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 3h6z_1_B DATA FIRST_RESID 531 DATA SEQUENCE GAMGSYDWLP RLSKENFNAA PVTCFPHAPG CEVWDNLGVG MKVEVEXXXX DATA SEQUENCE XXXXXXXXXX XXTSFWVATI LEIKGYKALM SYEGFDTDSH DFWVNLCNAE DATA SEQUENCE VHSVGWCATR GKPLIPPRTI EHKYKDWKDF LVGRLSGART LPSNFYNKIN DATA SEQUENCE DSLQSRFRLG LNLECVDKDR ISQVRLATVT KIVGDRLFLR YFDSDDGFWC DATA SEQUENCE HEDSPIIHPV GWATTVGHNL AAPQDYLERM LAGREAMIEV HEDDATIELF DATA SEQUENCE KMNFTFDEYY SDGKTNSFVE GMKLEAVDPL NLSSICPATV MAVLKFGYMM DATA SEQUENCE IRIDSYQPDA SGSDWFCYHE KSPCIFPAGF CSVNNISVTP PNGYDSRTFT DATA SEQUENCE WEGYLSDTGA VAAGQHLFHD IIPDHGFEVG MSLECADLMD PRLVCVATVA DATA SEQUENCE RVVGRLLKVH FDGWTDEYDQ WLDCESADIY PVGWCVLVNH KLEGPPR 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 531 G HA2 0.000 nan 3.960 nan 0.000 0.244 531 G HA3 0.000 4.169 3.960 0.348 0.000 0.244 531 G C 0.000 174.865 174.900 -0.059 0.000 0.946 531 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 532 A N -0.517 122.269 122.820 -0.057 0.000 2.121 532 A HA 0.297 4.826 4.320 0.348 0.000 0.218 532 A C 2.014 179.573 177.584 -0.042 0.000 1.154 532 A CA 1.960 53.969 52.037 -0.045 0.000 0.679 532 A CB -0.358 18.616 19.000 -0.042 0.000 0.795 532 A HN 0.406 nan 8.150 nan 0.000 0.458 533 M N -1.677 117.893 119.600 -0.048 0.000 2.313 533 M HA 0.290 4.979 4.480 0.348 0.000 0.273 533 M C 0.864 177.141 176.300 -0.039 0.000 1.049 533 M CA 0.682 55.957 55.300 -0.042 0.000 1.004 533 M CB 0.794 33.367 32.600 -0.046 0.000 1.461 533 M HN 0.554 nan 8.290 nan 0.000 0.514 534 G N 0.908 109.683 108.800 -0.043 0.000 2.728 534 G HA2 -0.157 4.011 3.960 0.348 0.000 0.294 534 G HA3 -0.157 4.011 3.960 0.348 0.000 0.294 534 G C -0.707 174.173 174.900 -0.035 0.000 1.342 534 G CA -0.271 44.805 45.100 -0.039 0.000 0.866 534 G HN 0.363 nan 8.290 nan 0.000 0.534 535 S N -2.244 113.440 115.700 -0.026 0.000 2.615 535 S HA 0.613 5.292 4.470 0.348 0.000 0.269 535 S C -1.130 173.475 174.600 0.008 0.000 1.161 535 S CA 0.002 58.201 58.200 -0.003 0.000 0.817 535 S CB 1.323 64.519 63.200 -0.007 0.000 1.131 535 S HN 1.696 nan 8.310 nan 0.000 0.467 536 Y N 1.808 122.047 120.300 -0.101 0.000 2.309 536 Y HA 0.497 5.256 4.550 0.348 0.000 0.327 536 Y C -0.190 175.608 175.900 -0.170 0.000 1.172 536 Y CA 0.259 58.265 58.100 -0.157 0.000 1.280 536 Y CB 0.895 39.218 38.460 -0.229 0.000 1.234 536 Y HN 0.722 nan 8.280 nan 0.000 0.512 537 D N 4.137 124.005 120.400 -0.888 0.000 2.308 537 D HA 0.164 5.013 4.640 0.348 0.000 0.242 537 D C -0.387 175.418 176.300 -0.824 0.000 1.059 537 D CA -0.399 53.248 54.000 -0.589 0.000 0.830 537 D CB 0.688 41.273 40.800 -0.358 0.000 1.161 537 D HN 0.703 nan 8.370 nan 0.000 0.494 538 W N 3.079 124.188 121.300 -0.318 0.000 2.425 538 W HA -0.046 4.823 4.660 0.347 0.000 0.277 538 W C 1.986 178.280 176.519 -0.376 0.000 1.231 538 W CA -0.280 56.945 57.345 -0.200 0.000 1.248 538 W CB -0.083 29.317 29.460 -0.099 0.000 1.117 538 W HN 0.465 nan 8.180 nan 0.000 0.568 539 L N 2.480 123.613 121.223 -0.150 0.000 2.030 539 L HA -0.249 4.299 4.340 0.348 0.000 0.222 539 L C -0.442 176.295 176.870 -0.222 0.000 1.082 539 L CA 2.445 57.150 54.840 -0.224 0.000 0.785 539 L CB -2.034 39.950 42.059 -0.126 0.000 0.895 539 L HN -0.157 nan 8.230 nan 0.000 0.439 540 P HA -0.201 nan 4.420 nan 0.000 0.218 540 P C 1.601 178.821 177.300 -0.134 0.000 1.148 540 P CA 1.688 64.716 63.100 -0.120 0.000 0.822 540 P CB -0.115 31.529 31.700 -0.094 0.000 0.784 541 R N -0.691 119.693 120.500 -0.193 0.000 2.100 541 R HA 0.150 4.699 4.340 0.348 0.000 0.220 541 R C 2.590 178.489 176.300 -0.668 0.000 1.091 541 R CA 0.331 56.254 56.100 -0.296 0.000 0.986 541 R CB -0.900 29.293 30.300 -0.179 0.000 0.888 541 R HN 0.073 nan 8.270 nan 0.000 0.444 542 L N 0.508 121.238 121.223 -0.822 0.000 2.081 542 L HA -0.186 4.363 4.340 0.348 0.000 0.212 542 L C 1.198 177.795 176.870 -0.455 0.000 1.080 542 L CA 1.667 55.916 54.840 -0.985 0.000 0.754 542 L CB -0.280 41.018 42.059 -1.269 0.000 0.893 542 L HN 0.267 nan 8.230 nan 0.000 0.433 543 S N -0.624 114.958 115.700 -0.196 0.000 2.582 543 S HA 0.220 4.899 4.470 0.348 0.000 0.249 543 S C -0.069 174.597 174.600 0.110 0.000 1.072 543 S CA -0.726 57.551 58.200 0.129 0.000 1.115 543 S CB -0.472 62.843 63.200 0.193 0.000 0.790 543 S HN 0.336 nan 8.310 nan 0.000 0.459 544 K N -0.088 120.369 120.400 0.096 0.000 2.427 544 K HA 0.459 4.988 4.320 0.348 0.000 0.252 544 K C -0.896 175.808 176.600 0.173 0.000 0.931 544 K CA -0.791 55.570 56.287 0.124 0.000 0.793 544 K CB 1.301 33.861 32.500 0.099 0.000 1.211 544 K HN -0.200 nan 8.250 nan 0.000 0.426 545 E N 2.105 122.391 120.200 0.144 0.000 2.148 545 E HA 0.031 4.590 4.350 0.348 0.000 0.308 545 E C -0.673 176.000 176.600 0.122 0.000 1.278 545 E CA 0.246 56.729 56.400 0.137 0.000 1.368 545 E CB -0.266 29.499 29.700 0.108 0.000 1.229 545 E HN 0.824 nan 8.360 nan 0.000 0.494 546 N N -0.033 118.759 118.700 0.152 0.000 1.848 546 N HA -0.045 4.904 4.740 0.348 0.000 0.236 546 N C -0.746 174.860 175.510 0.161 0.000 1.427 546 N CA -0.239 52.887 53.050 0.127 0.000 0.732 546 N CB 0.208 38.763 38.487 0.114 0.000 1.067 546 N HN 0.073 nan 8.380 nan 0.000 0.540 547 F N 2.327 122.307 119.950 0.050 0.000 2.434 547 F HA 0.472 5.208 4.527 0.348 0.000 0.358 547 F C -0.236 175.576 175.800 0.019 0.000 1.136 547 F CA -0.457 57.566 58.000 0.039 0.000 1.157 547 F CB 0.132 39.147 39.000 0.026 0.000 1.167 547 F HN -0.037 nan 8.300 nan 0.000 0.539 548 N N 4.867 123.310 118.700 -0.428 0.000 2.392 548 N HA 0.617 5.566 4.740 0.348 0.000 0.283 548 N C -1.411 173.735 175.510 -0.607 0.000 1.003 548 N CA -0.408 52.420 53.050 -0.369 0.000 0.892 548 N CB 1.551 39.941 38.487 -0.162 0.000 1.193 548 N HN 0.653 nan 8.380 nan 0.000 0.487 549 A N 2.244 124.763 122.820 -0.503 0.000 2.337 549 A HA 0.808 5.337 4.320 0.348 0.000 0.329 549 A C -0.201 177.270 177.584 -0.189 0.000 1.146 549 A CA -0.769 51.001 52.037 -0.445 0.000 0.800 549 A CB 0.773 19.525 19.000 -0.413 0.000 1.220 549 A HN 0.796 nan 8.150 nan 0.000 0.472 550 A N 3.334 126.106 122.820 -0.080 0.000 2.492 550 A HA 0.547 5.076 4.320 0.348 0.000 0.254 550 A C -2.368 175.210 177.584 -0.010 0.000 1.091 550 A CA -0.893 51.136 52.037 -0.014 0.000 0.768 550 A CB -0.709 18.402 19.000 0.186 0.000 1.028 550 A HN 0.562 nan 8.150 nan 0.000 0.498 551 P HA 0.116 nan 4.420 nan 0.000 0.269 551 P C 1.148 178.413 177.300 -0.058 0.000 1.215 551 P CA -0.420 62.649 63.100 -0.052 0.000 0.780 551 P CB 0.523 32.208 31.700 -0.025 0.000 0.898 552 V N 1.676 121.423 119.914 -0.279 0.000 2.380 552 V HA -0.271 4.058 4.120 0.348 0.000 0.251 552 V C 2.146 178.198 176.094 -0.070 0.000 1.063 552 V CA 2.473 64.503 62.300 -0.451 0.000 1.055 552 V CB -1.680 29.353 31.823 -1.317 0.000 0.657 552 V HN 0.662 nan 8.190 nan 0.000 0.455 553 T N -1.299 113.244 114.554 -0.018 0.000 2.802 553 T HA -0.267 4.292 4.350 0.348 0.000 0.269 553 T C 1.753 176.388 174.700 -0.108 0.000 1.062 553 T CA 1.860 63.965 62.100 0.008 0.000 1.133 553 T CB -0.555 68.334 68.868 0.036 0.000 0.852 553 T HN 0.613 nan 8.240 nan 0.000 0.485 554 C N 0.269 119.396 119.300 -0.289 0.000 2.481 554 C HA 0.190 4.859 4.460 0.348 0.000 0.275 554 C C 0.551 175.186 174.990 -0.592 0.000 1.419 554 C CA -0.474 58.100 59.018 -0.739 0.000 1.773 554 C CB -1.275 25.432 27.740 -1.722 0.000 1.862 554 C HN 0.408 nan 8.230 nan 0.000 0.530 555 F N 1.855 121.722 119.950 -0.139 0.000 2.307 555 F HA 0.318 5.053 4.527 0.347 0.000 0.369 555 F C -1.264 174.504 175.800 -0.053 0.000 1.076 555 F CA -2.526 55.440 58.000 -0.058 0.000 1.149 555 F CB 0.196 39.050 39.000 -0.243 0.000 1.410 555 F HN 0.002 nan 8.300 nan 0.000 0.481 556 P HA -0.216 nan 4.420 nan 0.000 0.221 556 P C 1.162 178.574 177.300 0.188 0.000 1.145 556 P CA 1.673 64.869 63.100 0.161 0.000 0.795 556 P CB -0.133 31.652 31.700 0.143 0.000 0.775 557 H N -0.972 118.153 119.070 0.091 0.000 2.562 557 H HA 0.376 5.142 4.556 0.349 0.000 0.267 557 H C 0.600 176.043 175.328 0.192 0.000 0.959 557 H CA -0.069 56.045 56.048 0.109 0.000 1.204 557 H CB -0.798 28.942 29.762 -0.038 0.000 1.430 557 H HN -0.083 nan 8.280 nan 0.000 0.545 558 A N 3.218 125.799 122.820 -0.399 0.000 2.498 558 A HA 0.261 4.790 4.320 0.348 0.000 0.239 558 A C -2.243 175.412 177.584 0.118 0.000 1.068 558 A CA -1.010 50.933 52.037 -0.157 0.000 0.766 558 A CB -0.154 18.718 19.000 -0.213 0.000 1.003 558 A HN 0.237 nan 8.150 nan 0.000 0.497 559 P HA 0.320 nan 4.420 nan 0.000 0.271 559 P C 0.893 178.314 177.300 0.201 0.000 1.216 559 P CA 1.437 64.659 63.100 0.203 0.000 0.771 559 P CB 0.777 32.576 31.700 0.165 0.000 0.864 560 G N 1.863 110.758 108.800 0.158 0.000 2.153 560 G HA2 -0.359 3.810 3.960 0.348 0.000 0.252 560 G HA3 -0.359 3.810 3.960 0.348 0.000 0.252 560 G C 1.253 176.318 174.900 0.275 0.000 0.994 560 G CA 0.150 45.373 45.100 0.204 0.000 0.698 560 G HN 0.660 nan 8.290 nan 0.000 0.521 561 C N -0.433 118.974 119.300 0.178 0.000 2.413 561 C HA -0.022 4.646 4.460 0.348 0.000 0.276 561 C C 2.549 177.657 174.990 0.197 0.000 1.236 561 C CA 2.357 61.466 59.018 0.152 0.000 1.735 561 C CB -0.757 27.045 27.740 0.103 0.000 2.031 561 C HN 0.672 nan 8.230 nan 0.000 0.474 562 E N -0.485 119.813 120.200 0.163 0.000 2.017 562 E HA -0.192 4.367 4.350 0.348 0.000 0.193 562 E C 2.193 178.896 176.600 0.172 0.000 0.997 562 E CA 1.520 58.005 56.400 0.142 0.000 0.804 562 E CB -0.500 29.264 29.700 0.106 0.000 0.757 562 E HN 0.546 nan 8.360 nan 0.000 0.448 563 V N 1.184 121.208 119.914 0.183 0.000 2.720 563 V HA -0.201 4.128 4.120 0.348 0.000 0.256 563 V C 1.704 177.960 176.094 0.270 0.000 1.082 563 V CA 1.259 63.671 62.300 0.187 0.000 1.101 563 V CB -0.454 31.444 31.823 0.124 0.000 0.693 563 V HN 0.489 nan 8.190 nan 0.000 0.479 564 W N 1.257 122.643 121.300 0.143 0.000 2.358 564 W HA -0.177 4.692 4.660 0.349 0.000 0.303 564 W C 2.158 178.740 176.519 0.106 0.000 1.208 564 W CA 1.931 59.380 57.345 0.174 0.000 1.274 564 W CB -0.307 29.235 29.460 0.136 0.000 1.138 564 W HN 0.613 nan 8.180 nan 0.000 0.515 565 D N -0.460 120.080 120.400 0.233 0.000 2.371 565 D HA -0.163 4.685 4.640 0.348 0.000 0.221 565 D C 0.881 177.193 176.300 0.020 0.000 0.986 565 D CA 0.787 54.855 54.000 0.114 0.000 0.899 565 D CB -0.990 39.873 40.800 0.104 0.000 0.902 565 D HN 0.254 nan 8.370 nan 0.000 0.530 566 N N -0.479 118.223 118.700 0.004 0.000 2.494 566 N HA 0.100 5.049 4.740 0.348 0.000 0.182 566 N C 0.296 175.725 175.510 -0.134 0.000 1.076 566 N CA -0.031 52.993 53.050 -0.043 0.000 0.908 566 N CB 0.253 38.735 38.487 -0.009 0.000 0.967 566 N HN 0.177 nan 8.380 nan 0.000 0.449 567 L N 0.246 121.329 121.223 -0.234 0.000 2.417 567 L HA 0.358 4.907 4.340 0.348 0.000 0.268 567 L C 0.780 177.512 176.870 -0.230 0.000 1.158 567 L CA -0.489 54.136 54.840 -0.359 0.000 0.819 567 L CB 0.852 42.519 42.059 -0.653 0.000 1.112 567 L HN 0.020 nan 8.230 nan 0.000 0.458 568 G N 0.636 109.307 108.800 -0.214 0.000 2.638 568 G HA2 0.394 4.562 3.960 0.348 0.000 0.302 568 G HA3 0.394 4.562 3.960 0.348 0.000 0.302 568 G C -0.845 173.978 174.900 -0.128 0.000 1.365 568 G CA -0.454 44.564 45.100 -0.137 0.000 0.987 568 G HN 0.351 nan 8.290 nan 0.000 0.495 569 V N 2.380 122.244 119.914 -0.084 0.000 2.670 569 V HA 0.498 4.827 4.120 0.348 0.000 0.344 569 V C 1.187 177.236 176.094 -0.075 0.000 1.648 569 V CA 1.375 63.632 62.300 -0.071 0.000 1.673 569 V CB -0.376 31.427 31.823 -0.034 0.000 1.382 569 V HN 1.197 nan 8.190 nan 0.000 0.503 570 G N 1.835 110.578 108.800 -0.094 0.000 3.912 570 G HA2 0.149 4.318 3.960 0.348 0.000 0.203 570 G HA3 0.149 4.318 3.960 0.348 0.000 0.203 570 G C 0.245 175.086 174.900 -0.098 0.000 1.112 570 G CA -0.478 44.572 45.100 -0.084 0.000 0.871 570 G HN 0.427 nan 8.290 nan 0.000 0.549 571 M N 1.408 120.933 119.600 -0.125 0.000 2.249 571 M HA 0.283 4.971 4.480 0.348 0.000 0.340 571 M C 0.283 176.508 176.300 -0.126 0.000 1.166 571 M CA 0.660 55.877 55.300 -0.138 0.000 1.115 571 M CB 0.782 33.268 32.600 -0.190 0.000 1.606 571 M HN -0.101 nan 8.290 nan 0.000 0.448 572 K N 1.255 121.590 120.400 -0.108 0.000 2.098 572 K HA 0.755 5.284 4.320 0.348 0.000 0.258 572 K C -1.256 175.294 176.600 -0.083 0.000 0.973 572 K CA -0.666 55.568 56.287 -0.089 0.000 0.898 572 K CB 1.899 34.351 32.500 -0.080 0.000 1.057 572 K HN 0.407 nan 8.250 nan 0.000 0.447 573 V N 1.634 121.517 119.914 -0.051 0.000 3.077 573 V HA 0.130 4.458 4.120 0.348 0.000 0.299 573 V C -1.515 174.612 176.094 0.056 0.000 1.276 573 V CA -0.861 61.427 62.300 -0.019 0.000 0.993 573 V CB 2.439 34.230 31.823 -0.054 0.000 1.076 573 V HN 0.753 nan 8.190 nan 0.000 0.434 574 E N 2.468 122.731 120.200 0.105 0.000 2.146 574 E HA 0.643 5.202 4.350 0.348 0.000 0.282 574 E C -0.962 175.821 176.600 0.304 0.000 0.989 574 E CA -0.255 56.266 56.400 0.203 0.000 0.799 574 E CB 1.954 31.765 29.700 0.184 0.000 1.088 574 E HN 0.456 nan 8.360 nan 0.000 0.397 575 V N 1.705 121.887 119.914 0.447 0.000 3.145 575 V HA 0.565 4.893 4.120 0.348 0.000 0.311 575 V C 0.100 176.503 176.094 0.515 0.000 1.238 575 V CA -0.880 61.696 62.300 0.459 0.000 1.066 575 V CB 1.774 33.871 31.823 0.457 0.000 1.144 575 V HN 0.822 nan 8.190 nan 0.000 0.465 594 S N 0.243 115.795 115.700 -0.246 0.000 2.595 594 S HA 0.911 5.589 4.470 0.348 0.000 0.281 594 S C -1.292 173.113 174.600 -0.326 0.000 1.117 594 S CA -0.775 57.354 58.200 -0.119 0.000 0.873 594 S CB 1.765 64.963 63.200 -0.004 0.000 1.108 594 S HN 0.218 nan 8.310 nan 0.000 0.477 595 F N 0.236 120.300 119.950 0.191 0.000 2.631 595 F HA 0.788 5.524 4.527 0.348 0.000 0.328 595 F C -0.162 175.866 175.800 0.379 0.000 1.067 595 F CA -0.754 57.404 58.000 0.263 0.000 0.969 595 F CB 1.526 40.699 39.000 0.289 0.000 1.332 595 F HN 0.726 nan 8.300 nan 0.000 0.490 596 W N 1.249 122.739 121.300 0.317 0.000 3.074 596 W HA 0.595 5.464 4.660 0.348 0.000 0.332 596 W C -1.646 175.063 176.519 0.316 0.000 1.253 596 W CA -1.222 56.248 57.345 0.209 0.000 1.180 596 W CB 1.556 31.014 29.460 -0.005 0.000 1.445 596 W HN 0.482 nan 8.180 nan 0.000 0.573 597 V N 1.590 121.279 119.914 -0.376 0.000 2.644 597 V HA 0.891 5.220 4.120 0.348 0.000 0.295 597 V C -0.447 175.728 176.094 0.136 0.000 1.053 597 V CA -0.093 62.135 62.300 -0.119 0.000 0.987 597 V CB 0.725 32.402 31.823 -0.242 0.000 1.006 597 V HN 0.752 nan 8.190 nan 0.000 0.472 598 A N 3.357 126.266 122.820 0.148 0.000 2.556 598 A HA 0.864 5.393 4.320 0.348 0.000 0.294 598 A C -0.186 177.387 177.584 -0.018 0.000 1.091 598 A CA -0.652 51.457 52.037 0.119 0.000 0.704 598 A CB 1.898 20.923 19.000 0.041 0.000 1.300 598 A HN 0.991 nan 8.150 nan 0.000 0.406 599 T N 1.379 115.897 114.554 -0.060 0.000 2.824 599 T HA 0.512 5.071 4.350 0.348 0.000 0.280 599 T C -0.094 174.500 174.700 -0.177 0.000 0.995 599 T CA -0.061 61.980 62.100 -0.099 0.000 1.009 599 T CB 0.707 69.540 68.868 -0.059 0.000 0.955 599 T HN 0.415 nan 8.240 nan 0.000 0.452 600 I N 3.816 124.280 120.570 -0.177 0.000 2.347 600 I HA 0.116 4.495 4.170 0.348 0.000 0.294 600 I C 1.152 177.163 176.117 -0.177 0.000 1.090 600 I CA -0.049 61.127 61.300 -0.206 0.000 1.314 600 I CB 0.418 38.308 38.000 -0.183 0.000 1.423 600 I HN 0.578 nan 8.210 nan 0.000 0.503 601 L N 5.075 126.165 121.223 -0.221 0.000 2.375 601 L HA 0.226 4.775 4.340 0.348 0.000 0.215 601 L C 0.665 177.459 176.870 -0.128 0.000 1.108 601 L CA 0.703 55.442 54.840 -0.169 0.000 0.830 601 L CB -0.027 41.913 42.059 -0.199 0.000 0.959 601 L HN 0.618 nan 8.230 nan 0.000 0.457 602 E N -0.141 119.971 120.200 -0.146 0.000 2.388 602 E HA 0.415 4.974 4.350 0.348 0.000 0.289 602 E C -1.437 175.218 176.600 0.091 0.000 0.944 602 E CA -0.354 56.036 56.400 -0.016 0.000 0.792 602 E CB 2.066 31.775 29.700 0.015 0.000 1.239 602 E HN -0.033 nan 8.360 nan 0.000 0.412 603 I N 4.089 124.761 120.570 0.170 0.000 2.382 603 I HA 0.357 4.736 4.170 0.348 0.000 0.286 603 I C -0.629 175.658 176.117 0.284 0.000 1.002 603 I CA -0.615 60.841 61.300 0.260 0.000 1.135 603 I CB 1.324 39.453 38.000 0.214 0.000 1.288 603 I HN 0.165 nan 8.210 nan 0.000 0.448 604 K N 5.573 126.174 120.400 0.335 0.000 2.507 604 K HA 0.546 5.075 4.320 0.348 0.000 0.253 604 K C 0.472 177.119 176.600 0.078 0.000 0.969 604 K CA -0.315 56.079 56.287 0.179 0.000 0.908 604 K CB 1.981 34.596 32.500 0.192 0.000 1.127 604 K HN 0.864 nan 8.250 nan 0.000 0.437 605 G N 2.340 111.125 108.800 -0.026 0.000 2.591 605 G HA2 -0.375 3.793 3.960 0.348 0.000 0.298 605 G HA3 -0.375 3.793 3.960 0.348 0.000 0.298 605 G C 0.454 175.238 174.900 -0.193 0.000 1.195 605 G CA 0.322 45.287 45.100 -0.225 0.000 0.989 605 G HN 0.675 nan 8.290 nan 0.000 0.551 606 Y N 2.530 122.787 120.300 -0.071 0.000 2.482 606 Y HA 0.242 5.000 4.550 0.347 0.000 0.270 606 Y C 1.628 177.705 175.900 0.296 0.000 1.152 606 Y CA 0.706 58.829 58.100 0.038 0.000 1.292 606 Y CB 0.272 38.705 38.460 -0.045 0.000 1.070 606 Y HN 0.101 nan 8.280 nan 0.000 0.528 607 K N 1.395 122.010 120.400 0.359 0.000 2.249 607 K HA 0.602 5.130 4.320 0.348 0.000 0.280 607 K C -0.481 176.449 176.600 0.549 0.000 1.033 607 K CA -0.221 56.304 56.287 0.398 0.000 0.946 607 K CB 1.602 34.216 32.500 0.190 0.000 1.005 607 K HN -0.016 nan 8.250 nan 0.000 0.469 608 A N 2.891 126.021 122.820 0.516 0.000 2.371 608 A HA 0.396 4.924 4.320 0.348 0.000 0.311 608 A C -1.184 176.329 177.584 -0.119 0.000 1.068 608 A CA -0.831 51.357 52.037 0.251 0.000 0.744 608 A CB 1.028 20.082 19.000 0.090 0.000 1.239 608 A HN 0.573 nan 8.150 nan 0.000 0.435 609 L N 3.749 124.558 121.223 -0.689 0.000 2.283 609 L HA 0.469 5.018 4.340 0.348 0.000 0.287 609 L C -0.416 175.981 176.870 -0.788 0.000 1.073 609 L CA -0.035 54.043 54.840 -1.269 0.000 0.822 609 L CB 0.295 41.458 42.059 -1.494 0.000 1.186 609 L HN 0.640 nan 8.230 nan 0.000 0.436 610 M N 3.534 122.569 119.600 -0.941 0.000 2.318 610 M HA 0.358 5.047 4.480 0.348 0.000 0.347 610 M C 0.006 175.805 176.300 -0.835 0.000 1.175 610 M CA -0.058 54.652 55.300 -0.982 0.000 1.075 610 M CB 1.188 32.782 32.600 -1.678 0.000 1.614 610 M HN 0.613 nan 8.290 nan 0.000 0.456 611 S N 2.909 118.317 115.700 -0.486 0.000 2.707 611 S HA 0.555 5.234 4.470 0.348 0.000 0.303 611 S C -1.173 173.408 174.600 -0.033 0.000 1.132 611 S CA -0.553 57.498 58.200 -0.248 0.000 1.046 611 S CB 0.545 63.672 63.200 -0.122 0.000 1.004 611 S HN 0.501 nan 8.310 nan 0.000 0.483 612 Y N 2.343 122.710 120.300 0.111 0.000 2.457 612 Y HA 0.153 4.912 4.550 0.348 0.000 0.341 612 Y C 1.324 177.531 175.900 0.512 0.000 1.240 612 Y CA -0.286 58.025 58.100 0.352 0.000 1.437 612 Y CB 0.524 39.184 38.460 0.334 0.000 1.328 612 Y HN 0.520 nan 8.280 nan 0.000 0.588 613 E N 1.058 121.753 120.200 0.825 0.000 2.360 613 E HA 0.139 4.697 4.350 0.348 0.000 0.269 613 E C 0.794 178.013 176.600 1.032 0.000 1.022 613 E CA 0.678 57.545 56.400 0.779 0.000 0.887 613 E CB 0.927 30.968 29.700 0.569 0.000 0.990 613 E HN 0.882 nan 8.360 nan 0.000 0.426 614 G N 2.605 111.944 108.800 0.899 0.000 2.132 614 G HA2 -0.271 3.898 3.960 0.348 0.000 0.234 614 G HA3 -0.271 3.898 3.960 0.348 0.000 0.234 614 G C -0.259 174.806 174.900 0.275 0.000 0.989 614 G CA -0.349 45.100 45.100 0.582 0.000 0.676 614 G HN 0.327 nan 8.290 nan 0.000 0.522 615 F N 1.080 121.211 119.950 0.303 0.000 2.404 615 F HA 0.460 5.196 4.527 0.348 0.000 0.354 615 F C 1.221 177.134 175.800 0.189 0.000 1.122 615 F CA -0.808 57.322 58.000 0.216 0.000 1.080 615 F CB 1.453 40.601 39.000 0.246 0.000 1.131 615 F HN -0.069 nan 8.300 nan 0.000 0.471 616 D N 0.341 120.896 120.400 0.258 0.000 2.178 616 D HA -0.074 4.775 4.640 0.348 0.000 0.201 616 D C 1.132 177.557 176.300 0.208 0.000 0.980 616 D CA 1.373 55.491 54.000 0.197 0.000 0.842 616 D CB -0.048 40.831 40.800 0.131 0.000 0.948 616 D HN 0.528 nan 8.370 nan 0.000 0.472 617 T N -1.937 112.773 114.554 0.261 0.000 2.926 617 T HA 0.254 4.813 4.350 0.348 0.000 0.289 617 T C 0.474 175.304 174.700 0.216 0.000 1.054 617 T CA -0.832 61.393 62.100 0.209 0.000 1.015 617 T CB 2.059 71.038 68.868 0.186 0.000 1.167 617 T HN -0.087 nan 8.240 nan 0.000 0.526 618 D N 0.091 120.572 120.400 0.135 0.000 2.363 618 D HA -0.092 4.757 4.640 0.348 0.000 0.226 618 D C 1.809 178.157 176.300 0.080 0.000 1.020 618 D CA 0.742 54.791 54.000 0.081 0.000 0.892 618 D CB -0.302 40.523 40.800 0.042 0.000 0.900 618 D HN 0.510 nan 8.370 nan 0.000 0.531 619 S N 0.870 116.653 115.700 0.138 0.000 2.389 619 S HA -0.299 4.380 4.470 0.348 0.000 0.231 619 S C 1.304 175.887 174.600 -0.028 0.000 1.052 619 S CA 1.341 59.599 58.200 0.096 0.000 1.053 619 S CB -0.619 62.704 63.200 0.205 0.000 0.886 619 S HN 0.480 nan 8.310 nan 0.000 0.456 620 H N 0.608 119.692 119.070 0.023 0.000 2.542 620 H HA 0.432 5.196 4.556 0.348 0.000 0.283 620 H C -0.631 174.660 175.328 -0.062 0.000 1.059 620 H CA -0.258 55.749 56.048 -0.068 0.000 1.162 620 H CB 0.009 29.608 29.762 -0.270 0.000 1.539 620 H HN 0.363 nan 8.280 nan 0.000 0.543 621 D N 1.184 121.582 120.400 -0.003 0.000 2.443 621 D HA 0.078 4.926 4.640 0.348 0.000 0.239 621 D C 0.025 176.314 176.300 -0.019 0.000 1.136 621 D CA 0.532 54.470 54.000 -0.104 0.000 0.879 621 D CB 0.421 41.108 40.800 -0.187 0.000 1.195 621 D HN 0.302 nan 8.370 nan 0.000 0.443 622 F N -1.113 118.659 119.950 -0.297 0.000 2.591 622 F HA 0.613 5.349 4.527 0.348 0.000 0.309 622 F C -1.246 174.422 175.800 -0.219 0.000 1.098 622 F CA -1.532 56.355 58.000 -0.187 0.000 0.937 622 F CB 0.738 39.659 39.000 -0.132 0.000 1.250 622 F HN 0.137 nan 8.300 nan 0.000 0.447 623 W N 3.020 124.332 121.300 0.019 0.000 2.316 623 W HA 0.646 5.515 4.660 0.348 0.000 0.321 623 W C -0.508 176.048 176.519 0.063 0.000 1.203 623 W CA -0.636 56.694 57.345 -0.026 0.000 1.214 623 W CB 1.792 31.263 29.460 0.018 0.000 1.169 623 W HN 0.568 nan 8.180 nan 0.000 0.561 624 V N 0.121 120.206 119.914 0.284 0.000 3.040 624 V HA 0.494 4.823 4.120 0.348 0.000 0.312 624 V C -0.741 175.514 176.094 0.268 0.000 1.115 624 V CA -1.607 60.842 62.300 0.249 0.000 0.998 624 V CB 1.938 33.868 31.823 0.177 0.000 1.042 624 V HN 0.495 nan 8.190 nan 0.000 0.433 625 N N 2.215 121.048 118.700 0.222 0.000 2.605 625 N HA 0.325 5.274 4.740 0.348 0.000 0.258 625 N C 1.063 176.731 175.510 0.264 0.000 1.156 625 N CA -0.225 52.962 53.050 0.229 0.000 1.008 625 N CB 0.620 39.190 38.487 0.138 0.000 1.354 625 N HN 0.803 nan 8.380 nan 0.000 0.509 626 L N 0.778 122.224 121.223 0.371 0.000 2.064 626 L HA -0.306 4.243 4.340 0.348 0.000 0.216 626 L C 1.629 178.837 176.870 0.563 0.000 1.077 626 L CA 1.519 56.608 54.840 0.414 0.000 0.766 626 L CB -0.299 42.032 42.059 0.454 0.000 0.890 626 L HN 0.675 nan 8.230 nan 0.000 0.435 627 C N -1.929 117.714 119.300 0.571 0.000 2.613 627 C HA 0.165 4.833 4.460 0.348 0.000 0.273 627 C C 1.307 176.454 174.990 0.262 0.000 1.304 627 C CA 0.150 59.491 59.018 0.539 0.000 1.702 627 C CB -1.984 25.933 27.740 0.295 0.000 1.792 627 C HN 0.806 nan 8.230 nan 0.000 0.588 628 N N -0.984 117.795 118.700 0.132 0.000 2.036 628 N HA 0.324 5.273 4.740 0.348 0.000 0.224 628 N C 0.063 175.537 175.510 -0.060 0.000 1.381 628 N CA 0.143 53.168 53.050 -0.042 0.000 0.746 628 N CB -0.021 38.420 38.487 -0.077 0.000 1.213 628 N HN 0.376 nan 8.380 nan 0.000 0.524 629 A N 0.679 123.500 122.820 0.001 0.000 2.259 629 A HA 0.343 4.872 4.320 0.348 0.000 0.278 629 A C 0.488 178.000 177.584 -0.120 0.000 1.107 629 A CA -0.223 51.811 52.037 -0.005 0.000 0.828 629 A CB 0.301 19.352 19.000 0.086 0.000 1.111 629 A HN 0.246 nan 8.150 nan 0.000 0.498 630 E N 0.587 120.741 120.200 -0.077 0.000 2.467 630 E HA 0.240 4.799 4.350 0.348 0.000 0.321 630 E C -0.968 175.528 176.600 -0.173 0.000 1.388 630 E CA 0.187 56.507 56.400 -0.134 0.000 1.508 630 E CB -0.333 29.378 29.700 0.018 0.000 1.250 630 E HN 0.277 nan 8.360 nan 0.000 0.500 631 V N 1.559 121.256 119.914 -0.363 0.000 2.555 631 V HA 0.347 4.675 4.120 0.348 0.000 0.302 631 V C -0.451 175.353 176.094 -0.483 0.000 1.038 631 V CA -0.715 61.458 62.300 -0.212 0.000 0.887 631 V CB 1.634 33.478 31.823 0.035 0.000 0.991 631 V HN 0.454 nan 8.190 nan 0.000 0.434 632 H N 0.458 119.481 119.070 -0.078 0.000 2.946 632 H HA 0.588 5.353 4.556 0.348 0.000 0.365 632 H C -0.109 175.209 175.328 -0.016 0.000 1.197 632 H CA -0.660 55.303 56.048 -0.142 0.000 1.131 632 H CB 1.678 31.037 29.762 -0.672 0.000 1.849 632 H HN 0.687 nan 8.280 nan 0.000 0.555 633 S N 0.405 116.205 115.700 0.167 0.000 2.565 633 S HA 0.228 4.906 4.470 0.348 0.000 0.276 633 S C 0.176 174.847 174.600 0.119 0.000 1.326 633 S CA -0.991 57.260 58.200 0.084 0.000 1.045 633 S CB 0.763 63.994 63.200 0.052 0.000 0.918 633 S HN 0.418 nan 8.310 nan 0.000 0.505 634 V N 3.422 123.365 119.914 0.049 0.000 2.625 634 V HA 0.343 4.672 4.120 0.348 0.000 0.305 634 V C 1.624 177.747 176.094 0.049 0.000 1.055 634 V CA 1.885 64.206 62.300 0.035 0.000 1.209 634 V CB -0.351 31.461 31.823 -0.018 0.000 0.877 634 V HN 1.448 nan 8.190 nan 0.000 0.489 635 G N 4.310 113.142 108.800 0.054 0.000 2.231 635 G HA2 -0.284 3.885 3.960 0.348 0.000 0.206 635 G HA3 -0.284 3.885 3.960 0.348 0.000 0.206 635 G C 0.465 175.390 174.900 0.042 0.000 0.996 635 G CA 0.457 45.575 45.100 0.031 0.000 0.645 635 G HN 0.819 nan 8.290 nan 0.000 0.498 636 W N 0.899 122.139 121.300 -0.099 0.000 2.355 636 W HA -0.016 4.853 4.660 0.348 0.000 0.309 636 W C 2.534 178.907 176.519 -0.243 0.000 1.206 636 W CA 2.642 59.883 57.345 -0.173 0.000 1.284 636 W CB -0.603 28.723 29.460 -0.224 0.000 1.145 636 W HN 0.321 nan 8.180 nan 0.000 0.502 637 C N 0.423 119.669 119.300 -0.089 0.000 2.413 637 C HA -0.169 4.500 4.460 0.348 0.000 0.276 637 C C 3.053 177.892 174.990 -0.253 0.000 1.236 637 C CA 1.883 60.750 59.018 -0.251 0.000 1.735 637 C CB -1.679 26.025 27.740 -0.060 0.000 2.031 637 C HN 0.500 nan 8.230 nan 0.000 0.474 638 A N -0.671 122.060 122.820 -0.148 0.000 1.940 638 A HA -0.228 4.301 4.320 0.348 0.000 0.219 638 A C 2.264 179.750 177.584 -0.164 0.000 1.176 638 A CA 2.526 54.493 52.037 -0.117 0.000 0.631 638 A CB -1.078 17.880 19.000 -0.070 0.000 0.814 638 A HN 0.571 nan 8.150 nan 0.000 0.446 639 T N -1.779 112.640 114.554 -0.224 0.000 3.023 639 T HA -0.017 4.541 4.350 0.348 0.000 0.266 639 T C 1.780 176.292 174.700 -0.314 0.000 1.093 639 T CA 1.195 63.155 62.100 -0.234 0.000 1.129 639 T CB -0.221 68.524 68.868 -0.204 0.000 0.899 639 T HN 0.541 nan 8.240 nan 0.000 0.491 640 R N -0.467 119.752 120.500 -0.469 0.000 2.335 640 R HA 0.295 4.843 4.340 0.348 0.000 0.210 640 R C 1.498 177.611 176.300 -0.311 0.000 0.892 640 R CA 0.523 56.331 56.100 -0.487 0.000 1.048 640 R CB 0.554 30.320 30.300 -0.891 0.000 1.067 640 R HN 0.415 nan 8.270 nan 0.000 0.524 641 G N 2.406 111.061 108.800 -0.242 0.000 2.171 641 G HA2 -0.223 3.946 3.960 0.348 0.000 0.238 641 G HA3 -0.223 3.946 3.960 0.348 0.000 0.238 641 G C -0.258 174.592 174.900 -0.084 0.000 1.039 641 G CA -0.090 44.933 45.100 -0.128 0.000 0.759 641 G HN 0.026 nan 8.290 nan 0.000 0.501 642 K N 0.460 120.788 120.400 -0.119 0.000 2.143 642 K HA 0.477 5.005 4.320 0.348 0.000 0.272 642 K C -2.403 174.283 176.600 0.143 0.000 1.001 642 K CA -1.837 54.471 56.287 0.034 0.000 0.915 642 K CB 1.536 34.020 32.500 -0.025 0.000 1.047 642 K HN 0.099 nan 8.250 nan 0.000 0.458 643 P HA 0.245 nan 4.420 nan 0.000 0.280 643 P C -0.565 176.919 177.300 0.306 0.000 1.244 643 P CA -0.304 62.922 63.100 0.212 0.000 0.784 643 P CB 0.487 32.284 31.700 0.162 0.000 0.913 644 L N 4.621 126.004 121.223 0.267 0.000 2.270 644 L HA 0.420 4.968 4.340 0.348 0.000 0.286 644 L C 0.116 177.221 176.870 0.393 0.000 1.059 644 L CA -0.204 54.859 54.840 0.372 0.000 0.839 644 L CB 0.014 42.232 42.059 0.265 0.000 1.221 644 L HN 0.256 nan 8.230 nan 0.000 0.431 645 I N 5.627 126.365 120.570 0.281 0.000 2.406 645 I HA 0.357 4.736 4.170 0.348 0.000 0.290 645 I C -1.997 173.770 176.117 -0.584 0.000 0.999 645 I CA -2.144 59.114 61.300 -0.070 0.000 1.124 645 I CB 2.255 40.202 38.000 -0.088 0.000 1.289 645 I HN 0.331 nan 8.210 nan 0.000 0.441 646 P HA 0.135 nan 4.420 nan 0.000 0.268 646 P C -2.564 174.026 177.300 -1.184 0.000 1.204 646 P CA -1.125 60.707 63.100 -2.113 0.000 0.768 646 P CB -0.341 30.055 31.700 -2.173 0.000 0.842 647 P HA 0.122 nan 4.420 nan 0.000 0.267 647 P C 1.347 178.370 177.300 -0.462 0.000 1.200 647 P CA 0.034 62.747 63.100 -0.644 0.000 0.772 647 P CB 0.388 31.757 31.700 -0.551 0.000 0.855 648 R N 0.943 121.266 120.500 -0.295 0.000 2.133 648 R HA -0.160 4.389 4.340 0.348 0.000 0.247 648 R C 1.682 177.876 176.300 -0.177 0.000 1.151 648 R CA 2.291 58.270 56.100 -0.201 0.000 0.971 648 R CB -0.982 29.244 30.300 -0.125 0.000 0.866 648 R HN 0.587 nan 8.270 nan 0.000 0.447 649 T N 0.532 114.965 114.554 -0.202 0.000 2.881 649 T HA -0.107 4.452 4.350 0.348 0.000 0.270 649 T C 1.673 176.244 174.700 -0.215 0.000 1.068 649 T CA 1.401 63.384 62.100 -0.195 0.000 1.131 649 T CB -0.159 68.553 68.868 -0.259 0.000 0.871 649 T HN 0.506 nan 8.240 nan 0.000 0.479 650 I N -1.975 118.378 120.570 -0.360 0.000 4.081 650 I HA 0.440 4.818 4.170 0.348 0.000 0.333 650 I C 1.565 177.562 176.117 -0.199 0.000 1.413 650 I CA -0.338 60.737 61.300 -0.374 0.000 1.110 650 I CB 0.016 37.628 38.000 -0.646 0.000 1.082 650 I HN -0.085 nan 8.210 nan 0.000 0.402 651 E N 2.500 122.622 120.200 -0.132 0.000 2.108 651 E HA -0.323 4.235 4.350 0.348 0.000 0.203 651 E C 1.915 178.597 176.600 0.136 0.000 1.022 651 E CA 2.327 58.738 56.400 0.018 0.000 0.823 651 E CB -0.550 29.139 29.700 -0.019 0.000 0.744 651 E HN 0.780 nan 8.360 nan 0.000 0.456 652 H N 0.979 120.045 119.070 -0.007 0.000 2.460 652 H HA -0.066 4.699 4.556 0.348 0.000 0.297 652 H C 1.560 176.794 175.328 -0.155 0.000 1.103 652 H CA 1.127 57.138 56.048 -0.063 0.000 1.292 652 H CB -0.159 29.545 29.762 -0.096 0.000 1.376 652 H HN 0.028 nan 8.280 nan 0.000 0.531 653 K N 0.650 120.574 120.400 -0.793 0.000 2.074 653 K HA -0.124 4.405 4.320 0.348 0.000 0.209 653 K C -0.007 175.834 176.600 -1.265 0.000 1.048 653 K CA 1.231 56.884 56.287 -1.056 0.000 0.926 653 K CB -0.090 31.794 32.500 -1.028 0.000 0.713 653 K HN 0.410 nan 8.250 nan 0.000 0.444 654 Y N -0.956 118.975 120.300 -0.614 0.000 2.534 654 Y HA 0.215 4.974 4.550 0.348 0.000 0.345 654 Y C 0.886 176.587 175.900 -0.332 0.000 1.031 654 Y CA -1.067 56.636 58.100 -0.661 0.000 1.022 654 Y CB 1.507 39.231 38.460 -1.226 0.000 1.292 654 Y HN -0.344 nan 8.280 nan 0.000 0.459 655 K N 0.501 120.875 120.400 -0.043 0.000 2.062 655 K HA -0.067 4.462 4.320 0.348 0.000 0.205 655 K C -0.327 176.324 176.600 0.084 0.000 1.051 655 K CA 1.212 57.521 56.287 0.037 0.000 0.941 655 K CB 0.059 32.572 32.500 0.022 0.000 0.719 655 K HN 0.752 nan 8.250 nan 0.000 0.440 656 D N -1.872 118.526 120.400 -0.003 0.000 2.481 656 D HA 0.189 5.037 4.640 0.348 0.000 0.244 656 D C -0.523 175.723 176.300 -0.091 0.000 1.057 656 D CA -0.635 53.400 54.000 0.058 0.000 0.848 656 D CB 0.901 41.729 40.800 0.046 0.000 1.388 656 D HN -0.063 nan 8.370 nan 0.000 0.475 657 W N 2.449 123.808 121.300 0.097 0.000 3.008 657 W HA 0.333 5.202 4.660 0.348 0.000 0.355 657 W C 1.971 178.552 176.519 0.103 0.000 1.095 657 W CA -0.498 56.926 57.345 0.132 0.000 1.738 657 W CB 0.378 30.049 29.460 0.353 0.000 1.091 657 W HN 0.431 nan 8.180 nan 0.000 0.574 658 K N 0.908 121.437 120.400 0.214 0.000 2.026 658 K HA -0.194 4.335 4.320 0.348 0.000 0.208 658 K C 0.925 177.554 176.600 0.049 0.000 1.048 658 K CA 2.254 58.614 56.287 0.121 0.000 0.929 658 K CB -0.055 32.490 32.500 0.075 0.000 0.713 658 K HN 0.026 nan 8.250 nan 0.000 0.439 659 D N -0.016 120.381 120.400 -0.004 0.000 2.092 659 D HA -0.182 4.667 4.640 0.348 0.000 0.193 659 D C 1.565 177.830 176.300 -0.059 0.000 0.994 659 D CA 1.196 55.166 54.000 -0.051 0.000 0.828 659 D CB -0.284 40.465 40.800 -0.085 0.000 0.963 659 D HN 0.184 nan 8.370 nan 0.000 0.450 660 F N 1.029 120.820 119.950 -0.265 0.000 2.091 660 F HA -0.174 4.561 4.527 0.348 0.000 0.299 660 F C 1.876 177.646 175.800 -0.049 0.000 1.103 660 F CA 1.373 59.232 58.000 -0.236 0.000 1.228 660 F CB -0.322 38.419 39.000 -0.432 0.000 0.984 660 F HN -0.063 nan 8.300 nan 0.000 0.477 661 L N -0.731 120.472 121.223 -0.033 0.000 2.027 661 L HA -0.200 4.349 4.340 0.348 0.000 0.206 661 L C 2.423 179.174 176.870 -0.198 0.000 1.074 661 L CA 1.078 55.811 54.840 -0.178 0.000 0.745 661 L CB -0.828 41.180 42.059 -0.085 0.000 0.898 661 L HN 0.003 nan 8.230 nan 0.000 0.433 662 V N 0.313 120.157 119.914 -0.116 0.000 2.392 662 V HA -0.261 4.068 4.120 0.348 0.000 0.249 662 V C 2.581 178.598 176.094 -0.128 0.000 1.059 662 V CA 2.043 64.283 62.300 -0.100 0.000 1.051 662 V CB -1.289 30.498 31.823 -0.060 0.000 0.658 662 V HN 0.609 nan 8.190 nan 0.000 0.455 663 G N -0.475 108.227 108.800 -0.164 0.000 2.432 663 G HA2 -0.193 3.976 3.960 0.348 0.000 0.219 663 G HA3 -0.193 3.976 3.960 0.348 0.000 0.219 663 G C 1.715 176.491 174.900 -0.207 0.000 1.135 663 G CA 0.317 45.317 45.100 -0.167 0.000 0.767 663 G HN 0.342 nan 8.290 nan 0.000 0.550 664 R N -0.223 120.091 120.500 -0.310 0.000 2.161 664 R HA 0.255 4.804 4.340 0.348 0.000 0.213 664 R C 2.369 178.557 176.300 -0.186 0.000 1.055 664 R CA 0.246 56.172 56.100 -0.289 0.000 0.996 664 R CB -0.489 29.548 30.300 -0.439 0.000 0.901 664 R HN 0.391 nan 8.270 nan 0.000 0.456 665 L N 1.361 122.483 121.223 -0.169 0.000 2.477 665 L HA 0.089 4.638 4.340 0.348 0.000 0.220 665 L C 0.785 177.599 176.870 -0.093 0.000 1.106 665 L CA -0.062 54.704 54.840 -0.123 0.000 0.851 665 L CB -0.144 41.845 42.059 -0.117 0.000 0.994 665 L HN 0.014 nan 8.230 nan 0.000 0.462 666 S N 0.672 116.318 115.700 -0.091 0.000 2.546 666 S HA 0.199 4.878 4.470 0.348 0.000 0.290 666 S C 1.312 175.875 174.600 -0.061 0.000 1.290 666 S CA 0.053 58.212 58.200 -0.068 0.000 1.069 666 S CB 0.726 63.887 63.200 -0.064 0.000 0.846 666 S HN 0.514 nan 8.310 nan 0.000 0.495 667 G N 2.062 110.831 108.800 -0.051 0.000 2.321 667 G HA2 0.000 4.169 3.960 0.348 0.000 0.287 667 G HA3 0.000 4.169 3.960 0.348 0.000 0.287 667 G C 0.281 175.151 174.900 -0.051 0.000 1.018 667 G CA 0.212 45.284 45.100 -0.045 0.000 0.855 667 G HN 1.647 nan 8.290 nan 0.000 0.507 668 A N -0.732 122.053 122.820 -0.059 0.000 2.325 668 A HA 0.885 5.414 4.320 0.348 0.000 0.333 668 A C 0.521 178.065 177.584 -0.067 0.000 1.155 668 A CA -0.603 51.395 52.037 -0.065 0.000 0.814 668 A CB 0.888 19.843 19.000 -0.075 0.000 1.206 668 A HN 0.473 nan 8.150 nan 0.000 0.482 669 R N 0.177 120.633 120.500 -0.074 0.000 2.531 669 R HA 0.592 5.140 4.340 0.348 0.000 0.273 669 R C -0.011 176.228 176.300 -0.102 0.000 1.070 669 R CA 0.316 56.365 56.100 -0.085 0.000 1.112 669 R CB 1.144 31.389 30.300 -0.092 0.000 1.049 669 R HN 0.855 nan 8.270 nan 0.000 0.508 670 T N 0.269 114.757 114.554 -0.111 0.000 2.645 670 T HA 0.384 4.943 4.350 0.348 0.000 0.273 670 T C -0.126 174.452 174.700 -0.204 0.000 0.960 670 T CA -1.040 60.977 62.100 -0.138 0.000 1.051 670 T CB 0.442 69.254 68.868 -0.092 0.000 1.366 670 T HN 0.220 nan 8.240 nan 0.000 0.536 671 L N 2.425 123.488 121.223 -0.267 0.000 2.525 671 L HA 0.217 4.766 4.340 0.348 0.000 0.278 671 L C -2.000 174.719 176.870 -0.252 0.000 1.218 671 L CA -1.469 53.107 54.840 -0.439 0.000 0.878 671 L CB -0.614 41.094 42.059 -0.584 0.000 1.127 671 L HN 0.407 nan 8.230 nan 0.000 0.492 672 P HA -0.137 nan 4.420 nan 0.000 0.270 672 P C 0.847 178.159 177.300 0.019 0.000 1.181 672 P CA 0.338 63.407 63.100 -0.052 0.000 0.767 672 P CB 0.477 32.209 31.700 0.053 0.000 0.799 673 S N 1.539 117.256 115.700 0.029 0.000 2.422 673 S HA -0.240 4.438 4.470 0.348 0.000 0.248 673 S C 1.048 175.692 174.600 0.074 0.000 1.069 673 S CA 1.877 60.103 58.200 0.043 0.000 1.214 673 S CB -0.535 62.688 63.200 0.038 0.000 1.122 673 S HN 0.544 nan 8.310 nan 0.000 0.432 674 N N 0.065 118.816 118.700 0.086 0.000 2.535 674 N HA 0.208 5.157 4.740 0.348 0.000 0.294 674 N C 0.307 175.875 175.510 0.098 0.000 1.408 674 N CA -0.129 52.980 53.050 0.098 0.000 0.927 674 N CB 0.221 38.754 38.487 0.076 0.000 1.276 674 N HN 0.341 nan 8.380 nan 0.000 0.505 675 F N 1.160 121.052 119.950 -0.097 0.000 2.063 675 F HA -0.307 4.429 4.527 0.348 0.000 0.298 675 F C 1.421 177.092 175.800 -0.215 0.000 1.105 675 F CA 1.925 59.785 58.000 -0.233 0.000 1.215 675 F CB -0.161 38.561 39.000 -0.463 0.000 0.972 675 F HN 0.205 nan 8.300 nan 0.000 0.483 676 Y N -0.271 120.048 120.300 0.032 0.000 2.395 676 Y HA -0.125 4.634 4.550 0.348 0.000 0.293 676 Y C 2.306 178.173 175.900 -0.055 0.000 1.123 676 Y CA 0.634 58.691 58.100 -0.072 0.000 1.227 676 Y CB -0.483 38.002 38.460 0.041 0.000 1.012 676 Y HN 0.085 nan 8.280 nan 0.000 0.552 677 N N 0.553 119.327 118.700 0.125 0.000 2.120 677 N HA -0.153 4.795 4.740 0.348 0.000 0.188 677 N C 1.568 177.097 175.510 0.032 0.000 1.024 677 N CA 1.267 54.365 53.050 0.081 0.000 0.852 677 N CB -0.245 38.292 38.487 0.083 0.000 1.003 677 N HN 0.368 nan 8.380 nan 0.000 0.424 678 K N 0.860 121.255 120.400 -0.009 0.000 2.057 678 K HA -0.034 4.494 4.320 0.348 0.000 0.207 678 K C 2.003 178.584 176.600 -0.031 0.000 1.049 678 K CA 0.661 56.936 56.287 -0.019 0.000 0.931 678 K CB -0.210 32.270 32.500 -0.034 0.000 0.714 678 K HN 0.176 nan 8.250 nan 0.000 0.440 679 I N 2.391 122.901 120.570 -0.100 0.000 2.179 679 I HA -0.255 4.124 4.170 0.348 0.000 0.242 679 I C 1.976 178.095 176.117 0.003 0.000 1.088 679 I CA 1.298 62.561 61.300 -0.062 0.000 1.357 679 I CB -1.268 36.674 38.000 -0.097 0.000 1.051 679 I HN 0.255 nan 8.210 nan 0.000 0.409 680 N N 0.828 119.540 118.700 0.022 0.000 2.244 680 N HA -0.165 4.783 4.740 0.348 0.000 0.183 680 N C 1.330 176.861 175.510 0.034 0.000 1.016 680 N CA 1.193 54.260 53.050 0.029 0.000 0.866 680 N CB -0.046 38.464 38.487 0.039 0.000 0.980 680 N HN 0.392 nan 8.380 nan 0.000 0.430 681 D N 0.800 121.222 120.400 0.037 0.000 2.084 681 D HA -0.108 4.741 4.640 0.348 0.000 0.194 681 D C 2.059 178.391 176.300 0.054 0.000 0.990 681 D CA 1.281 55.307 54.000 0.043 0.000 0.826 681 D CB -0.462 40.363 40.800 0.042 0.000 0.971 681 D HN 0.270 nan 8.370 nan 0.000 0.453 682 S N 0.094 115.831 115.700 0.062 0.000 2.507 682 S HA -0.081 4.598 4.470 0.348 0.000 0.235 682 S C 1.750 176.412 174.600 0.104 0.000 0.988 682 S CA 0.189 58.443 58.200 0.091 0.000 0.944 682 S CB -0.208 63.054 63.200 0.104 0.000 0.762 682 S HN 0.056 nan 8.310 nan 0.000 0.526 683 L N 0.942 122.208 121.223 0.073 0.000 2.610 683 L HA 0.326 4.874 4.340 0.348 0.000 0.232 683 L C 0.951 177.859 176.870 0.065 0.000 1.149 683 L CA 0.864 55.741 54.840 0.062 0.000 0.872 683 L CB -0.794 41.275 42.059 0.017 0.000 0.992 683 L HN 0.434 nan 8.230 nan 0.000 0.447 684 Q N -1.190 118.651 119.800 0.069 0.000 2.222 684 Q HA 0.291 4.840 4.340 0.348 0.000 0.252 684 Q C -0.279 175.769 176.000 0.080 0.000 0.926 684 Q CA -0.286 55.555 55.803 0.063 0.000 0.899 684 Q CB 1.586 30.353 28.738 0.048 0.000 1.250 684 Q HN 0.134 nan 8.270 nan 0.000 0.441 685 S N 1.772 117.520 115.700 0.081 0.000 2.537 685 S HA 0.214 4.893 4.470 0.348 0.000 0.275 685 S C 0.823 175.464 174.600 0.069 0.000 1.272 685 S CA -0.336 57.926 58.200 0.103 0.000 1.050 685 S CB 0.704 63.983 63.200 0.131 0.000 0.961 685 S HN 0.753 nan 8.310 nan 0.000 0.496 686 R N 2.192 122.719 120.500 0.045 0.000 2.152 686 R HA -0.016 4.533 4.340 0.348 0.000 0.232 686 R C -0.144 176.001 176.300 -0.259 0.000 1.117 686 R CA 0.998 57.022 56.100 -0.126 0.000 0.981 686 R CB -0.152 30.004 30.300 -0.240 0.000 0.870 686 R HN 0.536 nan 8.270 nan 0.000 0.451 687 F N 0.562 120.461 119.950 -0.086 0.000 2.378 687 F HA 0.314 5.049 4.527 0.347 0.000 0.325 687 F C 1.019 176.798 175.800 -0.036 0.000 1.097 687 F CA -0.713 57.238 58.000 -0.082 0.000 1.079 687 F CB 0.673 39.605 39.000 -0.112 0.000 1.240 687 F HN -0.153 nan 8.300 nan 0.000 0.519 688 R N 2.010 122.612 120.500 0.170 0.000 2.867 688 R HA 0.517 5.066 4.340 0.348 0.000 0.268 688 R C -1.618 174.739 176.300 0.096 0.000 1.014 688 R CA -0.730 55.431 56.100 0.103 0.000 0.946 688 R CB 0.939 31.273 30.300 0.058 0.000 1.208 688 R HN 0.736 nan 8.270 nan 0.000 0.477 689 L N 1.530 122.792 121.223 0.064 0.000 2.490 689 L HA 0.168 4.717 4.340 0.348 0.000 0.274 689 L C 1.303 178.201 176.870 0.046 0.000 1.201 689 L CA 1.528 56.395 54.840 0.045 0.000 0.869 689 L CB 0.463 42.541 42.059 0.032 0.000 1.123 689 L HN 1.146 nan 8.230 nan 0.000 0.484 690 G N 2.841 111.665 108.800 0.041 0.000 2.179 690 G HA2 -0.227 3.942 3.960 0.348 0.000 0.220 690 G HA3 -0.227 3.942 3.960 0.348 0.000 0.220 690 G C 0.047 174.986 174.900 0.065 0.000 0.990 690 G CA -0.560 44.567 45.100 0.045 0.000 0.646 690 G HN 0.414 nan 8.290 nan 0.000 0.517 691 L N 1.132 122.408 121.223 0.088 0.000 2.416 691 L HA 0.326 4.875 4.340 0.348 0.000 0.272 691 L C 0.534 177.473 176.870 0.114 0.000 1.161 691 L CA -0.373 54.544 54.840 0.127 0.000 0.845 691 L CB 0.569 42.750 42.059 0.204 0.000 1.119 691 L HN 0.244 nan 8.230 nan 0.000 0.464 692 N N 3.266 122.045 118.700 0.131 0.000 2.498 692 N HA 0.636 5.584 4.740 0.348 0.000 0.287 692 N C -0.968 174.643 175.510 0.169 0.000 1.097 692 N CA -0.639 52.477 53.050 0.111 0.000 0.973 692 N CB 1.356 39.904 38.487 0.102 0.000 1.153 692 N HN 0.297 nan 8.380 nan 0.000 0.472 693 L N -1.953 119.347 121.223 0.129 0.000 2.510 693 L HA 0.658 5.207 4.340 0.348 0.000 0.252 693 L C -0.983 175.944 176.870 0.094 0.000 1.091 693 L CA -1.000 53.953 54.840 0.188 0.000 0.888 693 L CB 1.133 43.389 42.059 0.328 0.000 1.507 693 L HN 0.349 nan 8.230 nan 0.000 0.407 694 E N 0.036 120.295 120.200 0.100 0.000 2.133 694 E HA 0.549 5.108 4.350 0.348 0.000 0.274 694 E C -1.491 175.149 176.600 0.067 0.000 0.930 694 E CA -0.577 55.880 56.400 0.094 0.000 0.770 694 E CB 1.816 31.617 29.700 0.169 0.000 1.104 694 E HN 0.665 nan 8.360 nan 0.000 0.403 695 C N 3.474 122.834 119.300 0.100 0.000 2.498 695 C HA 0.371 5.039 4.460 0.348 0.000 0.316 695 C C 0.034 175.173 174.990 0.247 0.000 1.209 695 C CA -0.567 58.513 59.018 0.102 0.000 1.518 695 C CB 0.743 28.453 27.740 -0.050 0.000 2.147 695 C HN 0.588 nan 8.230 nan 0.000 0.483 696 V N 5.751 125.841 119.914 0.292 0.000 2.509 696 V HA 0.033 4.362 4.120 0.348 0.000 0.297 696 V C 0.654 177.006 176.094 0.431 0.000 1.014 696 V CA 0.803 63.301 62.300 0.330 0.000 1.127 696 V CB 0.189 32.204 31.823 0.320 0.000 0.925 696 V HN 0.897 nan 8.190 nan 0.000 0.480 697 D N 5.053 125.604 120.400 0.252 0.000 2.382 697 D HA 0.010 4.858 4.640 0.348 0.000 0.259 697 D C 1.234 177.647 176.300 0.189 0.000 1.224 697 D CA -0.237 53.810 54.000 0.078 0.000 0.894 697 D CB 1.046 41.798 40.800 -0.080 0.000 1.127 697 D HN 0.710 nan 8.370 nan 0.000 0.487 698 K N 2.319 122.906 120.400 0.312 0.000 2.362 698 K HA -0.088 4.441 4.320 0.348 0.000 0.200 698 K C 0.494 177.162 176.600 0.114 0.000 1.046 698 K CA 1.045 57.483 56.287 0.251 0.000 0.952 698 K CB 0.331 33.049 32.500 0.363 0.000 0.753 698 K HN 0.180 nan 8.250 nan 0.000 0.466 699 D N 0.337 120.766 120.400 0.048 0.000 2.366 699 D HA 0.015 4.864 4.640 0.348 0.000 0.205 699 D C 0.036 176.332 176.300 -0.007 0.000 1.022 699 D CA 0.426 54.427 54.000 0.002 0.000 0.868 699 D CB 0.391 41.169 40.800 -0.036 0.000 0.953 699 D HN 0.145 nan 8.370 nan 0.000 0.514 700 R N 1.334 121.841 120.500 0.012 0.000 2.984 700 R HA 0.183 4.732 4.340 0.348 0.000 0.252 700 R C 1.151 177.504 176.300 0.087 0.000 1.842 700 R CA -0.073 56.038 56.100 0.018 0.000 1.389 700 R CB 0.094 30.384 30.300 -0.017 0.000 1.454 700 R HN -0.041 nan 8.270 nan 0.000 0.578 701 I N -0.733 119.920 120.570 0.138 0.000 2.850 701 I HA -0.108 4.271 4.170 0.348 0.000 0.266 701 I C 1.292 177.580 176.117 0.286 0.000 1.257 701 I CA 1.478 62.935 61.300 0.262 0.000 1.465 701 I CB 0.064 38.274 38.000 0.350 0.000 1.091 701 I HN 0.322 nan 8.210 nan 0.000 0.467 702 S N 0.069 115.878 115.700 0.182 0.000 2.603 702 S HA 0.017 4.696 4.470 0.348 0.000 0.220 702 S C 0.643 175.259 174.600 0.027 0.000 0.967 702 S CA -0.249 58.021 58.200 0.117 0.000 0.920 702 S CB -0.362 62.849 63.200 0.019 0.000 0.773 702 S HN 0.820 nan 8.310 nan 0.000 0.529 703 Q N 0.608 120.522 119.800 0.190 0.000 2.379 703 Q HA 0.572 5.121 4.340 0.348 0.000 0.278 703 Q C -1.098 175.109 176.000 0.346 0.000 1.068 703 Q CA -1.051 54.890 55.803 0.229 0.000 0.816 703 Q CB 2.342 31.124 28.738 0.075 0.000 1.387 703 Q HN 0.256 nan 8.270 nan 0.000 0.413 704 V N 0.360 120.505 119.914 0.384 0.000 2.837 704 V HA 0.783 5.112 4.120 0.348 0.000 0.310 704 V C -0.663 175.535 176.094 0.173 0.000 1.059 704 V CA -0.827 61.622 62.300 0.248 0.000 1.004 704 V CB 1.643 33.595 31.823 0.215 0.000 1.045 704 V HN 0.928 nan 8.190 nan 0.000 0.465 705 R N 2.290 122.881 120.500 0.153 0.000 2.628 705 R HA 0.588 5.137 4.340 0.348 0.000 0.288 705 R C -0.963 175.452 176.300 0.191 0.000 0.980 705 R CA -0.882 55.305 56.100 0.145 0.000 0.891 705 R CB 1.949 32.214 30.300 -0.058 0.000 1.188 705 R HN 1.011 nan 8.270 nan 0.000 0.450 706 L N 3.494 124.778 121.223 0.102 0.000 2.499 706 L HA 0.361 4.910 4.340 0.348 0.000 0.273 706 L C -0.588 176.409 176.870 0.213 0.000 1.195 706 L CA 0.385 55.189 54.840 -0.060 0.000 0.882 706 L CB 0.633 42.349 42.059 -0.572 0.000 1.133 706 L HN 0.877 nan 8.230 nan 0.000 0.483 707 A N 3.528 126.395 122.820 0.078 0.000 0.000 707 A HA 0.886 5.415 4.320 0.348 0.000 0.000 707 A C -0.862 176.698 177.584 -0.039 0.000 0.000 707 A CA -0.531 51.514 52.037 0.013 0.000 0.000 707 A CB 1.958 20.858 19.000 -0.167 0.000 0.000 707 A HN 0.574 nan 8.150 nan 0.000 0.000 708 T N 0.375 114.866 114.554 -0.106 0.000 2.971 708 T HA 0.457 5.016 4.350 0.348 0.000 0.304 708 T C -0.878 173.746 174.700 -0.127 0.000 1.038 708 T CA -0.390 61.670 62.100 -0.067 0.000 1.007 708 T CB 1.397 70.256 68.868 -0.014 0.000 1.055 708 T HN 0.623 nan 8.240 nan 0.000 0.451 709 V N 3.844 123.701 119.914 -0.094 0.000 2.425 709 V HA 0.134 4.463 4.120 0.348 0.000 0.276 709 V C 1.094 177.154 176.094 -0.057 0.000 1.017 709 V CA 0.657 62.889 62.300 -0.114 0.000 1.062 709 V CB 0.359 32.142 31.823 -0.066 0.000 0.997 709 V HN 1.105 nan 8.190 nan 0.000 0.476 710 T N 4.054 118.570 114.554 -0.064 0.000 2.999 710 T HA 0.207 4.766 4.350 0.348 0.000 0.247 710 T C 0.490 175.163 174.700 -0.045 0.000 1.012 710 T CA 0.320 62.401 62.100 -0.033 0.000 1.048 710 T CB 0.330 69.198 68.868 -0.001 0.000 1.020 710 T HN 0.570 nan 8.240 nan 0.000 0.478 711 K N 0.697 121.053 120.400 -0.074 0.000 2.469 711 K HA 0.699 5.228 4.320 0.348 0.000 0.254 711 K C -1.587 175.050 176.600 0.061 0.000 0.939 711 K CA -0.611 55.666 56.287 -0.017 0.000 0.812 711 K CB 2.800 35.273 32.500 -0.046 0.000 1.301 711 K HN 0.013 nan 8.250 nan 0.000 0.433 712 I N 2.138 122.811 120.570 0.171 0.000 2.468 712 I HA 0.254 4.633 4.170 0.348 0.000 0.285 712 I C -1.061 175.212 176.117 0.261 0.000 1.039 712 I CA -1.135 60.303 61.300 0.229 0.000 1.074 712 I CB 2.051 40.130 38.000 0.131 0.000 1.228 712 I HN 0.315 nan 8.210 nan 0.000 0.436 713 V N 3.535 123.660 119.914 0.352 0.000 2.444 713 V HA 0.797 5.126 4.120 0.348 0.000 0.294 713 V C 0.634 176.812 176.094 0.139 0.000 1.022 713 V CA -0.186 62.216 62.300 0.171 0.000 0.850 713 V CB 1.203 33.076 31.823 0.082 0.000 0.992 713 V HN 1.020 nan 8.190 nan 0.000 0.426 714 G N 4.816 113.642 108.800 0.044 0.000 2.266 714 G HA2 -0.198 3.971 3.960 0.348 0.000 0.269 714 G HA3 -0.198 3.971 3.960 0.348 0.000 0.269 714 G C 0.353 175.411 174.900 0.263 0.000 0.863 714 G CA 0.959 46.106 45.100 0.077 0.000 1.268 714 G HN 1.650 nan 8.290 nan 0.000 0.426 715 D N -1.980 118.516 120.400 0.160 0.000 2.978 715 D HA -0.188 4.661 4.640 0.348 0.000 0.205 715 D C 1.076 177.315 176.300 -0.102 0.000 1.093 715 D CA 1.904 55.926 54.000 0.037 0.000 1.006 715 D CB -0.705 40.125 40.800 0.050 0.000 1.116 715 D HN 0.861 nan 8.370 nan 0.000 0.419 716 R N 0.156 120.750 120.500 0.156 0.000 2.297 716 R HA 0.601 5.150 4.340 0.348 0.000 0.308 716 R C 0.227 176.766 176.300 0.398 0.000 1.029 716 R CA -0.385 55.880 56.100 0.276 0.000 0.929 716 R CB 1.063 31.601 30.300 0.396 0.000 1.046 716 R HN 0.084 nan 8.270 nan 0.000 0.461 717 L N 2.938 124.315 121.223 0.258 0.000 2.331 717 L HA 0.491 5.040 4.340 0.348 0.000 0.275 717 L C -0.469 176.308 176.870 -0.155 0.000 1.022 717 L CA -0.819 54.044 54.840 0.040 0.000 0.812 717 L CB 0.991 42.903 42.059 -0.246 0.000 1.257 717 L HN 0.442 nan 8.230 nan 0.000 0.435 718 F N 2.990 122.505 119.950 -0.724 0.000 2.415 718 F HA 0.551 5.288 4.527 0.350 0.000 0.348 718 F C -0.690 174.719 175.800 -0.651 0.000 1.119 718 F CA -0.444 56.927 58.000 -1.048 0.000 1.069 718 F CB 0.918 38.969 39.000 -1.582 0.000 1.124 718 F HN 0.208 nan 8.300 nan 0.000 0.472 719 L N 7.080 127.495 121.223 -1.348 0.000 2.276 719 L HA 0.494 5.043 4.340 0.348 0.000 0.286 719 L C -0.178 175.999 176.870 -1.154 0.000 1.024 719 L CA -0.529 53.699 54.840 -1.020 0.000 0.826 719 L CB 1.335 42.801 42.059 -0.988 0.000 1.211 719 L HN 0.537 nan 8.230 nan 0.000 0.422 720 R N 3.105 123.272 120.500 -0.556 0.000 2.294 720 R HA 0.364 4.913 4.340 0.348 0.000 0.319 720 R C -0.840 175.290 176.300 -0.285 0.000 0.984 720 R CA -0.548 55.356 56.100 -0.327 0.000 0.861 720 R CB 0.737 31.028 30.300 -0.016 0.000 1.104 720 R HN 0.448 nan 8.270 nan 0.000 0.451 721 Y N 3.403 123.615 120.300 -0.148 0.000 2.511 721 Y HA -0.109 4.651 4.550 0.351 0.000 0.347 721 Y C 1.490 177.346 175.900 -0.072 0.000 1.257 721 Y CA -0.317 57.722 58.100 -0.102 0.000 1.469 721 Y CB 0.354 38.722 38.460 -0.153 0.000 1.353 721 Y HN 0.646 nan 8.280 nan 0.000 0.617 722 F N -0.184 119.820 119.950 0.090 0.000 2.234 722 F HA -0.109 4.624 4.527 0.344 0.000 0.299 722 F C 1.205 177.018 175.800 0.022 0.000 1.087 722 F CA 0.933 58.943 58.000 0.017 0.000 1.340 722 F CB -0.315 38.665 39.000 -0.033 0.000 1.031 722 F HN 0.392 nan 8.300 nan 0.000 0.500 723 D N -0.402 119.502 120.400 -0.827 0.000 2.368 723 D HA 0.235 5.084 4.640 0.348 0.000 0.218 723 D C 0.281 176.411 176.300 -0.285 0.000 1.112 723 D CA 0.076 53.708 54.000 -0.614 0.000 0.834 723 D CB 0.323 40.532 40.800 -0.986 0.000 0.953 723 D HN 0.232 nan 8.370 nan 0.000 0.505 724 S N 0.122 115.721 115.700 -0.168 0.000 2.596 724 S HA 0.320 4.999 4.470 0.348 0.000 0.270 724 S C -1.522 173.074 174.600 -0.007 0.000 1.155 724 S CA -0.696 57.463 58.200 -0.069 0.000 0.827 724 S CB 1.447 64.629 63.200 -0.029 0.000 1.130 724 S HN 0.137 nan 8.310 nan 0.000 0.467 725 D N 1.340 121.747 120.400 0.013 0.000 2.643 725 D HA 0.265 5.114 4.640 0.348 0.000 0.244 725 D C -0.311 176.030 176.300 0.069 0.000 1.257 725 D CA -0.159 53.858 54.000 0.028 0.000 0.831 725 D CB 0.050 40.854 40.800 0.006 0.000 1.043 725 D HN 0.317 nan 8.370 nan 0.000 0.488 726 D N -0.848 119.613 120.400 0.101 0.000 2.374 726 D HA 0.751 5.600 4.640 0.348 0.000 0.239 726 D C 0.245 176.568 176.300 0.039 0.000 0.991 726 D CA -0.145 53.945 54.000 0.150 0.000 0.960 726 D CB 1.913 42.823 40.800 0.183 0.000 1.284 726 D HN 0.220 nan 8.370 nan 0.000 0.512 727 G N -0.378 108.386 108.800 -0.060 0.000 2.336 727 G HA2 0.455 4.624 3.960 0.348 0.000 0.286 727 G HA3 0.455 4.624 3.960 0.348 0.000 0.286 727 G C -1.781 172.800 174.900 -0.532 0.000 1.269 727 G CA -0.292 44.355 45.100 -0.757 0.000 0.873 727 G HN 0.681 nan 8.290 nan 0.000 0.494 728 F N -2.836 116.501 119.950 -1.022 0.000 2.686 728 F HA 0.800 5.533 4.527 0.345 0.000 0.311 728 F C -1.546 173.814 175.800 -0.733 0.000 1.128 728 F CA -2.403 55.242 58.000 -0.593 0.000 0.946 728 F CB 0.716 39.617 39.000 -0.164 0.000 1.336 728 F HN 0.565 nan 8.300 nan 0.000 0.457 729 W N 1.721 123.145 121.300 0.206 0.000 2.272 729 W HA 0.545 5.414 4.660 0.348 0.000 0.318 729 W C -0.130 176.580 176.519 0.318 0.000 1.255 729 W CA 0.100 57.588 57.345 0.238 0.000 1.200 729 W CB 1.434 31.083 29.460 0.314 0.000 1.170 729 W HN 0.945 nan 8.180 nan 0.000 0.549 730 C N 1.276 120.853 119.300 0.462 0.000 3.285 730 C HA 0.495 5.163 4.460 0.348 0.000 0.325 730 C C -0.524 174.638 174.990 0.286 0.000 1.304 730 C CA -1.285 57.948 59.018 0.358 0.000 1.319 730 C CB 0.791 28.740 27.740 0.348 0.000 1.640 730 C HN 0.783 nan 8.230 nan 0.000 0.477 731 H N 0.753 119.929 119.070 0.177 0.000 2.732 731 H HA 0.243 5.008 4.556 0.347 0.000 0.351 731 H C 1.345 176.717 175.328 0.074 0.000 1.090 731 H CA 1.392 57.536 56.048 0.160 0.000 1.431 731 H CB 0.941 30.785 29.762 0.138 0.000 1.447 731 H HN 0.909 nan 8.280 nan 0.000 0.582 732 E N 2.030 122.133 120.200 -0.163 0.000 2.276 732 E HA -0.367 4.192 4.350 0.348 0.000 0.226 732 E C 0.578 177.300 176.600 0.204 0.000 1.090 732 E CA 2.381 58.765 56.400 -0.027 0.000 0.930 732 E CB 0.083 29.754 29.700 -0.048 0.000 0.791 732 E HN 0.748 nan 8.360 nan 0.000 0.467 733 D N -0.476 120.205 120.400 0.469 0.000 2.339 733 D HA 0.022 4.871 4.640 0.348 0.000 0.217 733 D C -0.018 176.363 176.300 0.135 0.000 1.050 733 D CA 0.399 54.557 54.000 0.263 0.000 0.856 733 D CB 0.213 41.125 40.800 0.186 0.000 0.922 733 D HN 0.131 nan 8.370 nan 0.000 0.518 734 S N 0.912 116.692 115.700 0.133 0.000 2.576 734 S HA 0.199 4.878 4.470 0.348 0.000 0.276 734 S C -1.485 173.137 174.600 0.036 0.000 1.339 734 S CA -0.928 57.316 58.200 0.074 0.000 1.039 734 S CB 1.812 65.069 63.200 0.095 0.000 0.902 734 S HN -0.090 nan 8.310 nan 0.000 0.516 735 P HA 0.040 nan 4.420 nan 0.000 0.242 735 P C 1.062 178.299 177.300 -0.105 0.000 1.197 735 P CA 0.485 63.606 63.100 0.036 0.000 0.765 735 P CB -0.353 31.444 31.700 0.162 0.000 0.936 736 I N -3.082 117.438 120.570 -0.083 0.000 3.956 736 I HA 0.258 4.637 4.170 0.348 0.000 0.333 736 I C 0.764 176.751 176.117 -0.216 0.000 1.302 736 I CA -0.598 60.653 61.300 -0.082 0.000 1.122 736 I CB -0.345 37.733 38.000 0.130 0.000 1.013 736 I HN -0.252 nan 8.210 nan 0.000 0.405 737 I N -0.704 119.641 120.570 -0.375 0.000 2.493 737 I HA 0.618 4.997 4.170 0.348 0.000 0.298 737 I C -0.707 174.989 176.117 -0.702 0.000 0.998 737 I CA -0.382 60.730 61.300 -0.314 0.000 1.137 737 I CB 1.519 39.498 38.000 -0.036 0.000 1.310 737 I HN -0.054 nan 8.210 nan 0.000 0.445 738 H N 3.033 121.904 119.070 -0.331 0.000 2.980 738 H HA 0.499 5.267 4.556 0.353 0.000 0.367 738 H C -2.735 172.056 175.328 -0.895 0.000 1.206 738 H CA -1.559 53.937 56.048 -0.921 0.000 1.126 738 H CB 2.430 31.386 29.762 -1.342 0.000 1.838 738 H HN 0.448 nan 8.280 nan 0.000 0.552 739 P HA -0.013 nan 4.420 nan 0.000 0.274 739 P C 0.210 177.516 177.300 0.010 0.000 1.246 739 P CA -0.387 62.432 63.100 -0.467 0.000 0.795 739 P CB 1.105 32.597 31.700 -0.346 0.000 1.006 740 V N 0.034 120.033 119.914 0.142 0.000 2.585 740 V HA 0.410 4.739 4.120 0.348 0.000 0.296 740 V C 1.236 177.396 176.094 0.110 0.000 1.035 740 V CA 1.324 63.748 62.300 0.208 0.000 1.084 740 V CB -0.597 31.385 31.823 0.264 0.000 0.953 740 V HN 1.034 nan 8.190 nan 0.000 0.483 741 G N 4.253 113.116 108.800 0.104 0.000 2.213 741 G HA2 -0.332 3.837 3.960 0.348 0.000 0.226 741 G HA3 -0.332 3.837 3.960 0.348 0.000 0.226 741 G C 0.440 175.364 174.900 0.040 0.000 0.992 741 G CA 0.789 45.891 45.100 0.003 0.000 0.632 741 G HN 1.426 nan 8.290 nan 0.000 0.511 742 W N 1.516 122.767 121.300 -0.082 0.000 2.355 742 W HA 0.217 5.089 4.660 0.353 0.000 0.309 742 W C 2.462 178.899 176.519 -0.137 0.000 1.206 742 W CA 3.263 60.528 57.345 -0.133 0.000 1.284 742 W CB -0.416 28.931 29.460 -0.189 0.000 1.145 742 W HN 0.569 nan 8.180 nan 0.000 0.502 743 A N -0.284 122.549 122.820 0.021 0.000 1.902 743 A HA -0.231 4.298 4.320 0.348 0.000 0.217 743 A C 1.993 179.456 177.584 -0.202 0.000 1.181 743 A CA 2.817 54.774 52.037 -0.133 0.000 0.623 743 A CB -1.636 17.457 19.000 0.155 0.000 0.818 743 A HN 0.429 nan 8.150 nan 0.000 0.443 744 T N -4.234 110.248 114.554 -0.119 0.000 3.067 744 T HA -0.015 4.543 4.350 0.348 0.000 0.257 744 T C 1.681 176.293 174.700 -0.147 0.000 1.105 744 T CA 1.646 63.676 62.100 -0.117 0.000 1.104 744 T CB -0.503 68.317 68.868 -0.080 0.000 0.925 744 T HN 0.282 nan 8.240 nan 0.000 0.498 745 T N 1.810 116.253 114.554 -0.186 0.000 2.701 745 T HA 0.006 4.565 4.350 0.348 0.000 0.263 745 T C 1.996 176.615 174.700 -0.135 0.000 1.040 745 T CA 1.310 63.321 62.100 -0.149 0.000 1.147 745 T CB -0.505 68.245 68.868 -0.198 0.000 0.865 745 T HN 0.232 nan 8.240 nan 0.000 0.426 746 V N 0.277 119.967 119.914 -0.373 0.000 2.591 746 V HA 0.209 4.537 4.120 0.348 0.000 0.249 746 V C 2.001 177.930 176.094 -0.275 0.000 1.053 746 V CA 1.360 63.434 62.300 -0.375 0.000 1.068 746 V CB -0.691 30.475 31.823 -1.095 0.000 0.689 746 V HN 0.788 nan 8.190 nan 0.000 0.462 747 G N -0.760 107.880 108.800 -0.266 0.000 2.130 747 G HA2 -0.228 3.941 3.960 0.348 0.000 0.216 747 G HA3 -0.228 3.941 3.960 0.348 0.000 0.216 747 G C 0.166 174.973 174.900 -0.155 0.000 0.999 747 G CA 0.130 45.126 45.100 -0.172 0.000 0.686 747 G HN 0.575 nan 8.290 nan 0.000 0.515 748 H N 0.795 119.668 119.070 -0.328 0.000 2.505 748 H HA 0.384 5.170 4.556 0.383 0.000 0.351 748 H C 0.355 175.621 175.328 -0.103 0.000 1.151 748 H CA -0.389 55.522 56.048 -0.230 0.000 1.339 748 H CB 0.705 30.247 29.762 -0.368 0.000 1.483 748 H HN 0.170 nan 8.280 nan 0.000 0.558 749 N N 2.404 120.943 118.700 -0.267 0.000 2.454 749 N HA 0.051 4.999 4.740 0.348 0.000 0.254 749 N C -0.467 175.123 175.510 0.135 0.000 1.228 749 N CA -0.163 52.843 53.050 -0.074 0.000 0.900 749 N CB 0.585 38.985 38.487 -0.145 0.000 1.089 749 N HN 0.369 nan 8.380 nan 0.000 0.449 750 L N 0.943 122.220 121.223 0.091 0.000 2.381 750 L HA 0.769 5.317 4.340 0.348 0.000 0.268 750 L C -1.115 175.804 176.870 0.081 0.000 0.997 750 L CA -0.884 54.029 54.840 0.122 0.000 0.818 750 L CB 1.787 43.918 42.059 0.121 0.000 1.310 750 L HN 0.573 nan 8.230 nan 0.000 0.416 751 A N 3.930 126.803 122.820 0.088 0.000 2.311 751 A HA 1.005 5.533 4.320 0.348 0.000 0.306 751 A C -0.819 176.796 177.584 0.051 0.000 1.189 751 A CA 0.259 52.357 52.037 0.102 0.000 0.791 751 A CB 0.963 20.041 19.000 0.128 0.000 1.172 751 A HN 1.445 nan 8.150 nan 0.000 0.481 752 A N 3.345 126.096 122.820 -0.115 0.000 2.586 752 A HA 0.896 5.425 4.320 0.348 0.000 0.290 752 A C -3.261 174.001 177.584 -0.538 0.000 1.086 752 A CA -1.255 50.369 52.037 -0.689 0.000 0.665 752 A CB 0.463 19.146 19.000 -0.528 0.000 1.279 752 A HN 0.523 nan 8.150 nan 0.000 0.423 753 P HA 0.158 nan 4.420 nan 0.000 0.269 753 P C 0.661 177.923 177.300 -0.062 0.000 1.217 753 P CA -0.046 62.906 63.100 -0.247 0.000 0.783 753 P CB 0.500 32.072 31.700 -0.213 0.000 0.898 754 Q N 0.746 120.548 119.800 0.003 0.000 2.030 754 Q HA -0.255 4.293 4.340 0.348 0.000 0.204 754 Q C 1.006 177.020 176.000 0.024 0.000 0.986 754 Q CA 2.219 58.033 55.803 0.019 0.000 0.843 754 Q CB -0.339 28.414 28.738 0.025 0.000 0.904 754 Q HN 0.444 nan 8.270 nan 0.000 0.420 755 D N -0.851 119.569 120.400 0.034 0.000 2.149 755 D HA -0.197 4.652 4.640 0.348 0.000 0.198 755 D C 1.414 177.733 176.300 0.032 0.000 0.990 755 D CA 1.278 55.300 54.000 0.038 0.000 0.839 755 D CB -0.286 40.552 40.800 0.062 0.000 0.948 755 D HN 0.381 nan 8.370 nan 0.000 0.460 756 Y N 0.460 120.702 120.300 -0.097 0.000 2.220 756 Y HA -0.100 4.656 4.550 0.344 0.000 0.291 756 Y C 1.855 177.687 175.900 -0.114 0.000 1.129 756 Y CA 0.775 58.797 58.100 -0.130 0.000 1.161 756 Y CB -0.085 38.268 38.460 -0.178 0.000 0.997 756 Y HN -0.122 nan 8.280 nan 0.000 0.522 757 L N 0.920 122.200 121.223 0.095 0.000 2.079 757 L HA -0.221 4.328 4.340 0.348 0.000 0.210 757 L C 2.204 179.042 176.870 -0.054 0.000 1.081 757 L CA 1.762 56.615 54.840 0.021 0.000 0.752 757 L CB -0.998 41.079 42.059 0.030 0.000 0.896 757 L HN 0.330 nan 8.230 nan 0.000 0.433 758 E N -1.252 118.918 120.200 -0.051 0.000 2.047 758 E HA -0.189 4.370 4.350 0.348 0.000 0.191 758 E C 2.363 178.900 176.600 -0.105 0.000 0.987 758 E CA 0.649 57.013 56.400 -0.061 0.000 0.799 758 E CB -0.084 29.595 29.700 -0.035 0.000 0.752 758 E HN 0.341 nan 8.360 nan 0.000 0.449 759 R N 0.065 120.469 120.500 -0.161 0.000 2.096 759 R HA -0.162 4.387 4.340 0.348 0.000 0.240 759 R C 2.266 178.414 176.300 -0.253 0.000 1.139 759 R CA 1.410 57.369 56.100 -0.235 0.000 0.952 759 R CB -0.129 29.939 30.300 -0.387 0.000 0.854 759 R HN 0.206 nan 8.270 nan 0.000 0.436 760 M N -0.290 119.127 119.600 -0.304 0.000 2.156 760 M HA -0.093 4.596 4.480 0.348 0.000 0.264 760 M C 2.123 178.335 176.300 -0.148 0.000 1.067 760 M CA 1.384 56.531 55.300 -0.257 0.000 1.131 760 M CB -0.694 31.750 32.600 -0.260 0.000 1.368 760 M HN 0.065 nan 8.290 nan 0.000 0.416 761 L N -0.526 120.630 121.223 -0.113 0.000 2.189 761 L HA 0.158 4.707 4.340 0.348 0.000 0.199 761 L C 2.533 179.362 176.870 -0.070 0.000 1.074 761 L CA 1.515 56.309 54.840 -0.077 0.000 0.783 761 L CB -1.241 40.785 42.059 -0.055 0.000 0.955 761 L HN 0.213 nan 8.230 nan 0.000 0.460 762 A N -0.949 121.831 122.820 -0.068 0.000 1.984 762 A HA 0.222 4.750 4.320 0.348 0.000 0.214 762 A C 1.863 179.411 177.584 -0.060 0.000 1.173 762 A CA 0.912 52.916 52.037 -0.055 0.000 0.673 762 A CB -0.784 18.191 19.000 -0.043 0.000 0.830 762 A HN 0.347 nan 8.150 nan 0.000 0.453 763 G N -1.032 107.721 108.800 -0.078 0.000 3.678 763 G HA2 0.205 4.374 3.960 0.348 0.000 0.287 763 G HA3 0.205 4.374 3.960 0.348 0.000 0.287 763 G C 0.967 175.814 174.900 -0.088 0.000 1.280 763 G CA -0.213 44.840 45.100 -0.078 0.000 1.118 763 G HN 0.413 nan 8.290 nan 0.000 0.563 764 R N 0.217 120.668 120.500 -0.081 0.000 2.148 764 R HA -0.038 4.510 4.340 0.348 0.000 0.227 764 R C 1.836 178.094 176.300 -0.070 0.000 1.103 764 R CA 1.053 57.104 56.100 -0.082 0.000 0.983 764 R CB 0.173 30.429 30.300 -0.074 0.000 0.874 764 R HN 0.403 nan 8.270 nan 0.000 0.451 765 E N -0.269 119.896 120.200 -0.058 0.000 2.299 765 E HA -0.015 4.544 4.350 0.348 0.000 0.193 765 E C 0.283 176.857 176.600 -0.044 0.000 0.998 765 E CA 0.320 56.691 56.400 -0.048 0.000 0.851 765 E CB 0.283 29.959 29.700 -0.039 0.000 0.795 765 E HN 0.159 nan 8.360 nan 0.000 0.492 766 A N 2.573 125.365 122.820 -0.046 0.000 2.990 766 A HA 0.129 4.657 4.320 0.348 0.000 0.282 766 A C 1.367 178.926 177.584 -0.042 0.000 1.688 766 A CA -0.082 51.932 52.037 -0.038 0.000 1.391 766 A CB -0.602 18.378 19.000 -0.034 0.000 1.112 766 A HN 0.199 nan 8.150 nan 0.000 0.588 767 M N 2.049 121.626 119.600 -0.039 0.000 2.106 767 M HA -0.185 4.504 4.480 0.348 0.000 0.259 767 M C 1.542 177.827 176.300 -0.025 0.000 1.068 767 M CA 2.455 57.732 55.300 -0.039 0.000 1.100 767 M CB -0.278 32.299 32.600 -0.037 0.000 1.351 767 M HN 0.794 nan 8.290 nan 0.000 0.404 768 I N -2.314 118.248 120.570 -0.013 0.000 3.684 768 I HA 0.089 4.467 4.170 0.348 0.000 0.304 768 I C 0.883 177.009 176.117 0.017 0.000 1.278 768 I CA 0.218 61.519 61.300 0.003 0.000 1.272 768 I CB -0.607 37.397 38.000 0.005 0.000 1.029 768 I HN 0.227 nan 8.210 nan 0.000 0.458 769 E N 2.844 123.051 120.200 0.012 0.000 1.999 769 E HA 0.185 4.744 4.350 0.348 0.000 0.296 769 E C -0.848 175.789 176.600 0.062 0.000 1.187 769 E CA -0.260 56.168 56.400 0.047 0.000 1.229 769 E CB 0.313 30.031 29.700 0.029 0.000 1.131 769 E HN 0.291 nan 8.360 nan 0.000 0.478 770 V N 3.643 123.609 119.914 0.086 0.000 2.407 770 V HA 0.072 4.400 4.120 0.348 0.000 0.278 770 V C 0.860 177.072 176.094 0.195 0.000 1.037 770 V CA -0.438 61.923 62.300 0.101 0.000 0.900 770 V CB 1.323 33.185 31.823 0.066 0.000 0.983 770 V HN 0.650 nan 8.190 nan 0.000 0.459 771 H N 3.281 122.367 119.070 0.026 0.000 2.536 771 H HA 0.076 4.842 4.556 0.350 0.000 0.276 771 H C 1.477 176.829 175.328 0.040 0.000 1.019 771 H CA 0.672 56.739 56.048 0.032 0.000 1.159 771 H CB 0.409 30.197 29.762 0.044 0.000 1.373 771 H HN 0.973 nan 8.280 nan 0.000 0.584 772 E N 0.037 120.312 120.200 0.124 0.000 4.979 772 E HA -0.244 4.315 4.350 0.348 0.000 0.189 772 E C 0.112 176.763 176.600 0.085 0.000 1.006 772 E CA 1.576 58.021 56.400 0.074 0.000 2.188 772 E CB -0.966 28.754 29.700 0.034 0.000 1.757 772 E HN 0.370 nan 8.360 nan 0.000 0.479 773 D N 1.097 121.567 120.400 0.115 0.000 2.342 773 D HA 0.120 4.969 4.640 0.348 0.000 0.221 773 D C -0.789 175.601 176.300 0.150 0.000 1.101 773 D CA 0.112 54.184 54.000 0.119 0.000 0.837 773 D CB 0.093 40.959 40.800 0.111 0.000 0.938 773 D HN 0.161 nan 8.370 nan 0.000 0.508 774 D N 0.765 121.261 120.400 0.160 0.000 2.348 774 D HA 0.295 5.143 4.640 0.348 0.000 0.253 774 D C 0.188 176.595 176.300 0.178 0.000 1.161 774 D CA -0.058 54.046 54.000 0.173 0.000 0.876 774 D CB 1.084 41.971 40.800 0.145 0.000 1.160 774 D HN -0.016 nan 8.370 nan 0.000 0.459 775 A N 2.948 125.917 122.820 0.249 0.000 2.404 775 A HA 0.473 5.002 4.320 0.348 0.000 0.273 775 A C 0.456 178.272 177.584 0.387 0.000 1.144 775 A CA -0.275 51.962 52.037 0.333 0.000 0.806 775 A CB 0.062 19.409 19.000 0.578 0.000 1.080 775 A HN 0.484 nan 8.150 nan 0.000 0.509 776 T N 2.061 116.793 114.554 0.297 0.000 2.948 776 T HA 0.348 4.907 4.350 0.348 0.000 0.285 776 T C 1.463 176.382 174.700 0.365 0.000 1.019 776 T CA -0.378 61.874 62.100 0.254 0.000 1.013 776 T CB 0.897 69.845 68.868 0.134 0.000 1.117 776 T HN 0.460 nan 8.240 nan 0.000 0.533 777 I N 1.709 122.428 120.570 0.248 0.000 2.185 777 I HA -0.243 4.136 4.170 0.348 0.000 0.246 777 I C 2.567 178.865 176.117 0.302 0.000 1.088 777 I CA 1.772 63.241 61.300 0.283 0.000 1.347 777 I CB -0.334 37.800 38.000 0.224 0.000 1.041 777 I HN 0.834 nan 8.210 nan 0.000 0.415 778 E N 0.664 120.965 120.200 0.169 0.000 2.331 778 E HA -0.226 4.332 4.350 0.348 0.000 0.199 778 E C 1.814 178.413 176.600 -0.001 0.000 1.008 778 E CA 1.396 57.842 56.400 0.076 0.000 0.843 778 E CB -0.718 29.002 29.700 0.033 0.000 0.761 778 E HN 0.621 nan 8.360 nan 0.000 0.507 779 L N -0.376 120.816 121.223 -0.051 0.000 2.567 779 L HA 0.243 4.791 4.340 0.348 0.000 0.225 779 L C 0.306 176.877 176.870 -0.498 0.000 1.119 779 L CA -0.096 54.455 54.840 -0.482 0.000 0.871 779 L CB -0.068 41.343 42.059 -1.080 0.000 1.036 779 L HN -0.098 nan 8.230 nan 0.000 0.459 780 F N 0.056 119.998 119.950 -0.014 0.000 2.458 780 F HA 0.370 5.108 4.527 0.352 0.000 0.330 780 F C 0.578 176.393 175.800 0.025 0.000 1.082 780 F CA -0.877 57.165 58.000 0.071 0.000 0.995 780 F CB 1.198 40.244 39.000 0.077 0.000 1.170 780 F HN -0.264 nan 8.300 nan 0.000 0.478 781 K N 4.046 124.563 120.400 0.196 0.000 2.227 781 K HA 0.553 5.082 4.320 0.348 0.000 0.280 781 K C -1.174 175.453 176.600 0.045 0.000 1.041 781 K CA -0.195 56.148 56.287 0.093 0.000 0.905 781 K CB 0.568 33.122 32.500 0.090 0.000 1.068 781 K HN 0.741 nan 8.250 nan 0.000 0.470 782 M N 3.352 122.909 119.600 -0.072 0.000 2.530 782 M HA 0.202 4.890 4.480 0.348 0.000 0.307 782 M C 0.563 176.745 176.300 -0.196 0.000 1.161 782 M CA -0.566 54.602 55.300 -0.219 0.000 0.903 782 M CB 1.906 34.137 32.600 -0.614 0.000 1.711 782 M HN 0.601 nan 8.290 nan 0.000 0.451 783 N N 1.603 120.241 118.700 -0.104 0.000 2.370 783 N HA 0.158 5.107 4.740 0.348 0.000 0.198 783 N C -1.276 174.247 175.510 0.021 0.000 1.156 783 N CA 0.269 53.297 53.050 -0.038 0.000 0.839 783 N CB 0.412 38.884 38.487 -0.025 0.000 0.989 783 N HN 0.488 nan 8.380 nan 0.000 0.468 784 F N -2.359 117.457 119.950 -0.222 0.000 2.831 784 F HA 0.514 5.251 4.527 0.350 0.000 0.318 784 F C -1.201 174.478 175.800 -0.203 0.000 1.174 784 F CA -1.041 56.850 58.000 -0.181 0.000 0.918 784 F CB 0.812 39.723 39.000 -0.148 0.000 1.364 784 F HN -0.359 nan 8.300 nan 0.000 0.475 785 T N -0.274 114.202 114.554 -0.129 0.000 2.907 785 T HA 0.398 4.956 4.350 0.348 0.000 0.292 785 T C 0.112 174.827 174.700 0.025 0.000 1.043 785 T CA -0.527 61.391 62.100 -0.304 0.000 1.003 785 T CB 1.665 70.449 68.868 -0.140 0.000 1.084 785 T HN 0.582 nan 8.240 nan 0.000 0.483 786 F N 0.775 120.801 119.950 0.126 0.000 2.250 786 F HA -0.105 4.629 4.527 0.344 0.000 0.301 786 F C 1.930 177.637 175.800 -0.155 0.000 1.077 786 F CA 0.796 58.910 58.000 0.190 0.000 1.348 786 F CB -0.683 38.314 39.000 -0.005 0.000 1.040 786 F HN 0.528 nan 8.300 nan 0.000 0.509 787 D N 0.694 120.951 120.400 -0.239 0.000 2.154 787 D HA -0.239 4.610 4.640 0.348 0.000 0.190 787 D C 1.888 177.966 176.300 -0.371 0.000 1.003 787 D CA 1.798 55.447 54.000 -0.586 0.000 0.849 787 D CB -0.633 40.052 40.800 -0.191 0.000 0.942 787 D HN 0.388 nan 8.370 nan 0.000 0.446 788 E N -0.738 119.372 120.200 -0.149 0.000 2.171 788 E HA -0.220 4.339 4.350 0.348 0.000 0.197 788 E C 1.834 178.249 176.600 -0.309 0.000 0.997 788 E CA 1.009 57.269 56.400 -0.234 0.000 0.810 788 E CB -0.238 29.280 29.700 -0.304 0.000 0.738 788 E HN 0.530 nan 8.360 nan 0.000 0.467 789 Y N -0.949 119.405 120.300 0.090 0.000 2.389 789 Y HA -0.089 4.674 4.550 0.354 0.000 0.292 789 Y C 2.084 178.086 175.900 0.169 0.000 1.117 789 Y CA 0.849 59.052 58.100 0.172 0.000 1.195 789 Y CB -0.076 38.615 38.460 0.386 0.000 1.076 789 Y HN 0.192 nan 8.280 nan 0.000 0.548 790 Y N -3.624 116.921 120.300 0.408 0.000 2.509 790 Y HA 0.344 5.101 4.550 0.345 0.000 0.270 790 Y C 1.866 177.864 175.900 0.163 0.000 1.103 790 Y CA 0.109 58.366 58.100 0.262 0.000 1.278 790 Y CB -0.675 37.968 38.460 0.305 0.000 1.087 790 Y HN -0.147 nan 8.280 nan 0.000 0.542 791 S N -0.012 115.736 115.700 0.080 0.000 2.433 791 S HA 0.046 4.724 4.470 0.348 0.000 0.216 791 S C 0.244 174.877 174.600 0.054 0.000 1.031 791 S CA 0.373 58.646 58.200 0.122 0.000 0.931 791 S CB -0.203 63.020 63.200 0.038 0.000 0.875 791 S HN 0.450 nan 8.310 nan 0.000 0.553 792 D N 1.118 121.509 120.400 -0.015 0.000 2.387 792 D HA 0.380 5.228 4.640 0.348 0.000 0.251 792 D C 0.407 176.693 176.300 -0.023 0.000 1.141 792 D CA -0.262 53.725 54.000 -0.022 0.000 0.987 792 D CB 0.009 40.777 40.800 -0.052 0.000 1.116 792 D HN 0.271 nan 8.370 nan 0.000 0.491 793 G N 0.331 109.116 108.800 -0.024 0.000 2.225 793 G HA2 -0.007 4.162 3.960 0.348 0.000 0.245 793 G HA3 -0.007 4.162 3.960 0.348 0.000 0.245 793 G C 0.117 174.981 174.900 -0.060 0.000 1.249 793 G CA -0.195 44.891 45.100 -0.024 0.000 0.919 793 G HN 0.250 nan 8.290 nan 0.000 0.486 794 K N 2.128 122.511 120.400 -0.029 0.000 2.543 794 K HA -0.020 4.509 4.320 0.348 0.000 0.279 794 K C 1.374 177.907 176.600 -0.111 0.000 1.001 794 K CA 0.602 56.862 56.287 -0.044 0.000 1.088 794 K CB 0.350 32.907 32.500 0.095 0.000 0.863 794 K HN 0.521 nan 8.250 nan 0.000 0.488 795 T N 1.220 115.610 114.554 -0.272 0.000 3.227 795 T HA -0.052 4.506 4.350 0.348 0.000 0.257 795 T C 0.460 175.125 174.700 -0.058 0.000 1.162 795 T CA 0.029 62.017 62.100 -0.188 0.000 1.051 795 T CB -0.369 68.339 68.868 -0.267 0.000 0.953 795 T HN 0.410 nan 8.240 nan 0.000 0.535 796 N N 1.274 119.995 118.700 0.035 0.000 2.483 796 N HA 0.202 5.151 4.740 0.348 0.000 0.264 796 N C 0.561 176.035 175.510 -0.060 0.000 1.197 796 N CA 0.060 53.136 53.050 0.043 0.000 0.927 796 N CB 0.884 39.417 38.487 0.076 0.000 1.065 796 N HN 0.005 nan 8.380 nan 0.000 0.461 797 S N 1.274 116.897 115.700 -0.128 0.000 2.761 797 S HA 0.247 4.926 4.470 0.348 0.000 0.273 797 S C -0.273 174.111 174.600 -0.360 0.000 1.073 797 S CA -0.395 57.639 58.200 -0.276 0.000 1.048 797 S CB 0.094 63.040 63.200 -0.422 0.000 0.955 797 S HN 0.448 nan 8.310 nan 0.000 0.500 798 F N 2.428 122.255 119.950 -0.204 0.000 2.538 798 F HA 0.399 5.136 4.527 0.349 0.000 0.371 798 F C 0.376 176.093 175.800 -0.138 0.000 1.087 798 F CA -0.094 57.788 58.000 -0.198 0.000 1.250 798 F CB 0.630 39.493 39.000 -0.227 0.000 1.110 798 F HN -0.060 nan 8.300 nan 0.000 0.570 799 V N 3.322 123.263 119.914 0.045 0.000 2.815 799 V HA 0.431 4.760 4.120 0.348 0.000 0.314 799 V C -0.477 175.622 176.094 0.009 0.000 1.064 799 V CA -0.915 61.390 62.300 0.008 0.000 0.952 799 V CB 1.877 33.688 31.823 -0.020 0.000 1.020 799 V HN 0.744 nan 8.190 nan 0.000 0.439 800 E N 3.509 123.697 120.200 -0.020 0.000 2.415 800 E HA 0.454 5.013 4.350 0.348 0.000 0.260 800 E C 0.969 177.549 176.600 -0.034 0.000 1.016 800 E CA 1.255 57.627 56.400 -0.046 0.000 0.924 800 E CB 0.646 30.314 29.700 -0.055 0.000 0.961 800 E HN 1.303 nan 8.360 nan 0.000 0.459 801 G N 3.109 111.884 108.800 -0.041 0.000 2.218 801 G HA2 -0.278 3.890 3.960 0.348 0.000 0.216 801 G HA3 -0.278 3.890 3.960 0.348 0.000 0.216 801 G C 0.282 175.188 174.900 0.009 0.000 0.994 801 G CA -0.475 44.613 45.100 -0.020 0.000 0.637 801 G HN 0.455 nan 8.290 nan 0.000 0.505 802 M N 1.879 121.496 119.600 0.028 0.000 2.217 802 M HA 0.277 4.965 4.480 0.348 0.000 0.352 802 M C 0.518 176.878 176.300 0.101 0.000 1.376 802 M CA 0.204 55.544 55.300 0.066 0.000 1.107 802 M CB 0.596 33.259 32.600 0.104 0.000 1.723 802 M HN -0.075 nan 8.290 nan 0.000 0.461 803 K N 4.520 124.999 120.400 0.131 0.000 2.154 803 K HA 0.724 5.253 4.320 0.348 0.000 0.264 803 K C -0.432 176.290 176.600 0.202 0.000 1.008 803 K CA -0.268 56.159 56.287 0.234 0.000 0.937 803 K CB 1.040 33.776 32.500 0.393 0.000 1.002 803 K HN 0.732 nan 8.250 nan 0.000 0.469 804 L N -2.391 119.000 121.223 0.281 0.000 3.042 804 L HA 0.495 5.044 4.340 0.348 0.000 0.282 804 L C -1.163 175.885 176.870 0.296 0.000 1.032 804 L CA -1.095 53.867 54.840 0.203 0.000 1.001 804 L CB 1.532 43.787 42.059 0.327 0.000 1.587 804 L HN 0.388 nan 8.230 nan 0.000 0.368 805 E N 0.144 120.461 120.200 0.194 0.000 2.212 805 E HA 0.819 5.378 4.350 0.348 0.000 0.268 805 E C -1.146 175.542 176.600 0.147 0.000 0.902 805 E CA -0.901 55.643 56.400 0.240 0.000 0.779 805 E CB 2.312 32.175 29.700 0.271 0.000 1.172 805 E HN 0.843 nan 8.360 nan 0.000 0.409 806 A N 1.766 124.658 122.820 0.120 0.000 2.572 806 A HA 0.476 5.005 4.320 0.348 0.000 0.295 806 A C -0.844 176.793 177.584 0.089 0.000 1.072 806 A CA -0.718 51.324 52.037 0.008 0.000 0.691 806 A CB 1.204 20.189 19.000 -0.026 0.000 1.291 806 A HN 0.364 nan 8.150 nan 0.000 0.404 807 V N 2.259 122.223 119.914 0.085 0.000 2.540 807 V HA 0.054 4.383 4.120 0.348 0.000 0.297 807 V C 0.459 176.651 176.094 0.164 0.000 1.024 807 V CA 0.105 62.495 62.300 0.148 0.000 1.105 807 V CB 0.556 32.489 31.823 0.183 0.000 0.938 807 V HN 0.864 nan 8.190 nan 0.000 0.482 808 D N 8.407 128.872 120.400 0.109 0.000 2.363 808 D HA 0.094 4.943 4.640 0.348 0.000 0.263 808 D C -1.009 175.295 176.300 0.006 0.000 1.258 808 D CA -1.919 52.118 54.000 0.061 0.000 0.907 808 D CB 1.536 42.372 40.800 0.062 0.000 1.107 808 D HN 0.281 nan 8.370 nan 0.000 0.495 809 P HA -0.108 nan 4.420 nan 0.000 0.222 809 P C 1.310 178.478 177.300 -0.219 0.000 1.147 809 P CA 0.740 63.594 63.100 -0.410 0.000 0.790 809 P CB 0.368 31.282 31.700 -1.309 0.000 0.780 810 L N -1.909 119.267 121.223 -0.078 0.000 2.607 810 L HA 0.212 4.760 4.340 0.348 0.000 0.228 810 L C 0.595 177.466 176.870 0.002 0.000 1.123 810 L CA 0.199 55.023 54.840 -0.027 0.000 0.890 810 L CB -0.266 41.799 42.059 0.010 0.000 1.103 810 L HN -0.021 nan 8.230 nan 0.000 0.468 811 N N -0.177 118.538 118.700 0.025 0.000 2.932 811 N HA 0.085 5.034 4.740 0.348 0.000 0.242 811 N C 0.183 175.735 175.510 0.069 0.000 1.351 811 N CA -0.224 52.845 53.050 0.032 0.000 0.785 811 N CB 0.649 39.161 38.487 0.042 0.000 1.501 811 N HN -0.190 nan 8.380 nan 0.000 0.584 812 L N 0.905 122.169 121.223 0.069 0.000 2.456 812 L HA -0.019 4.529 4.340 0.348 0.000 0.224 812 L C 1.741 178.730 176.870 0.198 0.000 1.148 812 L CA 1.280 56.197 54.840 0.129 0.000 0.825 812 L CB -1.132 40.984 42.059 0.096 0.000 0.937 812 L HN 0.645 nan 8.230 nan 0.000 0.450 813 S N -2.704 113.075 115.700 0.132 0.000 2.603 813 S HA 0.010 4.688 4.470 0.348 0.000 0.220 813 S C 0.954 175.731 174.600 0.295 0.000 0.967 813 S CA -0.151 58.121 58.200 0.121 0.000 0.920 813 S CB 0.015 63.229 63.200 0.023 0.000 0.773 813 S HN 0.290 nan 8.310 nan 0.000 0.529 814 S N 0.835 116.702 115.700 0.279 0.000 2.478 814 S HA 0.673 5.351 4.470 0.348 0.000 0.312 814 S C -0.801 173.893 174.600 0.156 0.000 1.094 814 S CA -0.891 57.428 58.200 0.199 0.000 1.081 814 S CB 0.544 63.801 63.200 0.095 0.000 1.007 814 S HN 0.382 nan 8.310 nan 0.000 0.475 815 I N 4.620 125.228 120.570 0.062 0.000 2.362 815 I HA 0.447 4.826 4.170 0.348 0.000 0.289 815 I C -0.470 175.631 176.117 -0.027 0.000 0.994 815 I CA -0.611 60.672 61.300 -0.028 0.000 1.158 815 I CB 1.346 39.214 38.000 -0.220 0.000 1.315 815 I HN 0.625 nan 8.210 nan 0.000 0.451 816 C N 5.995 125.284 119.300 -0.019 0.000 2.667 816 C HA 0.540 5.208 4.460 0.348 0.000 0.323 816 C C -2.481 172.502 174.990 -0.012 0.000 1.214 816 C CA -1.734 57.229 59.018 -0.092 0.000 1.721 816 C CB 1.702 29.346 27.740 -0.159 0.000 2.275 816 C HN 0.417 nan 8.230 nan 0.000 0.491 817 P HA 0.333 nan 4.420 nan 0.000 0.266 817 P C -0.589 176.752 177.300 0.068 0.000 1.195 817 P CA 0.795 63.947 63.100 0.086 0.000 0.768 817 P CB 0.418 31.885 31.700 -0.387 0.000 0.838 818 A N 2.372 125.314 122.820 0.203 0.000 2.530 818 A HA 0.853 5.382 4.320 0.348 0.000 0.288 818 A C -0.960 176.705 177.584 0.135 0.000 1.172 818 A CA -0.374 51.727 52.037 0.107 0.000 0.733 818 A CB 1.228 20.278 19.000 0.084 0.000 1.320 818 A HN 0.391 nan 8.150 nan 0.000 0.419 819 T N 0.524 115.103 114.554 0.041 0.000 2.886 819 T HA 0.481 5.040 4.350 0.348 0.000 0.292 819 T C -0.736 173.901 174.700 -0.104 0.000 1.012 819 T CA -0.389 61.712 62.100 0.001 0.000 0.982 819 T CB 1.438 70.300 68.868 -0.010 0.000 1.018 819 T HN 0.600 nan 8.240 nan 0.000 0.451 820 V N 5.076 124.934 119.914 -0.094 0.000 2.446 820 V HA 0.099 4.427 4.120 0.348 0.000 0.276 820 V C 0.990 176.939 176.094 -0.241 0.000 1.030 820 V CA 0.257 62.462 62.300 -0.159 0.000 1.033 820 V CB 0.243 32.015 31.823 -0.086 0.000 0.993 820 V HN 0.898 nan 8.190 nan 0.000 0.477 821 M N 3.370 122.717 119.600 -0.422 0.000 2.653 821 M HA 0.384 5.073 4.480 0.348 0.000 0.259 821 M C 0.610 176.616 176.300 -0.489 0.000 1.244 821 M CA 0.600 55.489 55.300 -0.686 0.000 1.163 821 M CB 0.596 32.206 32.600 -1.649 0.000 1.309 821 M HN 0.681 nan 8.290 nan 0.000 0.509 822 A N 0.740 123.371 122.820 -0.316 0.000 2.465 822 A HA 0.592 5.121 4.320 0.348 0.000 0.292 822 A C -0.953 176.579 177.584 -0.087 0.000 1.041 822 A CA -0.555 51.411 52.037 -0.118 0.000 0.718 822 A CB 1.363 20.370 19.000 0.012 0.000 1.266 822 A HN -0.046 nan 8.150 nan 0.000 0.403 823 V N 4.508 124.383 119.914 -0.065 0.000 2.385 823 V HA 0.311 4.640 4.120 0.348 0.000 0.269 823 V C 0.418 176.475 176.094 -0.061 0.000 1.043 823 V CA 0.033 62.296 62.300 -0.061 0.000 0.906 823 V CB 0.456 32.249 31.823 -0.050 0.000 0.995 823 V HN 0.778 nan 8.190 nan 0.000 0.467 824 L N 3.874 125.063 121.223 -0.056 0.000 2.657 824 L HA 0.529 5.077 4.340 0.348 0.000 0.240 824 L C 0.589 177.391 176.870 -0.114 0.000 1.151 824 L CA -1.029 53.770 54.840 -0.068 0.000 0.831 824 L CB 0.573 42.610 42.059 -0.036 0.000 1.539 824 L HN 0.443 nan 8.230 nan 0.000 0.511 825 K N -0.520 119.791 120.400 -0.148 0.000 2.107 825 K HA 0.308 4.836 4.320 0.348 0.000 0.251 825 K C -0.567 175.917 176.600 -0.193 0.000 1.012 825 K CA -0.340 55.761 56.287 -0.310 0.000 0.920 825 K CB 0.306 32.523 32.500 -0.472 0.000 1.033 825 K HN 0.411 nan 8.250 nan 0.000 0.478 826 F N 0.327 120.070 119.950 -0.345 0.000 3.074 826 F HA -0.272 4.464 4.527 0.348 0.000 0.289 826 F C 1.070 176.092 175.800 -1.297 0.000 0.863 826 F CA 0.585 58.082 58.000 -0.837 0.000 1.121 826 F CB -1.934 37.158 39.000 0.154 0.000 1.169 826 F HN 0.980 nan 8.300 nan 0.000 0.570 827 G N -2.070 106.164 108.800 -0.943 0.000 2.217 827 G HA2 -0.364 3.805 3.960 0.348 0.000 0.246 827 G HA3 -0.364 3.805 3.960 0.348 0.000 0.246 827 G C 0.101 174.466 174.900 -0.892 0.000 0.990 827 G CA 0.007 44.564 45.100 -0.905 0.000 0.627 827 G HN 0.508 nan 8.290 nan 0.000 0.522 828 Y N 1.262 121.326 120.300 -0.393 0.000 2.397 828 Y HA 0.599 5.355 4.550 0.343 0.000 0.335 828 Y C 1.177 176.986 175.900 -0.152 0.000 1.213 828 Y CA 0.494 58.498 58.100 -0.160 0.000 1.391 828 Y CB 0.693 39.181 38.460 0.046 0.000 1.293 828 Y HN 0.453 nan 8.280 nan 0.000 0.557 829 M N 1.804 121.435 119.600 0.052 0.000 2.520 829 M HA 0.591 5.279 4.480 0.348 0.000 0.283 829 M C -1.737 174.568 176.300 0.009 0.000 1.237 829 M CA -1.115 54.169 55.300 -0.026 0.000 0.885 829 M CB 2.242 34.756 32.600 -0.144 0.000 1.727 829 M HN 0.275 nan 8.290 nan 0.000 0.468 830 M N 3.163 122.747 119.600 -0.027 0.000 2.144 830 M HA 0.499 5.188 4.480 0.348 0.000 0.356 830 M C -0.832 175.387 176.300 -0.135 0.000 1.217 830 M CA -0.484 54.810 55.300 -0.011 0.000 1.087 830 M CB 0.635 33.286 32.600 0.084 0.000 1.609 830 M HN 0.631 nan 8.290 nan 0.000 0.467 831 I N 3.285 123.847 120.570 -0.013 0.000 2.525 831 I HA 0.478 4.857 4.170 0.348 0.000 0.301 831 I C 0.227 176.332 176.117 -0.020 0.000 0.992 831 I CA -0.546 60.744 61.300 -0.016 0.000 1.162 831 I CB 1.643 39.760 38.000 0.195 0.000 1.332 831 I HN 0.589 nan 8.210 nan 0.000 0.458 832 R N 5.479 125.917 120.500 -0.103 0.000 2.393 832 R HA 0.429 4.978 4.340 0.348 0.000 0.315 832 R C -1.324 174.963 176.300 -0.022 0.000 0.952 832 R CA -0.801 55.300 56.100 0.001 0.000 0.842 832 R CB 1.135 31.389 30.300 -0.077 0.000 1.163 832 R HN 0.349 nan 8.270 nan 0.000 0.450 833 I N 4.660 125.151 120.570 -0.132 0.000 2.505 833 I HA -0.023 4.355 4.170 0.348 0.000 0.287 833 I C 0.996 176.858 176.117 -0.425 0.000 1.104 833 I CA 0.354 61.422 61.300 -0.388 0.000 1.387 833 I CB 0.958 38.502 38.000 -0.760 0.000 1.404 833 I HN 0.518 nan 8.210 nan 0.000 0.528 834 D N 2.739 123.004 120.400 -0.225 0.000 2.363 834 D HA -0.098 4.750 4.640 0.348 0.000 0.220 834 D C 1.960 178.163 176.300 -0.162 0.000 0.994 834 D CA 0.898 54.822 54.000 -0.126 0.000 0.890 834 D CB 0.130 40.896 40.800 -0.056 0.000 0.906 834 D HN 0.628 nan 8.370 nan 0.000 0.530 835 S N -0.819 114.724 115.700 -0.261 0.000 2.489 835 S HA -0.074 4.605 4.470 0.348 0.000 0.228 835 S C 1.011 175.621 174.600 0.017 0.000 0.995 835 S CA -0.260 57.844 58.200 -0.161 0.000 0.934 835 S CB -0.499 62.596 63.200 -0.175 0.000 0.771 835 S HN 0.249 nan 8.310 nan 0.000 0.522 836 Y N 1.918 122.228 120.300 0.017 0.000 2.426 836 Y HA 0.173 4.926 4.550 0.339 0.000 0.344 836 Y C 1.259 177.183 175.900 0.039 0.000 1.256 836 Y CA -1.002 57.118 58.100 0.032 0.000 1.451 836 Y CB 0.341 38.836 38.460 0.058 0.000 1.342 836 Y HN 0.173 nan 8.280 nan 0.000 0.600 837 Q N 3.596 123.522 119.800 0.209 0.000 2.361 837 Q HA 0.029 4.578 4.340 0.348 0.000 0.276 837 Q C -2.284 173.803 176.000 0.145 0.000 1.022 837 Q CA -1.588 54.293 55.803 0.129 0.000 0.898 837 Q CB 0.681 29.464 28.738 0.076 0.000 1.246 837 Q HN 0.290 nan 8.270 nan 0.000 0.410 838 P HA 0.035 nan 4.420 nan 0.000 0.268 838 P C -0.706 176.654 177.300 0.100 0.000 1.282 838 P CA 0.491 63.667 63.100 0.126 0.000 0.880 838 P CB 0.782 32.545 31.700 0.106 0.000 0.971 839 D N 2.580 123.046 120.400 0.111 0.000 1.791 839 D HA 0.004 4.852 4.640 0.348 0.000 0.548 839 D C 1.624 177.953 176.300 0.047 0.000 0.912 839 D CA 0.385 54.422 54.000 0.061 0.000 1.042 839 D CB -0.624 40.199 40.800 0.038 0.000 1.657 839 D HN 0.122 nan 8.370 nan 0.000 0.524 840 A N 0.632 123.516 122.820 0.106 0.000 2.285 840 A HA 0.016 4.545 4.320 0.348 0.000 0.214 840 A C 0.843 178.380 177.584 -0.079 0.000 1.188 840 A CA 0.887 52.975 52.037 0.085 0.000 0.707 840 A CB -0.884 18.303 19.000 0.313 0.000 0.771 840 A HN 0.165 nan 8.150 nan 0.000 0.488 841 S N 0.006 115.676 115.700 -0.051 0.000 3.238 841 S HA 0.154 4.832 4.470 0.348 0.000 0.362 841 S C 1.651 175.967 174.600 -0.473 0.000 0.778 841 S CA 0.924 59.027 58.200 -0.162 0.000 2.155 841 S CB -1.275 61.883 63.200 -0.069 0.000 1.157 841 S HN 1.731 nan 8.310 nan 0.000 0.668 842 G N 2.282 110.399 108.800 -1.138 0.000 2.900 842 G HA2 -0.417 3.752 3.960 0.348 0.000 0.223 842 G HA3 -0.417 3.752 3.960 0.348 0.000 0.223 842 G C 1.344 175.720 174.900 -0.875 0.000 1.293 842 G CA 1.012 45.297 45.100 -1.357 0.000 0.792 842 G HN 0.935 nan 8.290 nan 0.000 0.527 843 S N 0.659 116.077 115.700 -0.470 0.000 2.359 843 S HA -0.072 4.606 4.470 0.348 0.000 0.224 843 S C 1.555 176.098 174.600 -0.094 0.000 1.035 843 S CA 2.344 60.411 58.200 -0.221 0.000 1.018 843 S CB -0.247 62.863 63.200 -0.150 0.000 0.876 843 S HN 0.441 nan 8.310 nan 0.000 0.448 844 D N 0.064 120.450 120.400 -0.024 0.000 2.388 844 D HA 0.231 5.080 4.640 0.348 0.000 0.221 844 D C -0.551 175.994 176.300 0.410 0.000 1.133 844 D CA -0.295 53.788 54.000 0.138 0.000 0.831 844 D CB -0.046 40.770 40.800 0.026 0.000 0.962 844 D HN 0.404 nan 8.370 nan 0.000 0.502 845 W N 0.693 122.096 121.300 0.172 0.000 2.137 845 W HA 0.272 4.907 4.660 -0.043 0.000 0.344 845 W C 0.349 177.019 176.519 0.251 0.000 1.286 845 W CA -0.774 56.684 57.345 0.188 0.000 1.240 845 W CB -0.311 29.207 29.460 0.097 0.000 1.141 845 W HN -0.154 nan 8.180 nan 0.000 0.579 846 F N 2.157 122.274 119.950 0.278 0.000 2.551 846 F HA 0.415 5.152 4.527 0.349 0.000 0.316 846 F C -0.652 175.197 175.800 0.082 0.000 1.089 846 F CA -1.730 56.350 58.000 0.133 0.000 0.915 846 F CB 1.181 40.185 39.000 0.005 0.000 1.186 846 F HN 0.265 nan 8.300 nan 0.000 0.456 847 C N 6.838 125.707 119.300 -0.718 0.000 2.303 847 C HA 0.529 5.198 4.460 0.348 0.000 0.341 847 C C -0.962 173.737 174.990 -0.487 0.000 1.244 847 C CA -0.283 58.520 59.018 -0.358 0.000 1.765 847 C CB -1.734 26.007 27.740 0.003 0.000 2.379 847 C HN 0.734 nan 8.230 nan 0.000 0.530 848 Y N 4.762 125.057 120.300 -0.008 0.000 2.393 848 Y HA 0.377 5.135 4.550 0.348 0.000 0.341 848 Y C 0.683 176.621 175.900 0.064 0.000 0.988 848 Y CA -0.678 57.467 58.100 0.076 0.000 1.078 848 Y CB 0.936 39.425 38.460 0.049 0.000 1.203 848 Y HN 0.673 nan 8.280 nan 0.000 0.453 849 H N 3.731 122.915 119.070 0.190 0.000 2.652 849 H HA 0.014 4.780 4.556 0.350 0.000 0.349 849 H C 0.830 176.061 175.328 -0.162 0.000 1.099 849 H CA 0.324 56.286 56.048 -0.143 0.000 1.417 849 H CB 1.353 30.914 29.762 -0.334 0.000 1.457 849 H HN 0.984 nan 8.280 nan 0.000 0.568 850 E N 2.989 122.838 120.200 -0.586 0.000 2.333 850 E HA -0.222 4.337 4.350 0.348 0.000 0.200 850 E C 1.107 177.696 176.600 -0.019 0.000 1.010 850 E CA 1.257 57.502 56.400 -0.260 0.000 0.841 850 E CB 0.106 29.737 29.700 -0.115 0.000 0.757 850 E HN 0.433 nan 8.360 nan 0.000 0.508 851 K N 1.143 121.633 120.400 0.149 0.000 2.374 851 K HA 0.095 4.624 4.320 0.348 0.000 0.196 851 K C 0.263 176.876 176.600 0.021 0.000 1.023 851 K CA -0.043 56.294 56.287 0.084 0.000 1.103 851 K CB 0.511 33.029 32.500 0.030 0.000 0.848 851 K HN 0.016 nan 8.250 nan 0.000 0.528 852 S N 2.087 117.810 115.700 0.038 0.000 2.546 852 S HA 0.048 4.726 4.470 0.348 0.000 0.290 852 S C -1.710 172.808 174.600 -0.136 0.000 1.290 852 S CA -1.187 57.003 58.200 -0.016 0.000 1.069 852 S CB 0.686 63.894 63.200 0.014 0.000 0.846 852 S HN 0.153 nan 8.310 nan 0.000 0.495 853 P HA 0.198 nan 4.420 nan 0.000 0.256 853 P C 0.245 177.327 177.300 -0.363 0.000 1.335 853 P CA 0.028 63.039 63.100 -0.149 0.000 0.808 853 P CB -0.537 31.160 31.700 -0.005 0.000 1.305 854 C N -0.047 118.942 119.300 -0.520 0.000 3.038 854 C HA 0.331 5.000 4.460 0.348 0.000 0.279 854 C C 1.287 175.525 174.990 -1.254 0.000 1.276 854 C CA -0.429 58.171 59.018 -0.696 0.000 1.697 854 C CB -1.135 26.367 27.740 -0.396 0.000 2.032 854 C HN 0.265 nan 8.230 nan 0.000 0.636 855 I N -1.904 117.909 120.570 -1.262 0.000 2.530 855 I HA 0.835 5.214 4.170 0.348 0.000 0.297 855 I C -1.083 174.351 176.117 -1.138 0.000 1.011 855 I CA -0.379 60.324 61.300 -0.994 0.000 1.107 855 I CB 1.285 39.003 38.000 -0.470 0.000 1.285 855 I HN -0.119 nan 8.210 nan 0.000 0.436 856 F N 3.314 122.976 119.950 -0.479 0.000 2.613 856 F HA 0.683 5.420 4.527 0.350 0.000 0.310 856 F C -2.578 172.514 175.800 -1.180 0.000 1.085 856 F CA -2.692 54.712 58.000 -0.994 0.000 0.945 856 F CB 1.415 39.694 39.000 -1.201 0.000 1.298 856 F HN 0.251 nan 8.300 nan 0.000 0.455 857 P HA 0.182 nan 4.420 nan 0.000 0.270 857 P C -0.748 176.318 177.300 -0.390 0.000 1.223 857 P CA -0.342 62.279 63.100 -0.798 0.000 0.785 857 P CB 0.435 31.822 31.700 -0.522 0.000 0.923 858 A N 1.880 124.397 122.820 -0.505 0.000 2.540 858 A HA 0.398 4.926 4.320 0.348 0.000 0.239 858 A C 1.519 178.738 177.584 -0.608 0.000 1.061 858 A CA 0.966 52.412 52.037 -0.986 0.000 0.758 858 A CB -1.542 16.338 19.000 -1.865 0.000 0.991 858 A HN 0.872 nan 8.150 nan 0.000 0.502 859 G N 1.162 109.740 108.800 -0.370 0.000 2.213 859 G HA2 -0.309 3.859 3.960 0.348 0.000 0.236 859 G HA3 -0.309 3.859 3.960 0.348 0.000 0.236 859 G C 0.863 175.758 174.900 -0.008 0.000 0.991 859 G CA 0.831 45.886 45.100 -0.075 0.000 0.629 859 G HN 1.411 nan 8.290 nan 0.000 0.517 860 F N 1.657 121.505 119.950 -0.169 0.000 2.087 860 F HA -0.170 4.567 4.527 0.350 0.000 0.299 860 F C 2.778 178.443 175.800 -0.226 0.000 1.100 860 F CA 2.926 60.794 58.000 -0.221 0.000 1.226 860 F CB -0.656 38.164 39.000 -0.301 0.000 0.983 860 F HN 0.321 nan 8.300 nan 0.000 0.479 861 C N -0.413 118.811 119.300 -0.126 0.000 2.432 861 C HA -0.181 4.487 4.460 0.348 0.000 0.277 861 C C 3.245 178.132 174.990 -0.171 0.000 1.249 861 C CA 1.528 60.415 59.018 -0.218 0.000 1.725 861 C CB -1.380 26.336 27.740 -0.040 0.000 2.028 861 C HN 0.747 nan 8.230 nan 0.000 0.477 862 S N 0.277 115.953 115.700 -0.039 0.000 2.359 862 S HA -0.210 4.469 4.470 0.348 0.000 0.222 862 S C 1.992 176.535 174.600 -0.094 0.000 1.038 862 S CA 2.263 60.450 58.200 -0.021 0.000 1.051 862 S CB -0.701 62.530 63.200 0.052 0.000 0.944 862 S HN 0.431 nan 8.310 nan 0.000 0.433 863 V N 1.997 121.828 119.914 -0.138 0.000 2.407 863 V HA -0.105 4.224 4.120 0.348 0.000 0.248 863 V C 1.419 177.386 176.094 -0.212 0.000 1.055 863 V CA 2.570 64.777 62.300 -0.156 0.000 1.049 863 V CB -1.015 30.720 31.823 -0.147 0.000 0.662 863 V HN 0.683 nan 8.190 nan 0.000 0.455 864 N N 0.743 119.232 118.700 -0.352 0.000 2.314 864 N HA 0.159 5.108 4.740 0.348 0.000 0.200 864 N C 0.359 175.724 175.510 -0.242 0.000 1.135 864 N CA 0.276 53.102 53.050 -0.375 0.000 0.835 864 N CB -0.133 37.931 38.487 -0.704 0.000 0.989 864 N HN 0.529 nan 8.380 nan 0.000 0.478 865 N N 0.437 119.036 118.700 -0.168 0.000 2.708 865 N HA -0.203 4.746 4.740 0.348 0.000 0.249 865 N C -0.901 174.574 175.510 -0.059 0.000 1.097 865 N CA 0.604 53.602 53.050 -0.087 0.000 0.710 865 N CB -0.967 37.486 38.487 -0.057 0.000 1.032 865 N HN 0.387 nan 8.380 nan 0.000 0.551 866 I N 1.072 121.575 120.570 -0.111 0.000 2.396 866 I HA 0.068 4.446 4.170 0.348 0.000 0.292 866 I C 0.995 177.110 176.117 -0.004 0.000 0.999 866 I CA -0.346 60.932 61.300 -0.035 0.000 1.310 866 I CB 1.439 39.305 38.000 -0.222 0.000 1.404 866 I HN 0.067 nan 8.210 nan 0.000 0.496 867 S N 6.620 122.361 115.700 0.069 0.000 2.474 867 S HA 0.315 4.994 4.470 0.348 0.000 0.276 867 S C -0.449 174.182 174.600 0.051 0.000 1.227 867 S CA -0.662 57.573 58.200 0.058 0.000 1.050 867 S CB 1.207 64.446 63.200 0.064 0.000 0.939 867 S HN 0.441 nan 8.310 nan 0.000 0.490 868 V N 4.562 124.493 119.914 0.029 0.000 2.686 868 V HA 0.429 4.757 4.120 0.348 0.000 0.295 868 V C 0.257 176.305 176.094 -0.078 0.000 1.057 868 V CA -0.275 62.016 62.300 -0.015 0.000 1.012 868 V CB 1.548 33.384 31.823 0.021 0.000 1.006 868 V HN 1.083 nan 8.190 nan 0.000 0.477 869 T N 9.085 123.570 114.554 -0.115 0.000 2.729 869 T HA 0.346 4.904 4.350 0.348 0.000 0.296 869 T C -2.484 171.999 174.700 -0.362 0.000 0.928 869 T CA -0.673 61.329 62.100 -0.162 0.000 1.045 869 T CB 0.933 69.740 68.868 -0.102 0.000 0.902 869 T HN 0.685 nan 8.240 nan 0.000 0.500 870 P HA 0.306 nan 4.420 nan 0.000 0.274 870 P C -2.771 174.124 177.300 -0.676 0.000 1.246 870 P CA -1.876 60.743 63.100 -0.803 0.000 0.795 870 P CB -0.294 31.123 31.700 -0.472 0.000 1.006 871 P HA 0.074 nan 4.420 nan 0.000 0.272 871 P C 0.198 177.391 177.300 -0.178 0.000 1.230 871 P CA -0.142 62.581 63.100 -0.629 0.000 0.788 871 P CB 0.112 31.137 31.700 -1.126 0.000 0.949 872 N N 1.021 119.692 118.700 -0.047 0.000 2.357 872 N HA 0.003 4.952 4.740 0.348 0.000 0.257 872 N C 1.155 176.759 175.510 0.157 0.000 1.250 872 N CA 1.258 54.344 53.050 0.059 0.000 0.862 872 N CB -0.238 38.295 38.487 0.076 0.000 1.066 872 N HN 0.745 nan 8.380 nan 0.000 0.468 873 G N 1.916 110.763 108.800 0.079 0.000 2.176 873 G HA2 -0.291 3.877 3.960 0.348 0.000 0.253 873 G HA3 -0.291 3.877 3.960 0.348 0.000 0.253 873 G C -0.441 174.398 174.900 -0.101 0.000 0.979 873 G CA 0.251 45.349 45.100 -0.003 0.000 0.641 873 G HN 0.616 nan 8.290 nan 0.000 0.530 874 Y N 0.151 120.408 120.300 -0.072 0.000 2.565 874 Y HA 0.726 5.485 4.550 0.347 0.000 0.325 874 Y C 0.304 176.168 175.900 -0.059 0.000 1.221 874 Y CA -0.893 57.169 58.100 -0.062 0.000 1.316 874 Y CB 1.150 39.536 38.460 -0.124 0.000 1.404 874 Y HN 0.035 nan 8.280 nan 0.000 0.527 875 D N -1.181 119.321 120.400 0.170 0.000 2.787 875 D HA 0.206 5.055 4.640 0.348 0.000 0.246 875 D C 0.165 176.531 176.300 0.110 0.000 1.150 875 D CA -0.109 53.944 54.000 0.089 0.000 0.864 875 D CB 2.064 42.902 40.800 0.063 0.000 1.481 875 D HN 0.591 nan 8.370 nan 0.000 0.509 876 S N 3.396 119.131 115.700 0.058 0.000 2.368 876 S HA -0.183 4.495 4.470 0.348 0.000 0.225 876 S C 1.690 176.343 174.600 0.088 0.000 1.030 876 S CA 0.752 58.990 58.200 0.064 0.000 0.999 876 S CB -0.061 63.154 63.200 0.026 0.000 0.844 876 S HN 0.532 nan 8.310 nan 0.000 0.459 877 R N 0.691 121.229 120.500 0.065 0.000 2.120 877 R HA 0.005 4.554 4.340 0.348 0.000 0.234 877 R C 2.193 178.531 176.300 0.063 0.000 1.123 877 R CA 1.649 57.781 56.100 0.053 0.000 0.975 877 R CB -0.655 29.666 30.300 0.036 0.000 0.866 877 R HN 0.366 nan 8.270 nan 0.000 0.446 878 T N 0.207 114.813 114.554 0.086 0.000 3.039 878 T HA 0.047 4.605 4.350 0.348 0.000 0.250 878 T C 0.103 174.865 174.700 0.104 0.000 1.052 878 T CA -0.234 61.916 62.100 0.083 0.000 1.125 878 T CB -0.010 68.906 68.868 0.081 0.000 0.908 878 T HN 0.059 nan 8.240 nan 0.000 0.473 879 F N 3.229 123.188 119.950 0.016 0.000 2.608 879 F HA 0.361 5.097 4.527 0.348 0.000 0.380 879 F C 0.306 176.075 175.800 -0.053 0.000 1.083 879 F CA 0.205 58.189 58.000 -0.027 0.000 1.266 879 F CB 0.469 39.385 39.000 -0.141 0.000 1.076 879 F HN -0.144 nan 8.300 nan 0.000 0.574 880 T N 5.813 119.674 114.554 -1.155 0.000 2.971 880 T HA 0.168 4.726 4.350 0.348 0.000 0.304 880 T C 0.285 174.355 174.700 -1.051 0.000 1.038 880 T CA -0.599 60.960 62.100 -0.902 0.000 1.007 880 T CB 0.333 69.018 68.868 -0.305 0.000 1.055 880 T HN 0.783 nan 8.240 nan 0.000 0.451 881 W N 2.199 123.054 121.300 -0.743 0.000 2.338 881 W HA -0.041 4.825 4.660 0.343 0.000 0.304 881 W C 2.028 178.490 176.519 -0.095 0.000 1.212 881 W CA 1.232 58.426 57.345 -0.253 0.000 1.264 881 W CB 0.158 29.587 29.460 -0.051 0.000 1.142 881 W HN 0.751 nan 8.180 nan 0.000 0.512 882 E N -0.826 119.443 120.200 0.116 0.000 2.150 882 E HA -0.093 4.466 4.350 0.348 0.000 0.193 882 E C 2.355 178.993 176.600 0.064 0.000 0.985 882 E CA 1.472 57.926 56.400 0.090 0.000 0.814 882 E CB -0.974 28.754 29.700 0.047 0.000 0.752 882 E HN 0.271 nan 8.360 nan 0.000 0.466 883 G N -0.461 108.351 108.800 0.020 0.000 2.394 883 G HA2 -0.275 3.893 3.960 0.348 0.000 0.215 883 G HA3 -0.275 3.893 3.960 0.348 0.000 0.215 883 G C 1.466 176.460 174.900 0.157 0.000 1.165 883 G CA 0.548 45.688 45.100 0.067 0.000 0.784 883 G HN 0.275 nan 8.290 nan 0.000 0.535 884 Y N 1.350 121.623 120.300 -0.046 0.000 2.181 884 Y HA 0.024 4.782 4.550 0.345 0.000 0.288 884 Y C 2.511 178.444 175.900 0.056 0.000 1.146 884 Y CA 1.010 59.082 58.100 -0.047 0.000 1.164 884 Y CB -0.373 37.946 38.460 -0.235 0.000 0.982 884 Y HN 0.104 nan 8.280 nan 0.000 0.515 885 L N -0.437 120.816 121.223 0.049 0.000 2.056 885 L HA -0.192 4.356 4.340 0.348 0.000 0.207 885 L C 2.727 179.592 176.870 -0.008 0.000 1.078 885 L CA 1.634 56.471 54.840 -0.006 0.000 0.749 885 L CB -0.863 41.271 42.059 0.125 0.000 0.901 885 L HN 0.327 nan 8.230 nan 0.000 0.433 886 S N -1.142 114.581 115.700 0.038 0.000 2.428 886 S HA -0.152 4.527 4.470 0.348 0.000 0.230 886 S C 1.520 176.144 174.600 0.039 0.000 1.014 886 S CA 1.042 59.263 58.200 0.036 0.000 0.957 886 S CB -0.268 62.959 63.200 0.044 0.000 0.784 886 S HN 0.331 nan 8.310 nan 0.000 0.499 887 D N 2.343 122.783 120.400 0.067 0.000 2.084 887 D HA -0.050 4.798 4.640 0.348 0.000 0.196 887 D C 2.285 178.610 176.300 0.042 0.000 0.985 887 D CA 2.170 56.228 54.000 0.096 0.000 0.826 887 D CB -0.883 40.058 40.800 0.235 0.000 0.978 887 D HN 0.738 nan 8.370 nan 0.000 0.456 888 T N -2.941 111.586 114.554 -0.046 0.000 3.113 888 T HA 0.253 4.811 4.350 0.348 0.000 0.256 888 T C 1.703 176.371 174.700 -0.053 0.000 1.131 888 T CA 0.691 62.741 62.100 -0.083 0.000 1.074 888 T CB 0.058 68.766 68.868 -0.266 0.000 0.944 888 T HN 0.237 nan 8.240 nan 0.000 0.516 889 G N 1.441 110.220 108.800 -0.036 0.000 2.212 889 G HA2 -0.086 4.082 3.960 0.348 0.000 0.267 889 G HA3 -0.086 4.082 3.960 0.348 0.000 0.267 889 G C 0.297 175.184 174.900 -0.022 0.000 1.002 889 G CA 0.171 45.261 45.100 -0.017 0.000 0.729 889 G HN 1.148 nan 8.290 nan 0.000 0.517 890 A N -1.506 121.286 122.820 -0.047 0.000 2.242 890 A HA 0.877 5.406 4.320 0.348 0.000 0.304 890 A C 0.291 177.874 177.584 -0.001 0.000 1.100 890 A CA 0.158 52.176 52.037 -0.032 0.000 0.860 890 A CB 1.828 20.790 19.000 -0.065 0.000 1.168 890 A HN 1.432 nan 8.150 nan 0.000 0.503 891 V N -0.428 119.494 119.914 0.014 0.000 2.628 891 V HA 0.689 5.017 4.120 0.348 0.000 0.306 891 V C 0.179 176.294 176.094 0.035 0.000 1.045 891 V CA -0.076 62.237 62.300 0.021 0.000 0.905 891 V CB 1.637 33.466 31.823 0.009 0.000 0.997 891 V HN 1.388 nan 8.190 nan 0.000 0.436 892 A N 5.002 127.832 122.820 0.016 0.000 2.292 892 A HA 0.862 5.391 4.320 0.348 0.000 0.319 892 A C 0.329 177.905 177.584 -0.013 0.000 1.206 892 A CA -0.001 52.024 52.037 -0.020 0.000 0.835 892 A CB 1.003 19.916 19.000 -0.145 0.000 1.164 892 A HN 1.753 nan 8.150 nan 0.000 0.505 893 A N 2.087 124.927 122.820 0.035 0.000 2.546 893 A HA 0.487 5.015 4.320 0.348 0.000 0.243 893 A C 0.974 178.563 177.584 0.008 0.000 1.063 893 A CA 0.474 52.511 52.037 -0.000 0.000 0.757 893 A CB -0.316 18.738 19.000 0.090 0.000 0.991 893 A HN 1.684 nan 8.150 nan 0.000 0.503 894 G N 0.950 109.662 108.800 -0.147 0.000 2.527 894 G HA2 0.333 4.501 3.960 0.348 0.000 0.248 894 G HA3 0.333 4.501 3.960 0.348 0.000 0.248 894 G C 0.745 175.602 174.900 -0.072 0.000 1.231 894 G CA -0.325 44.717 45.100 -0.097 0.000 0.838 894 G HN 0.808 nan 8.290 nan 0.000 0.570 895 Q N 0.694 120.553 119.800 0.098 0.000 2.197 895 Q HA -0.286 4.263 4.340 0.348 0.000 0.211 895 Q C 2.064 178.163 176.000 0.166 0.000 0.993 895 Q CA 2.318 58.211 55.803 0.151 0.000 0.883 895 Q CB -0.479 28.320 28.738 0.100 0.000 0.916 895 Q HN 1.029 nan 8.270 nan 0.000 0.418 896 H N -0.642 118.456 119.070 0.047 0.000 2.489 896 H HA 0.027 4.793 4.556 0.349 0.000 0.293 896 H C 1.847 177.128 175.328 -0.078 0.000 1.066 896 H CA 0.694 56.734 56.048 -0.013 0.000 1.305 896 H CB -0.402 29.330 29.762 -0.049 0.000 1.386 896 H HN 0.133 nan 8.280 nan 0.000 0.551 897 L N -0.466 120.448 121.223 -0.515 0.000 2.478 897 L HA 0.107 4.656 4.340 0.348 0.000 0.223 897 L C -0.026 176.501 176.870 -0.571 0.000 1.140 897 L CA -0.008 54.397 54.840 -0.726 0.000 0.842 897 L CB -0.147 41.119 42.059 -1.322 0.000 0.953 897 L HN 0.151 nan 8.230 nan 0.000 0.452 898 F N -1.436 118.431 119.950 -0.138 0.000 2.399 898 F HA 0.269 5.005 4.527 0.349 0.000 0.328 898 F C 0.721 176.543 175.800 0.037 0.000 1.084 898 F CA -0.798 57.206 58.000 0.006 0.000 1.053 898 F CB 0.510 39.504 39.000 -0.010 0.000 1.209 898 F HN -0.153 nan 8.300 nan 0.000 0.502 899 H N 1.641 120.808 119.070 0.162 0.000 2.742 899 H HA 0.159 4.924 4.556 0.348 0.000 0.302 899 H C -0.881 174.503 175.328 0.094 0.000 1.069 899 H CA 0.045 56.149 56.048 0.093 0.000 1.446 899 H CB 0.441 30.244 29.762 0.068 0.000 1.462 899 H HN 0.407 nan 8.280 nan 0.000 0.499 900 D N 6.443 126.660 120.400 -0.305 0.000 2.607 900 D HA 0.143 4.991 4.640 0.348 0.000 0.318 900 D C -0.916 175.244 176.300 -0.234 0.000 1.212 900 D CA -0.354 53.547 54.000 -0.165 0.000 0.861 900 D CB -0.277 40.499 40.800 -0.039 0.000 1.064 900 D HN 0.384 nan 8.370 nan 0.000 0.500 901 I N 2.460 122.839 120.570 -0.318 0.000 2.378 901 I HA 0.336 4.715 4.170 0.348 0.000 0.291 901 I C 0.057 176.169 176.117 -0.010 0.000 0.992 901 I CA -0.792 60.416 61.300 -0.152 0.000 1.154 901 I CB 1.813 39.736 38.000 -0.128 0.000 1.315 901 I HN 0.090 nan 8.210 nan 0.000 0.448 902 I N 7.931 128.507 120.570 0.010 0.000 2.310 902 I HA 0.267 4.645 4.170 0.348 0.000 0.287 902 I C -1.774 174.360 176.117 0.028 0.000 1.073 902 I CA -2.039 59.289 61.300 0.047 0.000 1.216 902 I CB 0.167 38.187 38.000 0.034 0.000 1.415 902 I HN 0.244 nan 8.210 nan 0.000 0.480 903 P HA 0.062 nan 4.420 nan 0.000 0.270 903 P C -0.081 177.182 177.300 -0.062 0.000 1.223 903 P CA -0.223 62.904 63.100 0.045 0.000 0.785 903 P CB 1.364 33.132 31.700 0.113 0.000 0.923 904 D N 0.481 120.834 120.400 -0.079 0.000 2.713 904 D HA 0.002 4.851 4.640 0.348 0.000 0.229 904 D C 1.153 177.359 176.300 -0.157 0.000 1.136 904 D CA -0.028 53.874 54.000 -0.164 0.000 1.010 904 D CB -0.132 40.613 40.800 -0.092 0.000 1.084 904 D HN 0.401 nan 8.370 nan 0.000 0.495 905 H N 0.031 119.096 119.070 -0.008 0.000 2.462 905 H HA 0.129 4.893 4.556 0.348 0.000 0.292 905 H C 1.636 176.829 175.328 -0.224 0.000 1.049 905 H CA 1.011 57.035 56.048 -0.041 0.000 1.334 905 H CB -0.093 29.754 29.762 0.142 0.000 1.404 905 H HN 0.319 nan 8.280 nan 0.000 0.544 906 G N -0.661 108.128 108.800 -0.019 0.000 2.199 906 G HA2 -0.292 3.876 3.960 0.348 0.000 0.254 906 G HA3 -0.292 3.876 3.960 0.348 0.000 0.254 906 G C 0.051 174.907 174.900 -0.073 0.000 0.982 906 G CA 0.114 45.151 45.100 -0.105 0.000 0.632 906 G HN 0.400 nan 8.290 nan 0.000 0.529 907 F N 2.224 122.306 119.950 0.220 0.000 2.471 907 F HA 0.506 5.242 4.527 0.348 0.000 0.353 907 F C 1.076 176.909 175.800 0.055 0.000 1.113 907 F CA 0.707 58.712 58.000 0.009 0.000 1.262 907 F CB 0.679 39.558 39.000 -0.202 0.000 1.146 907 F HN 0.426 nan 8.300 nan 0.000 0.578 908 E N 0.257 120.574 120.200 0.195 0.000 2.390 908 E HA 0.484 5.043 4.350 0.348 0.000 0.277 908 E C -1.568 175.070 176.600 0.064 0.000 0.939 908 E CA -1.232 55.236 56.400 0.112 0.000 0.769 908 E CB 1.674 31.413 29.700 0.066 0.000 1.251 908 E HN 0.205 nan 8.360 nan 0.000 0.450 909 V N 1.737 121.673 119.914 0.037 0.000 2.644 909 V HA 0.212 4.540 4.120 0.348 0.000 0.305 909 V C 1.454 177.549 176.094 0.002 0.000 1.053 909 V CA 2.040 64.345 62.300 0.008 0.000 1.186 909 V CB 0.093 31.916 31.823 0.001 0.000 0.895 909 V HN 1.104 nan 8.190 nan 0.000 0.490 910 G N 3.895 112.691 108.800 -0.006 0.000 2.213 910 G HA2 -0.228 3.941 3.960 0.348 0.000 0.226 910 G HA3 -0.228 3.941 3.960 0.348 0.000 0.226 910 G C 0.165 175.044 174.900 -0.035 0.000 0.992 910 G CA 0.028 45.121 45.100 -0.011 0.000 0.632 910 G HN 0.550 nan 8.290 nan 0.000 0.511 911 M N 2.082 121.667 119.600 -0.026 0.000 2.219 911 M HA 0.378 5.067 4.480 0.348 0.000 0.353 911 M C 0.484 176.750 176.300 -0.056 0.000 1.304 911 M CA 0.353 55.620 55.300 -0.056 0.000 1.115 911 M CB 0.892 33.509 32.600 0.028 0.000 1.664 911 M HN 0.145 nan 8.290 nan 0.000 0.459 912 S N 5.101 120.684 115.700 -0.195 0.000 2.562 912 S HA 0.757 5.436 4.470 0.348 0.000 0.275 912 S C -0.402 174.159 174.600 -0.065 0.000 1.281 912 S CA -0.842 57.278 58.200 -0.133 0.000 1.045 912 S CB 0.650 63.623 63.200 -0.377 0.000 0.962 912 S HN 0.626 nan 8.310 nan 0.000 0.503 913 L N 0.142 121.440 121.223 0.125 0.000 2.765 913 L HA 0.690 5.239 4.340 0.348 0.000 0.263 913 L C -1.541 175.539 176.870 0.350 0.000 1.068 913 L CA -1.068 53.887 54.840 0.191 0.000 0.903 913 L CB 1.777 44.040 42.059 0.340 0.000 1.512 913 L HN 0.403 nan 8.230 nan 0.000 0.404 914 E N 0.663 121.057 120.200 0.322 0.000 2.166 914 E HA 0.536 5.094 4.350 0.348 0.000 0.275 914 E C -1.490 175.294 176.600 0.307 0.000 0.941 914 E CA -0.614 56.026 56.400 0.401 0.000 0.784 914 E CB 2.393 32.370 29.700 0.462 0.000 1.115 914 E HN 0.607 nan 8.360 nan 0.000 0.399 915 C N 2.913 122.399 119.300 0.309 0.000 2.482 915 C HA 0.662 5.330 4.460 0.348 0.000 0.317 915 C C 0.064 175.270 174.990 0.361 0.000 1.197 915 C CA -0.386 58.786 59.018 0.257 0.000 1.432 915 C CB -0.024 27.747 27.740 0.053 0.000 2.062 915 C HN 0.893 nan 8.230 nan 0.000 0.471 916 A N 3.977 126.965 122.820 0.280 0.000 2.498 916 A HA 0.383 4.911 4.320 0.348 0.000 0.239 916 A C 0.069 177.804 177.584 0.252 0.000 1.068 916 A CA 0.321 52.493 52.037 0.225 0.000 0.766 916 A CB 0.151 19.275 19.000 0.207 0.000 1.003 916 A HN 0.890 nan 8.150 nan 0.000 0.497 917 D N 2.330 122.797 120.400 0.113 0.000 2.411 917 D HA 0.284 5.133 4.640 0.348 0.000 0.225 917 D C 0.616 176.938 176.300 0.035 0.000 1.156 917 D CA -0.262 53.740 54.000 0.002 0.000 0.874 917 D CB 0.476 41.094 40.800 -0.303 0.000 1.034 917 D HN 0.328 nan 8.370 nan 0.000 0.502 918 L N 3.577 124.845 121.223 0.074 0.000 2.456 918 L HA -0.003 4.545 4.340 0.348 0.000 0.224 918 L C 2.268 179.129 176.870 -0.015 0.000 1.148 918 L CA 0.802 55.658 54.840 0.026 0.000 0.825 918 L CB -0.265 41.806 42.059 0.020 0.000 0.937 918 L HN 0.559 nan 8.230 nan 0.000 0.450 919 M N -1.335 118.254 119.600 -0.018 0.000 2.506 919 M HA 0.000 4.689 4.480 0.348 0.000 0.260 919 M C -0.329 175.960 176.300 -0.018 0.000 1.104 919 M CA 1.050 56.330 55.300 -0.034 0.000 1.112 919 M CB 0.460 33.029 32.600 -0.050 0.000 1.401 919 M HN 0.059 nan 8.290 nan 0.000 0.473 920 D N 0.318 120.712 120.400 -0.011 0.000 2.527 920 D HA 0.241 5.090 4.640 0.348 0.000 0.242 920 D C -2.471 173.869 176.300 0.067 0.000 1.285 920 D CA -1.387 52.631 54.000 0.030 0.000 0.886 920 D CB 1.064 41.853 40.800 -0.017 0.000 1.402 920 D HN 0.041 nan 8.370 nan 0.000 0.528 921 P HA 0.048 nan 4.420 nan 0.000 0.253 921 P C 0.987 178.407 177.300 0.200 0.000 1.281 921 P CA 0.064 63.275 63.100 0.186 0.000 0.792 921 P CB -0.150 31.695 31.700 0.241 0.000 1.193 922 R N -1.247 119.348 120.500 0.158 0.000 2.276 922 R HA 0.112 4.661 4.340 0.348 0.000 0.196 922 R C 0.084 176.371 176.300 -0.023 0.000 0.961 922 R CA 0.022 56.071 56.100 -0.084 0.000 1.024 922 R CB -0.501 29.822 30.300 0.038 0.000 0.940 922 R HN 0.085 nan 8.270 nan 0.000 0.480 923 L N 2.303 123.544 121.223 0.030 0.000 2.281 923 L HA 0.277 4.826 4.340 0.348 0.000 0.285 923 L C -0.446 176.466 176.870 0.070 0.000 1.074 923 L CA -0.645 54.215 54.840 0.034 0.000 0.817 923 L CB 1.805 43.817 42.059 -0.079 0.000 1.168 923 L HN -0.144 nan 8.230 nan 0.000 0.434 924 V N 3.182 123.182 119.914 0.143 0.000 2.495 924 V HA 0.596 4.924 4.120 0.348 0.000 0.298 924 V C -0.333 175.844 176.094 0.139 0.000 1.031 924 V CA -0.540 61.824 62.300 0.107 0.000 0.871 924 V CB 1.740 33.542 31.823 -0.036 0.000 0.988 924 V HN 0.892 nan 8.190 nan 0.000 0.432 925 C N 3.167 122.588 119.300 0.202 0.000 2.889 925 C HA 0.641 5.310 4.460 0.348 0.000 0.307 925 C C 0.161 175.300 174.990 0.248 0.000 1.251 925 C CA -1.095 58.027 59.018 0.173 0.000 1.593 925 C CB 1.601 29.397 27.740 0.094 0.000 2.104 925 C HN 0.584 nan 8.230 nan 0.000 0.476 926 V N 2.169 122.115 119.914 0.054 0.000 2.599 926 V HA 0.437 4.766 4.120 0.348 0.000 0.300 926 V C 0.615 176.852 176.094 0.239 0.000 1.034 926 V CA 1.008 63.332 62.300 0.040 0.000 1.115 926 V CB 0.312 31.869 31.823 -0.443 0.000 0.934 926 V HN 1.180 nan 8.190 nan 0.000 0.485 927 A N 4.345 127.337 122.820 0.287 0.000 2.606 927 A HA 0.860 5.389 4.320 0.348 0.000 0.293 927 A C -0.488 177.170 177.584 0.123 0.000 1.082 927 A CA -0.620 51.476 52.037 0.098 0.000 0.685 927 A CB 2.138 21.056 19.000 -0.137 0.000 1.284 927 A HN 0.655 nan 8.150 nan 0.000 0.408 928 T N 0.577 115.155 114.554 0.040 0.000 2.876 928 T HA 0.504 5.063 4.350 0.348 0.000 0.289 928 T C -0.502 174.177 174.700 -0.034 0.000 1.014 928 T CA -0.495 61.635 62.100 0.049 0.000 0.986 928 T CB 1.579 70.508 68.868 0.101 0.000 1.021 928 T HN 0.681 nan 8.240 nan 0.000 0.458 929 V N 3.040 122.927 119.914 -0.044 0.000 2.390 929 V HA 0.254 4.583 4.120 0.348 0.000 0.260 929 V C 1.349 177.397 176.094 -0.076 0.000 1.043 929 V CA 0.132 62.375 62.300 -0.096 0.000 1.047 929 V CB -0.195 31.588 31.823 -0.067 0.000 1.066 929 V HN 1.164 nan 8.190 nan 0.000 0.481 930 A N 5.790 128.541 122.820 -0.114 0.000 2.021 930 A HA 0.213 4.741 4.320 0.348 0.000 0.216 930 A C 1.091 178.610 177.584 -0.108 0.000 1.163 930 A CA 0.720 52.689 52.037 -0.114 0.000 0.676 930 A CB 0.221 19.130 19.000 -0.153 0.000 0.818 930 A HN 0.614 nan 8.150 nan 0.000 0.453 931 R N -1.493 118.937 120.500 -0.118 0.000 2.604 931 R HA 0.445 4.993 4.340 0.348 0.000 0.270 931 R C -2.094 174.199 176.300 -0.012 0.000 1.052 931 R CA -0.347 55.723 56.100 -0.049 0.000 0.902 931 R CB 1.855 32.135 30.300 -0.034 0.000 1.233 931 R HN 0.138 nan 8.270 nan 0.000 0.455 932 V N 3.345 123.281 119.914 0.037 0.000 2.409 932 V HA 0.402 4.731 4.120 0.348 0.000 0.290 932 V C -1.061 175.096 176.094 0.105 0.000 1.017 932 V CA -0.431 61.908 62.300 0.065 0.000 0.841 932 V CB 1.674 33.548 31.823 0.085 0.000 1.003 932 V HN 0.457 nan 8.190 nan 0.000 0.426 933 V N 8.461 128.457 119.914 0.137 0.000 2.240 933 V HA 0.680 5.008 4.120 0.348 0.000 0.265 933 V C 1.362 177.540 176.094 0.139 0.000 1.073 933 V CA 0.698 63.055 62.300 0.096 0.000 0.857 933 V CB -0.261 31.583 31.823 0.036 0.000 1.114 933 V HN 1.393 nan 8.190 nan 0.000 0.469 934 G N 4.285 113.171 108.800 0.144 0.000 3.729 934 G HA2 -0.384 3.785 3.960 0.348 0.000 0.327 934 G HA3 -0.384 3.785 3.960 0.348 0.000 0.327 934 G C 1.220 176.294 174.900 0.290 0.000 1.293 934 G CA 1.011 46.217 45.100 0.177 0.000 1.011 934 G HN 0.547 nan 8.290 nan 0.000 0.673 935 R N -0.132 120.519 120.500 0.253 0.000 2.265 935 R HA 0.399 4.948 4.340 0.348 0.000 0.194 935 R C 0.638 177.025 176.300 0.145 0.000 0.931 935 R CA 0.095 56.346 56.100 0.251 0.000 1.032 935 R CB -0.074 30.349 30.300 0.205 0.000 0.980 935 R HN 0.408 nan 8.270 nan 0.000 0.497 936 L N 1.514 122.842 121.223 0.174 0.000 2.325 936 L HA 0.446 4.994 4.340 0.348 0.000 0.279 936 L C -1.147 175.809 176.870 0.144 0.000 1.054 936 L CA -0.367 54.584 54.840 0.184 0.000 0.804 936 L CB 1.527 43.743 42.059 0.263 0.000 1.200 936 L HN -0.100 nan 8.230 nan 0.000 0.436 937 L N 4.130 125.419 121.223 0.110 0.000 2.362 937 L HA 0.546 5.095 4.340 0.348 0.000 0.271 937 L C -0.433 176.455 176.870 0.030 0.000 1.002 937 L CA -0.813 54.013 54.840 -0.023 0.000 0.818 937 L CB 1.699 43.572 42.059 -0.310 0.000 1.298 937 L HN 0.542 nan 8.230 nan 0.000 0.420 938 K N 2.758 123.022 120.400 -0.228 0.000 2.263 938 K HA 0.471 5.000 4.320 0.348 0.000 0.272 938 K C -1.090 175.269 176.600 -0.402 0.000 1.033 938 K CA -0.419 55.480 56.287 -0.647 0.000 0.884 938 K CB 1.774 33.632 32.500 -1.070 0.000 1.107 938 K HN 0.453 nan 8.250 nan 0.000 0.460 939 V N 5.075 124.759 119.914 -0.383 0.000 2.435 939 V HA 0.330 4.659 4.120 0.348 0.000 0.290 939 V C -1.036 174.839 176.094 -0.365 0.000 1.030 939 V CA -0.496 61.596 62.300 -0.347 0.000 0.881 939 V CB 1.289 32.886 31.823 -0.376 0.000 0.983 939 V HN 0.888 nan 8.190 nan 0.000 0.445 940 H N 6.138 124.996 119.070 -0.354 0.000 2.466 940 H HA 0.410 5.174 4.556 0.347 0.000 0.338 940 H C -1.386 173.808 175.328 -0.223 0.000 1.091 940 H CA -0.703 55.197 56.048 -0.246 0.000 1.207 940 H CB 1.431 31.126 29.762 -0.111 0.000 1.466 940 H HN 0.697 nan 8.280 nan 0.000 0.493 941 F N 3.547 123.201 119.950 -0.494 0.000 2.438 941 F HA 0.027 4.762 4.527 0.347 0.000 0.360 941 F C 0.560 176.164 175.800 -0.327 0.000 1.118 941 F CA -0.548 57.290 58.000 -0.271 0.000 1.164 941 F CB 0.274 39.187 39.000 -0.146 0.000 1.131 941 F HN 0.534 nan 8.300 nan 0.000 0.527 942 D N 2.728 123.164 120.400 0.059 0.000 2.581 942 D HA 0.249 5.097 4.640 0.348 0.000 0.238 942 D C 1.092 177.396 176.300 0.005 0.000 1.145 942 D CA 1.657 55.708 54.000 0.084 0.000 0.866 942 D CB 0.471 41.321 40.800 0.082 0.000 1.151 942 D HN 0.845 nan 8.370 nan 0.000 0.500 943 G N 1.102 109.920 108.800 0.029 0.000 2.179 943 G HA2 -0.278 3.890 3.960 0.348 0.000 0.260 943 G HA3 -0.278 3.890 3.960 0.348 0.000 0.260 943 G C -0.117 174.601 174.900 -0.304 0.000 0.977 943 G CA -0.278 44.737 45.100 -0.141 0.000 0.641 943 G HN 0.462 nan 8.290 nan 0.000 0.533 944 W N 0.727 121.976 121.300 -0.085 0.000 2.485 944 W HA 0.638 5.508 4.660 0.350 0.000 0.364 944 W C 1.312 177.892 176.519 0.101 0.000 1.171 944 W CA -0.117 57.159 57.345 -0.116 0.000 1.304 944 W CB 0.593 29.875 29.460 -0.296 0.000 1.335 944 W HN 0.334 nan 8.180 nan 0.000 0.643 945 T N -2.028 112.804 114.554 0.463 0.000 2.726 945 T HA 0.019 4.578 4.350 0.348 0.000 0.294 945 T C 0.559 175.542 174.700 0.472 0.000 1.013 945 T CA -0.129 62.224 62.100 0.422 0.000 0.996 945 T CB 0.580 69.664 68.868 0.360 0.000 1.016 945 T HN 0.353 nan 8.240 nan 0.000 0.529 946 D N 0.001 120.594 120.400 0.322 0.000 2.269 946 D HA -0.067 4.782 4.640 0.348 0.000 0.208 946 D C 2.111 178.523 176.300 0.187 0.000 0.963 946 D CA 0.909 55.062 54.000 0.255 0.000 0.864 946 D CB -0.173 40.692 40.800 0.108 0.000 0.936 946 D HN 0.907 nan 8.370 nan 0.000 0.505 947 E N -0.203 120.092 120.200 0.159 0.000 2.409 947 E HA -0.194 4.364 4.350 0.348 0.000 0.198 947 E C 0.870 177.410 176.600 -0.100 0.000 1.024 947 E CA 0.693 57.096 56.400 0.006 0.000 0.861 947 E CB -0.363 29.297 29.700 -0.066 0.000 0.788 947 E HN 0.379 nan 8.360 nan 0.000 0.521 948 Y N 1.631 121.979 120.300 0.079 0.000 2.466 948 Y HA 0.127 4.887 4.550 0.349 0.000 0.272 948 Y C 0.408 176.394 175.900 0.142 0.000 1.169 948 Y CA -0.280 57.855 58.100 0.058 0.000 1.285 948 Y CB 0.171 38.609 38.460 -0.037 0.000 1.078 948 Y HN -0.072 nan 8.280 nan 0.000 0.523 949 D N 1.285 121.792 120.400 0.178 0.000 2.419 949 D HA 0.023 4.872 4.640 0.348 0.000 0.236 949 D C -0.165 176.092 176.300 -0.071 0.000 1.165 949 D CA 0.596 54.597 54.000 0.002 0.000 0.882 949 D CB 0.505 41.249 40.800 -0.092 0.000 1.201 949 D HN 0.287 nan 8.370 nan 0.000 0.443 950 Q N 0.701 120.385 119.800 -0.192 0.000 2.321 950 Q HA 0.288 4.836 4.340 0.348 0.000 0.270 950 Q C -0.864 175.018 176.000 -0.197 0.000 1.032 950 Q CA -0.719 55.010 55.803 -0.123 0.000 0.784 950 Q CB 1.679 30.391 28.738 -0.043 0.000 1.264 950 Q HN 0.412 nan 8.270 nan 0.000 0.448 951 W N 3.420 124.713 121.300 -0.011 0.000 2.388 951 W HA 0.310 5.179 4.660 0.348 0.000 0.308 951 W C -0.734 175.778 176.519 -0.011 0.000 1.263 951 W CA -0.299 57.043 57.345 -0.005 0.000 1.286 951 W CB 0.500 29.986 29.460 0.044 0.000 1.294 951 W HN 0.276 nan 8.180 nan 0.000 0.493 952 L N 3.159 124.485 121.223 0.173 0.000 2.388 952 L HA 0.282 4.831 4.340 0.348 0.000 0.264 952 L C -0.220 176.665 176.870 0.024 0.000 0.998 952 L CA -1.268 53.603 54.840 0.052 0.000 0.817 952 L CB 1.620 43.634 42.059 -0.075 0.000 1.338 952 L HN 0.273 nan 8.230 nan 0.000 0.414 953 D N -0.010 120.394 120.400 0.006 0.000 2.399 953 D HA 0.055 4.903 4.640 0.348 0.000 0.241 953 D C 1.326 177.552 176.300 -0.122 0.000 1.133 953 D CA -0.004 53.987 54.000 -0.015 0.000 0.890 953 D CB 1.108 41.912 40.800 0.007 0.000 1.201 953 D HN 0.716 nan 8.370 nan 0.000 0.432 954 C N 1.852 121.070 119.300 -0.137 0.000 2.422 954 C HA 0.008 4.677 4.460 0.348 0.000 0.286 954 C C 1.298 176.257 174.990 -0.052 0.000 1.412 954 C CA 0.196 59.074 59.018 -0.234 0.000 1.786 954 C CB -0.931 26.673 27.740 -0.228 0.000 1.835 954 C HN 0.642 nan 8.230 nan 0.000 0.533 955 E N 1.145 121.333 120.200 -0.020 0.000 2.499 955 E HA 0.147 4.706 4.350 0.348 0.000 0.199 955 E C 0.508 177.048 176.600 -0.101 0.000 1.016 955 E CA -0.239 56.162 56.400 0.001 0.000 0.933 955 E CB 0.423 30.149 29.700 0.043 0.000 1.050 955 E HN 0.556 nan 8.360 nan 0.000 0.462 956 S N 0.468 116.077 115.700 -0.153 0.000 2.558 956 S HA 0.064 4.742 4.470 0.348 0.000 0.288 956 S C 0.997 175.294 174.600 -0.506 0.000 1.318 956 S CA 0.156 58.213 58.200 -0.238 0.000 1.056 956 S CB 0.939 64.022 63.200 -0.194 0.000 0.853 956 S HN 0.335 nan 8.310 nan 0.000 0.505 957 A N 3.541 125.964 122.820 -0.661 0.000 2.302 957 A HA 0.205 4.734 4.320 0.348 0.000 0.219 957 A C 1.040 178.079 177.584 -0.909 0.000 1.243 957 A CA 0.015 51.271 52.037 -1.301 0.000 0.856 957 A CB -0.097 18.242 19.000 -1.102 0.000 0.893 957 A HN 0.847 nan 8.150 nan 0.000 0.491 958 D N 0.130 120.200 120.400 -0.550 0.000 2.369 958 D HA 0.183 5.032 4.640 0.348 0.000 0.211 958 D C 0.384 176.406 176.300 -0.463 0.000 1.077 958 D CA 0.274 54.081 54.000 -0.321 0.000 0.842 958 D CB 0.378 41.127 40.800 -0.085 0.000 0.947 958 D HN 0.705 nan 8.370 nan 0.000 0.509 959 I N -2.342 117.822 120.570 -0.677 0.000 2.530 959 I HA 0.558 4.937 4.170 0.348 0.000 0.297 959 I C -1.291 174.471 176.117 -0.592 0.000 1.011 959 I CA -0.966 60.112 61.300 -0.371 0.000 1.107 959 I CB 1.668 39.650 38.000 -0.029 0.000 1.285 959 I HN -0.322 nan 8.210 nan 0.000 0.436 960 Y N 2.918 123.087 120.300 -0.218 0.000 2.562 960 Y HA 0.577 5.335 4.550 0.348 0.000 0.345 960 Y C -2.695 172.554 175.900 -1.084 0.000 1.045 960 Y CA -2.596 54.999 58.100 -0.841 0.000 1.028 960 Y CB 1.976 39.941 38.460 -0.825 0.000 1.297 960 Y HN 0.399 nan 8.280 nan 0.000 0.463 961 P HA 0.054 nan 4.420 nan 0.000 0.271 961 P C -0.549 176.578 177.300 -0.288 0.000 1.218 961 P CA -0.346 62.216 63.100 -0.898 0.000 0.780 961 P CB 0.602 31.612 31.700 -1.150 0.000 0.901 962 V N 0.695 120.436 119.914 -0.288 0.000 2.557 962 V HA 0.384 4.712 4.120 0.348 0.000 0.301 962 V C 1.245 177.314 176.094 -0.042 0.000 1.026 962 V CA 1.039 63.148 62.300 -0.319 0.000 1.137 962 V CB -0.657 30.486 31.823 -1.135 0.000 0.917 962 V HN 0.986 nan 8.190 nan 0.000 0.484 963 G N 3.532 112.500 108.800 0.280 0.000 2.201 963 G HA2 -0.306 3.862 3.960 0.348 0.000 0.212 963 G HA3 -0.306 3.862 3.960 0.348 0.000 0.212 963 G C 0.351 175.496 174.900 0.408 0.000 0.994 963 G CA 0.656 45.982 45.100 0.376 0.000 0.644 963 G HN 1.390 nan 8.290 nan 0.000 0.508 964 W N 0.889 122.372 121.300 0.305 0.000 2.355 964 W HA -0.059 4.810 4.660 0.348 0.000 0.309 964 W C 2.530 179.052 176.519 0.006 0.000 1.206 964 W CA 2.685 60.123 57.345 0.155 0.000 1.284 964 W CB -0.692 28.833 29.460 0.108 0.000 1.145 964 W HN 0.342 nan 8.180 nan 0.000 0.502 965 C N -0.702 118.688 119.300 0.151 0.000 2.393 965 C HA -0.260 4.409 4.460 0.348 0.000 0.276 965 C C 2.958 177.848 174.990 -0.166 0.000 1.215 965 C CA 1.650 60.627 59.018 -0.069 0.000 1.743 965 C CB -1.596 26.254 27.740 0.182 0.000 2.044 965 C HN 0.352 nan 8.230 nan 0.000 0.464 966 V N 0.654 120.547 119.914 -0.035 0.000 2.407 966 V HA -0.163 4.166 4.120 0.348 0.000 0.248 966 V C 2.067 178.061 176.094 -0.167 0.000 1.055 966 V CA 2.010 64.271 62.300 -0.064 0.000 1.049 966 V CB -0.649 31.186 31.823 0.020 0.000 0.662 966 V HN 0.639 nan 8.190 nan 0.000 0.455 967 L N -0.290 120.779 121.223 -0.257 0.000 1.943 967 L HA -0.134 4.415 4.340 0.348 0.000 0.215 967 L C 2.509 179.143 176.870 -0.393 0.000 1.074 967 L CA 2.599 57.228 54.840 -0.351 0.000 0.759 967 L CB -0.459 41.275 42.059 -0.543 0.000 0.888 967 L HN 0.252 nan 8.230 nan 0.000 0.433 968 V N 0.500 120.032 119.914 -0.637 0.000 2.913 968 V HA -0.168 4.161 4.120 0.348 0.000 0.260 968 V C 0.743 176.589 176.094 -0.412 0.000 1.098 968 V CA 1.216 63.122 62.300 -0.657 0.000 1.121 968 V CB -0.859 30.146 31.823 -1.363 0.000 0.714 968 V HN 0.853 nan 8.190 nan 0.000 0.487 969 N N 0.711 119.212 118.700 -0.331 0.000 2.791 969 N HA -0.206 4.743 4.740 0.348 0.000 0.250 969 N C -0.486 174.926 175.510 -0.164 0.000 1.082 969 N CA 0.633 53.565 53.050 -0.197 0.000 0.680 969 N CB -1.622 36.775 38.487 -0.151 0.000 0.918 969 N HN 0.712 nan 8.380 nan 0.000 0.555 970 H N 0.707 119.606 119.070 -0.285 0.000 2.637 970 H HA 0.333 5.098 4.556 0.348 0.000 0.363 970 H C -0.410 174.836 175.328 -0.137 0.000 1.131 970 H CA -0.600 55.307 56.048 -0.234 0.000 1.183 970 H CB 1.275 30.857 29.762 -0.299 0.000 1.637 970 H HN 0.255 nan 8.280 nan 0.000 0.531 971 K N 3.878 124.142 120.400 -0.226 0.000 2.451 971 K HA 0.046 4.575 4.320 0.348 0.000 0.280 971 K C -0.723 175.969 176.600 0.154 0.000 1.020 971 K CA -0.373 55.875 56.287 -0.064 0.000 1.008 971 K CB 0.231 32.634 32.500 -0.162 0.000 0.917 971 K HN 0.325 nan 8.250 nan 0.000 0.478 972 L N 4.750 126.045 121.223 0.119 0.000 2.282 972 L HA 0.266 4.815 4.340 0.348 0.000 0.288 972 L C -0.772 176.138 176.870 0.066 0.000 1.033 972 L CA -0.092 54.829 54.840 0.135 0.000 0.807 972 L CB 1.384 43.527 42.059 0.140 0.000 1.209 972 L HN 0.556 nan 8.230 nan 0.000 0.423 973 E N 3.925 124.139 120.200 0.024 0.000 2.229 973 E HA 0.439 4.998 4.350 0.348 0.000 0.283 973 E C 0.031 176.500 176.600 -0.217 0.000 1.030 973 E CA -0.147 56.229 56.400 -0.040 0.000 0.836 973 E CB 1.384 31.075 29.700 -0.015 0.000 1.068 973 E HN 0.836 nan 8.360 nan 0.000 0.401 974 G N 2.939 111.526 108.800 -0.356 0.000 2.557 974 G HA2 0.452 4.620 3.960 0.348 0.000 0.302 974 G HA3 0.452 4.620 3.960 0.348 0.000 0.302 974 G C -2.334 172.302 174.900 -0.440 0.000 1.311 974 G CA -1.263 43.310 45.100 -0.879 0.000 1.030 974 G HN 0.297 nan 8.290 nan 0.000 0.509 975 P HA 0.155 nan 4.420 nan 0.000 0.265 975 P C -2.409 174.666 177.300 -0.375 0.000 1.187 975 P CA -0.631 62.256 63.100 -0.354 0.000 0.766 975 P CB 0.186 31.723 31.700 -0.272 0.000 0.820 976 P HA 0.226 nan 4.420 nan 0.000 0.275 976 P C -1.677 175.397 177.300 -0.375 0.000 1.228 976 P CA -0.271 62.506 63.100 -0.540 0.000 0.786 976 P CB 1.826 32.903 31.700 -1.038 0.000 0.927 977 R N 0.000 120.356 120.500 -0.239 0.000 2.786 977 R HA 0.000 4.549 4.340 0.348 0.000 0.208 977 R CA 0.000 55.999 56.100 -0.168 0.000 0.921 977 R CB 0.000 30.230 30.300 -0.117 0.000 0.687 977 R HN 0.000 nan 8.270 nan 0.000 0.535