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 1qay_1_B DATA FIRST_RESID 504 DATA SEQUENCE DSRLPAFRNL SPAARLDHIG QLLGLSHDDV SLLANAGALP MDIANGMIEN DATA SEQUENCE VIGTFELPYA VASNFQINGR DVLVPLVVEE PSIVAAASYM AKLARANGGF DATA SEQUENCE TTSSSAPLMH AQVQIVGIQD PLNARLSLLR RKDEIIELAN RKDQLLNSLG DATA SEQUENCE GGCRDIEVHT FADTPRGPML VAHLIVDVRD AMGANTVNTM AEAVAPLMEA DATA SEQUENCE ITGGQVRLRI LSNLADLRLA RAQVRITPQQ LETAEFSGEA VIEGILDAYA DATA SEQUENCE FAAVDPYRAA THNKGIMNGI DPLIVATGND WRAVEAGAHA YACRSGHYGS DATA SEQUENCE LTTWEKDNNG HLVGTLEMPM PVGLVGGATK THPLAQLSLR ILGVKTAQAL DATA SEQUENCE AEIAVAVGLA QNLGAMRALA TEGI 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 504 D HA 0.000 nan 4.640 nan 0.000 0.175 504 D C 0.000 176.282 176.300 -0.030 0.000 2.045 504 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 504 D CB 0.000 40.805 40.800 0.008 0.000 0.688 505 S N 2.715 118.401 115.700 -0.023 0.000 2.470 505 S HA 0.091 4.561 4.470 -0.000 0.000 0.225 505 S C 0.922 175.482 174.600 -0.067 0.000 1.006 505 S CA -0.068 58.105 58.200 -0.045 0.000 0.934 505 S CB -0.081 63.123 63.200 0.007 0.000 0.778 505 S HN 0.437 nan 8.310 nan 0.000 0.517 506 R N 1.254 121.735 120.500 -0.032 0.000 2.484 506 R HA 0.337 4.677 4.340 -0.000 0.000 0.293 506 R C -0.813 175.471 176.300 -0.028 0.000 1.023 506 R CA 0.305 56.394 56.100 -0.018 0.000 1.037 506 R CB 0.123 30.430 30.300 0.011 0.000 0.951 506 R HN 0.362 nan 8.270 nan 0.000 0.418 507 L N 5.794 126.999 121.223 -0.031 0.000 2.433 507 L HA 0.334 4.674 4.340 -0.000 0.000 0.256 507 L C -2.233 174.732 176.870 0.159 0.000 1.063 507 L CA -2.277 52.574 54.840 0.018 0.000 0.922 507 L CB 1.596 43.472 42.059 -0.305 0.000 1.238 507 L HN 0.331 nan 8.230 nan 0.000 0.466 508 P HA 0.040 nan 4.420 nan 0.000 0.264 508 P C 0.665 178.065 177.300 0.168 0.000 1.193 508 P CA 0.230 63.411 63.100 0.134 0.000 0.763 508 P CB 0.943 32.703 31.700 0.100 0.000 0.810 509 A N 2.513 125.411 122.820 0.131 0.000 2.798 509 A HA -0.280 4.040 4.320 -0.000 0.000 0.282 509 A C 1.159 178.837 177.584 0.156 0.000 1.464 509 A CA 0.983 53.086 52.037 0.109 0.000 0.844 509 A CB -2.723 16.315 19.000 0.062 0.000 1.006 509 A HN 0.538 nan 8.150 nan 0.000 0.577 510 F N 0.932 120.921 119.950 0.064 0.000 2.146 510 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 510 F C 2.340 178.172 175.800 0.054 0.000 1.096 510 F CA 2.210 60.259 58.000 0.081 0.000 1.275 510 F CB -0.201 38.849 39.000 0.083 0.000 1.008 510 F HN 0.593 nan 8.300 nan 0.000 0.480 511 R N -0.131 120.454 120.500 0.142 0.000 2.189 511 R HA -0.098 4.242 4.340 -0.000 0.000 0.223 511 R C 1.415 177.699 176.300 -0.027 0.000 1.092 511 R CA 1.719 57.845 56.100 0.043 0.000 0.989 511 R CB -0.828 29.515 30.300 0.072 0.000 0.876 511 R HN 0.273 nan 8.270 nan 0.000 0.457 512 N N 0.396 119.085 118.700 -0.018 0.000 2.415 512 N HA 0.019 4.759 4.740 -0.000 0.000 0.176 512 N C 0.027 175.499 175.510 -0.063 0.000 1.042 512 N CA 0.124 53.155 53.050 -0.031 0.000 0.902 512 N CB 0.102 38.584 38.487 -0.008 0.000 0.986 512 N HN 0.081 nan 8.380 nan 0.000 0.447 513 L N 1.970 123.129 121.223 -0.106 0.000 2.483 513 L HA 0.005 4.345 4.340 -0.000 0.000 0.275 513 L C 0.995 177.766 176.870 -0.166 0.000 1.220 513 L CA 0.083 54.838 54.840 -0.142 0.000 0.833 513 L CB 0.453 42.383 42.059 -0.214 0.000 1.102 513 L HN 0.096 nan 8.230 nan 0.000 0.490 514 S N 2.666 118.295 115.700 -0.119 0.000 2.603 514 S HA 0.324 4.794 4.470 -0.000 0.000 0.268 514 S C -1.878 172.647 174.600 -0.125 0.000 1.317 514 S CA -0.987 57.154 58.200 -0.099 0.000 1.012 514 S CB 0.559 63.723 63.200 -0.060 0.000 0.926 514 S HN 0.514 nan 8.310 nan 0.000 0.539 515 P HA -0.154 nan 4.420 nan 0.000 0.216 515 P C 1.630 178.898 177.300 -0.053 0.000 1.157 515 P CA 2.198 65.251 63.100 -0.078 0.000 0.880 515 P CB -0.247 31.429 31.700 -0.040 0.000 0.791 516 A N -0.394 122.405 122.820 -0.035 0.000 1.933 516 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 516 A C 2.312 179.894 177.584 -0.005 0.000 1.175 516 A CA 2.078 54.108 52.037 -0.013 0.000 0.628 516 A CB -1.597 17.397 19.000 -0.011 0.000 0.814 516 A HN 0.198 nan 8.150 nan 0.000 0.444 517 A N -0.092 122.711 122.820 -0.028 0.000 1.902 517 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 517 A C 2.255 179.850 177.584 0.018 0.000 1.181 517 A CA 1.523 53.550 52.037 -0.016 0.000 0.623 517 A CB -0.427 18.543 19.000 -0.050 0.000 0.818 517 A HN 0.571 nan 8.150 nan 0.000 0.443 518 R N -1.222 119.231 120.500 -0.078 0.000 2.066 518 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 518 R C 2.087 178.492 176.300 0.175 0.000 1.131 518 R CA 1.329 57.374 56.100 -0.092 0.000 0.955 518 R CB -0.599 29.390 30.300 -0.518 0.000 0.851 518 R HN 0.456 nan 8.270 nan 0.000 0.432 519 L N 1.506 122.786 121.223 0.096 0.000 2.131 519 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 519 L C 1.524 178.464 176.870 0.116 0.000 1.092 519 L CA 1.931 56.836 54.840 0.109 0.000 0.759 519 L CB -0.470 41.622 42.059 0.054 0.000 0.903 519 L HN 0.081 nan 8.230 nan 0.000 0.435 520 D N -2.294 118.176 120.400 0.116 0.000 2.137 520 D HA -0.229 4.411 4.640 -0.000 0.000 0.202 520 D C 2.178 178.592 176.300 0.190 0.000 0.970 520 D CA 0.860 54.931 54.000 0.118 0.000 0.837 520 D CB -0.016 40.834 40.800 0.082 0.000 0.981 520 D HN 0.486 nan 8.370 nan 0.000 0.475 521 H N 0.449 119.587 119.070 0.113 0.000 2.321 521 H HA -0.045 4.511 4.556 -0.000 0.000 0.300 521 H C 1.924 177.336 175.328 0.141 0.000 1.087 521 H CA 1.210 57.344 56.048 0.143 0.000 1.319 521 H CB -0.370 29.530 29.762 0.230 0.000 1.379 521 H HN 0.158 nan 8.280 nan 0.000 0.501 522 I N 0.277 120.947 120.570 0.166 0.000 2.361 522 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 522 I C 2.625 178.775 176.117 0.054 0.000 1.133 522 I CA 1.180 62.502 61.300 0.037 0.000 1.413 522 I CB -1.630 36.437 38.000 0.110 0.000 1.073 522 I HN 0.376 nan 8.210 nan 0.000 0.424 523 G N 1.585 110.441 108.800 0.094 0.000 2.484 523 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.215 523 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.215 523 G C 1.431 176.373 174.900 0.070 0.000 1.219 523 G CA 0.799 45.944 45.100 0.074 0.000 0.791 523 G HN 0.611 nan 8.290 nan 0.000 0.550 524 Q N -0.064 119.793 119.800 0.095 0.000 2.378 524 Q HA 0.234 4.574 4.340 -0.000 0.000 0.205 524 Q C 2.370 178.418 176.000 0.079 0.000 0.954 524 Q CA 0.422 56.276 55.803 0.085 0.000 0.901 524 Q CB -0.235 28.558 28.738 0.092 0.000 0.981 524 Q HN 0.482 nan 8.270 nan 0.000 0.483 525 L N 0.454 121.724 121.223 0.078 0.000 2.005 525 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 525 L C 2.045 178.924 176.870 0.015 0.000 1.072 525 L CA 1.109 55.972 54.840 0.038 0.000 0.744 525 L CB 0.018 42.048 42.059 -0.049 0.000 0.895 525 L HN 0.294 nan 8.230 nan 0.000 0.433 526 L N -0.572 120.656 121.223 0.008 0.000 2.492 526 L HA 0.144 4.484 4.340 -0.000 0.000 0.223 526 L C 1.268 178.147 176.870 0.016 0.000 1.132 526 L CA 0.552 55.395 54.840 0.005 0.000 0.850 526 L CB -0.422 41.637 42.059 0.001 0.000 0.966 526 L HN 0.520 nan 8.230 nan 0.000 0.454 527 G N 1.059 109.875 108.800 0.027 0.000 2.225 527 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.264 527 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.264 527 G C 0.130 175.046 174.900 0.027 0.000 1.060 527 G CA -0.268 44.850 45.100 0.030 0.000 0.833 527 G HN 0.205 nan 8.290 nan 0.000 0.498 528 L N 1.237 122.476 121.223 0.026 0.000 2.456 528 L HA 0.368 4.708 4.340 -0.000 0.000 0.272 528 L C 1.624 178.507 176.870 0.021 0.000 1.189 528 L CA 0.207 55.057 54.840 0.016 0.000 0.846 528 L CB 0.802 42.869 42.059 0.014 0.000 1.111 528 L HN 0.547 nan 8.230 nan 0.000 0.475 529 S N 1.180 116.878 115.700 -0.004 0.000 2.608 529 S HA 0.024 4.494 4.470 -0.000 0.000 0.261 529 S C 1.317 175.898 174.600 -0.030 0.000 1.314 529 S CA -0.381 57.816 58.200 -0.006 0.000 0.992 529 S CB 0.662 63.816 63.200 -0.078 0.000 0.935 529 S HN 0.791 nan 8.310 nan 0.000 0.564 530 H N 0.300 119.375 119.070 0.009 0.000 2.421 530 H HA -0.087 4.469 4.556 -0.000 0.000 0.298 530 H C 0.840 176.170 175.328 0.002 0.000 1.087 530 H CA 1.569 57.621 56.048 0.006 0.000 1.330 530 H CB -0.904 28.862 29.762 0.006 0.000 1.388 530 H HN 0.653 nan 8.280 nan 0.000 0.526 531 D N 1.225 121.133 120.400 -0.821 0.000 2.221 531 D HA -0.121 4.519 4.640 -0.000 0.000 0.204 531 D C 1.463 177.644 176.300 -0.197 0.000 0.982 531 D CA 1.134 54.845 54.000 -0.482 0.000 0.857 531 D CB -0.012 40.513 40.800 -0.457 0.000 0.934 531 D HN 0.525 nan 8.370 nan 0.000 0.475 532 D N 0.042 120.352 120.400 -0.150 0.000 2.149 532 D HA -0.050 4.590 4.640 -0.000 0.000 0.206 532 D C 2.386 178.652 176.300 -0.058 0.000 0.967 532 D CA 0.304 54.256 54.000 -0.081 0.000 0.848 532 D CB -0.203 40.563 40.800 -0.056 0.000 0.998 532 D HN 0.053 nan 8.370 nan 0.000 0.474 533 V N 1.416 121.311 119.914 -0.033 0.000 2.469 533 V HA -0.195 3.925 4.120 -0.000 0.000 0.251 533 V C 2.438 178.524 176.094 -0.013 0.000 1.064 533 V CA 1.492 63.787 62.300 -0.008 0.000 1.066 533 V CB -0.507 31.333 31.823 0.029 0.000 0.667 533 V HN 0.109 nan 8.190 nan 0.000 0.461 534 S N -0.059 115.634 115.700 -0.011 0.000 2.402 534 S HA -0.026 4.444 4.470 -0.000 0.000 0.229 534 S C 1.843 176.428 174.600 -0.025 0.000 1.021 534 S CA 1.139 59.337 58.200 -0.003 0.000 0.974 534 S CB -0.275 62.935 63.200 0.016 0.000 0.800 534 S HN 0.508 nan 8.310 nan 0.000 0.484 535 L N 0.565 121.761 121.223 -0.045 0.000 2.201 535 L HA -0.028 4.312 4.340 -0.000 0.000 0.212 535 L C 1.952 178.774 176.870 -0.081 0.000 1.105 535 L CA 0.986 55.794 54.840 -0.053 0.000 0.775 535 L CB -0.364 41.660 42.059 -0.058 0.000 0.913 535 L HN 0.307 nan 8.230 nan 0.000 0.440 536 L N -1.360 119.805 121.223 -0.098 0.000 2.357 536 L HA 0.086 4.426 4.340 -0.000 0.000 0.211 536 L C 2.753 179.584 176.870 -0.065 0.000 1.075 536 L CA 0.493 55.257 54.840 -0.127 0.000 0.830 536 L CB -0.400 41.565 42.059 -0.156 0.000 0.996 536 L HN 0.125 nan 8.230 nan 0.000 0.467 537 A N 0.251 123.049 122.820 -0.037 0.000 1.858 537 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 537 A C 1.011 178.585 177.584 -0.016 0.000 1.190 537 A CA 1.105 53.132 52.037 -0.017 0.000 0.617 537 A CB -0.398 18.601 19.000 -0.002 0.000 0.827 537 A HN 0.396 nan 8.150 nan 0.000 0.443 538 N N -0.573 118.117 118.700 -0.017 0.000 2.466 538 N HA 0.517 5.257 4.740 -0.000 0.000 0.294 538 N C -0.447 175.053 175.510 -0.017 0.000 1.129 538 N CA 0.169 53.211 53.050 -0.013 0.000 0.931 538 N CB 1.557 40.040 38.487 -0.007 0.000 1.193 538 N HN 0.329 nan 8.380 nan 0.000 0.500 539 A N -0.173 122.639 122.820 -0.015 0.000 2.340 539 A HA 0.579 4.899 4.320 -0.000 0.000 0.268 539 A C 1.053 178.631 177.584 -0.010 0.000 1.100 539 A CA 0.347 52.376 52.037 -0.013 0.000 0.803 539 A CB -0.052 18.939 19.000 -0.015 0.000 1.043 539 A HN 0.905 nan 8.150 nan 0.000 0.488 540 G N -0.382 108.415 108.800 -0.006 0.000 2.167 540 G HA2 0.158 4.118 3.960 -0.000 0.000 0.194 540 G HA3 0.158 4.118 3.960 -0.000 0.000 0.194 540 G C 0.799 175.692 174.900 -0.012 0.000 1.027 540 G CA 0.614 45.710 45.100 -0.008 0.000 0.717 540 G HN 1.878 nan 8.290 nan 0.000 0.501 541 A N -0.979 121.839 122.820 -0.002 0.000 2.070 541 A HA 0.402 4.722 4.320 -0.000 0.000 0.220 541 A C 1.368 178.934 177.584 -0.030 0.000 1.159 541 A CA 1.646 53.682 52.037 -0.000 0.000 0.656 541 A CB 0.077 19.095 19.000 0.029 0.000 0.800 541 A HN 1.404 nan 8.150 nan 0.000 0.453 542 L N 2.208 123.390 121.223 -0.069 0.000 2.272 542 L HA 0.383 4.723 4.340 -0.000 0.000 0.284 542 L C -2.277 174.534 176.870 -0.098 0.000 1.045 542 L CA -2.405 52.330 54.840 -0.174 0.000 0.842 542 L CB 0.891 42.757 42.059 -0.321 0.000 1.224 542 L HN 0.028 nan 8.230 nan 0.000 0.430 543 P HA -0.006 nan 4.420 nan 0.000 0.266 543 P C 0.724 177.999 177.300 -0.043 0.000 1.195 543 P CA -0.357 62.715 63.100 -0.046 0.000 0.768 543 P CB 0.776 32.454 31.700 -0.037 0.000 0.838 544 M N 1.716 121.300 119.600 -0.026 0.000 2.358 544 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 544 M C 1.569 177.859 176.300 -0.017 0.000 1.064 544 M CA 1.590 56.880 55.300 -0.017 0.000 1.093 544 M CB -1.207 31.388 32.600 -0.008 0.000 1.401 544 M HN 0.504 nan 8.290 nan 0.000 0.440 545 D N -0.754 119.635 120.400 -0.018 0.000 2.224 545 D HA -0.128 4.512 4.640 -0.000 0.000 0.205 545 D C 1.910 178.199 176.300 -0.019 0.000 0.965 545 D CA 0.960 54.951 54.000 -0.015 0.000 0.852 545 D CB -0.262 40.530 40.800 -0.013 0.000 0.947 545 D HN 0.384 nan 8.370 nan 0.000 0.494 546 I N 1.034 121.586 120.570 -0.031 0.000 2.585 546 I HA -0.051 4.119 4.170 -0.000 0.000 0.254 546 I C 2.753 178.846 176.117 -0.039 0.000 1.129 546 I CA 0.604 61.882 61.300 -0.038 0.000 1.455 546 I CB -0.103 37.862 38.000 -0.057 0.000 1.111 546 I HN -0.034 nan 8.210 nan 0.000 0.433 547 A N 0.851 123.645 122.820 -0.044 0.000 1.972 547 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 547 A C 1.927 179.506 177.584 -0.008 0.000 1.169 547 A CA 1.985 54.004 52.037 -0.030 0.000 0.635 547 A CB -0.690 18.296 19.000 -0.024 0.000 0.810 547 A HN 0.431 nan 8.150 nan 0.000 0.446 548 N N -0.272 118.423 118.700 -0.008 0.000 2.461 548 N HA 0.045 4.785 4.740 -0.000 0.000 0.188 548 N C 1.333 176.841 175.510 -0.003 0.000 1.134 548 N CA 1.081 54.129 53.050 -0.002 0.000 0.878 548 N CB -0.166 38.319 38.487 -0.002 0.000 0.972 548 N HN 0.303 nan 8.380 nan 0.000 0.456 549 G N -0.868 107.928 108.800 -0.007 0.000 2.833 549 G HA2 0.070 4.030 3.960 -0.000 0.000 0.210 549 G HA3 0.070 4.030 3.960 -0.000 0.000 0.210 549 G C 1.332 176.230 174.900 -0.003 0.000 1.139 549 G CA -0.015 45.082 45.100 -0.005 0.000 0.771 549 G HN 0.229 nan 8.290 nan 0.000 0.535 550 M N 0.191 119.791 119.600 -0.000 0.000 2.171 550 M HA 0.268 4.748 4.480 -0.000 0.000 0.260 550 M C 0.593 176.895 176.300 0.003 0.000 1.087 550 M CA 0.986 56.290 55.300 0.005 0.000 1.154 550 M CB 0.009 32.618 32.600 0.016 0.000 1.331 550 M HN -0.059 nan 8.290 nan 0.000 0.431 551 I N -0.018 120.556 120.570 0.007 0.000 3.076 551 I HA 0.302 4.472 4.170 -0.000 0.000 0.313 551 I C -0.364 175.754 176.117 0.002 0.000 1.053 551 I CA -0.714 60.588 61.300 0.004 0.000 1.048 551 I CB 1.104 39.112 38.000 0.012 0.000 1.264 551 I HN 0.071 nan 8.210 nan 0.000 0.498 552 E N 1.380 121.580 120.200 -0.001 0.000 2.214 552 E HA 0.382 4.732 4.350 -0.000 0.000 0.274 552 E C -0.643 175.959 176.600 0.003 0.000 0.977 552 E CA -0.282 56.118 56.400 -0.001 0.000 0.827 552 E CB 0.389 30.086 29.700 -0.004 0.000 1.130 552 E HN 0.456 nan 8.360 nan 0.000 0.394 553 N N -0.369 118.333 118.700 0.004 0.000 2.780 553 N HA -0.146 4.594 4.740 -0.000 0.000 0.248 553 N C -1.201 174.316 175.510 0.013 0.000 1.102 553 N CA 0.422 53.476 53.050 0.007 0.000 0.697 553 N CB -1.582 36.908 38.487 0.006 0.000 1.028 553 N HN 0.187 nan 8.380 nan 0.000 0.554 554 V N 1.400 121.323 119.914 0.014 0.000 2.572 554 V HA 0.121 4.241 4.120 -0.000 0.000 0.291 554 V C 1.910 178.016 176.094 0.021 0.000 1.039 554 V CA 0.452 62.764 62.300 0.020 0.000 1.055 554 V CB 0.766 32.599 31.823 0.017 0.000 0.969 554 V HN 0.426 nan 8.190 nan 0.000 0.482 555 I N 1.273 121.860 120.570 0.029 0.000 4.327 555 I HA 0.727 4.897 4.170 -0.000 0.000 0.331 555 I C 0.671 176.807 176.117 0.032 0.000 1.348 555 I CA 0.413 61.729 61.300 0.027 0.000 1.152 555 I CB 0.738 38.755 38.000 0.029 0.000 1.151 555 I HN 0.695 nan 8.210 nan 0.000 0.410 556 G N 1.403 110.227 108.800 0.041 0.000 2.356 556 G HA2 0.411 4.371 3.960 -0.000 0.000 0.281 556 G HA3 0.411 4.371 3.960 -0.000 0.000 0.281 556 G C -1.119 173.819 174.900 0.063 0.000 1.246 556 G CA 0.165 45.291 45.100 0.044 0.000 0.889 556 G HN 0.283 nan 8.290 nan 0.000 0.486 557 T N -2.248 112.350 114.554 0.073 0.000 2.909 557 T HA 0.706 5.056 4.350 -0.000 0.000 0.299 557 T C -1.493 173.299 174.700 0.153 0.000 1.073 557 T CA -0.560 61.605 62.100 0.108 0.000 0.999 557 T CB 2.283 71.193 68.868 0.071 0.000 1.098 557 T HN 1.007 nan 8.240 nan 0.000 0.477 558 F N 2.193 122.170 119.950 0.045 0.000 2.458 558 F HA 0.549 5.076 4.527 -0.000 0.000 0.336 558 F C 0.060 175.892 175.800 0.053 0.000 1.114 558 F CA -0.642 57.385 58.000 0.044 0.000 0.987 558 F CB 1.316 40.345 39.000 0.049 0.000 1.130 558 F HN 0.834 nan 8.300 nan 0.000 0.458 559 E N 6.370 126.460 120.200 -0.183 0.000 2.238 559 E HA 0.626 4.976 4.350 -0.000 0.000 0.267 559 E C -1.843 174.727 176.600 -0.050 0.000 0.887 559 E CA -0.887 55.496 56.400 -0.028 0.000 0.769 559 E CB 2.831 32.503 29.700 -0.046 0.000 1.187 559 E HN 0.629 nan 8.360 nan 0.000 0.416 560 L N 1.818 123.094 121.223 0.088 0.000 2.333 560 L HA 0.500 4.840 4.340 -0.000 0.000 0.263 560 L C -2.306 174.610 176.870 0.077 0.000 1.014 560 L CA -2.407 52.486 54.840 0.088 0.000 0.820 560 L CB 2.021 44.156 42.059 0.127 0.000 1.352 560 L HN 0.487 nan 8.230 nan 0.000 0.421 561 P HA -0.019 nan 4.420 nan 0.000 0.266 561 P C -1.619 175.749 177.300 0.114 0.000 1.195 561 P CA 0.250 63.393 63.100 0.072 0.000 0.768 561 P CB 0.124 31.848 31.700 0.040 0.000 0.838 562 Y N 2.382 122.685 120.300 0.005 0.000 2.575 562 Y HA 0.572 5.122 4.550 -0.000 0.000 0.326 562 Y C -0.279 175.634 175.900 0.021 0.000 0.979 562 Y CA -0.666 57.437 58.100 0.005 0.000 1.286 562 Y CB 0.372 38.834 38.460 0.003 0.000 1.093 562 Y HN 0.486 nan 8.280 nan 0.000 0.501 563 A N 3.934 126.721 122.820 -0.055 0.000 2.261 563 A HA 0.866 5.186 4.320 -0.000 0.000 0.323 563 A C -1.420 176.128 177.584 -0.059 0.000 1.107 563 A CA -0.718 51.331 52.037 0.020 0.000 0.883 563 A CB 1.331 20.345 19.000 0.023 0.000 1.251 563 A HN 0.472 nan 8.150 nan 0.000 0.502 564 V N 0.553 120.508 119.914 0.069 0.000 2.524 564 V HA 0.561 4.681 4.120 -0.000 0.000 0.297 564 V C 0.407 176.513 176.094 0.020 0.000 1.035 564 V CA -0.333 61.978 62.300 0.018 0.000 0.867 564 V CB 1.083 32.946 31.823 0.067 0.000 1.004 564 V HN 1.276 nan 8.190 nan 0.000 0.426 565 A N 4.295 127.109 122.820 -0.011 0.000 2.351 565 A HA 0.816 5.136 4.320 -0.000 0.000 0.257 565 A C 0.558 178.180 177.584 0.063 0.000 1.087 565 A CA 0.207 52.289 52.037 0.075 0.000 0.798 565 A CB 0.624 19.710 19.000 0.142 0.000 1.033 565 A HN 1.127 nan 8.150 nan 0.000 0.488 566 S N 0.638 116.389 115.700 0.086 0.000 2.751 566 S HA 0.622 5.092 4.470 -0.000 0.000 0.310 566 S C 0.442 175.083 174.600 0.068 0.000 1.128 566 S CA -0.277 57.930 58.200 0.011 0.000 0.931 566 S CB 1.234 64.364 63.200 -0.116 0.000 1.177 566 S HN 0.860 nan 8.310 nan 0.000 0.530 567 N N -1.326 117.384 118.700 0.017 0.000 2.951 567 N HA -0.179 4.561 4.740 -0.000 0.000 0.218 567 N C -0.640 174.875 175.510 0.009 0.000 0.858 567 N CA 1.272 54.319 53.050 -0.006 0.000 1.050 567 N CB -1.599 36.863 38.487 -0.041 0.000 1.012 567 N HN 0.649 nan 8.380 nan 0.000 0.611 568 F N 2.004 121.966 119.950 0.021 0.000 2.612 568 F HA 0.020 4.547 4.527 -0.000 0.000 0.389 568 F C 1.251 177.078 175.800 0.045 0.000 1.055 568 F CA 0.995 59.009 58.000 0.023 0.000 1.232 568 F CB 0.356 39.297 39.000 -0.100 0.000 1.044 568 F HN 0.012 nan 8.300 nan 0.000 0.560 569 Q N 4.996 124.975 119.800 0.298 0.000 2.294 569 Q HA 0.384 4.724 4.340 -0.000 0.000 0.264 569 Q C -1.635 174.527 176.000 0.270 0.000 0.992 569 Q CA -0.658 55.275 55.803 0.216 0.000 0.747 569 Q CB 0.920 29.741 28.738 0.138 0.000 1.262 569 Q HN 0.427 nan 8.270 nan 0.000 0.452 570 I N 4.356 125.029 120.570 0.172 0.000 2.328 570 I HA 0.256 4.426 4.170 -0.000 0.000 0.287 570 I C -0.023 176.150 176.117 0.094 0.000 1.012 570 I CA -0.333 61.055 61.300 0.146 0.000 1.195 570 I CB 0.890 38.934 38.000 0.072 0.000 1.350 570 I HN 0.847 nan 8.210 nan 0.000 0.464 571 N N 5.569 124.325 118.700 0.095 0.000 2.727 571 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 571 N C 1.183 176.718 175.510 0.042 0.000 1.048 571 N CA 1.110 54.193 53.050 0.055 0.000 0.714 571 N CB -0.766 37.744 38.487 0.038 0.000 0.959 571 N HN 1.143 nan 8.380 nan 0.000 0.544 572 G N -0.551 108.278 108.800 0.048 0.000 2.579 572 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.222 572 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.222 572 G C 0.225 175.146 174.900 0.036 0.000 1.201 572 G CA 0.548 45.668 45.100 0.034 0.000 0.710 572 G HN 0.579 nan 8.290 nan 0.000 0.516 573 R N 2.413 122.934 120.500 0.036 0.000 2.484 573 R HA 0.429 4.769 4.340 -0.000 0.000 0.293 573 R C -0.442 175.883 176.300 0.041 0.000 1.023 573 R CA 0.133 56.251 56.100 0.030 0.000 1.037 573 R CB 0.148 30.461 30.300 0.021 0.000 0.951 573 R HN 0.335 nan 8.270 nan 0.000 0.418 574 D N 1.786 122.206 120.400 0.033 0.000 2.339 574 D HA 0.320 4.960 4.640 -0.000 0.000 0.245 574 D C -0.868 175.448 176.300 0.027 0.000 1.115 574 D CA 0.042 54.065 54.000 0.039 0.000 0.917 574 D CB 1.464 42.278 40.800 0.023 0.000 1.192 574 D HN 0.198 nan 8.370 nan 0.000 0.428 575 V N 2.236 122.171 119.914 0.036 0.000 3.000 575 V HA 0.325 4.445 4.120 -0.000 0.000 0.300 575 V C -1.541 174.548 176.094 -0.008 0.000 1.251 575 V CA -0.756 61.545 62.300 0.002 0.000 0.972 575 V CB 1.822 33.636 31.823 -0.016 0.000 1.065 575 V HN 0.398 nan 8.190 nan 0.000 0.431 576 L N 6.233 127.428 121.223 -0.047 0.000 2.257 576 L HA 0.556 4.896 4.340 -0.000 0.000 0.290 576 L C -0.487 176.320 176.870 -0.105 0.000 1.044 576 L CA -0.692 54.106 54.840 -0.071 0.000 0.810 576 L CB 1.652 43.659 42.059 -0.086 0.000 1.193 576 L HN 0.451 nan 8.230 nan 0.000 0.425 577 V N 5.740 125.563 119.914 -0.152 0.000 2.364 577 V HA 0.291 4.411 4.120 -0.000 0.000 0.272 577 V C -1.930 174.039 176.094 -0.209 0.000 1.036 577 V CA -1.554 60.601 62.300 -0.241 0.000 0.880 577 V CB 1.124 32.665 31.823 -0.470 0.000 0.991 577 V HN 0.587 nan 8.190 nan 0.000 0.460 578 P HA 0.446 nan 4.420 nan 0.000 0.286 578 P C -1.087 175.982 177.300 -0.384 0.000 1.269 578 P CA -0.225 62.677 63.100 -0.331 0.000 0.787 578 P CB 1.488 33.004 31.700 -0.306 0.000 0.920 579 L N 2.993 123.966 121.223 -0.416 0.000 2.370 579 L HA 0.612 4.952 4.340 -0.000 0.000 0.266 579 L C -0.386 176.290 176.870 -0.324 0.000 1.002 579 L CA -1.231 53.425 54.840 -0.307 0.000 0.818 579 L CB 2.625 44.571 42.059 -0.188 0.000 1.325 579 L HN 0.061 nan 8.230 nan 0.000 0.418 580 V N 3.158 122.938 119.914 -0.223 0.000 2.445 580 V HA 0.572 4.692 4.120 -0.000 0.000 0.283 580 V C -0.359 175.666 176.094 -0.115 0.000 1.014 580 V CA -0.425 61.787 62.300 -0.147 0.000 0.852 580 V CB 1.771 33.531 31.823 -0.106 0.000 1.021 580 V HN 0.556 nan 8.190 nan 0.000 0.435 581 V N 2.091 121.958 119.914 -0.078 0.000 3.112 581 V HA 0.742 4.862 4.120 -0.000 0.000 0.310 581 V C 0.349 176.426 176.094 -0.028 0.000 1.364 581 V CA -0.540 61.717 62.300 -0.072 0.000 1.058 581 V CB 2.356 34.136 31.823 -0.073 0.000 1.079 581 V HN 0.612 nan 8.190 nan 0.000 0.463 582 E N -0.268 119.919 120.200 -0.022 0.000 2.508 582 E HA 0.155 4.505 4.350 -0.000 0.000 0.217 582 E C 0.398 176.999 176.600 0.001 0.000 0.896 582 E CA 0.103 56.505 56.400 0.004 0.000 1.118 582 E CB 0.551 30.266 29.700 0.025 0.000 1.133 582 E HN 0.885 nan 8.360 nan 0.000 0.526 583 E N 3.435 123.629 120.200 -0.010 0.000 2.259 583 E HA 0.225 4.575 4.350 -0.000 0.000 0.281 583 E C -1.965 174.635 176.600 0.001 0.000 1.037 583 E CA -2.106 54.291 56.400 -0.004 0.000 0.854 583 E CB 0.914 30.609 29.700 -0.009 0.000 1.051 583 E HN 0.010 nan 8.360 nan 0.000 0.409 584 P HA 0.099 nan 4.420 nan 0.000 0.276 584 P C -0.285 177.025 177.300 0.016 0.000 1.261 584 P CA -0.234 62.873 63.100 0.012 0.000 0.800 584 P CB 1.094 32.801 31.700 0.012 0.000 1.066 585 S N -1.752 113.961 115.700 0.022 0.000 2.061 585 S HA -0.199 4.271 4.470 -0.000 0.000 0.236 585 S C 1.427 176.050 174.600 0.038 0.000 1.096 585 S CA 1.138 59.356 58.200 0.030 0.000 1.537 585 S CB -2.099 61.117 63.200 0.026 0.000 1.961 585 S HN 0.555 nan 8.310 nan 0.000 0.571 586 I N 1.359 121.947 120.570 0.029 0.000 2.099 586 I HA -0.204 3.966 4.170 -0.000 0.000 0.239 586 I C 2.217 178.364 176.117 0.050 0.000 1.066 586 I CA 2.063 63.381 61.300 0.030 0.000 1.324 586 I CB -0.491 37.513 38.000 0.006 0.000 1.037 586 I HN 0.296 nan 8.210 nan 0.000 0.401 587 V N 0.978 120.918 119.914 0.044 0.000 2.626 587 V HA -0.232 3.888 4.120 -0.000 0.000 0.252 587 V C 2.559 178.711 176.094 0.096 0.000 1.067 587 V CA 1.748 64.088 62.300 0.065 0.000 1.081 587 V CB -0.934 30.920 31.823 0.051 0.000 0.686 587 V HN 0.499 nan 8.190 nan 0.000 0.468 588 A N -0.151 122.718 122.820 0.083 0.000 1.929 588 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 588 A C 2.371 180.030 177.584 0.124 0.000 1.176 588 A CA 1.647 53.738 52.037 0.089 0.000 0.628 588 A CB -0.477 18.558 19.000 0.058 0.000 0.816 588 A HN 0.520 nan 8.150 nan 0.000 0.444 589 A N -0.163 122.729 122.820 0.119 0.000 1.898 589 A HA 0.324 4.644 4.320 -0.000 0.000 0.214 589 A C 2.470 180.136 177.584 0.138 0.000 1.183 589 A CA 1.581 53.702 52.037 0.140 0.000 0.622 589 A CB -0.979 18.077 19.000 0.094 0.000 0.824 589 A HN 0.961 nan 8.150 nan 0.000 0.444 590 A N -0.299 122.611 122.820 0.150 0.000 1.940 590 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 590 A C 2.389 180.074 177.584 0.168 0.000 1.176 590 A CA 2.188 54.360 52.037 0.225 0.000 0.631 590 A CB -0.708 18.470 19.000 0.297 0.000 0.814 590 A HN 0.447 nan 8.150 nan 0.000 0.446 591 S N -1.890 113.908 115.700 0.165 0.000 2.395 591 S HA -0.049 4.421 4.470 -0.000 0.000 0.225 591 S C 1.842 176.488 174.600 0.076 0.000 1.027 591 S CA 0.941 59.196 58.200 0.091 0.000 0.965 591 S CB -0.460 62.819 63.200 0.132 0.000 0.812 591 S HN 0.674 nan 8.310 nan 0.000 0.482 592 Y N 2.608 122.895 120.300 -0.022 0.000 2.163 592 Y HA -0.029 4.521 4.550 -0.000 0.000 0.288 592 Y C 2.002 177.869 175.900 -0.054 0.000 1.136 592 Y CA 1.142 59.224 58.100 -0.030 0.000 1.147 592 Y CB -0.557 37.897 38.460 -0.012 0.000 0.987 592 Y HN 0.110 nan 8.280 nan 0.000 0.509 593 M N 0.061 119.563 119.600 -0.163 0.000 2.296 593 M HA -0.046 4.434 4.480 -0.000 0.000 0.265 593 M C 2.394 178.592 176.300 -0.171 0.000 1.064 593 M CA 1.316 56.468 55.300 -0.246 0.000 1.109 593 M CB -1.978 30.560 32.600 -0.103 0.000 1.396 593 M HN 0.378 nan 8.290 nan 0.000 0.430 594 A N 0.062 122.759 122.820 -0.206 0.000 1.969 594 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 594 A C 2.359 179.843 177.584 -0.167 0.000 1.169 594 A CA 1.746 53.609 52.037 -0.290 0.000 0.635 594 A CB -0.579 17.818 19.000 -1.005 0.000 0.810 594 A HN 0.507 nan 8.150 nan 0.000 0.445 595 K N -0.223 120.109 120.400 -0.114 0.000 2.097 595 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 595 K C 1.750 178.301 176.600 -0.081 0.000 1.050 595 K CA 1.051 57.312 56.287 -0.044 0.000 0.938 595 K CB -0.244 32.299 32.500 0.072 0.000 0.718 595 K HN 0.489 nan 8.250 nan 0.000 0.442 596 L N 0.246 121.375 121.223 -0.157 0.000 2.109 596 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 596 L C 2.548 179.294 176.870 -0.208 0.000 1.086 596 L CA 0.998 55.724 54.840 -0.190 0.000 0.760 596 L CB -0.454 41.431 42.059 -0.289 0.000 0.910 596 L HN 0.241 nan 8.230 nan 0.000 0.437 597 A N -0.212 122.441 122.820 -0.278 0.000 2.015 597 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 597 A C 2.358 179.778 177.584 -0.274 0.000 1.163 597 A CA 0.958 52.758 52.037 -0.394 0.000 0.646 597 A CB -0.425 18.061 19.000 -0.856 0.000 0.806 597 A HN 0.270 nan 8.150 nan 0.000 0.448 598 R N -0.488 119.908 120.500 -0.173 0.000 2.096 598 R HA -0.193 4.147 4.340 -0.000 0.000 0.240 598 R C 2.326 178.571 176.300 -0.090 0.000 1.139 598 R CA 1.398 57.441 56.100 -0.096 0.000 0.952 598 R CB -0.478 29.790 30.300 -0.054 0.000 0.854 598 R HN 0.505 nan 8.270 nan 0.000 0.436 599 A N 0.794 123.556 122.820 -0.097 0.000 2.186 599 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 599 A C 1.068 178.592 177.584 -0.099 0.000 1.159 599 A CA 1.344 53.331 52.037 -0.085 0.000 0.680 599 A CB -0.127 18.822 19.000 -0.084 0.000 0.787 599 A HN 0.350 nan 8.150 nan 0.000 0.467 600 N N -1.834 116.790 118.700 -0.126 0.000 2.241 600 N HA 0.253 4.993 4.740 -0.000 0.000 0.238 600 N C 0.731 176.176 175.510 -0.108 0.000 1.244 600 N CA 0.806 53.781 53.050 -0.127 0.000 0.880 600 N CB 1.158 39.544 38.487 -0.168 0.000 1.179 600 N HN 0.551 nan 8.380 nan 0.000 0.513 601 G N 0.228 108.972 108.800 -0.093 0.000 2.154 601 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.186 601 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.186 601 G C 0.682 175.543 174.900 -0.065 0.000 1.000 601 G CA 0.173 45.235 45.100 -0.064 0.000 0.664 601 G HN 0.656 nan 8.290 nan 0.000 0.513 602 G N -0.442 108.285 108.800 -0.121 0.000 2.556 602 G HA2 0.009 3.969 3.960 -0.000 0.000 0.283 602 G HA3 0.009 3.969 3.960 -0.000 0.000 0.283 602 G C -0.030 174.702 174.900 -0.281 0.000 1.177 602 G CA 0.515 45.546 45.100 -0.114 0.000 0.978 602 G HN 1.296 nan 8.290 nan 0.000 0.554 603 F N 1.203 121.155 119.950 0.004 0.000 2.482 603 F HA 0.620 5.147 4.527 -0.000 0.000 0.331 603 F C 0.618 176.424 175.800 0.009 0.000 1.115 603 F CA -0.354 57.656 58.000 0.016 0.000 0.955 603 F CB 2.521 41.559 39.000 0.064 0.000 1.136 603 F HN 0.348 nan 8.300 nan 0.000 0.452 604 T N 1.952 116.588 114.554 0.137 0.000 2.753 604 T HA 0.497 4.847 4.350 -0.000 0.000 0.297 604 T C 0.060 174.804 174.700 0.073 0.000 0.981 604 T CA -0.623 61.523 62.100 0.075 0.000 0.956 604 T CB 0.607 69.487 68.868 0.021 0.000 0.936 604 T HN 0.710 nan 8.240 nan 0.000 0.463 605 T N 0.039 114.630 114.554 0.061 0.000 2.940 605 T HA 0.897 5.247 4.350 -0.000 0.000 0.288 605 T C -0.285 174.422 174.700 0.011 0.000 1.045 605 T CA -0.875 61.246 62.100 0.035 0.000 1.018 605 T CB 1.833 70.719 68.868 0.030 0.000 1.151 605 T HN 0.623 nan 8.240 nan 0.000 0.529 606 S N -0.466 115.232 115.700 -0.003 0.000 2.587 606 S HA 0.807 5.277 4.470 -0.000 0.000 0.269 606 S C -0.949 173.638 174.600 -0.022 0.000 1.154 606 S CA -0.467 57.726 58.200 -0.011 0.000 0.824 606 S CB 1.201 64.395 63.200 -0.010 0.000 1.118 606 S HN 1.826 nan 8.310 nan 0.000 0.462 607 S N 0.169 115.854 115.700 -0.025 0.000 2.656 607 S HA 0.902 5.372 4.470 -0.000 0.000 0.273 607 S C -0.581 173.999 174.600 -0.033 0.000 1.168 607 S CA -0.319 57.860 58.200 -0.034 0.000 0.817 607 S CB 1.008 64.185 63.200 -0.037 0.000 1.146 607 S HN 1.928 nan 8.310 nan 0.000 0.475 608 S N 0.375 116.050 115.700 -0.041 0.000 2.704 608 S HA 0.865 5.335 4.470 -0.000 0.000 0.305 608 S C 0.262 174.838 174.600 -0.039 0.000 1.107 608 S CA -0.568 57.609 58.200 -0.038 0.000 0.993 608 S CB 0.914 64.088 63.200 -0.044 0.000 1.110 608 S HN 1.758 nan 8.310 nan 0.000 0.534 609 A N 2.224 125.024 122.820 -0.035 0.000 2.565 609 A HA 0.372 4.692 4.320 -0.000 0.000 0.237 609 A C -2.034 175.525 177.584 -0.041 0.000 1.053 609 A CA -1.069 50.949 52.037 -0.033 0.000 0.755 609 A CB -0.809 18.175 19.000 -0.027 0.000 0.980 609 A HN 0.701 nan 8.150 nan 0.000 0.506 610 P HA 0.087 nan 4.420 nan 0.000 0.252 610 P C -0.928 176.347 177.300 -0.043 0.000 1.635 610 P CA 0.660 63.736 63.100 -0.040 0.000 1.206 610 P CB -0.381 31.302 31.700 -0.029 0.000 1.911 611 L N 3.937 125.121 121.223 -0.064 0.000 2.264 611 L HA 0.401 4.741 4.340 -0.000 0.000 0.287 611 L C 0.773 177.571 176.870 -0.121 0.000 1.039 611 L CA -0.427 54.365 54.840 -0.080 0.000 0.829 611 L CB 0.752 42.755 42.059 -0.093 0.000 1.211 611 L HN 0.123 nan 8.230 nan 0.000 0.427 612 M N 2.931 122.493 119.600 -0.063 0.000 2.573 612 M HA 0.450 4.930 4.480 -0.000 0.000 0.309 612 M C -0.256 176.089 176.300 0.074 0.000 1.202 612 M CA -0.420 54.869 55.300 -0.019 0.000 0.975 612 M CB 1.731 34.350 32.600 0.032 0.000 1.600 612 M HN 0.586 nan 8.290 nan 0.000 0.479 613 H N -0.993 118.118 119.070 0.067 0.000 2.856 613 H HA 0.815 5.371 4.556 -0.000 0.000 0.355 613 H C -1.262 174.104 175.328 0.063 0.000 1.079 613 H CA -1.261 54.844 56.048 0.096 0.000 1.240 613 H CB 1.101 30.978 29.762 0.191 0.000 1.701 613 H HN 0.762 nan 8.280 nan 0.000 0.527 614 A N 2.879 125.767 122.820 0.114 0.000 2.271 614 A HA 0.346 4.666 4.320 -0.000 0.000 0.288 614 A C -0.297 177.187 177.584 -0.167 0.000 1.094 614 A CA -0.747 51.280 52.037 -0.017 0.000 0.828 614 A CB 0.928 19.925 19.000 -0.005 0.000 1.091 614 A HN 0.817 nan 8.150 nan 0.000 0.493 615 Q N 0.184 119.865 119.800 -0.198 0.000 2.310 615 Q HA 0.491 4.831 4.340 -0.000 0.000 0.270 615 Q C -1.574 174.336 176.000 -0.151 0.000 1.025 615 Q CA -0.604 55.022 55.803 -0.296 0.000 0.772 615 Q CB 2.330 30.884 28.738 -0.308 0.000 1.253 615 Q HN 0.420 nan 8.270 nan 0.000 0.450 616 V N 3.058 122.899 119.914 -0.123 0.000 2.239 616 V HA 0.141 4.261 4.120 -0.000 0.000 0.267 616 V C -0.040 176.033 176.094 -0.035 0.000 1.056 616 V CA -0.553 61.711 62.300 -0.060 0.000 0.830 616 V CB 0.955 32.754 31.823 -0.040 0.000 1.090 616 V HN 0.701 nan 8.190 nan 0.000 0.459 617 Q N 4.385 124.167 119.800 -0.029 0.000 2.271 617 Q HA 0.381 4.721 4.340 -0.000 0.000 0.273 617 Q C -0.946 175.059 176.000 0.007 0.000 1.051 617 Q CA 0.192 55.995 55.803 0.000 0.000 0.901 617 Q CB 0.655 29.388 28.738 -0.010 0.000 1.174 617 Q HN 0.706 nan 8.270 nan 0.000 0.385 618 I N 5.830 126.415 120.570 0.025 0.000 2.410 618 I HA 0.293 4.463 4.170 -0.000 0.000 0.286 618 I C 0.001 176.136 176.117 0.030 0.000 1.009 618 I CA -0.913 60.399 61.300 0.021 0.000 1.111 618 I CB 1.441 39.452 38.000 0.018 0.000 1.262 618 I HN 0.468 nan 8.210 nan 0.000 0.443 619 V N 2.152 122.078 119.914 0.020 0.000 3.234 619 V HA 0.921 5.041 4.120 -0.000 0.000 0.317 619 V C 0.980 177.084 176.094 0.016 0.000 1.147 619 V CA 0.200 62.513 62.300 0.022 0.000 1.037 619 V CB 1.175 33.007 31.823 0.014 0.000 1.148 619 V HN 0.999 nan 8.190 nan 0.000 0.455 620 G N 0.290 109.099 108.800 0.016 0.000 2.184 620 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.264 620 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.264 620 G C -0.005 174.903 174.900 0.013 0.000 0.975 620 G CA 0.430 45.537 45.100 0.012 0.000 0.642 620 G HN 0.998 nan 8.290 nan 0.000 0.536 621 I N 0.544 121.124 120.570 0.017 0.000 2.441 621 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 621 I C 1.433 177.560 176.117 0.016 0.000 1.049 621 I CA -0.120 61.190 61.300 0.015 0.000 1.381 621 I CB 1.495 39.506 38.000 0.018 0.000 1.409 621 I HN 0.166 nan 8.210 nan 0.000 0.523 622 Q N 3.430 123.237 119.800 0.012 0.000 2.354 622 Q HA -0.054 4.286 4.340 -0.000 0.000 0.203 622 Q C -0.140 175.867 176.000 0.011 0.000 0.933 622 Q CA 0.669 56.479 55.803 0.012 0.000 0.901 622 Q CB 0.482 29.225 28.738 0.009 0.000 1.007 622 Q HN 0.760 nan 8.270 nan 0.000 0.495 623 D N -1.319 119.087 120.400 0.010 0.000 2.502 623 D HA 0.152 4.792 4.640 -0.000 0.000 0.301 623 D C -2.399 173.906 176.300 0.008 0.000 1.202 623 D CA -1.653 52.352 54.000 0.008 0.000 0.878 623 D CB 1.134 41.937 40.800 0.005 0.000 1.062 623 D HN -0.010 nan 8.370 nan 0.000 0.499 624 P HA -0.130 nan 4.420 nan 0.000 0.215 624 P C 1.853 179.155 177.300 0.003 0.000 1.157 624 P CA 0.838 63.946 63.100 0.014 0.000 0.874 624 P CB 0.404 32.118 31.700 0.024 0.000 0.790 625 L N -1.061 120.162 121.223 -0.001 0.000 2.017 625 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 625 L C 2.434 179.299 176.870 -0.007 0.000 1.073 625 L CA 1.796 56.632 54.840 -0.008 0.000 0.745 625 L CB -1.122 40.932 42.059 -0.007 0.000 0.894 625 L HN 0.031 nan 8.230 nan 0.000 0.432 626 N N 0.513 119.211 118.700 -0.003 0.000 2.106 626 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 626 N C 1.796 177.303 175.510 -0.004 0.000 1.029 626 N CA 1.645 54.693 53.050 -0.004 0.000 0.848 626 N CB -0.161 38.325 38.487 -0.001 0.000 1.007 626 N HN 0.248 nan 8.380 nan 0.000 0.423 627 A N 0.672 123.491 122.820 -0.002 0.000 2.076 627 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 627 A C 2.232 179.812 177.584 -0.006 0.000 1.160 627 A CA 1.418 53.453 52.037 -0.002 0.000 0.653 627 A CB -0.737 18.265 19.000 0.002 0.000 0.801 627 A HN 0.459 nan 8.150 nan 0.000 0.455 628 R N -0.219 120.275 120.500 -0.009 0.000 2.073 628 R HA -0.051 4.289 4.340 -0.000 0.000 0.234 628 R C 1.846 178.134 176.300 -0.019 0.000 1.134 628 R CA 1.551 57.640 56.100 -0.018 0.000 0.952 628 R CB -0.369 29.917 30.300 -0.023 0.000 0.850 628 R HN 0.522 nan 8.270 nan 0.000 0.433 629 L N 0.334 121.548 121.223 -0.015 0.000 2.141 629 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 629 L C 2.440 179.303 176.870 -0.012 0.000 1.094 629 L CA 1.004 55.836 54.840 -0.014 0.000 0.763 629 L CB -0.338 41.715 42.059 -0.011 0.000 0.908 629 L HN 0.246 nan 8.230 nan 0.000 0.437 630 S N 0.205 115.899 115.700 -0.009 0.000 2.382 630 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 630 S C 1.981 176.576 174.600 -0.009 0.000 1.027 630 S CA 1.172 59.368 58.200 -0.007 0.000 0.991 630 S CB -0.156 63.040 63.200 -0.005 0.000 0.823 630 S HN 0.298 nan 8.310 nan 0.000 0.469 631 L N 0.794 122.010 121.223 -0.011 0.000 2.044 631 L HA -0.034 4.306 4.340 -0.000 0.000 0.205 631 L C 2.187 179.048 176.870 -0.015 0.000 1.075 631 L CA 0.965 55.797 54.840 -0.013 0.000 0.747 631 L CB -0.533 41.516 42.059 -0.016 0.000 0.903 631 L HN 0.283 nan 8.230 nan 0.000 0.435 632 L N -0.024 121.188 121.223 -0.019 0.000 2.131 632 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 632 L C 2.788 179.650 176.870 -0.013 0.000 1.092 632 L CA 1.386 56.214 54.840 -0.019 0.000 0.759 632 L CB -0.561 41.484 42.059 -0.023 0.000 0.903 632 L HN 0.375 nan 8.230 nan 0.000 0.435 633 R N 0.568 121.062 120.500 -0.011 0.000 2.193 633 R HA -0.061 4.279 4.340 -0.000 0.000 0.213 633 R C 1.530 177.826 176.300 -0.006 0.000 1.055 633 R CA 0.902 56.998 56.100 -0.008 0.000 0.995 633 R CB -0.108 30.188 30.300 -0.007 0.000 0.893 633 R HN 0.229 nan 8.270 nan 0.000 0.459 634 R N 0.646 121.143 120.500 -0.007 0.000 2.633 634 R HA 0.148 4.488 4.340 -0.000 0.000 0.348 634 R C 0.992 177.289 176.300 -0.005 0.000 1.100 634 R CA -0.194 55.903 56.100 -0.005 0.000 1.068 634 R CB 0.476 30.773 30.300 -0.005 0.000 1.351 634 R HN 0.199 nan 8.270 nan 0.000 0.575 635 K N 1.335 121.732 120.400 -0.006 0.000 2.009 635 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 635 K C 0.935 177.533 176.600 -0.002 0.000 1.049 635 K CA 1.843 58.127 56.287 -0.005 0.000 0.929 635 K CB 0.133 32.629 32.500 -0.006 0.000 0.714 635 K HN 0.075 nan 8.250 nan 0.000 0.440 636 D N 0.662 121.061 120.400 -0.002 0.000 2.221 636 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 636 D C 1.701 178.001 176.300 -0.001 0.000 0.982 636 D CA 1.187 55.186 54.000 -0.001 0.000 0.857 636 D CB 0.035 40.835 40.800 -0.001 0.000 0.934 636 D HN 0.466 nan 8.370 nan 0.000 0.475 637 E N 0.414 120.614 120.200 -0.001 0.000 2.028 637 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 637 E C 2.414 179.013 176.600 -0.001 0.000 0.988 637 E CA 0.433 56.832 56.400 -0.001 0.000 0.799 637 E CB -0.029 29.670 29.700 -0.002 0.000 0.755 637 E HN 0.274 nan 8.360 nan 0.000 0.447 638 I N 1.203 121.773 120.570 -0.001 0.000 2.264 638 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 638 I C 2.293 178.411 176.117 0.002 0.000 1.111 638 I CA 1.064 62.364 61.300 -0.000 0.000 1.382 638 I CB -0.232 37.767 38.000 -0.001 0.000 1.060 638 I HN 0.130 nan 8.210 nan 0.000 0.418 639 I N 0.297 120.869 120.570 0.003 0.000 2.163 639 I HA -0.244 3.926 4.170 -0.000 0.000 0.240 639 I C 2.455 178.574 176.117 0.003 0.000 1.081 639 I CA 1.386 62.689 61.300 0.005 0.000 1.353 639 I CB -0.489 37.513 38.000 0.005 0.000 1.054 639 I HN 0.199 nan 8.210 nan 0.000 0.407 640 E N 0.737 120.938 120.200 0.002 0.000 2.070 640 E HA -0.285 4.065 4.350 -0.000 0.000 0.197 640 E C 2.151 178.752 176.600 0.001 0.000 1.004 640 E CA 1.404 57.805 56.400 0.001 0.000 0.805 640 E CB -0.222 29.478 29.700 0.000 0.000 0.744 640 E HN 0.271 nan 8.360 nan 0.000 0.451 641 L N 0.839 122.063 121.223 0.001 0.000 2.042 641 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 641 L C 2.171 179.041 176.870 0.001 0.000 1.076 641 L CA 1.993 56.833 54.840 0.000 0.000 0.749 641 L CB -0.565 41.494 42.059 -0.000 0.000 0.893 641 L HN 0.051 nan 8.230 nan 0.000 0.432 642 A N -0.461 122.361 122.820 0.002 0.000 1.877 642 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 642 A C 2.097 179.683 177.584 0.003 0.000 1.186 642 A CA 1.915 53.955 52.037 0.003 0.000 0.620 642 A CB -0.768 18.236 19.000 0.006 0.000 0.822 642 A HN 0.589 nan 8.150 nan 0.000 0.443 643 N N -0.280 118.422 118.700 0.003 0.000 2.142 643 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 643 N C 1.735 177.246 175.510 0.002 0.000 1.023 643 N CA 1.141 54.192 53.050 0.003 0.000 0.852 643 N CB -0.477 38.011 38.487 0.003 0.000 0.998 643 N HN 0.483 nan 8.380 nan 0.000 0.424 644 R N 0.874 121.375 120.500 0.001 0.000 2.211 644 R HA -0.136 4.204 4.340 -0.000 0.000 0.240 644 R C 2.027 178.327 176.300 0.000 0.000 1.144 644 R CA 1.209 57.309 56.100 0.000 0.000 0.992 644 R CB -0.029 30.271 30.300 -0.000 0.000 0.869 644 R HN 0.265 nan 8.270 nan 0.000 0.462 645 K N 0.436 120.836 120.400 0.000 0.000 1.991 645 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 645 K C 0.519 177.119 176.600 0.000 0.000 1.045 645 K CA 1.246 57.533 56.287 -0.000 0.000 0.937 645 K CB 0.210 32.710 32.500 -0.000 0.000 0.720 645 K HN -0.114 nan 8.250 nan 0.000 0.438 646 D N 0.557 120.958 120.400 0.001 0.000 2.564 646 D HA 0.082 4.722 4.640 -0.000 0.000 0.226 646 D C 0.848 177.149 176.300 0.001 0.000 1.149 646 D CA 0.123 54.123 54.000 0.001 0.000 0.994 646 D CB 1.156 41.956 40.800 0.001 0.000 1.029 646 D HN 0.420 nan 8.370 nan 0.000 0.517 647 Q N 3.044 122.844 119.800 0.000 0.000 2.084 647 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 647 Q C 1.889 177.889 176.000 -0.000 0.000 0.978 647 Q CA 0.756 56.559 55.803 0.000 0.000 0.844 647 Q CB -0.537 28.201 28.738 -0.000 0.000 0.898 647 Q HN 0.535 nan 8.270 nan 0.000 0.426 648 L N -0.173 121.050 121.223 -0.000 0.000 2.083 648 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 648 L C 2.483 179.352 176.870 -0.001 0.000 1.083 648 L CA 2.037 56.877 54.840 -0.000 0.000 0.752 648 L CB -0.723 41.335 42.059 -0.000 0.000 0.899 648 L HN 0.525 nan 8.230 nan 0.000 0.433 649 L N 0.734 121.957 121.223 -0.000 0.000 2.046 649 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 649 L C 2.013 178.882 176.870 -0.001 0.000 1.077 649 L CA 1.914 56.754 54.840 -0.000 0.000 0.747 649 L CB -0.726 41.333 42.059 0.000 0.000 0.896 649 L HN 0.303 nan 8.230 nan 0.000 0.432 650 N N -1.295 117.405 118.700 -0.000 0.000 2.309 650 N HA -0.130 4.610 4.740 -0.000 0.000 0.182 650 N C 1.745 177.254 175.510 -0.001 0.000 1.018 650 N CA 1.236 54.286 53.050 -0.000 0.000 0.876 650 N CB -0.109 38.378 38.487 0.000 0.000 0.972 650 N HN 0.290 nan 8.380 nan 0.000 0.434 651 S N 0.132 115.831 115.700 -0.001 0.000 2.402 651 S HA -0.005 4.465 4.470 -0.000 0.000 0.229 651 S C 1.335 175.934 174.600 -0.002 0.000 1.021 651 S CA 0.730 58.929 58.200 -0.001 0.000 0.974 651 S CB -0.048 63.151 63.200 -0.001 0.000 0.800 651 S HN 0.170 nan 8.310 nan 0.000 0.484 652 L N 0.548 121.770 121.223 -0.002 0.000 2.591 652 L HA 0.313 4.653 4.340 -0.000 0.000 0.228 652 L C 1.690 178.559 176.870 -0.003 0.000 1.133 652 L CA 0.789 55.628 54.840 -0.003 0.000 0.880 652 L CB -0.685 41.372 42.059 -0.003 0.000 1.033 652 L HN 0.448 nan 8.230 nan 0.000 0.450 653 G N -1.833 106.965 108.800 -0.003 0.000 2.159 653 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.227 653 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.227 653 G C 0.688 175.586 174.900 -0.004 0.000 0.986 653 G CA -0.077 45.021 45.100 -0.003 0.000 0.651 653 G HN 0.606 nan 8.290 nan 0.000 0.523 654 G N -0.728 108.070 108.800 -0.003 0.000 2.630 654 G HA2 0.881 4.841 3.960 -0.000 0.000 0.223 654 G HA3 0.881 4.841 3.960 -0.000 0.000 0.223 654 G C 0.841 175.741 174.900 -0.001 0.000 1.434 654 G CA 0.777 45.875 45.100 -0.003 0.000 1.057 654 G HN 2.032 nan 8.290 nan 0.000 0.570 655 G N -3.006 105.794 108.800 0.001 0.000 2.612 655 G HA2 0.133 4.093 3.960 -0.000 0.000 0.686 655 G HA3 0.133 4.093 3.960 -0.000 0.000 0.686 655 G C 0.002 174.906 174.900 0.007 0.000 1.274 655 G CA -0.319 44.783 45.100 0.004 0.000 0.849 655 G HN 1.410 nan 8.290 nan 0.000 0.595 656 C N 1.180 120.486 119.300 0.010 0.000 2.611 656 C HA 0.532 4.992 4.460 -0.000 0.000 0.416 656 C C 1.960 176.957 174.990 0.012 0.000 1.366 656 C CA 0.361 59.388 59.018 0.014 0.000 1.761 656 C CB -0.029 27.720 27.740 0.015 0.000 2.619 656 C HN 0.745 nan 8.230 nan 0.000 0.606 657 R N 1.909 122.418 120.500 0.015 0.000 2.243 657 R HA 0.315 4.655 4.340 -0.000 0.000 0.193 657 R C -0.254 176.054 176.300 0.013 0.000 0.933 657 R CA 0.373 56.479 56.100 0.011 0.000 1.105 657 R CB -0.176 30.128 30.300 0.007 0.000 1.169 657 R HN 0.867 nan 8.270 nan 0.000 0.599 658 D N -1.001 119.412 120.400 0.022 0.000 2.648 658 D HA 0.379 5.019 4.640 -0.000 0.000 0.244 658 D C -1.646 174.674 176.300 0.034 0.000 1.244 658 D CA -0.542 53.471 54.000 0.022 0.000 0.772 658 D CB 1.555 42.366 40.800 0.018 0.000 1.379 658 D HN -0.229 nan 8.370 nan 0.000 0.428 659 I N 1.574 122.156 120.570 0.021 0.000 2.441 659 I HA 0.360 4.530 4.170 -0.000 0.000 0.295 659 I C -0.468 175.643 176.117 -0.010 0.000 0.994 659 I CA -0.319 60.993 61.300 0.019 0.000 1.144 659 I CB 1.903 39.906 38.000 0.005 0.000 1.314 659 I HN 0.263 nan 8.210 nan 0.000 0.445 660 E N 5.270 125.456 120.200 -0.024 0.000 2.235 660 E HA 0.428 4.778 4.350 -0.000 0.000 0.252 660 E C -1.331 175.058 176.600 -0.352 0.000 0.886 660 E CA -0.569 55.729 56.400 -0.170 0.000 0.767 660 E CB 2.027 31.634 29.700 -0.154 0.000 1.205 660 E HN 0.232 nan 8.360 nan 0.000 0.421 661 V N 3.557 123.284 119.914 -0.311 0.000 2.432 661 V HA 0.258 4.378 4.120 -0.000 0.000 0.275 661 V C -0.319 175.554 176.094 -0.368 0.000 1.043 661 V CA -0.391 61.754 62.300 -0.258 0.000 0.925 661 V CB 0.541 32.300 31.823 -0.106 0.000 0.985 661 V HN 0.657 nan 8.190 nan 0.000 0.466 662 H N 1.349 120.426 119.070 0.012 0.000 2.679 662 H HA 0.744 5.300 4.556 -0.000 0.000 0.367 662 H C 0.066 175.280 175.328 -0.190 0.000 1.162 662 H CA -0.680 55.296 56.048 -0.120 0.000 1.181 662 H CB 2.013 31.692 29.762 -0.138 0.000 1.693 662 H HN 0.740 nan 8.280 nan 0.000 0.538 663 T N -0.802 113.615 114.554 -0.229 0.000 2.908 663 T HA 0.604 4.954 4.350 -0.000 0.000 0.290 663 T C -0.848 173.536 174.700 -0.527 0.000 1.034 663 T CA -0.898 61.066 62.100 -0.228 0.000 1.010 663 T CB 1.191 70.004 68.868 -0.092 0.000 1.068 663 T HN 0.421 nan 8.240 nan 0.000 0.481 664 F N 0.715 120.693 119.950 0.047 0.000 2.931 664 F HA 0.566 5.093 4.527 -0.000 0.000 0.375 664 F C 1.063 176.877 175.800 0.022 0.000 1.243 664 F CA -1.185 56.834 58.000 0.031 0.000 1.206 664 F CB 0.903 39.921 39.000 0.030 0.000 1.643 664 F HN 0.862 nan 8.300 nan 0.000 0.593 665 A N 0.197 123.099 122.820 0.136 0.000 2.206 665 A HA -0.074 4.246 4.320 -0.000 0.000 0.211 665 A C 1.334 178.972 177.584 0.091 0.000 1.158 665 A CA 1.239 53.331 52.037 0.091 0.000 0.761 665 A CB -0.652 18.377 19.000 0.049 0.000 0.801 665 A HN 0.702 nan 8.150 nan 0.000 0.473 666 D N -1.773 118.701 120.400 0.124 0.000 2.358 666 D HA 0.116 4.756 4.640 -0.000 0.000 0.224 666 D C 0.213 176.560 176.300 0.078 0.000 1.123 666 D CA 0.021 54.077 54.000 0.093 0.000 0.833 666 D CB -0.392 40.466 40.800 0.097 0.000 0.946 666 D HN 0.014 nan 8.370 nan 0.000 0.505 667 T N 1.716 116.319 114.554 0.083 0.000 2.919 667 T HA 0.089 4.439 4.350 -0.000 0.000 0.302 667 T C -1.415 173.293 174.700 0.014 0.000 1.031 667 T CA -1.043 61.075 62.100 0.030 0.000 1.127 667 T CB 1.482 70.366 68.868 0.026 0.000 0.952 667 T HN -0.054 nan 8.240 nan 0.000 0.540 668 P HA -0.047 nan 4.420 nan 0.000 0.218 668 P C 0.718 178.017 177.300 -0.003 0.000 1.148 668 P CA 0.981 64.077 63.100 -0.006 0.000 0.822 668 P CB 0.243 31.932 31.700 -0.017 0.000 0.784 669 R N -0.072 120.425 120.500 -0.005 0.000 3.534 669 R HA 0.443 4.783 4.340 -0.000 0.000 0.312 669 R C 0.631 176.936 176.300 0.008 0.000 1.419 669 R CA 0.187 56.286 56.100 -0.001 0.000 1.262 669 R CB -0.211 30.084 30.300 -0.008 0.000 1.437 669 R HN 0.145 nan 8.270 nan 0.000 0.627 670 G N 2.499 111.308 108.800 0.016 0.000 2.796 670 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.571 670 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.571 670 G C -2.748 172.176 174.900 0.040 0.000 1.370 670 G CA -1.141 43.974 45.100 0.024 0.000 0.856 670 G HN 0.140 nan 8.290 nan 0.000 0.538 671 P HA 0.415 nan 4.420 nan 0.000 0.271 671 P C -0.161 177.187 177.300 0.080 0.000 1.218 671 P CA 0.206 63.349 63.100 0.071 0.000 0.780 671 P CB 0.720 32.452 31.700 0.054 0.000 0.901 672 M N 1.599 121.277 119.600 0.129 0.000 2.619 672 M HA 0.486 4.966 4.480 -0.000 0.000 0.297 672 M C -0.842 175.557 176.300 0.164 0.000 1.229 672 M CA -1.040 54.343 55.300 0.138 0.000 0.860 672 M CB 2.491 35.184 32.600 0.154 0.000 1.741 672 M HN 0.127 nan 8.290 nan 0.000 0.462 673 L N 2.039 123.340 121.223 0.129 0.000 2.415 673 L HA 0.586 4.926 4.340 -0.000 0.000 0.268 673 L C -1.589 175.352 176.870 0.119 0.000 0.984 673 L CA -0.391 54.512 54.840 0.106 0.000 0.853 673 L CB 1.591 43.682 42.059 0.052 0.000 1.215 673 L HN 0.471 nan 8.230 nan 0.000 0.419 674 V N 5.048 125.071 119.914 0.182 0.000 2.293 674 V HA 0.718 4.838 4.120 -0.000 0.000 0.275 674 V C 0.567 176.745 176.094 0.139 0.000 1.021 674 V CA -0.433 61.971 62.300 0.173 0.000 0.815 674 V CB 0.983 32.997 31.823 0.318 0.000 1.025 674 V HN 0.852 nan 8.190 nan 0.000 0.448 675 A N 3.805 126.644 122.820 0.032 0.000 2.327 675 A HA 0.702 5.022 4.320 -0.000 0.000 0.283 675 A C -0.514 177.053 177.584 -0.028 0.000 1.127 675 A CA -0.250 51.793 52.037 0.010 0.000 0.810 675 A CB 0.128 19.121 19.000 -0.012 0.000 1.066 675 A HN 0.893 nan 8.150 nan 0.000 0.492 676 H N 0.935 119.978 119.070 -0.045 0.000 2.481 676 H HA 0.461 5.017 4.556 -0.000 0.000 0.333 676 H C -0.749 174.599 175.328 0.034 0.000 1.066 676 H CA -0.217 55.836 56.048 0.009 0.000 1.209 676 H CB 1.321 31.117 29.762 0.057 0.000 1.445 676 H HN 0.499 nan 8.280 nan 0.000 0.488 677 L N 5.415 126.711 121.223 0.122 0.000 2.315 677 L HA 0.294 4.634 4.340 -0.000 0.000 0.278 677 L C -0.123 176.838 176.870 0.152 0.000 1.088 677 L CA -0.266 54.635 54.840 0.101 0.000 0.899 677 L CB 0.158 42.246 42.059 0.049 0.000 1.277 677 L HN 0.590 nan 8.230 nan 0.000 0.431 678 I N 3.865 124.527 120.570 0.153 0.000 2.455 678 I HA 0.023 4.193 4.170 -0.000 0.000 0.303 678 I C -0.010 176.144 176.117 0.062 0.000 1.180 678 I CA -0.043 61.331 61.300 0.124 0.000 1.469 678 I CB 0.054 38.105 38.000 0.086 0.000 1.480 678 I HN 0.220 nan 8.210 nan 0.000 0.669 679 V N 5.374 125.324 119.914 0.060 0.000 2.407 679 V HA 0.093 4.213 4.120 -0.000 0.000 0.278 679 V C 0.521 176.622 176.094 0.011 0.000 1.037 679 V CA -0.611 61.708 62.300 0.032 0.000 0.900 679 V CB 1.685 33.529 31.823 0.035 0.000 0.983 679 V HN 0.596 nan 8.190 nan 0.000 0.459 680 D N 4.860 125.262 120.400 0.003 0.000 2.422 680 D HA 0.216 4.856 4.640 -0.000 0.000 0.227 680 D C 0.234 176.531 176.300 -0.005 0.000 1.190 680 D CA -0.242 53.754 54.000 -0.007 0.000 0.905 680 D CB 1.450 42.245 40.800 -0.008 0.000 1.034 680 D HN 0.455 nan 8.370 nan 0.000 0.507 681 V N 2.547 122.457 119.914 -0.007 0.000 3.641 681 V HA 0.429 4.549 4.120 -0.000 0.000 0.286 681 V C 1.145 177.233 176.094 -0.009 0.000 1.027 681 V CA -0.399 61.898 62.300 -0.005 0.000 1.032 681 V CB 1.281 33.101 31.823 -0.004 0.000 1.238 681 V HN 0.431 nan 8.190 nan 0.000 0.439 682 R N -0.585 119.910 120.500 -0.008 0.000 1.889 682 R HA 0.307 4.647 4.340 -0.000 0.000 0.134 682 R C 1.003 177.295 176.300 -0.012 0.000 2.065 682 R CA 0.339 56.433 56.100 -0.010 0.000 1.705 682 R CB -0.633 29.662 30.300 -0.007 0.000 1.387 682 R HN 0.806 nan 8.270 nan 0.000 0.484 683 D N 0.978 121.373 120.400 -0.010 0.000 2.368 683 D HA 0.259 4.899 4.640 -0.000 0.000 0.218 683 D C -0.202 176.092 176.300 -0.009 0.000 1.112 683 D CA 0.070 54.064 54.000 -0.010 0.000 0.834 683 D CB 0.855 41.650 40.800 -0.009 0.000 0.953 683 D HN 0.174 nan 8.370 nan 0.000 0.505 684 A N 0.416 123.232 122.820 -0.008 0.000 2.320 684 A HA 0.417 4.737 4.320 -0.000 0.000 0.334 684 A C 1.114 178.693 177.584 -0.007 0.000 1.147 684 A CA -0.573 51.461 52.037 -0.006 0.000 0.820 684 A CB 1.593 20.591 19.000 -0.003 0.000 1.218 684 A HN 0.020 nan 8.150 nan 0.000 0.482 685 M N 1.014 120.611 119.600 -0.006 0.000 2.202 685 M HA -0.014 4.466 4.480 -0.000 0.000 0.262 685 M C 1.408 177.706 176.300 -0.002 0.000 1.063 685 M CA 2.511 57.807 55.300 -0.006 0.000 1.097 685 M CB -0.202 32.394 32.600 -0.007 0.000 1.382 685 M HN 1.583 nan 8.290 nan 0.000 0.413 686 G N -1.468 107.332 108.800 -0.000 0.000 2.195 686 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.246 686 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.246 686 G C 0.933 175.837 174.900 0.008 0.000 0.984 686 G CA 0.795 45.898 45.100 0.005 0.000 0.633 686 G HN 0.699 nan 8.290 nan 0.000 0.525 687 A N 1.088 123.910 122.820 0.003 0.000 1.863 687 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 687 A C 2.199 179.783 177.584 -0.001 0.000 1.233 687 A CA 2.631 54.669 52.037 0.001 0.000 0.655 687 A CB -0.676 18.319 19.000 -0.009 0.000 0.839 687 A HN 0.546 nan 8.150 nan 0.000 0.454 688 N N -0.831 117.867 118.700 -0.004 0.000 2.188 688 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 688 N C 1.786 177.295 175.510 -0.001 0.000 1.018 688 N CA 1.763 54.810 53.050 -0.005 0.000 0.858 688 N CB -0.984 37.500 38.487 -0.006 0.000 0.989 688 N HN 0.557 nan 8.380 nan 0.000 0.426 689 T N 0.955 115.510 114.554 0.001 0.000 2.684 689 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 689 T C 2.136 176.840 174.700 0.006 0.000 1.036 689 T CA 1.004 63.105 62.100 0.003 0.000 1.148 689 T CB -0.312 68.558 68.868 0.004 0.000 0.863 689 T HN -0.024 nan 8.240 nan 0.000 0.436 690 V N 2.143 122.063 119.914 0.010 0.000 2.323 690 V HA -0.132 3.988 4.120 -0.000 0.000 0.244 690 V C 2.422 178.521 176.094 0.008 0.000 1.041 690 V CA 1.457 63.767 62.300 0.017 0.000 1.025 690 V CB -0.642 31.200 31.823 0.031 0.000 0.656 690 V HN 0.396 nan 8.190 nan 0.000 0.451 691 N N 0.163 118.864 118.700 0.002 0.000 2.137 691 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 691 N C 1.875 177.382 175.510 -0.006 0.000 1.017 691 N CA 1.996 55.042 53.050 -0.006 0.000 0.859 691 N CB -0.626 37.856 38.487 -0.009 0.000 1.002 691 N HN 0.450 nan 8.380 nan 0.000 0.428 692 T N 1.138 115.690 114.554 -0.004 0.000 2.737 692 T HA 0.005 4.355 4.350 -0.000 0.000 0.265 692 T C 1.994 176.692 174.700 -0.003 0.000 1.038 692 T CA 0.957 63.055 62.100 -0.004 0.000 1.144 692 T CB -0.116 68.750 68.868 -0.003 0.000 0.866 692 T HN 0.218 nan 8.240 nan 0.000 0.434 693 M N 0.986 120.586 119.600 0.000 0.000 2.213 693 M HA -0.049 4.431 4.480 -0.000 0.000 0.263 693 M C 2.759 179.058 176.300 -0.001 0.000 1.062 693 M CA 1.405 56.706 55.300 0.001 0.000 1.105 693 M CB -0.488 32.116 32.600 0.007 0.000 1.385 693 M HN 0.284 nan 8.290 nan 0.000 0.417 694 A N 0.504 123.322 122.820 -0.005 0.000 1.898 694 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 694 A C 1.933 179.509 177.584 -0.013 0.000 1.181 694 A CA 1.565 53.595 52.037 -0.012 0.000 0.620 694 A CB -0.578 18.410 19.000 -0.020 0.000 0.819 694 A HN 0.532 nan 8.150 nan 0.000 0.442 695 E N -0.434 119.760 120.200 -0.011 0.000 2.358 695 E HA 0.060 4.410 4.350 -0.000 0.000 0.195 695 E C 2.083 178.678 176.600 -0.008 0.000 1.010 695 E CA 0.512 56.906 56.400 -0.011 0.000 0.856 695 E CB -0.131 29.563 29.700 -0.010 0.000 0.795 695 E HN 0.630 nan 8.360 nan 0.000 0.504 696 A N 0.776 123.592 122.820 -0.006 0.000 1.898 696 A HA -0.060 4.260 4.320 -0.000 0.000 0.214 696 A C 2.300 179.881 177.584 -0.004 0.000 1.183 696 A CA 0.727 52.761 52.037 -0.004 0.000 0.622 696 A CB -0.106 18.893 19.000 -0.003 0.000 0.824 696 A HN 0.106 nan 8.150 nan 0.000 0.444 697 V N -0.194 119.717 119.914 -0.005 0.000 3.235 697 V HA -0.004 4.116 4.120 -0.000 0.000 0.259 697 V C 2.789 178.880 176.094 -0.006 0.000 1.133 697 V CA 0.893 63.191 62.300 -0.004 0.000 1.128 697 V CB -0.824 30.997 31.823 -0.003 0.000 0.757 697 V HN 0.571 nan 8.190 nan 0.000 0.469 698 A N 1.837 124.652 122.820 -0.008 0.000 1.915 698 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 698 A C 0.846 178.426 177.584 -0.007 0.000 1.198 698 A CA 2.523 54.555 52.037 -0.009 0.000 0.647 698 A CB -1.878 17.116 19.000 -0.010 0.000 0.825 698 A HN 0.587 nan 8.150 nan 0.000 0.456 699 P HA -0.124 nan 4.420 nan 0.000 0.216 699 P C 1.719 179.017 177.300 -0.004 0.000 1.153 699 P CA 1.168 64.266 63.100 -0.004 0.000 0.848 699 P CB -0.183 31.514 31.700 -0.004 0.000 0.787 700 L N -0.468 120.753 121.223 -0.004 0.000 2.017 700 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 700 L C 2.709 179.577 176.870 -0.003 0.000 1.073 700 L CA 1.913 56.751 54.840 -0.003 0.000 0.745 700 L CB -1.435 40.622 42.059 -0.003 0.000 0.894 700 L HN -0.191 nan 8.230 nan 0.000 0.432 701 M N -1.014 118.583 119.600 -0.004 0.000 2.149 701 M HA -0.249 4.231 4.480 -0.000 0.000 0.261 701 M C 2.219 178.517 176.300 -0.003 0.000 1.064 701 M CA 2.009 57.307 55.300 -0.004 0.000 1.102 701 M CB -0.594 32.003 32.600 -0.006 0.000 1.369 701 M HN 0.373 nan 8.290 nan 0.000 0.408 702 E N 0.440 120.638 120.200 -0.003 0.000 2.150 702 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 702 E C 1.941 178.541 176.600 -0.001 0.000 0.985 702 E CA 1.136 57.535 56.400 -0.002 0.000 0.814 702 E CB 0.100 29.799 29.700 -0.002 0.000 0.752 702 E HN 0.485 nan 8.360 nan 0.000 0.466 703 A N 0.593 123.412 122.820 -0.002 0.000 1.929 703 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 703 A C 2.052 179.635 177.584 -0.001 0.000 1.176 703 A CA 0.809 52.845 52.037 -0.001 0.000 0.628 703 A CB -0.344 18.655 19.000 -0.002 0.000 0.816 703 A HN 0.245 nan 8.150 nan 0.000 0.444 704 I N 0.077 120.646 120.570 -0.002 0.000 2.162 704 I HA -0.193 3.977 4.170 -0.000 0.000 0.238 704 I C 2.825 178.941 176.117 -0.001 0.000 1.076 704 I CA 1.879 63.178 61.300 -0.002 0.000 1.353 704 I CB -0.639 37.359 38.000 -0.003 0.000 1.063 704 I HN 0.502 nan 8.210 nan 0.000 0.408 705 T N -1.582 112.972 114.554 -0.000 0.000 3.023 705 T HA 0.090 4.440 4.350 -0.000 0.000 0.266 705 T C 1.665 176.367 174.700 0.003 0.000 1.093 705 T CA 0.687 62.788 62.100 0.001 0.000 1.129 705 T CB -0.087 68.783 68.868 0.003 0.000 0.899 705 T HN 0.598 nan 8.240 nan 0.000 0.491 706 G N 0.698 109.499 108.800 0.002 0.000 2.155 706 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.257 706 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.257 706 G C 0.491 175.393 174.900 0.003 0.000 0.983 706 G CA 0.164 45.265 45.100 0.002 0.000 0.676 706 G HN 1.032 nan 8.290 nan 0.000 0.528 707 G N -1.357 107.446 108.800 0.005 0.000 2.574 707 G HA2 0.585 4.545 3.960 -0.000 0.000 0.248 707 G HA3 0.585 4.545 3.960 -0.000 0.000 0.248 707 G C -0.077 174.825 174.900 0.004 0.000 1.422 707 G CA 0.312 45.416 45.100 0.006 0.000 1.051 707 G HN 0.693 nan 8.290 nan 0.000 0.560 708 Q N -0.145 119.658 119.800 0.005 0.000 2.397 708 Q HA 0.432 4.772 4.340 -0.000 0.000 0.260 708 Q C -0.934 175.067 176.000 0.001 0.000 1.002 708 Q CA -0.537 55.267 55.803 0.002 0.000 0.716 708 Q CB 1.636 30.375 28.738 0.001 0.000 1.258 708 Q HN 0.292 nan 8.270 nan 0.000 0.477 709 V N 4.686 124.599 119.914 -0.001 0.000 2.617 709 V HA -0.010 4.110 4.120 -0.000 0.000 0.304 709 V C 1.047 177.137 176.094 -0.007 0.000 1.040 709 V CA 0.515 62.813 62.300 -0.004 0.000 1.149 709 V CB 0.578 32.397 31.823 -0.007 0.000 0.914 709 V HN 0.805 nan 8.190 nan 0.000 0.487 710 R N 3.023 123.517 120.500 -0.009 0.000 1.747 710 R HA 0.481 4.821 4.340 -0.000 0.000 0.136 710 R C 0.112 176.401 176.300 -0.019 0.000 2.116 710 R CA -0.265 55.827 56.100 -0.013 0.000 1.739 710 R CB -0.108 30.185 30.300 -0.013 0.000 1.333 710 R HN 0.474 nan 8.270 nan 0.000 0.480 711 L N 2.507 123.716 121.223 -0.024 0.000 2.417 711 L HA 0.316 4.656 4.340 -0.000 0.000 0.268 711 L C -0.180 176.669 176.870 -0.035 0.000 1.158 711 L CA -0.044 54.778 54.840 -0.030 0.000 0.819 711 L CB 0.396 42.432 42.059 -0.037 0.000 1.112 711 L HN 0.147 nan 8.230 nan 0.000 0.458 712 R N 2.730 123.209 120.500 -0.035 0.000 2.718 712 R HA 0.484 4.824 4.340 -0.000 0.000 0.266 712 R C -1.323 174.955 176.300 -0.037 0.000 1.776 712 R CA -0.118 55.959 56.100 -0.038 0.000 1.567 712 R CB 0.920 31.203 30.300 -0.027 0.000 1.336 712 R HN 0.409 nan 8.270 nan 0.000 0.619 713 I N 0.917 121.459 120.570 -0.047 0.000 2.934 713 I HA 0.482 4.652 4.170 -0.000 0.000 0.306 713 I C -0.774 175.317 176.117 -0.043 0.000 1.110 713 I CA -1.618 59.659 61.300 -0.038 0.000 1.019 713 I CB 1.802 39.780 38.000 -0.036 0.000 1.227 713 I HN 0.414 nan 8.210 nan 0.000 0.434 714 L N 2.392 123.603 121.223 -0.020 0.000 2.475 714 L HA 0.613 4.953 4.340 -0.000 0.000 0.253 714 L C -0.142 176.728 176.870 0.001 0.000 1.198 714 L CA -0.140 54.702 54.840 0.003 0.000 0.814 714 L CB 0.944 43.022 42.059 0.030 0.000 1.134 714 L HN 0.614 nan 8.230 nan 0.000 0.478 715 S N 0.532 116.254 115.700 0.036 0.000 2.456 715 S HA 0.328 4.798 4.470 -0.000 0.000 0.316 715 S C 0.553 175.219 174.600 0.111 0.000 1.089 715 S CA -0.804 57.422 58.200 0.043 0.000 1.101 715 S CB 0.676 63.862 63.200 -0.023 0.000 0.995 715 S HN 0.829 nan 8.310 nan 0.000 0.468 716 N N 2.870 121.614 118.700 0.075 0.000 2.459 716 N HA -0.045 4.695 4.740 -0.000 0.000 0.181 716 N C 0.550 176.121 175.510 0.100 0.000 1.046 716 N CA 0.372 53.465 53.050 0.073 0.000 0.904 716 N CB -0.155 38.359 38.487 0.044 0.000 0.964 716 N HN 0.530 nan 8.380 nan 0.000 0.444 717 L N 1.976 123.279 121.223 0.133 0.000 2.416 717 L HA 0.175 4.515 4.340 -0.000 0.000 0.243 717 L C 0.243 177.246 176.870 0.220 0.000 1.373 717 L CA -0.404 54.533 54.840 0.163 0.000 1.227 717 L CB -0.877 41.283 42.059 0.169 0.000 1.428 717 L HN -0.104 nan 8.230 nan 0.000 0.425 718 A N 1.935 124.831 122.820 0.127 0.000 3.026 718 A HA 0.154 4.474 4.320 -0.000 0.000 0.272 718 A C 1.003 178.558 177.584 -0.049 0.000 1.782 718 A CA 0.046 52.112 52.037 0.049 0.000 1.451 718 A CB -0.886 18.109 19.000 -0.008 0.000 1.081 718 A HN 0.731 nan 8.150 nan 0.000 0.611 719 D N 0.313 120.724 120.400 0.018 0.000 2.363 719 D HA -0.076 4.564 4.640 -0.000 0.000 0.226 719 D C 0.873 177.131 176.300 -0.071 0.000 1.020 719 D CA 0.395 54.381 54.000 -0.023 0.000 0.892 719 D CB -0.134 40.789 40.800 0.204 0.000 0.900 719 D HN 0.529 nan 8.370 nan 0.000 0.531 720 L N -0.995 120.140 121.223 -0.146 0.000 2.616 720 L HA 0.244 4.584 4.340 -0.000 0.000 0.229 720 L C 1.354 178.144 176.870 -0.134 0.000 1.110 720 L CA -0.202 54.546 54.840 -0.153 0.000 0.884 720 L CB 0.358 42.269 42.059 -0.246 0.000 1.115 720 L HN -0.102 nan 8.230 nan 0.000 0.481 721 R N 1.257 121.673 120.500 -0.140 0.000 3.057 721 R HA 0.368 4.708 4.340 -0.000 0.000 0.291 721 R C -0.757 175.465 176.300 -0.130 0.000 1.394 721 R CA -0.275 55.757 56.100 -0.114 0.000 1.630 721 R CB 0.141 30.384 30.300 -0.096 0.000 1.268 721 R HN 0.138 nan 8.270 nan 0.000 0.621 722 L N 1.222 122.364 121.223 -0.135 0.000 2.399 722 L HA 0.626 4.966 4.340 -0.000 0.000 0.266 722 L C 0.137 176.942 176.870 -0.108 0.000 1.114 722 L CA -0.759 53.985 54.840 -0.159 0.000 0.804 722 L CB 1.579 43.545 42.059 -0.155 0.000 1.146 722 L HN 0.365 nan 8.230 nan 0.000 0.451 723 A N 2.585 125.341 122.820 -0.108 0.000 2.393 723 A HA 0.799 5.119 4.320 -0.000 0.000 0.306 723 A C -0.781 176.766 177.584 -0.061 0.000 1.050 723 A CA -0.694 51.299 52.037 -0.074 0.000 0.724 723 A CB 1.321 20.278 19.000 -0.072 0.000 1.248 723 A HN 0.788 nan 8.150 nan 0.000 0.424 724 R N 0.329 120.805 120.500 -0.040 0.000 2.832 724 R HA 0.868 5.208 4.340 -0.000 0.000 0.271 724 R C -0.633 175.661 176.300 -0.011 0.000 0.996 724 R CA -0.502 55.581 56.100 -0.029 0.000 0.977 724 R CB 2.390 32.675 30.300 -0.025 0.000 1.168 724 R HN 1.032 nan 8.270 nan 0.000 0.482 725 A N 1.573 124.391 122.820 -0.003 0.000 2.540 725 A HA 0.433 4.753 4.320 -0.000 0.000 0.297 725 A C -1.508 176.089 177.584 0.022 0.000 1.056 725 A CA -0.757 51.306 52.037 0.043 0.000 0.700 725 A CB 1.812 20.856 19.000 0.072 0.000 1.280 725 A HN 0.647 nan 8.150 nan 0.000 0.398 726 Q N -0.001 119.826 119.800 0.046 0.000 2.423 726 Q HA 0.768 5.108 4.340 -0.000 0.000 0.278 726 Q C -0.722 175.254 176.000 -0.041 0.000 1.097 726 Q CA -1.082 54.700 55.803 -0.034 0.000 0.809 726 Q CB 3.031 31.738 28.738 -0.051 0.000 1.391 726 Q HN 1.270 nan 8.270 nan 0.000 0.428 727 V N -1.823 118.018 119.914 -0.122 0.000 3.188 727 V HA 0.790 4.910 4.120 -0.000 0.000 0.305 727 V C -1.392 174.631 176.094 -0.119 0.000 1.232 727 V CA -1.042 61.145 62.300 -0.187 0.000 1.043 727 V CB 2.378 34.101 31.823 -0.166 0.000 1.068 727 V HN 0.810 nan 8.190 nan 0.000 0.439 728 R N 2.028 122.447 120.500 -0.136 0.000 2.533 728 R HA 0.737 5.077 4.340 -0.000 0.000 0.288 728 R C -2.000 174.232 176.300 -0.113 0.000 1.039 728 R CA -0.651 55.402 56.100 -0.079 0.000 0.909 728 R CB 1.778 32.028 30.300 -0.084 0.000 1.195 728 R HN 0.813 nan 8.270 nan 0.000 0.438 729 I N 3.781 124.319 120.570 -0.053 0.000 2.411 729 I HA 0.203 4.373 4.170 -0.000 0.000 0.284 729 I C 0.151 176.205 176.117 -0.104 0.000 1.012 729 I CA -0.532 60.712 61.300 -0.094 0.000 1.119 729 I CB 1.682 39.646 38.000 -0.059 0.000 1.261 729 I HN 0.623 nan 8.210 nan 0.000 0.448 730 T N 9.154 123.590 114.554 -0.196 0.000 2.916 730 T HA 0.104 4.454 4.350 -0.000 0.000 0.303 730 T C -1.025 173.647 174.700 -0.047 0.000 1.025 730 T CA -0.641 61.345 62.100 -0.190 0.000 1.142 730 T CB 0.897 69.614 68.868 -0.253 0.000 0.947 730 T HN 0.450 nan 8.240 nan 0.000 0.544 731 P HA -0.220 nan 4.420 nan 0.000 0.216 731 P C 1.371 178.683 177.300 0.019 0.000 1.150 731 P CA 1.164 64.286 63.100 0.037 0.000 0.843 731 P CB 0.219 31.962 31.700 0.071 0.000 0.787 732 Q N -0.048 119.762 119.800 0.016 0.000 2.234 732 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 732 Q C 2.327 178.327 176.000 -0.000 0.000 0.980 732 Q CA 1.380 57.190 55.803 0.011 0.000 0.869 732 Q CB -0.212 28.531 28.738 0.009 0.000 0.912 732 Q HN 0.384 nan 8.270 nan 0.000 0.436 733 Q N -0.267 119.519 119.800 -0.024 0.000 2.172 733 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 733 Q C 1.787 177.772 176.000 -0.025 0.000 0.964 733 Q CA 0.786 56.569 55.803 -0.035 0.000 0.855 733 Q CB 0.168 28.859 28.738 -0.078 0.000 0.918 733 Q HN 0.419 nan 8.270 nan 0.000 0.444 734 L N 0.831 122.038 121.223 -0.028 0.000 2.591 734 L HA 0.102 4.442 4.340 -0.000 0.000 0.228 734 L C 0.766 177.649 176.870 0.022 0.000 1.133 734 L CA -0.115 54.712 54.840 -0.023 0.000 0.880 734 L CB 0.017 42.047 42.059 -0.047 0.000 1.033 734 L HN 0.161 nan 8.230 nan 0.000 0.450 735 E N 1.926 122.147 120.200 0.035 0.000 2.292 735 E HA 0.031 4.381 4.350 -0.000 0.000 0.265 735 E C 0.365 177.008 176.600 0.071 0.000 1.093 735 E CA -0.174 56.261 56.400 0.058 0.000 0.922 735 E CB 0.598 30.325 29.700 0.045 0.000 1.001 735 E HN 0.194 nan 8.360 nan 0.000 0.444 736 T N 0.947 115.560 114.554 0.100 0.000 2.888 736 T HA 0.517 4.867 4.350 -0.000 0.000 0.283 736 T C 1.211 175.966 174.700 0.093 0.000 1.013 736 T CA -0.157 62.006 62.100 0.104 0.000 0.938 736 T CB 1.352 70.300 68.868 0.134 0.000 1.298 736 T HN 0.371 nan 8.240 nan 0.000 0.580 737 A N 0.368 123.238 122.820 0.084 0.000 1.873 737 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 737 A C 2.099 179.715 177.584 0.052 0.000 1.186 737 A CA 1.591 53.663 52.037 0.058 0.000 0.616 737 A CB -1.001 18.028 19.000 0.048 0.000 0.823 737 A HN 0.886 nan 8.150 nan 0.000 0.442 738 E N -0.814 119.440 120.200 0.089 0.000 2.035 738 E HA 0.196 4.546 4.350 -0.000 0.000 0.191 738 E C -0.111 176.463 176.600 -0.043 0.000 0.966 738 E CA 0.337 56.753 56.400 0.026 0.000 0.823 738 E CB -0.330 29.427 29.700 0.094 0.000 0.791 738 E HN 0.480 nan 8.360 nan 0.000 0.459 739 F N 1.744 121.699 119.950 0.008 0.000 2.418 739 F HA 0.224 4.751 4.527 -0.000 0.000 0.341 739 F C 1.076 176.880 175.800 0.007 0.000 1.120 739 F CA -0.717 57.288 58.000 0.007 0.000 1.232 739 F CB 0.775 39.779 39.000 0.006 0.000 1.175 739 F HN -0.097 nan 8.300 nan 0.000 0.569 740 S N 0.828 116.624 115.700 0.159 0.000 2.707 740 S HA 0.493 4.963 4.470 -0.000 0.000 0.276 740 S C 1.231 175.898 174.600 0.112 0.000 1.179 740 S CA -0.386 57.874 58.200 0.100 0.000 0.992 740 S CB 1.122 64.353 63.200 0.052 0.000 1.030 740 S HN 0.789 nan 8.310 nan 0.000 0.554 741 G N 0.811 109.654 108.800 0.072 0.000 2.459 741 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 741 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 741 G C 1.230 176.167 174.900 0.061 0.000 1.183 741 G CA 0.739 45.873 45.100 0.057 0.000 0.776 741 G HN 0.791 nan 8.290 nan 0.000 0.552 742 E N 1.347 121.584 120.200 0.062 0.000 2.118 742 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 742 E C 2.805 179.451 176.600 0.078 0.000 0.992 742 E CA 1.137 57.573 56.400 0.061 0.000 0.804 742 E CB -0.852 28.878 29.700 0.051 0.000 0.741 742 E HN 0.410 nan 8.360 nan 0.000 0.458 743 A N 1.452 124.339 122.820 0.112 0.000 1.933 743 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 743 A C 2.624 180.305 177.584 0.162 0.000 1.175 743 A CA 1.434 53.580 52.037 0.182 0.000 0.628 743 A CB -0.579 18.598 19.000 0.295 0.000 0.814 743 A HN 0.150 nan 8.150 nan 0.000 0.444 744 V N 0.597 120.571 119.914 0.100 0.000 2.453 744 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 744 V C 2.396 178.474 176.094 -0.027 0.000 1.048 744 V CA 1.343 63.635 62.300 -0.014 0.000 1.049 744 V CB -0.620 31.180 31.823 -0.039 0.000 0.672 744 V HN 0.495 nan 8.190 nan 0.000 0.457 745 I N 0.260 120.835 120.570 0.008 0.000 2.163 745 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 745 I C 2.630 178.764 176.117 0.028 0.000 1.085 745 I CA 1.530 62.837 61.300 0.012 0.000 1.347 745 I CB -1.314 36.711 38.000 0.041 0.000 1.044 745 I HN 0.360 nan 8.210 nan 0.000 0.408 746 E N 1.016 121.244 120.200 0.046 0.000 2.110 746 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 746 E C 2.326 178.955 176.600 0.048 0.000 0.988 746 E CA 1.348 57.782 56.400 0.057 0.000 0.804 746 E CB -0.673 29.064 29.700 0.063 0.000 0.745 746 E HN 0.554 nan 8.360 nan 0.000 0.458 747 G N 1.378 110.192 108.800 0.023 0.000 2.402 747 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 747 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 747 G C 1.771 176.666 174.900 -0.009 0.000 1.162 747 G CA 0.565 45.662 45.100 -0.005 0.000 0.777 747 G HN 0.207 nan 8.290 nan 0.000 0.539 748 I N 0.422 120.965 120.570 -0.045 0.000 2.286 748 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 748 I C 2.641 178.776 176.117 0.030 0.000 1.115 748 I CA 0.663 61.908 61.300 -0.091 0.000 1.392 748 I CB -0.145 37.724 38.000 -0.217 0.000 1.065 748 I HN 0.144 nan 8.210 nan 0.000 0.418 749 L N -0.005 121.274 121.223 0.094 0.000 2.109 749 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 749 L C 2.089 179.085 176.870 0.209 0.000 1.086 749 L CA 1.102 56.065 54.840 0.205 0.000 0.760 749 L CB -0.642 41.518 42.059 0.167 0.000 0.910 749 L HN 0.221 nan 8.230 nan 0.000 0.437 750 D N 0.418 120.895 120.400 0.128 0.000 2.117 750 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 750 D C 2.242 178.633 176.300 0.152 0.000 0.982 750 D CA 1.455 55.518 54.000 0.104 0.000 0.828 750 D CB -0.000 40.833 40.800 0.056 0.000 0.967 750 D HN 0.265 nan 8.370 nan 0.000 0.464 751 A N -0.052 122.867 122.820 0.165 0.000 1.972 751 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 751 A C 2.130 179.869 177.584 0.258 0.000 1.169 751 A CA 1.232 53.404 52.037 0.225 0.000 0.635 751 A CB -0.809 18.281 19.000 0.150 0.000 0.810 751 A HN 0.382 nan 8.150 nan 0.000 0.446 752 Y N 0.296 120.676 120.300 0.135 0.000 2.243 752 Y HA 0.157 4.707 4.550 -0.000 0.000 0.293 752 Y C 2.523 178.469 175.900 0.077 0.000 1.124 752 Y CA 0.785 58.954 58.100 0.115 0.000 1.159 752 Y CB -0.728 37.881 38.460 0.248 0.000 1.008 752 Y HN 0.259 nan 8.280 nan 0.000 0.527 753 A N 0.634 123.365 122.820 -0.147 0.000 1.940 753 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 753 A C 2.183 179.733 177.584 -0.058 0.000 1.176 753 A CA 1.704 53.609 52.037 -0.220 0.000 0.631 753 A CB -1.566 17.419 19.000 -0.024 0.000 0.814 753 A HN 0.606 nan 8.150 nan 0.000 0.446 754 F N 1.125 121.006 119.950 -0.114 0.000 2.102 754 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 754 F C 2.514 178.274 175.800 -0.067 0.000 1.105 754 F CA 0.959 58.927 58.000 -0.053 0.000 1.239 754 F CB -0.985 38.015 39.000 0.000 0.000 0.991 754 F HN 0.260 nan 8.300 nan 0.000 0.474 755 A N -0.015 122.698 122.820 -0.178 0.000 1.968 755 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 755 A C 2.392 179.826 177.584 -0.251 0.000 1.169 755 A CA 1.423 53.258 52.037 -0.335 0.000 0.638 755 A CB -1.314 17.359 19.000 -0.545 0.000 0.812 755 A HN 0.430 nan 8.150 nan 0.000 0.446 756 A N -1.032 121.611 122.820 -0.295 0.000 2.014 756 A HA 0.134 4.454 4.320 -0.000 0.000 0.218 756 A C 2.184 179.769 177.584 0.003 0.000 1.163 756 A CA 1.648 53.548 52.037 -0.227 0.000 0.652 756 A CB -0.511 18.205 19.000 -0.474 0.000 0.808 756 A HN 0.740 nan 8.150 nan 0.000 0.449 757 V N -0.540 119.391 119.914 0.028 0.000 2.949 757 V HA 0.104 4.224 4.120 -0.000 0.000 0.245 757 V C -0.108 176.126 176.094 0.233 0.000 1.086 757 V CA 1.248 63.616 62.300 0.114 0.000 1.097 757 V CB 0.175 32.035 31.823 0.063 0.000 0.762 757 V HN 0.507 nan 8.190 nan 0.000 0.470 758 D N -0.776 119.726 120.400 0.171 0.000 2.381 758 D HA 0.373 5.013 4.640 -0.000 0.000 0.235 758 D C -1.926 174.392 176.300 0.030 0.000 1.068 758 D CA -2.332 51.768 54.000 0.165 0.000 0.832 758 D CB 2.080 43.042 40.800 0.270 0.000 1.101 758 D HN 0.069 nan 8.370 nan 0.000 0.515 759 P HA -0.124 nan 4.420 nan 0.000 0.219 759 P C 0.730 177.975 177.300 -0.092 0.000 1.146 759 P CA 1.052 64.115 63.100 -0.060 0.000 0.808 759 P CB 0.049 31.628 31.700 -0.202 0.000 0.779 760 Y N -0.732 119.551 120.300 -0.028 0.000 2.224 760 Y HA -0.186 4.364 4.550 -0.000 0.000 0.289 760 Y C 2.715 178.554 175.900 -0.103 0.000 1.146 760 Y CA 1.173 59.246 58.100 -0.045 0.000 1.182 760 Y CB -0.339 38.115 38.460 -0.010 0.000 0.983 760 Y HN -0.189 nan 8.280 nan 0.000 0.524 761 R N 0.589 121.007 120.500 -0.136 0.000 2.127 761 R HA 0.036 4.376 4.340 -0.000 0.000 0.217 761 R C 2.154 178.389 176.300 -0.109 0.000 1.074 761 R CA 1.156 57.049 56.100 -0.344 0.000 0.991 761 R CB -0.661 28.935 30.300 -1.173 0.000 0.895 761 R HN 0.191 nan 8.270 nan 0.000 0.450 762 A N 0.576 123.362 122.820 -0.057 0.000 1.933 762 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 762 A C 2.361 180.121 177.584 0.293 0.000 1.175 762 A CA 1.693 53.764 52.037 0.058 0.000 0.628 762 A CB -1.033 17.968 19.000 0.003 0.000 0.814 762 A HN 0.477 nan 8.150 nan 0.000 0.444 763 A N -0.785 122.230 122.820 0.325 0.000 1.883 763 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 763 A C 2.327 180.050 177.584 0.230 0.000 1.186 763 A CA 2.410 54.629 52.037 0.302 0.000 0.624 763 A CB -1.286 17.748 19.000 0.057 0.000 0.822 763 A HN 0.454 nan 8.150 nan 0.000 0.444 764 T N -1.398 113.250 114.554 0.158 0.000 2.812 764 T HA -0.119 4.231 4.350 -0.000 0.000 0.264 764 T C 1.889 176.676 174.700 0.145 0.000 1.042 764 T CA 1.195 63.371 62.100 0.127 0.000 1.140 764 T CB -0.505 68.417 68.868 0.090 0.000 0.870 764 T HN 0.633 nan 8.240 nan 0.000 0.445 765 H N 1.978 121.086 119.070 0.064 0.000 2.290 765 H HA -0.094 4.462 4.556 -0.000 0.000 0.298 765 H C 1.954 177.333 175.328 0.085 0.000 1.087 765 H CA 1.727 57.817 56.048 0.069 0.000 1.291 765 H CB -0.109 29.687 29.762 0.057 0.000 1.369 765 H HN 0.185 nan 8.280 nan 0.000 0.492 766 N N 0.935 119.772 118.700 0.228 0.000 2.244 766 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 766 N C 2.014 177.581 175.510 0.096 0.000 1.016 766 N CA 0.443 53.566 53.050 0.122 0.000 0.866 766 N CB -0.276 38.264 38.487 0.089 0.000 0.980 766 N HN 0.342 nan 8.380 nan 0.000 0.430 767 K N 1.237 121.734 120.400 0.161 0.000 2.057 767 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 767 K C 1.847 178.487 176.600 0.066 0.000 1.049 767 K CA 1.281 57.654 56.287 0.144 0.000 0.931 767 K CB -0.581 31.999 32.500 0.134 0.000 0.714 767 K HN 0.192 nan 8.250 nan 0.000 0.440 768 G N 1.575 110.392 108.800 0.027 0.000 2.422 768 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 768 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 768 G C 1.736 176.629 174.900 -0.011 0.000 1.146 768 G CA 0.769 45.864 45.100 -0.008 0.000 0.769 768 G HN 0.302 nan 8.290 nan 0.000 0.547 769 I N 0.654 121.212 120.570 -0.020 0.000 2.226 769 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 769 I C 2.704 178.821 176.117 0.001 0.000 1.100 769 I CA 0.903 62.200 61.300 -0.005 0.000 1.374 769 I CB -0.203 37.795 38.000 -0.003 0.000 1.057 769 I HN 0.113 nan 8.210 nan 0.000 0.413 770 M N 0.103 119.710 119.600 0.013 0.000 2.296 770 M HA -0.132 4.348 4.480 -0.000 0.000 0.265 770 M C 1.758 178.062 176.300 0.007 0.000 1.064 770 M CA 1.358 56.672 55.300 0.025 0.000 1.109 770 M CB -1.723 30.926 32.600 0.081 0.000 1.396 770 M HN 0.202 nan 8.290 nan 0.000 0.430 771 N N 0.651 119.354 118.700 0.005 0.000 2.348 771 N HA -0.080 4.660 4.740 -0.000 0.000 0.185 771 N C 1.786 177.280 175.510 -0.027 0.000 1.019 771 N CA 1.489 54.532 53.050 -0.012 0.000 0.880 771 N CB -0.433 38.053 38.487 -0.002 0.000 0.965 771 N HN 0.521 nan 8.380 nan 0.000 0.437 772 G N -0.448 108.339 108.800 -0.022 0.000 2.576 772 G HA2 0.070 4.030 3.960 -0.000 0.000 0.210 772 G HA3 0.070 4.030 3.960 -0.000 0.000 0.210 772 G C 1.528 176.382 174.900 -0.076 0.000 1.143 772 G CA -0.109 44.967 45.100 -0.041 0.000 0.819 772 G HN 0.197 nan 8.290 nan 0.000 0.534 773 I N 1.025 121.562 120.570 -0.056 0.000 2.233 773 I HA -0.063 4.107 4.170 -0.000 0.000 0.243 773 I C 2.226 178.315 176.117 -0.046 0.000 1.093 773 I CA 1.017 62.282 61.300 -0.059 0.000 1.380 773 I CB -0.193 37.787 38.000 -0.032 0.000 1.067 773 I HN -0.004 nan 8.210 nan 0.000 0.413 774 D N 1.099 121.482 120.400 -0.029 0.000 2.116 774 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 774 D C -0.534 175.717 176.300 -0.082 0.000 0.998 774 D CA 1.636 55.619 54.000 -0.029 0.000 0.836 774 D CB -1.495 39.266 40.800 -0.065 0.000 0.951 774 D HN 0.212 nan 8.370 nan 0.000 0.449 775 P HA -0.120 nan 4.420 nan 0.000 0.216 775 P C 1.560 178.775 177.300 -0.141 0.000 1.150 775 P CA 0.714 63.730 63.100 -0.140 0.000 0.837 775 P CB 0.036 31.655 31.700 -0.135 0.000 0.786 776 L N -1.291 119.851 121.223 -0.135 0.000 2.141 776 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 776 L C 1.896 178.714 176.870 -0.087 0.000 1.094 776 L CA 1.793 56.547 54.840 -0.144 0.000 0.763 776 L CB -1.018 40.941 42.059 -0.168 0.000 0.908 776 L HN -0.135 nan 8.230 nan 0.000 0.437 777 I N -1.219 119.327 120.570 -0.040 0.000 2.286 777 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 777 I C 2.500 178.654 176.117 0.060 0.000 1.104 777 I CA 0.997 62.312 61.300 0.024 0.000 1.397 777 I CB -1.242 36.810 38.000 0.087 0.000 1.072 777 I HN 0.068 nan 8.210 nan 0.000 0.417 778 V N 1.496 121.440 119.914 0.050 0.000 2.407 778 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 778 V C 2.820 178.924 176.094 0.017 0.000 1.055 778 V CA 1.658 64.003 62.300 0.075 0.000 1.049 778 V CB -1.127 30.672 31.823 -0.040 0.000 0.662 778 V HN 0.432 nan 8.190 nan 0.000 0.455 779 A N 0.839 123.630 122.820 -0.048 0.000 1.930 779 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 779 A C 2.373 179.938 177.584 -0.032 0.000 1.175 779 A CA 2.228 54.228 52.037 -0.063 0.000 0.627 779 A CB -0.872 18.019 19.000 -0.183 0.000 0.815 779 A HN 0.622 nan 8.150 nan 0.000 0.443 780 T N -3.848 110.690 114.554 -0.027 0.000 3.160 780 T HA 0.369 4.719 4.350 -0.000 0.000 0.257 780 T C 1.357 176.061 174.700 0.006 0.000 1.147 780 T CA 1.041 63.133 62.100 -0.013 0.000 1.064 780 T CB -0.156 68.700 68.868 -0.019 0.000 0.949 780 T HN 1.700 nan 8.240 nan 0.000 0.526 781 G N 1.348 110.160 108.800 0.020 0.000 2.143 781 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 781 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 781 G C -0.077 174.864 174.900 0.069 0.000 0.991 781 G CA -0.197 44.936 45.100 0.054 0.000 0.689 781 G HN 0.591 nan 8.290 nan 0.000 0.522 782 N N 0.531 119.273 118.700 0.069 0.000 2.495 782 N HA 0.274 5.014 4.740 -0.000 0.000 0.280 782 N C -0.608 174.950 175.510 0.079 0.000 1.168 782 N CA -0.424 52.660 53.050 0.056 0.000 0.978 782 N CB 0.856 39.367 38.487 0.040 0.000 1.191 782 N HN 0.241 nan 8.380 nan 0.000 0.497 783 D N 1.592 121.997 120.400 0.008 0.000 2.348 783 D HA -0.048 4.592 4.640 -0.000 0.000 0.259 783 D C 1.040 177.324 176.300 -0.026 0.000 1.296 783 D CA -0.299 53.648 54.000 -0.089 0.000 0.931 783 D CB 0.194 40.920 40.800 -0.124 0.000 1.067 783 D HN 0.559 nan 8.370 nan 0.000 0.503 784 W N 5.258 126.557 121.300 -0.001 0.000 2.425 784 W HA -0.013 4.647 4.660 0.000 0.000 0.277 784 W C 1.570 178.097 176.519 0.012 0.000 1.231 784 W CA 0.206 57.551 57.345 0.000 0.000 1.248 784 W CB -0.370 29.088 29.460 -0.002 0.000 1.117 784 W HN 0.283 nan 8.180 nan 0.000 0.568 785 R N 0.753 121.038 120.500 -0.359 0.000 2.115 785 R HA 0.023 4.363 4.340 -0.000 0.000 0.226 785 R C 2.625 178.893 176.300 -0.052 0.000 1.100 785 R CA 1.643 57.619 56.100 -0.206 0.000 0.980 785 R CB -0.731 29.325 30.300 -0.406 0.000 0.875 785 R HN 0.296 nan 8.270 nan 0.000 0.445 786 A N 0.437 123.218 122.820 -0.067 0.000 1.898 786 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 786 A C 2.254 179.857 177.584 0.032 0.000 1.181 786 A CA 1.238 53.265 52.037 -0.017 0.000 0.620 786 A CB -0.431 18.552 19.000 -0.028 0.000 0.819 786 A HN 0.109 nan 8.150 nan 0.000 0.442 787 V N 0.298 120.243 119.914 0.052 0.000 2.343 787 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 787 V C 2.533 178.691 176.094 0.107 0.000 1.051 787 V CA 2.071 64.413 62.300 0.070 0.000 1.036 787 V CB -0.708 31.166 31.823 0.085 0.000 0.654 787 V HN 0.519 nan 8.190 nan 0.000 0.451 788 E N 0.341 120.638 120.200 0.162 0.000 2.072 788 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 788 E C 2.388 179.155 176.600 0.279 0.000 0.985 788 E CA 1.487 58.039 56.400 0.254 0.000 0.801 788 E CB -0.391 29.472 29.700 0.272 0.000 0.750 788 E HN 0.571 nan 8.360 nan 0.000 0.452 789 A N 1.018 123.936 122.820 0.164 0.000 1.902 789 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 789 A C 2.462 180.135 177.584 0.147 0.000 1.181 789 A CA 1.874 53.992 52.037 0.136 0.000 0.623 789 A CB -0.956 18.085 19.000 0.070 0.000 0.818 789 A HN 0.334 nan 8.150 nan 0.000 0.443 790 G N -0.970 107.898 108.800 0.112 0.000 2.448 790 G HA2 0.140 4.100 3.960 -0.000 0.000 0.218 790 G HA3 0.140 4.100 3.960 -0.000 0.000 0.218 790 G C 1.595 176.560 174.900 0.109 0.000 1.135 790 G CA 1.255 46.414 45.100 0.098 0.000 0.784 790 G HN 0.724 nan 8.290 nan 0.000 0.543 791 A N 0.797 123.679 122.820 0.102 0.000 1.840 791 A HA 0.040 4.360 4.320 -0.000 0.000 0.214 791 A C 2.082 179.708 177.584 0.070 0.000 1.198 791 A CA 1.710 53.776 52.037 0.048 0.000 0.608 791 A CB -0.719 18.263 19.000 -0.030 0.000 0.839 791 A HN 0.412 nan 8.150 nan 0.000 0.443 792 H N -0.368 118.802 119.070 0.166 0.000 2.389 792 H HA 0.100 4.656 4.556 -0.000 0.000 0.299 792 H C 2.366 177.829 175.328 0.225 0.000 1.081 792 H CA 1.460 57.648 56.048 0.233 0.000 1.345 792 H CB -0.078 29.823 29.762 0.233 0.000 1.393 792 H HN 0.516 nan 8.280 nan 0.000 0.520 793 A N 0.103 123.094 122.820 0.286 0.000 1.933 793 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 793 A C 2.006 179.707 177.584 0.195 0.000 1.175 793 A CA 1.431 53.595 52.037 0.211 0.000 0.628 793 A CB -0.839 18.263 19.000 0.169 0.000 0.814 793 A HN 0.561 nan 8.150 nan 0.000 0.444 794 Y N 0.405 120.743 120.300 0.064 0.000 2.439 794 Y HA 0.102 4.652 4.550 -0.000 0.000 0.292 794 Y C 2.427 178.320 175.900 -0.012 0.000 1.130 794 Y CA 0.558 58.672 58.100 0.025 0.000 1.254 794 Y CB -0.255 38.211 38.460 0.010 0.000 1.000 794 Y HN 0.301 nan 8.280 nan 0.000 0.554 795 A N -0.954 121.873 122.820 0.012 0.000 2.119 795 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 795 A C 1.610 179.054 177.584 -0.233 0.000 1.153 795 A CA 1.122 53.044 52.037 -0.193 0.000 0.692 795 A CB -1.246 17.546 19.000 -0.347 0.000 0.799 795 A HN 0.650 nan 8.150 nan 0.000 0.458 796 C N -1.185 118.081 119.300 -0.056 0.000 2.660 796 C HA 0.530 4.990 4.460 -0.000 0.000 0.265 796 C C 1.601 176.585 174.990 -0.011 0.000 1.573 796 C CA -0.272 58.749 59.018 0.005 0.000 1.751 796 C CB -1.436 26.409 27.740 0.174 0.000 3.033 796 C HN 0.651 nan 8.230 nan 0.000 0.511 797 R N 1.192 121.636 120.500 -0.094 0.000 2.235 797 R HA -0.003 4.337 4.340 -0.000 0.000 0.213 797 R C 1.198 177.460 176.300 -0.062 0.000 1.059 797 R CA 1.640 57.686 56.100 -0.090 0.000 0.997 797 R CB -0.470 29.705 30.300 -0.208 0.000 0.884 797 R HN 0.592 nan 8.270 nan 0.000 0.462 798 S N -0.501 115.168 115.700 -0.052 0.000 2.573 798 S HA 0.310 4.780 4.470 -0.000 0.000 0.244 798 S C 1.073 175.692 174.600 0.031 0.000 0.984 798 S CA -0.188 58.001 58.200 -0.017 0.000 1.001 798 S CB 0.613 63.797 63.200 -0.026 0.000 0.788 798 S HN 0.576 nan 8.310 nan 0.000 0.456 799 G N 1.218 110.041 108.800 0.039 0.000 2.166 799 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 799 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 799 G C -0.097 174.879 174.900 0.127 0.000 0.986 799 G CA 0.619 45.757 45.100 0.063 0.000 0.683 799 G HN 0.858 nan 8.290 nan 0.000 0.527 800 H N -1.692 117.382 119.070 0.006 0.000 3.017 800 H HA 0.333 4.889 4.556 -0.000 0.000 0.340 800 H C -1.102 174.246 175.328 0.033 0.000 1.014 800 H CA -0.861 55.198 56.048 0.019 0.000 1.341 800 H CB 1.120 30.877 29.762 -0.008 0.000 1.739 800 H HN 0.118 nan 8.280 nan 0.000 0.506 801 Y N 4.996 125.010 120.300 -0.477 0.000 2.697 801 Y HA 0.291 4.841 4.550 -0.000 0.000 0.349 801 Y C 0.178 175.821 175.900 -0.429 0.000 1.120 801 Y CA 0.930 58.821 58.100 -0.348 0.000 1.468 801 Y CB -0.037 38.261 38.460 -0.268 0.000 1.182 801 Y HN 0.704 nan 8.280 nan 0.000 0.525 802 G N 2.759 111.234 108.800 -0.542 0.000 3.075 802 G HA2 0.342 4.302 3.960 -0.000 0.000 0.253 802 G HA3 0.342 4.302 3.960 -0.000 0.000 0.253 802 G C -1.027 173.641 174.900 -0.385 0.000 1.353 802 G CA -0.983 43.913 45.100 -0.339 0.000 1.051 802 G HN 0.511 nan 8.290 nan 0.000 0.553 803 S N -1.324 114.263 115.700 -0.189 0.000 2.564 803 S HA 0.196 4.666 4.470 -0.000 0.000 0.278 803 S C 1.436 176.039 174.600 0.004 0.000 1.333 803 S CA -0.586 57.571 58.200 -0.072 0.000 1.048 803 S CB 0.570 63.761 63.200 -0.014 0.000 0.900 803 S HN 0.373 nan 8.310 nan 0.000 0.505 804 L N 2.966 124.233 121.223 0.073 0.000 2.209 804 L HA 0.097 4.437 4.340 -0.000 0.000 0.207 804 L C 1.375 178.296 176.870 0.085 0.000 1.094 804 L CA 0.570 55.448 54.840 0.063 0.000 0.790 804 L CB -0.328 41.757 42.059 0.043 0.000 0.932 804 L HN 0.721 nan 8.230 nan 0.000 0.447 805 T N -2.693 111.952 114.554 0.152 0.000 2.912 805 T HA 0.477 4.827 4.350 -0.000 0.000 0.280 805 T C 0.016 174.659 174.700 -0.096 0.000 0.989 805 T CA -0.525 61.583 62.100 0.014 0.000 0.995 805 T CB 1.720 70.639 68.868 0.084 0.000 1.077 805 T HN 0.124 nan 8.240 nan 0.000 0.531 806 T N -1.187 113.071 114.554 -0.494 0.000 2.881 806 T HA 0.572 4.922 4.350 -0.000 0.000 0.290 806 T C -1.747 172.279 174.700 -1.124 0.000 1.000 806 T CA -0.878 60.790 62.100 -0.720 0.000 0.978 806 T CB 0.704 69.360 68.868 -0.354 0.000 0.997 806 T HN 0.770 nan 8.240 nan 0.000 0.443 807 W N 2.036 122.691 121.300 -1.074 0.000 2.475 807 W HA 0.604 5.264 4.660 -0.000 0.000 0.320 807 W C 0.145 176.460 176.519 -0.341 0.000 1.022 807 W CA -0.534 56.493 57.345 -0.531 0.000 1.240 807 W CB 1.424 30.685 29.460 -0.332 0.000 1.328 807 W HN 0.749 nan 8.180 nan 0.000 0.439 808 E N 1.408 121.609 120.200 0.001 0.000 2.378 808 E HA 0.457 4.807 4.350 -0.000 0.000 0.265 808 E C -1.130 175.525 176.600 0.090 0.000 0.932 808 E CA -1.507 54.921 56.400 0.046 0.000 0.795 808 E CB 2.458 32.153 29.700 -0.010 0.000 1.296 808 E HN 0.139 nan 8.360 nan 0.000 0.438 809 K N 2.384 122.830 120.400 0.077 0.000 2.527 809 K HA 0.116 4.436 4.320 -0.000 0.000 0.240 809 K C -1.101 175.522 176.600 0.037 0.000 0.989 809 K CA -0.641 55.688 56.287 0.071 0.000 0.985 809 K CB 0.410 32.953 32.500 0.072 0.000 1.221 809 K HN 0.491 nan 8.250 nan 0.000 0.458 810 D N 2.555 122.972 120.400 0.028 0.000 2.406 810 D HA -0.142 4.498 4.640 -0.000 0.000 0.234 810 D C 0.581 176.863 176.300 -0.030 0.000 1.196 810 D CA 0.034 54.032 54.000 -0.003 0.000 0.881 810 D CB 0.527 41.324 40.800 -0.005 0.000 1.205 810 D HN 0.609 nan 8.370 nan 0.000 0.453 811 N N -0.026 118.653 118.700 -0.035 0.000 2.666 811 N HA -0.189 4.551 4.740 -0.000 0.000 0.194 811 N C 0.449 175.910 175.510 -0.081 0.000 1.220 811 N CA 0.420 53.445 53.050 -0.042 0.000 0.928 811 N CB -0.515 37.954 38.487 -0.030 0.000 0.997 811 N HN 0.551 nan 8.380 nan 0.000 0.447 812 N N -0.886 117.732 118.700 -0.137 0.000 2.205 812 N HA 0.090 4.830 4.740 -0.000 0.000 0.201 812 N C 0.636 175.932 175.510 -0.358 0.000 1.128 812 N CA 0.497 53.389 53.050 -0.264 0.000 0.867 812 N CB 0.280 38.551 38.487 -0.359 0.000 0.996 812 N HN 0.426 nan 8.380 nan 0.000 0.503 813 G N 0.569 109.259 108.800 -0.184 0.000 2.268 813 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.240 813 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.240 813 G C -0.078 174.831 174.900 0.014 0.000 1.010 813 G CA 0.139 45.187 45.100 -0.086 0.000 0.618 813 G HN 0.565 nan 8.290 nan 0.000 0.516 814 H N -0.419 118.658 119.070 0.012 0.000 2.679 814 H HA 0.468 5.024 4.556 -0.000 0.000 0.369 814 H C 0.182 175.528 175.328 0.031 0.000 1.178 814 H CA -0.409 55.647 56.048 0.013 0.000 1.419 814 H CB 1.401 31.163 29.762 0.001 0.000 1.458 814 H HN 0.243 nan 8.280 nan 0.000 0.605 815 L N 3.447 124.780 121.223 0.184 0.000 2.260 815 L HA 0.231 4.571 4.340 -0.000 0.000 0.289 815 L C -0.756 176.226 176.870 0.187 0.000 1.057 815 L CA -0.505 54.438 54.840 0.173 0.000 0.811 815 L CB 0.471 42.619 42.059 0.148 0.000 1.184 815 L HN 0.460 nan 8.230 nan 0.000 0.429 816 V N 2.720 122.722 119.914 0.145 0.000 2.417 816 V HA 1.006 5.126 4.120 -0.000 0.000 0.291 816 V C 0.240 176.248 176.094 -0.144 0.000 1.024 816 V CA -0.112 62.204 62.300 0.026 0.000 0.861 816 V CB 0.812 32.624 31.823 -0.018 0.000 0.985 816 V HN 0.843 nan 8.190 nan 0.000 0.436 817 G N 2.736 111.275 108.800 -0.435 0.000 2.481 817 G HA2 0.829 4.789 3.960 -0.000 0.000 0.315 817 G HA3 0.829 4.789 3.960 -0.000 0.000 0.315 817 G C -0.431 174.012 174.900 -0.761 0.000 1.231 817 G CA -0.101 44.238 45.100 -1.268 0.000 0.968 817 G HN 1.304 nan 8.290 nan 0.000 0.482 818 T N -2.055 112.072 114.554 -0.713 0.000 2.865 818 T HA 0.742 5.092 4.350 -0.000 0.000 0.294 818 T C -1.538 172.994 174.700 -0.279 0.000 1.119 818 T CA -0.858 61.026 62.100 -0.360 0.000 1.007 818 T CB 2.009 70.737 68.868 -0.235 0.000 1.225 818 T HN 1.119 nan 8.240 nan 0.000 0.515 819 L N 0.613 121.756 121.223 -0.134 0.000 2.562 819 L HA 0.693 5.033 4.340 -0.000 0.000 0.266 819 L C -1.293 175.557 176.870 -0.034 0.000 0.949 819 L CA -0.356 54.445 54.840 -0.066 0.000 0.879 819 L CB 1.795 43.835 42.059 -0.032 0.000 1.278 819 L HN 1.045 nan 8.230 nan 0.000 0.404 820 E N 6.388 126.587 120.200 -0.001 0.000 2.260 820 E HA 0.780 5.130 4.350 -0.000 0.000 0.266 820 E C -1.451 175.151 176.600 0.004 0.000 0.887 820 E CA -0.535 55.867 56.400 0.002 0.000 0.777 820 E CB 1.343 31.068 29.700 0.042 0.000 1.205 820 E HN 0.741 nan 8.360 nan 0.000 0.414 821 M N 1.278 120.782 119.600 -0.159 0.000 2.732 821 M HA 0.549 5.029 4.480 -0.000 0.000 0.272 821 M C -2.948 173.122 176.300 -0.382 0.000 1.203 821 M CA -2.237 52.855 55.300 -0.346 0.000 0.841 821 M CB 1.927 34.458 32.600 -0.115 0.000 1.685 821 M HN 0.041 nan 8.290 nan 0.000 0.492 822 P HA 0.248 nan 4.420 nan 0.000 0.267 822 P C -1.011 176.200 177.300 -0.148 0.000 1.205 822 P CA 0.128 63.061 63.100 -0.278 0.000 0.765 822 P CB 0.354 31.925 31.700 -0.216 0.000 0.828 823 M N 6.048 125.580 119.600 -0.113 0.000 2.389 823 M HA 0.309 4.789 4.480 -0.000 0.000 0.206 823 M C -2.587 173.681 176.300 -0.052 0.000 0.976 823 M CA -2.567 52.689 55.300 -0.073 0.000 0.648 823 M CB 1.130 33.685 32.600 -0.075 0.000 1.474 823 M HN 0.012 nan 8.290 nan 0.000 0.398 824 P HA 0.183 nan 4.420 nan 0.000 0.260 824 P C -0.825 176.465 177.300 -0.016 0.000 1.651 824 P CA 0.116 63.202 63.100 -0.024 0.000 1.139 824 P CB 0.570 32.264 31.700 -0.011 0.000 1.756 825 V N 2.864 122.766 119.914 -0.020 0.000 2.914 825 V HA 0.907 5.027 4.120 -0.000 0.000 0.314 825 V C -0.071 176.014 176.094 -0.015 0.000 1.084 825 V CA -0.507 61.785 62.300 -0.014 0.000 0.963 825 V CB 2.376 34.187 31.823 -0.020 0.000 1.025 825 V HN 0.573 nan 8.190 nan 0.000 0.432 826 G N 2.651 111.445 108.800 -0.009 0.000 3.105 826 G HA2 0.613 4.573 3.960 -0.000 0.000 0.277 826 G HA3 0.613 4.573 3.960 -0.000 0.000 0.277 826 G C -0.531 174.365 174.900 -0.007 0.000 1.375 826 G CA -0.360 44.735 45.100 -0.009 0.000 0.962 826 G HN 0.766 nan 8.290 nan 0.000 0.541 827 L N -0.805 120.415 121.223 -0.004 0.000 3.154 827 L HA 0.160 4.500 4.340 -0.000 0.000 0.280 827 L C 1.708 178.580 176.870 0.003 0.000 1.134 827 L CA 0.277 55.116 54.840 -0.002 0.000 1.037 827 L CB 0.919 42.975 42.059 -0.006 0.000 1.571 827 L HN 0.422 nan 8.230 nan 0.000 0.576 828 V N -2.847 117.068 119.914 0.002 0.000 3.376 828 V HA 0.465 4.585 4.120 -0.000 0.000 0.313 828 V C 1.067 177.164 176.094 0.006 0.000 1.393 828 V CA 0.005 62.307 62.300 0.004 0.000 1.125 828 V CB -0.591 31.233 31.823 0.002 0.000 1.037 828 V HN 0.132 nan 8.190 nan 0.000 0.440 829 G N 0.672 109.476 108.800 0.007 0.000 2.744 829 G HA2 0.376 4.336 3.960 -0.000 0.000 0.257 829 G HA3 0.376 4.336 3.960 -0.000 0.000 0.257 829 G C 1.022 175.930 174.900 0.013 0.000 1.244 829 G CA 0.165 45.269 45.100 0.007 0.000 0.916 829 G HN 0.534 nan 8.290 nan 0.000 0.564 830 G N -0.054 108.752 108.800 0.011 0.000 2.484 830 G HA2 0.061 4.021 3.960 -0.000 0.000 0.215 830 G HA3 0.061 4.021 3.960 -0.000 0.000 0.215 830 G C 1.998 176.915 174.900 0.028 0.000 1.219 830 G CA 1.807 46.915 45.100 0.014 0.000 0.791 830 G HN 1.015 nan 8.290 nan 0.000 0.550 831 A N -0.121 122.721 122.820 0.037 0.000 2.014 831 A HA 0.087 4.407 4.320 -0.000 0.000 0.218 831 A C 2.473 180.110 177.584 0.088 0.000 1.163 831 A CA 2.236 54.313 52.037 0.068 0.000 0.652 831 A CB -0.698 18.348 19.000 0.075 0.000 0.808 831 A HN 0.313 nan 8.150 nan 0.000 0.449 832 T N -0.282 114.308 114.554 0.059 0.000 2.788 832 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 832 T C 1.975 176.709 174.700 0.057 0.000 1.044 832 T CA 1.844 63.975 62.100 0.052 0.000 1.139 832 T CB -0.090 68.795 68.868 0.029 0.000 0.867 832 T HN 0.366 nan 8.240 nan 0.000 0.454 833 K N 0.797 121.226 120.400 0.048 0.000 2.137 833 K HA 0.046 4.366 4.320 -0.000 0.000 0.202 833 K C 2.597 179.228 176.600 0.052 0.000 1.052 833 K CA 1.059 57.371 56.287 0.041 0.000 0.961 833 K CB -0.440 32.075 32.500 0.026 0.000 0.741 833 K HN 0.496 nan 8.250 nan 0.000 0.452 834 T N -1.778 112.811 114.554 0.059 0.000 3.023 834 T HA -0.044 4.306 4.350 -0.000 0.000 0.266 834 T C 0.698 175.440 174.700 0.070 0.000 1.093 834 T CA 0.401 62.529 62.100 0.048 0.000 1.129 834 T CB -0.225 68.660 68.868 0.028 0.000 0.899 834 T HN 0.009 nan 8.240 nan 0.000 0.491 835 H N 2.563 121.646 119.070 0.022 0.000 2.652 835 H HA 0.329 4.885 4.556 -0.000 0.000 0.298 835 H C -2.042 173.297 175.328 0.019 0.000 1.076 835 H CA -2.626 53.438 56.048 0.027 0.000 1.360 835 H CB 1.846 31.635 29.762 0.044 0.000 1.421 835 H HN -0.011 nan 8.280 nan 0.000 0.464 836 P HA -0.155 nan 4.420 nan 0.000 0.216 836 P C 1.577 178.976 177.300 0.166 0.000 1.150 836 P CA 1.147 64.350 63.100 0.171 0.000 0.843 836 P CB 0.392 32.148 31.700 0.093 0.000 0.787 837 L N -1.832 119.550 121.223 0.265 0.000 2.209 837 L HA 0.007 4.347 4.340 -0.000 0.000 0.207 837 L C 2.412 179.251 176.870 -0.051 0.000 1.094 837 L CA 0.956 55.790 54.840 -0.010 0.000 0.790 837 L CB -0.982 41.001 42.059 -0.127 0.000 0.932 837 L HN -0.064 nan 8.230 nan 0.000 0.447 838 A N -0.401 122.356 122.820 -0.104 0.000 1.940 838 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 838 A C 2.245 179.838 177.584 0.015 0.000 1.176 838 A CA 1.342 53.352 52.037 -0.045 0.000 0.631 838 A CB -0.310 18.690 19.000 0.000 0.000 0.814 838 A HN 0.370 nan 8.150 nan 0.000 0.446 839 Q N -1.153 118.669 119.800 0.036 0.000 2.123 839 Q HA -0.093 4.247 4.340 -0.000 0.000 0.199 839 Q C 2.079 178.091 176.000 0.021 0.000 0.966 839 Q CA 1.212 57.032 55.803 0.028 0.000 0.845 839 Q CB -0.424 28.333 28.738 0.033 0.000 0.907 839 Q HN 0.603 nan 8.270 nan 0.000 0.439 840 L N 0.539 121.775 121.223 0.021 0.000 2.093 840 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 840 L C 2.138 179.037 176.870 0.048 0.000 1.085 840 L CA 1.500 56.351 54.840 0.018 0.000 0.755 840 L CB -0.517 41.535 42.059 -0.011 0.000 0.904 840 L HN -0.028 nan 8.230 nan 0.000 0.435 841 S N -0.477 115.268 115.700 0.075 0.000 2.368 841 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 841 S C 1.884 176.499 174.600 0.024 0.000 1.030 841 S CA 1.587 59.840 58.200 0.089 0.000 0.999 841 S CB -0.378 62.867 63.200 0.074 0.000 0.844 841 S HN 0.466 nan 8.310 nan 0.000 0.459 842 L N 0.733 121.963 121.223 0.012 0.000 2.141 842 L HA -0.041 4.299 4.340 -0.000 0.000 0.209 842 L C 2.654 179.522 176.870 -0.003 0.000 1.094 842 L CA 1.105 55.943 54.840 -0.004 0.000 0.763 842 L CB -0.413 41.645 42.059 -0.001 0.000 0.908 842 L HN 0.230 nan 8.230 nan 0.000 0.437 843 R N 0.742 121.245 120.500 0.005 0.000 2.092 843 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 843 R C 2.287 178.588 176.300 0.001 0.000 1.119 843 R CA 1.209 57.310 56.100 0.002 0.000 0.970 843 R CB -0.093 30.209 30.300 0.004 0.000 0.864 843 R HN 0.288 nan 8.270 nan 0.000 0.440 844 I N 0.626 121.201 120.570 0.009 0.000 2.315 844 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 844 I C 2.022 178.128 176.117 -0.017 0.000 1.117 844 I CA 1.041 62.343 61.300 0.004 0.000 1.404 844 I CB -0.144 37.873 38.000 0.028 0.000 1.071 844 I HN 0.237 nan 8.210 nan 0.000 0.419 845 L N 0.430 121.637 121.223 -0.026 0.000 2.093 845 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 845 L C 1.829 178.679 176.870 -0.033 0.000 1.085 845 L CA 1.215 56.029 54.840 -0.044 0.000 0.755 845 L CB -0.758 41.268 42.059 -0.055 0.000 0.904 845 L HN 0.524 nan 8.230 nan 0.000 0.435 846 G N 0.001 108.788 108.800 -0.022 0.000 2.148 846 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.254 846 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.254 846 G C 0.418 175.307 174.900 -0.017 0.000 0.981 846 G CA 0.240 45.331 45.100 -0.016 0.000 0.670 846 G HN 0.298 nan 8.290 nan 0.000 0.528 847 V N -2.356 117.544 119.914 -0.023 0.000 2.740 847 V HA 0.629 4.749 4.120 -0.000 0.000 0.303 847 V C 1.188 177.272 176.094 -0.017 0.000 1.054 847 V CA 0.322 62.608 62.300 -0.023 0.000 1.106 847 V CB 1.416 33.220 31.823 -0.032 0.000 0.957 847 V HN 0.062 nan 8.190 nan 0.000 0.486 848 K N 1.880 122.271 120.400 -0.015 0.000 2.391 848 K HA 0.226 4.546 4.320 -0.000 0.000 0.197 848 K C 0.711 177.304 176.600 -0.012 0.000 1.087 848 K CA 0.906 57.186 56.287 -0.011 0.000 1.012 848 K CB 0.750 33.245 32.500 -0.009 0.000 0.925 848 K HN 1.030 nan 8.250 nan 0.000 0.547 849 T N -3.729 110.815 114.554 -0.015 0.000 2.887 849 T HA 0.632 4.982 4.350 -0.000 0.000 0.292 849 T C 1.044 175.732 174.700 -0.020 0.000 1.087 849 T CA -0.355 61.736 62.100 -0.016 0.000 1.009 849 T CB 2.007 70.866 68.868 -0.016 0.000 1.203 849 T HN -0.112 nan 8.240 nan 0.000 0.518 850 A N 0.281 123.089 122.820 -0.020 0.000 1.898 850 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 850 A C 2.224 179.790 177.584 -0.030 0.000 1.181 850 A CA 0.974 52.997 52.037 -0.023 0.000 0.620 850 A CB -0.870 18.117 19.000 -0.021 0.000 0.819 850 A HN 0.716 nan 8.150 nan 0.000 0.442 851 Q N -0.311 119.471 119.800 -0.029 0.000 2.224 851 Q HA -0.046 4.294 4.340 -0.000 0.000 0.203 851 Q C 2.283 178.262 176.000 -0.035 0.000 0.970 851 Q CA 1.381 57.164 55.803 -0.034 0.000 0.865 851 Q CB -0.761 27.959 28.738 -0.031 0.000 0.922 851 Q HN 0.667 nan 8.270 nan 0.000 0.445 852 A N 0.596 123.398 122.820 -0.031 0.000 1.898 852 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 852 A C 2.079 179.636 177.584 -0.044 0.000 1.181 852 A CA 1.226 53.243 52.037 -0.032 0.000 0.620 852 A CB -0.522 18.462 19.000 -0.026 0.000 0.819 852 A HN 0.345 nan 8.150 nan 0.000 0.442 853 L N -0.427 120.768 121.223 -0.046 0.000 2.156 853 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 853 L C 2.551 179.380 176.870 -0.068 0.000 1.095 853 L CA 1.916 56.721 54.840 -0.060 0.000 0.770 853 L CB -0.689 41.340 42.059 -0.049 0.000 0.914 853 L HN 0.313 nan 8.230 nan 0.000 0.439 854 A N -0.609 122.178 122.820 -0.057 0.000 1.902 854 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 854 A C 2.168 179.712 177.584 -0.066 0.000 1.181 854 A CA 1.777 53.778 52.037 -0.060 0.000 0.623 854 A CB -0.599 18.369 19.000 -0.053 0.000 0.818 854 A HN 0.596 nan 8.150 nan 0.000 0.443 855 E N -0.399 119.766 120.200 -0.058 0.000 2.110 855 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 855 E C 1.826 178.381 176.600 -0.074 0.000 0.988 855 E CA 1.123 57.492 56.400 -0.052 0.000 0.804 855 E CB -0.252 29.427 29.700 -0.034 0.000 0.745 855 E HN 0.709 nan 8.360 nan 0.000 0.458 856 I N 0.861 121.371 120.570 -0.100 0.000 2.353 856 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 856 I C 2.507 178.498 176.117 -0.211 0.000 1.119 856 I CA 0.617 61.820 61.300 -0.162 0.000 1.417 856 I CB -0.233 37.667 38.000 -0.167 0.000 1.078 856 I HN 0.066 nan 8.210 nan 0.000 0.421 857 A N 0.871 123.596 122.820 -0.157 0.000 1.902 857 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 857 A C 2.353 179.861 177.584 -0.127 0.000 1.181 857 A CA 1.973 53.921 52.037 -0.148 0.000 0.623 857 A CB -0.936 18.004 19.000 -0.101 0.000 0.818 857 A HN 0.363 nan 8.150 nan 0.000 0.443 858 V N -3.007 116.849 119.914 -0.097 0.000 2.871 858 V HA 0.157 4.277 4.120 -0.000 0.000 0.256 858 V C 2.333 178.396 176.094 -0.053 0.000 1.082 858 V CA 1.444 63.706 62.300 -0.063 0.000 1.105 858 V CB -1.071 30.723 31.823 -0.049 0.000 0.713 858 V HN 0.462 nan 8.190 nan 0.000 0.473 859 A N 0.586 123.341 122.820 -0.109 0.000 1.930 859 A HA 0.028 4.348 4.320 -0.000 0.000 0.215 859 A C 2.297 179.749 177.584 -0.220 0.000 1.176 859 A CA 1.733 53.669 52.037 -0.170 0.000 0.632 859 A CB -0.636 18.194 19.000 -0.283 0.000 0.819 859 A HN 0.404 nan 8.150 nan 0.000 0.445 860 V N -0.000 119.755 119.914 -0.264 0.000 2.427 860 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 860 V C 2.750 178.839 176.094 -0.009 0.000 1.051 860 V CA 1.868 64.032 62.300 -0.228 0.000 1.048 860 V CB -1.292 30.265 31.823 -0.442 0.000 0.666 860 V HN 0.593 nan 8.190 nan 0.000 0.456 861 G N -0.079 108.704 108.800 -0.028 0.000 2.404 861 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 861 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 861 G C 1.565 176.520 174.900 0.091 0.000 1.174 861 G CA 0.971 46.083 45.100 0.020 0.000 0.780 861 G HN 0.442 nan 8.290 nan 0.000 0.537 862 L N 1.472 122.768 121.223 0.121 0.000 2.079 862 L HA 0.114 4.454 4.340 -0.000 0.000 0.210 862 L C 2.942 180.021 176.870 0.347 0.000 1.081 862 L CA 2.112 57.082 54.840 0.218 0.000 0.752 862 L CB -0.645 41.534 42.059 0.201 0.000 0.896 862 L HN 0.232 nan 8.230 nan 0.000 0.433 863 A N -1.020 122.011 122.820 0.350 0.000 1.873 863 A HA -0.240 4.080 4.320 -0.000 0.000 0.215 863 A C 2.262 179.973 177.584 0.212 0.000 1.186 863 A CA 1.540 53.798 52.037 0.368 0.000 0.616 863 A CB -0.715 18.507 19.000 0.371 0.000 0.823 863 A HN 0.559 nan 8.150 nan 0.000 0.442 864 Q N 0.613 120.516 119.800 0.170 0.000 2.030 864 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 864 Q C 1.853 177.886 176.000 0.056 0.000 0.986 864 Q CA 2.491 58.353 55.803 0.098 0.000 0.843 864 Q CB -0.634 28.145 28.738 0.067 0.000 0.904 864 Q HN 0.721 nan 8.270 nan 0.000 0.420 865 N N -0.974 117.768 118.700 0.071 0.000 2.149 865 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 865 N C 1.497 176.993 175.510 -0.024 0.000 1.019 865 N CA 1.313 54.370 53.050 0.012 0.000 0.857 865 N CB -0.329 38.205 38.487 0.078 0.000 0.997 865 N HN 0.345 nan 8.380 nan 0.000 0.426 866 L N -0.008 121.245 121.223 0.050 0.000 2.046 866 L HA 0.125 4.465 4.340 -0.000 0.000 0.208 866 L C 2.093 178.847 176.870 -0.193 0.000 1.077 866 L CA 2.124 56.846 54.840 -0.197 0.000 0.747 866 L CB -1.206 40.837 42.059 -0.027 0.000 0.896 866 L HN 0.248 nan 8.230 nan 0.000 0.432 867 G N -1.170 107.583 108.800 -0.079 0.000 2.408 867 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 867 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 867 G C 1.597 176.463 174.900 -0.055 0.000 1.150 867 G CA 0.731 45.792 45.100 -0.063 0.000 0.776 867 G HN 0.639 nan 8.290 nan 0.000 0.542 868 A N 0.732 123.521 122.820 -0.051 0.000 1.877 868 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 868 A C 2.460 180.005 177.584 -0.066 0.000 1.186 868 A CA 1.831 53.841 52.037 -0.045 0.000 0.620 868 A CB -0.345 18.627 19.000 -0.046 0.000 0.822 868 A HN 0.382 nan 8.150 nan 0.000 0.443 869 M N -1.665 117.865 119.600 -0.117 0.000 2.200 869 M HA -0.067 4.413 4.480 -0.000 0.000 0.265 869 M C 2.394 178.604 176.300 -0.150 0.000 1.066 869 M CA 1.365 56.589 55.300 -0.127 0.000 1.127 869 M CB -0.305 32.172 32.600 -0.205 0.000 1.379 869 M HN 0.459 nan 8.290 nan 0.000 0.420 870 R N 0.769 121.159 120.500 -0.183 0.000 2.083 870 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 870 R C 2.148 178.374 176.300 -0.124 0.000 1.137 870 R CA 1.887 57.884 56.100 -0.170 0.000 0.951 870 R CB -0.263 29.936 30.300 -0.169 0.000 0.851 870 R HN 0.361 nan 8.270 nan 0.000 0.434 871 A N 1.095 123.867 122.820 -0.080 0.000 1.877 871 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 871 A C 2.252 179.794 177.584 -0.071 0.000 1.186 871 A CA 1.171 53.176 52.037 -0.054 0.000 0.620 871 A CB -0.625 18.366 19.000 -0.016 0.000 0.822 871 A HN 0.345 nan 8.150 nan 0.000 0.443 872 L N -0.983 120.206 121.223 -0.057 0.000 2.127 872 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 872 L C 2.898 179.723 176.870 -0.075 0.000 1.089 872 L CA 1.182 55.999 54.840 -0.039 0.000 0.757 872 L CB -0.385 41.673 42.059 -0.001 0.000 0.899 872 L HN 0.488 nan 8.230 nan 0.000 0.434 873 A N -1.489 121.255 122.820 -0.126 0.000 2.044 873 A HA -0.031 4.289 4.320 -0.000 0.000 0.213 873 A C 2.254 179.599 177.584 -0.399 0.000 1.169 873 A CA 1.119 53.038 52.037 -0.196 0.000 0.724 873 A CB -0.346 18.554 19.000 -0.166 0.000 0.840 873 A HN 0.264 nan 8.150 nan 0.000 0.463 874 T N -0.112 114.228 114.554 -0.356 0.000 2.612 874 T HA -0.057 4.293 4.350 -0.000 0.000 0.259 874 T C 0.838 175.269 174.700 -0.449 0.000 1.065 874 T CA 1.114 62.928 62.100 -0.477 0.000 1.167 874 T CB -0.198 68.546 68.868 -0.206 0.000 0.863 874 T HN 0.319 nan 8.240 nan 0.000 0.407 875 E N 2.150 122.244 120.200 -0.176 0.000 1.865 875 E HA 0.318 4.668 4.350 -0.000 0.000 0.269 875 E C 0.483 177.067 176.600 -0.028 0.000 1.177 875 E CA -0.334 56.037 56.400 -0.049 0.000 0.932 875 E CB 0.102 29.800 29.700 -0.003 0.000 1.066 875 E HN 0.433 nan 8.360 nan 0.000 0.405 876 G N 3.983 112.803 108.800 0.033 0.000 2.624 876 G HA2 0.154 4.114 3.960 -0.000 0.000 0.217 876 G HA3 0.154 4.114 3.960 -0.000 0.000 0.217 876 G C 0.656 175.609 174.900 0.088 0.000 1.506 876 G CA -0.562 44.586 45.100 0.080 0.000 1.072 876 G HN 0.455 nan 8.290 nan 0.000 0.568 877 I N 0.000 120.627 120.570 0.094 0.000 2.984 877 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 877 I CA 0.000 61.339 61.300 0.065 0.000 1.566 877 I CB 0.000 38.032 38.000 0.054 0.000 1.214 877 I HN 0.000 nan 8.210 nan 0.000 0.494