S N -1.549 114.079 115.700 -0.121 0.000 2.595 652 S HA 0.425 4.774 4.470 -0.202 0.000 0.281 652 S C 0.245 174.826 174.600 -0.032 0.000 1.117 652 S CA -0.852 57.308 58.200 -0.066 0.000 0.873 652 S CB 0.977 64.150 63.200 -0.044 0.000 1.108 652 S HN -0.087 nan 8.310 nan 0.000 0.477 653 L N 1.185 122.404 121.223 -0.006 0.000 2.627 653 L HA 0.314 4.533 4.340 -0.202 0.000 0.232 653 L C 1.257 178.244 176.870 0.194 0.000 1.150 653 L CA -0.150 54.737 54.840 0.079 0.000 0.917 653 L CB -0.829 41.249 42.059 0.032 0.000 1.104 653 L HN 0.902 nan 8.230 nan 0.000 0.445 654 G N 0.036 108.891 108.800 0.091 0.000 2.395 654 G HA2 0.380 4.219 3.960 -0.202 0.000 0.283 654 G HA3 0.380 4.219 3.960 -0.202 0.000 0.283 654 G C -0.206 174.621 174.900 -0.122 0.000 1.178 654 G CA -0.304 44.787 45.100 -0.016 0.000 0.837 654 G HN -0.089 nan 8.290 nan 0.000 0.518 655 V N 2.691 122.403 119.914 -0.338 0.000 2.276 655 V HA 0.390 4.389 4.120 -0.202 0.000 0.249 655 V C 0.390 176.366 176.094 -0.197 0.000 1.160 655 V CA 0.060 62.073 62.300 -0.478 0.000 1.042 655 V CB -0.995 30.487 31.823 -0.569 0.000 1.224 655 V HN 0.942 nan 8.190 nan 0.000 0.496 656 S N 2.606 118.246 115.700 -0.099 0.000 2.656 656 S HA 0.494 4.843 4.470 -0.202 0.000 0.273 656 S C -0.745 173.851 174.600 -0.006 0.000 1.168 656 S CA -0.946 57.225 58.200 -0.047 0.000 0.817 656 S CB 1.670 64.849 63.200 -0.033 0.000 1.146 656 S HN 0.511 nan 8.310 nan 0.000 0.475 657 Q N 2.011 121.812 119.800 0.002 0.000 2.271 657 Q HA 0.254 4.473 4.340 -0.202 0.000 0.273 657 Q C -2.075 173.960 176.000 0.059 0.000 1.051 657 Q CA -1.412 54.405 55.803 0.023 0.000 0.901 657 Q CB 0.236 28.987 28.738 0.021 0.000 1.174 657 Q HN 0.450 nan 8.270 nan 0.000 0.385 658 P HA 0.030 nan 4.420 nan 0.000 0.271 658 P C -0.815 176.626 177.300 0.235 0.000 1.216 658 P CA 0.094 63.269 63.100 0.125 0.000 0.776 658 P CB 0.809 32.582 31.700 0.121 0.000 0.881 659 R N 1.030 121.620 120.500 0.149 0.000 2.334 659 R HA 0.198 4.416 4.340 -0.202 0.000 0.216 659 R C 1.105 177.380 176.300 -0.042 0.000 0.905 659 R CA 0.134 56.273 56.100 0.064 0.000 1.064 659 R CB 0.303 30.573 30.300 -0.050 0.000 1.046 659 R HN 0.416 nan 8.270 nan 0.000 0.508 660 R N 0.211 120.790 120.500 0.132 0.000 2.604 660 R HA 0.665 4.883 4.340 -0.202 0.000 0.281 660 R C -1.890 174.559 176.300 0.247 0.000 1.020 660 R CA -0.481 55.685 56.100 0.110 0.000 0.899 660 R CB 1.900 32.200 30.300 -0.000 0.000 1.205 660 R HN 0.101 nan 8.270 nan 0.000 0.450 661 A N 3.102 126.093 122.820 0.286 0.000 2.594 661 A HA 0.725 4.924 4.320 -0.202 0.000 0.291 661 A C -2.115 175.569 177.584 0.166 0.000 1.105 661 A CA -0.633 51.517 52.037 0.189 0.000 0.694 661 A CB 1.954 21.005 19.000 0.085 0.000 1.291 661 A HN 0.519 nan 8.150 nan 0.000 0.410 662 L N 0.626 121.953 121.223 0.173 0.000 2.438 662 L HA 0.726 4.945 4.340 -0.202 0.000 0.270 662 L C -1.655 175.367 176.870 0.252 0.000 0.972 662 L CA -0.294 54.675 54.840 0.215 0.000 0.831 662 L CB 1.629 43.801 42.059 0.190 0.000 1.273 662 L HN 0.749 nan 8.230 nan 0.000 0.405 663 L N 5.876 127.241 121.223 0.238 0.000 2.313 663 L HA 0.725 4.944 4.340 -0.202 0.000 0.283 663 L C -1.311 175.618 176.870 0.098 0.000 1.013 663 L CA -0.562 54.331 54.840 0.088 0.000 0.816 663 L CB 1.082 43.115 42.059 -0.044 0.000 1.236 663 L HN 0.725 nan 8.230 nan 0.000 0.419 664 F N 3.538 123.441 119.950 -0.079 0.000 2.613 664 F HA 0.828 5.235 4.527 -0.200 0.000 0.310 664 F C -1.620 174.133 175.800 -0.077 0.000 1.085 664 F CA -1.058 56.884 58.000 -0.097 0.000 0.945 664 F CB 1.434 40.376 39.000 -0.096 0.000 1.298 664 F HN 0.004 nan 8.300 nan 0.000 0.455 665 V N 4.095 124.064 119.914 0.091 0.000 2.577 665 V HA 0.609 4.608 4.120 -0.202 0.000 0.303 665 V C -0.176 175.999 176.094 0.134 0.000 1.042 665 V CA -0.720 61.593 62.300 0.021 0.000 0.872 665 V CB 1.560 33.361 31.823 -0.037 0.000 0.998 665 V HN 0.898 nan 8.190 nan 0.000 0.423 666 I N 2.773 123.443 120.570 0.167 0.000 2.740 666 I HA 0.812 4.861 4.170 -0.202 0.000 0.303 666 I C -1.180 175.059 176.117 0.204 0.000 1.044 666 I CA -0.990 60.465 61.300 0.258 0.000 1.064 666 I CB 2.251 40.482 38.000 0.385 0.000 1.249 666 I HN 0.387 nan 8.210 nan 0.000 0.433 667 L N 4.265 125.604 121.223 0.194 0.000 2.354 667 L HA 0.773 4.991 4.340 -0.202 0.000 0.269 667 L C -0.898 175.997 176.870 0.042 0.000 1.005 667 L CA -0.680 54.207 54.840 0.078 0.000 0.819 667 L CB 2.057 44.100 42.059 -0.026 0.000 1.311 667 L HN 0.925 nan 8.230 nan 0.000 0.423 668 C N 0.217 119.498 119.300 -0.031 0.000 2.642 668 C HA 0.643 4.981 4.460 -0.202 0.000 0.344 668 C C -2.842 172.026 174.990 -0.205 0.000 1.110 668 C CA -2.057 56.825 59.018 -0.228 0.000 1.298 668 C CB 1.911 29.411 27.740 -0.400 0.000 1.827 668 C HN 0.486 nan 8.230 nan 0.000 0.467 669 P HA 0.359 nan 4.420 nan 0.000 0.276 669 P C -0.214 176.948 177.300 -0.230 0.000 1.235 669 P CA 0.441 63.480 63.100 -0.103 0.000 0.772 669 P CB 1.395 33.132 31.700 0.062 0.000 0.871 670 V N 0.641 120.400 119.914 -0.259 0.000 2.823 670 V HA 0.879 4.878 4.120 -0.202 0.000 0.312 670 V C 0.369 176.370 176.094 -0.155 0.000 1.072 670 V CA -0.814 61.267 62.300 -0.365 0.000 0.937 670 V CB 1.574 32.905 31.823 -0.821 0.000 1.013 670 V HN 0.640 nan 8.190 nan 0.000 0.430 671 G N 1.243 109.982 108.800 -0.101 0.000 2.563 671 G HA2 0.623 4.462 3.960 -0.202 0.000 0.283 671 G HA3 0.623 4.462 3.960 -0.202 0.000 0.283 671 G C 0.155 175.087 174.900 0.052 0.000 1.309 671 G CA -0.384 44.708 45.100 -0.012 0.000 1.022 671 G HN 1.647 nan 8.290 nan 0.000 0.501 672 A N -1.211 121.654 122.820 0.075 0.000 2.440 672 A HA 0.365 4.564 4.320 -0.202 0.000 0.251 672 A C 0.638 178.281 177.584 0.098 0.000 1.089 672 A CA -0.278 51.835 52.037 0.126 0.000 0.779 672 A CB 0.228 19.300 19.000 0.121 0.000 1.022 672 A HN 0.774 nan 8.150 nan 0.000 0.492 673 Y N 1.891 122.175 120.300 -0.027 0.000 2.263 673 Y HA 0.080 4.509 4.550 -0.201 0.000 0.292 673 Y C -0.051 175.641 175.900 -0.348 0.000 1.130 673 Y CA 1.533 59.488 58.100 -0.243 0.000 1.179 673 Y CB 0.086 38.289 38.460 -0.428 0.000 0.998 673 Y HN 0.550 nan 8.280 nan 0.000 0.532 674 F N 1.197 121.287 119.950 0.232 0.000 2.445 674 F HA 0.389 4.794 4.527 -0.204 0.000 0.348 674 F C -2.341 173.506 175.800 0.078 0.000 1.125 674 F CA -2.520 55.562 58.000 0.138 0.000 0.983 674 F CB 1.032 40.128 39.000 0.160 0.000 1.198 674 F HN -0.175 nan 8.300 nan 0.000 0.436 675 P HA 0.250 nan 4.420 nan 0.000 0.276 675 P C 0.665 178.025 177.300 0.100 0.000 1.235 675 P CA 0.455 63.627 63.100 0.121 0.000 0.772 675 P CB 1.088 32.833 31.700 0.075 0.000 0.871 676 G N 2.658 111.500 108.800 0.069 0.000 2.176 676 G HA2 -0.129 3.710 3.960 -0.202 0.000 0.253 676 G HA3 -0.129 3.710 3.960 -0.202 0.000 0.253 676 G C 0.885 175.808 174.900 0.038 0.000 0.979 676 G CA 0.290 45.414 45.100 0.040 0.000 0.641 676 G HN 1.070 nan 8.290 nan 0.000 0.530 677 G N -1.301 107.544 108.800 0.074 0.000 2.162 677 G HA2 0.073 3.911 3.960 -0.202 0.000 0.260 677 G HA3 0.073 3.911 3.960 -0.202 0.000 0.260 677 G C 0.533 175.441 174.900 0.012 0.000 0.976 677 G CA 1.343 46.480 45.100 0.062 0.000 0.655 677 G HN 2.398 nan 8.290 nan 0.000 0.533 678 S N -0.005 115.690 115.700 -0.008 0.000 2.404 678 S HA 0.643 4.992 4.470 -0.202 0.000 0.309 678 S C 0.412 174.854 174.600 -0.264 0.000 1.076 678 S CA -0.179 57.963 58.200 -0.097 0.000 1.095 678 S CB 1.688 64.853 63.200 -0.058 0.000 0.972 678 S HN 1.773 nan 8.310 nan 0.000 0.484 679 V N 1.786 121.417 119.914 -0.473 0.000 2.655 679 V HA 0.647 4.646 4.120 -0.202 0.000 0.300 679 V C 0.294 175.971 176.094 -0.695 0.000 1.044 679 V CA -0.229 61.431 62.300 -1.066 0.000 1.095 679 V CB -0.013 31.343 31.823 -0.779 0.000 0.952 679 V HN 0.988 nan 8.190 nan 0.000 0.485 680 T N 3.185 117.283 114.554 -0.759 0.000 2.887 680 T HA 0.721 4.949 4.350 -0.202 0.000 0.288 680 T C -2.581 172.145 174.700 0.043 0.000 1.021 680 T CA -1.795 60.208 62.100 -0.162 0.000 1.000 680 T CB 2.068 70.957 68.868 0.034 0.000 1.034 680 T HN 0.781 nan 8.240 nan 0.000 0.467 681 P HA 0.505 nan 4.420 nan 0.000 0.278 681 P C -0.675 176.801 177.300 0.293 0.000 1.258 681 P CA -0.620 62.580 63.100 0.167 0.000 0.811 681 P CB 1.311 33.082 31.700 0.119 0.000 1.063 682 V N -2.008 118.134 119.914 0.381 0.000 2.769 682 V HA 0.742 4.740 4.120 -0.202 0.000 0.312 682 V C -0.095 176.112 176.094 0.187 0.000 1.061 682 V CA -0.929 61.555 62.300 0.306 0.000 0.931 682 V CB 1.333 33.288 31.823 0.221 0.000 1.010 682 V HN 0.715 nan 8.190 nan 0.000 0.433 683 S N 4.147 119.874 115.700 0.046 0.000 2.565 683 S HA 0.867 5.216 4.470 -0.202 0.000 0.290 683 S C -0.669 173.883 174.600 -0.079 0.000 1.150 683 S CA -0.797 57.300 58.200 -0.172 0.000 1.058 683 S CB 1.253 64.317 63.200 -0.226 0.000 1.032 683 S HN 0.843 nan 8.310 nan 0.000 0.510 684 L N 2.018 123.180 121.223 -0.101 0.000 2.381 684 L HA 0.587 4.806 4.340 -0.202 0.000 0.268 684 L C -0.917 175.897 176.870 -0.093 0.000 0.997 684 L CA -1.146 53.642 54.840 -0.086 0.000 0.818 684 L CB 1.756 43.769 42.059 -0.078 0.000 1.310 684 L HN 0.615 nan 8.230 nan 0.000 0.416 685 L N 2.599 123.754 121.223 -0.113 0.000 2.276 685 L HA 0.685 4.903 4.340 -0.202 0.000 0.286 685 L C -0.037 176.764 176.870 -0.115 0.000 1.061 685 L CA 0.114 54.895 54.840 -0.097 0.000 0.807 685 L CB 1.256 43.249 42.059 -0.110 0.000 1.177 685 L HN 0.709 nan 8.230 nan 0.000 0.429 686 A N 4.280 127.083 122.820 -0.029 0.000 2.508 686 A HA 0.471 4.670 4.320 -0.202 0.000 0.336 686 A C -0.985 176.649 177.584 0.083 0.000 1.360 686 A CA -0.543 51.495 52.037 0.001 0.000 0.841 686 A CB -0.084 18.929 19.000 0.022 0.000 1.136 686 A HN 0.649 nan 8.150 nan 0.000 0.489 687 D N 3.956 124.363 120.400 0.012 0.000 2.425 687 D HA 0.358 4.876 4.640 -0.202 0.000 0.240 687 D C -1.717 174.597 176.300 0.022 0.000 1.080 687 D CA -1.689 52.335 54.000 0.039 0.000 0.836 687 D CB 2.161 43.024 40.800 0.105 0.000 1.125 687 D HN 0.248 nan 8.370 nan 0.000 0.525 688 P HA -0.022 nan 4.420 nan 0.000 0.234 688 P C 0.918 178.213 177.300 -0.009 0.000 1.167 688 P CA 0.227 63.264 63.100 -0.106 0.000 0.763 688 P CB 0.350 31.849 31.700 -0.336 0.000 0.835 689 A N -0.690 122.090 122.820 -0.068 0.000 2.067 689 A HA -0.005 4.194 4.320 -0.202 0.000 0.219 689 A C 0.751 178.100 177.584 -0.391 0.000 1.158 689 A CA 0.664 52.548 52.037 -0.255 0.000 0.661 689 A CB -0.911 17.838 19.000 -0.419 0.000 0.801 689 A HN 0.168 nan 8.150 nan 0.000 0.452 690 F N 0.436 120.468 119.950 0.136 0.000 2.449 690 F HA 0.503 4.901 4.527 -0.215 0.000 0.342 690 F C -0.281 175.767 175.800 0.414 0.000 1.127 690 F CA -0.956 57.193 58.000 0.248 0.000 0.975 690 F CB 1.588 40.722 39.000 0.225 0.000 1.146 690 F HN -0.092 nan 8.300 nan 0.000 0.444 691 I N 3.770 124.668 120.570 0.546 0.000 2.404 691 I HA 0.352 4.401 4.170 -0.202 0.000 0.293 691 I C 0.935 177.200 176.117 0.247 0.000 0.992 691 I CA -0.508 61.076 61.300 0.474 0.000 1.149 691 I CB 1.766 40.049 38.000 0.472 0.000 1.315 691 I HN 0.735 nan 8.210 nan 0.000 0.446 692 R N 3.718 124.184 120.500 -0.057 0.000 2.100 692 R HA 0.316 4.535 4.340 -0.202 0.000 0.220 692 R C 0.361 176.488 176.300 -0.288 0.000 1.091 692 R CA 0.888 56.639 56.100 -0.582 0.000 0.986 692 R CB 0.551 30.135 30.300 -1.194 0.000 0.888 692 R HN 0.819 nan 8.270 nan 0.000 0.444 693 A N -1.129 121.610 122.820 -0.135 0.000 2.609 693 A HA 0.459 4.658 4.320 -0.202 0.000 0.291 693 A C -2.108 175.481 177.584 0.007 0.000 1.096 693 A CA -0.730 51.256 52.037 -0.085 0.000 0.684 693 A CB 1.040 19.915 19.000 -0.208 0.000 1.282 693 A HN 0.274 nan 8.150 nan 0.000 0.412 694 W N 0.910 122.100 121.300 -0.182 0.000 3.031 694 W HA 0.541 5.078 4.660 -0.205 0.000 0.337 694 W C -1.287 175.139 176.519 -0.155 0.000 1.187 694 W CA -0.491 56.785 57.345 -0.115 0.000 1.166 694 W CB 1.831 31.356 29.460 0.109 0.000 1.437 694 W HN 0.598 nan 8.180 nan 0.000 0.551 695 V N 3.831 123.736 119.914 -0.014 0.000 2.485 695 V HA 0.292 4.291 4.120 -0.202 0.000 0.287 695 V C 1.072 177.302 176.094 0.227 0.000 1.022 695 V CA 2.382 64.708 62.300 0.043 0.000 1.067 695 V CB 0.321 32.164 31.823 0.034 0.000 0.967 695 V HN 0.984 nan 8.190 nan 0.000 0.479 696 G N 3.577 112.452 108.800 0.126 0.000 2.176 696 G HA2 -0.136 3.703 3.960 -0.202 0.000 0.232 696 G HA3 -0.136 3.703 3.960 -0.202 0.000 0.232 696 G C 0.497 175.467 174.900 0.118 0.000 0.986 696 G CA 0.113 45.289 45.100 0.127 0.000 0.643 696 G HN 1.232 nan 8.290 nan 0.000 0.522 697 G N -1.219 107.653 108.800 0.121 0.000 2.714 697 G HA2 0.536 4.375 3.960 -0.202 0.000 0.197 697 G HA3 0.536 4.375 3.960 -0.202 0.000 0.197 697 G C 0.598 175.559 174.900 0.101 0.000 1.449 697 G CA 0.636 45.795 45.100 0.098 0.000 1.065 697 G HN 0.946 nan 8.290 nan 0.000 0.575 698 V N 0.171 120.137 119.914 0.086 0.000 3.199 698 V HA 0.313 4.311 4.120 -0.202 0.000 0.331 698 V C 1.894 178.055 176.094 0.112 0.000 1.446 698 V CA 0.561 62.963 62.300 0.170 0.000 1.120 698 V CB 0.490 32.379 31.823 0.110 0.000 1.051 698 V HN 0.808 nan 8.190 nan 0.000 0.495 699 G N 1.229 110.013 108.800 -0.026 0.000 2.559 699 G HA2 -0.209 3.630 3.960 -0.202 0.000 0.216 699 G HA3 -0.209 3.630 3.960 -0.202 0.000 0.216 699 G C 0.876 175.684 174.900 -0.154 0.000 1.126 699 G CA 0.886 45.910 45.100 -0.126 0.000 0.778 699 G HN 0.801 nan 8.290 nan 0.000 0.543 700 N N -1.756 116.819 118.700 -0.209 0.000 2.314 700 N HA 0.202 4.820 4.740 -0.202 0.000 0.200 700 N C -0.605 174.572 175.510 -0.554 0.000 1.135 700 N CA -0.372 52.441 53.050 -0.395 0.000 0.835 700 N CB 0.046 38.239 38.487 -0.490 0.000 0.989 700 N HN 0.291 nan 8.380 nan 0.000 0.478 701 Y N 0.130 120.387 120.300 -0.072 0.000 2.499 701 Y HA 0.348 4.781 4.550 -0.195 0.000 0.347 701 Y C 0.026 175.889 175.900 -0.061 0.000 0.987 701 Y CA -1.309 56.751 58.100 -0.068 0.000 1.044 701 Y CB 1.703 40.132 38.460 -0.052 0.000 1.245 701 Y HN -0.189 nan 8.280 nan 0.000 0.461 702 K N 3.639 124.054 120.400 0.024 0.000 2.278 702 K HA 0.342 4.541 4.320 -0.202 0.000 0.237 702 K C -1.278 175.233 176.600 -0.149 0.000 1.229 702 K CA 0.037 56.220 56.287 -0.172 0.000 1.155 702 K CB -0.501 31.696 32.500 -0.505 0.000 1.590 702 K HN 0.546 nan 8.250 nan 0.000 0.290 703 L N 0.098 121.422 121.223 0.169 0.000 2.322 703 L HA 0.308 4.527 4.340 -0.202 0.000 0.279 703 L C 1.742 178.918 176.870 0.511 0.000 1.036 703 L CA -0.735 54.255 54.840 0.250 0.000 0.807 703 L CB 1.546 43.700 42.059 0.159 0.000 1.226 703 L HN 0.456 nan 8.230 nan 0.000 0.433 704 G N 1.752 110.855 108.800 0.504 0.000 2.469 704 G HA2 -0.241 3.597 3.960 -0.202 0.000 0.220 704 G HA3 -0.241 3.597 3.960 -0.202 0.000 0.220 704 G C 1.385 176.515 174.900 0.385 0.000 1.136 704 G CA 0.968 46.365 45.100 0.495 0.000 0.759 704 G HN 0.930 nan 8.290 nan 0.000 0.562 705 G N 0.603 109.542 108.800 0.232 0.000 2.462 705 G HA2 -0.233 3.606 3.960 -0.202 0.000 0.220 705 G HA3 -0.233 3.606 3.960 -0.202 0.000 0.220 705 G C 1.597 176.510 174.900 0.023 0.000 1.121 705 G CA 1.070 46.241 45.100 0.118 0.000 0.758 705 G HN 0.604 nan 8.290 nan 0.000 0.559 706 N N -1.091 117.566 118.700 -0.072 0.000 2.457 706 N HA 0.023 4.641 4.740 -0.202 0.000 0.180 706 N C 1.417 176.532 175.510 -0.660 0.000 1.050 706 N CA 0.542 53.343 53.050 -0.415 0.000 0.906 706 N CB -0.050 38.067 38.487 -0.617 0.000 0.968 706 N HN 0.476 nan 8.380 nan 0.000 0.445 707 Y N -0.103 120.228 120.300 0.051 0.000 2.441 707 Y HA 0.270 4.714 4.550 -0.177 0.000 0.288 707 Y C 2.526 178.449 175.900 0.039 0.000 1.118 707 Y CA 0.222 58.352 58.100 0.050 0.000 1.215 707 Y CB -0.616 37.900 38.460 0.093 0.000 1.118 707 Y HN -0.036 nan 8.280 nan 0.000 0.547 708 G N 1.995 110.880 108.800 0.142 0.000 2.491 708 G HA2 -0.234 3.604 3.960 -0.202 0.000 0.218 708 G HA3 -0.234 3.604 3.960 -0.202 0.000 0.218 708 G C -0.407 174.533 174.900 0.066 0.000 1.180 708 G CA 1.042 46.199 45.100 0.094 0.000 0.774 708 G HN 0.287 nan 8.290 nan 0.000 0.562 709 P HA -0.068 nan 4.420 nan 0.000 0.228 709 P C 1.789 179.141 177.300 0.087 0.000 1.151 709 P CA 1.816 64.950 63.100 0.057 0.000 0.770 709 P CB -0.289 31.438 31.700 0.044 0.000 0.786 710 T N -3.855 110.757 114.554 0.096 0.000 3.067 710 T HA 0.011 4.240 4.350 -0.202 0.000 0.261 710 T C 1.801 176.592 174.700 0.152 0.000 1.110 710 T CA 0.328 62.566 62.100 0.230 0.000 1.113 710 T CB -1.127 67.905 68.868 0.273 0.000 0.917 710 T HN -0.139 nan 8.240 nan 0.000 0.499 711 V N 1.524 121.491 119.914 0.087 0.000 2.287 711 V HA -0.094 3.905 4.120 -0.202 0.000 0.248 711 V C 2.561 178.651 176.094 -0.007 0.000 1.053 711 V CA 1.744 64.072 62.300 0.045 0.000 1.027 711 V CB -0.891 30.956 31.823 0.040 0.000 0.646 711 V HN 0.446 nan 8.190 nan 0.000 0.447 712 L N 0.114 121.316 121.223 -0.035 0.000 2.083 712 L HA -0.093 4.125 4.340 -0.202 0.000 0.209 712 L C 2.283 179.013 176.870 -0.233 0.000 1.083 712 L CA 1.811 56.589 54.840 -0.103 0.000 0.752 712 L CB -0.408 41.600 42.059 -0.086 0.000 0.899 712 L HN 0.173 nan 8.230 nan 0.000 0.433 713 V N -0.684 119.046 119.914 -0.307 0.000 2.427 713 V HA -0.251 3.748 4.120 -0.202 0.000 0.248 713 V C 2.500 178.434 176.094 -0.267 0.000 1.051 713 V CA 1.585 63.599 62.300 -0.476 0.000 1.048 713 V CB -0.839 30.725 31.823 -0.431 0.000 0.666 713 V HN 0.559 nan 8.190 nan 0.000 0.456 714 Q N 0.183 119.909 119.800 -0.123 0.000 2.124 714 Q HA -0.202 4.017 4.340 -0.202 0.000 0.202 714 Q C 2.245 178.200 176.000 -0.076 0.000 0.977 714 Q CA 1.664 57.423 55.803 -0.073 0.000 0.850 714 Q CB -0.282 28.458 28.738 0.003 0.000 0.901 714 Q HN 0.554 nan 8.270 nan 0.000 0.429 715 Q N 0.113 119.867 119.800 -0.076 0.000 2.167 715 Q HA -0.136 4.082 4.340 -0.202 0.000 0.202 715 Q C 1.685 177.644 176.000 -0.068 0.000 0.970 715 Q CA 1.445 57.213 55.803 -0.059 0.000 0.855 715 Q CB -0.035 28.675 28.738 -0.045 0.000 0.911 715 Q HN 0.624 nan 8.270 nan 0.000 0.438 716 E N 0.001 120.135 120.200 -0.110 0.000 2.285 716 E HA -0.033 4.196 4.350 -0.202 0.000 0.194 716 E C 1.692 178.245 176.600 -0.078 0.000 0.997 716 E CA 0.588 56.933 56.400 -0.091 0.000 0.845 716 E CB 0.175 29.795 29.700 -0.133 0.000 0.782 716 E HN 0.301 nan 8.360 nan 0.000 0.491 717 A N 0.490 123.248 122.820 -0.104 0.000 1.929 717 A HA -0.084 4.115 4.320 -0.202 0.000 0.216 717 A C 2.035 179.587 177.584 -0.054 0.000 1.176 717 A CA 0.641 52.624 52.037 -0.090 0.000 0.628 717 A CB -0.390 18.540 19.000 -0.118 0.000 0.816 717 A HN 0.220 nan 8.150 nan 0.000 0.444 718 L N -0.561 120.634 121.223 -0.046 0.000 2.017 718 L HA -0.179 4.040 4.340 -0.202 0.000 0.208 718 L C 2.526 179.385 176.870 -0.019 0.000 1.073 718 L CA 1.651 56.476 54.840 -0.026 0.000 0.745 718 L CB -0.323 41.722 42.059 -0.023 0.000 0.894 718 L HN 0.303 nan 8.230 nan 0.000 0.432 719 K N -0.362 120.025 120.400 -0.021 0.000 2.211 719 K HA -0.076 4.123 4.320 -0.202 0.000 0.203 719 K C 1.797 178.392 176.600 -0.008 0.000 1.050 719 K CA 0.873 57.154 56.287 -0.011 0.000 0.945 719 K CB 0.022 32.517 32.500 -0.008 0.000 0.732 719 K HN 0.244 nan 8.250 nan 0.000 0.451 720 R N -0.047 120.445 120.500 -0.014 0.000 2.334 720 R HA 0.057 4.276 4.340 -0.202 0.000 0.220 720 R C 0.348 176.640 176.300 -0.013 0.000 0.917 720 R CA 0.444 56.537 56.100 -0.012 0.000 1.073 720 R CB 0.596 30.888 30.300 -0.014 0.000 1.056 720 R HN 0.287 nan 8.270 nan 0.000 0.506 721 G N 0.626 109.419 108.800 -0.011 0.000 2.272 721 G HA2 -0.275 3.564 3.960 -0.202 0.000 0.280 721 G HA3 -0.275 3.564 3.960 -0.202 0.000 0.280 721 G C 0.272 175.166 174.900 -0.010 0.000 1.067 721 G CA 0.170 45.267 45.100 -0.005 0.000 0.902 721 G HN 0.453 nan 8.290 nan 0.000 0.500 722 C N -0.231 119.056 119.300 -0.021 0.000 3.596 722 C HA 0.321 4.660 4.460 -0.202 0.000 0.268 722 C C 1.906 176.882 174.990 -0.024 0.000 1.912 722 C CA 0.382 59.382 59.018 -0.030 0.000 1.721 722 C CB -0.092 27.615 27.740 -0.055 0.000 3.328 722 C HN 0.867 nan 8.230 nan 0.000 0.500 723 E N 1.651 121.843 120.200 -0.013 0.000 2.711 723 E HA -0.355 3.874 4.350 -0.202 0.000 0.258 723 E C 0.345 176.936 176.600 -0.015 0.000 1.094 723 E CA 1.930 58.323 56.400 -0.011 0.000 1.444 723 E CB -0.256 29.447 29.700 0.005 0.000 1.291 723 E HN 0.754 nan 8.360 nan 0.000 0.435 724 Q N -0.109 119.689 119.800 -0.002 0.000 2.212 724 Q HA 0.507 4.725 4.340 -0.202 0.000 0.238 724 Q C -0.693 175.254 176.000 -0.088 0.000 0.955 724 Q CA -0.537 55.258 55.803 -0.013 0.000 0.906 724 Q CB 2.188 30.949 28.738 0.039 0.000 1.215 724 Q HN 0.070 nan 8.270 nan 0.000 0.478 725 V N 1.934 121.758 119.914 -0.150 0.000 2.483 725 V HA 0.266 4.264 4.120 -0.202 0.000 0.295 725 V C -0.759 175.094 176.094 -0.402 0.000 1.035 725 V CA -0.774 61.300 62.300 -0.377 0.000 0.896 725 V CB 1.439 32.819 31.823 -0.739 0.000 0.986 725 V HN 0.500 nan 8.190 nan 0.000 0.447 726 L N 5.162 126.165 121.223 -0.366 0.000 2.262 726 L HA 0.520 4.738 4.340 -0.202 0.000 0.288 726 L C -0.944 175.769 176.870 -0.262 0.000 1.035 726 L CA -0.231 54.480 54.840 -0.215 0.000 0.820 726 L CB 0.610 42.594 42.059 -0.125 0.000 1.204 726 L HN 0.649 nan 8.230 nan 0.000 0.424 727 W N 6.855 128.160 121.300 0.009 0.000 2.481 727 W HA 0.430 5.030 4.660 -0.100 0.000 0.320 727 W C -0.413 176.124 176.519 0.030 0.000 1.209 727 W CA -0.403 56.959 57.345 0.028 0.000 1.400 727 W CB 0.380 29.853 29.460 0.021 0.000 1.361 727 W HN 0.331 nan 8.180 nan 0.000 0.456 728 L N 4.164 125.532 121.223 0.243 0.000 2.334 728 L HA 0.418 4.637 4.340 -0.202 0.000 0.277 728 L C -0.598 176.427 176.870 0.259 0.000 1.075 728 L CA -1.189 53.749 54.840 0.163 0.000 0.804 728 L CB 0.641 42.705 42.059 0.008 0.000 1.174 728 L HN 0.303 nan 8.230 nan 0.000 0.438 729 Y N 1.696 122.029 120.300 0.056 0.000 2.406 729 Y HA 0.647 5.108 4.550 -0.148 0.000 0.340 729 Y C 0.273 176.141 175.900 -0.053 0.000 0.975 729 Y CA -0.150 57.938 58.100 -0.020 0.000 1.056 729 Y CB 1.815 40.222 38.460 -0.089 0.000 1.210 729 Y HN 0.766 nan 8.280 nan 0.000 0.448 730 G N 5.680 113.945 108.800 -0.892 0.000 2.829 730 G HA2 -0.203 3.636 3.960 -0.202 0.000 0.628 730 G HA3 -0.203 3.636 3.960 -0.202 0.000 0.628 730 G C -2.374 172.412 174.900 -0.190 0.000 1.412 730 G CA -0.549 44.105 45.100 -0.743 0.000 0.864 730 G HN 0.510 nan 8.290 nan 0.000 0.544 731 P HA 0.056 nan 4.420 nan 0.000 0.223 731 P C 1.278 178.456 177.300 -0.203 0.000 1.151 731 P CA 1.637 64.685 63.100 -0.087 0.000 0.787 731 P CB 0.047 31.698 31.700 -0.082 0.000 0.788 732 D N -2.261 118.044 120.400 -0.158 0.000 2.340 732 D HA -0.109 4.409 4.640 -0.202 0.000 0.220 732 D C -0.194 176.074 176.300 -0.053 0.000 1.039 732 D CA -0.089 53.825 54.000 -0.142 0.000 0.866 732 D CB -1.449 39.299 40.800 -0.086 0.000 0.913 732 D HN 0.312 nan 8.370 nan 0.000 0.523 733 H N 0.261 119.310 119.070 -0.035 0.000 2.680 733 H HA -0.152 4.283 4.556 -0.202 0.000 0.328 733 H C -0.521 174.794 175.328 -0.022 0.000 1.139 733 H CA -0.085 55.960 56.048 -0.005 0.000 1.124 733 H CB -1.821 27.970 29.762 0.049 0.000 1.584 733 H HN 0.362 nan 8.280 nan 0.000 0.410 734 Q N 1.228 121.086 119.800 0.097 0.000 2.313 734 Q HA 0.216 4.434 4.340 -0.202 0.000 0.266 734 Q C -0.022 176.021 176.000 0.070 0.000 0.989 734 Q CA -0.495 55.350 55.803 0.071 0.000 0.890 734 Q CB 0.830 29.624 28.738 0.093 0.000 1.200 734 Q HN 0.234 nan 8.270 nan 0.000 0.396 735 L N 2.805 124.036 121.223 0.014 0.000 2.369 735 L HA 0.062 4.281 4.340 -0.202 0.000 0.279 735 L C 1.297 178.165 176.870 -0.005 0.000 1.108 735 L CA 0.626 55.460 54.840 -0.009 0.000 0.852 735 L CB 0.773 42.789 42.059 -0.071 0.000 1.169 735 L HN 0.862 nan 8.230 nan 0.000 0.452 736 T N -0.853 113.728 114.554 0.045 0.000 3.111 736 T HA 0.321 4.549 4.350 -0.202 0.000 0.236 736 T C 0.500 175.206 174.700 0.010 0.000 0.984 736 T CA -0.168 61.940 62.100 0.015 0.000 1.195 736 T CB 0.431 69.314 68.868 0.024 0.000 0.929 736 T HN 0.355 nan 8.240 nan 0.000 0.431 737 E N 0.360 120.631 120.200 0.118 0.000 2.393 737 E HA 0.602 4.831 4.350 -0.202 0.000 0.273 737 E C -1.677 175.063 176.600 0.233 0.000 0.918 737 E CA -0.783 55.710 56.400 0.154 0.000 0.773 737 E CB 2.984 32.783 29.700 0.166 0.000 1.275 737 E HN 0.100 nan 8.360 nan 0.000 0.451 738 V N 2.211 122.233 119.914 0.180 0.000 2.275 738 V HA 0.404 4.403 4.120 -0.202 0.000 0.272 738 V C 0.941 177.154 176.094 0.199 0.000 1.028 738 V CA 0.616 63.002 62.300 0.143 0.000 0.810 738 V CB 0.156 32.037 31.823 0.096 0.000 1.043 738 V HN 0.981 nan 8.190 nan 0.000 0.453 739 G N 5.339 114.309 108.800 0.283 0.000 2.620 739 G HA2 -0.354 3.485 3.960 -0.202 0.000 0.315 739 G HA3 -0.354 3.485 3.960 -0.202 0.000 0.315 739 G C 0.808 175.927 174.900 0.366 0.000 1.179 739 G CA 0.810 46.115 45.100 0.342 0.000 0.971 739 G HN 1.254 nan 8.290 nan 0.000 0.544 740 T N -1.559 113.138 114.554 0.238 0.000 3.269 740 T HA 0.729 4.958 4.350 -0.202 0.000 0.269 740 T C 0.362 175.152 174.700 0.149 0.000 0.993 740 T CA 0.425 62.660 62.100 0.224 0.000 0.909 740 T CB -0.097 68.904 68.868 0.221 0.000 1.115 740 T HN 0.563 nan 8.240 nan 0.000 0.543 741 M N 1.329 121.010 119.600 0.134 0.000 2.591 741 M HA 0.467 4.826 4.480 -0.202 0.000 0.306 741 M C -0.591 175.764 176.300 0.092 0.000 1.190 741 M CA -0.927 54.432 55.300 0.099 0.000 0.889 741 M CB 1.962 34.613 32.600 0.085 0.000 1.728 741 M HN -0.049 nan 8.290 nan 0.000 0.458 742 N N 1.415 120.163 118.700 0.081 0.000 2.503 742 N HA 0.445 5.064 4.740 -0.202 0.000 0.267 742 N C -1.257 174.280 175.510 0.045 0.000 1.214 742 N CA -0.109 52.962 53.050 0.034 0.000 0.959 742 N CB 1.551 40.054 38.487 0.026 0.000 1.142 742 N HN 0.603 nan 8.380 nan 0.000 0.455 743 I N 1.262 121.779 120.570 -0.089 0.000 2.412 743 I HA 0.406 4.455 4.170 -0.202 0.000 0.296 743 I C -1.228 174.671 176.117 -0.362 0.000 0.987 743 I CA -0.592 60.632 61.300 -0.127 0.000 1.180 743 I CB 0.595 38.526 38.000 -0.115 0.000 1.340 743 I HN 0.261 nan 8.210 nan 0.000 0.455 744 F N 5.608 125.246 119.950 -0.519 0.000 2.551 744 F HA 0.595 5.007 4.527 -0.193 0.000 0.316 744 F C -0.614 174.788 175.800 -0.662 0.000 1.089 744 F CA -0.618 56.953 58.000 -0.714 0.000 0.915 744 F CB 2.173 40.362 39.000 -1.352 0.000 1.186 744 F HN -0.018 nan 8.300 nan 0.000 0.456 745 V N 3.068 122.779 119.914 -0.338 0.000 2.531 745 V HA 0.285 4.284 4.120 -0.202 0.000 0.301 745 V C -1.557 174.419 176.094 -0.197 0.000 1.034 745 V CA -0.975 61.094 62.300 -0.385 0.000 0.865 745 V CB 1.812 33.114 31.823 -0.868 0.000 0.995 745 V HN 0.545 nan 8.190 nan 0.000 0.424 746 Y N 7.137 127.378 120.300 -0.098 0.000 2.369 746 Y HA 0.751 5.178 4.550 -0.205 0.000 0.337 746 Y C -0.906 175.082 175.900 0.147 0.000 0.961 746 Y CA -1.516 56.608 58.100 0.040 0.000 1.186 746 Y CB 1.075 39.612 38.460 0.128 0.000 1.139 746 Y HN 0.787 nan 8.280 nan 0.000 0.494 747 W N 2.598 123.827 121.300 -0.117 0.000 2.923 747 W HA 0.616 5.161 4.660 -0.192 0.000 0.373 747 W C -1.866 174.569 176.519 -0.140 0.000 1.205 747 W CA -1.703 55.552 57.345 -0.150 0.000 1.180 747 W CB 0.220 29.674 29.460 -0.009 0.000 1.477 747 W HN 0.254 nan 8.180 nan 0.000 0.581 748 T N 2.392 116.971 114.554 0.042 0.000 2.733 748 T HA 0.217 4.446 4.350 -0.202 0.000 0.294 748 T C -0.361 174.168 174.700 -0.286 0.000 0.956 748 T CA 0.136 62.189 62.100 -0.078 0.000 0.987 748 T CB -0.103 68.719 68.868 -0.078 0.000 0.920 748 T HN 0.456 nan 8.240 nan 0.000 0.470 749 H N 2.012 120.828 119.070 -0.423 0.000 2.660 749 H HA 0.138 4.573 4.556 -0.201 0.000 0.374 749 H C 1.423 176.503 175.328 -0.414 0.000 1.291 749 H CA -0.154 55.519 56.048 -0.624 0.000 1.437 749 H CB 0.709 30.287 29.762 -0.308 0.000 1.509 749 H HN 0.702 nan 8.280 nan 0.000 0.614 750 E N 0.120 119.746 120.200 -0.958 0.000 2.209 750 E HA -0.179 4.049 4.350 -0.202 0.000 0.196 750 E C 0.856 177.192 176.600 -0.439 0.000 0.993 750 E CA 1.305 57.310 56.400 -0.657 0.000 0.819 750 E CB 0.090 29.383 29.700 -0.679 0.000 0.745 750 E HN 0.666 nan 8.360 nan 0.000 0.477 751 D N -0.679 119.460 120.400 -0.435 0.000 2.349 751 D HA -0.004 4.515 4.640 -0.202 0.000 0.224 751 D C 1.234 177.474 176.300 -0.099 0.000 1.029 751 D CA 0.762 54.651 54.000 -0.185 0.000 0.879 751 D CB 0.155 40.905 40.800 -0.083 0.000 0.906 751 D HN 0.196 nan 8.370 nan 0.000 0.528 752 G N -0.564 108.167 108.800 -0.115 0.000 2.143 752 G HA2 -0.226 3.613 3.960 -0.202 0.000 0.249 752 G HA3 -0.226 3.613 3.960 -0.202 0.000 0.249 752 G C 0.005 174.896 174.900 -0.014 0.000 0.981 752 G CA 0.239 45.300 45.100 -0.065 0.000 0.665 752 G HN 0.389 nan 8.290 nan 0.000 0.528 753 V N 1.259 121.186 119.914 0.021 0.000 2.483 753 V HA 0.637 4.636 4.120 -0.202 0.000 0.295 753 V C 0.722 176.874 176.094 0.097 0.000 1.035 753 V CA -1.006 61.339 62.300 0.075 0.000 0.896 753 V CB 1.654 33.543 31.823 0.110 0.000 0.986 753 V HN 0.273 nan 8.190 nan 0.000 0.447 754 L N 5.536 126.825 121.223 0.110 0.000 2.418 754 L HA 0.395 4.614 4.340 -0.202 0.000 0.274 754 L C 0.412 177.422 176.870 0.234 0.000 1.135 754 L CA 0.800 55.705 54.840 0.108 0.000 0.870 754 L CB -0.121 41.996 42.059 0.097 0.000 1.154 754 L HN 0.905 nan 8.230 nan 0.000 0.462 755 E N 2.835 123.191 120.200 0.260 0.000 2.413 755 E HA 0.676 4.905 4.350 -0.202 0.000 0.277 755 E C -1.539 175.316 176.600 0.426 0.000 0.958 755 E CA -1.133 55.495 56.400 0.381 0.000 0.779 755 E CB 1.848 31.749 29.700 0.335 0.000 1.278 755 E HN 0.228 nan 8.360 nan 0.000 0.456 756 L N 2.217 123.701 121.223 0.436 0.000 2.298 756 L HA 0.601 4.820 4.340 -0.202 0.000 0.284 756 L C -1.474 175.565 176.870 0.282 0.000 1.013 756 L CA -0.785 54.293 54.840 0.395 0.000 0.824 756 L CB 1.508 43.870 42.059 0.506 0.000 1.221 756 L HN 0.561 nan 8.230 nan 0.000 0.418 757 V N 4.848 124.822 119.914 0.100 0.000 2.680 757 V HA 0.807 4.805 4.120 -0.202 0.000 0.309 757 V C -0.670 175.256 176.094 -0.280 0.000 1.052 757 V CA 0.013 62.284 62.300 -0.049 0.000 0.908 757 V CB 2.338 34.146 31.823 -0.026 0.000 1.001 757 V HN 0.926 nan 8.190 nan 0.000 0.431 758 T N 6.577 120.912 114.554 -0.365 0.000 2.916 758 T HA 0.607 4.835 4.350 -0.202 0.000 0.305 758 T C -3.030 171.453 174.700 -0.362 0.000 1.119 758 T CA -1.478 60.252 62.100 -0.618 0.000 1.008 758 T CB 2.239 70.373 68.868 -1.223 0.000 1.129 758 T HN 0.547 nan 8.240 nan 0.000 0.480 759 P HA 0.222 nan 4.420 nan 0.000 0.266 759 P C -2.418 174.775 177.300 -0.178 0.000 1.195 759 P CA -0.832 62.150 63.100 -0.196 0.000 0.768 759 P CB 0.087 31.685 31.700 -0.170 0.000 0.838 760 P HA 0.122 nan 4.420 nan 0.000 0.276 760 P C -0.517 176.712 177.300 -0.117 0.000 1.261 760 P CA -0.106 62.929 63.100 -0.107 0.000 0.800 760 P CB 0.722 32.379 31.700 -0.073 0.000 1.066 761 L N 2.131 123.287 121.223 -0.111 0.000 2.399 761 L HA 0.147 4.366 4.340 -0.202 0.000 0.257 761 L C 1.152 177.953 176.870 -0.115 0.000 1.236 761 L CA -0.145 54.620 54.840 -0.126 0.000 1.144 761 L CB -1.120 40.864 42.059 -0.126 0.000 1.379 761 L HN 0.384 nan 8.230 nan 0.000 0.414 762 N N 0.326 118.956 118.700 -0.118 0.000 2.280 762 N HA 0.127 4.746 4.740 -0.202 0.000 0.192 762 N C 1.073 176.512 175.510 -0.118 0.000 1.109 762 N CA 0.508 53.499 53.050 -0.099 0.000 0.855 762 N CB 1.000 39.441 38.487 -0.077 0.000 0.974 762 N HN 0.483 nan 8.380 nan 0.000 0.482 763 G N -1.008 107.696 108.800 -0.160 0.000 2.380 763 G HA2 -0.244 3.595 3.960 -0.202 0.000 0.197 763 G HA3 -0.244 3.595 3.960 -0.202 0.000 0.197 763 G C 0.524 175.293 174.900 -0.218 0.000 1.001 763 G CA 0.137 45.136 45.100 -0.170 0.000 0.668 763 G HN 0.181 nan 8.290 nan 0.000 0.483 764 V N 2.176 121.923 119.914 -0.279 0.000 3.650 764 V HA 0.377 4.376 4.120 -0.202 0.000 0.271 764 V C 0.789 176.723 176.094 -0.267 0.000 1.281 764 V CA 0.403 62.491 62.300 -0.354 0.000 1.120 764 V CB 0.166 31.619 31.823 -0.617 0.000 0.856 764 V HN 0.376 nan 8.190 nan 0.000 0.443 765 I N 1.485 121.921 120.570 -0.223 0.000 2.377 765 I HA 0.337 4.385 4.170 -0.202 0.000 0.293 765 I C -0.284 175.723 176.117 -0.183 0.000 0.987 765 I CA -0.783 60.406 61.300 -0.185 0.000 1.185 765 I CB 1.632 39.531 38.000 -0.169 0.000 1.341 765 I HN 0.001 nan 8.210 nan 0.000 0.455 766 L N 8.897 130.030 121.223 -0.148 0.000 2.313 766 L HA 0.347 4.566 4.340 -0.202 0.000 0.282 766 L C -1.992 174.807 176.870 -0.120 0.000 1.092 766 L CA -1.402 53.358 54.840 -0.134 0.000 0.831 766 L CB 1.073 43.090 42.059 -0.071 0.000 1.159 766 L HN 0.315 nan 8.230 nan 0.000 0.442 767 P HA 0.086 nan 4.420 nan 0.000 0.256 767 P C 0.250 177.502 177.300 -0.081 0.000 1.688 767 P CA -0.191 62.840 63.100 -0.115 0.000 1.162 767 P CB -0.074 31.545 31.700 -0.135 0.000 1.870 768 G N 1.940 110.709 108.800 -0.052 0.000 2.491 768 G HA2 0.152 3.991 3.960 -0.202 0.000 0.238 768 G HA3 0.152 3.991 3.960 -0.202 0.000 0.238 768 G C 1.179 176.063 174.900 -0.026 0.000 1.277 768 G CA -0.560 44.528 45.100 -0.021 0.000 0.851 768 G HN 0.196 nan 8.290 nan 0.000 0.573 769 V N 2.382 122.285 119.914 -0.019 0.000 2.453 769 V HA -0.136 3.863 4.120 -0.202 0.000 0.247 769 V C 2.879 178.964 176.094 -0.015 0.000 1.048 769 V CA 1.289 63.563 62.300 -0.044 0.000 1.049 769 V CB -0.404 31.408 31.823 -0.019 0.000 0.672 769 V HN 0.530 nan 8.190 nan 0.000 0.457 770 V N 0.260 120.201 119.914 0.046 0.000 2.453 770 V HA -0.212 3.787 4.120 -0.202 0.000 0.247 770 V C 2.561 178.633 176.094 -0.036 0.000 1.048 770 V CA 2.155 64.462 62.300 0.013 0.000 1.049 770 V CB -0.819 30.994 31.823 -0.018 0.000 0.672 770 V HN 0.504 nan 8.190 nan 0.000 0.457 771 R N 0.202 120.734 120.500 0.055 0.000 2.096 771 R HA -0.288 3.931 4.340 -0.202 0.000 0.240 771 R C 2.391 178.764 176.300 0.123 0.000 1.139 771 R CA 2.373 58.594 56.100 0.202 0.000 0.952 771 R CB -0.266 30.118 30.300 0.140 0.000 0.854 771 R HN 0.478 nan 8.270 nan 0.000 0.436 772 Q N 0.239 120.036 119.800 -0.004 0.000 2.119 772 Q HA -0.045 4.174 4.340 -0.202 0.000 0.201 772 Q C 1.934 177.875 176.000 -0.099 0.000 0.972 772 Q CA 2.252 58.025 55.803 -0.049 0.000 0.847 772 Q CB -0.032 28.647 28.738 -0.098 0.000 0.903 772 Q HN 0.313 nan 8.270 nan 0.000 0.433 773 S N -0.043 115.530 115.700 -0.212 0.000 2.383 773 S HA -0.057 4.292 4.470 -0.202 0.000 0.227 773 S C 1.753 176.275 174.600 -0.129 0.000 1.026 773 S CA 1.093 59.089 58.200 -0.340 0.000 0.981 773 S CB -0.256 62.679 63.200 -0.442 0.000 0.818 773 S HN 0.384 nan 8.310 nan 0.000 0.472 774 L N 0.890 121.962 121.223 -0.251 0.000 2.093 774 L HA -0.046 4.173 4.340 -0.202 0.000 0.208 774 L C 2.204 178.998 176.870 -0.127 0.000 1.085 774 L CA 0.936 55.466 54.840 -0.516 0.000 0.755 774 L CB -0.607 40.852 42.059 -0.999 0.000 0.904 774 L HN 0.289 nan 8.230 nan 0.000 0.435 775 L N -0.469 120.786 121.223 0.054 0.000 2.056 775 L HA -0.196 4.022 4.340 -0.202 0.000 0.207 775 L C 2.257 179.170 176.870 0.072 0.000 1.078 775 L CA 1.039 55.962 54.840 0.138 0.000 0.749 775 L CB -0.545 41.593 42.059 0.132 0.000 0.901 775 L HN 0.252 nan 8.230 nan 0.000 0.433 776 D N -0.357 120.087 120.400 0.073 0.000 2.117 776 D HA -0.220 4.299 4.640 -0.202 0.000 0.197 776 D C 2.175 178.495 176.300 0.033 0.000 0.987 776 D CA 1.288 55.358 54.000 0.118 0.000 0.829 776 D CB -0.074 40.908 40.800 0.304 0.000 0.961 776 D HN 0.241 nan 8.370 nan 0.000 0.460 777 M N 0.346 119.941 119.600 -0.007 0.000 2.132 777 M HA -0.118 4.240 4.480 -0.202 0.000 0.263 777 M C 2.016 177.786 176.300 -0.882 0.000 1.065 777 M CA 1.436 56.532 55.300 -0.340 0.000 1.122 777 M CB 0.087 32.571 32.600 -0.193 0.000 1.365 777 M HN 0.002 nan 8.290 nan 0.000 0.411 778 A N -0.621 121.906 122.820 -0.489 0.000 1.969 778 A HA -0.222 3.977 4.320 -0.202 0.000 0.218 778 A C 1.924 179.366 177.584 -0.236 0.000 1.169 778 A CA 1.647 53.462 52.037 -0.370 0.000 0.635 778 A CB -0.712 18.413 19.000 0.209 0.000 0.810 778 A HN 0.674 nan 8.150 nan 0.000 0.445 779 Q N -0.894 118.832 119.800 -0.123 0.000 2.123 779 Q HA -0.110 4.109 4.340 -0.202 0.000 0.199 779 Q C 1.871 177.839 176.000 -0.053 0.000 0.966 779 Q CA 1.704 57.478 55.803 -0.048 0.000 0.845 779 Q CB -0.103 28.638 28.738 0.005 0.000 0.907 779 Q HN 0.621 nan 8.270 nan 0.000 0.439 780 T N -0.182 114.310 114.554 -0.103 0.000 2.867 780 T HA -0.132 4.096 4.350 -0.202 0.000 0.268 780 T C 0.904 175.651 174.700 0.079 0.000 1.057 780 T CA 0.949 63.026 62.100 -0.039 0.000 1.136 780 T CB -0.175 68.652 68.868 -0.068 0.000 0.874 780 T HN 0.427 nan 8.240 nan 0.000 0.466 781 W N 0.922 122.188 121.300 -0.057 0.000 2.409 781 W HA 0.283 4.823 4.660 -0.200 0.000 0.299 781 W C 2.059 178.496 176.519 -0.136 0.000 1.203 781 W CA 0.601 57.881 57.345 -0.108 0.000 1.298 781 W CB -1.314 28.039 29.460 -0.178 0.000 1.127 781 W HN 0.422 nan 8.180 nan 0.000 0.528 782 G N 0.734 109.565 108.800 0.052 0.000 2.249 782 G HA2 -0.352 3.486 3.960 -0.202 0.000 0.273 782 G HA3 -0.352 3.486 3.960 -0.202 0.000 0.273 782 G C 0.815 175.693 174.900 -0.037 0.000 1.036 782 G CA 0.736 45.830 45.100 -0.011 0.000 0.824 782 G HN 0.409 nan 8.290 nan 0.000 0.504 783 E N -1.461 118.648 120.200 -0.152 0.000 2.276 783 E HA 0.326 4.554 4.350 -0.202 0.000 0.193 783 E C 0.787 177.433 176.600 0.076 0.000 0.983 783 E CA 0.847 57.206 56.400 -0.069 0.000 0.861 783 E CB 0.215 29.883 29.700 -0.053 0.000 0.817 783 E HN 0.820 nan 8.360 nan 0.000 0.485 784 F N -1.827 118.254 119.950 0.219 0.000 2.662 784 F HA 0.466 4.871 4.527 -0.204 0.000 0.312 784 F C -0.536 175.390 175.800 0.210 0.000 1.113 784 F CA -1.647 56.488 58.000 0.225 0.000 0.951 784 F CB 0.839 40.027 39.000 0.314 0.000 1.344 784 F HN -0.423 nan 8.300 nan 0.000 0.462 785 R N 1.510 122.286 120.500 0.460 0.000 2.489 785 R HA 0.516 4.734 4.340 -0.202 0.000 0.287 785 R C -1.577 174.971 176.300 0.414 0.000 1.053 785 R CA -0.188 56.109 56.100 0.327 0.000 1.036 785 R CB 0.784 31.234 30.300 0.250 0.000 0.966 785 R HN 0.678 nan 8.270 nan 0.000 0.432 786 V N 5.940 126.030 119.914 0.292 0.000 2.357 786 V HA 0.411 4.410 4.120 -0.202 0.000 0.284 786 V C -0.356 175.847 176.094 0.181 0.000 1.018 786 V CA -0.588 61.885 62.300 0.289 0.000 0.841 786 V CB 1.389 33.355 31.823 0.238 0.000 0.991 786 V HN 0.564 nan 8.190 nan 0.000 0.437 787 V N 4.324 124.331 119.914 0.156 0.000 3.007 787 V HA 0.583 4.582 4.120 -0.202 0.000 0.311 787 V C -0.857 175.251 176.094 0.023 0.000 1.120 787 V CA -0.429 61.920 62.300 0.081 0.000 0.980 787 V CB 2.727 34.592 31.823 0.070 0.000 1.033 787 V HN 0.970 nan 8.190 nan 0.000 0.429 788 E N 5.135 125.331 120.200 -0.007 0.000 2.073 788 E HA 0.576 4.804 4.350 -0.202 0.000 0.269 788 E C -0.658 175.916 176.600 -0.044 0.000 0.917 788 E CA -0.426 55.940 56.400 -0.056 0.000 0.757 788 E CB 1.587 31.252 29.700 -0.059 0.000 1.111 788 E HN 0.466 nan 8.360 nan 0.000 0.410 789 R N 1.547 122.014 120.500 -0.056 0.000 2.643 789 R HA 0.228 4.447 4.340 -0.202 0.000 0.269 789 R C -0.789 175.490 176.300 -0.034 0.000 1.037 789 R CA -0.569 55.515 56.100 -0.027 0.000 0.894 789 R CB 1.696 31.994 30.300 -0.002 0.000 1.238 789 R HN 0.586 nan 8.270 nan 0.000 0.459 790 T N 1.272 115.819 114.554 -0.010 0.000 2.940 790 T HA 0.327 4.555 4.350 -0.202 0.000 0.309 790 T C 0.546 175.262 174.700 0.028 0.000 1.056 790 T CA -0.168 61.930 62.100 -0.004 0.000 1.137 790 T CB 0.240 69.115 68.868 0.013 0.000 0.976 790 T HN 0.358 nan 8.240 nan 0.000 0.547 791 I N 2.946 123.519 120.570 0.004 0.000 2.433 791 I HA 0.438 4.487 4.170 -0.202 0.000 0.292 791 I C 0.714 176.851 176.117 0.034 0.000 1.001 791 I CA -0.872 60.447 61.300 0.032 0.000 1.119 791 I CB 2.218 40.155 38.000 -0.106 0.000 1.289 791 I HN 0.922 nan 8.210 nan 0.000 0.438 792 T N 2.169 116.772 114.554 0.082 0.000 2.942 792 T HA 0.390 4.619 4.350 -0.202 0.000 0.289 792 T C 0.940 175.662 174.700 0.035 0.000 1.044 792 T CA -0.908 61.223 62.100 0.051 0.000 1.023 792 T CB 1.739 70.638 68.868 0.052 0.000 1.123 792 T HN 0.344 nan 8.240 nan 0.000 0.512 793 M N 0.531 120.120 119.600 -0.018 0.000 2.213 793 M HA 0.012 4.370 4.480 -0.202 0.000 0.263 793 M C 2.007 178.303 176.300 -0.006 0.000 1.062 793 M CA 1.402 56.632 55.300 -0.116 0.000 1.105 793 M CB -1.146 31.241 32.600 -0.355 0.000 1.385 793 M HN 0.636 nan 8.290 nan 0.000 0.417 794 K N 0.273 120.700 120.400 0.046 0.000 2.057 794 K HA -0.130 4.069 4.320 -0.202 0.000 0.207 794 K C 1.980 178.631 176.600 0.084 0.000 1.049 794 K CA 1.240 57.567 56.287 0.068 0.000 0.931 794 K CB -0.357 32.171 32.500 0.046 0.000 0.714 794 K HN 0.544 nan 8.250 nan 0.000 0.440 795 Q N 0.358 120.229 119.800 0.119 0.000 2.079 795 Q HA -0.027 4.192 4.340 -0.202 0.000 0.200 795 Q C 2.226 178.394 176.000 0.280 0.000 0.974 795 Q CA 0.697 56.611 55.803 0.184 0.000 0.840 795 Q CB -0.017 28.902 28.738 0.302 0.000 0.898 795 Q HN 0.228 nan 8.270 nan 0.000 0.430 796 L N 0.580 121.965 121.223 0.270 0.000 2.056 796 L HA -0.182 4.037 4.340 -0.202 0.000 0.207 796 L C 2.192 179.166 176.870 0.173 0.000 1.078 796 L CA 1.117 56.112 54.840 0.258 0.000 0.749 796 L CB -0.207 41.900 42.059 0.081 0.000 0.901 796 L HN 0.333 nan 8.230 nan 0.000 0.433 797 L N -0.598 120.693 121.223 0.114 0.000 2.083 797 L HA -0.253 3.965 4.340 -0.202 0.000 0.209 797 L C 2.812 179.738 176.870 0.094 0.000 1.083 797 L CA 1.206 56.108 54.840 0.104 0.000 0.752 797 L CB -0.438 41.688 42.059 0.111 0.000 0.899 797 L HN 0.282 nan 8.230 nan 0.000 0.433 798 R N -0.021 120.528 120.500 0.082 0.000 2.073 798 R HA -0.133 4.086 4.340 -0.202 0.000 0.229 798 R C 2.280 178.603 176.300 0.037 0.000 1.120 798 R CA 1.274 57.399 56.100 0.043 0.000 0.967 798 R CB -0.169 30.138 30.300 0.011 0.000 0.862 798 R HN 0.328 nan 8.270 nan 0.000 0.436 799 A N 0.966 123.831 122.820 0.074 0.000 1.969 799 A HA -0.087 4.112 4.320 -0.202 0.000 0.218 799 A C 2.143 179.794 177.584 0.113 0.000 1.169 799 A CA 0.924 53.011 52.037 0.085 0.000 0.635 799 A CB -0.375 18.762 19.000 0.229 0.000 0.810 799 A HN 0.317 nan 8.150 nan 0.000 0.445 800 L N -0.171 121.129 121.223 0.129 0.000 2.027 800 L HA -0.197 4.021 4.340 -0.202 0.000 0.206 800 L C 2.711 179.628 176.870 0.079 0.000 1.074 800 L CA 1.763 56.670 54.840 0.111 0.000 0.745 800 L CB -0.566 41.562 42.059 0.115 0.000 0.898 800 L HN 0.703 nan 8.230 nan 0.000 0.433 801 E N -0.042 120.197 120.200 0.065 0.000 2.347 801 E HA -0.200 4.029 4.350 -0.202 0.000 0.196 801 E C 1.347 177.965 176.600 0.029 0.000 1.008 801 E CA 0.868 57.296 56.400 0.046 0.000 0.852 801 E CB -0.111 29.615 29.700 0.043 0.000 0.783 801 E HN 0.543 nan 8.360 nan 0.000 0.505 802 E N 0.297 120.511 120.200 0.023 0.000 2.474 802 E HA 0.103 4.332 4.350 -0.202 0.000 0.195 802 E C 0.689 177.293 176.600 0.008 0.000 1.039 802 E CA 0.182 56.584 56.400 0.003 0.000 0.881 802 E CB 0.537 30.225 29.700 -0.020 0.000 0.970 802 E HN 0.465 nan 8.360 nan 0.000 0.486 803 G N 2.211 111.028 108.800 0.029 0.000 2.225 803 G HA2 -0.361 3.478 3.960 -0.202 0.000 0.267 803 G HA3 -0.361 3.478 3.960 -0.202 0.000 0.267 803 G C 0.793 175.712 174.900 0.032 0.000 1.024 803 G CA 0.536 45.656 45.100 0.034 0.000 0.784 803 G HN 0.265 nan 8.290 nan 0.000 0.507 804 R N -1.090 119.434 120.500 0.040 0.000 2.276 804 R HA 0.202 4.421 4.340 -0.202 0.000 0.196 804 R C 1.018 177.389 176.300 0.119 0.000 0.961 804 R CA 0.404 56.525 56.100 0.035 0.000 1.024 804 R CB 0.456 30.736 30.300 -0.034 0.000 0.940 804 R HN 0.360 nan 8.270 nan 0.000 0.480 805 V N 1.467 121.484 119.914 0.170 0.000 2.530 805 V HA 0.100 4.099 4.120 -0.202 0.000 0.282 805 V C 1.054 177.219 176.094 0.119 0.000 1.048 805 V CA 0.168 62.597 62.300 0.214 0.000 0.997 805 V CB 1.515 33.466 31.823 0.213 0.000 0.987 805 V HN 0.222 nan 8.190 nan 0.000 0.477 806 R N 2.195 122.751 120.500 0.094 0.000 2.098 806 R HA 0.331 4.550 4.340 -0.202 0.000 0.203 806 R C -0.001 176.399 176.300 0.167 0.000 1.166 806 R CA 0.286 56.425 56.100 0.065 0.000 1.090 806 R CB 0.486 30.722 30.300 -0.106 0.000 0.992 806 R HN 0.734 nan 8.270 nan 0.000 0.477 807 E N 0.067 120.425 120.200 0.264 0.000 2.331 807 E HA 0.395 4.624 4.350 -0.202 0.000 0.275 807 E C -1.719 175.091 176.600 0.349 0.000 0.895 807 E CA -0.584 56.010 56.400 0.322 0.000 0.753 807 E CB 3.433 33.365 29.700 0.387 0.000 1.216 807 E HN -0.189 nan 8.360 nan 0.000 0.434 808 V N 3.367 123.474 119.914 0.321 0.000 2.638 808 V HA 0.636 4.634 4.120 -0.202 0.000 0.306 808 V C -1.122 175.206 176.094 0.389 0.000 1.052 808 V CA -0.758 61.679 62.300 0.229 0.000 0.885 808 V CB 0.769 32.638 31.823 0.078 0.000 0.999 808 V HN 0.624 nan 8.190 nan 0.000 0.424 809 F N 1.738 121.757 119.950 0.115 0.000 2.686 809 F HA 0.960 5.372 4.527 -0.191 0.000 0.311 809 F C 0.112 176.003 175.800 0.152 0.000 1.128 809 F CA -1.082 56.992 58.000 0.123 0.000 0.946 809 F CB 1.373 40.436 39.000 0.106 0.000 1.336 809 F HN 0.622 nan 8.300 nan 0.000 0.457 810 G N 0.064 109.059 108.800 0.325 0.000 2.434 810 G HA2 0.578 4.417 3.960 -0.202 0.000 0.330 810 G HA3 0.578 4.417 3.960 -0.202 0.000 0.330 810 G C -1.410 173.637 174.900 0.245 0.000 1.155 810 G CA -0.539 44.688 45.100 0.212 0.000 0.917 810 G HN 1.193 nan 8.290 nan 0.000 0.493 811 S N -0.310 115.501 115.700 0.185 0.000 2.547 811 S HA 0.932 5.280 4.470 -0.202 0.000 0.281 811 S C 0.022 174.666 174.600 0.072 0.000 1.118 811 S CA 0.259 58.533 58.200 0.123 0.000 0.947 811 S CB 1.910 65.185 63.200 0.125 0.000 1.053 811 S HN 2.350 nan 8.310 nan 0.000 0.482 812 G N 1.106 109.918 108.800 0.020 0.000 2.332 812 G HA2 0.201 4.040 3.960 -0.202 0.000 0.265 812 G HA3 0.201 4.040 3.960 -0.202 0.000 0.265 812 G C 0.082 174.988 174.900 0.010 0.000 1.329 812 G CA -0.001 45.115 45.100 0.027 0.000 0.949 812 G HN 1.504 nan 8.290 nan 0.000 0.476 813 T N 0.324 114.911 114.554 0.055 0.000 3.391 813 T HA 0.184 4.412 4.350 -0.202 0.000 0.273 813 T C 1.350 176.105 174.700 0.092 0.000 1.251 813 T CA 2.868 65.037 62.100 0.114 0.000 1.794 813 T CB -1.112 67.821 68.868 0.108 0.000 0.724 813 T HN 2.431 nan 8.240 nan 0.000 0.626 814 A N -1.597 121.256 122.820 0.054 0.000 3.490 814 A HA -0.003 4.196 4.320 -0.202 0.000 0.214 814 A C 1.404 178.887 177.584 -0.168 0.000 1.462 814 A CA 0.266 52.337 52.037 0.056 0.000 1.228 814 A CB -1.152 17.785 19.000 -0.104 0.000 0.793 814 A HN 0.566 nan 8.150 nan 0.000 0.404 815 C N -0.486 118.524 119.300 -0.483 0.000 2.865 815 C HA 0.347 4.686 4.460 -0.202 0.000 0.280 815 C C 1.839 176.688 174.990 -0.235 0.000 1.255 815 C CA 1.762 60.322 59.018 -0.764 0.000 1.705 815 C CB -0.137 26.928 27.740 -1.126 0.000 2.080 815 C HN 0.651 nan 8.230 nan 0.000 0.591 816 Q N -0.127 119.602 119.800 -0.119 0.000 2.359 816 Q HA -0.256 3.962 4.340 -0.202 0.000 0.183 816 Q C 0.281 176.259 176.000 -0.036 0.000 2.894 816 Q CA 2.640 58.403 55.803 -0.066 0.000 0.213 816 Q CB -2.062 26.650 28.738 -0.042 0.000 0.241 816 Q HN 1.039 nan 8.270 nan 0.000 0.390 817 V N -2.388 117.542 119.914 0.028 0.000 2.525 817 V HA 0.723 4.721 4.120 -0.202 0.000 0.299 817 V C -0.444 175.755 176.094 0.176 0.000 1.034 817 V CA -0.887 61.462 62.300 0.081 0.000 0.863 817 V CB 2.142 33.937 31.823 -0.047 0.000 0.999 817 V HN 0.487 nan 8.190 nan 0.000 0.423 818 C N 6.882 126.318 119.300 0.227 0.000 2.316 818 C HA 0.687 5.026 4.460 -0.202 0.000 0.324 818 C C -2.395 172.775 174.990 0.299 0.000 1.226 818 C CA -1.041 58.157 59.018 0.301 0.000 1.450 818 C CB 1.562 29.418 27.740 0.193 0.000 2.123 818 C HN 0.817 nan 8.230 nan 0.000 0.454 819 P HA 0.238 nan 4.420 nan 0.000 0.271 819 P C -0.945 176.500 177.300 0.241 0.000 1.218 819 P CA -0.005 63.221 63.100 0.210 0.000 0.780 819 P CB 0.582 32.339 31.700 0.095 0.000 0.901 820 V N 3.760 123.812 119.914 0.230 0.000 2.448 820 V HA 0.202 4.201 4.120 -0.202 0.000 0.295 820 V C 1.106 177.319 176.094 0.197 0.000 1.025 820 V CA -0.196 62.218 62.300 0.191 0.000 0.859 820 V CB 1.096 32.993 31.823 0.124 0.000 0.988 820 V HN 0.770 nan 8.190 nan 0.000 0.431 821 H N 4.060 123.174 119.070 0.073 0.000 2.750 821 H HA 0.389 4.824 4.556 -0.201 0.000 0.263 821 H C 0.524 175.872 175.328 0.034 0.000 0.964 821 H CA -0.341 55.746 56.048 0.064 0.000 1.205 821 H CB 0.975 30.776 29.762 0.064 0.000 1.454 821 H HN 0.520 nan 8.280 nan 0.000 0.503 822 R N 0.397 120.630 120.500 -0.445 0.000 2.643 822 R HA 0.555 4.774 4.340 -0.202 0.000 0.269 822 R C -1.960 174.193 176.300 -0.244 0.000 1.037 822 R CA -0.611 55.253 56.100 -0.393 0.000 0.894 822 R CB 2.114 32.060 30.300 -0.590 0.000 1.238 822 R HN 0.116 nan 8.270 nan 0.000 0.459 823 I N 4.282 124.756 120.570 -0.161 0.000 2.478 823 I HA 0.263 4.312 4.170 -0.202 0.000 0.287 823 I C -0.999 175.087 176.117 -0.051 0.000 1.042 823 I CA -0.969 60.275 61.300 -0.093 0.000 1.067 823 I CB 2.069 40.029 38.000 -0.066 0.000 1.233 823 I HN 0.416 nan 8.210 nan 0.000 0.431 824 L N 8.405 129.609 121.223 -0.033 0.000 2.268 824 L HA 0.371 4.590 4.340 -0.202 0.000 0.289 824 L C -1.384 175.547 176.870 0.102 0.000 1.064 824 L CA 0.049 54.893 54.840 0.008 0.000 0.824 824 L CB 0.079 42.124 42.059 -0.023 0.000 1.202 824 L HN 0.494 nan 8.230 nan 0.000 0.433 825 Y N 4.820 125.098 120.300 -0.036 0.000 2.391 825 Y HA 0.336 4.766 4.550 -0.199 0.000 0.341 825 Y C 0.421 176.321 175.900 0.001 0.000 0.965 825 Y CA -1.002 57.087 58.100 -0.018 0.000 1.067 825 Y CB 1.037 39.496 38.460 -0.001 0.000 1.199 825 Y HN 0.650 nan 8.280 nan 0.000 0.450 826 K N 5.884 126.058 120.400 -0.377 0.000 3.077 826 K HA -0.295 3.904 4.320 -0.202 0.000 0.264 826 K C -0.445 176.070 176.600 -0.143 0.000 1.008 826 K CA 1.310 57.391 56.287 -0.344 0.000 0.740 826 K CB -1.100 31.097 32.500 -0.504 0.000 1.273 826 K HN 1.041 nan 8.250 nan 0.000 0.477 827 D N -2.259 118.095 120.400 -0.076 0.000 3.046 827 D HA -0.209 4.309 4.640 -0.202 0.000 0.210 827 D C -0.071 176.220 176.300 -0.015 0.000 1.124 827 D CA 1.453 55.433 54.000 -0.034 0.000 0.986 827 D CB -0.343 40.438 40.800 -0.032 0.000 1.118 827 D HN 0.510 nan 8.370 nan 0.000 0.416 828 R N 0.346 120.842 120.500 -0.006 0.000 2.637 828 R HA 0.367 4.585 4.340 -0.202 0.000 0.291 828 R C -0.032 176.288 176.300 0.032 0.000 0.963 828 R CA -0.713 55.400 56.100 0.021 0.000 0.901 828 R CB 1.127 31.446 30.300 0.032 0.000 1.160 828 R HN -0.091 nan 8.270 nan 0.000 0.457 829 N N 2.500 121.212 118.700 0.020 0.000 2.488 829 N HA 0.199 4.818 4.740 -0.202 0.000 0.274 829 N C -0.845 174.651 175.510 -0.023 0.000 1.111 829 N CA 0.077 53.094 53.050 -0.054 0.000 0.974 829 N CB 0.936 39.346 38.487 -0.127 0.000 1.089 829 N HN 0.335 nan 8.380 nan 0.000 0.465 830 L N 3.420 124.600 121.223 -0.072 0.000 2.316 830 L HA 0.276 4.495 4.340 -0.202 0.000 0.280 830 L C -0.420 176.406 176.870 -0.074 0.000 1.006 830 L CA -0.785 54.063 54.840 0.013 0.000 0.836 830 L CB 0.619 42.705 42.059 0.046 0.000 1.221 830 L HN 0.389 nan 8.230 nan 0.000 0.418 831 H N 3.900 122.993 119.070 0.039 0.000 2.800 831 H HA 0.284 4.720 4.556 -0.200 0.000 0.291 831 H C -0.081 175.281 175.328 0.058 0.000 1.076 831 H CA -0.227 55.848 56.048 0.046 0.000 1.452 831 H CB 0.657 30.454 29.762 0.058 0.000 1.461 831 H HN 0.282 nan 8.280 nan 0.000 0.488 832 I N 5.909 126.556 120.570 0.130 0.000 2.315 832 I HA 0.128 4.177 4.170 -0.202 0.000 0.291 832 I C -1.635 174.573 176.117 0.152 0.000 1.006 832 I CA -3.015 58.359 61.300 0.123 0.000 1.265 832 I CB 1.252 39.304 38.000 0.087 0.000 1.387 832 I HN 0.461 nan 8.210 nan 0.000 0.475 833 P HA -0.054 nan 4.420 nan 0.000 0.249 833 P C 0.008 177.379 177.300 0.117 0.000 1.227 833 P CA 0.775 63.947 63.100 0.120 0.000 0.753 833 P CB -0.179 31.581 31.700 0.101 0.000 0.966 834 T N 0.008 114.644 114.554 0.137 0.000 2.779 834 T HA 0.281 4.510 4.350 -0.202 0.000 0.296 834 T C 0.823 175.584 174.700 0.101 0.000 0.938 834 T CA 0.203 62.381 62.100 0.130 0.000 1.119 834 T CB 0.657 69.621 68.868 0.161 0.000 0.891 834 T HN -0.060 nan 8.240 nan 0.000 0.526 835 M N 0.707 120.342 119.600 0.060 0.000 3.118 835 M HA -0.140 4.218 4.480 -0.202 0.000 0.239 835 M C 1.527 177.840 176.300 0.020 0.000 0.510 835 M CA 1.610 56.923 55.300 0.022 0.000 0.915 835 M CB -1.050 31.556 32.600 0.011 0.000 3.243 835 M HN 0.729 nan 8.290 nan 0.000 0.311 836 E N -0.390 119.833 120.200 0.039 0.000 2.347 836 E HA 0.027 4.256 4.350 -0.202 0.000 0.196 836 E C 0.614 177.232 176.600 0.030 0.000 1.008 836 E CA 1.210 57.629 56.400 0.031 0.000 0.852 836 E CB -0.260 29.464 29.700 0.039 0.000 0.783 836 E HN 0.621 nan 8.360 nan 0.000 0.505 837 N N 0.485 119.210 118.700 0.042 0.000 2.295 837 N HA 0.112 4.731 4.740 -0.202 0.000 0.221 837 N C 0.502 176.033 175.510 0.035 0.000 1.129 837 N CA 0.750 53.828 53.050 0.046 0.000 0.836 837 N CB 1.402 39.932 38.487 0.072 0.000 1.040 837 N HN 0.462 nan 8.380 nan 0.000 0.494 838 G N 1.436 110.244 108.800 0.012 0.000 2.163 838 G HA2 -0.179 3.659 3.960 -0.202 0.000 0.207 838 G HA3 -0.179 3.659 3.960 -0.202 0.000 0.207 838 G C -2.369 172.513 174.900 -0.030 0.000 2.263 838 G CA -0.606 44.488 45.100 -0.010 0.000 1.616 838 G HN 0.248 nan 8.290 nan 0.000 0.521 839 P HA 0.314 nan 4.420 nan 0.000 0.277 839 P C 0.554 177.811 177.300 -0.071 0.000 1.354 839 P CA 0.295 63.374 63.100 -0.036 0.000 0.891 839 P CB 1.435 33.104 31.700 -0.051 0.000 1.058 840 E N 2.092 122.268 120.200 -0.040 0.000 2.048 840 E HA -0.242 3.986 4.350 -0.202 0.000 0.202 840 E C 1.459 177.962 176.600 -0.161 0.000 1.021 840 E CA 1.281 57.640 56.400 -0.069 0.000 0.825 840 E CB -0.126 29.567 29.700 -0.012 0.000 0.756 840 E HN 0.268 nan 8.360 nan 0.000 0.454 841 L N 0.844 121.926 121.223 -0.235 0.000 2.046 841 L HA -0.130 4.089 4.340 -0.202 0.000 0.208 841 L C 2.174 178.757 176.870 -0.479 0.000 1.077 841 L CA 1.464 56.021 54.840 -0.472 0.000 0.747 841 L CB -0.328 41.258 42.059 -0.789 0.000 0.896 841 L HN 0.266 nan 8.230 nan 0.000 0.432 842 I N -1.177 119.142 120.570 -0.417 0.000 2.226 842 I HA -0.327 3.722 4.170 -0.202 0.000 0.245 842 I C 2.313 178.331 176.117 -0.166 0.000 1.100 842 I CA 1.286 62.353 61.300 -0.388 0.000 1.374 842 I CB -0.285 37.466 38.000 -0.415 0.000 1.057 842 I HN 0.237 nan 8.210 nan 0.000 0.413 843 L N 0.091 121.226 121.223 -0.148 0.000 2.141 843 L HA -0.187 4.031 4.340 -0.202 0.000 0.209 843 L C 2.721 179.561 176.870 -0.050 0.000 1.094 843 L CA 1.138 55.926 54.840 -0.087 0.000 0.763 843 L CB -0.487 41.519 42.059 -0.088 0.000 0.908 843 L HN 0.220 nan 8.230 nan 0.000 0.437 844 R N -0.177 120.268 120.500 -0.091 0.000 2.073 844 R HA -0.111 4.107 4.340 -0.202 0.000 0.229 844 R C 2.338 178.720 176.300 0.136 0.000 1.120 844 R CA 1.229 57.292 56.100 -0.062 0.000 0.967 844 R CB -0.185 29.981 30.300 -0.223 0.000 0.862 844 R HN 0.210 nan 8.270 nan 0.000 0.436 845 F N 0.702 120.697 119.950 0.076 0.000 2.146 845 F HA -0.202 4.205 4.527 -0.199 0.000 0.298 845 F C 2.885 178.700 175.800 0.024 0.000 1.096 845 F CA 0.822 58.870 58.000 0.079 0.000 1.275 845 F CB -0.075 38.888 39.000 -0.063 0.000 1.008 845 F HN 0.199 nan 8.300 nan 0.000 0.480 846 Q N 1.132 121.041 119.800 0.183 0.000 2.084 846 Q HA -0.258 3.960 4.340 -0.202 0.000 0.202 846 Q C 2.195 178.251 176.000 0.094 0.000 0.978 846 Q CA 1.603 57.466 55.803 0.099 0.000 0.844 846 Q CB -0.159 28.613 28.738 0.058 0.000 0.898 846 Q HN 0.360 nan 8.270 nan 0.000 0.426 847 K N -0.044 120.408 120.400 0.088 0.000 2.026 847 K HA -0.161 4.037 4.320 -0.202 0.000 0.208 847 K C 1.983 178.646 176.600 0.104 0.000 1.048 847 K CA 1.226 57.558 56.287 0.074 0.000 0.929 847 K CB 0.081 32.608 32.500 0.044 0.000 0.713 847 K HN 0.077 nan 8.250 nan 0.000 0.439 848 E N 0.882 121.178 120.200 0.159 0.000 2.051 848 E HA -0.168 4.060 4.350 -0.202 0.000 0.192 848 E C 2.102 178.792 176.600 0.149 0.000 0.991 848 E CA 1.056 57.574 56.400 0.196 0.000 0.799 848 E CB -0.147 29.754 29.700 0.334 0.000 0.748 848 E HN 0.345 nan 8.360 nan 0.000 0.449 849 L N 0.488 121.778 121.223 0.111 0.000 2.093 849 L HA -0.156 4.063 4.340 -0.202 0.000 0.208 849 L C 2.665 179.487 176.870 -0.079 0.000 1.085 849 L CA 1.121 55.948 54.840 -0.022 0.000 0.755 849 L CB -0.284 41.701 42.059 -0.123 0.000 0.904 849 L HN 0.056 nan 8.230 nan 0.000 0.435 850 K N 0.304 120.717 120.400 0.022 0.000 2.057 850 K HA -0.197 4.002 4.320 -0.202 0.000 0.207 850 K C 1.956 178.654 176.600 0.162 0.000 1.049 850 K CA 1.468 57.827 56.287 0.120 0.000 0.931 850 K CB 0.081 32.656 32.500 0.125 0.000 0.714 850 K HN 0.312 nan 8.250 nan 0.000 0.440 851 E N 0.185 120.450 120.200 0.108 0.000 2.106 851 E HA -0.150 4.079 4.350 -0.202 0.000 0.192 851 E C 1.991 178.653 176.600 0.104 0.000 0.984 851 E CA 1.076 57.542 56.400 0.111 0.000 0.806 851 E CB 0.018 29.776 29.700 0.096 0.000 0.750 851 E HN 0.328 nan 8.360 nan 0.000 0.458 852 I N 0.965 121.586 120.570 0.084 0.000 2.193 852 I HA -0.269 3.779 4.170 -0.202 0.000 0.240 852 I C 2.401 178.533 176.117 0.025 0.000 1.084 852 I CA 1.141 62.506 61.300 0.108 0.000 1.365 852 I CB -0.151 37.950 38.000 0.168 0.000 1.064 852 I HN 0.058 nan 8.210 nan 0.000 0.410 853 Q N -0.195 119.485 119.800 -0.201 0.000 2.124 853 Q HA -0.200 4.019 4.340 -0.202 0.000 0.202 853 Q C 1.414 177.062 176.000 -0.588 0.000 0.977 853 Q CA 1.682 57.100 55.803 -0.642 0.000 0.850 853 Q CB -0.087 27.726 28.738 -1.541 0.000 0.901 853 Q HN 0.554 nan 8.270 nan 0.000 0.429 854 Y N -1.034 119.182 120.300 -0.140 0.000 2.461 854 Y HA 0.240 4.668 4.550 -0.202 0.000 0.277 854 Y C 1.335 177.261 175.900 0.042 0.000 1.182 854 Y CA 0.279 58.380 58.100 0.002 0.000 1.276 854 Y CB 0.663 39.134 38.460 0.017 0.000 1.087 854 Y HN 0.189 nan 8.280 nan 0.000 0.519 855 G N 0.182 109.056 108.800 0.124 0.000 2.155 855 G HA2 -0.298 3.541 3.960 -0.202 0.000 0.257 855 G HA3 -0.298 3.541 3.960 -0.202 0.000 0.257 855 G C 0.925 175.892 174.900 0.111 0.000 0.983 855 G CA 0.588 45.759 45.100 0.118 0.000 0.676 855 G HN 0.330 nan 8.290 nan 0.000 0.528 856 I N -0.118 120.523 120.570 0.118 0.000 2.546 856 I HA 0.080 4.128 4.170 -0.202 0.000 0.255 856 I C 1.582 177.747 176.117 0.080 0.000 1.163 856 I CA 1.308 62.663 61.300 0.091 0.000 1.457 856 I CB -0.355 37.697 38.000 0.086 0.000 1.092 856 I HN 0.431 nan 8.210 nan 0.000 0.434 857 R N 1.043 121.599 120.500 0.095 0.000 2.513 857 R HA 0.586 4.805 4.340 -0.202 0.000 0.301 857 R C -0.713 175.655 176.300 0.113 0.000 0.968 857 R CA -0.447 55.709 56.100 0.094 0.000 0.872 857 R CB 1.800 32.164 30.300 0.107 0.000 1.177 857 R HN 0.026 nan 8.270 nan 0.000 0.444 858 A N 3.731 126.602 122.820 0.086 0.000 2.388 858 A HA 0.322 4.521 4.320 -0.202 0.000 0.257 858 A C -0.851 176.793 177.584 0.100 0.000 1.095 858 A CA 0.072 52.162 52.037 0.089 0.000 0.791 858 A CB 0.435 19.462 19.000 0.045 0.000 1.029 858 A HN 0.818 nan 8.150 nan 0.000 0.489 859 H N 0.645 119.738 119.070 0.038 0.000 3.085 859 H HA 0.138 4.573 4.556 -0.201 0.000 0.356 859 H C 0.533 175.896 175.328 0.058 0.000 1.178 859 H CA 0.187 56.227 56.048 -0.013 0.000 1.214 859 H CB 1.658 31.400 29.762 -0.033 0.000 1.881 859 H HN 0.911 nan 8.280 nan 0.000 0.538 860 E N 1.752 121.993 120.200 0.069 0.000 2.409 860 E HA -0.113 4.115 4.350 -0.202 0.000 0.198 860 E C 0.589 177.464 176.600 0.458 0.000 1.024 860 E CA 0.554 57.064 56.400 0.182 0.000 0.861 860 E CB 0.103 29.805 29.700 0.003 0.000 0.788 860 E HN 0.412 nan 8.360 nan 0.000 0.521 861 W N 0.963 122.518 121.300 0.425 0.000 2.519 861 W HA 0.131 4.673 4.660 -0.195 0.000 0.266 861 W C 0.519 177.198 176.519 0.268 0.000 1.253 861 W CA 0.030 57.512 57.345 0.229 0.000 1.274 861 W CB -0.181 29.235 29.460 -0.075 0.000 1.114 861 W HN 0.112 nan 8.180 nan 0.000 0.596 862 M N 0.032 119.947 119.600 0.525 0.000 2.188 862 M HA 0.161 4.519 4.480 -0.202 0.000 0.357 862 M C -0.819 175.740 176.300 0.432 0.000 1.204 862 M CA -1.121 54.421 55.300 0.403 0.000 1.095 862 M CB 0.101 32.888 32.600 0.312 0.000 1.604 862 M HN -0.195 nan 8.290 nan 0.000 0.464 863 F N 6.817 126.836 119.950 0.115 0.000 2.402 863 F HA 0.615 5.022 4.527 -0.201 0.000 0.355 863 F C -2.238 173.586 175.800 0.040 0.000 1.123 863 F CA -2.280 55.743 58.000 0.038 0.000 1.021 863 F CB 1.300 40.095 39.000 -0.342 0.000 1.160 863 F HN 0.341 nan 8.300 nan 0.000 0.451 864 P HA 0.205 nan 4.420 nan 0.000 0.279 864 P C -0.681 176.306 177.300 -0.522 0.000 1.239 864 P CA -0.102 62.791 63.100 -0.345 0.000 0.789 864 P CB 2.078 33.651 31.700 -0.213 0.000 0.933 865 V N 0.000 119.775 119.914 -0.231 0.000 2.409 865 V HA 0.000 3.999 4.120 -0.202 0.000 0.244 865 V CA 0.000 62.205 62.300 -0.158 0.000 1.235 865 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 865 V HN 0.000 nan 8.190 nan 0.000 0.556