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 1d2p_1_A DATA FIRST_RESID 535 DATA SEQUENCE ETTSSIGEKV WDDKDNQDGK RPEKVSVNLL ANGEKVKTLD VTSETNWKYE DATA SEQUENCE FKDLPKYDEG KKIEYTVTED HVKDYTTDIN GTTITNKYTP GETSATVTKN DATA SEQUENCE WDDNNNQDGK RPTEIKVELY QDGKATGKTA ILNESNNWTH TWTGLDEKAK DATA SEQUENCE GQQVKYTVEE LTKVKGYTTH VDNNDMGNLI TTNKYTPETT SSIGEKVWDD DATA SEQUENCE KDNQDGKRPE KVSVNLLANG EKVKTLDVTS ETNWKYEFKD LPKYDEGKKI DATA SEQUENCE EYTVTEDHVK DYTTDINGTT ITNKYTPGET SATVTKNWDD NNNQDGKRPT DATA SEQUENCE EIKVELYQDG KATGKTAILN ESNNWTHTWT GLDEKAKGQQ VKYTVEELTK DATA SEQUENCE VKGYTTHVDN NDMGNLITTN KYT 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 535 E HA 0.000 nan 4.350 nan 0.000 0.291 535 E C 0.000 176.686 176.600 0.143 0.000 1.382 535 E CA 0.000 56.499 56.400 0.165 0.000 0.976 535 E CB 0.000 29.869 29.700 0.281 0.000 0.812 536 T N 0.265 114.873 114.554 0.091 0.000 2.937 536 T HA 0.932 5.279 4.350 -0.003 0.000 0.283 536 T C -0.008 174.719 174.700 0.045 0.000 1.012 536 T CA -0.407 61.734 62.100 0.069 0.000 0.997 536 T CB 1.797 70.699 68.868 0.057 0.000 1.136 536 T HN 0.260 nan 8.240 nan 0.000 0.551 537 T N 0.274 114.848 114.554 0.034 0.000 2.841 537 T HA 0.674 5.022 4.350 -0.003 0.000 0.296 537 T C -0.872 173.822 174.700 -0.009 0.000 1.166 537 T CA -0.830 61.279 62.100 0.014 0.000 1.007 537 T CB 1.785 70.668 68.868 0.025 0.000 1.253 537 T HN 0.662 nan 8.240 nan 0.000 0.511 538 S N 0.665 116.357 115.700 -0.014 0.000 2.521 538 S HA 0.698 5.166 4.470 -0.003 0.000 0.295 538 S C -1.007 173.582 174.600 -0.019 0.000 1.098 538 S CA -0.555 57.636 58.200 -0.014 0.000 0.999 538 S CB 1.482 64.676 63.200 -0.009 0.000 1.034 538 S HN 0.637 nan 8.310 nan 0.000 0.483 539 S N 3.910 119.615 115.700 0.009 0.000 2.669 539 S HA 0.638 5.106 4.470 -0.003 0.000 0.315 539 S C -0.552 174.087 174.600 0.065 0.000 1.106 539 S CA -0.728 57.494 58.200 0.038 0.000 1.107 539 S CB -0.141 63.064 63.200 0.007 0.000 0.990 539 S HN 0.691 nan 8.310 nan 0.000 0.471 540 I N 2.731 123.261 120.570 -0.067 0.000 2.740 540 I HA 1.029 5.197 4.170 -0.003 0.000 0.303 540 I C -0.025 175.849 176.117 -0.406 0.000 1.044 540 I CA -0.466 60.676 61.300 -0.262 0.000 1.064 540 I CB 1.893 39.773 38.000 -0.200 0.000 1.249 540 I HN 0.697 nan 8.210 nan 0.000 0.433 541 G N 4.180 112.454 108.800 -0.876 0.000 2.561 541 G HA2 0.557 4.515 3.960 -0.003 0.000 0.310 541 G HA3 0.557 4.515 3.960 -0.003 0.000 0.310 541 G C -2.027 172.501 174.900 -0.619 0.000 1.292 541 G CA -0.553 44.146 45.100 -0.668 0.000 0.811 541 G HN 0.928 nan 8.290 nan 0.000 0.482 542 E N -1.117 119.039 120.200 -0.074 0.000 2.433 542 E HA 0.671 5.019 4.350 -0.003 0.000 0.278 542 E C -1.402 175.322 176.600 0.208 0.000 0.976 542 E CA -1.170 55.303 56.400 0.122 0.000 0.793 542 E CB 2.394 32.120 29.700 0.044 0.000 1.311 542 E HN 0.352 nan 8.360 nan 0.000 0.460 543 K N 1.258 121.751 120.400 0.156 0.000 2.235 543 K HA 0.427 4.745 4.320 -0.003 0.000 0.266 543 K C -1.484 174.952 176.600 -0.273 0.000 0.980 543 K CA -0.898 55.330 56.287 -0.099 0.000 0.849 543 K CB 1.744 34.177 32.500 -0.111 0.000 1.098 543 K HN 0.517 nan 8.250 nan 0.000 0.445 544 V N 4.588 124.275 119.914 -0.379 0.000 2.495 544 V HA 0.691 4.809 4.120 -0.003 0.000 0.298 544 V C -1.574 174.229 176.094 -0.485 0.000 1.031 544 V CA -0.701 61.403 62.300 -0.325 0.000 0.871 544 V CB 0.807 32.559 31.823 -0.118 0.000 0.988 544 V HN 0.778 nan 8.190 nan 0.000 0.432 545 W N 3.760 124.940 121.300 -0.201 0.000 2.390 545 W HA 0.591 5.250 4.660 -0.003 0.000 0.312 545 W C -0.105 176.391 176.519 -0.038 0.000 1.123 545 W CA -0.225 57.022 57.345 -0.163 0.000 1.202 545 W CB 1.276 30.573 29.460 -0.271 0.000 1.251 545 W HN 0.684 nan 8.180 nan 0.000 0.511 546 D N 3.157 123.725 120.400 0.280 0.000 2.456 546 D HA 0.098 4.736 4.640 -0.003 0.000 0.287 546 D C -0.503 175.948 176.300 0.251 0.000 1.186 546 D CA -0.331 53.787 54.000 0.196 0.000 0.916 546 D CB -0.049 40.826 40.800 0.126 0.000 1.029 546 D HN 0.437 nan 8.370 nan 0.000 0.498 547 D N 1.460 121.995 120.400 0.225 0.000 2.785 547 D HA 0.060 4.698 4.640 -0.003 0.000 0.324 547 D C -0.194 176.150 176.300 0.073 0.000 1.523 547 D CA -0.455 53.651 54.000 0.177 0.000 0.789 547 D CB 0.120 41.038 40.800 0.197 0.000 1.171 547 D HN 0.011 nan 8.370 nan 0.000 0.447 548 K N 0.953 121.396 120.400 0.072 0.000 3.096 548 K HA -0.235 4.083 4.320 -0.003 0.000 0.266 548 K C -0.441 176.166 176.600 0.013 0.000 1.043 548 K CA 1.024 57.335 56.287 0.039 0.000 0.758 548 K CB -2.323 30.198 32.500 0.035 0.000 1.260 548 K HN 0.455 nan 8.250 nan 0.000 0.481 549 D N -0.250 120.159 120.400 0.015 0.000 2.907 549 D HA -0.183 4.455 4.640 -0.003 0.000 0.226 549 D C 0.034 176.297 176.300 -0.061 0.000 1.141 549 D CA 1.461 55.454 54.000 -0.012 0.000 0.779 549 D CB -0.930 39.869 40.800 -0.002 0.000 1.095 549 D HN 0.629 nan 8.370 nan 0.000 0.430 550 N N -0.774 117.868 118.700 -0.096 0.000 2.754 550 N HA -0.253 4.485 4.740 -0.003 0.000 0.248 550 N C 0.974 176.398 175.510 -0.142 0.000 1.093 550 N CA 1.452 54.399 53.050 -0.171 0.000 0.699 550 N CB -0.777 37.584 38.487 -0.211 0.000 1.016 550 N HN 0.613 nan 8.380 nan 0.000 0.552 551 Q N -0.548 119.191 119.800 -0.101 0.000 2.077 551 Q HA -0.183 4.155 4.340 -0.003 0.000 0.206 551 Q C 0.399 176.345 176.000 -0.090 0.000 0.989 551 Q CA 2.158 57.919 55.803 -0.070 0.000 0.853 551 Q CB -0.140 28.579 28.738 -0.032 0.000 0.907 551 Q HN 0.595 nan 8.270 nan 0.000 0.418 552 D N -1.061 119.252 120.400 -0.145 0.000 2.349 552 D HA 0.093 4.731 4.640 -0.003 0.000 0.224 552 D C 0.351 176.547 176.300 -0.173 0.000 1.029 552 D CA 0.610 54.525 54.000 -0.141 0.000 0.879 552 D CB 0.074 40.784 40.800 -0.150 0.000 0.906 552 D HN 0.406 nan 8.370 nan 0.000 0.528 553 G N 1.497 110.184 108.800 -0.187 0.000 2.395 553 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.300 553 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.300 553 G C 0.953 175.750 174.900 -0.173 0.000 0.998 553 G CA 0.216 45.218 45.100 -0.162 0.000 1.046 553 G HN 0.165 nan 8.290 nan 0.000 0.513 554 K N -0.673 119.568 120.400 -0.265 0.000 2.438 554 K HA 0.129 4.447 4.320 -0.003 0.000 0.205 554 K C 1.174 177.705 176.600 -0.114 0.000 1.033 554 K CA -0.423 55.752 56.287 -0.187 0.000 1.089 554 K CB 0.515 32.871 32.500 -0.240 0.000 0.857 554 K HN 0.595 nan 8.250 nan 0.000 0.522 555 R N 3.106 123.463 120.500 -0.238 0.000 2.401 555 R HA 0.102 4.440 4.340 -0.003 0.000 0.299 555 R C -2.048 174.047 176.300 -0.342 0.000 1.064 555 R CA -0.918 54.913 56.100 -0.449 0.000 1.000 555 R CB 0.427 30.228 30.300 -0.832 0.000 0.973 555 R HN -0.089 nan 8.270 nan 0.000 0.438 556 P HA 0.070 nan 4.420 nan 0.000 0.273 556 P C -0.619 176.693 177.300 0.021 0.000 1.250 556 P CA -0.162 62.895 63.100 -0.071 0.000 0.793 556 P CB 0.701 32.408 31.700 0.012 0.000 1.011 557 E N -0.070 120.186 120.200 0.095 0.000 2.285 557 E HA -0.037 4.311 4.350 -0.003 0.000 0.194 557 E C 0.880 177.652 176.600 0.286 0.000 0.997 557 E CA 0.982 57.477 56.400 0.158 0.000 0.845 557 E CB -0.258 29.476 29.700 0.057 0.000 0.782 557 E HN 0.411 nan 8.360 nan 0.000 0.491 558 K N -0.109 120.472 120.400 0.303 0.000 2.571 558 K HA 0.489 4.807 4.320 -0.003 0.000 0.289 558 K C -1.064 175.732 176.600 0.327 0.000 1.028 558 K CA -0.792 55.711 56.287 0.359 0.000 0.895 558 K CB 1.204 33.782 32.500 0.130 0.000 1.534 558 K HN 0.003 nan 8.250 nan 0.000 0.421 559 V N -2.254 117.835 119.914 0.292 0.000 3.040 559 V HA 0.728 4.846 4.120 -0.003 0.000 0.312 559 V C -0.826 175.309 176.094 0.069 0.000 1.115 559 V CA -0.727 61.661 62.300 0.146 0.000 0.998 559 V CB 1.905 33.772 31.823 0.073 0.000 1.042 559 V HN 0.720 nan 8.190 nan 0.000 0.433 560 S N 1.979 117.696 115.700 0.028 0.000 2.498 560 S HA 0.644 5.112 4.470 -0.003 0.000 0.324 560 S C -0.253 174.336 174.600 -0.018 0.000 1.071 560 S CA -0.439 57.768 58.200 0.012 0.000 1.113 560 S CB 1.026 64.246 63.200 0.033 0.000 0.976 560 S HN 1.477 nan 8.310 nan 0.000 0.462 561 V N 2.003 121.882 119.914 -0.058 0.000 2.481 561 V HA 0.611 4.729 4.120 -0.003 0.000 0.286 561 V C -0.358 175.768 176.094 0.053 0.000 1.042 561 V CA -0.778 61.470 62.300 -0.085 0.000 0.928 561 V CB 1.151 32.774 31.823 -0.333 0.000 0.986 561 V HN 0.686 nan 8.190 nan 0.000 0.462 562 N N 3.716 122.431 118.700 0.024 0.000 2.443 562 N HA 0.545 5.283 4.740 -0.003 0.000 0.295 562 N C -1.094 174.365 175.510 -0.085 0.000 1.076 562 N CA -0.421 52.639 53.050 0.018 0.000 0.919 562 N CB 2.506 40.998 38.487 0.008 0.000 1.176 562 N HN 0.746 nan 8.380 nan 0.000 0.487 563 L N 2.494 123.574 121.223 -0.237 0.000 2.287 563 L HA 0.460 4.798 4.340 -0.003 0.000 0.287 563 L C -1.421 175.357 176.870 -0.153 0.000 1.022 563 L CA -0.530 54.048 54.840 -0.436 0.000 0.814 563 L CB 0.720 42.147 42.059 -1.052 0.000 1.217 563 L HN 0.305 nan 8.230 nan 0.000 0.420 564 L N 5.233 126.435 121.223 -0.035 0.000 2.322 564 L HA 0.759 5.097 4.340 -0.003 0.000 0.281 564 L C -0.007 176.940 176.870 0.127 0.000 1.014 564 L CA -0.474 54.388 54.840 0.036 0.000 0.815 564 L CB 1.586 43.661 42.059 0.026 0.000 1.247 564 L HN 0.736 nan 8.230 nan 0.000 0.421 565 A N 2.744 125.611 122.820 0.078 0.000 2.273 565 A HA 0.533 4.851 4.320 -0.003 0.000 0.320 565 A C 0.366 177.892 177.584 -0.097 0.000 1.358 565 A CA -0.401 51.597 52.037 -0.064 0.000 0.910 565 A CB -0.614 18.380 19.000 -0.010 0.000 1.159 565 A HN 0.923 nan 8.150 nan 0.000 0.526 566 N N 1.574 120.202 118.700 -0.121 0.000 2.735 566 N HA -0.227 4.511 4.740 -0.003 0.000 0.248 566 N C 0.869 176.366 175.510 -0.022 0.000 1.083 566 N CA 1.288 54.306 53.050 -0.054 0.000 0.703 566 N CB -0.872 37.579 38.487 -0.061 0.000 1.005 566 N HN 1.920 nan 8.380 nan 0.000 0.550 567 G N -0.456 108.341 108.800 -0.004 0.000 2.157 567 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.248 567 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.248 567 G C -0.250 174.642 174.900 -0.014 0.000 0.979 567 G CA 0.462 45.555 45.100 -0.012 0.000 0.650 567 G HN 0.631 nan 8.290 nan 0.000 0.529 568 E N 0.318 120.516 120.200 -0.002 0.000 2.176 568 E HA 0.513 4.860 4.350 -0.003 0.000 0.267 568 E C 0.178 176.789 176.600 0.018 0.000 0.893 568 E CA -0.938 55.466 56.400 0.007 0.000 0.761 568 E CB 0.690 30.395 29.700 0.009 0.000 1.133 568 E HN 0.194 nan 8.360 nan 0.000 0.409 569 K N 3.621 124.031 120.400 0.018 0.000 2.412 569 K HA 0.062 4.380 4.320 -0.003 0.000 0.284 569 K C 0.496 177.108 176.600 0.021 0.000 1.046 569 K CA 0.131 56.428 56.287 0.016 0.000 0.999 569 K CB 0.486 33.000 32.500 0.022 0.000 0.941 569 K HN 0.468 nan 8.250 nan 0.000 0.474 570 V N 0.611 120.533 119.914 0.013 0.000 3.451 570 V HA 0.379 4.497 4.120 -0.003 0.000 0.288 570 V C -0.174 175.933 176.094 0.022 0.000 1.502 570 V CA -0.235 62.081 62.300 0.026 0.000 1.026 570 V CB -0.032 31.822 31.823 0.052 0.000 0.840 570 V HN 0.705 nan 8.190 nan 0.000 0.437 571 K N -0.244 120.158 120.400 0.004 0.000 2.600 571 K HA 0.590 4.908 4.320 -0.003 0.000 0.262 571 K C -1.155 175.522 176.600 0.129 0.000 0.935 571 K CA -0.089 56.241 56.287 0.072 0.000 0.866 571 K CB 2.316 34.872 32.500 0.094 0.000 1.354 571 K HN 0.212 nan 8.250 nan 0.000 0.419 572 T N 2.414 117.076 114.554 0.180 0.000 2.942 572 T HA 0.740 5.088 4.350 -0.003 0.000 0.289 572 T C -1.637 173.181 174.700 0.196 0.000 1.044 572 T CA -0.634 61.572 62.100 0.178 0.000 1.023 572 T CB 1.206 70.131 68.868 0.094 0.000 1.123 572 T HN 0.376 nan 8.240 nan 0.000 0.512 573 L N 1.930 123.225 121.223 0.121 0.000 2.549 573 L HA 0.485 4.823 4.340 -0.003 0.000 0.259 573 L C -1.905 174.946 176.870 -0.033 0.000 0.934 573 L CA -0.583 54.255 54.840 -0.003 0.000 0.865 573 L CB 2.288 44.236 42.059 -0.185 0.000 1.352 573 L HN 0.471 nan 8.230 nan 0.000 0.410 574 D N 2.887 123.268 120.400 -0.032 0.000 2.249 574 D HA 0.557 5.195 4.640 -0.003 0.000 0.246 574 D C -0.606 175.677 176.300 -0.028 0.000 1.114 574 D CA 0.162 54.153 54.000 -0.015 0.000 0.854 574 D CB 1.970 42.766 40.800 -0.006 0.000 1.132 574 D HN 0.270 nan 8.370 nan 0.000 0.461 575 V N 2.090 122.013 119.914 0.015 0.000 2.513 575 V HA 0.690 4.808 4.120 -0.003 0.000 0.299 575 V C 0.672 176.758 176.094 -0.013 0.000 1.035 575 V CA -0.592 61.729 62.300 0.034 0.000 0.889 575 V CB 1.700 33.608 31.823 0.141 0.000 0.988 575 V HN 0.780 nan 8.190 nan 0.000 0.440 576 T N -0.663 113.698 114.554 -0.322 0.000 2.696 576 T HA 0.315 4.663 4.350 -0.003 0.000 0.291 576 T C 0.965 174.825 174.700 -1.399 0.000 1.095 576 T CA 0.178 61.782 62.100 -0.827 0.000 1.026 576 T CB 1.519 70.130 68.868 -0.427 0.000 1.390 576 T HN 0.745 nan 8.240 nan 0.000 0.513 577 S N -0.914 113.918 115.700 -1.447 0.000 2.555 577 S HA 0.001 4.469 4.470 -0.003 0.000 0.230 577 S C 1.386 175.686 174.600 -0.500 0.000 0.978 577 S CA 0.825 58.383 58.200 -1.069 0.000 0.934 577 S CB -0.786 62.145 63.200 -0.449 0.000 0.766 577 S HN 0.707 nan 8.310 nan 0.000 0.533 578 E N 1.293 121.248 120.200 -0.408 0.000 2.110 578 E HA -0.108 4.240 4.350 -0.003 0.000 0.193 578 E C 1.258 177.744 176.600 -0.189 0.000 0.988 578 E CA 1.603 57.864 56.400 -0.232 0.000 0.804 578 E CB -0.122 29.468 29.700 -0.184 0.000 0.745 578 E HN 0.865 nan 8.360 nan 0.000 0.458 579 T N -2.443 111.981 114.554 -0.216 0.000 3.243 579 T HA 0.208 4.556 4.350 -0.003 0.000 0.264 579 T C -0.092 174.548 174.700 -0.100 0.000 1.000 579 T CA -0.239 61.783 62.100 -0.129 0.000 0.901 579 T CB -0.480 68.332 68.868 -0.094 0.000 1.083 579 T HN 0.169 nan 8.240 nan 0.000 0.559 580 N N 1.215 119.826 118.700 -0.149 0.000 2.740 580 N HA -0.185 4.553 4.740 -0.003 0.000 0.248 580 N C -0.866 174.732 175.510 0.146 0.000 1.062 580 N CA 0.283 53.325 53.050 -0.013 0.000 0.704 580 N CB -1.710 36.808 38.487 0.051 0.000 0.968 580 N HN 0.736 nan 8.380 nan 0.000 0.547 581 W N -1.417 119.930 121.300 0.078 0.000 5.950 581 W HA -0.289 4.369 4.660 -0.003 0.000 0.383 581 W C 0.101 176.669 176.519 0.081 0.000 1.418 581 W CA 0.536 57.937 57.345 0.093 0.000 0.994 581 W CB -1.641 27.894 29.460 0.125 0.000 2.552 581 W HN 0.157 nan 8.180 nan 0.000 1.551 582 K N 0.317 120.823 120.400 0.176 0.000 2.221 582 K HA 0.754 5.072 4.320 -0.003 0.000 0.243 582 K C -0.412 176.258 176.600 0.117 0.000 0.968 582 K CA -1.133 55.216 56.287 0.103 0.000 0.846 582 K CB 2.270 34.772 32.500 0.003 0.000 1.141 582 K HN 0.037 nan 8.250 nan 0.000 0.434 583 Y N -1.974 118.296 120.300 -0.050 0.000 2.571 583 Y HA 0.576 5.124 4.550 -0.004 0.000 0.341 583 Y C -1.202 174.599 175.900 -0.165 0.000 1.076 583 Y CA -1.047 56.971 58.100 -0.138 0.000 1.029 583 Y CB 1.951 40.315 38.460 -0.161 0.000 1.308 583 Y HN 0.496 nan 8.280 nan 0.000 0.461 584 E N 2.144 122.231 120.200 -0.189 0.000 2.304 584 E HA 0.391 4.739 4.350 -0.003 0.000 0.277 584 E C -2.228 174.208 176.600 -0.273 0.000 0.898 584 E CA -0.752 55.526 56.400 -0.203 0.000 0.764 584 E CB 2.060 31.676 29.700 -0.140 0.000 1.216 584 E HN 0.631 nan 8.360 nan 0.000 0.419 585 F N 3.830 123.785 119.950 0.008 0.000 2.375 585 F HA 0.315 4.840 4.527 -0.004 0.000 0.361 585 F C 0.547 176.307 175.800 -0.066 0.000 1.117 585 F CA -0.634 57.352 58.000 -0.024 0.000 1.037 585 F CB 0.950 39.914 39.000 -0.059 0.000 1.192 585 F HN 0.140 nan 8.300 nan 0.000 0.452 586 K N 0.961 121.416 120.400 0.091 0.000 2.306 586 K HA 0.519 4.837 4.320 -0.003 0.000 0.236 586 K C -0.861 175.763 176.600 0.039 0.000 1.013 586 K CA -0.883 55.428 56.287 0.040 0.000 0.857 586 K CB 1.444 33.950 32.500 0.011 0.000 1.214 586 K HN 0.430 nan 8.250 nan 0.000 0.449 587 D N 0.381 120.796 120.400 0.026 0.000 2.739 587 D HA -0.134 4.504 4.640 -0.003 0.000 0.240 587 D C -0.842 175.479 176.300 0.035 0.000 1.114 587 D CA 0.759 54.778 54.000 0.032 0.000 0.695 587 D CB -1.158 39.662 40.800 0.035 0.000 1.078 587 D HN 0.422 nan 8.370 nan 0.000 0.434 588 L N 0.054 121.288 121.223 0.018 0.000 2.309 588 L HA 0.422 4.760 4.340 -0.003 0.000 0.282 588 L C -1.976 174.947 176.870 0.089 0.000 1.036 588 L CA -1.831 53.019 54.840 0.017 0.000 0.806 588 L CB 1.224 43.196 42.059 -0.145 0.000 1.220 588 L HN -0.307 nan 8.230 nan 0.000 0.429 589 P HA 0.040 nan 4.420 nan 0.000 0.271 589 P C -0.118 177.269 177.300 0.145 0.000 1.226 589 P CA -0.118 63.069 63.100 0.145 0.000 0.765 589 P CB 0.738 32.524 31.700 0.143 0.000 0.835 590 K N 2.511 122.942 120.400 0.050 0.000 2.305 590 K HA 0.003 4.321 4.320 -0.003 0.000 0.199 590 K C -0.375 175.929 176.600 -0.493 0.000 1.047 590 K CA 0.851 57.013 56.287 -0.209 0.000 0.976 590 K CB 0.165 32.453 32.500 -0.353 0.000 0.765 590 K HN 0.428 nan 8.250 nan 0.000 0.474 591 Y N -0.126 120.202 120.300 0.047 0.000 2.524 591 Y HA 0.273 4.821 4.550 -0.003 0.000 0.347 591 Y C -0.914 174.995 175.900 0.016 0.000 1.005 591 Y CA -1.720 56.390 58.100 0.017 0.000 1.025 591 Y CB 1.648 40.120 38.460 0.020 0.000 1.275 591 Y HN -0.031 nan 8.280 nan 0.000 0.460 592 D N 2.487 122.984 120.400 0.160 0.000 2.788 592 D HA 0.180 4.818 4.640 -0.003 0.000 0.247 592 D C -0.261 176.092 176.300 0.087 0.000 1.236 592 D CA -0.416 53.640 54.000 0.094 0.000 0.898 592 D CB 1.841 42.665 40.800 0.041 0.000 1.401 592 D HN 0.873 nan 8.370 nan 0.000 0.549 593 E N 2.585 122.830 120.200 0.074 0.000 2.513 593 E HA -0.243 4.105 4.350 -0.003 0.000 0.257 593 E C 0.815 177.450 176.600 0.058 0.000 1.098 593 E CA 1.061 57.496 56.400 0.057 0.000 0.752 593 E CB -1.607 28.124 29.700 0.051 0.000 1.324 593 E HN 1.103 nan 8.360 nan 0.000 0.403 594 G N -0.348 108.491 108.800 0.065 0.000 2.175 594 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.265 594 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.265 594 G C 0.146 175.102 174.900 0.093 0.000 0.979 594 G CA 0.927 46.042 45.100 0.025 0.000 0.663 594 G HN 0.225 nan 8.290 nan 0.000 0.533 595 K N -0.105 120.396 120.400 0.168 0.000 2.259 595 K HA 0.483 4.801 4.320 -0.003 0.000 0.252 595 K C 0.158 176.897 176.600 0.231 0.000 0.936 595 K CA -1.191 55.207 56.287 0.185 0.000 0.810 595 K CB 1.664 34.217 32.500 0.088 0.000 1.143 595 K HN 0.095 nan 8.250 nan 0.000 0.427 596 K N 2.744 123.257 120.400 0.189 0.000 2.447 596 K HA 0.116 4.434 4.320 -0.003 0.000 0.281 596 K C -0.169 176.359 176.600 -0.120 0.000 1.031 596 K CA 0.219 56.474 56.287 -0.052 0.000 1.019 596 K CB -0.102 32.373 32.500 -0.043 0.000 0.918 596 K HN 0.461 nan 8.250 nan 0.000 0.476 597 I N 3.816 124.238 120.570 -0.247 0.000 2.396 597 I HA 0.048 4.216 4.170 -0.003 0.000 0.289 597 I C 0.318 176.176 176.117 -0.431 0.000 1.056 597 I CA -0.410 60.661 61.300 -0.382 0.000 1.365 597 I CB 0.970 38.596 38.000 -0.624 0.000 1.407 597 I HN 0.573 nan 8.210 nan 0.000 0.509 598 E N 6.833 126.852 120.200 -0.303 0.000 2.044 598 E HA 0.216 4.564 4.350 -0.003 0.000 0.282 598 E C -1.455 175.032 176.600 -0.189 0.000 1.031 598 E CA -0.235 56.069 56.400 -0.159 0.000 0.824 598 E CB 0.196 29.883 29.700 -0.021 0.000 1.076 598 E HN 0.187 nan 8.360 nan 0.000 0.395 599 Y N 2.211 122.504 120.300 -0.011 0.000 2.334 599 Y HA 0.466 5.014 4.550 -0.004 0.000 0.328 599 Y C 0.851 176.742 175.900 -0.015 0.000 1.130 599 Y CA -0.385 57.697 58.100 -0.030 0.000 1.163 599 Y CB 1.681 40.109 38.460 -0.054 0.000 1.207 599 Y HN 0.455 nan 8.280 nan 0.000 0.471 600 T N -0.559 114.092 114.554 0.162 0.000 2.864 600 T HA 0.763 5.111 4.350 -0.003 0.000 0.299 600 T C -1.059 173.668 174.700 0.046 0.000 1.166 600 T CA -0.943 61.211 62.100 0.090 0.000 1.007 600 T CB 1.067 69.977 68.868 0.069 0.000 1.219 600 T HN 0.656 nan 8.240 nan 0.000 0.506 601 V N -0.782 119.158 119.914 0.044 0.000 2.823 601 V HA 0.991 5.109 4.120 -0.003 0.000 0.312 601 V C -0.181 175.917 176.094 0.006 0.000 1.072 601 V CA -0.384 61.927 62.300 0.020 0.000 0.937 601 V CB 1.245 33.114 31.823 0.078 0.000 1.013 601 V HN 1.491 nan 8.190 nan 0.000 0.430 602 T N 0.013 114.560 114.554 -0.011 0.000 2.864 602 T HA 0.758 5.106 4.350 -0.003 0.000 0.289 602 T C -0.854 173.832 174.700 -0.024 0.000 1.082 602 T CA -0.575 61.518 62.100 -0.011 0.000 1.009 602 T CB 2.330 71.200 68.868 0.003 0.000 1.234 602 T HN 1.127 nan 8.240 nan 0.000 0.526 603 E N 0.144 120.335 120.200 -0.016 0.000 2.272 603 E HA 0.357 4.705 4.350 -0.003 0.000 0.269 603 E C -1.363 175.251 176.600 0.024 0.000 0.877 603 E CA -0.722 55.665 56.400 -0.021 0.000 0.755 603 E CB 1.612 31.277 29.700 -0.058 0.000 1.192 603 E HN 0.610 nan 8.360 nan 0.000 0.422 604 D N 2.037 122.458 120.400 0.035 0.000 2.399 604 D HA 0.027 4.665 4.640 -0.003 0.000 0.241 604 D C -0.119 176.245 176.300 0.106 0.000 1.133 604 D CA 0.251 54.298 54.000 0.079 0.000 0.890 604 D CB 0.460 41.304 40.800 0.073 0.000 1.201 604 D HN 0.438 nan 8.370 nan 0.000 0.432 605 H N 0.818 119.923 119.070 0.058 0.000 3.140 605 H HA 0.091 4.645 4.556 -0.004 0.000 0.316 605 H C -0.977 174.408 175.328 0.096 0.000 0.986 605 H CA 0.351 56.446 56.048 0.078 0.000 1.397 605 H CB 0.239 30.055 29.762 0.090 0.000 1.377 605 H HN -0.066 nan 8.280 nan 0.000 0.585 606 V N 6.201 125.871 119.914 -0.406 0.000 2.417 606 V HA 0.159 4.277 4.120 -0.003 0.000 0.291 606 V C 0.177 176.020 176.094 -0.418 0.000 1.024 606 V CA -1.172 60.951 62.300 -0.295 0.000 0.861 606 V CB 1.304 33.107 31.823 -0.033 0.000 0.985 606 V HN 0.721 nan 8.190 nan 0.000 0.436 607 K N 3.201 123.435 120.400 -0.276 0.000 2.489 607 K HA 0.094 4.412 4.320 -0.003 0.000 0.278 607 K C 0.516 177.239 176.600 0.205 0.000 1.000 607 K CA 0.686 56.962 56.287 -0.019 0.000 1.012 607 K CB -0.201 32.352 32.500 0.088 0.000 0.903 607 K HN 0.738 nan 8.250 nan 0.000 0.485 608 D N 1.300 121.805 120.400 0.175 0.000 2.911 608 D HA -0.276 4.362 4.640 -0.003 0.000 0.227 608 D C -0.904 175.377 176.300 -0.030 0.000 1.164 608 D CA 1.139 55.173 54.000 0.058 0.000 0.782 608 D CB -1.321 39.505 40.800 0.044 0.000 1.094 608 D HN 0.409 nan 8.370 nan 0.000 0.425 609 Y N -0.763 119.604 120.300 0.112 0.000 2.477 609 Y HA 0.410 4.958 4.550 -0.004 0.000 0.347 609 Y C 0.596 176.547 175.900 0.085 0.000 0.981 609 Y CA -0.555 57.624 58.100 0.133 0.000 1.033 609 Y CB 2.103 40.675 38.460 0.186 0.000 1.245 609 Y HN -0.328 nan 8.280 nan 0.000 0.455 610 T N 2.417 117.088 114.554 0.194 0.000 2.824 610 T HA 0.461 4.809 4.350 -0.003 0.000 0.280 610 T C -0.477 174.284 174.700 0.102 0.000 0.995 610 T CA -0.649 61.519 62.100 0.115 0.000 1.009 610 T CB 0.929 69.826 68.868 0.049 0.000 0.955 610 T HN 0.509 nan 8.240 nan 0.000 0.452 611 T N 2.780 117.369 114.554 0.059 0.000 2.859 611 T HA 0.545 4.893 4.350 -0.003 0.000 0.281 611 T C -0.722 173.962 174.700 -0.027 0.000 1.005 611 T CA -0.708 61.396 62.100 0.007 0.000 1.025 611 T CB 1.401 70.267 68.868 -0.003 0.000 0.977 611 T HN 0.584 nan 8.240 nan 0.000 0.458 612 D N 1.418 121.790 120.400 -0.046 0.000 2.757 612 D HA 0.495 5.133 4.640 -0.003 0.000 0.249 612 D C -1.077 175.187 176.300 -0.059 0.000 1.168 612 D CA -0.503 53.462 54.000 -0.058 0.000 0.870 612 D CB 0.937 41.709 40.800 -0.048 0.000 1.411 612 D HN 0.374 nan 8.370 nan 0.000 0.525 613 I N 3.234 123.768 120.570 -0.061 0.000 2.362 613 I HA 0.377 4.544 4.170 -0.003 0.000 0.289 613 I C -0.428 175.668 176.117 -0.035 0.000 0.994 613 I CA -0.745 60.531 61.300 -0.041 0.000 1.158 613 I CB 1.532 39.510 38.000 -0.036 0.000 1.315 613 I HN 0.274 nan 8.210 nan 0.000 0.451 614 N N 5.097 123.787 118.700 -0.018 0.000 2.623 614 N HA 0.552 5.290 4.740 -0.003 0.000 0.256 614 N C 0.287 175.800 175.510 0.005 0.000 1.045 614 N CA 0.555 53.596 53.050 -0.014 0.000 0.863 614 N CB 1.094 39.570 38.487 -0.018 0.000 1.182 614 N HN 0.864 nan 8.380 nan 0.000 0.523 615 G N 2.213 111.020 108.800 0.011 0.000 2.574 615 G HA2 -0.386 3.572 3.960 -0.003 0.000 0.301 615 G HA3 -0.386 3.572 3.960 -0.003 0.000 0.301 615 G C 0.763 175.698 174.900 0.058 0.000 1.166 615 G CA 0.888 46.005 45.100 0.028 0.000 0.971 615 G HN 0.978 nan 8.290 nan 0.000 0.542 616 T N -2.140 112.455 114.554 0.068 0.000 3.092 616 T HA 0.492 4.840 4.350 -0.003 0.000 0.258 616 T C 0.671 175.462 174.700 0.151 0.000 1.031 616 T CA 1.250 63.434 62.100 0.140 0.000 0.925 616 T CB 0.385 69.305 68.868 0.087 0.000 1.036 616 T HN 0.739 nan 8.240 nan 0.000 0.544 617 T N 3.371 117.968 114.554 0.072 0.000 2.738 617 T HA 0.518 4.866 4.350 -0.003 0.000 0.298 617 T C -0.109 174.603 174.700 0.019 0.000 0.962 617 T CA -0.408 61.720 62.100 0.047 0.000 0.972 617 T CB 0.315 69.188 68.868 0.008 0.000 0.928 617 T HN 0.357 nan 8.240 nan 0.000 0.474 618 I N 3.725 124.300 120.570 0.009 0.000 2.312 618 I HA 0.242 4.409 4.170 -0.003 0.000 0.290 618 I C 0.414 176.435 176.117 -0.160 0.000 1.008 618 I CA -0.531 60.726 61.300 -0.071 0.000 1.226 618 I CB 1.088 39.031 38.000 -0.095 0.000 1.371 618 I HN 0.458 nan 8.210 nan 0.000 0.468 619 T N 5.105 119.577 114.554 -0.137 0.000 2.767 619 T HA 0.318 4.666 4.350 -0.003 0.000 0.284 619 T C -0.228 174.382 174.700 -0.150 0.000 0.973 619 T CA -0.623 61.383 62.100 -0.157 0.000 0.996 619 T CB 0.615 69.438 68.868 -0.075 0.000 0.927 619 T HN 0.474 nan 8.240 nan 0.000 0.456 620 N N 2.398 120.969 118.700 -0.214 0.000 2.479 620 N HA 0.374 5.112 4.740 -0.003 0.000 0.261 620 N C -0.608 175.090 175.510 0.313 0.000 0.979 620 N CA -0.921 52.107 53.050 -0.037 0.000 0.930 620 N CB 1.099 39.352 38.487 -0.389 0.000 1.172 620 N HN 0.493 nan 8.380 nan 0.000 0.499 621 K N 1.685 122.268 120.400 0.305 0.000 2.185 621 K HA 0.245 4.563 4.320 -0.003 0.000 0.269 621 K C -1.059 175.637 176.600 0.160 0.000 0.987 621 K CA -0.684 55.764 56.287 0.268 0.000 0.865 621 K CB 0.787 33.356 32.500 0.114 0.000 1.090 621 K HN 0.291 nan 8.250 nan 0.000 0.450 622 Y N 3.535 123.729 120.300 -0.175 0.000 2.677 622 Y HA 0.106 4.654 4.550 -0.004 0.000 0.335 622 Y C -0.530 175.189 175.900 -0.302 0.000 1.162 622 Y CA 0.552 58.258 58.100 -0.656 0.000 1.483 622 Y CB 0.292 38.431 38.460 -0.535 0.000 1.209 622 Y HN 0.788 nan 8.280 nan 0.000 0.528 623 T N 5.988 120.140 114.554 -0.670 0.000 3.209 623 T HA 0.363 4.711 4.350 -0.003 0.000 0.366 623 T C -2.899 171.486 174.700 -0.525 0.000 1.293 623 T CA -2.137 59.676 62.100 -0.478 0.000 1.417 623 T CB 0.865 69.610 68.868 -0.205 0.000 1.013 623 T HN 0.335 nan 8.240 nan 0.000 0.572 624 P HA 0.200 nan 4.420 nan 0.000 0.259 624 P C 1.338 178.520 177.300 -0.198 0.000 1.163 624 P CA 1.535 64.368 63.100 -0.445 0.000 0.760 624 P CB 0.018 31.500 31.700 -0.365 0.000 0.762 625 G N 1.750 110.490 108.800 -0.100 0.000 2.184 625 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.264 625 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.264 625 G C -0.053 174.845 174.900 -0.003 0.000 0.975 625 G CA -0.088 44.995 45.100 -0.028 0.000 0.642 625 G HN 0.563 nan 8.290 nan 0.000 0.536 626 E N 0.100 120.285 120.200 -0.025 0.000 2.317 626 E HA 0.677 5.025 4.350 -0.003 0.000 0.270 626 E C 0.047 176.672 176.600 0.040 0.000 0.885 626 E CA 0.103 56.507 56.400 0.007 0.000 0.760 626 E CB 2.182 31.866 29.700 -0.026 0.000 1.227 626 E HN 0.415 nan 8.360 nan 0.000 0.434 627 T N -1.493 113.098 114.554 0.063 0.000 2.590 627 T HA 0.641 4.989 4.350 -0.003 0.000 0.282 627 T C -0.031 174.694 174.700 0.042 0.000 0.989 627 T CA -0.786 61.376 62.100 0.103 0.000 1.091 627 T CB 0.978 69.975 68.868 0.216 0.000 1.460 627 T HN 0.487 nan 8.240 nan 0.000 0.499 628 S N -0.718 115.021 115.700 0.064 0.000 2.709 628 S HA 0.917 5.385 4.470 -0.003 0.000 0.302 628 S C -1.089 173.526 174.600 0.025 0.000 1.127 628 S CA -0.862 57.359 58.200 0.035 0.000 0.905 628 S CB 1.551 64.775 63.200 0.040 0.000 1.151 628 S HN 1.557 nan 8.310 nan 0.000 0.510 629 A N 0.597 123.456 122.820 0.065 0.000 2.459 629 A HA 0.745 5.063 4.320 -0.003 0.000 0.296 629 A C -0.649 177.028 177.584 0.154 0.000 1.039 629 A CA -0.649 51.452 52.037 0.108 0.000 0.698 629 A CB 1.469 20.522 19.000 0.089 0.000 1.261 629 A HN 0.721 nan 8.150 nan 0.000 0.405 630 T N 1.337 115.950 114.554 0.098 0.000 2.829 630 T HA 0.600 4.948 4.350 -0.003 0.000 0.280 630 T C -0.974 173.763 174.700 0.061 0.000 0.999 630 T CA -0.432 61.680 62.100 0.021 0.000 0.983 630 T CB 1.480 70.342 68.868 -0.009 0.000 0.968 630 T HN 1.118 nan 8.240 nan 0.000 0.446 631 V N 3.564 123.481 119.914 0.006 0.000 2.588 631 V HA 0.769 4.886 4.120 -0.003 0.000 0.304 631 V C -0.750 175.355 176.094 0.018 0.000 1.042 631 V CA -0.159 62.175 62.300 0.056 0.000 0.877 631 V CB 2.154 34.065 31.823 0.146 0.000 0.996 631 V HN 1.011 nan 8.190 nan 0.000 0.425 632 T N 5.447 120.019 114.554 0.030 0.000 2.907 632 T HA 0.540 4.888 4.350 -0.003 0.000 0.292 632 T C -1.088 173.610 174.700 -0.004 0.000 1.043 632 T CA -0.674 61.447 62.100 0.035 0.000 1.003 632 T CB 1.733 70.620 68.868 0.032 0.000 1.084 632 T HN 0.680 nan 8.240 nan 0.000 0.483 633 K N 2.150 122.545 120.400 -0.009 0.000 2.235 633 K HA 0.486 4.804 4.320 -0.003 0.000 0.266 633 K C -0.867 175.514 176.600 -0.366 0.000 0.980 633 K CA -0.655 55.499 56.287 -0.222 0.000 0.849 633 K CB 0.726 33.088 32.500 -0.231 0.000 1.098 633 K HN 0.486 nan 8.250 nan 0.000 0.445 634 N N 4.103 122.564 118.700 -0.397 0.000 2.469 634 N HA 0.280 5.018 4.740 -0.003 0.000 0.253 634 N C -1.608 173.678 175.510 -0.373 0.000 0.970 634 N CA -0.467 52.411 53.050 -0.286 0.000 0.940 634 N CB 0.414 38.826 38.487 -0.124 0.000 1.128 634 N HN 0.488 nan 8.380 nan 0.000 0.503 635 W N 2.453 123.629 121.300 -0.206 0.000 2.311 635 W HA 0.225 4.882 4.660 -0.004 0.000 0.317 635 W C 0.060 176.555 176.519 -0.041 0.000 1.065 635 W CA -0.793 56.453 57.345 -0.166 0.000 1.364 635 W CB 0.921 30.197 29.460 -0.307 0.000 1.233 635 W HN 0.396 nan 8.180 nan 0.000 0.409 636 D N 4.228 124.800 120.400 0.286 0.000 2.505 636 D HA 0.049 4.687 4.640 -0.003 0.000 0.242 636 D C -0.173 176.277 176.300 0.250 0.000 1.136 636 D CA -0.001 54.118 54.000 0.198 0.000 0.954 636 D CB 0.124 41.000 40.800 0.127 0.000 1.002 636 D HN 0.457 nan 8.370 nan 0.000 0.512 637 D N 1.125 121.668 120.400 0.238 0.000 2.822 637 D HA 0.040 4.678 4.640 -0.003 0.000 0.327 637 D C -0.201 176.190 176.300 0.152 0.000 1.577 637 D CA -0.520 53.618 54.000 0.231 0.000 0.785 637 D CB -0.802 40.175 40.800 0.295 0.000 1.199 637 D HN 0.084 nan 8.370 nan 0.000 0.443 638 N N 2.029 120.794 118.700 0.108 0.000 2.671 638 N HA -0.219 4.519 4.740 -0.003 0.000 0.261 638 N C -0.637 174.909 175.510 0.059 0.000 1.053 638 N CA 0.979 54.075 53.050 0.077 0.000 0.732 638 N CB -1.491 37.042 38.487 0.076 0.000 0.887 638 N HN 0.606 nan 8.380 nan 0.000 0.546 639 N N -0.204 118.522 118.700 0.044 0.000 2.721 639 N HA -0.293 4.445 4.740 -0.003 0.000 0.249 639 N C -0.076 175.425 175.510 -0.015 0.000 1.072 639 N CA 0.770 53.828 53.050 0.014 0.000 0.710 639 N CB -0.754 37.747 38.487 0.023 0.000 0.993 639 N HN 0.735 nan 8.380 nan 0.000 0.547 640 N N 0.038 118.721 118.700 -0.027 0.000 2.754 640 N HA -0.254 4.484 4.740 -0.003 0.000 0.248 640 N C 0.852 176.337 175.510 -0.042 0.000 1.093 640 N CA 1.382 54.385 53.050 -0.079 0.000 0.699 640 N CB -0.825 37.572 38.487 -0.151 0.000 1.016 640 N HN 0.677 nan 8.380 nan 0.000 0.552 641 Q N -0.397 119.417 119.800 0.022 0.000 2.118 641 Q HA -0.222 4.116 4.340 -0.003 0.000 0.211 641 Q C 0.128 176.147 176.000 0.032 0.000 0.998 641 Q CA 2.302 58.138 55.803 0.055 0.000 0.872 641 Q CB -0.102 28.698 28.738 0.104 0.000 0.925 641 Q HN 0.564 nan 8.270 nan 0.000 0.414 642 D N -1.153 119.239 120.400 -0.013 0.000 2.319 642 D HA 0.155 4.793 4.640 -0.003 0.000 0.230 642 D C 0.441 176.544 176.300 -0.328 0.000 1.094 642 D CA 0.799 54.666 54.000 -0.221 0.000 0.856 642 D CB 0.107 40.846 40.800 -0.102 0.000 0.915 642 D HN 0.499 nan 8.370 nan 0.000 0.517 643 G N 1.298 109.972 108.800 -0.210 0.000 2.379 643 G HA2 -0.384 3.574 3.960 -0.003 0.000 0.297 643 G HA3 -0.384 3.574 3.960 -0.003 0.000 0.297 643 G C 1.223 175.986 174.900 -0.229 0.000 1.004 643 G CA 0.524 45.505 45.100 -0.199 0.000 0.921 643 G HN 0.189 nan 8.290 nan 0.000 0.511 644 K N -0.753 119.479 120.400 -0.280 0.000 2.353 644 K HA 0.214 4.532 4.320 -0.003 0.000 0.195 644 K C 1.421 177.908 176.600 -0.188 0.000 1.031 644 K CA -0.231 55.899 56.287 -0.262 0.000 1.079 644 K CB 0.307 32.535 32.500 -0.454 0.000 0.857 644 K HN 0.511 nan 8.250 nan 0.000 0.535 645 R N 2.227 122.563 120.500 -0.272 0.000 2.489 645 R HA 0.057 4.395 4.340 -0.003 0.000 0.287 645 R C -2.071 174.000 176.300 -0.381 0.000 1.053 645 R CA -1.071 54.722 56.100 -0.511 0.000 1.036 645 R CB 0.274 30.138 30.300 -0.726 0.000 0.966 645 R HN -0.012 nan 8.270 nan 0.000 0.432 646 P HA 0.059 nan 4.420 nan 0.000 0.274 646 P C -0.060 177.236 177.300 -0.006 0.000 1.246 646 P CA -0.343 62.690 63.100 -0.112 0.000 0.795 646 P CB 1.095 32.785 31.700 -0.017 0.000 1.006 647 T N -2.443 112.138 114.554 0.044 0.000 3.055 647 T HA 0.002 4.349 4.350 -0.003 0.000 0.265 647 T C 0.592 175.370 174.700 0.129 0.000 1.111 647 T CA 0.469 62.616 62.100 0.078 0.000 1.118 647 T CB -0.317 68.556 68.868 0.009 0.000 0.909 647 T HN 0.741 nan 8.240 nan 0.000 0.501 648 E N 0.409 120.724 120.200 0.192 0.000 2.396 648 E HA 0.532 4.880 4.350 -0.003 0.000 0.280 648 E C -1.729 175.029 176.600 0.263 0.000 1.065 648 E CA -1.383 55.133 56.400 0.194 0.000 0.831 648 E CB 1.163 30.870 29.700 0.011 0.000 1.272 648 E HN 0.292 nan 8.360 nan 0.000 0.443 649 I N -2.123 118.619 120.570 0.287 0.000 2.894 649 I HA 0.615 4.783 4.170 -0.003 0.000 0.302 649 I C -1.169 175.024 176.117 0.127 0.000 1.188 649 I CA -0.884 60.539 61.300 0.206 0.000 1.014 649 I CB 2.303 40.438 38.000 0.225 0.000 1.242 649 I HN 0.432 nan 8.210 nan 0.000 0.430 650 K N 2.980 123.434 120.400 0.090 0.000 2.203 650 K HA 0.852 5.170 4.320 -0.003 0.000 0.251 650 K C -1.007 175.649 176.600 0.093 0.000 0.944 650 K CA -0.981 55.351 56.287 0.074 0.000 0.829 650 K CB 2.652 35.185 32.500 0.057 0.000 1.125 650 K HN 0.692 nan 8.250 nan 0.000 0.430 651 V N -1.512 118.478 119.914 0.127 0.000 3.130 651 V HA 0.608 4.726 4.120 -0.003 0.000 0.310 651 V C -1.084 175.137 176.094 0.211 0.000 1.158 651 V CA -0.868 61.534 62.300 0.170 0.000 1.029 651 V CB 1.971 33.921 31.823 0.212 0.000 1.057 651 V HN 0.916 nan 8.190 nan 0.000 0.436 652 E N 1.396 121.710 120.200 0.189 0.000 2.272 652 E HA 0.595 4.943 4.350 -0.003 0.000 0.269 652 E C -1.763 174.837 176.600 -0.001 0.000 0.877 652 E CA -0.988 55.453 56.400 0.069 0.000 0.755 652 E CB 2.382 32.099 29.700 0.027 0.000 1.192 652 E HN 0.910 nan 8.360 nan 0.000 0.422 653 L N 4.500 125.474 121.223 -0.416 0.000 2.331 653 L HA 0.356 4.694 4.340 -0.003 0.000 0.278 653 L C -1.575 175.167 176.870 -0.213 0.000 1.106 653 L CA 0.124 54.697 54.840 -0.445 0.000 0.824 653 L CB 0.193 41.619 42.059 -1.055 0.000 1.142 653 L HN 0.499 nan 8.230 nan 0.000 0.443 654 Y N 3.092 123.326 120.300 -0.110 0.000 2.487 654 Y HA 0.525 5.073 4.550 -0.003 0.000 0.337 654 Y C -0.142 175.754 175.900 -0.005 0.000 1.076 654 Y CA -0.520 57.546 58.100 -0.058 0.000 1.115 654 Y CB 1.538 39.966 38.460 -0.054 0.000 1.235 654 Y HN 0.554 nan 8.280 nan 0.000 0.468 655 Q N 2.175 121.997 119.800 0.037 0.000 2.309 655 Q HA 0.271 4.609 4.340 -0.003 0.000 0.270 655 Q C -1.003 174.922 176.000 -0.126 0.000 1.023 655 Q CA -0.483 55.237 55.803 -0.137 0.000 0.758 655 Q CB 0.867 29.523 28.738 -0.137 0.000 1.247 655 Q HN 0.807 nan 8.270 nan 0.000 0.455 656 D N 3.353 123.648 120.400 -0.175 0.000 2.931 656 D HA -0.253 4.385 4.640 -0.003 0.000 0.228 656 D C 0.708 176.988 176.300 -0.033 0.000 1.180 656 D CA 1.944 55.877 54.000 -0.111 0.000 0.784 656 D CB -0.993 39.734 40.800 -0.122 0.000 1.093 656 D HN 1.059 nan 8.370 nan 0.000 0.421 657 G N -0.852 107.968 108.800 0.033 0.000 2.238 657 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.217 657 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.217 657 G C 0.291 175.312 174.900 0.202 0.000 0.996 657 G CA 0.315 45.472 45.100 0.094 0.000 0.632 657 G HN 0.476 nan 8.290 nan 0.000 0.503 658 K N 1.228 121.693 120.400 0.107 0.000 2.159 658 K HA 0.721 5.039 4.320 -0.003 0.000 0.266 658 K C 0.777 177.278 176.600 -0.165 0.000 0.975 658 K CA -0.022 56.285 56.287 0.033 0.000 0.865 658 K CB 1.317 33.800 32.500 -0.029 0.000 1.087 658 K HN 0.552 nan 8.250 nan 0.000 0.446 659 A N 1.969 124.540 122.820 -0.416 0.000 2.561 659 A HA -0.009 4.309 4.320 -0.003 0.000 0.234 659 A C 1.139 178.449 177.584 -0.458 0.000 1.055 659 A CA 0.584 52.085 52.037 -0.893 0.000 0.756 659 A CB 0.029 18.643 19.000 -0.642 0.000 0.986 659 A HN 0.915 nan 8.150 nan 0.000 0.505 660 T N -0.730 113.555 114.554 -0.449 0.000 3.051 660 T HA 0.410 4.758 4.350 -0.003 0.000 0.255 660 T C 1.440 176.008 174.700 -0.219 0.000 1.085 660 T CA 1.083 63.025 62.100 -0.262 0.000 1.109 660 T CB 0.071 68.797 68.868 -0.236 0.000 0.921 660 T HN 2.427 nan 8.240 nan 0.000 0.488 661 G N 1.466 110.117 108.800 -0.248 0.000 2.194 661 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.236 661 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.236 661 G C -0.025 174.788 174.900 -0.145 0.000 0.987 661 G CA -0.106 44.898 45.100 -0.161 0.000 0.635 661 G HN 0.629 nan 8.290 nan 0.000 0.520 662 K N 1.551 121.811 120.400 -0.233 0.000 2.248 662 K HA 0.552 4.870 4.320 -0.003 0.000 0.281 662 K C -0.189 176.285 176.600 -0.211 0.000 1.054 662 K CA 0.022 56.162 56.287 -0.245 0.000 0.903 662 K CB 1.359 33.555 32.500 -0.506 0.000 1.077 662 K HN 0.141 nan 8.250 nan 0.000 0.474 663 T N 0.789 115.406 114.554 0.106 0.000 2.927 663 T HA 0.756 5.104 4.350 -0.003 0.000 0.286 663 T C -1.187 173.732 174.700 0.364 0.000 1.040 663 T CA -0.705 61.520 62.100 0.210 0.000 1.010 663 T CB 1.744 70.658 68.868 0.077 0.000 1.177 663 T HN 0.661 nan 8.240 nan 0.000 0.546 664 A N 1.098 124.025 122.820 0.177 0.000 2.555 664 A HA 0.693 5.011 4.320 -0.003 0.000 0.297 664 A C -1.919 175.603 177.584 -0.104 0.000 1.060 664 A CA -0.558 51.371 52.037 -0.180 0.000 0.710 664 A CB 0.780 19.513 19.000 -0.445 0.000 1.282 664 A HN 0.572 nan 8.150 nan 0.000 0.399 665 I N 2.289 122.758 120.570 -0.168 0.000 2.330 665 I HA 0.405 4.573 4.170 -0.003 0.000 0.289 665 I C -0.399 175.652 176.117 -0.110 0.000 1.001 665 I CA 0.014 61.261 61.300 -0.087 0.000 1.193 665 I CB 1.269 39.221 38.000 -0.080 0.000 1.345 665 I HN 0.529 nan 8.210 nan 0.000 0.461 666 L N 7.511 128.708 121.223 -0.042 0.000 2.295 666 L HA 0.619 4.957 4.340 -0.003 0.000 0.285 666 L C -0.385 176.283 176.870 -0.336 0.000 1.035 666 L CA -0.561 54.241 54.840 -0.063 0.000 0.806 666 L CB 1.071 43.251 42.059 0.201 0.000 1.214 666 L HN 0.764 nan 8.230 nan 0.000 0.426 667 N N -0.208 117.971 118.700 -0.868 0.000 3.277 667 N HA 0.154 4.892 4.740 -0.003 0.000 0.278 667 N C 0.119 174.667 175.510 -1.604 0.000 1.544 667 N CA -0.808 51.349 53.050 -1.487 0.000 0.869 667 N CB 0.540 38.657 38.487 -0.618 0.000 1.584 667 N HN 0.209 nan 8.380 nan 0.000 0.564 668 E N 0.192 119.776 120.200 -1.026 0.000 2.130 668 E HA -0.133 4.215 4.350 -0.003 0.000 0.196 668 E C 1.249 177.656 176.600 -0.322 0.000 0.998 668 E CA 1.613 57.733 56.400 -0.467 0.000 0.806 668 E CB -0.436 29.204 29.700 -0.102 0.000 0.738 668 E HN 0.601 nan 8.360 nan 0.000 0.459 669 S N 1.684 117.208 115.700 -0.293 0.000 2.374 669 S HA -0.198 4.270 4.470 -0.003 0.000 0.227 669 S C 1.341 175.839 174.600 -0.169 0.000 1.037 669 S CA 1.646 59.736 58.200 -0.184 0.000 1.024 669 S CB -0.362 62.744 63.200 -0.157 0.000 0.861 669 S HN 0.399 nan 8.310 nan 0.000 0.456 670 N N 0.724 119.286 118.700 -0.230 0.000 2.279 670 N HA 0.139 4.877 4.740 -0.003 0.000 0.226 670 N C -0.481 174.955 175.510 -0.123 0.000 1.126 670 N CA -0.202 52.757 53.050 -0.151 0.000 0.846 670 N CB -0.656 37.757 38.487 -0.123 0.000 1.050 670 N HN 0.061 nan 8.380 nan 0.000 0.502 671 N N -0.386 118.227 118.700 -0.146 0.000 2.725 671 N HA -0.217 4.521 4.740 -0.003 0.000 0.249 671 N C -0.985 174.642 175.510 0.195 0.000 1.103 671 N CA 1.085 54.157 53.050 0.038 0.000 0.707 671 N CB -1.647 36.884 38.487 0.072 0.000 1.043 671 N HN 0.701 nan 8.380 nan 0.000 0.553 672 W N -2.143 119.176 121.300 0.031 0.000 4.849 672 W HA -0.261 4.399 4.660 -0.000 0.000 0.358 672 W C 0.073 176.582 176.519 -0.017 0.000 1.331 672 W CA 0.894 58.253 57.345 0.023 0.000 0.844 672 W CB -2.615 26.876 29.460 0.051 0.000 2.434 672 W HN 0.081 nan 8.180 nan 0.000 1.458 673 T N -0.840 113.768 114.554 0.090 0.000 2.924 673 T HA 0.632 4.980 4.350 -0.003 0.000 0.291 673 T C -0.810 173.880 174.700 -0.016 0.000 1.045 673 T CA -0.650 61.468 62.100 0.029 0.000 1.015 673 T CB 2.838 71.708 68.868 0.004 0.000 1.103 673 T HN 0.195 nan 8.240 nan 0.000 0.496 674 H N 0.117 119.044 119.070 -0.238 0.000 3.123 674 H HA 0.341 4.894 4.556 -0.004 0.000 0.346 674 H C -1.719 173.302 175.328 -0.511 0.000 1.138 674 H CA -0.343 55.462 56.048 -0.405 0.000 1.273 674 H CB 2.022 31.446 29.762 -0.563 0.000 1.926 674 H HN 0.618 nan 8.280 nan 0.000 0.524 675 T N 4.703 118.706 114.554 -0.919 0.000 2.809 675 T HA 0.202 4.550 4.350 -0.003 0.000 0.284 675 T C -0.296 174.069 174.700 -0.559 0.000 0.992 675 T CA -0.603 61.163 62.100 -0.557 0.000 0.957 675 T CB 0.581 69.266 68.868 -0.306 0.000 0.942 675 T HN 0.226 nan 8.240 nan 0.000 0.439 676 W N 2.252 123.495 121.300 -0.095 0.000 2.316 676 W HA 0.454 5.112 4.660 -0.002 0.000 0.321 676 W C 0.577 177.044 176.519 -0.087 0.000 1.203 676 W CA -0.506 56.811 57.345 -0.048 0.000 1.214 676 W CB 1.070 30.517 29.460 -0.021 0.000 1.169 676 W HN 0.433 nan 8.180 nan 0.000 0.561 677 T N 0.356 115.001 114.554 0.151 0.000 2.942 677 T HA 0.503 4.850 4.350 -0.003 0.000 0.289 677 T C 0.284 175.010 174.700 0.043 0.000 1.044 677 T CA 0.286 62.422 62.100 0.059 0.000 1.023 677 T CB 1.444 70.326 68.868 0.022 0.000 1.123 677 T HN 0.738 nan 8.240 nan 0.000 0.512 678 G N 1.806 110.614 108.800 0.014 0.000 2.359 678 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.298 678 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.298 678 G C -0.329 174.565 174.900 -0.009 0.000 1.030 678 G CA 0.050 45.152 45.100 0.002 0.000 1.149 678 G HN 0.567 nan 8.290 nan 0.000 0.512 679 L N -0.403 120.800 121.223 -0.033 0.000 2.325 679 L HA 0.491 4.828 4.340 -0.003 0.000 0.278 679 L C 0.167 177.069 176.870 0.054 0.000 1.023 679 L CA -1.095 53.711 54.840 -0.057 0.000 0.811 679 L CB 1.471 43.324 42.059 -0.344 0.000 1.249 679 L HN 0.066 nan 8.230 nan 0.000 0.431 680 D N 0.993 121.485 120.400 0.153 0.000 2.348 680 D HA 0.075 4.713 4.640 -0.003 0.000 0.253 680 D C 0.691 177.113 176.300 0.203 0.000 1.161 680 D CA 0.044 54.129 54.000 0.141 0.000 0.876 680 D CB 1.332 42.190 40.800 0.096 0.000 1.160 680 D HN 0.513 nan 8.370 nan 0.000 0.459 681 E N 1.763 122.044 120.200 0.135 0.000 2.122 681 E HA -0.016 4.332 4.350 -0.003 0.000 0.190 681 E C -0.027 176.615 176.600 0.070 0.000 0.977 681 E CA 0.742 57.221 56.400 0.132 0.000 0.820 681 E CB 0.331 30.109 29.700 0.130 0.000 0.770 681 E HN 0.314 nan 8.360 nan 0.000 0.462 682 K N 0.188 120.617 120.400 0.048 0.000 2.292 682 K HA 0.490 4.808 4.320 -0.003 0.000 0.257 682 K C -1.086 175.516 176.600 0.003 0.000 0.940 682 K CA -0.434 55.864 56.287 0.018 0.000 0.811 682 K CB 2.111 34.623 32.500 0.021 0.000 1.120 682 K HN -0.093 nan 8.250 nan 0.000 0.428 683 A N 4.531 127.340 122.820 -0.019 0.000 3.249 683 A HA 0.172 4.490 4.320 -0.003 0.000 0.297 683 A C -0.573 176.999 177.584 -0.020 0.000 1.302 683 A CA -0.377 51.645 52.037 -0.025 0.000 1.074 683 A CB -0.710 18.258 19.000 -0.053 0.000 1.132 683 A HN 0.837 nan 8.150 nan 0.000 0.575 684 K N -0.062 120.332 120.400 -0.010 0.000 6.320 684 K HA -0.061 4.257 4.320 -0.003 0.000 0.744 684 K C 0.382 176.977 176.600 -0.007 0.000 1.766 684 K CA 0.578 56.861 56.287 -0.008 0.000 1.669 684 K CB -1.903 30.591 32.500 -0.011 0.000 2.014 684 K HN 1.991 nan 8.250 nan 0.000 0.322 685 G N 3.376 112.175 108.800 -0.002 0.000 2.412 685 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.297 685 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.297 685 G C -0.127 174.772 174.900 -0.002 0.000 0.965 685 G CA 1.233 46.333 45.100 0.000 0.000 1.134 685 G HN 1.593 nan 8.290 nan 0.000 0.511 686 Q N -0.954 118.845 119.800 -0.003 0.000 2.913 686 Q HA 0.153 4.491 4.340 -0.003 0.000 0.213 686 Q C -0.975 175.017 176.000 -0.013 0.000 0.981 686 Q CA -0.809 54.990 55.803 -0.007 0.000 1.133 686 Q CB 0.292 29.021 28.738 -0.016 0.000 1.839 686 Q HN 0.378 nan 8.270 nan 0.000 0.540 687 Q N 2.375 122.172 119.800 -0.006 0.000 2.330 687 Q HA 0.282 4.620 4.340 -0.003 0.000 0.279 687 Q C -0.755 175.213 176.000 -0.054 0.000 1.024 687 Q CA 0.374 56.171 55.803 -0.009 0.000 0.900 687 Q CB 1.227 29.973 28.738 0.014 0.000 1.221 687 Q HN 0.627 nan 8.270 nan 0.000 0.396 688 V N 3.081 122.938 119.914 -0.096 0.000 2.532 688 V HA 0.541 4.659 4.120 -0.003 0.000 0.295 688 V C -0.814 175.106 176.094 -0.290 0.000 1.041 688 V CA -0.738 61.430 62.300 -0.220 0.000 0.926 688 V CB 1.604 33.232 31.823 -0.325 0.000 0.992 688 V HN 0.821 nan 8.190 nan 0.000 0.457 689 K N 4.928 125.158 120.400 -0.284 0.000 2.213 689 K HA 0.488 4.806 4.320 -0.003 0.000 0.270 689 K C -1.613 174.812 176.600 -0.292 0.000 1.002 689 K CA -0.461 55.703 56.287 -0.206 0.000 0.868 689 K CB 0.940 33.382 32.500 -0.096 0.000 1.093 689 K HN 0.782 nan 8.250 nan 0.000 0.454 690 Y N 1.691 121.973 120.300 -0.030 0.000 2.361 690 Y HA 0.347 4.895 4.550 -0.003 0.000 0.332 690 Y C 0.587 176.486 175.900 -0.003 0.000 1.101 690 Y CA -0.257 57.830 58.100 -0.022 0.000 1.137 690 Y CB 2.081 40.519 38.460 -0.035 0.000 1.207 690 Y HN 0.705 nan 8.280 nan 0.000 0.463 691 T N -1.187 113.471 114.554 0.174 0.000 2.841 691 T HA 0.843 5.191 4.350 -0.003 0.000 0.296 691 T C -1.226 173.544 174.700 0.117 0.000 1.166 691 T CA -0.892 61.267 62.100 0.097 0.000 1.007 691 T CB 1.150 70.025 68.868 0.011 0.000 1.253 691 T HN 0.317 nan 8.240 nan 0.000 0.511 692 V N 0.203 120.160 119.914 0.071 0.000 2.919 692 V HA 0.848 4.966 4.120 -0.003 0.000 0.316 692 V C -0.457 175.642 176.094 0.008 0.000 1.077 692 V CA -0.863 61.499 62.300 0.103 0.000 0.977 692 V CB 1.621 33.530 31.823 0.142 0.000 1.039 692 V HN 1.126 nan 8.190 nan 0.000 0.441 693 E N 0.694 120.929 120.200 0.059 0.000 2.304 693 E HA 0.331 4.679 4.350 -0.003 0.000 0.277 693 E C -1.254 175.381 176.600 0.058 0.000 0.898 693 E CA -0.536 55.845 56.400 -0.032 0.000 0.764 693 E CB 2.057 31.621 29.700 -0.228 0.000 1.216 693 E HN 0.825 nan 8.360 nan 0.000 0.419 694 E N 4.888 125.096 120.200 0.014 0.000 2.180 694 E HA 0.121 4.469 4.350 -0.003 0.000 0.283 694 E C 0.330 176.956 176.600 0.043 0.000 1.061 694 E CA -0.060 56.358 56.400 0.030 0.000 0.861 694 E CB 0.674 30.368 29.700 -0.011 0.000 1.056 694 E HN 0.623 nan 8.360 nan 0.000 0.407 695 L N 3.071 124.334 121.223 0.067 0.000 2.095 695 L HA 0.015 4.353 4.340 -0.003 0.000 0.204 695 L C 1.060 177.961 176.870 0.052 0.000 1.080 695 L CA 0.478 55.357 54.840 0.065 0.000 0.759 695 L CB -0.201 41.901 42.059 0.071 0.000 0.914 695 L HN 0.500 nan 8.230 nan 0.000 0.439 696 T N 0.785 115.371 114.554 0.054 0.000 2.930 696 T HA 0.024 4.372 4.350 -0.003 0.000 0.306 696 T C 0.243 174.973 174.700 0.049 0.000 1.045 696 T CA 0.112 62.244 62.100 0.054 0.000 1.134 696 T CB 0.943 69.853 68.868 0.070 0.000 0.961 696 T HN -0.021 nan 8.240 nan 0.000 0.545 697 K N 3.137 123.568 120.400 0.053 0.000 2.357 697 K HA 0.365 4.683 4.320 -0.003 0.000 0.251 697 K C -0.810 175.833 176.600 0.072 0.000 1.069 697 K CA -0.446 55.876 56.287 0.059 0.000 0.994 697 K CB 0.156 32.689 32.500 0.055 0.000 1.411 697 K HN 0.383 nan 8.250 nan 0.000 0.450 698 V N 3.574 123.535 119.914 0.078 0.000 2.439 698 V HA 0.129 4.247 4.120 -0.003 0.000 0.271 698 V C 0.469 176.676 176.094 0.189 0.000 1.040 698 V CA -0.665 61.687 62.300 0.085 0.000 1.002 698 V CB 0.357 32.167 31.823 -0.022 0.000 1.000 698 V HN 0.481 nan 8.190 nan 0.000 0.477 699 K N 3.704 124.208 120.400 0.172 0.000 2.401 699 K HA 0.483 4.801 4.320 -0.003 0.000 0.278 699 K C 1.219 177.983 176.600 0.273 0.000 1.018 699 K CA 1.171 57.567 56.287 0.182 0.000 0.981 699 K CB 0.486 33.053 32.500 0.111 0.000 0.933 699 K HN 1.003 nan 8.250 nan 0.000 0.477 700 G N 1.808 110.747 108.800 0.231 0.000 2.234 700 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.260 700 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.260 700 G C -0.299 174.763 174.900 0.270 0.000 0.987 700 G CA 0.273 45.518 45.100 0.242 0.000 0.625 700 G HN 0.483 nan 8.290 nan 0.000 0.532 701 Y N 0.443 120.863 120.300 0.199 0.000 2.432 701 Y HA 0.721 5.269 4.550 -0.003 0.000 0.322 701 Y C 0.932 176.916 175.900 0.140 0.000 1.246 701 Y CA -0.112 58.115 58.100 0.212 0.000 1.268 701 Y CB 1.831 40.419 38.460 0.213 0.000 1.276 701 Y HN 0.034 nan 8.280 nan 0.000 0.499 702 T N 0.838 115.569 114.554 0.296 0.000 2.887 702 T HA 0.548 4.896 4.350 -0.003 0.000 0.288 702 T C -0.945 173.853 174.700 0.164 0.000 1.021 702 T CA -0.628 61.577 62.100 0.176 0.000 1.000 702 T CB 0.992 69.931 68.868 0.117 0.000 1.034 702 T HN 0.557 nan 8.240 nan 0.000 0.467 703 T N 3.106 117.726 114.554 0.110 0.000 2.848 703 T HA 0.440 4.788 4.350 -0.003 0.000 0.285 703 T C -1.232 173.524 174.700 0.093 0.000 0.995 703 T CA -0.616 61.528 62.100 0.074 0.000 0.970 703 T CB 0.863 69.745 68.868 0.023 0.000 0.976 703 T HN 0.584 nan 8.240 nan 0.000 0.441 704 H N 2.092 121.151 119.070 -0.017 0.000 2.667 704 H HA 0.612 5.166 4.556 -0.004 0.000 0.353 704 H C -1.743 173.567 175.328 -0.031 0.000 1.072 704 H CA -0.490 55.547 56.048 -0.018 0.000 1.214 704 H CB 1.507 31.264 29.762 -0.008 0.000 1.600 704 H HN 0.369 nan 8.280 nan 0.000 0.527 705 V N 4.459 123.975 119.914 -0.664 0.000 2.513 705 V HA 0.108 4.226 4.120 -0.003 0.000 0.299 705 V C -0.077 175.732 176.094 -0.474 0.000 1.035 705 V CA -0.771 61.279 62.300 -0.418 0.000 0.889 705 V CB 1.677 33.361 31.823 -0.232 0.000 0.988 705 V HN 0.718 nan 8.190 nan 0.000 0.440 706 D N 3.261 123.548 120.400 -0.188 0.000 2.412 706 D HA 0.265 4.903 4.640 -0.003 0.000 0.224 706 D C 0.292 176.576 176.300 -0.026 0.000 1.093 706 D CA -0.203 53.762 54.000 -0.059 0.000 0.850 706 D CB 0.734 41.561 40.800 0.045 0.000 1.046 706 D HN 0.436 nan 8.370 nan 0.000 0.507 707 N N 3.397 122.081 118.700 -0.026 0.000 2.238 707 N HA 0.024 4.762 4.740 -0.003 0.000 0.222 707 N C 0.682 176.209 175.510 0.029 0.000 1.133 707 N CA -0.194 52.860 53.050 0.006 0.000 0.854 707 N CB 0.412 38.893 38.487 -0.010 0.000 1.041 707 N HN 0.399 nan 8.380 nan 0.000 0.510 708 N N 0.798 119.519 118.700 0.035 0.000 2.166 708 N HA -0.108 4.630 4.740 -0.003 0.000 0.186 708 N C 0.086 175.630 175.510 0.058 0.000 1.019 708 N CA 1.266 54.343 53.050 0.045 0.000 0.856 708 N CB 0.254 38.770 38.487 0.049 0.000 0.993 708 N HN 0.304 nan 8.380 nan 0.000 0.426 709 D N 0.139 120.579 120.400 0.066 0.000 2.686 709 D HA 0.093 4.731 4.640 -0.003 0.000 0.249 709 D C 1.260 177.611 176.300 0.086 0.000 1.260 709 D CA -0.281 53.770 54.000 0.084 0.000 0.910 709 D CB 1.317 42.172 40.800 0.093 0.000 1.323 709 D HN -0.032 nan 8.370 nan 0.000 0.561 710 M N 1.583 121.229 119.600 0.077 0.000 2.435 710 M HA 0.029 4.507 4.480 -0.003 0.000 0.262 710 M C 1.294 177.648 176.300 0.089 0.000 1.065 710 M CA 1.734 57.079 55.300 0.075 0.000 1.076 710 M CB -0.242 32.374 32.600 0.027 0.000 1.403 710 M HN 0.247 nan 8.290 nan 0.000 0.454 711 G N 0.952 109.821 108.800 0.116 0.000 2.650 711 G HA2 -0.120 3.838 3.960 -0.003 0.000 0.214 711 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.214 711 G C 0.305 175.250 174.900 0.075 0.000 1.136 711 G CA 0.399 45.567 45.100 0.112 0.000 0.789 711 G HN 0.592 nan 8.290 nan 0.000 0.536 712 N N -0.463 118.281 118.700 0.075 0.000 2.673 712 N HA 0.227 4.965 4.740 -0.003 0.000 0.265 712 N C -0.666 174.880 175.510 0.059 0.000 1.709 712 N CA -0.407 52.677 53.050 0.057 0.000 0.792 712 N CB 0.069 38.585 38.487 0.048 0.000 1.286 712 N HN -0.059 nan 8.380 nan 0.000 0.506 713 L N 1.150 122.417 121.223 0.072 0.000 2.397 713 L HA 0.493 4.831 4.340 -0.003 0.000 0.271 713 L C 0.067 176.966 176.870 0.049 0.000 1.148 713 L CA -0.170 54.712 54.840 0.070 0.000 0.825 713 L CB 0.827 42.953 42.059 0.112 0.000 1.117 713 L HN 0.262 nan 8.230 nan 0.000 0.456 714 I N 1.560 122.145 120.570 0.026 0.000 2.534 714 I HA 0.243 4.411 4.170 -0.003 0.000 0.288 714 I C -0.613 175.489 176.117 -0.026 0.000 1.077 714 I CA -0.299 61.004 61.300 0.004 0.000 1.051 714 I CB 2.361 40.369 38.000 0.013 0.000 1.234 714 I HN 0.513 nan 8.210 nan 0.000 0.425 715 T N 3.628 118.146 114.554 -0.060 0.000 2.758 715 T HA 0.373 4.721 4.350 -0.003 0.000 0.285 715 T C -0.124 174.482 174.700 -0.156 0.000 0.981 715 T CA -0.400 61.639 62.100 -0.103 0.000 0.965 715 T CB 1.191 69.989 68.868 -0.117 0.000 0.927 715 T HN 0.428 nan 8.240 nan 0.000 0.448 716 T N 4.221 118.722 114.554 -0.090 0.000 2.779 716 T HA 0.425 4.773 4.350 -0.003 0.000 0.280 716 T C -0.131 174.521 174.700 -0.081 0.000 0.987 716 T CA -0.768 61.281 62.100 -0.085 0.000 0.966 716 T CB 0.527 69.423 68.868 0.046 0.000 0.933 716 T HN 0.425 nan 8.240 nan 0.000 0.442 717 N N 2.446 121.054 118.700 -0.153 0.000 2.479 717 N HA 0.323 5.060 4.740 -0.003 0.000 0.261 717 N C -0.655 175.066 175.510 0.352 0.000 0.979 717 N CA -0.705 52.363 53.050 0.031 0.000 0.930 717 N CB 1.384 39.712 38.487 -0.264 0.000 1.172 717 N HN 0.440 nan 8.380 nan 0.000 0.499 718 K N 2.407 123.006 120.400 0.332 0.000 2.123 718 K HA 0.418 4.736 4.320 -0.003 0.000 0.259 718 K C -1.625 175.104 176.600 0.215 0.000 0.960 718 K CA -0.616 55.831 56.287 0.267 0.000 0.872 718 K CB 1.080 33.655 32.500 0.126 0.000 1.079 718 K HN 0.557 nan 8.250 nan 0.000 0.440 719 Y N 0.965 121.195 120.300 -0.116 0.000 2.442 719 Y HA 0.218 4.766 4.550 -0.003 0.000 0.330 719 Y C -1.477 174.313 175.900 -0.183 0.000 1.100 719 Y CA -0.606 57.281 58.100 -0.356 0.000 1.034 719 Y CB 1.763 39.623 38.460 -0.999 0.000 1.285 719 Y HN 0.632 nan 8.280 nan 0.000 0.440 720 T N 5.325 119.433 114.554 -0.743 0.000 2.753 720 T HA 0.454 4.802 4.350 -0.003 0.000 0.297 720 T C -2.796 171.407 174.700 -0.828 0.000 0.981 720 T CA -1.907 59.861 62.100 -0.553 0.000 0.956 720 T CB 0.845 69.526 68.868 -0.312 0.000 0.936 720 T HN 0.398 nan 8.240 nan 0.000 0.463 721 P HA 0.099 nan 4.420 nan 0.000 0.264 721 P C 0.284 177.537 177.300 -0.078 0.000 1.183 721 P CA -0.154 62.867 63.100 -0.132 0.000 0.763 721 P CB 0.465 32.202 31.700 0.060 0.000 0.807 722 E N 0.746 120.981 120.200 0.060 0.000 2.422 722 E HA 0.237 4.585 4.350 -0.003 0.000 0.260 722 E C 0.218 176.866 176.600 0.080 0.000 1.108 722 E CA 0.303 56.755 56.400 0.088 0.000 0.943 722 E CB 0.301 30.132 29.700 0.219 0.000 0.961 722 E HN 0.511 nan 8.360 nan 0.000 0.443 723 T N -1.107 113.472 114.554 0.042 0.000 2.896 723 T HA 0.612 4.960 4.350 -0.003 0.000 0.297 723 T C -0.296 174.415 174.700 0.018 0.000 1.108 723 T CA -0.967 61.152 62.100 0.032 0.000 1.004 723 T CB 1.875 70.752 68.868 0.015 0.000 1.159 723 T HN 0.448 nan 8.240 nan 0.000 0.499 724 T N -0.237 114.325 114.554 0.013 0.000 2.669 724 T HA 0.901 5.248 4.350 -0.003 0.000 0.283 724 T C -0.596 174.084 174.700 -0.034 0.000 1.019 724 T CA -0.875 61.223 62.100 -0.004 0.000 1.039 724 T CB 1.264 70.138 68.868 0.011 0.000 1.374 724 T HN 1.349 nan 8.240 nan 0.000 0.523 725 S N -0.635 115.039 115.700 -0.043 0.000 2.537 725 S HA 0.735 5.203 4.470 -0.003 0.000 0.270 725 S C -1.389 173.187 174.600 -0.040 0.000 1.142 725 S CA -0.823 57.350 58.200 -0.045 0.000 0.870 725 S CB 1.764 64.954 63.200 -0.017 0.000 1.112 725 S HN 0.651 nan 8.310 nan 0.000 0.466 726 S N 1.528 117.226 115.700 -0.004 0.000 2.502 726 S HA 0.787 5.255 4.470 -0.003 0.000 0.304 726 S C -0.413 174.229 174.600 0.071 0.000 1.097 726 S CA -0.795 57.430 58.200 0.042 0.000 1.045 726 S CB 0.720 63.953 63.200 0.056 0.000 1.019 726 S HN 0.941 nan 8.310 nan 0.000 0.481 727 I N -0.135 120.400 120.570 -0.058 0.000 2.769 727 I HA 1.031 5.199 4.170 -0.003 0.000 0.298 727 I C -0.126 175.728 176.117 -0.437 0.000 1.128 727 I CA -0.606 60.536 61.300 -0.264 0.000 1.031 727 I CB 1.948 39.832 38.000 -0.193 0.000 1.235 727 I HN 0.726 nan 8.210 nan 0.000 0.423 728 G N 4.034 112.251 108.800 -0.972 0.000 2.634 728 G HA2 0.683 4.641 3.960 -0.003 0.000 0.309 728 G HA3 0.683 4.641 3.960 -0.003 0.000 0.309 728 G C -1.955 172.562 174.900 -0.639 0.000 1.299 728 G CA -0.581 44.084 45.100 -0.724 0.000 0.798 728 G HN 0.953 nan 8.290 nan 0.000 0.490 729 E N -1.213 118.893 120.200 -0.158 0.000 2.433 729 E HA 0.597 4.945 4.350 -0.003 0.000 0.278 729 E C -1.157 175.518 176.600 0.124 0.000 0.976 729 E CA -1.148 55.281 56.400 0.047 0.000 0.793 729 E CB 2.301 32.008 29.700 0.011 0.000 1.311 729 E HN 0.589 nan 8.360 nan 0.000 0.460 730 K N 0.838 121.288 120.400 0.083 0.000 2.274 730 K HA 0.509 4.827 4.320 -0.003 0.000 0.262 730 K C -0.947 175.439 176.600 -0.357 0.000 0.961 730 K CA -0.849 55.330 56.287 -0.180 0.000 0.833 730 K CB 1.954 34.283 32.500 -0.285 0.000 1.102 730 K HN 0.516 nan 8.250 nan 0.000 0.436 731 V N 1.722 121.396 119.914 -0.400 0.000 2.459 731 V HA 0.635 4.753 4.120 -0.003 0.000 0.295 731 V C -1.400 174.425 176.094 -0.448 0.000 1.029 731 V CA -0.756 61.349 62.300 -0.326 0.000 0.874 731 V CB 0.335 32.083 31.823 -0.125 0.000 0.985 731 V HN 0.830 nan 8.190 nan 0.000 0.438 732 W N 2.812 123.993 121.300 -0.199 0.000 2.390 732 W HA 0.607 5.265 4.660 -0.003 0.000 0.312 732 W C -0.024 176.479 176.519 -0.027 0.000 1.123 732 W CA -0.174 57.084 57.345 -0.144 0.000 1.202 732 W CB 1.289 30.606 29.460 -0.238 0.000 1.251 732 W HN 0.683 nan 8.180 nan 0.000 0.511 733 D N 3.324 123.893 120.400 0.282 0.000 2.456 733 D HA 0.090 4.728 4.640 -0.003 0.000 0.287 733 D C -0.562 175.876 176.300 0.230 0.000 1.186 733 D CA -0.243 53.870 54.000 0.188 0.000 0.916 733 D CB -0.003 40.867 40.800 0.118 0.000 1.029 733 D HN 0.426 nan 8.370 nan 0.000 0.498 734 D N 1.688 122.211 120.400 0.205 0.000 2.940 734 D HA 0.049 4.687 4.640 -0.003 0.000 0.366 734 D C -0.270 176.047 176.300 0.028 0.000 1.446 734 D CA -0.488 53.588 54.000 0.126 0.000 0.780 734 D CB 0.041 40.925 40.800 0.139 0.000 1.206 734 D HN -0.009 nan 8.370 nan 0.000 0.454 735 K N 1.457 121.885 120.400 0.048 0.000 3.451 735 K HA -0.240 4.078 4.320 -0.003 0.000 0.273 735 K C -0.054 176.547 176.600 0.002 0.000 0.944 735 K CA 1.085 57.386 56.287 0.023 0.000 0.734 735 K CB -1.740 30.768 32.500 0.012 0.000 1.437 735 K HN 0.560 nan 8.250 nan 0.000 0.454 736 D N 0.715 121.126 120.400 0.018 0.000 2.692 736 D HA -0.226 4.412 4.640 -0.003 0.000 0.233 736 D C -0.007 176.268 176.300 -0.043 0.000 1.172 736 D CA 1.508 55.511 54.000 0.004 0.000 0.636 736 D CB -0.849 39.959 40.800 0.013 0.000 1.028 736 D HN 0.637 nan 8.370 nan 0.000 0.419 737 N N -0.658 117.992 118.700 -0.083 0.000 2.758 737 N HA -0.259 4.479 4.740 -0.003 0.000 0.248 737 N C 0.916 176.343 175.510 -0.138 0.000 1.076 737 N CA 1.395 54.353 53.050 -0.153 0.000 0.696 737 N CB -1.228 37.160 38.487 -0.166 0.000 0.979 737 N HN 0.741 nan 8.380 nan 0.000 0.550 738 Q N -0.349 119.381 119.800 -0.116 0.000 2.062 738 Q HA -0.188 4.150 4.340 -0.003 0.000 0.209 738 Q C 0.026 175.959 176.000 -0.111 0.000 0.996 738 Q CA 2.209 57.960 55.803 -0.087 0.000 0.859 738 Q CB -0.050 28.654 28.738 -0.057 0.000 0.920 738 Q HN 0.488 nan 8.270 nan 0.000 0.415 739 D N -1.198 119.086 120.400 -0.193 0.000 2.336 739 D HA 0.161 4.799 4.640 -0.003 0.000 0.228 739 D C 0.322 176.509 176.300 -0.188 0.000 1.120 739 D CA 0.693 54.583 54.000 -0.183 0.000 0.839 739 D CB 0.045 40.710 40.800 -0.225 0.000 0.932 739 D HN 0.473 nan 8.370 nan 0.000 0.509 740 G N 1.294 109.990 108.800 -0.175 0.000 2.439 740 G HA2 -0.408 3.550 3.960 -0.003 0.000 0.305 740 G HA3 -0.408 3.550 3.960 -0.003 0.000 0.305 740 G C 1.376 176.190 174.900 -0.143 0.000 0.966 740 G CA 0.719 45.733 45.100 -0.143 0.000 0.890 740 G HN 0.214 nan 8.290 nan 0.000 0.513 741 K N -0.529 119.747 120.400 -0.208 0.000 2.393 741 K HA 0.171 4.489 4.320 -0.003 0.000 0.193 741 K C 1.547 178.110 176.600 -0.061 0.000 1.026 741 K CA -0.193 56.031 56.287 -0.104 0.000 1.064 741 K CB 0.202 32.639 32.500 -0.105 0.000 0.833 741 K HN 0.506 nan 8.250 nan 0.000 0.521 742 R N 2.252 122.622 120.500 -0.216 0.000 2.449 742 R HA 0.042 4.380 4.340 -0.003 0.000 0.296 742 R C -2.068 174.006 176.300 -0.376 0.000 1.047 742 R CA -1.105 54.699 56.100 -0.494 0.000 1.018 742 R CB 0.222 30.037 30.300 -0.809 0.000 0.962 742 R HN 0.006 nan 8.270 nan 0.000 0.428 743 P HA 0.028 nan 4.420 nan 0.000 0.274 743 P C -0.279 177.008 177.300 -0.022 0.000 1.256 743 P CA -0.191 62.832 63.100 -0.127 0.000 0.795 743 P CB 0.864 32.530 31.700 -0.056 0.000 1.038 744 E N 0.623 120.854 120.200 0.051 0.000 2.204 744 E HA -0.120 4.228 4.350 -0.003 0.000 0.194 744 E C 0.529 177.265 176.600 0.227 0.000 0.989 744 E CA 1.299 57.760 56.400 0.102 0.000 0.824 744 E CB -0.032 29.690 29.700 0.038 0.000 0.756 744 E HN 0.411 nan 8.360 nan 0.000 0.477 745 K N -0.993 119.562 120.400 0.258 0.000 2.615 745 K HA 0.352 4.670 4.320 -0.003 0.000 0.291 745 K C -1.132 175.651 176.600 0.305 0.000 1.017 745 K CA -0.391 56.110 56.287 0.356 0.000 0.882 745 K CB 0.785 33.383 32.500 0.163 0.000 1.522 745 K HN 0.038 nan 8.250 nan 0.000 0.412 746 V N -2.058 118.041 119.914 0.309 0.000 3.001 746 V HA 0.742 4.860 4.120 -0.003 0.000 0.314 746 V C -0.659 175.487 176.094 0.087 0.000 1.099 746 V CA -0.713 61.683 62.300 0.160 0.000 0.989 746 V CB 1.896 33.773 31.823 0.091 0.000 1.040 746 V HN 0.702 nan 8.190 nan 0.000 0.434 747 S N 2.036 117.760 115.700 0.040 0.000 2.520 747 S HA 0.601 5.069 4.470 -0.003 0.000 0.324 747 S C -0.271 174.321 174.600 -0.013 0.000 1.069 747 S CA -0.391 57.822 58.200 0.021 0.000 1.121 747 S CB 0.981 64.203 63.200 0.036 0.000 0.971 747 S HN 1.462 nan 8.310 nan 0.000 0.463 748 V N 2.740 122.622 119.914 -0.053 0.000 2.481 748 V HA 0.620 4.738 4.120 -0.003 0.000 0.286 748 V C -0.430 175.682 176.094 0.029 0.000 1.042 748 V CA -0.721 61.525 62.300 -0.091 0.000 0.928 748 V CB 1.234 32.856 31.823 -0.335 0.000 0.986 748 V HN 0.674 nan 8.190 nan 0.000 0.462 749 N N 4.075 122.776 118.700 0.002 0.000 2.443 749 N HA 0.546 5.284 4.740 -0.003 0.000 0.295 749 N C -1.015 174.436 175.510 -0.099 0.000 1.076 749 N CA -0.376 52.670 53.050 -0.006 0.000 0.919 749 N CB 2.322 40.801 38.487 -0.012 0.000 1.176 749 N HN 0.785 nan 8.380 nan 0.000 0.487 750 L N 2.175 123.247 121.223 -0.252 0.000 2.296 750 L HA 0.489 4.827 4.340 -0.003 0.000 0.286 750 L C -1.458 175.313 176.870 -0.164 0.000 1.023 750 L CA -0.531 54.056 54.840 -0.422 0.000 0.812 750 L CB 0.813 42.231 42.059 -1.067 0.000 1.223 750 L HN 0.309 nan 8.230 nan 0.000 0.421 751 L N 5.249 126.445 121.223 -0.045 0.000 2.322 751 L HA 0.777 5.115 4.340 -0.003 0.000 0.281 751 L C -0.087 176.833 176.870 0.084 0.000 1.014 751 L CA -0.348 54.499 54.840 0.012 0.000 0.815 751 L CB 1.710 43.769 42.059 -0.000 0.000 1.247 751 L HN 0.741 nan 8.230 nan 0.000 0.421 752 A N 2.787 125.622 122.820 0.026 0.000 2.273 752 A HA 0.504 4.822 4.320 -0.003 0.000 0.320 752 A C 0.354 177.862 177.584 -0.128 0.000 1.358 752 A CA -0.385 51.573 52.037 -0.131 0.000 0.910 752 A CB -0.523 18.436 19.000 -0.067 0.000 1.159 752 A HN 0.924 nan 8.150 nan 0.000 0.526 753 N N 1.614 120.228 118.700 -0.144 0.000 2.727 753 N HA -0.249 4.489 4.740 -0.003 0.000 0.249 753 N C 0.929 176.414 175.510 -0.041 0.000 1.048 753 N CA 1.029 54.039 53.050 -0.067 0.000 0.714 753 N CB -0.754 37.692 38.487 -0.068 0.000 0.959 753 N HN 1.866 nan 8.380 nan 0.000 0.544 754 G N -0.627 108.156 108.800 -0.028 0.000 2.176 754 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.253 754 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.253 754 G C -0.211 174.658 174.900 -0.052 0.000 0.979 754 G CA 0.501 45.575 45.100 -0.042 0.000 0.641 754 G HN 0.533 nan 8.290 nan 0.000 0.530 755 E N 0.566 120.743 120.200 -0.039 0.000 2.166 755 E HA 0.360 4.708 4.350 -0.003 0.000 0.275 755 E C 0.014 176.605 176.600 -0.014 0.000 0.941 755 E CA -0.749 55.635 56.400 -0.027 0.000 0.784 755 E CB 0.752 30.441 29.700 -0.018 0.000 1.115 755 E HN 0.206 nan 8.360 nan 0.000 0.399 756 K N 3.569 123.961 120.400 -0.013 0.000 2.383 756 K HA 0.075 4.393 4.320 -0.003 0.000 0.286 756 K C 0.599 177.196 176.600 -0.005 0.000 1.051 756 K CA 0.032 56.311 56.287 -0.013 0.000 0.974 756 K CB 0.541 33.037 32.500 -0.007 0.000 0.968 756 K HN 0.404 nan 8.250 nan 0.000 0.475 757 V N 0.764 120.669 119.914 -0.014 0.000 3.612 757 V HA 0.344 4.462 4.120 -0.003 0.000 0.268 757 V C -0.003 176.087 176.094 -0.006 0.000 1.365 757 V CA 0.027 62.327 62.300 0.000 0.000 1.044 757 V CB -0.033 31.805 31.823 0.025 0.000 0.820 757 V HN 0.637 nan 8.190 nan 0.000 0.444 758 K N -0.116 120.261 120.400 -0.038 0.000 2.587 758 K HA 0.667 4.985 4.320 -0.003 0.000 0.276 758 K C -1.401 175.247 176.600 0.080 0.000 0.956 758 K CA -0.370 55.934 56.287 0.029 0.000 0.857 758 K CB 2.521 35.056 32.500 0.058 0.000 1.431 758 K HN 0.178 nan 8.250 nan 0.000 0.420 759 T N 1.379 116.040 114.554 0.177 0.000 2.900 759 T HA 0.568 4.916 4.350 -0.003 0.000 0.295 759 T C -1.101 173.719 174.700 0.201 0.000 1.044 759 T CA -0.730 61.482 62.100 0.186 0.000 0.995 759 T CB 1.281 70.204 68.868 0.091 0.000 1.072 759 T HN 0.287 nan 8.240 nan 0.000 0.473 760 L N 1.858 123.166 121.223 0.141 0.000 2.408 760 L HA 0.497 4.835 4.340 -0.003 0.000 0.268 760 L C -1.130 175.729 176.870 -0.019 0.000 0.986 760 L CA -1.002 53.832 54.840 -0.010 0.000 0.820 760 L CB 2.223 44.140 42.059 -0.236 0.000 1.303 760 L HN 0.576 nan 8.230 nan 0.000 0.411 761 D N 2.384 122.777 120.400 -0.012 0.000 2.317 761 D HA 0.342 4.979 4.640 -0.003 0.000 0.234 761 D C -0.545 175.760 176.300 0.009 0.000 1.112 761 D CA 0.031 54.039 54.000 0.013 0.000 0.840 761 D CB 1.966 42.775 40.800 0.016 0.000 1.078 761 D HN -0.036 nan 8.370 nan 0.000 0.486 762 V N 2.871 122.822 119.914 0.062 0.000 2.427 762 V HA 0.561 4.679 4.120 -0.003 0.000 0.286 762 V C 0.812 176.980 176.094 0.123 0.000 1.034 762 V CA -0.436 61.926 62.300 0.104 0.000 0.893 762 V CB 1.431 33.377 31.823 0.206 0.000 0.982 762 V HN 0.734 nan 8.190 nan 0.000 0.452 763 T N 0.324 114.777 114.554 -0.167 0.000 2.724 763 T HA 0.330 4.678 4.350 -0.003 0.000 0.274 763 T C 1.059 175.051 174.700 -1.180 0.000 0.984 763 T CA 0.141 61.889 62.100 -0.587 0.000 1.024 763 T CB 1.561 70.232 68.868 -0.329 0.000 1.320 763 T HN 0.578 nan 8.240 nan 0.000 0.555 764 S N -0.572 114.348 115.700 -1.299 0.000 2.522 764 S HA 0.008 4.476 4.470 -0.003 0.000 0.227 764 S C 1.447 175.731 174.600 -0.527 0.000 0.986 764 S CA 0.139 57.658 58.200 -1.134 0.000 0.929 764 S CB -0.615 62.184 63.200 -0.668 0.000 0.769 764 S HN 0.703 nan 8.310 nan 0.000 0.529 765 E N 1.778 121.746 120.200 -0.387 0.000 2.209 765 E HA -0.128 4.220 4.350 -0.003 0.000 0.196 765 E C 1.427 177.918 176.600 -0.183 0.000 0.993 765 E CA 1.697 57.963 56.400 -0.224 0.000 0.819 765 E CB -0.338 29.260 29.700 -0.171 0.000 0.745 765 E HN 0.889 nan 8.360 nan 0.000 0.477 766 T N -2.377 112.052 114.554 -0.209 0.000 3.129 766 T HA 0.143 4.491 4.350 -0.003 0.000 0.267 766 T C 0.312 174.945 174.700 -0.112 0.000 1.018 766 T CA -0.422 61.600 62.100 -0.130 0.000 0.903 766 T CB 0.068 68.880 68.868 -0.093 0.000 1.067 766 T HN 0.018 nan 8.240 nan 0.000 0.549 767 N N 1.246 119.831 118.700 -0.191 0.000 2.776 767 N HA -0.174 4.564 4.740 -0.003 0.000 0.249 767 N C -0.787 174.774 175.510 0.085 0.000 1.111 767 N CA 0.882 53.875 53.050 -0.095 0.000 0.711 767 N CB -2.068 36.423 38.487 0.006 0.000 1.065 767 N HN 0.836 nan 8.380 nan 0.000 0.556 768 W N -0.961 120.380 121.300 0.068 0.000 4.706 768 W HA -0.239 4.419 4.660 -0.004 0.000 0.366 768 W C 0.291 176.846 176.519 0.060 0.000 1.382 768 W CA 0.443 57.840 57.345 0.085 0.000 0.832 768 W CB -1.816 27.713 29.460 0.115 0.000 2.504 768 W HN 0.094 nan 8.180 nan 0.000 1.403 769 K N 0.573 121.074 120.400 0.168 0.000 2.270 769 K HA 0.585 4.903 4.320 -0.003 0.000 0.255 769 K C -0.281 176.354 176.600 0.058 0.000 0.936 769 K CA -1.017 55.311 56.287 0.067 0.000 0.809 769 K CB 1.561 34.053 32.500 -0.014 0.000 1.131 769 K HN 0.051 nan 8.250 nan 0.000 0.427 770 Y N -0.895 119.370 120.300 -0.059 0.000 2.602 770 Y HA 0.676 5.224 4.550 -0.004 0.000 0.342 770 Y C -0.962 174.831 175.900 -0.179 0.000 1.029 770 Y CA -1.154 56.850 58.100 -0.160 0.000 1.080 770 Y CB 1.799 40.132 38.460 -0.213 0.000 1.284 770 Y HN 0.561 nan 8.280 nan 0.000 0.485 771 E N 1.822 121.916 120.200 -0.176 0.000 2.343 771 E HA 0.380 4.728 4.350 -0.003 0.000 0.286 771 E C -2.411 174.067 176.600 -0.204 0.000 0.915 771 E CA -0.610 55.690 56.400 -0.167 0.000 0.784 771 E CB 1.320 30.943 29.700 -0.129 0.000 1.251 771 E HN 0.618 nan 8.360 nan 0.000 0.407 772 F N 3.074 123.043 119.950 0.031 0.000 2.404 772 F HA 0.469 4.994 4.527 -0.003 0.000 0.354 772 F C 0.488 176.250 175.800 -0.063 0.000 1.122 772 F CA -0.501 57.491 58.000 -0.014 0.000 1.080 772 F CB 1.504 40.475 39.000 -0.048 0.000 1.131 772 F HN 0.218 nan 8.300 nan 0.000 0.471 773 K N 1.388 121.852 120.400 0.106 0.000 2.221 773 K HA 0.361 4.679 4.320 -0.003 0.000 0.243 773 K C -0.780 175.837 176.600 0.028 0.000 0.968 773 K CA -0.628 55.682 56.287 0.038 0.000 0.846 773 K CB 0.978 33.485 32.500 0.011 0.000 1.141 773 K HN 0.516 nan 8.250 nan 0.000 0.434 774 D N 1.401 121.806 120.400 0.008 0.000 2.737 774 D HA -0.181 4.457 4.640 -0.003 0.000 0.238 774 D C -1.077 175.230 176.300 0.011 0.000 1.157 774 D CA 0.761 54.766 54.000 0.008 0.000 0.694 774 D CB -0.737 40.070 40.800 0.011 0.000 1.021 774 D HN 0.090 nan 8.370 nan 0.000 0.420 775 L N 0.931 122.148 121.223 -0.010 0.000 2.325 775 L HA 0.438 4.776 4.340 -0.003 0.000 0.279 775 L C -1.627 175.287 176.870 0.073 0.000 1.054 775 L CA -2.002 52.833 54.840 -0.008 0.000 0.804 775 L CB 0.339 42.273 42.059 -0.209 0.000 1.200 775 L HN -0.119 nan 8.230 nan 0.000 0.436 776 P HA 0.049 nan 4.420 nan 0.000 0.267 776 P C 0.018 177.409 177.300 0.152 0.000 1.205 776 P CA -0.203 62.976 63.100 0.132 0.000 0.765 776 P CB 1.071 32.848 31.700 0.128 0.000 0.828 777 K N 2.311 122.756 120.400 0.075 0.000 2.243 777 K HA -0.026 4.292 4.320 -0.003 0.000 0.201 777 K C -0.072 176.321 176.600 -0.344 0.000 1.051 777 K CA 0.946 57.167 56.287 -0.110 0.000 0.970 777 K CB 0.105 32.489 32.500 -0.193 0.000 0.755 777 K HN 0.457 nan 8.250 nan 0.000 0.465 778 Y N -0.761 119.572 120.300 0.055 0.000 2.602 778 Y HA 0.320 4.868 4.550 -0.003 0.000 0.342 778 Y C -0.999 174.908 175.900 0.012 0.000 1.029 778 Y CA -1.528 56.586 58.100 0.023 0.000 1.080 778 Y CB 1.765 40.245 38.460 0.032 0.000 1.284 778 Y HN -0.133 nan 8.280 nan 0.000 0.485 779 D N 0.919 121.423 120.400 0.173 0.000 2.575 779 D HA 0.257 4.895 4.640 -0.003 0.000 0.250 779 D C -1.039 175.308 176.300 0.079 0.000 1.279 779 D CA -0.466 53.589 54.000 0.091 0.000 0.925 779 D CB 0.692 41.510 40.800 0.029 0.000 1.261 779 D HN 0.693 nan 8.370 nan 0.000 0.567 780 E N 2.373 122.610 120.200 0.060 0.000 2.389 780 E HA -0.223 4.125 4.350 -0.003 0.000 0.243 780 E C 0.895 177.506 176.600 0.017 0.000 1.154 780 E CA 0.696 57.114 56.400 0.029 0.000 0.723 780 E CB -1.316 28.397 29.700 0.022 0.000 1.261 780 E HN 0.955 nan 8.360 nan 0.000 0.390 781 G N -0.381 108.427 108.800 0.013 0.000 2.234 781 G HA2 -0.376 3.582 3.960 -0.003 0.000 0.260 781 G HA3 -0.376 3.582 3.960 -0.003 0.000 0.260 781 G C 0.270 175.203 174.900 0.056 0.000 0.987 781 G CA 0.816 45.889 45.100 -0.044 0.000 0.625 781 G HN 0.256 nan 8.290 nan 0.000 0.532 782 K N 0.503 120.987 120.400 0.141 0.000 2.138 782 K HA 0.460 4.777 4.320 -0.003 0.000 0.263 782 K C 0.171 176.921 176.600 0.250 0.000 0.965 782 K CA -0.752 55.641 56.287 0.177 0.000 0.868 782 K CB 1.464 34.008 32.500 0.074 0.000 1.083 782 K HN 0.098 nan 8.250 nan 0.000 0.443 783 K N 3.067 123.578 120.400 0.185 0.000 2.379 783 K HA 0.135 4.453 4.320 -0.003 0.000 0.284 783 K C -0.273 176.261 176.600 -0.111 0.000 1.044 783 K CA -0.149 56.099 56.287 -0.065 0.000 0.974 783 K CB 0.367 32.817 32.500 -0.083 0.000 0.962 783 K HN 0.464 nan 8.250 nan 0.000 0.474 784 I N 3.898 124.336 120.570 -0.219 0.000 2.533 784 I HA -0.017 4.151 4.170 -0.003 0.000 0.284 784 I C 0.715 176.607 176.117 -0.375 0.000 1.109 784 I CA 0.121 61.217 61.300 -0.341 0.000 1.412 784 I CB 0.720 38.374 38.000 -0.576 0.000 1.396 784 I HN 0.423 nan 8.210 nan 0.000 0.543 785 E N 6.688 126.723 120.200 -0.275 0.000 2.044 785 E HA 0.187 4.535 4.350 -0.003 0.000 0.282 785 E C -1.238 175.250 176.600 -0.187 0.000 1.031 785 E CA -0.372 55.941 56.400 -0.145 0.000 0.824 785 E CB 0.583 30.273 29.700 -0.017 0.000 1.076 785 E HN 0.240 nan 8.360 nan 0.000 0.395 786 Y N 1.304 121.596 120.300 -0.013 0.000 2.308 786 Y HA 0.230 4.778 4.550 -0.003 0.000 0.329 786 Y C 1.123 177.014 175.900 -0.015 0.000 1.111 786 Y CA -0.316 57.766 58.100 -0.031 0.000 1.179 786 Y CB 1.333 39.764 38.460 -0.047 0.000 1.201 786 Y HN 0.259 nan 8.280 nan 0.000 0.483 787 T N -0.303 114.341 114.554 0.150 0.000 2.838 787 T HA 0.827 5.175 4.350 -0.003 0.000 0.292 787 T C -0.857 173.872 174.700 0.049 0.000 1.113 787 T CA -0.951 61.201 62.100 0.086 0.000 1.008 787 T CB 1.226 70.127 68.868 0.056 0.000 1.259 787 T HN 0.559 nan 8.240 nan 0.000 0.520 788 V N -1.240 118.698 119.914 0.040 0.000 2.876 788 V HA 0.977 5.094 4.120 -0.003 0.000 0.312 788 V C -0.305 175.784 176.094 -0.007 0.000 1.085 788 V CA -0.576 61.732 62.300 0.012 0.000 0.945 788 V CB 1.255 33.113 31.823 0.059 0.000 1.017 788 V HN 1.466 nan 8.190 nan 0.000 0.428 789 T N -0.260 114.278 114.554 -0.027 0.000 2.887 789 T HA 0.774 5.122 4.350 -0.003 0.000 0.292 789 T C -0.898 173.779 174.700 -0.038 0.000 1.087 789 T CA -0.545 61.538 62.100 -0.028 0.000 1.009 789 T CB 2.355 71.212 68.868 -0.018 0.000 1.203 789 T HN 1.163 nan 8.240 nan 0.000 0.518 790 E N 0.457 120.640 120.200 -0.029 0.000 2.246 790 E HA 0.350 4.698 4.350 -0.003 0.000 0.266 790 E C -1.303 175.305 176.600 0.014 0.000 0.880 790 E CA -0.716 55.666 56.400 -0.030 0.000 0.762 790 E CB 1.320 30.981 29.700 -0.066 0.000 1.180 790 E HN 0.581 nan 8.360 nan 0.000 0.416 791 D N 2.487 122.904 120.400 0.028 0.000 2.443 791 D HA -0.053 4.585 4.640 -0.003 0.000 0.239 791 D C 0.009 176.369 176.300 0.101 0.000 1.136 791 D CA 0.330 54.372 54.000 0.071 0.000 0.879 791 D CB 0.395 41.234 40.800 0.065 0.000 1.195 791 D HN 0.432 nan 8.370 nan 0.000 0.443 792 H N 1.377 120.473 119.070 0.044 0.000 3.140 792 H HA 0.009 4.563 4.556 -0.003 0.000 0.316 792 H C -0.889 174.487 175.328 0.081 0.000 0.986 792 H CA 0.179 56.265 56.048 0.062 0.000 1.397 792 H CB 0.462 30.268 29.762 0.075 0.000 1.377 792 H HN -0.037 nan 8.280 nan 0.000 0.585 793 V N 7.266 126.920 119.914 -0.434 0.000 2.417 793 V HA 0.061 4.179 4.120 -0.003 0.000 0.291 793 V C 0.461 176.256 176.094 -0.499 0.000 1.024 793 V CA -0.949 61.163 62.300 -0.313 0.000 0.861 793 V CB 1.454 33.234 31.823 -0.072 0.000 0.985 793 V HN 0.687 nan 8.190 nan 0.000 0.436 794 K N 3.783 124.014 120.400 -0.280 0.000 2.453 794 K HA -0.011 4.307 4.320 -0.003 0.000 0.280 794 K C 0.249 176.956 176.600 0.178 0.000 1.045 794 K CA 0.721 56.976 56.287 -0.054 0.000 1.059 794 K CB 0.010 32.548 32.500 0.062 0.000 0.901 794 K HN 0.854 nan 8.250 nan 0.000 0.475 795 D N 2.098 122.598 120.400 0.167 0.000 3.090 795 D HA -0.247 4.390 4.640 -0.003 0.000 0.215 795 D C -0.994 175.328 176.300 0.037 0.000 1.140 795 D CA 1.133 55.192 54.000 0.099 0.000 0.937 795 D CB -1.416 39.432 40.800 0.080 0.000 1.108 795 D HN 0.439 nan 8.370 nan 0.000 0.420 796 Y N -0.447 119.902 120.300 0.081 0.000 2.499 796 Y HA 0.449 4.997 4.550 -0.003 0.000 0.347 796 Y C 0.665 176.608 175.900 0.071 0.000 0.987 796 Y CA -0.556 57.612 58.100 0.113 0.000 1.044 796 Y CB 2.010 40.581 38.460 0.184 0.000 1.245 796 Y HN -0.350 nan 8.280 nan 0.000 0.461 797 T N 2.582 117.242 114.554 0.176 0.000 2.770 797 T HA 0.314 4.662 4.350 -0.003 0.000 0.297 797 T C -0.285 174.466 174.700 0.084 0.000 0.997 797 T CA -0.611 61.550 62.100 0.102 0.000 0.949 797 T CB 0.284 69.177 68.868 0.041 0.000 0.941 797 T HN 0.518 nan 8.240 nan 0.000 0.457 798 T N 3.968 118.557 114.554 0.058 0.000 2.897 798 T HA 0.322 4.670 4.350 -0.003 0.000 0.294 798 T C -0.246 174.435 174.700 -0.031 0.000 1.004 798 T CA -0.602 61.498 62.100 0.001 0.000 1.106 798 T CB 0.784 69.646 68.868 -0.011 0.000 0.949 798 T HN 0.551 nan 8.240 nan 0.000 0.520 799 D N 2.113 122.482 120.400 -0.051 0.000 2.787 799 D HA 0.390 5.028 4.640 -0.003 0.000 0.246 799 D C -1.102 175.159 176.300 -0.065 0.000 1.150 799 D CA -0.506 53.457 54.000 -0.061 0.000 0.864 799 D CB 1.415 42.185 40.800 -0.049 0.000 1.481 799 D HN 0.390 nan 8.370 nan 0.000 0.509 800 I N 3.146 123.676 120.570 -0.067 0.000 2.389 800 I HA 0.299 4.467 4.170 -0.003 0.000 0.288 800 I C -0.279 175.814 176.117 -0.040 0.000 0.999 800 I CA -0.652 60.618 61.300 -0.049 0.000 1.129 800 I CB 1.650 39.623 38.000 -0.046 0.000 1.288 800 I HN 0.266 nan 8.210 nan 0.000 0.444 801 N N 4.805 123.491 118.700 -0.024 0.000 2.573 801 N HA 0.560 5.298 4.740 -0.003 0.000 0.262 801 N C 0.358 175.868 175.510 0.001 0.000 1.029 801 N CA 0.289 53.329 53.050 -0.018 0.000 0.882 801 N CB 1.035 39.510 38.487 -0.021 0.000 1.204 801 N HN 0.862 nan 8.380 nan 0.000 0.519 802 G N 1.972 110.777 108.800 0.008 0.000 2.565 802 G HA2 -0.389 3.569 3.960 -0.003 0.000 0.295 802 G HA3 -0.389 3.569 3.960 -0.003 0.000 0.295 802 G C 0.735 175.668 174.900 0.055 0.000 1.165 802 G CA 0.736 45.851 45.100 0.025 0.000 0.977 802 G HN 0.768 nan 8.290 nan 0.000 0.546 803 T N -2.020 112.573 114.554 0.066 0.000 3.105 803 T HA 0.481 4.829 4.350 -0.003 0.000 0.253 803 T C 0.730 175.515 174.700 0.141 0.000 1.047 803 T CA 1.258 63.442 62.100 0.139 0.000 0.944 803 T CB 0.332 69.257 68.868 0.096 0.000 1.016 803 T HN 0.718 nan 8.240 nan 0.000 0.544 804 T N 3.189 117.780 114.554 0.062 0.000 2.728 804 T HA 0.548 4.895 4.350 -0.003 0.000 0.296 804 T C -0.154 174.553 174.700 0.012 0.000 0.940 804 T CA -0.399 61.721 62.100 0.033 0.000 1.013 804 T CB 0.407 69.272 68.868 -0.005 0.000 0.912 804 T HN 0.324 nan 8.240 nan 0.000 0.484 805 I N 3.452 124.022 120.570 0.001 0.000 2.312 805 I HA 0.278 4.446 4.170 -0.003 0.000 0.290 805 I C 0.458 176.471 176.117 -0.173 0.000 1.008 805 I CA -0.450 60.804 61.300 -0.078 0.000 1.226 805 I CB 1.299 39.242 38.000 -0.095 0.000 1.371 805 I HN 0.458 nan 8.210 nan 0.000 0.468 806 T N 5.382 119.844 114.554 -0.153 0.000 2.779 806 T HA 0.369 4.716 4.350 -0.003 0.000 0.280 806 T C -0.254 174.347 174.700 -0.165 0.000 0.987 806 T CA -0.742 61.255 62.100 -0.172 0.000 0.966 806 T CB 0.694 69.510 68.868 -0.086 0.000 0.933 806 T HN 0.399 nan 8.240 nan 0.000 0.442 807 N N 2.871 121.436 118.700 -0.224 0.000 2.407 807 N HA 0.339 5.077 4.740 -0.003 0.000 0.277 807 N C -0.628 175.061 175.510 0.298 0.000 0.995 807 N CA -0.689 52.350 53.050 -0.019 0.000 0.903 807 N CB 2.378 40.687 38.487 -0.295 0.000 1.218 807 N HN 0.452 nan 8.380 nan 0.000 0.487 808 K N 2.011 122.582 120.400 0.285 0.000 2.182 808 K HA 0.222 4.540 4.320 -0.003 0.000 0.262 808 K C -1.032 175.609 176.600 0.067 0.000 0.957 808 K CA -0.572 55.836 56.287 0.202 0.000 0.842 808 K CB 0.734 33.282 32.500 0.080 0.000 1.099 808 K HN 0.296 nan 8.250 nan 0.000 0.438 809 Y N 3.492 123.633 120.300 -0.265 0.000 2.496 809 Y HA 0.190 4.738 4.550 -0.003 0.000 0.334 809 Y C -0.505 175.203 175.900 -0.320 0.000 1.080 809 Y CA 0.367 58.067 58.100 -0.666 0.000 1.355 809 Y CB 0.460 38.618 38.460 -0.503 0.000 1.193 809 Y HN 0.638 nan 8.280 nan 0.000 0.523 810 T N 5.687 119.837 114.554 -0.673 0.000 3.135 810 T HA 0.361 4.709 4.350 -0.003 0.000 0.357 810 T C -2.987 171.402 174.700 -0.518 0.000 1.112 810 T CA -2.108 59.708 62.100 -0.473 0.000 1.290 810 T CB 0.907 69.652 68.868 -0.206 0.000 1.018 810 T HN 0.329 nan 8.240 nan 0.000 0.527 811 P HA 0.221 nan 4.420 nan 0.000 0.258 811 P C 1.309 178.490 177.300 -0.198 0.000 1.172 811 P CA 1.534 64.368 63.100 -0.443 0.000 0.762 811 P CB -0.019 31.460 31.700 -0.367 0.000 0.764 812 G N 1.865 110.602 108.800 -0.104 0.000 2.168 812 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.263 812 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.263 812 G C -0.112 174.786 174.900 -0.003 0.000 0.977 812 G CA -0.173 44.911 45.100 -0.027 0.000 0.659 812 G HN 0.538 nan 8.290 nan 0.000 0.533 813 E N 0.107 120.293 120.200 -0.023 0.000 2.314 813 E HA 0.674 5.021 4.350 -0.003 0.000 0.272 813 E C 0.212 176.837 176.600 0.043 0.000 0.884 813 E CA 0.172 56.575 56.400 0.005 0.000 0.753 813 E CB 2.132 31.814 29.700 -0.030 0.000 1.213 813 E HN 0.551 nan 8.360 nan 0.000 0.432 814 T N -1.699 112.897 114.554 0.070 0.000 2.618 814 T HA 0.703 5.051 4.350 -0.003 0.000 0.286 814 T C -0.033 174.692 174.700 0.041 0.000 1.027 814 T CA -0.739 61.432 62.100 0.118 0.000 1.063 814 T CB 1.041 70.091 68.868 0.304 0.000 1.440 814 T HN 0.397 nan 8.240 nan 0.000 0.505 815 S N -0.574 115.163 115.700 0.062 0.000 2.715 815 S HA 0.907 5.375 4.470 -0.003 0.000 0.307 815 S C -0.802 173.793 174.600 -0.008 0.000 1.119 815 S CA -0.864 57.346 58.200 0.016 0.000 0.937 815 S CB 1.465 64.681 63.200 0.026 0.000 1.150 815 S HN 1.494 nan 8.310 nan 0.000 0.521 816 A N 0.587 123.423 122.820 0.027 0.000 2.393 816 A HA 0.790 5.108 4.320 -0.003 0.000 0.306 816 A C -0.583 177.052 177.584 0.084 0.000 1.050 816 A CA -0.701 51.377 52.037 0.068 0.000 0.724 816 A CB 1.519 20.585 19.000 0.110 0.000 1.248 816 A HN 0.722 nan 8.150 nan 0.000 0.424 817 T N 1.761 116.340 114.554 0.042 0.000 2.824 817 T HA 0.599 4.947 4.350 -0.003 0.000 0.282 817 T C -0.467 174.228 174.700 -0.008 0.000 0.993 817 T CA -0.324 61.751 62.100 -0.041 0.000 0.967 817 T CB 1.225 70.064 68.868 -0.048 0.000 0.960 817 T HN 0.715 nan 8.240 nan 0.000 0.441 818 V N 2.331 122.205 119.914 -0.068 0.000 2.715 818 V HA 0.850 4.968 4.120 -0.003 0.000 0.310 818 V C -0.040 176.037 176.094 -0.029 0.000 1.054 818 V CA -0.806 61.484 62.300 -0.016 0.000 0.928 818 V CB 2.034 33.867 31.823 0.017 0.000 1.007 818 V HN 0.934 nan 8.190 nan 0.000 0.437 819 T N 2.505 117.048 114.554 -0.018 0.000 2.933 819 T HA 0.508 4.856 4.350 -0.003 0.000 0.305 819 T C -0.887 173.777 174.700 -0.060 0.000 1.092 819 T CA -0.718 61.377 62.100 -0.008 0.000 1.008 819 T CB 2.028 70.889 68.868 -0.012 0.000 1.102 819 T HN 0.727 nan 8.240 nan 0.000 0.469 820 K N 2.381 122.747 120.400 -0.056 0.000 2.183 820 K HA 0.540 4.858 4.320 -0.003 0.000 0.274 820 K C -0.636 175.718 176.600 -0.410 0.000 1.009 820 K CA -0.619 55.498 56.287 -0.283 0.000 0.888 820 K CB 0.709 33.016 32.500 -0.321 0.000 1.078 820 K HN 0.481 nan 8.250 nan 0.000 0.459 821 N N 4.072 122.483 118.700 -0.481 0.000 2.476 821 N HA 0.260 4.998 4.740 -0.003 0.000 0.257 821 N C -1.656 173.578 175.510 -0.460 0.000 0.970 821 N CA -0.499 52.334 53.050 -0.363 0.000 0.938 821 N CB 0.406 38.771 38.487 -0.205 0.000 1.144 821 N HN 0.485 nan 8.380 nan 0.000 0.500 822 W N 2.403 123.552 121.300 -0.252 0.000 2.311 822 W HA 0.215 4.873 4.660 -0.003 0.000 0.317 822 W C -0.008 176.467 176.519 -0.074 0.000 1.065 822 W CA -0.793 56.424 57.345 -0.213 0.000 1.364 822 W CB 0.865 30.105 29.460 -0.368 0.000 1.233 822 W HN 0.422 nan 8.180 nan 0.000 0.409 823 D N 4.135 124.685 120.400 0.250 0.000 2.499 823 D HA 0.078 4.716 4.640 -0.003 0.000 0.225 823 D C -0.379 176.073 176.300 0.253 0.000 1.124 823 D CA -0.094 54.016 54.000 0.184 0.000 0.938 823 D CB 0.213 41.085 40.800 0.120 0.000 1.014 823 D HN 0.408 nan 8.370 nan 0.000 0.517 824 D N 1.326 121.853 120.400 0.210 0.000 3.279 824 D HA 0.054 4.692 4.640 -0.003 0.000 0.336 824 D C -0.489 175.854 176.300 0.071 0.000 1.512 824 D CA -0.635 53.468 54.000 0.170 0.000 0.754 824 D CB -1.608 39.295 40.800 0.172 0.000 1.278 824 D HN 0.212 nan 8.370 nan 0.000 0.553 825 N N 1.986 120.727 118.700 0.067 0.000 2.705 825 N HA -0.251 4.487 4.740 -0.003 0.000 0.255 825 N C -0.559 174.955 175.510 0.007 0.000 1.008 825 N CA 0.835 53.907 53.050 0.036 0.000 0.742 825 N CB -0.968 37.544 38.487 0.041 0.000 0.906 825 N HN 0.375 nan 8.380 nan 0.000 0.541 826 N N -0.413 118.289 118.700 0.003 0.000 2.735 826 N HA -0.255 4.483 4.740 -0.003 0.000 0.248 826 N C -0.137 175.335 175.510 -0.063 0.000 1.083 826 N CA 1.252 54.288 53.050 -0.023 0.000 0.703 826 N CB -0.992 37.489 38.487 -0.009 0.000 1.005 826 N HN 0.792 nan 8.380 nan 0.000 0.550 827 N N -0.073 118.569 118.700 -0.098 0.000 2.735 827 N HA -0.265 4.473 4.740 -0.003 0.000 0.248 827 N C 1.257 176.688 175.510 -0.130 0.000 1.083 827 N CA 1.732 54.682 53.050 -0.166 0.000 0.703 827 N CB -0.812 37.551 38.487 -0.205 0.000 1.005 827 N HN 0.769 nan 8.380 nan 0.000 0.550 828 Q N -1.723 118.025 119.800 -0.086 0.000 2.181 828 Q HA -0.137 4.201 4.340 -0.003 0.000 0.205 828 Q C 1.014 176.976 176.000 -0.064 0.000 0.980 828 Q CA 1.793 57.564 55.803 -0.054 0.000 0.862 828 Q CB -0.222 28.505 28.738 -0.019 0.000 0.905 828 Q HN 0.412 nan 8.270 nan 0.000 0.429 829 D N 0.211 120.550 120.400 -0.102 0.000 2.349 829 D HA 0.103 4.741 4.640 -0.003 0.000 0.224 829 D C 0.439 176.660 176.300 -0.131 0.000 1.029 829 D CA 0.947 54.892 54.000 -0.090 0.000 0.879 829 D CB -0.099 40.670 40.800 -0.051 0.000 0.906 829 D HN 0.532 nan 8.370 nan 0.000 0.528 830 G N 1.468 110.171 108.800 -0.161 0.000 2.323 830 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.292 830 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.292 830 G C 1.048 175.862 174.900 -0.144 0.000 1.040 830 G CA 0.303 45.319 45.100 -0.139 0.000 0.942 830 G HN 0.242 nan 8.290 nan 0.000 0.506 831 K N -0.738 119.530 120.400 -0.221 0.000 2.374 831 K HA 0.123 4.441 4.320 -0.003 0.000 0.202 831 K C 1.252 177.804 176.600 -0.080 0.000 1.040 831 K CA -0.407 55.804 56.287 -0.127 0.000 1.085 831 K CB 0.590 33.006 32.500 -0.140 0.000 0.873 831 K HN 0.576 nan 8.250 nan 0.000 0.539 832 R N 3.203 123.565 120.500 -0.230 0.000 2.442 832 R HA 0.084 4.422 4.340 -0.003 0.000 0.291 832 R C -2.111 173.954 176.300 -0.392 0.000 1.069 832 R CA -0.973 54.827 56.100 -0.499 0.000 1.022 832 R CB 0.384 30.208 30.300 -0.793 0.000 0.976 832 R HN -0.107 nan 8.270 nan 0.000 0.443 833 P HA 0.028 nan 4.420 nan 0.000 0.272 833 P C 0.116 177.398 177.300 -0.031 0.000 1.240 833 P CA -0.185 62.844 63.100 -0.119 0.000 0.791 833 P CB 0.893 32.591 31.700 -0.004 0.000 0.978 834 T N -2.803 111.778 114.554 0.046 0.000 3.088 834 T HA 0.077 4.425 4.350 -0.003 0.000 0.259 834 T C 0.508 175.291 174.700 0.138 0.000 1.122 834 T CA 0.173 62.325 62.100 0.087 0.000 1.095 834 T CB -0.260 68.615 68.868 0.013 0.000 0.930 834 T HN 0.726 nan 8.240 nan 0.000 0.508 835 E N 0.459 120.780 120.200 0.201 0.000 2.396 835 E HA 0.578 4.926 4.350 -0.003 0.000 0.280 835 E C -1.347 175.417 176.600 0.274 0.000 1.065 835 E CA -1.394 55.122 56.400 0.194 0.000 0.831 835 E CB 1.306 31.013 29.700 0.011 0.000 1.272 835 E HN 0.413 nan 8.360 nan 0.000 0.443 836 I N -1.828 118.923 120.570 0.302 0.000 3.191 836 I HA 0.680 4.848 4.170 -0.003 0.000 0.313 836 I C -1.468 174.736 176.117 0.146 0.000 1.193 836 I CA -1.157 60.282 61.300 0.231 0.000 0.968 836 I CB 2.500 40.664 38.000 0.273 0.000 1.262 836 I HN 0.543 nan 8.210 nan 0.000 0.456 837 K N 2.681 123.148 120.400 0.111 0.000 2.345 837 K HA 0.750 5.068 4.320 -0.003 0.000 0.255 837 K C -1.299 175.364 176.600 0.105 0.000 0.934 837 K CA -0.724 55.619 56.287 0.093 0.000 0.801 837 K CB 2.288 34.834 32.500 0.076 0.000 1.137 837 K HN 0.694 nan 8.250 nan 0.000 0.424 838 V N -0.224 119.775 119.914 0.141 0.000 2.864 838 V HA 0.673 4.791 4.120 -0.003 0.000 0.314 838 V C -0.974 175.278 176.094 0.263 0.000 1.073 838 V CA -0.765 61.646 62.300 0.184 0.000 0.956 838 V CB 1.727 33.677 31.823 0.212 0.000 1.023 838 V HN 0.951 nan 8.190 nan 0.000 0.435 839 E N 1.838 122.182 120.200 0.240 0.000 2.317 839 E HA 0.601 4.949 4.350 -0.003 0.000 0.270 839 E C -1.909 174.786 176.600 0.158 0.000 0.885 839 E CA -1.045 55.470 56.400 0.192 0.000 0.760 839 E CB 2.489 32.330 29.700 0.236 0.000 1.227 839 E HN 0.828 nan 8.360 nan 0.000 0.434 840 L N 3.857 124.954 121.223 -0.211 0.000 2.326 840 L HA 0.389 4.727 4.340 -0.003 0.000 0.278 840 L C -1.641 175.271 176.870 0.069 0.000 1.092 840 L CA -0.045 54.649 54.840 -0.243 0.000 0.810 840 L CB 0.396 41.928 42.059 -0.879 0.000 1.153 840 L HN 0.471 nan 8.230 nan 0.000 0.439 841 Y N 2.870 123.133 120.300 -0.062 0.000 2.391 841 Y HA 0.472 5.020 4.550 -0.003 0.000 0.341 841 Y C -0.473 175.423 175.900 -0.007 0.000 0.965 841 Y CA -0.899 57.182 58.100 -0.032 0.000 1.067 841 Y CB 1.718 40.159 38.460 -0.032 0.000 1.199 841 Y HN 0.586 nan 8.280 nan 0.000 0.450 842 Q N 1.458 121.259 119.800 0.002 0.000 2.341 842 Q HA 0.459 4.797 4.340 -0.003 0.000 0.268 842 Q C -1.053 174.833 176.000 -0.190 0.000 1.013 842 Q CA -0.855 54.802 55.803 -0.243 0.000 0.798 842 Q CB 1.732 30.263 28.738 -0.344 0.000 1.253 842 Q HN 0.686 nan 8.270 nan 0.000 0.457 843 D N 2.287 122.568 120.400 -0.199 0.000 3.041 843 D HA -0.197 4.441 4.640 -0.003 0.000 0.220 843 D C 0.830 177.105 176.300 -0.040 0.000 1.157 843 D CA 1.978 55.906 54.000 -0.120 0.000 0.876 843 D CB -1.245 39.478 40.800 -0.129 0.000 1.107 843 D HN 1.188 nan 8.370 nan 0.000 0.422 844 G N -1.469 107.343 108.800 0.020 0.000 2.176 844 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.232 844 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.232 844 G C 0.113 175.109 174.900 0.160 0.000 0.986 844 G CA 0.455 45.611 45.100 0.094 0.000 0.643 844 G HN 0.319 nan 8.290 nan 0.000 0.522 845 K N 0.553 120.983 120.400 0.050 0.000 2.164 845 K HA 0.798 5.116 4.320 -0.003 0.000 0.258 845 K C 0.299 176.657 176.600 -0.404 0.000 0.951 845 K CA -0.203 56.038 56.287 -0.076 0.000 0.844 845 K CB 1.745 34.186 32.500 -0.098 0.000 1.099 845 K HN 0.790 nan 8.250 nan 0.000 0.435 846 A N 1.515 123.893 122.820 -0.736 0.000 2.491 846 A HA 0.124 4.442 4.320 -0.003 0.000 0.261 846 A C 1.271 178.504 177.584 -0.585 0.000 1.101 846 A CA 0.202 51.484 52.037 -1.259 0.000 0.772 846 A CB -0.331 18.148 19.000 -0.867 0.000 1.043 846 A HN 0.799 nan 8.150 nan 0.000 0.501 847 T N 0.114 114.365 114.554 -0.504 0.000 3.043 847 T HA 0.340 4.688 4.350 -0.003 0.000 0.263 847 T C 1.465 176.025 174.700 -0.233 0.000 1.094 847 T CA 1.194 63.127 62.100 -0.279 0.000 1.127 847 T CB -0.119 68.616 68.868 -0.221 0.000 0.905 847 T HN 2.310 nan 8.240 nan 0.000 0.490 848 G N 1.510 110.158 108.800 -0.254 0.000 2.195 848 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.246 848 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.246 848 G C 0.006 174.825 174.900 -0.136 0.000 0.984 848 G CA -0.017 44.987 45.100 -0.159 0.000 0.633 848 G HN 0.647 nan 8.290 nan 0.000 0.525 849 K N 2.118 122.382 120.400 -0.227 0.000 2.316 849 K HA 0.469 4.787 4.320 -0.003 0.000 0.289 849 K C 0.474 176.964 176.600 -0.183 0.000 1.070 849 K CA 0.554 56.685 56.287 -0.260 0.000 0.928 849 K CB 1.096 33.236 32.500 -0.600 0.000 1.039 849 K HN 0.479 nan 8.250 nan 0.000 0.480 850 T N -1.208 113.404 114.554 0.096 0.000 2.926 850 T HA 0.818 5.166 4.350 -0.003 0.000 0.289 850 T C -0.638 174.270 174.700 0.346 0.000 1.054 850 T CA -1.036 61.203 62.100 0.231 0.000 1.015 850 T CB 2.062 70.999 68.868 0.116 0.000 1.167 850 T HN 0.536 nan 8.240 nan 0.000 0.526 851 A N 1.133 124.093 122.820 0.234 0.000 2.547 851 A HA 0.668 4.986 4.320 -0.003 0.000 0.297 851 A C -1.261 176.288 177.584 -0.059 0.000 1.056 851 A CA -0.897 51.085 52.037 -0.091 0.000 0.688 851 A CB 1.299 20.036 19.000 -0.438 0.000 1.282 851 A HN 0.766 nan 8.150 nan 0.000 0.400 852 I N 2.782 123.279 120.570 -0.122 0.000 2.312 852 I HA 0.310 4.478 4.170 -0.003 0.000 0.290 852 I C -0.490 175.569 176.117 -0.096 0.000 1.008 852 I CA -0.177 61.085 61.300 -0.064 0.000 1.226 852 I CB 0.736 38.698 38.000 -0.063 0.000 1.371 852 I HN 0.504 nan 8.210 nan 0.000 0.468 853 L N 7.751 128.959 121.223 -0.024 0.000 2.289 853 L HA 0.446 4.784 4.340 -0.003 0.000 0.285 853 L C -0.183 176.506 176.870 -0.302 0.000 1.049 853 L CA -0.462 54.354 54.840 -0.040 0.000 0.804 853 L CB 1.114 43.299 42.059 0.209 0.000 1.195 853 L HN 0.693 nan 8.230 nan 0.000 0.428 854 N N -0.087 118.126 118.700 -0.811 0.000 3.277 854 N HA 0.121 4.859 4.740 -0.003 0.000 0.278 854 N C 0.122 174.630 175.510 -1.671 0.000 1.544 854 N CA -0.862 51.289 53.050 -1.498 0.000 0.869 854 N CB 0.614 38.713 38.487 -0.647 0.000 1.584 854 N HN 0.339 nan 8.380 nan 0.000 0.564 855 E N -0.169 119.321 120.200 -1.184 0.000 2.204 855 E HA -0.140 4.208 4.350 -0.003 0.000 0.195 855 E C 1.274 177.667 176.600 -0.345 0.000 0.990 855 E CA 1.961 58.014 56.400 -0.578 0.000 0.821 855 E CB -0.266 29.346 29.700 -0.147 0.000 0.750 855 E HN 0.590 nan 8.360 nan 0.000 0.477 856 S N 0.530 116.038 115.700 -0.319 0.000 2.368 856 S HA -0.191 4.277 4.470 -0.003 0.000 0.224 856 S C 1.408 175.906 174.600 -0.171 0.000 1.029 856 S CA 1.119 59.203 58.200 -0.192 0.000 0.988 856 S CB -0.686 62.419 63.200 -0.159 0.000 0.838 856 S HN 0.459 nan 8.310 nan 0.000 0.462 857 N N 0.912 119.480 118.700 -0.221 0.000 2.295 857 N HA 0.194 4.932 4.740 -0.003 0.000 0.221 857 N C -0.408 175.028 175.510 -0.122 0.000 1.129 857 N CA 0.048 53.012 53.050 -0.144 0.000 0.836 857 N CB -1.001 37.416 38.487 -0.117 0.000 1.040 857 N HN 0.390 nan 8.380 nan 0.000 0.494 858 N N -1.059 117.549 118.700 -0.153 0.000 2.725 858 N HA -0.219 4.519 4.740 -0.003 0.000 0.249 858 N C -1.153 174.438 175.510 0.136 0.000 1.103 858 N CA 0.974 54.017 53.050 -0.012 0.000 0.707 858 N CB -1.948 36.565 38.487 0.042 0.000 1.043 858 N HN 0.605 nan 8.380 nan 0.000 0.553 859 W N -2.708 118.604 121.300 0.020 0.000 5.538 859 W HA -0.276 4.382 4.660 -0.003 0.000 0.377 859 W C 0.477 176.980 176.519 -0.027 0.000 1.406 859 W CA 0.896 58.251 57.345 0.017 0.000 0.940 859 W CB -1.983 27.509 29.460 0.055 0.000 2.536 859 W HN 0.301 nan 8.180 nan 0.000 1.504 860 T N -1.005 113.602 114.554 0.087 0.000 2.916 860 T HA 0.566 4.913 4.350 -0.003 0.000 0.305 860 T C -1.268 173.423 174.700 -0.015 0.000 1.119 860 T CA -0.469 61.647 62.100 0.027 0.000 1.008 860 T CB 1.797 70.671 68.868 0.011 0.000 1.129 860 T HN 0.271 nan 8.240 nan 0.000 0.480 861 H N 1.362 120.287 119.070 -0.242 0.000 3.046 861 H HA 0.464 5.018 4.556 -0.003 0.000 0.363 861 H C -1.660 173.361 175.328 -0.512 0.000 1.203 861 H CA -0.387 55.416 56.048 -0.407 0.000 1.169 861 H CB 2.343 31.762 29.762 -0.571 0.000 1.851 861 H HN 0.635 nan 8.280 nan 0.000 0.546 862 T N 4.310 118.185 114.554 -1.132 0.000 2.847 862 T HA 0.200 4.548 4.350 -0.003 0.000 0.291 862 T C -0.455 173.808 174.700 -0.728 0.000 0.998 862 T CA -0.622 61.052 62.100 -0.710 0.000 0.967 862 T CB 0.537 69.186 68.868 -0.366 0.000 0.954 862 T HN 0.243 nan 8.240 nan 0.000 0.441 863 W N 3.058 124.237 121.300 -0.202 0.000 2.375 863 W HA 0.497 5.155 4.660 -0.004 0.000 0.336 863 W C 0.889 177.344 176.519 -0.106 0.000 1.160 863 W CA -0.662 56.628 57.345 -0.093 0.000 1.266 863 W CB 1.207 30.658 29.460 -0.016 0.000 1.195 863 W HN 0.644 nan 8.180 nan 0.000 0.599 864 T N -2.416 112.231 114.554 0.155 0.000 2.910 864 T HA 0.616 4.964 4.350 -0.003 0.000 0.287 864 T C 0.647 175.374 174.700 0.046 0.000 1.050 864 T CA -0.029 62.107 62.100 0.060 0.000 1.011 864 T CB 1.673 70.558 68.868 0.027 0.000 1.195 864 T HN 0.984 nan 8.240 nan 0.000 0.540 865 G N 0.498 109.307 108.800 0.014 0.000 2.176 865 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.252 865 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.252 865 G C -0.159 174.736 174.900 -0.008 0.000 1.024 865 G CA 0.151 45.253 45.100 0.004 0.000 0.755 865 G HN 0.916 nan 8.290 nan 0.000 0.507 866 L N 0.831 122.033 121.223 -0.037 0.000 2.276 866 L HA 0.393 4.731 4.340 -0.003 0.000 0.286 866 L C -0.066 176.831 176.870 0.044 0.000 1.061 866 L CA -1.169 53.638 54.840 -0.056 0.000 0.807 866 L CB 0.789 42.643 42.059 -0.342 0.000 1.177 866 L HN -0.003 nan 8.230 nan 0.000 0.429 867 D N 2.653 123.123 120.400 0.116 0.000 2.424 867 D HA 0.015 4.652 4.640 -0.003 0.000 0.244 867 D C 0.738 177.145 176.300 0.178 0.000 1.134 867 D CA 0.125 54.191 54.000 0.110 0.000 0.881 867 D CB 1.534 42.382 40.800 0.081 0.000 1.191 867 D HN 0.577 nan 8.370 nan 0.000 0.445 868 E N 0.757 121.034 120.200 0.129 0.000 2.318 868 E HA 0.011 4.359 4.350 -0.003 0.000 0.193 868 E C 0.093 176.747 176.600 0.090 0.000 0.998 868 E CA 0.605 57.093 56.400 0.147 0.000 0.859 868 E CB 0.497 30.283 29.700 0.143 0.000 0.812 868 E HN 0.255 nan 8.360 nan 0.000 0.492 869 K N -0.018 120.417 120.400 0.059 0.000 2.426 869 K HA 0.652 4.970 4.320 -0.003 0.000 0.251 869 K C -1.468 175.138 176.600 0.009 0.000 0.941 869 K CA -0.672 55.631 56.287 0.026 0.000 0.808 869 K CB 2.406 34.922 32.500 0.027 0.000 1.265 869 K HN -0.079 nan 8.250 nan 0.000 0.432 870 A N 2.689 125.504 122.820 -0.009 0.000 2.374 870 A HA 0.627 4.945 4.320 -0.003 0.000 0.305 870 A C -0.529 177.046 177.584 -0.015 0.000 1.053 870 A CA -0.443 51.584 52.037 -0.017 0.000 0.726 870 A CB 0.981 19.959 19.000 -0.038 0.000 1.229 870 A HN 0.739 nan 8.150 nan 0.000 0.431 871 K N 0.580 120.974 120.400 -0.011 0.000 2.409 871 K HA -0.255 4.063 4.320 -0.003 0.000 0.157 871 K C 1.205 177.802 176.600 -0.004 0.000 0.912 871 K CA 2.707 58.989 56.287 -0.009 0.000 0.367 871 K CB -1.487 31.006 32.500 -0.013 0.000 0.739 871 K HN 1.404 nan 8.250 nan 0.000 0.746 872 G N 0.851 109.649 108.800 -0.004 0.000 3.274 872 G HA2 0.212 4.170 3.960 -0.003 0.000 0.250 872 G HA3 0.212 4.170 3.960 -0.003 0.000 0.250 872 G C -0.404 174.498 174.900 0.003 0.000 1.024 872 G CA 0.490 45.591 45.100 0.001 0.000 0.840 872 G HN 0.464 nan 8.290 nan 0.000 0.522 873 Q N 0.312 120.110 119.800 -0.003 0.000 2.204 873 Q HA 0.551 4.889 4.340 -0.003 0.000 0.254 873 Q C -0.526 175.470 176.000 -0.007 0.000 0.981 873 Q CA -1.048 54.752 55.803 -0.004 0.000 0.897 873 Q CB 0.729 29.460 28.738 -0.012 0.000 1.273 873 Q HN 0.280 nan 8.270 nan 0.000 0.464 874 Q N 0.353 120.152 119.800 -0.002 0.000 2.288 874 Q HA 0.384 4.722 4.340 -0.003 0.000 0.258 874 Q C -0.608 175.365 176.000 -0.045 0.000 0.957 874 Q CA -0.710 55.092 55.803 -0.001 0.000 0.919 874 Q CB 0.909 29.662 28.738 0.025 0.000 1.185 874 Q HN 0.440 nan 8.270 nan 0.000 0.408 875 V N 2.783 122.647 119.914 -0.084 0.000 2.963 875 V HA 0.063 4.181 4.120 -0.003 0.000 0.306 875 V C 0.271 176.202 176.094 -0.271 0.000 1.077 875 V CA -0.099 62.066 62.300 -0.226 0.000 1.124 875 V CB 0.897 32.496 31.823 -0.373 0.000 0.987 875 V HN 0.815 nan 8.190 nan 0.000 0.487 876 K N 2.306 122.503 120.400 -0.339 0.000 2.244 876 K HA 0.471 4.789 4.320 -0.003 0.000 0.260 876 K C -1.915 174.468 176.600 -0.362 0.000 0.951 876 K CA -0.578 55.573 56.287 -0.227 0.000 0.826 876 K CB 1.165 33.599 32.500 -0.111 0.000 1.108 876 K HN 0.579 nan 8.250 nan 0.000 0.433 877 Y N 1.362 121.655 120.300 -0.011 0.000 2.364 877 Y HA 0.313 4.861 4.550 -0.004 0.000 0.340 877 Y C 0.228 176.138 175.900 0.017 0.000 0.975 877 Y CA -0.357 57.743 58.100 0.000 0.000 1.089 877 Y CB 2.289 40.741 38.460 -0.014 0.000 1.192 877 Y HN 0.697 nan 8.280 nan 0.000 0.454 878 T N -0.497 114.172 114.554 0.192 0.000 2.883 878 T HA 0.837 5.185 4.350 -0.003 0.000 0.296 878 T C -1.015 173.747 174.700 0.104 0.000 1.117 878 T CA -0.942 61.221 62.100 0.105 0.000 1.006 878 T CB 1.128 70.010 68.868 0.023 0.000 1.191 878 T HN 0.430 nan 8.240 nan 0.000 0.508 879 V N -1.050 118.891 119.914 0.045 0.000 2.815 879 V HA 0.922 5.040 4.120 -0.003 0.000 0.314 879 V C -0.679 175.358 176.094 -0.095 0.000 1.064 879 V CA -0.980 61.351 62.300 0.051 0.000 0.952 879 V CB 1.378 33.281 31.823 0.133 0.000 1.020 879 V HN 1.027 nan 8.190 nan 0.000 0.439 880 E N 0.797 120.936 120.200 -0.103 0.000 2.256 880 E HA 0.419 4.767 4.350 -0.003 0.000 0.268 880 E C -1.029 175.552 176.600 -0.031 0.000 0.877 880 E CA -0.463 55.826 56.400 -0.185 0.000 0.757 880 E CB 2.157 31.592 29.700 -0.442 0.000 1.183 880 E HN 0.895 nan 8.360 nan 0.000 0.418 881 E N 4.242 124.418 120.200 -0.040 0.000 2.229 881 E HA 0.155 4.503 4.350 -0.003 0.000 0.283 881 E C 0.226 176.835 176.600 0.015 0.000 1.030 881 E CA -0.080 56.318 56.400 -0.003 0.000 0.836 881 E CB 0.622 30.299 29.700 -0.038 0.000 1.068 881 E HN 0.581 nan 8.360 nan 0.000 0.401 882 L N 2.855 124.108 121.223 0.051 0.000 2.062 882 L HA 0.025 4.362 4.340 -0.003 0.000 0.202 882 L C 1.267 178.168 176.870 0.051 0.000 1.079 882 L CA 0.587 55.462 54.840 0.058 0.000 0.755 882 L CB -0.802 41.303 42.059 0.077 0.000 0.913 882 L HN 0.597 nan 8.230 nan 0.000 0.445 883 T N 0.231 114.821 114.554 0.060 0.000 2.871 883 T HA 0.006 4.354 4.350 -0.003 0.000 0.296 883 T C -0.127 174.610 174.700 0.061 0.000 0.998 883 T CA -0.227 61.911 62.100 0.064 0.000 1.162 883 T CB 0.542 69.458 68.868 0.080 0.000 0.947 883 T HN 0.088 nan 8.240 nan 0.000 0.536 884 K N 2.778 123.215 120.400 0.063 0.000 2.234 884 K HA 0.458 4.776 4.320 -0.003 0.000 0.277 884 K C -0.285 176.370 176.600 0.091 0.000 1.038 884 K CA -0.941 55.388 56.287 0.069 0.000 0.888 884 K CB 0.812 33.349 32.500 0.062 0.000 1.091 884 K HN 0.694 nan 8.250 nan 0.000 0.467 885 V N 1.746 121.730 119.914 0.116 0.000 2.370 885 V HA 0.453 4.571 4.120 -0.003 0.000 0.279 885 V C -0.518 175.713 176.094 0.229 0.000 1.029 885 V CA -1.112 61.279 62.300 0.152 0.000 0.870 885 V CB 1.054 32.950 31.823 0.123 0.000 0.984 885 V HN 0.545 nan 8.190 nan 0.000 0.451 886 K N 3.886 124.409 120.400 0.205 0.000 2.448 886 K HA 0.513 4.831 4.320 -0.003 0.000 0.278 886 K C 1.287 178.073 176.600 0.310 0.000 1.009 886 K CA 1.181 57.591 56.287 0.206 0.000 0.995 886 K CB 0.326 32.913 32.500 0.144 0.000 0.917 886 K HN 1.527 nan 8.250 nan 0.000 0.481 887 G N 1.092 110.025 108.800 0.222 0.000 2.176 887 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.253 887 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.253 887 G C -0.534 174.441 174.900 0.124 0.000 0.979 887 G CA -0.016 45.179 45.100 0.158 0.000 0.641 887 G HN 0.451 nan 8.290 nan 0.000 0.530 888 Y N 0.975 121.385 120.300 0.183 0.000 2.485 888 Y HA 0.617 5.165 4.550 -0.003 0.000 0.345 888 Y C 0.735 176.698 175.900 0.105 0.000 0.998 888 Y CA -0.075 58.139 58.100 0.191 0.000 1.059 888 Y CB 2.178 40.800 38.460 0.270 0.000 1.234 888 Y HN 0.259 nan 8.280 nan 0.000 0.461 889 T N -1.064 113.636 114.554 0.244 0.000 2.823 889 T HA 0.633 4.981 4.350 -0.003 0.000 0.279 889 T C -0.360 174.418 174.700 0.129 0.000 0.998 889 T CA -0.861 61.322 62.100 0.139 0.000 0.994 889 T CB 1.326 70.242 68.868 0.079 0.000 0.960 889 T HN 0.496 nan 8.240 nan 0.000 0.448 890 T N 2.891 117.495 114.554 0.082 0.000 2.895 890 T HA 0.483 4.831 4.350 -0.003 0.000 0.283 890 T C -0.659 174.089 174.700 0.080 0.000 1.014 890 T CA -0.686 61.438 62.100 0.039 0.000 1.037 890 T CB 0.734 69.596 68.868 -0.010 0.000 1.006 890 T HN 0.912 nan 8.240 nan 0.000 0.468 891 H N 0.513 119.556 119.070 -0.045 0.000 2.856 891 H HA 0.595 5.149 4.556 -0.004 0.000 0.355 891 H C -2.098 173.197 175.328 -0.055 0.000 1.079 891 H CA -0.732 55.291 56.048 -0.041 0.000 1.240 891 H CB 1.424 31.167 29.762 -0.031 0.000 1.701 891 H HN 0.367 nan 8.280 nan 0.000 0.527 892 V N 4.317 124.098 119.914 -0.221 0.000 2.495 892 V HA 0.118 4.236 4.120 -0.003 0.000 0.298 892 V C -0.181 175.781 176.094 -0.221 0.000 1.031 892 V CA -0.720 61.398 62.300 -0.303 0.000 0.871 892 V CB 1.581 33.329 31.823 -0.125 0.000 0.988 892 V HN 0.758 nan 8.190 nan 0.000 0.432 893 D N 3.652 123.902 120.400 -0.251 0.000 2.412 893 D HA 0.237 4.875 4.640 -0.003 0.000 0.224 893 D C 0.211 176.501 176.300 -0.016 0.000 1.093 893 D CA -0.208 53.761 54.000 -0.052 0.000 0.850 893 D CB 0.851 41.623 40.800 -0.046 0.000 1.046 893 D HN 0.492 nan 8.370 nan 0.000 0.507 894 N N 3.296 122.008 118.700 0.020 0.000 2.238 894 N HA 0.052 4.790 4.740 -0.003 0.000 0.222 894 N C 0.850 176.386 175.510 0.044 0.000 1.133 894 N CA -0.156 52.914 53.050 0.032 0.000 0.854 894 N CB 0.205 38.711 38.487 0.032 0.000 1.041 894 N HN 0.522 nan 8.380 nan 0.000 0.510 895 N N 0.647 119.374 118.700 0.044 0.000 2.094 895 N HA -0.120 4.618 4.740 -0.003 0.000 0.191 895 N C 0.034 175.578 175.510 0.056 0.000 1.023 895 N CA 1.081 54.160 53.050 0.049 0.000 0.857 895 N CB 0.181 38.697 38.487 0.048 0.000 1.013 895 N HN 0.186 nan 8.380 nan 0.000 0.426 896 D N -0.050 120.384 120.400 0.057 0.000 2.620 896 D HA 0.089 4.727 4.640 -0.003 0.000 0.252 896 D C 0.911 177.251 176.300 0.066 0.000 1.207 896 D CA -0.335 53.708 54.000 0.071 0.000 0.884 896 D CB 1.346 42.193 40.800 0.079 0.000 1.262 896 D HN 0.068 nan 8.370 nan 0.000 0.552 897 M N 1.545 121.177 119.600 0.054 0.000 2.446 897 M HA 0.074 4.552 4.480 -0.003 0.000 0.263 897 M C 1.192 177.522 176.300 0.050 0.000 1.066 897 M CA 1.508 56.833 55.300 0.041 0.000 1.087 897 M CB -0.208 32.379 32.600 -0.020 0.000 1.406 897 M HN 0.252 nan 8.290 nan 0.000 0.459 898 G N 1.063 109.914 108.800 0.085 0.000 2.813 898 G HA2 -0.102 3.856 3.960 -0.003 0.000 0.209 898 G HA3 -0.102 3.856 3.960 -0.003 0.000 0.209 898 G C 0.286 175.215 174.900 0.048 0.000 1.150 898 G CA 0.181 45.333 45.100 0.087 0.000 0.785 898 G HN 0.565 nan 8.290 nan 0.000 0.535 899 N N -0.247 118.481 118.700 0.046 0.000 2.639 899 N HA 0.178 4.916 4.740 -0.003 0.000 0.265 899 N C -0.597 174.925 175.510 0.020 0.000 1.689 899 N CA -0.410 52.655 53.050 0.025 0.000 0.813 899 N CB -0.055 38.445 38.487 0.022 0.000 1.353 899 N HN -0.050 nan 8.380 nan 0.000 0.510 900 L N 1.174 122.415 121.223 0.030 0.000 2.410 900 L HA 0.426 4.764 4.340 -0.003 0.000 0.273 900 L C 0.113 176.973 176.870 -0.017 0.000 1.152 900 L CA 0.043 54.897 54.840 0.023 0.000 0.855 900 L CB 0.661 42.761 42.059 0.068 0.000 1.129 900 L HN 0.213 nan 8.230 nan 0.000 0.463 901 I N 2.375 122.908 120.570 -0.061 0.000 2.439 901 I HA 0.220 4.388 4.170 -0.003 0.000 0.285 901 I C -0.375 175.621 176.117 -0.200 0.000 1.021 901 I CA -0.261 60.971 61.300 -0.114 0.000 1.091 901 I CB 2.063 39.997 38.000 -0.109 0.000 1.242 901 I HN 0.497 nan 8.210 nan 0.000 0.439 902 T N 3.672 118.103 114.554 -0.205 0.000 2.753 902 T HA 0.282 4.630 4.350 -0.003 0.000 0.297 902 T C 0.133 174.630 174.700 -0.337 0.000 0.981 902 T CA -0.333 61.609 62.100 -0.264 0.000 0.956 902 T CB 0.828 69.571 68.868 -0.208 0.000 0.936 902 T HN 0.680 nan 8.240 nan 0.000 0.463 903 T N 2.711 117.060 114.554 -0.341 0.000 2.859 903 T HA 0.492 4.840 4.350 -0.003 0.000 0.281 903 T C -0.409 174.159 174.700 -0.220 0.000 1.005 903 T CA -0.876 61.054 62.100 -0.283 0.000 1.025 903 T CB 0.541 69.320 68.868 -0.148 0.000 0.977 903 T HN 0.520 nan 8.240 nan 0.000 0.458 904 N N 2.852 121.397 118.700 -0.257 0.000 2.442 904 N HA 0.300 5.038 4.740 -0.003 0.000 0.274 904 N C -0.997 174.683 175.510 0.284 0.000 1.002 904 N CA -0.817 52.200 53.050 -0.055 0.000 0.910 904 N CB 1.464 39.732 38.487 -0.364 0.000 1.244 904 N HN 0.457 nan 8.380 nan 0.000 0.492 905 K N 2.642 123.222 120.400 0.300 0.000 2.211 905 K HA 0.138 4.456 4.320 -0.003 0.000 0.275 905 K C -1.195 175.539 176.600 0.223 0.000 1.024 905 K CA -0.496 55.949 56.287 0.262 0.000 0.887 905 K CB 0.726 33.299 32.500 0.122 0.000 1.084 905 K HN 0.463 nan 8.250 nan 0.000 0.463 906 Y N 4.314 124.540 120.300 -0.122 0.000 2.584 906 Y HA 0.038 4.586 4.550 -0.004 0.000 0.351 906 Y C -0.116 175.618 175.900 -0.278 0.000 1.030 906 Y CA -0.039 57.699 58.100 -0.602 0.000 1.332 906 Y CB -0.292 37.803 38.460 -0.609 0.000 1.148 906 Y HN 0.516 nan 8.280 nan 0.000 0.528 907 T N 0.000 114.265 114.554 -0.481 0.000 3.816 907 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 907 T CA 0.000 61.863 62.100 -0.395 0.000 1.349 907 T CB 0.000 68.759 68.868 -0.181 0.000 0.612 907 T HN 0.000 nan 8.240 nan 0.000 0.658