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 1c1g_1_C DATA FIRST_RESID 569 DATA SEQUENCE MDAIKKKMQM LKLDKENALD RADEAEADKK AAEDRSKQLE DELVSLQKKL DATA SEQUENCE KATEDELDKY SEALKDAQEK LELAEKKATD AEADVASLNR RIQLFEEELD DATA SEQUENCE RAQERLATAL QKLEEAEKAA DESERGMKVI ESRAQKDEEK MEIQEIQLKE DATA SEQUENCE AKHIAEDADR KYEEVARKLV IIESDLERAE ERAELSEGKC AELEEEIKTV DATA SEQUENCE TNNLKSLEAQ AEKYSQKEDK YEEEIKVLSD KLKEAETRAE FAERSVTKLE DATA SEQUENCE KSIDDLEDEL YAQKLKYKAI SEELDHALND MTSI 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 569 M HA 0.000 nan 4.480 nan 0.000 0.227 569 M C 0.000 176.300 176.300 -0.000 0.000 1.140 569 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 569 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 570 D N 2.329 122.729 120.400 -0.000 0.000 2.323 570 D HA -0.162 4.478 4.640 -0.000 0.000 0.271 570 D C 1.306 177.606 176.300 -0.000 0.000 1.395 570 D CA 3.287 57.287 54.000 -0.000 0.000 1.158 570 D CB -0.064 40.736 40.800 -0.000 0.000 1.976 570 D HN 0.570 nan 8.370 nan 0.000 0.644 571 A N -1.063 121.757 122.820 -0.000 0.000 2.604 571 A HA 0.252 4.572 4.320 -0.000 0.000 0.248 571 A C 1.253 178.837 177.584 -0.000 0.000 1.466 571 A CA 0.087 52.124 52.037 -0.000 0.000 1.222 571 A CB -0.829 18.171 19.000 -0.000 0.000 0.945 571 A HN 0.416 nan 8.150 nan 0.000 0.600 572 I N -1.821 118.749 120.570 -0.000 0.000 4.716 572 I HA 0.114 4.284 4.170 -0.000 0.000 0.240 572 I C 2.152 178.269 176.117 -0.000 0.000 1.006 572 I CA 0.111 61.411 61.300 -0.000 0.000 1.875 572 I CB 0.040 38.040 38.000 -0.000 0.000 1.537 572 I HN 0.341 nan 8.210 nan 0.000 0.461 573 K N 1.290 121.690 120.400 -0.000 0.000 2.020 573 K HA -0.294 4.025 4.320 -0.000 0.000 0.212 573 K C 2.165 178.765 176.600 -0.000 0.000 1.050 573 K CA 2.129 58.416 56.287 -0.000 0.000 0.929 573 K CB -0.141 32.359 32.500 -0.000 0.000 0.714 573 K HN 0.087 nan 8.250 nan 0.000 0.443 574 K N 0.730 121.130 120.400 -0.000 0.000 2.097 574 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 574 K C 1.850 178.450 176.600 -0.000 0.000 1.050 574 K CA 1.398 57.685 56.287 -0.000 0.000 0.938 574 K CB 0.039 32.539 32.500 -0.000 0.000 0.718 574 K HN 0.030 nan 8.250 nan 0.000 0.442 575 K N 0.614 121.014 120.400 -0.000 0.000 2.417 575 K HA 0.033 4.353 4.320 -0.000 0.000 0.196 575 K C 1.752 178.352 176.600 -0.000 0.000 1.023 575 K CA -0.111 56.176 56.287 -0.000 0.000 1.122 575 K CB 0.191 32.691 32.500 -0.000 0.000 0.850 575 K HN 0.188 nan 8.250 nan 0.000 0.521 576 M N 0.454 120.054 119.600 -0.000 0.000 2.098 576 M HA -0.183 4.297 4.480 -0.000 0.000 0.262 576 M C 1.526 177.826 176.300 -0.000 0.000 1.072 576 M CA 1.680 56.980 55.300 -0.000 0.000 1.133 576 M CB -0.106 32.493 32.600 -0.000 0.000 1.344 576 M HN 0.208 nan 8.290 nan 0.000 0.414 577 Q N -0.040 119.760 119.800 -0.000 0.000 2.197 577 Q HA -0.249 4.091 4.340 -0.000 0.000 0.207 577 Q C 2.086 178.086 176.000 -0.000 0.000 0.984 577 Q CA 1.924 57.726 55.803 -0.000 0.000 0.869 577 Q CB -0.430 28.308 28.738 -0.000 0.000 0.906 577 Q HN 0.623 nan 8.270 nan 0.000 0.426 578 M N 0.339 119.939 119.600 -0.000 0.000 2.108 578 M HA -0.187 4.293 4.480 -0.000 0.000 0.261 578 M C 1.730 178.030 176.300 -0.000 0.000 1.066 578 M CA 1.299 56.599 55.300 -0.000 0.000 1.107 578 M CB -0.005 32.595 32.600 -0.000 0.000 1.356 578 M HN 0.258 nan 8.290 nan 0.000 0.406 579 L N 0.389 121.611 121.223 -0.000 0.000 2.465 579 L HA -0.158 4.182 4.340 -0.000 0.000 0.224 579 L C 2.197 179.067 176.870 -0.000 0.000 1.145 579 L CA 1.267 56.107 54.840 -0.000 0.000 0.834 579 L CB -0.986 41.073 42.059 -0.000 0.000 0.944 579 L HN 0.441 nan 8.230 nan 0.000 0.451 580 K N -0.169 120.231 120.400 -0.000 0.000 2.103 580 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 580 K C 2.028 178.628 176.600 -0.000 0.000 1.052 580 K CA 0.824 57.111 56.287 -0.000 0.000 0.945 580 K CB 0.196 32.696 32.500 -0.000 0.000 0.722 580 K HN 0.163 nan 8.250 nan 0.000 0.443 581 L N 1.887 123.109 121.223 -0.000 0.000 2.201 581 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 581 L C 2.188 179.058 176.870 -0.000 0.000 1.105 581 L CA 1.465 56.304 54.840 -0.000 0.000 0.775 581 L CB -0.581 41.477 42.059 -0.000 0.000 0.913 581 L HN 0.297 nan 8.230 nan 0.000 0.440 582 D N 0.309 120.709 120.400 -0.000 0.000 2.088 582 D HA -0.267 4.373 4.640 -0.000 0.000 0.191 582 D C 2.148 178.448 176.300 -0.000 0.000 0.992 582 D CA 1.336 55.336 54.000 -0.000 0.000 0.831 582 D CB 0.136 40.936 40.800 -0.000 0.000 0.973 582 D HN 0.202 nan 8.370 nan 0.000 0.447 583 K N 0.242 120.642 120.400 -0.000 0.000 2.127 583 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 583 K C 2.043 178.643 176.600 -0.000 0.000 1.047 583 K CA 1.562 57.849 56.287 -0.000 0.000 0.927 583 K CB 0.024 32.524 32.500 -0.000 0.000 0.716 583 K HN 0.264 nan 8.250 nan 0.000 0.450 584 E N -0.386 119.814 120.200 -0.000 0.000 2.216 584 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 584 E C 1.678 178.277 176.600 -0.000 0.000 0.988 584 E CA 0.668 57.068 56.400 -0.000 0.000 0.834 584 E CB -0.020 29.680 29.700 -0.000 0.000 0.772 584 E HN 0.290 nan 8.360 nan 0.000 0.479 585 N N 1.394 120.094 118.700 -0.000 0.000 2.135 585 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 585 N C 1.725 177.234 175.510 -0.000 0.000 1.027 585 N CA 1.538 54.588 53.050 -0.000 0.000 0.849 585 N CB -0.177 38.309 38.487 -0.000 0.000 1.002 585 N HN 0.085 nan 8.380 nan 0.000 0.425 586 A N 0.011 122.831 122.820 -0.000 0.000 1.978 586 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 586 A C 1.986 179.570 177.584 -0.000 0.000 1.170 586 A CA 1.068 53.104 52.037 -0.000 0.000 0.636 586 A CB -0.624 18.376 19.000 -0.000 0.000 0.810 586 A HN 0.341 nan 8.150 nan 0.000 0.448 587 L N -0.407 120.816 121.223 -0.000 0.000 2.341 587 L HA -0.016 4.324 4.340 -0.000 0.000 0.214 587 L C 2.007 178.877 176.870 -0.000 0.000 1.115 587 L CA 1.528 56.368 54.840 -0.000 0.000 0.820 587 L CB -0.330 41.729 42.059 -0.000 0.000 0.944 587 L HN 0.462 nan 8.230 nan 0.000 0.452 588 D N -0.536 119.864 120.400 -0.000 0.000 2.110 588 D HA -0.146 4.494 4.640 -0.000 0.000 0.202 588 D C 1.980 178.280 176.300 -0.000 0.000 0.975 588 D CA 0.547 54.547 54.000 -0.000 0.000 0.839 588 D CB 0.358 41.158 40.800 -0.000 0.000 0.996 588 D HN 0.062 nan 8.370 nan 0.000 0.464 589 R N 0.707 121.207 120.500 -0.000 0.000 2.185 589 R HA -0.122 4.218 4.340 -0.000 0.000 0.247 589 R C 2.056 178.355 176.300 -0.000 0.000 1.159 589 R CA 1.027 57.127 56.100 -0.000 0.000 0.988 589 R CB -0.811 29.489 30.300 -0.000 0.000 0.871 589 R HN 0.236 nan 8.270 nan 0.000 0.458 590 A N 1.626 124.446 122.820 -0.000 0.000 1.930 590 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 590 A C 1.794 179.378 177.584 -0.000 0.000 1.176 590 A CA 1.430 53.467 52.037 -0.000 0.000 0.632 590 A CB -0.235 18.765 19.000 -0.000 0.000 0.819 590 A HN 0.386 nan 8.150 nan 0.000 0.445 591 D N -0.084 120.316 120.400 -0.000 0.000 2.234 591 D HA -0.157 4.483 4.640 -0.000 0.000 0.205 591 D C 1.574 177.874 176.300 -0.000 0.000 0.962 591 D CA 1.279 55.279 54.000 -0.000 0.000 0.855 591 D CB -0.440 40.360 40.800 -0.000 0.000 0.951 591 D HN 0.623 nan 8.370 nan 0.000 0.500 592 E N 0.702 120.901 120.200 -0.000 0.000 2.001 592 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 592 E C 2.138 178.737 176.600 -0.001 0.000 1.002 592 E CA 1.290 57.690 56.400 -0.001 0.000 0.819 592 E CB -0.212 29.488 29.700 -0.001 0.000 0.769 592 E HN 0.248 nan 8.360 nan 0.000 0.454 593 A N 0.909 123.729 122.820 -0.001 0.000 1.933 593 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 593 A C 1.816 179.399 177.584 -0.001 0.000 1.175 593 A CA 1.701 53.738 52.037 -0.001 0.000 0.628 593 A CB -0.519 18.480 19.000 -0.001 0.000 0.814 593 A HN 0.388 nan 8.150 nan 0.000 0.444 594 E N -0.623 119.576 120.200 -0.001 0.000 2.502 594 E HA 0.204 4.554 4.350 -0.000 0.000 0.194 594 E C 1.701 178.300 176.600 -0.001 0.000 1.062 594 E CA 0.276 56.676 56.400 -0.001 0.000 0.867 594 E CB -0.022 29.678 29.700 -0.001 0.000 0.888 594 E HN 0.651 nan 8.360 nan 0.000 0.510 595 A N 1.568 124.388 122.820 -0.001 0.000 1.909 595 A HA -0.108 4.212 4.320 -0.000 0.000 0.209 595 A C 1.864 179.447 177.584 -0.001 0.000 1.247 595 A CA 1.054 53.091 52.037 -0.001 0.000 0.660 595 A CB -0.274 18.726 19.000 -0.001 0.000 0.910 595 A HN 0.273 nan 8.150 nan 0.000 0.465 596 D N -0.256 120.143 120.400 -0.001 0.000 2.178 596 D HA -0.198 4.442 4.640 -0.000 0.000 0.201 596 D C 1.746 178.046 176.300 -0.001 0.000 0.980 596 D CA 1.705 55.704 54.000 -0.001 0.000 0.842 596 D CB -0.114 40.685 40.800 -0.001 0.000 0.948 596 D HN 0.409 nan 8.370 nan 0.000 0.472 597 K N 0.211 120.610 120.400 -0.001 0.000 2.186 597 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 597 K C 2.040 178.640 176.600 -0.001 0.000 1.052 597 K CA 0.476 56.763 56.287 -0.001 0.000 0.965 597 K CB -0.021 32.478 32.500 -0.001 0.000 0.746 597 K HN 0.111 nan 8.250 nan 0.000 0.457 598 K N 0.551 120.951 120.400 -0.001 0.000 2.002 598 K HA -0.077 4.243 4.320 -0.000 0.000 0.209 598 K C 1.570 178.169 176.600 -0.001 0.000 1.048 598 K CA 1.357 57.644 56.287 -0.001 0.000 0.930 598 K CB -0.166 32.334 32.500 -0.001 0.000 0.714 598 K HN 0.095 nan 8.250 nan 0.000 0.438 599 A N 0.077 122.897 122.820 -0.001 0.000 2.263 599 A HA 0.071 4.391 4.320 -0.000 0.000 0.205 599 A C 1.581 179.165 177.584 -0.001 0.000 1.226 599 A CA 1.233 53.269 52.037 -0.001 0.000 0.810 599 A CB -0.450 18.549 19.000 -0.001 0.000 0.784 599 A HN 0.480 nan 8.150 nan 0.000 0.486 600 A N -1.441 121.379 122.820 -0.001 0.000 2.192 600 A HA 0.235 4.555 4.320 -0.000 0.000 0.208 600 A C 1.795 179.378 177.584 -0.001 0.000 1.220 600 A CA 0.396 52.432 52.037 -0.001 0.000 0.900 600 A CB 0.059 19.058 19.000 -0.001 0.000 0.937 600 A HN 0.295 nan 8.150 nan 0.000 0.487 601 E N 1.235 121.435 120.200 -0.001 0.000 2.046 601 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 601 E C 0.999 177.599 176.600 -0.001 0.000 0.982 601 E CA 1.398 57.798 56.400 -0.001 0.000 0.800 601 E CB -0.223 29.477 29.700 -0.001 0.000 0.756 601 E HN 0.565 nan 8.360 nan 0.000 0.449 602 D N 0.401 120.801 120.400 -0.001 0.000 2.091 602 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 602 D C 2.031 178.330 176.300 -0.001 0.000 0.980 602 D CA 0.850 54.849 54.000 -0.001 0.000 0.831 602 D CB -0.415 40.385 40.800 -0.001 0.000 0.987 602 D HN -0.031 nan 8.370 nan 0.000 0.460 603 R N 1.068 121.567 120.500 -0.001 0.000 2.117 603 R HA -0.059 4.281 4.340 -0.000 0.000 0.243 603 R C 1.732 178.032 176.300 -0.001 0.000 1.143 603 R CA 1.554 57.653 56.100 -0.001 0.000 0.968 603 R CB -0.458 29.841 30.300 -0.001 0.000 0.863 603 R HN 0.018 nan 8.270 nan 0.000 0.444 604 S N -0.554 115.145 115.700 -0.001 0.000 2.548 604 S HA 0.139 4.609 4.470 -0.000 0.000 0.215 604 S C 1.226 175.825 174.600 -0.001 0.000 0.976 604 S CA 0.146 58.345 58.200 -0.001 0.000 0.908 604 S CB 0.257 63.456 63.200 -0.001 0.000 0.781 604 S HN 0.333 nan 8.310 nan 0.000 0.519 605 K N 1.566 121.965 120.400 -0.001 0.000 2.076 605 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 605 K C 2.338 178.937 176.600 -0.002 0.000 1.051 605 K CA 0.709 56.996 56.287 -0.001 0.000 0.949 605 K CB -0.118 32.381 32.500 -0.001 0.000 0.726 605 K HN 0.282 nan 8.250 nan 0.000 0.443 606 Q N 1.254 121.053 119.800 -0.002 0.000 2.030 606 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 606 Q C 2.048 178.047 176.000 -0.002 0.000 0.986 606 Q CA 1.539 57.341 55.803 -0.002 0.000 0.843 606 Q CB -0.101 28.636 28.738 -0.002 0.000 0.904 606 Q HN 0.292 nan 8.270 nan 0.000 0.420 607 L N 0.402 121.624 121.223 -0.002 0.000 2.265 607 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 607 L C 2.319 179.187 176.870 -0.002 0.000 1.117 607 L CA 1.014 55.853 54.840 -0.002 0.000 0.782 607 L CB -0.234 41.823 42.059 -0.002 0.000 0.914 607 L HN 0.278 nan 8.230 nan 0.000 0.441 608 E N 0.551 120.750 120.200 -0.002 0.000 2.158 608 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 608 E C 1.643 178.242 176.600 -0.002 0.000 0.982 608 E CA 1.278 57.677 56.400 -0.002 0.000 0.823 608 E CB 0.131 29.831 29.700 -0.002 0.000 0.766 608 E HN 0.666 nan 8.360 nan 0.000 0.468 609 D N -0.312 120.086 120.400 -0.002 0.000 2.137 609 D HA -0.152 4.488 4.640 -0.000 0.000 0.202 609 D C 1.547 177.846 176.300 -0.003 0.000 0.970 609 D CA 0.948 54.947 54.000 -0.002 0.000 0.837 609 D CB -0.329 40.470 40.800 -0.002 0.000 0.981 609 D HN 0.187 nan 8.370 nan 0.000 0.475 610 E N -0.287 119.912 120.200 -0.003 0.000 2.114 610 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 610 E C 1.961 178.559 176.600 -0.004 0.000 1.008 610 E CA 0.798 57.196 56.400 -0.003 0.000 0.810 610 E CB -0.169 29.529 29.700 -0.003 0.000 0.739 610 E HN 0.247 nan 8.360 nan 0.000 0.456 611 L N 0.243 121.464 121.223 -0.003 0.000 1.970 611 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 611 L C 2.392 179.260 176.870 -0.004 0.000 1.071 611 L CA 1.338 56.176 54.840 -0.003 0.000 0.751 611 L CB -0.708 41.349 42.059 -0.003 0.000 0.889 611 L HN 0.028 nan 8.230 nan 0.000 0.432 612 V N -1.737 118.175 119.914 -0.003 0.000 2.720 612 V HA -0.252 3.868 4.120 -0.000 0.000 0.256 612 V C 2.634 178.726 176.094 -0.004 0.000 1.082 612 V CA 1.766 64.064 62.300 -0.003 0.000 1.101 612 V CB 0.106 31.927 31.823 -0.002 0.000 0.693 612 V HN 0.610 nan 8.190 nan 0.000 0.479 613 S N -0.700 114.998 115.700 -0.004 0.000 2.362 613 S HA -0.019 4.451 4.470 -0.000 0.000 0.221 613 S C 1.792 176.388 174.600 -0.006 0.000 1.032 613 S CA 1.250 59.447 58.200 -0.004 0.000 0.973 613 S CB -0.238 62.960 63.200 -0.004 0.000 0.849 613 S HN 0.580 nan 8.310 nan 0.000 0.465 614 L N 0.972 122.191 121.223 -0.006 0.000 2.362 614 L HA -0.057 4.283 4.340 -0.000 0.000 0.219 614 L C 2.481 179.347 176.870 -0.007 0.000 1.134 614 L CA 0.883 55.718 54.840 -0.007 0.000 0.807 614 L CB -0.351 41.704 42.059 -0.007 0.000 0.927 614 L HN 0.437 nan 8.230 nan 0.000 0.447 615 Q N -0.545 119.251 119.800 -0.006 0.000 2.302 615 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 615 Q C 2.022 178.019 176.000 -0.006 0.000 0.936 615 Q CA 0.663 56.463 55.803 -0.006 0.000 0.886 615 Q CB 0.231 28.967 28.738 -0.004 0.000 0.986 615 Q HN 0.404 nan 8.270 nan 0.000 0.487 616 K N 0.474 120.871 120.400 -0.005 0.000 2.062 616 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 616 K C 1.858 178.453 176.600 -0.007 0.000 1.051 616 K CA 0.736 57.019 56.287 -0.005 0.000 0.941 616 K CB 0.181 32.678 32.500 -0.004 0.000 0.719 616 K HN -0.048 nan 8.250 nan 0.000 0.440 617 K N 0.830 121.224 120.400 -0.009 0.000 2.147 617 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 617 K C 2.000 178.591 176.600 -0.015 0.000 1.049 617 K CA 0.771 57.051 56.287 -0.012 0.000 0.936 617 K CB -0.234 32.258 32.500 -0.013 0.000 0.722 617 K HN 0.113 nan 8.250 nan 0.000 0.446 618 L N 1.736 122.952 121.223 -0.012 0.000 1.961 618 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 618 L C 2.178 179.041 176.870 -0.012 0.000 1.075 618 L CA 1.737 56.569 54.840 -0.013 0.000 0.749 618 L CB -0.953 41.100 42.059 -0.010 0.000 0.890 618 L HN 0.156 nan 8.230 nan 0.000 0.433 619 K N -0.380 120.015 120.400 -0.008 0.000 2.077 619 K HA -0.252 4.068 4.320 -0.000 0.000 0.213 619 K C 2.021 178.617 176.600 -0.007 0.000 1.051 619 K CA 1.905 58.188 56.287 -0.006 0.000 0.929 619 K CB -0.358 32.140 32.500 -0.004 0.000 0.715 619 K HN 0.395 nan 8.250 nan 0.000 0.451 620 A N 1.283 124.098 122.820 -0.009 0.000 1.851 620 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 620 A C 2.356 179.929 177.584 -0.019 0.000 1.195 620 A CA 2.517 54.548 52.037 -0.010 0.000 0.622 620 A CB -1.393 17.600 19.000 -0.011 0.000 0.831 620 A HN 0.534 nan 8.150 nan 0.000 0.444 621 T N -2.132 112.405 114.554 -0.029 0.000 3.051 621 T HA -0.042 4.308 4.350 -0.000 0.000 0.269 621 T C 1.356 176.029 174.700 -0.044 0.000 1.127 621 T CA 1.464 63.536 62.100 -0.047 0.000 1.107 621 T CB -0.256 68.582 68.868 -0.051 0.000 0.898 621 T HN 0.629 nan 8.240 nan 0.000 0.517 622 E N 0.975 121.160 120.200 -0.025 0.000 2.140 622 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 622 E C 1.832 178.429 176.600 -0.005 0.000 0.973 622 E CA 0.901 57.292 56.400 -0.016 0.000 0.829 622 E CB -0.122 29.572 29.700 -0.009 0.000 0.781 622 E HN 0.594 nan 8.360 nan 0.000 0.466 623 D N 1.239 121.639 120.400 -0.001 0.000 2.144 623 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 623 D C 1.671 177.988 176.300 0.028 0.000 0.984 623 D CA 1.164 55.172 54.000 0.014 0.000 0.834 623 D CB 0.219 41.028 40.800 0.014 0.000 0.955 623 D HN 0.132 nan 8.370 nan 0.000 0.465 624 E N -0.470 119.733 120.200 0.005 0.000 2.072 624 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 624 E C 2.033 178.625 176.600 -0.013 0.000 0.985 624 E CA 0.435 56.832 56.400 -0.005 0.000 0.801 624 E CB -0.078 29.559 29.700 -0.105 0.000 0.750 624 E HN 0.273 nan 8.360 nan 0.000 0.452 625 L N 1.756 122.956 121.223 -0.039 0.000 1.976 625 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 625 L C 1.664 178.573 176.870 0.066 0.000 1.071 625 L CA 1.950 56.780 54.840 -0.017 0.000 0.746 625 L CB -0.421 41.625 42.059 -0.022 0.000 0.890 625 L HN -0.016 nan 8.230 nan 0.000 0.432 626 D N -0.078 120.354 120.400 0.053 0.000 2.156 626 D HA -0.223 4.417 4.640 -0.000 0.000 0.190 626 D C 2.054 178.410 176.300 0.094 0.000 0.998 626 D CA 1.522 55.557 54.000 0.059 0.000 0.842 626 D CB -0.235 40.589 40.800 0.040 0.000 0.974 626 D HN 0.207 nan 8.370 nan 0.000 0.447 627 K N 0.004 120.475 120.400 0.118 0.000 2.293 627 K HA -0.179 4.141 4.320 -0.000 0.000 0.204 627 K C 2.123 178.824 176.600 0.168 0.000 1.045 627 K CA 0.836 57.203 56.287 0.134 0.000 0.933 627 K CB -0.605 31.989 32.500 0.157 0.000 0.736 627 K HN 0.407 nan 8.250 nan 0.000 0.463 628 Y N 0.613 120.913 120.300 -0.001 0.000 2.397 628 Y HA 0.005 4.555 4.550 -0.000 0.000 0.292 628 Y C 2.384 178.283 175.900 -0.001 0.000 1.115 628 Y CA 0.652 58.752 58.100 -0.001 0.000 1.208 628 Y CB 0.042 38.502 38.460 -0.001 0.000 1.046 628 Y HN -0.024 nan 8.280 nan 0.000 0.552 629 S N -0.458 115.329 115.700 0.144 0.000 2.436 629 S HA -0.093 4.377 4.470 -0.000 0.000 0.228 629 S C 1.693 176.317 174.600 0.039 0.000 1.014 629 S CA 0.758 59.004 58.200 0.076 0.000 0.950 629 S CB -0.075 63.163 63.200 0.063 0.000 0.784 629 S HN 0.480 nan 8.310 nan 0.000 0.504 630 E N 1.969 122.191 120.200 0.036 0.000 2.015 630 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 630 E C 2.441 179.036 176.600 -0.009 0.000 0.991 630 E CA 1.022 57.431 56.400 0.014 0.000 0.802 630 E CB -0.318 29.393 29.700 0.018 0.000 0.759 630 E HN 0.491 nan 8.360 nan 0.000 0.447 631 A N 1.261 124.060 122.820 -0.035 0.000 1.986 631 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 631 A C 2.156 179.706 177.584 -0.057 0.000 1.171 631 A CA 1.098 53.090 52.037 -0.074 0.000 0.640 631 A CB -0.517 18.383 19.000 -0.167 0.000 0.811 631 A HN 0.205 nan 8.150 nan 0.000 0.451 632 L N -0.750 120.453 121.223 -0.034 0.000 2.093 632 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 632 L C 2.156 179.019 176.870 -0.011 0.000 1.085 632 L CA 2.090 56.920 54.840 -0.017 0.000 0.755 632 L CB -0.404 41.659 42.059 0.006 0.000 0.904 632 L HN 0.333 nan 8.230 nan 0.000 0.435 633 K N -0.338 120.057 120.400 -0.007 0.000 1.965 633 K HA -0.207 4.113 4.320 -0.000 0.000 0.214 633 K C 1.839 178.432 176.600 -0.011 0.000 1.042 633 K CA 1.682 57.965 56.287 -0.005 0.000 0.950 633 K CB -0.569 31.930 32.500 -0.001 0.000 0.733 633 K HN 0.375 nan 8.250 nan 0.000 0.441 634 D N 0.273 120.664 120.400 -0.015 0.000 2.248 634 D HA -0.321 4.319 4.640 -0.000 0.000 0.191 634 D C 1.557 177.846 176.300 -0.019 0.000 1.013 634 D CA 2.034 56.023 54.000 -0.017 0.000 0.883 634 D CB -0.042 40.744 40.800 -0.023 0.000 0.915 634 D HN 0.310 nan 8.370 nan 0.000 0.448 635 A N -0.038 122.768 122.820 -0.024 0.000 1.835 635 A HA -0.259 4.061 4.320 -0.000 0.000 0.215 635 A C 2.296 179.870 177.584 -0.016 0.000 1.199 635 A CA 1.983 54.006 52.037 -0.023 0.000 0.615 635 A CB -1.201 17.781 19.000 -0.029 0.000 0.838 635 A HN 0.479 nan 8.150 nan 0.000 0.444 636 Q N -0.395 119.398 119.800 -0.012 0.000 2.112 636 Q HA -0.273 4.067 4.340 -0.000 0.000 0.206 636 Q C 1.950 177.945 176.000 -0.008 0.000 0.987 636 Q CA 2.153 57.950 55.803 -0.008 0.000 0.858 636 Q CB -0.197 28.538 28.738 -0.005 0.000 0.905 636 Q HN 0.802 nan 8.270 nan 0.000 0.420 637 E N 0.094 120.290 120.200 -0.008 0.000 2.110 637 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 637 E C 1.959 178.555 176.600 -0.008 0.000 0.988 637 E CA 1.008 57.404 56.400 -0.007 0.000 0.804 637 E CB 0.037 29.733 29.700 -0.007 0.000 0.745 637 E HN 0.272 nan 8.360 nan 0.000 0.458 638 K N 0.136 120.530 120.400 -0.010 0.000 2.283 638 K HA -0.114 4.206 4.320 -0.000 0.000 0.202 638 K C 1.708 178.302 176.600 -0.009 0.000 1.048 638 K CA 0.388 56.669 56.287 -0.010 0.000 0.948 638 K CB 0.098 32.590 32.500 -0.013 0.000 0.742 638 K HN -0.007 nan 8.250 nan 0.000 0.458 639 L N 1.249 122.467 121.223 -0.009 0.000 1.947 639 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 639 L C 2.047 178.913 176.870 -0.006 0.000 1.098 639 L CA 1.593 56.429 54.840 -0.008 0.000 0.767 639 L CB -0.800 41.255 42.059 -0.007 0.000 0.891 639 L HN 0.100 nan 8.230 nan 0.000 0.436 640 E N -0.621 119.575 120.200 -0.005 0.000 2.245 640 E HA -0.345 4.005 4.350 -0.000 0.000 0.217 640 E C 2.062 178.659 176.600 -0.005 0.000 1.069 640 E CA 2.137 58.534 56.400 -0.005 0.000 0.877 640 E CB -0.380 29.317 29.700 -0.004 0.000 0.757 640 E HN 0.252 nan 8.360 nan 0.000 0.464 641 L N 0.165 121.385 121.223 -0.005 0.000 2.044 641 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 641 L C 2.159 179.026 176.870 -0.006 0.000 1.075 641 L CA 2.131 56.968 54.840 -0.005 0.000 0.747 641 L CB -0.543 41.512 42.059 -0.006 0.000 0.903 641 L HN 0.040 nan 8.230 nan 0.000 0.435 642 A N -1.105 121.711 122.820 -0.006 0.000 2.067 642 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 642 A C 2.100 179.681 177.584 -0.006 0.000 1.158 642 A CA 1.478 53.511 52.037 -0.006 0.000 0.661 642 A CB -0.497 18.499 19.000 -0.007 0.000 0.801 642 A HN 0.633 nan 8.150 nan 0.000 0.452 643 E N -0.170 120.027 120.200 -0.005 0.000 2.086 643 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 643 E C 1.882 178.480 176.600 -0.005 0.000 0.975 643 E CA 0.909 57.306 56.400 -0.005 0.000 0.813 643 E CB -0.097 29.601 29.700 -0.004 0.000 0.768 643 E HN 0.566 nan 8.360 nan 0.000 0.457 644 K N 0.879 121.276 120.400 -0.004 0.000 2.057 644 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 644 K C 1.995 178.592 176.600 -0.005 0.000 1.049 644 K CA 0.873 57.158 56.287 -0.004 0.000 0.931 644 K CB 0.087 32.585 32.500 -0.004 0.000 0.714 644 K HN -0.117 nan 8.250 nan 0.000 0.440 645 K N 0.272 120.668 120.400 -0.005 0.000 2.365 645 K HA -0.006 4.314 4.320 -0.000 0.000 0.199 645 K C 1.879 178.475 176.600 -0.006 0.000 1.045 645 K CA 0.844 57.128 56.287 -0.006 0.000 0.962 645 K CB 0.079 32.575 32.500 -0.006 0.000 0.759 645 K HN 0.142 nan 8.250 nan 0.000 0.469 646 A N 1.012 123.829 122.820 -0.006 0.000 2.021 646 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 646 A C 2.086 179.667 177.584 -0.006 0.000 1.163 646 A CA 1.565 53.598 52.037 -0.006 0.000 0.676 646 A CB -0.453 18.544 19.000 -0.005 0.000 0.818 646 A HN 0.376 nan 8.150 nan 0.000 0.453 647 T N -2.279 112.271 114.554 -0.005 0.000 3.043 647 T HA -0.020 4.330 4.350 -0.000 0.000 0.263 647 T C 1.408 176.105 174.700 -0.005 0.000 1.094 647 T CA 1.145 63.242 62.100 -0.005 0.000 1.127 647 T CB -0.180 68.685 68.868 -0.004 0.000 0.905 647 T HN 0.452 nan 8.240 nan 0.000 0.490 648 D N 2.316 122.712 120.400 -0.006 0.000 2.083 648 D HA 0.063 4.703 4.640 -0.000 0.000 0.199 648 D C 2.402 178.698 176.300 -0.008 0.000 0.980 648 D CA 1.338 55.334 54.000 -0.006 0.000 0.851 648 D CB -0.580 40.216 40.800 -0.006 0.000 0.997 648 D HN 0.301 nan 8.370 nan 0.000 0.449 649 A N -0.261 122.554 122.820 -0.008 0.000 2.148 649 A HA -0.224 4.096 4.320 -0.000 0.000 0.222 649 A C 2.038 179.616 177.584 -0.009 0.000 1.161 649 A CA 2.001 54.033 52.037 -0.009 0.000 0.662 649 A CB -0.778 18.217 19.000 -0.009 0.000 0.799 649 A HN 0.384 nan 8.150 nan 0.000 0.466 650 E N -0.290 119.905 120.200 -0.008 0.000 2.046 650 E HA 0.063 4.413 4.350 -0.000 0.000 0.190 650 E C 2.190 178.785 176.600 -0.008 0.000 0.982 650 E CA 1.147 57.543 56.400 -0.007 0.000 0.800 650 E CB -0.356 29.340 29.700 -0.006 0.000 0.756 650 E HN 0.503 nan 8.360 nan 0.000 0.449 651 A N 0.779 123.594 122.820 -0.008 0.000 1.908 651 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 651 A C 1.777 179.355 177.584 -0.011 0.000 1.181 651 A CA 2.142 54.174 52.037 -0.008 0.000 0.627 651 A CB -0.839 18.156 19.000 -0.007 0.000 0.818 651 A HN 0.292 nan 8.150 nan 0.000 0.445 652 D N -0.504 119.889 120.400 -0.012 0.000 2.149 652 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 652 D C 1.811 178.100 176.300 -0.018 0.000 0.990 652 D CA 1.402 55.393 54.000 -0.016 0.000 0.839 652 D CB -0.214 40.577 40.800 -0.016 0.000 0.948 652 D HN 0.220 nan 8.370 nan 0.000 0.460 653 V N 0.664 120.569 119.914 -0.015 0.000 2.490 653 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 653 V C 2.278 178.363 176.094 -0.015 0.000 1.061 653 V CA 1.765 64.056 62.300 -0.015 0.000 1.064 653 V CB -0.699 31.117 31.823 -0.012 0.000 0.670 653 V HN 0.259 nan 8.190 nan 0.000 0.461 654 A N -0.250 122.562 122.820 -0.012 0.000 1.854 654 A HA -0.136 4.184 4.320 -0.000 0.000 0.214 654 A C 2.449 180.026 177.584 -0.012 0.000 1.192 654 A CA 1.916 53.947 52.037 -0.010 0.000 0.611 654 A CB -0.629 18.367 19.000 -0.007 0.000 0.832 654 A HN 0.507 nan 8.150 nan 0.000 0.442 655 S N -0.103 115.588 115.700 -0.015 0.000 2.428 655 S HA 0.035 4.505 4.470 -0.000 0.000 0.230 655 S C 1.675 176.255 174.600 -0.034 0.000 1.014 655 S CA 1.019 59.207 58.200 -0.019 0.000 0.957 655 S CB -0.277 62.912 63.200 -0.018 0.000 0.784 655 S HN 0.451 nan 8.310 nan 0.000 0.499 656 L N 1.243 122.443 121.223 -0.039 0.000 2.270 656 L HA 0.067 4.407 4.340 -0.000 0.000 0.210 656 L C 2.402 179.242 176.870 -0.049 0.000 1.104 656 L CA 0.515 55.322 54.840 -0.056 0.000 0.804 656 L CB -0.340 41.688 42.059 -0.052 0.000 0.937 656 L HN 0.341 nan 8.230 nan 0.000 0.450 657 N N 0.518 119.199 118.700 -0.030 0.000 2.135 657 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 657 N C 1.864 177.366 175.510 -0.013 0.000 1.027 657 N CA 1.060 54.097 53.050 -0.020 0.000 0.849 657 N CB 0.173 38.653 38.487 -0.012 0.000 1.002 657 N HN 0.283 nan 8.380 nan 0.000 0.425 658 R N 0.410 120.905 120.500 -0.009 0.000 2.189 658 R HA -0.011 4.329 4.340 -0.000 0.000 0.218 658 R C 2.061 178.367 176.300 0.010 0.000 1.074 658 R CA 0.532 56.635 56.100 0.005 0.000 0.991 658 R CB -0.015 30.290 30.300 0.008 0.000 0.883 658 R HN 0.039 nan 8.270 nan 0.000 0.457 659 R N 1.042 121.528 120.500 -0.024 0.000 2.090 659 R HA -0.031 4.309 4.340 -0.000 0.000 0.228 659 R C 1.739 177.999 176.300 -0.067 0.000 1.110 659 R CA 1.109 57.173 56.100 -0.060 0.000 0.973 659 R CB -0.421 29.784 30.300 -0.159 0.000 0.869 659 R HN 0.027 nan 8.270 nan 0.000 0.440 660 I N 1.020 121.553 120.570 -0.061 0.000 2.127 660 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 660 I C 2.199 178.345 176.117 0.048 0.000 1.075 660 I CA 1.710 62.995 61.300 -0.026 0.000 1.334 660 I CB -0.397 37.587 38.000 -0.028 0.000 1.040 660 I HN 0.283 nan 8.210 nan 0.000 0.405 661 Q N -0.740 119.086 119.800 0.043 0.000 2.119 661 Q HA -0.214 4.126 4.340 -0.000 0.000 0.201 661 Q C 2.216 178.269 176.000 0.090 0.000 0.972 661 Q CA 1.358 57.194 55.803 0.056 0.000 0.847 661 Q CB -0.350 28.410 28.738 0.035 0.000 0.903 661 Q HN 0.395 nan 8.270 nan 0.000 0.433 662 L N 0.100 121.397 121.223 0.124 0.000 1.955 662 L HA -0.170 4.170 4.340 -0.000 0.000 0.213 662 L C 1.938 178.940 176.870 0.221 0.000 1.072 662 L CA 1.797 56.735 54.840 0.163 0.000 0.755 662 L CB -0.727 41.462 42.059 0.215 0.000 0.888 662 L HN 0.154 nan 8.230 nan 0.000 0.432 663 F N -0.122 119.828 119.950 -0.000 0.000 2.192 663 F HA -0.280 4.247 4.527 -0.000 0.000 0.301 663 F C 2.530 178.330 175.800 -0.000 0.000 1.079 663 F CA 1.415 59.414 58.000 -0.000 0.000 1.303 663 F CB -0.139 38.861 39.000 -0.000 0.000 1.024 663 F HN 0.335 nan 8.300 nan 0.000 0.494 664 E N 0.540 120.844 120.200 0.174 0.000 2.015 664 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 664 E C 1.999 178.629 176.600 0.050 0.000 0.991 664 E CA 1.399 57.854 56.400 0.091 0.000 0.802 664 E CB -0.085 29.658 29.700 0.071 0.000 0.759 664 E HN 0.382 nan 8.360 nan 0.000 0.447 665 E N 0.262 120.488 120.200 0.043 0.000 2.219 665 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 665 E C 1.940 178.535 176.600 -0.007 0.000 0.998 665 E CA 1.199 57.610 56.400 0.017 0.000 0.818 665 E CB -0.068 29.643 29.700 0.020 0.000 0.741 665 E HN 0.389 nan 8.360 nan 0.000 0.477 666 E N 0.350 120.532 120.200 -0.029 0.000 2.208 666 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 666 E C 2.032 178.593 176.600 -0.066 0.000 0.988 666 E CA 0.428 56.781 56.400 -0.078 0.000 0.828 666 E CB 0.079 29.672 29.700 -0.179 0.000 0.763 666 E HN 0.248 nan 8.360 nan 0.000 0.478 667 L N 0.848 122.048 121.223 -0.038 0.000 2.240 667 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 667 L C 1.527 178.390 176.870 -0.012 0.000 1.106 667 L CA 0.729 55.556 54.840 -0.022 0.000 0.793 667 L CB -0.016 42.044 42.059 0.003 0.000 0.927 667 L HN 0.028 nan 8.230 nan 0.000 0.446 668 D N -0.225 120.171 120.400 -0.006 0.000 2.078 668 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 668 D C 2.173 178.467 176.300 -0.010 0.000 0.990 668 D CA 1.047 55.045 54.000 -0.004 0.000 0.827 668 D CB -0.156 40.645 40.800 0.001 0.000 0.975 668 D HN 0.062 nan 8.370 nan 0.000 0.451 669 R N 0.558 121.049 120.500 -0.015 0.000 2.117 669 R HA -0.123 4.217 4.340 -0.000 0.000 0.243 669 R C 1.871 178.158 176.300 -0.021 0.000 1.143 669 R CA 1.530 57.620 56.100 -0.018 0.000 0.968 669 R CB -0.227 30.058 30.300 -0.024 0.000 0.863 669 R HN 0.178 nan 8.270 nan 0.000 0.444 670 A N 0.097 122.901 122.820 -0.027 0.000 2.119 670 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 670 A C 1.640 179.213 177.584 -0.018 0.000 1.153 670 A CA 0.851 52.872 52.037 -0.027 0.000 0.692 670 A CB -0.025 18.953 19.000 -0.036 0.000 0.799 670 A HN 0.483 nan 8.150 nan 0.000 0.458 671 Q N -1.031 118.761 119.800 -0.013 0.000 2.356 671 Q HA 0.043 4.383 4.340 -0.000 0.000 0.205 671 Q C 1.207 177.202 176.000 -0.007 0.000 0.901 671 Q CA 0.272 56.069 55.803 -0.009 0.000 0.938 671 Q CB 0.334 29.069 28.738 -0.005 0.000 1.081 671 Q HN 0.764 nan 8.270 nan 0.000 0.517 672 E N 0.202 120.397 120.200 -0.009 0.000 2.102 672 E HA -0.001 4.349 4.350 -0.000 0.000 0.190 672 E C 1.775 178.370 176.600 -0.008 0.000 0.971 672 E CA 0.188 56.583 56.400 -0.007 0.000 0.821 672 E CB 0.282 29.978 29.700 -0.007 0.000 0.777 672 E HN 0.062 nan 8.360 nan 0.000 0.460 673 R N 0.611 121.105 120.500 -0.011 0.000 2.189 673 R HA -0.043 4.297 4.340 -0.000 0.000 0.223 673 R C 2.086 178.380 176.300 -0.010 0.000 1.092 673 R CA 0.520 56.613 56.100 -0.011 0.000 0.989 673 R CB -0.327 29.965 30.300 -0.015 0.000 0.876 673 R HN 0.153 nan 8.270 nan 0.000 0.457 674 L N 0.105 121.322 121.223 -0.010 0.000 2.341 674 L HA 0.116 4.456 4.340 -0.000 0.000 0.214 674 L C 1.927 178.793 176.870 -0.006 0.000 1.115 674 L CA 1.148 55.983 54.840 -0.008 0.000 0.820 674 L CB -0.340 41.714 42.059 -0.008 0.000 0.944 674 L HN 0.044 nan 8.230 nan 0.000 0.452 675 A N -1.972 120.844 122.820 -0.006 0.000 2.169 675 A HA -0.011 4.309 4.320 -0.000 0.000 0.212 675 A C 2.045 179.626 177.584 -0.004 0.000 1.153 675 A CA 1.325 53.360 52.037 -0.005 0.000 0.756 675 A CB -0.635 18.363 19.000 -0.004 0.000 0.813 675 A HN 0.483 nan 8.150 nan 0.000 0.471 676 T N -2.746 111.805 114.554 -0.005 0.000 3.033 676 T HA 0.338 4.688 4.350 -0.000 0.000 0.248 676 T C 2.073 176.769 174.700 -0.005 0.000 1.040 676 T CA 0.797 62.894 62.100 -0.005 0.000 1.133 676 T CB -0.317 68.547 68.868 -0.006 0.000 0.895 676 T HN 0.371 nan 8.240 nan 0.000 0.465 677 A N 1.785 124.601 122.820 -0.006 0.000 1.883 677 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 677 A C 2.192 179.774 177.584 -0.005 0.000 1.186 677 A CA 1.314 53.348 52.037 -0.006 0.000 0.624 677 A CB -0.917 18.079 19.000 -0.007 0.000 0.822 677 A HN 0.367 nan 8.150 nan 0.000 0.444 678 L N -0.431 120.789 121.223 -0.005 0.000 2.217 678 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 678 L C 2.546 179.414 176.870 -0.003 0.000 1.107 678 L CA 1.862 56.699 54.840 -0.004 0.000 0.783 678 L CB -0.722 41.335 42.059 -0.003 0.000 0.919 678 L HN 0.621 nan 8.230 nan 0.000 0.442 679 Q N 0.935 120.733 119.800 -0.003 0.000 1.917 679 Q HA -0.249 4.091 4.340 -0.000 0.000 0.205 679 Q C 1.468 177.467 176.000 -0.003 0.000 0.988 679 Q CA 2.012 57.813 55.803 -0.003 0.000 0.851 679 Q CB -0.003 28.733 28.738 -0.003 0.000 0.916 679 Q HN 0.461 nan 8.270 nan 0.000 0.424 680 K N 0.309 120.708 120.400 -0.003 0.000 2.632 680 K HA -0.026 4.294 4.320 -0.000 0.000 0.196 680 K C 1.266 177.864 176.600 -0.003 0.000 1.023 680 K CA 0.432 56.717 56.287 -0.003 0.000 1.098 680 K CB 0.034 32.532 32.500 -0.003 0.000 0.862 680 K HN 0.177 nan 8.250 nan 0.000 0.504 681 L N 0.503 121.724 121.223 -0.003 0.000 2.221 681 L HA 0.141 4.481 4.340 -0.000 0.000 0.202 681 L C 2.161 179.029 176.870 -0.002 0.000 1.074 681 L CA 1.442 56.280 54.840 -0.003 0.000 0.795 681 L CB -0.073 41.984 42.059 -0.003 0.000 0.960 681 L HN 0.371 nan 8.230 nan 0.000 0.458 682 E N -0.679 119.520 120.200 -0.002 0.000 2.170 682 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 682 E C 1.758 178.357 176.600 -0.002 0.000 0.981 682 E CA 0.636 57.035 56.400 -0.002 0.000 0.830 682 E CB 0.169 29.868 29.700 -0.002 0.000 0.775 682 E HN 0.555 nan 8.360 nan 0.000 0.470 683 E N 0.138 120.337 120.200 -0.002 0.000 2.204 683 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 683 E C 1.929 178.528 176.600 -0.002 0.000 0.989 683 E CA 0.660 57.059 56.400 -0.002 0.000 0.824 683 E CB 0.027 29.726 29.700 -0.002 0.000 0.756 683 E HN 0.224 nan 8.360 nan 0.000 0.477 684 A N 1.690 124.508 122.820 -0.002 0.000 1.898 684 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 684 A C 1.946 179.529 177.584 -0.002 0.000 1.181 684 A CA 1.182 53.218 52.037 -0.002 0.000 0.620 684 A CB -0.266 18.733 19.000 -0.002 0.000 0.819 684 A HN 0.138 nan 8.150 nan 0.000 0.442 685 E N 0.078 120.277 120.200 -0.002 0.000 2.017 685 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 685 E C 2.016 178.615 176.600 -0.002 0.000 0.997 685 E CA 1.476 57.875 56.400 -0.002 0.000 0.804 685 E CB -0.233 29.466 29.700 -0.002 0.000 0.757 685 E HN 0.549 nan 8.360 nan 0.000 0.448 686 K N 0.489 120.888 120.400 -0.001 0.000 2.160 686 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 686 K C 2.103 178.702 176.600 -0.001 0.000 1.047 686 K CA 1.140 57.426 56.287 -0.001 0.000 0.930 686 K CB -0.163 32.336 32.500 -0.001 0.000 0.720 686 K HN 0.089 nan 8.250 nan 0.000 0.450 687 A N 1.378 124.197 122.820 -0.002 0.000 1.898 687 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 687 A C 2.378 179.961 177.584 -0.002 0.000 1.181 687 A CA 1.583 53.620 52.037 -0.002 0.000 0.620 687 A CB -0.590 18.409 19.000 -0.002 0.000 0.819 687 A HN 0.316 nan 8.150 nan 0.000 0.442 688 A N 0.295 123.114 122.820 -0.002 0.000 1.902 688 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 688 A C 1.714 179.297 177.584 -0.001 0.000 1.181 688 A CA 2.041 54.077 52.037 -0.001 0.000 0.623 688 A CB -0.784 18.216 19.000 -0.001 0.000 0.818 688 A HN 0.521 nan 8.150 nan 0.000 0.443 689 D N -0.883 119.516 120.400 -0.001 0.000 2.117 689 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 689 D C 2.016 178.315 176.300 -0.001 0.000 0.987 689 D CA 1.428 55.427 54.000 -0.001 0.000 0.829 689 D CB -0.084 40.715 40.800 -0.001 0.000 0.961 689 D HN 0.677 nan 8.370 nan 0.000 0.460 690 E N 0.351 120.550 120.200 -0.001 0.000 2.017 690 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 690 E C 1.921 178.520 176.600 -0.001 0.000 0.997 690 E CA 1.233 57.632 56.400 -0.001 0.000 0.804 690 E CB 0.061 29.760 29.700 -0.001 0.000 0.757 690 E HN 0.102 nan 8.360 nan 0.000 0.448 691 S N 1.042 116.741 115.700 -0.001 0.000 2.387 691 S HA -0.185 4.285 4.470 -0.000 0.000 0.230 691 S C 1.760 176.359 174.600 -0.001 0.000 1.035 691 S CA 1.152 59.351 58.200 -0.001 0.000 1.014 691 S CB -0.265 62.934 63.200 -0.001 0.000 0.836 691 S HN 0.303 nan 8.310 nan 0.000 0.466 692 E N 1.058 121.257 120.200 -0.001 0.000 2.274 692 E HA -0.030 4.320 4.350 -0.000 0.000 0.194 692 E C 2.070 178.670 176.600 -0.001 0.000 0.996 692 E CA 0.461 56.860 56.400 -0.001 0.000 0.840 692 E CB 0.019 29.718 29.700 -0.001 0.000 0.772 692 E HN 0.440 nan 8.360 nan 0.000 0.491 693 R N -0.806 119.693 120.500 -0.001 0.000 2.093 693 R HA -0.011 4.329 4.340 -0.000 0.000 0.224 693 R C 2.397 178.696 176.300 -0.001 0.000 1.101 693 R CA 0.860 56.959 56.100 -0.001 0.000 0.979 693 R CB -0.278 30.021 30.300 -0.001 0.000 0.877 693 R HN 0.122 nan 8.270 nan 0.000 0.441 694 G N 1.068 109.867 108.800 -0.001 0.000 2.446 694 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 694 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 694 G C 1.391 176.290 174.900 -0.001 0.000 1.168 694 G CA 0.687 45.786 45.100 -0.001 0.000 0.771 694 G HN 0.200 nan 8.290 nan 0.000 0.551 695 M N 0.012 119.611 119.600 -0.001 0.000 2.073 695 M HA -0.095 4.385 4.480 -0.000 0.000 0.258 695 M C 2.541 178.841 176.300 -0.001 0.000 1.070 695 M CA 1.646 56.945 55.300 -0.001 0.000 1.103 695 M CB -0.061 32.538 32.600 -0.001 0.000 1.321 695 M HN 0.005 nan 8.290 nan 0.000 0.405 696 K N -0.451 119.949 120.400 -0.001 0.000 2.152 696 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 696 K C 1.915 178.515 176.600 -0.001 0.000 1.048 696 K CA 1.219 57.505 56.287 -0.001 0.000 0.933 696 K CB -1.060 31.439 32.500 -0.001 0.000 0.721 696 K HN 0.362 nan 8.250 nan 0.000 0.447 697 V N 0.940 120.853 119.914 -0.001 0.000 2.719 697 V HA -0.088 4.032 4.120 -0.000 0.000 0.252 697 V C 1.793 177.886 176.094 -0.001 0.000 1.065 697 V CA 0.714 63.013 62.300 -0.001 0.000 1.086 697 V CB -0.099 31.723 31.823 -0.001 0.000 0.700 697 V HN 0.122 nan 8.190 nan 0.000 0.467 698 I N -0.432 120.137 120.570 -0.001 0.000 3.578 698 I HA 0.053 4.223 4.170 -0.000 0.000 0.295 698 I C 1.966 178.082 176.117 -0.002 0.000 1.280 698 I CA 1.068 62.367 61.300 -0.002 0.000 1.347 698 I CB -0.096 37.903 38.000 -0.002 0.000 1.051 698 I HN 0.346 nan 8.210 nan 0.000 0.460 699 E N -0.210 119.989 120.200 -0.001 0.000 2.016 699 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 699 E C 2.137 178.736 176.600 -0.001 0.000 0.985 699 E CA 1.400 57.800 56.400 -0.001 0.000 0.802 699 E CB -0.141 29.558 29.700 -0.001 0.000 0.762 699 E HN 0.361 nan 8.360 nan 0.000 0.448 700 S N 0.857 116.556 115.700 -0.001 0.000 2.440 700 S HA -0.106 4.364 4.470 -0.000 0.000 0.238 700 S C 1.748 176.348 174.600 -0.002 0.000 1.010 700 S CA 0.737 58.936 58.200 -0.001 0.000 0.972 700 S CB -0.101 63.098 63.200 -0.001 0.000 0.774 700 S HN 0.150 nan 8.310 nan 0.000 0.501 701 R N 1.406 121.905 120.500 -0.002 0.000 2.090 701 R HA 0.190 4.530 4.340 -0.000 0.000 0.228 701 R C 2.460 178.758 176.300 -0.002 0.000 1.110 701 R CA 1.123 57.222 56.100 -0.002 0.000 0.973 701 R CB -1.059 29.240 30.300 -0.002 0.000 0.869 701 R HN 0.453 nan 8.270 nan 0.000 0.440 702 A N 0.932 123.751 122.820 -0.002 0.000 2.015 702 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 702 A C 2.055 179.637 177.584 -0.002 0.000 1.163 702 A CA 1.102 53.138 52.037 -0.002 0.000 0.646 702 A CB -0.195 18.804 19.000 -0.002 0.000 0.806 702 A HN 0.332 nan 8.150 nan 0.000 0.448 703 Q N -0.875 118.924 119.800 -0.002 0.000 2.089 703 Q HA -0.059 4.281 4.340 -0.000 0.000 0.195 703 Q C 2.201 178.200 176.000 -0.002 0.000 0.963 703 Q CA 1.226 57.028 55.803 -0.002 0.000 0.834 703 Q CB -0.107 28.630 28.738 -0.002 0.000 0.906 703 Q HN 0.670 nan 8.270 nan 0.000 0.452 704 K N 1.023 121.422 120.400 -0.002 0.000 1.967 704 K HA -0.176 4.144 4.320 -0.000 0.000 0.212 704 K C 1.197 177.795 176.600 -0.003 0.000 1.044 704 K CA 2.079 58.364 56.287 -0.002 0.000 0.942 704 K CB 0.048 32.546 32.500 -0.002 0.000 0.726 704 K HN 0.115 nan 8.250 nan 0.000 0.440 705 D N 0.165 120.563 120.400 -0.003 0.000 2.277 705 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 705 D C 1.498 177.795 176.300 -0.004 0.000 0.962 705 D CA 0.979 54.977 54.000 -0.003 0.000 0.865 705 D CB 0.099 40.897 40.800 -0.003 0.000 0.939 705 D HN 0.464 nan 8.370 nan 0.000 0.510 706 E N 0.701 120.899 120.200 -0.003 0.000 2.060 706 E HA -0.089 4.261 4.350 -0.000 0.000 0.189 706 E C 1.904 178.502 176.600 -0.003 0.000 0.974 706 E CA 0.554 56.952 56.400 -0.003 0.000 0.808 706 E CB -0.052 29.647 29.700 -0.003 0.000 0.768 706 E HN 0.289 nan 8.360 nan 0.000 0.453 707 E N 1.862 122.060 120.200 -0.003 0.000 2.014 707 E HA -0.208 4.142 4.350 -0.000 0.000 0.190 707 E C 0.813 177.411 176.600 -0.003 0.000 0.980 707 E CA 1.061 57.459 56.400 -0.003 0.000 0.807 707 E CB 0.140 29.839 29.700 -0.002 0.000 0.770 707 E HN 0.028 nan 8.360 nan 0.000 0.451 708 K N -0.503 119.895 120.400 -0.003 0.000 5.240 708 K HA -0.331 3.989 4.320 -0.000 0.000 0.296 708 K C 1.810 178.408 176.600 -0.004 0.000 0.663 708 K CA 2.577 58.862 56.287 -0.003 0.000 1.051 708 K CB -1.407 31.091 32.500 -0.003 0.000 0.767 708 K HN 0.324 nan 8.250 nan 0.000 0.850 709 M N 1.560 121.158 119.600 -0.004 0.000 2.619 709 M HA -0.061 4.419 4.480 -0.000 0.000 0.251 709 M C 2.065 178.362 176.300 -0.006 0.000 1.106 709 M CA 1.085 56.382 55.300 -0.005 0.000 1.086 709 M CB 0.026 32.622 32.600 -0.005 0.000 1.465 709 M HN 0.357 nan 8.290 nan 0.000 0.506 710 E N 0.509 120.706 120.200 -0.005 0.000 2.122 710 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 710 E C 1.844 178.441 176.600 -0.005 0.000 0.977 710 E CA 0.585 56.982 56.400 -0.005 0.000 0.820 710 E CB 0.119 29.816 29.700 -0.004 0.000 0.770 710 E HN 0.546 nan 8.360 nan 0.000 0.462 711 I N 1.146 121.713 120.570 -0.004 0.000 2.361 711 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 711 I C 2.275 178.389 176.117 -0.006 0.000 1.133 711 I CA 1.140 62.437 61.300 -0.004 0.000 1.413 711 I CB 0.035 38.033 38.000 -0.003 0.000 1.073 711 I HN 0.230 nan 8.210 nan 0.000 0.424 712 Q N -0.196 119.600 119.800 -0.007 0.000 2.230 712 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 712 Q C 1.944 177.937 176.000 -0.011 0.000 0.963 712 Q CA 0.840 56.638 55.803 -0.008 0.000 0.866 712 Q CB -0.013 28.721 28.738 -0.008 0.000 0.931 712 Q HN 0.441 nan 8.270 nan 0.000 0.452 713 E N 0.880 121.073 120.200 -0.012 0.000 2.150 713 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 713 E C 1.820 178.409 176.600 -0.018 0.000 0.985 713 E CA 0.575 56.965 56.400 -0.016 0.000 0.814 713 E CB 0.052 29.744 29.700 -0.013 0.000 0.752 713 E HN 0.367 nan 8.360 nan 0.000 0.466 714 I N 0.286 120.849 120.570 -0.013 0.000 2.480 714 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 714 I C 2.455 178.565 176.117 -0.012 0.000 1.124 714 I CA 0.728 62.022 61.300 -0.011 0.000 1.444 714 I CB 0.089 38.087 38.000 -0.004 0.000 1.098 714 I HN 0.055 nan 8.210 nan 0.000 0.428 715 Q N 0.101 119.895 119.800 -0.010 0.000 2.224 715 Q HA -0.215 4.125 4.340 -0.000 0.000 0.203 715 Q C 2.090 178.081 176.000 -0.015 0.000 0.970 715 Q CA 1.117 56.915 55.803 -0.009 0.000 0.865 715 Q CB 0.129 28.863 28.738 -0.007 0.000 0.922 715 Q HN 0.422 nan 8.270 nan 0.000 0.445 716 L N 0.552 121.763 121.223 -0.022 0.000 2.109 716 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 716 L C 1.691 178.531 176.870 -0.049 0.000 1.086 716 L CA 1.736 56.558 54.840 -0.030 0.000 0.760 716 L CB -0.033 42.008 42.059 -0.029 0.000 0.910 716 L HN -0.012 nan 8.230 nan 0.000 0.437 717 K N -0.939 119.427 120.400 -0.056 0.000 2.167 717 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 717 K C 1.946 178.488 176.600 -0.097 0.000 1.052 717 K CA 1.056 57.283 56.287 -0.101 0.000 0.956 717 K CB 0.017 32.466 32.500 -0.085 0.000 0.735 717 K HN 0.370 nan 8.250 nan 0.000 0.451 718 E N 1.104 121.288 120.200 -0.027 0.000 2.028 718 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 718 E C 1.980 178.593 176.600 0.021 0.000 0.988 718 E CA 1.083 57.495 56.400 0.019 0.000 0.799 718 E CB -0.058 29.653 29.700 0.018 0.000 0.755 718 E HN 0.274 nan 8.360 nan 0.000 0.447 719 A N 1.554 124.373 122.820 -0.001 0.000 1.978 719 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 719 A C 2.119 179.701 177.584 -0.003 0.000 1.170 719 A CA 1.777 53.814 52.037 -0.000 0.000 0.636 719 A CB -0.545 18.449 19.000 -0.010 0.000 0.810 719 A HN 0.209 nan 8.150 nan 0.000 0.448 720 K N -1.427 118.953 120.400 -0.035 0.000 2.025 720 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 720 K C 1.865 178.470 176.600 0.008 0.000 1.049 720 K CA 1.490 57.745 56.287 -0.053 0.000 0.933 720 K CB -0.282 32.133 32.500 -0.141 0.000 0.714 720 K HN 0.561 nan 8.250 nan 0.000 0.438 721 H N 0.290 119.360 119.070 -0.001 0.000 2.495 721 H HA -0.012 4.544 4.556 -0.000 0.000 0.287 721 H C 1.847 177.174 175.328 -0.001 0.000 1.033 721 H CA 0.696 56.744 56.048 -0.000 0.000 1.307 721 H CB 0.081 29.843 29.762 0.000 0.000 1.401 721 H HN 0.265 nan 8.280 nan 0.000 0.555 722 I N 0.008 120.646 120.570 0.115 0.000 2.617 722 I HA -0.140 4.030 4.170 -0.000 0.000 0.256 722 I C 2.225 178.365 176.117 0.039 0.000 1.167 722 I CA 0.648 61.981 61.300 0.056 0.000 1.469 722 I CB -0.092 37.928 38.000 0.033 0.000 1.098 722 I HN 0.156 nan 8.210 nan 0.000 0.436 723 A N 0.795 123.639 122.820 0.040 0.000 1.835 723 A HA -0.263 4.057 4.320 -0.000 0.000 0.215 723 A C 2.059 179.666 177.584 0.039 0.000 1.199 723 A CA 1.942 53.994 52.037 0.024 0.000 0.615 723 A CB -0.838 18.173 19.000 0.018 0.000 0.838 723 A HN 0.476 nan 8.150 nan 0.000 0.444 724 E N -0.495 119.746 120.200 0.068 0.000 2.147 724 E HA -0.277 4.073 4.350 -0.000 0.000 0.199 724 E C 1.703 178.333 176.600 0.049 0.000 1.005 724 E CA 1.582 58.025 56.400 0.072 0.000 0.810 724 E CB -0.255 29.517 29.700 0.120 0.000 0.736 724 E HN 0.788 nan 8.360 nan 0.000 0.460 725 D N -0.205 120.218 120.400 0.039 0.000 2.117 725 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 725 D C 1.872 178.187 176.300 0.026 0.000 0.987 725 D CA 1.422 55.435 54.000 0.021 0.000 0.829 725 D CB -0.019 40.788 40.800 0.011 0.000 0.961 725 D HN 0.184 nan 8.370 nan 0.000 0.460 726 A N -0.061 122.771 122.820 0.020 0.000 1.969 726 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 726 A C 1.812 179.419 177.584 0.039 0.000 1.169 726 A CA 1.853 53.895 52.037 0.008 0.000 0.635 726 A CB -0.583 18.399 19.000 -0.031 0.000 0.810 726 A HN 0.278 nan 8.150 nan 0.000 0.445 727 D N -0.616 119.819 120.400 0.057 0.000 2.077 727 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 727 D C 2.235 178.606 176.300 0.119 0.000 0.986 727 D CA 1.416 55.477 54.000 0.102 0.000 0.829 727 D CB -0.169 40.677 40.800 0.076 0.000 0.983 727 D HN 0.362 nan 8.370 nan 0.000 0.453 728 R N 0.659 121.204 120.500 0.075 0.000 2.096 728 R HA -0.097 4.243 4.340 -0.000 0.000 0.240 728 R C 1.884 178.226 176.300 0.068 0.000 1.139 728 R CA 1.102 57.237 56.100 0.059 0.000 0.952 728 R CB -0.135 30.186 30.300 0.036 0.000 0.854 728 R HN 0.148 nan 8.270 nan 0.000 0.436 729 K N -0.343 120.103 120.400 0.076 0.000 2.486 729 K HA -0.118 4.202 4.320 -0.000 0.000 0.194 729 K C 1.482 178.171 176.600 0.148 0.000 1.033 729 K CA 0.684 57.019 56.287 0.081 0.000 1.004 729 K CB 0.091 32.626 32.500 0.058 0.000 0.798 729 K HN 0.416 nan 8.250 nan 0.000 0.495 730 Y N 1.467 121.769 120.300 0.003 0.000 2.517 730 Y HA -0.042 4.508 4.550 -0.000 0.000 0.281 730 Y C 1.437 177.338 175.900 0.002 0.000 1.125 730 Y CA 0.476 58.578 58.100 0.003 0.000 1.283 730 Y CB 0.493 38.955 38.460 0.004 0.000 1.042 730 Y HN 0.115 nan 8.280 nan 0.000 0.547 731 E N -0.068 120.166 120.200 0.058 0.000 2.385 731 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 731 E C 1.456 178.048 176.600 -0.014 0.000 1.013 731 E CA 0.536 56.924 56.400 -0.020 0.000 0.866 731 E CB 0.183 29.886 29.700 0.004 0.000 0.832 731 E HN 0.617 nan 8.360 nan 0.000 0.500 732 E N 0.525 120.735 120.200 0.017 0.000 2.051 732 E HA -0.091 4.259 4.350 -0.000 0.000 0.189 732 E C 2.183 178.786 176.600 0.005 0.000 0.979 732 E CA 0.545 56.951 56.400 0.011 0.000 0.803 732 E CB 0.111 29.825 29.700 0.023 0.000 0.761 732 E HN -0.014 nan 8.360 nan 0.000 0.451 733 V N 1.550 121.480 119.914 0.026 0.000 2.231 733 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 733 V C 2.263 178.337 176.094 -0.033 0.000 1.054 733 V CA 2.318 64.636 62.300 0.030 0.000 1.015 733 V CB -0.565 31.335 31.823 0.128 0.000 0.638 733 V HN 0.375 nan 8.190 nan 0.000 0.444 734 A N -1.470 121.281 122.820 -0.115 0.000 2.021 734 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 734 A C 2.351 179.874 177.584 -0.103 0.000 1.163 734 A CA 1.046 52.986 52.037 -0.162 0.000 0.676 734 A CB -0.404 18.402 19.000 -0.323 0.000 0.818 734 A HN 0.438 nan 8.150 nan 0.000 0.453 735 R N 0.113 120.568 120.500 -0.075 0.000 2.073 735 R HA -0.043 4.297 4.340 -0.000 0.000 0.229 735 R C 1.743 178.022 176.300 -0.036 0.000 1.120 735 R CA 1.440 57.510 56.100 -0.051 0.000 0.967 735 R CB -0.160 30.118 30.300 -0.036 0.000 0.862 735 R HN 0.441 nan 8.270 nan 0.000 0.436 736 K N 0.306 120.689 120.400 -0.028 0.000 2.365 736 K HA -0.119 4.201 4.320 -0.000 0.000 0.199 736 K C 1.894 178.482 176.600 -0.020 0.000 1.045 736 K CA 0.475 56.751 56.287 -0.018 0.000 0.962 736 K CB -0.024 32.470 32.500 -0.009 0.000 0.759 736 K HN 0.047 nan 8.250 nan 0.000 0.469 737 L N 0.641 121.846 121.223 -0.030 0.000 1.973 737 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 737 L C 2.151 179.004 176.870 -0.028 0.000 1.073 737 L CA 1.412 56.235 54.840 -0.029 0.000 0.746 737 L CB -0.670 41.364 42.059 -0.042 0.000 0.891 737 L HN -0.084 nan 8.230 nan 0.000 0.433 738 V N -0.559 119.334 119.914 -0.035 0.000 2.515 738 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 738 V C 2.357 178.438 176.094 -0.021 0.000 1.058 738 V CA 1.961 64.243 62.300 -0.029 0.000 1.064 738 V CB -0.145 31.658 31.823 -0.035 0.000 0.675 738 V HN 0.505 nan 8.190 nan 0.000 0.461 739 I N -0.411 120.147 120.570 -0.020 0.000 2.286 739 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 739 I C 1.784 177.894 176.117 -0.012 0.000 1.104 739 I CA 1.674 62.965 61.300 -0.015 0.000 1.397 739 I CB 0.082 38.073 38.000 -0.015 0.000 1.072 739 I HN 0.241 nan 8.210 nan 0.000 0.417 740 I N 0.182 120.745 120.570 -0.011 0.000 3.646 740 I HA -0.075 4.095 4.170 -0.000 0.000 0.301 740 I C 1.847 177.959 176.117 -0.008 0.000 1.276 740 I CA 0.357 61.652 61.300 -0.008 0.000 1.254 740 I CB -0.309 37.687 38.000 -0.007 0.000 1.020 740 I HN 0.300 nan 8.210 nan 0.000 0.473 741 E N 0.722 120.916 120.200 -0.010 0.000 2.057 741 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 741 E C 2.184 178.780 176.600 -0.008 0.000 0.969 741 E CA 0.620 57.014 56.400 -0.009 0.000 0.812 741 E CB 0.224 29.917 29.700 -0.012 0.000 0.777 741 E HN 0.226 nan 8.360 nan 0.000 0.455 742 S N 0.767 116.462 115.700 -0.009 0.000 2.447 742 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 742 S C 1.173 175.770 174.600 -0.006 0.000 1.006 742 S CA 1.075 59.271 58.200 -0.008 0.000 0.957 742 S CB -0.108 63.087 63.200 -0.008 0.000 0.773 742 S HN 0.207 nan 8.310 nan 0.000 0.507 743 D N 0.279 120.675 120.400 -0.006 0.000 2.323 743 D HA 0.101 4.741 4.640 -0.000 0.000 0.209 743 D C 1.625 177.923 176.300 -0.004 0.000 0.973 743 D CA 0.101 54.098 54.000 -0.005 0.000 0.874 743 D CB 0.030 40.827 40.800 -0.005 0.000 0.930 743 D HN 0.155 nan 8.370 nan 0.000 0.521 744 L N 0.766 121.986 121.223 -0.004 0.000 2.056 744 L HA -0.073 4.266 4.340 -0.000 0.000 0.207 744 L C 1.837 178.705 176.870 -0.003 0.000 1.078 744 L CA 1.607 56.445 54.840 -0.003 0.000 0.749 744 L CB -0.197 41.860 42.059 -0.003 0.000 0.901 744 L HN 0.007 nan 8.230 nan 0.000 0.433 745 E N -0.721 119.477 120.200 -0.004 0.000 2.005 745 E HA -0.310 4.040 4.350 -0.000 0.000 0.198 745 E C 2.255 178.853 176.600 -0.003 0.000 1.010 745 E CA 1.403 57.801 56.400 -0.003 0.000 0.825 745 E CB -0.396 29.301 29.700 -0.004 0.000 0.769 745 E HN 0.334 nan 8.360 nan 0.000 0.456 746 R N 0.726 121.224 120.500 -0.003 0.000 2.140 746 R HA -0.262 4.078 4.340 -0.000 0.000 0.250 746 R C 2.184 178.482 176.300 -0.003 0.000 1.150 746 R CA 1.750 57.849 56.100 -0.003 0.000 0.966 746 R CB -0.282 30.016 30.300 -0.003 0.000 0.869 746 R HN 0.221 nan 8.270 nan 0.000 0.445 747 A N -0.006 122.813 122.820 -0.002 0.000 1.968 747 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 747 A C 1.943 179.525 177.584 -0.002 0.000 1.169 747 A CA 1.234 53.270 52.037 -0.002 0.000 0.638 747 A CB -0.314 18.685 19.000 -0.002 0.000 0.812 747 A HN 0.524 nan 8.150 nan 0.000 0.446 748 E N -0.111 120.088 120.200 -0.002 0.000 2.015 748 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 748 E C 1.961 178.560 176.600 -0.002 0.000 0.991 748 E CA 1.274 57.673 56.400 -0.002 0.000 0.802 748 E CB -0.115 29.584 29.700 -0.002 0.000 0.759 748 E HN 0.719 nan 8.360 nan 0.000 0.447 749 E N 0.252 120.450 120.200 -0.002 0.000 2.130 749 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 749 E C 2.176 178.775 176.600 -0.002 0.000 0.998 749 E CA 0.889 57.288 56.400 -0.002 0.000 0.806 749 E CB -0.082 29.617 29.700 -0.002 0.000 0.738 749 E HN 0.129 nan 8.360 nan 0.000 0.459 750 R N 0.301 120.800 120.500 -0.002 0.000 2.115 750 R HA -0.084 4.256 4.340 -0.000 0.000 0.230 750 R C 2.314 178.614 176.300 -0.001 0.000 1.111 750 R CA 0.937 57.036 56.100 -0.002 0.000 0.976 750 R CB -0.217 30.082 30.300 -0.002 0.000 0.870 750 R HN 0.130 nan 8.270 nan 0.000 0.445 751 A N 1.620 124.439 122.820 -0.001 0.000 1.828 751 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 751 A C 1.859 179.442 177.584 -0.001 0.000 1.203 751 A CA 1.409 53.445 52.037 -0.001 0.000 0.614 751 A CB -0.575 18.424 19.000 -0.001 0.000 0.844 751 A HN 0.303 nan 8.150 nan 0.000 0.445 752 E N -0.670 119.529 120.200 -0.001 0.000 2.208 752 E HA -0.263 4.087 4.350 -0.000 0.000 0.202 752 E C 1.858 178.457 176.600 -0.001 0.000 1.014 752 E CA 1.384 57.783 56.400 -0.001 0.000 0.819 752 E CB -0.373 29.327 29.700 -0.001 0.000 0.735 752 E HN 0.490 nan 8.360 nan 0.000 0.469 753 L N 0.436 121.659 121.223 -0.001 0.000 2.072 753 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 753 L C 2.329 179.198 176.870 -0.001 0.000 1.079 753 L CA 1.718 56.557 54.840 -0.001 0.000 0.752 753 L CB -0.432 41.626 42.059 -0.001 0.000 0.906 753 L HN -0.071 nan 8.230 nan 0.000 0.436 754 S N -1.166 114.534 115.700 -0.001 0.000 2.453 754 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 754 S C 1.773 176.373 174.600 -0.001 0.000 1.005 754 S CA 1.136 59.336 58.200 -0.001 0.000 0.949 754 S CB -0.177 63.023 63.200 -0.001 0.000 0.774 754 S HN 0.606 nan 8.310 nan 0.000 0.510 755 E N -0.051 120.148 120.200 -0.001 0.000 2.140 755 E HA 0.066 4.416 4.350 -0.000 0.000 0.191 755 E C 2.272 178.871 176.600 -0.001 0.000 0.973 755 E CA 0.549 56.949 56.400 -0.001 0.000 0.829 755 E CB -0.415 29.285 29.700 -0.001 0.000 0.781 755 E HN 0.560 nan 8.360 nan 0.000 0.466 756 G N 2.305 111.105 108.800 -0.001 0.000 2.459 756 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 756 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 756 G C 1.576 176.475 174.900 -0.001 0.000 1.183 756 G CA 0.559 45.659 45.100 -0.001 0.000 0.776 756 G HN 0.015 nan 8.290 nan 0.000 0.552 757 K N -0.053 120.346 120.400 -0.001 0.000 2.160 757 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 757 K C 2.573 179.172 176.600 -0.001 0.000 1.047 757 K CA 0.851 57.137 56.287 -0.001 0.000 0.930 757 K CB -0.746 31.753 32.500 -0.001 0.000 0.720 757 K HN 0.367 nan 8.250 nan 0.000 0.450 758 C N 0.385 119.684 119.300 -0.001 0.000 2.455 758 C HA -0.108 4.352 4.460 -0.000 0.000 0.281 758 C C 2.848 177.837 174.990 -0.002 0.000 1.237 758 C CA 1.138 60.156 59.018 -0.002 0.000 1.726 758 C CB -1.002 26.737 27.740 -0.002 0.000 2.068 758 C HN 0.569 nan 8.230 nan 0.000 0.466 759 A N -0.345 122.474 122.820 -0.002 0.000 2.032 759 A HA -0.259 4.061 4.320 -0.000 0.000 0.221 759 A C 1.989 179.572 177.584 -0.002 0.000 1.165 759 A CA 2.082 54.117 52.037 -0.002 0.000 0.645 759 A CB -0.648 18.351 19.000 -0.002 0.000 0.807 759 A HN 0.781 nan 8.150 nan 0.000 0.453 760 E N -0.287 119.912 120.200 -0.002 0.000 2.001 760 E HA -0.140 4.209 4.350 -0.000 0.000 0.195 760 E C 1.838 178.437 176.600 -0.002 0.000 1.002 760 E CA 1.220 57.619 56.400 -0.002 0.000 0.819 760 E CB -0.239 29.460 29.700 -0.002 0.000 0.769 760 E HN 0.624 nan 8.360 nan 0.000 0.454 761 L N 0.737 121.959 121.223 -0.002 0.000 2.261 761 L HA -0.196 4.144 4.340 -0.000 0.000 0.216 761 L C 2.112 178.981 176.870 -0.002 0.000 1.114 761 L CA 1.056 55.894 54.840 -0.002 0.000 0.777 761 L CB -0.257 41.801 42.059 -0.002 0.000 0.910 761 L HN 0.199 nan 8.230 nan 0.000 0.440 762 E N -0.578 119.620 120.200 -0.002 0.000 2.216 762 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 762 E C 1.894 178.492 176.600 -0.003 0.000 0.973 762 E CA 0.304 56.702 56.400 -0.003 0.000 0.851 762 E CB 0.195 29.894 29.700 -0.002 0.000 0.804 762 E HN 0.438 nan 8.360 nan 0.000 0.477 763 E N 1.370 121.568 120.200 -0.003 0.000 2.152 763 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 763 E C 1.629 178.228 176.600 -0.003 0.000 0.983 763 E CA 0.638 57.036 56.400 -0.003 0.000 0.818 763 E CB 0.252 29.951 29.700 -0.003 0.000 0.758 763 E HN 0.220 nan 8.360 nan 0.000 0.467 764 E N 0.684 120.882 120.200 -0.003 0.000 2.031 764 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 764 E C 2.225 178.823 176.600 -0.004 0.000 0.994 764 E CA 1.155 57.553 56.400 -0.003 0.000 0.800 764 E CB -0.192 29.507 29.700 -0.003 0.000 0.752 764 E HN 0.335 nan 8.360 nan 0.000 0.447 765 I N 1.209 121.776 120.570 -0.004 0.000 2.423 765 I HA -0.300 3.870 4.170 -0.000 0.000 0.254 765 I C 2.486 178.600 176.117 -0.005 0.000 1.151 765 I CA 1.156 62.454 61.300 -0.004 0.000 1.421 765 I CB 0.023 38.021 38.000 -0.004 0.000 1.079 765 I HN 0.039 nan 8.210 nan 0.000 0.431 766 K N 0.109 120.506 120.400 -0.005 0.000 2.031 766 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 766 K C 1.903 178.500 176.600 -0.006 0.000 1.049 766 K CA 1.987 58.270 56.287 -0.005 0.000 0.939 766 K CB -0.117 32.381 32.500 -0.005 0.000 0.717 766 K HN 0.400 nan 8.250 nan 0.000 0.438 767 T N -1.207 113.343 114.554 -0.006 0.000 2.995 767 T HA -0.058 4.292 4.350 -0.000 0.000 0.269 767 T C 1.705 176.400 174.700 -0.008 0.000 1.091 767 T CA 0.818 62.914 62.100 -0.006 0.000 1.128 767 T CB 0.193 69.058 68.868 -0.005 0.000 0.891 767 T HN 0.081 nan 8.240 nan 0.000 0.492 768 V N 2.511 122.421 119.914 -0.007 0.000 3.650 768 V HA 0.055 4.175 4.120 -0.000 0.000 0.271 768 V C 2.345 178.433 176.094 -0.009 0.000 1.281 768 V CA 1.394 63.689 62.300 -0.008 0.000 1.120 768 V CB -0.464 31.355 31.823 -0.006 0.000 0.856 768 V HN 0.783 nan 8.190 nan 0.000 0.443 769 T N -2.850 111.699 114.554 -0.009 0.000 2.976 769 T HA -0.034 4.316 4.350 -0.000 0.000 0.257 769 T C 1.801 176.494 174.700 -0.012 0.000 1.051 769 T CA 0.815 62.909 62.100 -0.010 0.000 1.141 769 T CB -0.365 68.498 68.868 -0.008 0.000 0.881 769 T HN 0.359 nan 8.240 nan 0.000 0.461 770 N N 2.252 120.945 118.700 -0.011 0.000 2.025 770 N HA -0.092 4.648 4.740 -0.000 0.000 0.194 770 N C 1.853 177.353 175.510 -0.016 0.000 1.044 770 N CA 1.319 54.361 53.050 -0.013 0.000 0.851 770 N CB -0.693 37.787 38.487 -0.012 0.000 1.036 770 N HN 0.293 nan 8.380 nan 0.000 0.422 771 N N 0.797 119.488 118.700 -0.015 0.000 2.443 771 N HA -0.084 4.656 4.740 -0.000 0.000 0.184 771 N C 1.547 177.045 175.510 -0.021 0.000 1.037 771 N CA 0.243 53.283 53.050 -0.018 0.000 0.896 771 N CB -0.246 38.233 38.487 -0.015 0.000 0.959 771 N HN 0.137 nan 8.380 nan 0.000 0.442 772 L N 0.686 121.898 121.223 -0.018 0.000 2.072 772 L HA -0.013 4.327 4.340 -0.000 0.000 0.205 772 L C 1.939 178.795 176.870 -0.024 0.000 1.079 772 L CA 1.548 56.376 54.840 -0.019 0.000 0.752 772 L CB -0.221 41.829 42.059 -0.015 0.000 0.906 772 L HN 0.050 nan 8.230 nan 0.000 0.436 773 K N -1.614 118.772 120.400 -0.024 0.000 2.103 773 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 773 K C 2.095 178.673 176.600 -0.036 0.000 1.052 773 K CA 1.261 57.532 56.287 -0.027 0.000 0.945 773 K CB -0.087 32.399 32.500 -0.023 0.000 0.722 773 K HN 0.182 nan 8.250 nan 0.000 0.443 774 S N 1.441 117.119 115.700 -0.037 0.000 2.357 774 S HA -0.020 4.450 4.470 -0.000 0.000 0.221 774 S C 1.892 176.453 174.600 -0.064 0.000 1.031 774 S CA 0.862 59.034 58.200 -0.047 0.000 0.982 774 S CB -0.168 63.009 63.200 -0.038 0.000 0.853 774 S HN 0.168 nan 8.310 nan 0.000 0.458 775 L N 1.242 122.431 121.223 -0.057 0.000 2.131 775 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 775 L C 2.607 179.429 176.870 -0.079 0.000 1.092 775 L CA 1.155 55.954 54.840 -0.068 0.000 0.759 775 L CB -0.439 41.593 42.059 -0.044 0.000 0.903 775 L HN 0.379 nan 8.230 nan 0.000 0.435 776 E N 0.089 120.252 120.200 -0.062 0.000 2.007 776 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 776 E C 2.281 178.835 176.600 -0.077 0.000 0.999 776 E CA 1.209 57.575 56.400 -0.056 0.000 0.811 776 E CB -0.146 29.530 29.700 -0.040 0.000 0.762 776 E HN 0.463 nan 8.360 nan 0.000 0.450 777 A N 0.885 123.658 122.820 -0.078 0.000 2.032 777 A HA -0.284 4.036 4.320 -0.000 0.000 0.221 777 A C 1.975 179.471 177.584 -0.146 0.000 1.165 777 A CA 1.623 53.606 52.037 -0.089 0.000 0.645 777 A CB -0.488 18.469 19.000 -0.072 0.000 0.807 777 A HN 0.272 nan 8.150 nan 0.000 0.453 778 Q N -0.921 118.756 119.800 -0.205 0.000 2.083 778 Q HA -0.014 4.326 4.340 -0.000 0.000 0.198 778 Q C 2.462 178.148 176.000 -0.524 0.000 0.969 778 Q CA 1.145 56.712 55.803 -0.393 0.000 0.838 778 Q CB -0.347 28.169 28.738 -0.370 0.000 0.900 778 Q HN 0.687 nan 8.270 nan 0.000 0.436 779 A N 1.452 124.105 122.820 -0.278 0.000 1.933 779 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 779 A C 1.813 179.361 177.584 -0.060 0.000 1.175 779 A CA 1.537 53.491 52.037 -0.139 0.000 0.628 779 A CB -0.368 18.598 19.000 -0.058 0.000 0.814 779 A HN 0.339 nan 8.150 nan 0.000 0.444 780 E N -0.348 119.807 120.200 -0.075 0.000 2.072 780 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 780 E C 2.078 178.668 176.600 -0.016 0.000 0.985 780 E CA 1.167 57.546 56.400 -0.035 0.000 0.801 780 E CB -0.197 29.478 29.700 -0.042 0.000 0.750 780 E HN 0.656 nan 8.360 nan 0.000 0.452 781 K N 0.594 120.963 120.400 -0.051 0.000 2.034 781 K HA -0.217 4.103 4.320 -0.000 0.000 0.214 781 K C 1.897 178.586 176.600 0.148 0.000 1.051 781 K CA 1.549 57.838 56.287 0.004 0.000 0.931 781 K CB -0.194 32.255 32.500 -0.084 0.000 0.715 781 K HN 0.132 nan 8.250 nan 0.000 0.446 782 Y N 1.265 121.527 120.300 -0.063 0.000 2.483 782 Y HA -0.073 4.477 4.550 -0.000 0.000 0.291 782 Y C 2.514 178.361 175.900 -0.088 0.000 1.143 782 Y CA 0.673 58.727 58.100 -0.077 0.000 1.289 782 Y CB -0.439 37.993 38.460 -0.046 0.000 0.983 782 Y HN 0.150 nan 8.280 nan 0.000 0.556 783 S N -0.596 115.154 115.700 0.083 0.000 2.356 783 S HA -0.130 4.340 4.470 -0.000 0.000 0.219 783 S C 1.858 176.443 174.600 -0.025 0.000 1.036 783 S CA 0.665 58.876 58.200 0.019 0.000 0.965 783 S CB -0.236 62.973 63.200 0.014 0.000 0.864 783 S HN 0.484 nan 8.310 nan 0.000 0.471 784 Q N 0.888 120.671 119.800 -0.029 0.000 2.124 784 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 784 Q C 1.778 177.707 176.000 -0.118 0.000 0.977 784 Q CA 0.830 56.602 55.803 -0.051 0.000 0.850 784 Q CB -0.082 28.635 28.738 -0.034 0.000 0.901 784 Q HN 0.179 nan 8.270 nan 0.000 0.429 785 K N 0.696 120.984 120.400 -0.185 0.000 2.296 785 K HA -0.074 4.246 4.320 -0.000 0.000 0.200 785 K C 1.648 177.919 176.600 -0.547 0.000 1.048 785 K CA 0.624 56.632 56.287 -0.466 0.000 0.966 785 K CB 0.130 32.304 32.500 -0.544 0.000 0.754 785 K HN 0.327 nan 8.250 nan 0.000 0.466 786 E N 1.373 121.423 120.200 -0.249 0.000 2.028 786 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 786 E C 1.273 177.842 176.600 -0.052 0.000 0.984 786 E CA 1.634 57.958 56.400 -0.126 0.000 0.800 786 E CB 0.133 29.805 29.700 -0.048 0.000 0.758 786 E HN 0.411 nan 8.360 nan 0.000 0.448 787 D N 0.343 120.717 120.400 -0.044 0.000 2.117 787 D HA -0.214 4.426 4.640 -0.000 0.000 0.198 787 D C 2.034 178.340 176.300 0.010 0.000 0.982 787 D CA 1.007 55.002 54.000 -0.007 0.000 0.828 787 D CB -0.290 40.505 40.800 -0.009 0.000 0.967 787 D HN 0.032 nan 8.370 nan 0.000 0.464 788 K N -0.442 119.946 120.400 -0.019 0.000 2.020 788 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 788 K C 1.563 178.269 176.600 0.177 0.000 1.050 788 K CA 1.281 57.593 56.287 0.041 0.000 0.929 788 K CB -0.294 32.202 32.500 -0.007 0.000 0.714 788 K HN 0.178 nan 8.250 nan 0.000 0.443 789 Y N 1.096 121.392 120.300 -0.006 0.000 2.639 789 Y HA -0.044 4.506 4.550 -0.000 0.000 0.297 789 Y C 2.005 177.899 175.900 -0.009 0.000 1.151 789 Y CA 0.603 58.696 58.100 -0.011 0.000 1.335 789 Y CB -0.363 38.085 38.460 -0.020 0.000 0.994 789 Y HN 0.335 nan 8.280 nan 0.000 0.548 790 E N 0.037 120.321 120.200 0.141 0.000 2.102 790 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 790 E C 2.140 178.774 176.600 0.056 0.000 0.971 790 E CA 0.436 56.883 56.400 0.077 0.000 0.821 790 E CB 0.133 29.864 29.700 0.051 0.000 0.777 790 E HN 0.465 nan 8.360 nan 0.000 0.460 791 E N 0.883 121.117 120.200 0.058 0.000 2.031 791 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 791 E C 1.701 178.323 176.600 0.038 0.000 0.994 791 E CA 1.367 57.791 56.400 0.041 0.000 0.800 791 E CB 0.062 29.787 29.700 0.040 0.000 0.752 791 E HN 0.257 nan 8.360 nan 0.000 0.447 792 E N 0.459 120.691 120.200 0.053 0.000 2.110 792 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 792 E C 2.213 178.818 176.600 0.008 0.000 0.988 792 E CA 0.933 57.350 56.400 0.029 0.000 0.804 792 E CB -0.129 29.589 29.700 0.029 0.000 0.745 792 E HN 0.379 nan 8.360 nan 0.000 0.458 793 I N 1.072 121.651 120.570 0.015 0.000 2.315 793 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 793 I C 2.475 178.593 176.117 0.001 0.000 1.117 793 I CA 1.034 62.334 61.300 -0.000 0.000 1.404 793 I CB 0.028 38.035 38.000 0.011 0.000 1.071 793 I HN 0.034 nan 8.210 nan 0.000 0.419 794 K N 0.275 120.681 120.400 0.009 0.000 1.973 794 K HA -0.199 4.121 4.320 -0.000 0.000 0.212 794 K C 2.071 178.672 176.600 0.002 0.000 1.047 794 K CA 1.832 58.123 56.287 0.007 0.000 0.937 794 K CB -0.412 32.094 32.500 0.010 0.000 0.721 794 K HN 0.196 nan 8.250 nan 0.000 0.440 795 V N 1.796 121.713 119.914 0.004 0.000 2.688 795 V HA -0.202 3.918 4.120 -0.000 0.000 0.256 795 V C 2.075 178.167 176.094 -0.004 0.000 1.084 795 V CA 1.418 63.718 62.300 0.001 0.000 1.103 795 V CB -0.192 31.633 31.823 0.003 0.000 0.688 795 V HN 0.324 nan 8.190 nan 0.000 0.480 796 L N -1.010 120.208 121.223 -0.007 0.000 2.270 796 L HA -0.035 4.305 4.340 -0.000 0.000 0.210 796 L C 2.487 179.351 176.870 -0.010 0.000 1.104 796 L CA 1.307 56.139 54.840 -0.012 0.000 0.804 796 L CB -0.304 41.742 42.059 -0.021 0.000 0.937 796 L HN 0.293 nan 8.230 nan 0.000 0.450 797 S N -0.327 115.369 115.700 -0.008 0.000 2.406 797 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 797 S C 1.265 175.862 174.600 -0.005 0.000 1.020 797 S CA 1.081 59.278 58.200 -0.006 0.000 0.965 797 S CB -0.191 63.007 63.200 -0.004 0.000 0.798 797 S HN 0.441 nan 8.310 nan 0.000 0.488 798 D N 1.702 122.099 120.400 -0.004 0.000 2.077 798 D HA -0.053 4.587 4.640 -0.000 0.000 0.193 798 D C 1.892 178.188 176.300 -0.006 0.000 0.989 798 D CA 0.957 54.955 54.000 -0.005 0.000 0.831 798 D CB -0.075 40.722 40.800 -0.004 0.000 0.979 798 D HN 0.139 nan 8.370 nan 0.000 0.449 799 K N -0.057 120.339 120.400 -0.006 0.000 2.360 799 K HA -0.120 4.200 4.320 -0.000 0.000 0.201 799 K C 1.857 178.454 176.600 -0.005 0.000 1.046 799 K CA 0.337 56.621 56.287 -0.006 0.000 0.940 799 K CB -0.118 32.378 32.500 -0.006 0.000 0.748 799 K HN 0.138 nan 8.250 nan 0.000 0.465 800 L N 0.986 122.206 121.223 -0.005 0.000 2.127 800 L HA -0.057 4.283 4.340 -0.000 0.000 0.203 800 L C 1.804 178.673 176.870 -0.002 0.000 1.080 800 L CA 1.675 56.513 54.840 -0.004 0.000 0.768 800 L CB -0.044 42.012 42.059 -0.005 0.000 0.924 800 L HN -0.143 nan 8.230 nan 0.000 0.444 801 K N -0.525 119.873 120.400 -0.003 0.000 2.217 801 K HA -0.137 4.183 4.320 -0.000 0.000 0.202 801 K C 2.032 178.631 176.600 -0.002 0.000 1.051 801 K CA 1.032 57.318 56.287 -0.001 0.000 0.952 801 K CB -0.040 32.458 32.500 -0.003 0.000 0.736 801 K HN 0.385 nan 8.250 nan 0.000 0.453 802 E N 0.602 120.799 120.200 -0.005 0.000 2.077 802 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 802 E C 1.820 178.420 176.600 -0.001 0.000 0.989 802 E CA 1.152 57.547 56.400 -0.008 0.000 0.800 802 E CB 0.008 29.702 29.700 -0.010 0.000 0.746 802 E HN 0.310 nan 8.360 nan 0.000 0.452 803 A N 0.991 123.813 122.820 0.003 0.000 1.930 803 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 803 A C 2.006 179.600 177.584 0.016 0.000 1.175 803 A CA 1.581 53.623 52.037 0.009 0.000 0.627 803 A CB -0.433 18.571 19.000 0.005 0.000 0.815 803 A HN 0.357 nan 8.150 nan 0.000 0.443 804 E N -0.504 119.704 120.200 0.013 0.000 2.107 804 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 804 E C 2.131 178.747 176.600 0.027 0.000 0.982 804 E CA 1.603 58.014 56.400 0.018 0.000 0.809 804 E CB -0.050 29.657 29.700 0.011 0.000 0.756 804 E HN 0.771 nan 8.360 nan 0.000 0.459 805 T N -1.435 113.133 114.554 0.024 0.000 2.857 805 T HA -0.034 4.316 4.350 -0.000 0.000 0.266 805 T C 1.853 176.590 174.700 0.061 0.000 1.048 805 T CA 0.506 62.626 62.100 0.034 0.000 1.139 805 T CB -0.221 68.653 68.868 0.010 0.000 0.874 805 T HN 0.063 nan 8.240 nan 0.000 0.455 806 R N 1.345 121.875 120.500 0.049 0.000 2.091 806 R HA 0.061 4.401 4.340 -0.000 0.000 0.238 806 R C 2.969 179.343 176.300 0.123 0.000 1.136 806 R CA 1.334 57.483 56.100 0.082 0.000 0.959 806 R CB -0.751 29.579 30.300 0.051 0.000 0.856 806 R HN 0.528 nan 8.270 nan 0.000 0.437 807 A N 1.277 124.143 122.820 0.078 0.000 1.851 807 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 807 A C 2.047 179.675 177.584 0.073 0.000 1.195 807 A CA 1.426 53.500 52.037 0.062 0.000 0.622 807 A CB -0.578 18.445 19.000 0.038 0.000 0.831 807 A HN 0.303 nan 8.150 nan 0.000 0.444 808 E N -1.184 119.063 120.200 0.079 0.000 2.065 808 E HA -0.254 4.096 4.350 -0.000 0.000 0.201 808 E C 1.860 178.525 176.600 0.109 0.000 1.016 808 E CA 1.808 58.255 56.400 0.079 0.000 0.818 808 E CB -0.326 29.422 29.700 0.079 0.000 0.749 808 E HN 0.658 nan 8.360 nan 0.000 0.453 809 F N 0.791 120.740 119.950 -0.001 0.000 2.126 809 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 809 F C 2.209 178.008 175.800 -0.001 0.000 1.096 809 F CA 1.679 59.679 58.000 -0.001 0.000 1.255 809 F CB -0.165 38.834 39.000 -0.001 0.000 0.997 809 F HN 0.029 nan 8.300 nan 0.000 0.479 810 A N -0.410 122.418 122.820 0.013 0.000 2.067 810 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 810 A C 1.952 179.475 177.584 -0.101 0.000 1.158 810 A CA 1.665 53.656 52.037 -0.077 0.000 0.661 810 A CB -0.643 18.375 19.000 0.030 0.000 0.801 810 A HN 0.602 nan 8.150 nan 0.000 0.452 811 E N -0.899 119.260 120.200 -0.068 0.000 2.340 811 E HA 0.009 4.359 4.350 -0.000 0.000 0.194 811 E C 2.092 178.644 176.600 -0.081 0.000 0.996 811 E CA -0.018 56.348 56.400 -0.057 0.000 0.869 811 E CB 0.050 29.737 29.700 -0.022 0.000 0.835 811 E HN 0.523 nan 8.360 nan 0.000 0.493 812 R N 0.421 120.850 120.500 -0.118 0.000 2.073 812 R HA 0.005 4.345 4.340 -0.000 0.000 0.229 812 R C 2.330 178.530 176.300 -0.166 0.000 1.120 812 R CA 1.206 57.232 56.100 -0.125 0.000 0.967 812 R CB -0.075 30.151 30.300 -0.124 0.000 0.862 812 R HN -0.009 nan 8.270 nan 0.000 0.436 813 S N 0.583 116.123 115.700 -0.267 0.000 2.402 813 S HA -0.072 4.398 4.470 -0.000 0.000 0.229 813 S C 2.110 176.620 174.600 -0.149 0.000 1.021 813 S CA 0.800 58.845 58.200 -0.258 0.000 0.974 813 S CB -0.107 62.849 63.200 -0.406 0.000 0.800 813 S HN 0.048 nan 8.310 nan 0.000 0.484 814 V N 2.572 122.414 119.914 -0.120 0.000 2.261 814 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 814 V C 2.790 178.848 176.094 -0.060 0.000 1.047 814 V CA 2.276 64.532 62.300 -0.074 0.000 1.015 814 V CB -1.310 30.480 31.823 -0.056 0.000 0.642 814 V HN 0.698 nan 8.190 nan 0.000 0.446 815 T N -1.249 113.270 114.554 -0.059 0.000 2.777 815 T HA -0.270 4.080 4.350 -0.000 0.000 0.266 815 T C 1.874 176.549 174.700 -0.043 0.000 1.040 815 T CA 1.641 63.715 62.100 -0.043 0.000 1.141 815 T CB -0.340 68.505 68.868 -0.038 0.000 0.868 815 T HN 0.439 nan 8.240 nan 0.000 0.444 816 K N 1.018 121.385 120.400 -0.055 0.000 2.103 816 K HA -0.008 4.312 4.320 -0.000 0.000 0.207 816 K C 2.187 178.762 176.600 -0.042 0.000 1.048 816 K CA 1.122 57.380 56.287 -0.048 0.000 0.930 816 K CB -0.346 32.117 32.500 -0.061 0.000 0.716 816 K HN 0.374 nan 8.250 nan 0.000 0.444 817 L N 0.508 121.702 121.223 -0.048 0.000 2.395 817 L HA -0.063 4.277 4.340 -0.000 0.000 0.218 817 L C 2.037 178.890 176.870 -0.029 0.000 1.130 817 L CA 0.593 55.409 54.840 -0.039 0.000 0.826 817 L CB -0.143 41.890 42.059 -0.044 0.000 0.941 817 L HN 0.250 nan 8.230 nan 0.000 0.451 818 E N 0.329 120.513 120.200 -0.027 0.000 2.006 818 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 818 E C 2.008 178.599 176.600 -0.015 0.000 0.993 818 E CA 0.825 57.214 56.400 -0.018 0.000 0.808 818 E CB -0.103 29.587 29.700 -0.016 0.000 0.764 818 E HN 0.228 nan 8.360 nan 0.000 0.449 819 K N 0.997 121.387 120.400 -0.017 0.000 2.077 819 K HA -0.228 4.092 4.320 -0.000 0.000 0.213 819 K C 2.160 178.752 176.600 -0.014 0.000 1.051 819 K CA 1.974 58.253 56.287 -0.013 0.000 0.929 819 K CB -0.144 32.347 32.500 -0.015 0.000 0.715 819 K HN -0.007 nan 8.250 nan 0.000 0.451 820 S N 1.075 116.764 115.700 -0.018 0.000 2.406 820 S HA -0.056 4.414 4.470 -0.000 0.000 0.228 820 S C 1.833 176.420 174.600 -0.021 0.000 1.020 820 S CA 0.702 58.890 58.200 -0.020 0.000 0.965 820 S CB -0.069 63.118 63.200 -0.022 0.000 0.798 820 S HN 0.323 nan 8.310 nan 0.000 0.488 821 I N 2.229 122.787 120.570 -0.020 0.000 2.439 821 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 821 I C 1.239 177.344 176.117 -0.019 0.000 1.139 821 I CA 1.379 62.666 61.300 -0.022 0.000 1.438 821 I CB -0.777 37.212 38.000 -0.018 0.000 1.085 821 I HN 0.140 nan 8.210 nan 0.000 0.427 822 D N 0.780 121.174 120.400 -0.009 0.000 2.077 822 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 822 D C 1.958 178.255 176.300 -0.005 0.000 0.986 822 D CA 1.278 55.280 54.000 0.002 0.000 0.829 822 D CB -0.293 40.512 40.800 0.010 0.000 0.983 822 D HN 0.276 nan 8.370 nan 0.000 0.453 823 D N 0.024 120.419 120.400 -0.009 0.000 2.172 823 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 823 D C 2.146 178.429 176.300 -0.028 0.000 0.999 823 D CA 0.683 54.676 54.000 -0.012 0.000 0.856 823 D CB -0.000 40.792 40.800 -0.012 0.000 0.934 823 D HN 0.209 nan 8.370 nan 0.000 0.453 824 L N 0.457 121.657 121.223 -0.039 0.000 2.141 824 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 824 L C 2.471 179.275 176.870 -0.109 0.000 1.094 824 L CA 0.822 55.624 54.840 -0.063 0.000 0.763 824 L CB -0.284 41.740 42.059 -0.058 0.000 0.908 824 L HN 0.024 nan 8.230 nan 0.000 0.437 825 E N 0.501 120.630 120.200 -0.118 0.000 2.051 825 E HA -0.195 4.155 4.350 -0.000 0.000 0.189 825 E C 1.569 177.986 176.600 -0.306 0.000 0.979 825 E CA 1.237 57.493 56.400 -0.239 0.000 0.803 825 E CB 0.177 29.808 29.700 -0.115 0.000 0.761 825 E HN 0.449 nan 8.360 nan 0.000 0.451 826 D N 0.288 120.659 120.400 -0.049 0.000 2.149 826 D HA -0.197 4.443 4.640 -0.000 0.000 0.198 826 D C 1.781 178.085 176.300 0.007 0.000 0.990 826 D CA 1.207 55.253 54.000 0.077 0.000 0.839 826 D CB 0.002 40.854 40.800 0.087 0.000 0.948 826 D HN 0.090 nan 8.370 nan 0.000 0.460 827 E N 0.339 120.511 120.200 -0.047 0.000 2.085 827 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 827 E C 1.767 178.321 176.600 -0.075 0.000 0.994 827 E CA 0.650 57.023 56.400 -0.045 0.000 0.801 827 E CB -0.292 29.378 29.700 -0.049 0.000 0.743 827 E HN 0.213 nan 8.360 nan 0.000 0.453 828 L N -0.426 120.689 121.223 -0.179 0.000 2.093 828 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 828 L C 1.792 178.574 176.870 -0.147 0.000 1.085 828 L CA 1.502 56.214 54.840 -0.213 0.000 0.755 828 L CB -0.503 41.346 42.059 -0.351 0.000 0.904 828 L HN 0.215 nan 8.230 nan 0.000 0.435 829 Y N -0.731 119.578 120.300 0.014 0.000 2.263 829 Y HA -0.041 4.509 4.550 -0.000 0.000 0.292 829 Y C 2.519 178.431 175.900 0.020 0.000 1.130 829 Y CA 0.672 58.782 58.100 0.017 0.000 1.179 829 Y CB -1.266 37.201 38.460 0.011 0.000 0.998 829 Y HN 0.233 nan 8.280 nan 0.000 0.532 830 A N -0.343 122.570 122.820 0.155 0.000 2.015 830 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 830 A C 2.098 179.722 177.584 0.067 0.000 1.163 830 A CA 1.420 53.513 52.037 0.093 0.000 0.646 830 A CB -0.499 18.536 19.000 0.059 0.000 0.806 830 A HN 0.516 nan 8.150 nan 0.000 0.448 831 Q N -0.466 119.364 119.800 0.051 0.000 1.994 831 Q HA -0.109 4.231 4.340 -0.000 0.000 0.198 831 Q C 2.024 178.075 176.000 0.085 0.000 0.976 831 Q CA 1.483 57.306 55.803 0.034 0.000 0.828 831 Q CB -0.201 28.535 28.738 -0.002 0.000 0.894 831 Q HN 0.584 nan 8.270 nan 0.000 0.432 832 K N 0.336 120.814 120.400 0.130 0.000 2.144 832 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 832 K C 1.949 178.646 176.600 0.160 0.000 1.047 832 K CA 1.128 57.526 56.287 0.186 0.000 0.927 832 K CB -0.168 32.438 32.500 0.176 0.000 0.716 832 K HN 0.051 nan 8.250 nan 0.000 0.454 833 L N 1.157 122.452 121.223 0.119 0.000 2.093 833 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 833 L C 2.104 179.024 176.870 0.083 0.000 1.085 833 L CA 1.661 56.552 54.840 0.085 0.000 0.755 833 L CB -0.219 41.882 42.059 0.069 0.000 0.904 833 L HN 0.024 nan 8.230 nan 0.000 0.435 834 K N -2.264 118.184 120.400 0.081 0.000 2.288 834 K HA -0.200 4.120 4.320 -0.000 0.000 0.201 834 K C 1.999 178.658 176.600 0.098 0.000 1.048 834 K CA 0.705 57.027 56.287 0.058 0.000 0.956 834 K CB -0.053 32.461 32.500 0.023 0.000 0.746 834 K HN 0.213 nan 8.250 nan 0.000 0.461 835 Y N 1.410 121.709 120.300 -0.001 0.000 2.337 835 Y HA -0.075 4.475 4.550 -0.000 0.000 0.293 835 Y C 1.775 177.668 175.900 -0.011 0.000 1.123 835 Y CA 1.010 59.107 58.100 -0.006 0.000 1.201 835 Y CB 0.036 38.497 38.460 0.002 0.000 1.011 835 Y HN -0.087 nan 8.280 nan 0.000 0.545 836 K N 0.127 120.617 120.400 0.150 0.000 1.985 836 K HA -0.125 4.195 4.320 -0.000 0.000 0.210 836 K C 2.368 178.988 176.600 0.033 0.000 1.047 836 K CA 1.671 57.989 56.287 0.052 0.000 0.932 836 K CB -0.886 31.633 32.500 0.032 0.000 0.716 836 K HN 0.250 nan 8.250 nan 0.000 0.439 837 A N 0.710 123.549 122.820 0.032 0.000 1.834 837 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 837 A C 2.258 179.832 177.584 -0.017 0.000 1.203 837 A CA 1.964 53.999 52.037 -0.003 0.000 0.621 837 A CB -0.982 18.020 19.000 0.004 0.000 0.841 837 A HN 0.290 nan 8.150 nan 0.000 0.446 838 I N 0.123 120.702 120.570 0.015 0.000 2.335 838 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 838 I C 2.446 178.574 176.117 0.018 0.000 1.129 838 I CA 1.877 63.182 61.300 0.008 0.000 1.402 838 I CB -0.105 37.903 38.000 0.013 0.000 1.069 838 I HN 0.253 nan 8.210 nan 0.000 0.424 839 S N -0.431 115.308 115.700 0.065 0.000 2.436 839 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 839 S C 1.769 176.350 174.600 -0.031 0.000 1.014 839 S CA 0.746 58.975 58.200 0.049 0.000 0.950 839 S CB -0.227 63.021 63.200 0.080 0.000 0.784 839 S HN 0.521 nan 8.310 nan 0.000 0.504 840 E N 0.746 120.891 120.200 -0.091 0.000 2.427 840 E HA -0.039 4.311 4.350 -0.000 0.000 0.196 840 E C 1.684 177.987 176.600 -0.495 0.000 1.028 840 E CA 0.426 56.701 56.400 -0.208 0.000 0.864 840 E CB 0.091 29.675 29.700 -0.192 0.000 0.813 840 E HN 0.577 nan 8.360 nan 0.000 0.514 841 E N 0.489 120.495 120.200 -0.323 0.000 2.060 841 E HA -0.117 4.233 4.350 -0.000 0.000 0.189 841 E C 2.018 178.557 176.600 -0.103 0.000 0.974 841 E CA 0.245 56.479 56.400 -0.276 0.000 0.808 841 E CB 0.018 29.641 29.700 -0.129 0.000 0.768 841 E HN 0.057 nan 8.360 nan 0.000 0.453 842 L N 2.111 123.305 121.223 -0.049 0.000 2.081 842 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 842 L C 1.922 178.808 176.870 0.027 0.000 1.080 842 L CA 2.147 56.988 54.840 0.002 0.000 0.754 842 L CB -0.456 41.610 42.059 0.012 0.000 0.893 842 L HN 0.093 nan 8.230 nan 0.000 0.433 843 D N -1.865 118.546 120.400 0.019 0.000 2.103 843 D HA -0.274 4.366 4.640 -0.000 0.000 0.190 843 D C 1.966 178.370 176.300 0.173 0.000 0.997 843 D CA 1.817 55.868 54.000 0.084 0.000 0.833 843 D CB -0.059 40.816 40.800 0.124 0.000 0.961 843 D HN 0.495 nan 8.370 nan 0.000 0.447 844 H N 0.517 119.594 119.070 0.011 0.000 2.340 844 H HA -0.064 4.492 4.556 -0.000 0.000 0.294 844 H C 2.112 177.445 175.328 0.008 0.000 1.056 844 H CA 1.511 57.565 56.048 0.009 0.000 1.185 844 H CB -1.347 28.421 29.762 0.010 0.000 1.379 844 H HN 0.291 nan 8.280 nan 0.000 0.540 845 A N 1.195 124.108 122.820 0.154 0.000 2.182 845 A HA -0.314 4.006 4.320 -0.000 0.000 0.235 845 A C 2.713 180.331 177.584 0.056 0.000 1.757 845 A CA 2.859 54.943 52.037 0.079 0.000 0.923 845 A CB -1.389 17.646 19.000 0.058 0.000 0.784 845 A HN 0.401 nan 8.150 nan 0.000 0.514 846 L N -1.141 120.112 121.223 0.049 0.000 2.021 846 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 846 L C 2.519 179.408 176.870 0.031 0.000 1.074 846 L CA 2.181 57.042 54.840 0.035 0.000 0.760 846 L CB -0.991 41.087 42.059 0.032 0.000 0.889 846 L HN 0.709 nan 8.230 nan 0.000 0.433 847 N N -0.103 118.621 118.700 0.039 0.000 2.091 847 N HA -0.214 4.526 4.740 -0.000 0.000 0.193 847 N C 1.023 176.542 175.510 0.016 0.000 1.021 847 N CA 1.630 54.696 53.050 0.027 0.000 0.862 847 N CB 0.081 38.586 38.487 0.031 0.000 1.018 847 N HN 0.269 nan 8.380 nan 0.000 0.429 848 D N -0.597 119.814 120.400 0.018 0.000 2.388 848 D HA 0.064 4.704 4.640 -0.000 0.000 0.221 848 D C 1.157 177.463 176.300 0.010 0.000 1.133 848 D CA -0.100 53.906 54.000 0.010 0.000 0.831 848 D CB 0.036 40.835 40.800 -0.001 0.000 0.962 848 D HN 0.388 nan 8.370 nan 0.000 0.502 849 M N -0.077 119.532 119.600 0.015 0.000 2.260 849 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 849 M C 1.695 178.000 176.300 0.009 0.000 1.066 849 M CA 1.134 56.441 55.300 0.012 0.000 1.082 849 M CB -0.005 32.602 32.600 0.012 0.000 1.388 849 M HN -0.097 nan 8.290 nan 0.000 0.419 850 T N -0.195 114.364 114.554 0.009 0.000 2.942 850 T HA -0.005 4.345 4.350 -0.000 0.000 0.265 850 T C 0.812 175.514 174.700 0.003 0.000 1.062 850 T CA 0.850 62.953 62.100 0.005 0.000 1.139 850 T CB 0.079 68.950 68.868 0.005 0.000 0.883 850 T HN 0.247 nan 8.240 nan 0.000 0.468 851 S N 1.292 116.994 115.700 0.002 0.000 2.835 851 S HA 0.500 4.970 4.470 -0.000 0.000 0.194 851 S C -0.278 174.322 174.600 -0.000 0.000 1.364 851 S CA -0.363 57.837 58.200 -0.000 0.000 1.167 851 S CB -0.064 63.133 63.200 -0.005 0.000 1.223 851 S HN 0.293 nan 8.310 nan 0.000 0.512 852 I N 0.000 120.571 120.570 0.002 0.000 2.984 852 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 852 I CA 0.000 61.301 61.300 0.002 0.000 1.566 852 I CB 0.000 38.002 38.000 0.003 0.000 1.214 852 I HN 0.000 nan 8.210 nan 0.000 0.494