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 3gt8_1_D DATA FIRST_RESID 677 DATA SEQUENCE QALLRILKET EFKKIKVLGS GAFGTVYKGL WIPEGEKVKI PVAIKELREA DATA SEQUENCE TSPKANKEIL DEAYVMASVD NPHVCRLLGI CLTSTVQLIT QLMPFGCLLD DATA SEQUENCE YVREHKDNIG SQYLLNWCVQ IAKGMNYLED RRLVHRDLAA RNVLVKTPQH DATA SEQUENCE VKITDFGLAK LXXXXXXXXX XXXXXXPIKW MALESILHRI YTHQSDVWSY DATA SEQUENCE GVTVWELMTF GSKPYDGIPA SEISSILEKG ERLPQPPICT IDVYMIMRKC DATA SEQUENCE WMIDADSRPK FRELIIEFSK MARDPQRYLV IQGDERMHLP SPTDSNFYRA DATA SEQUENCE LMDEEDMDDV 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 677 Q HA 0.000 nan 4.340 nan 0.000 0.214 677 Q C 0.000 175.893 176.000 -0.179 0.000 1.003 677 Q CA 0.000 55.580 55.803 -0.372 0.000 1.022 677 Q CB 0.000 28.414 28.738 -0.540 0.000 1.108 678 A N 0.542 123.316 122.820 -0.076 0.000 2.337 678 A HA 0.295 4.619 4.320 0.007 0.000 0.227 678 A C 0.912 178.503 177.584 0.012 0.000 1.259 678 A CA 0.052 52.078 52.037 -0.019 0.000 0.870 678 A CB -0.068 18.918 19.000 -0.024 0.000 0.927 678 A HN 0.311 nan 8.150 nan 0.000 0.497 679 L N -1.433 119.807 121.223 0.029 0.000 2.567 679 L HA 0.354 4.698 4.340 0.007 0.000 0.225 679 L C 0.235 177.133 176.870 0.047 0.000 1.119 679 L CA 0.320 55.179 54.840 0.031 0.000 0.871 679 L CB -0.464 41.614 42.059 0.032 0.000 1.036 679 L HN 0.279 nan 8.230 nan 0.000 0.459 680 L N 0.688 121.977 121.223 0.109 0.000 2.325 680 L HA 0.481 4.825 4.340 0.007 0.000 0.281 680 L C -0.244 176.666 176.870 0.067 0.000 1.004 680 L CA -0.487 54.409 54.840 0.092 0.000 0.823 680 L CB 1.205 43.363 42.059 0.165 0.000 1.236 680 L HN 0.087 nan 8.230 nan 0.000 0.415 681 R N 6.141 126.626 120.500 -0.024 0.000 2.215 681 R HA 0.406 4.750 4.340 0.007 0.000 0.336 681 R C -0.789 175.478 176.300 -0.055 0.000 0.996 681 R CA -0.835 55.242 56.100 -0.039 0.000 0.847 681 R CB 0.550 30.790 30.300 -0.101 0.000 1.127 681 R HN 0.588 nan 8.270 nan 0.000 0.465 682 I N 6.802 127.364 120.570 -0.014 0.000 2.576 682 I HA 0.007 4.182 4.170 0.007 0.000 0.288 682 I C 0.747 176.865 176.117 0.001 0.000 1.126 682 I CA 0.227 61.516 61.300 -0.018 0.000 1.362 682 I CB -0.501 37.504 38.000 0.007 0.000 1.419 682 I HN 0.534 nan 8.210 nan 0.000 0.533 683 L N 6.550 127.770 121.223 -0.005 0.000 2.439 683 L HA 0.295 4.640 4.340 0.007 0.000 0.261 683 L C 0.868 177.814 176.870 0.128 0.000 1.153 683 L CA -0.462 54.415 54.840 0.062 0.000 0.808 683 L CB 0.767 42.859 42.059 0.055 0.000 1.126 683 L HN 0.536 nan 8.230 nan 0.000 0.460 684 K N 0.801 121.303 120.400 0.169 0.000 2.118 684 K HA 0.177 4.501 4.320 0.007 0.000 0.254 684 K C 0.748 177.435 176.600 0.145 0.000 0.961 684 K CA -0.764 55.603 56.287 0.134 0.000 0.876 684 K CB 1.596 34.152 32.500 0.093 0.000 1.077 684 K HN 0.489 nan 8.250 nan 0.000 0.440 685 E N 0.562 120.785 120.200 0.039 0.000 2.108 685 E HA -0.233 4.122 4.350 0.007 0.000 0.203 685 E C 1.439 177.906 176.600 -0.222 0.000 1.022 685 E CA 2.110 58.425 56.400 -0.141 0.000 0.823 685 E CB -0.193 29.443 29.700 -0.106 0.000 0.744 685 E HN 0.643 nan 8.360 nan 0.000 0.456 686 T N 1.373 115.883 114.554 -0.073 0.000 2.897 686 T HA -0.142 4.212 4.350 0.007 0.000 0.271 686 T C 1.581 176.280 174.700 -0.002 0.000 1.084 686 T CA 1.159 63.229 62.100 -0.051 0.000 1.123 686 T CB -0.136 68.729 68.868 -0.004 0.000 0.865 686 T HN 0.294 nan 8.240 nan 0.000 0.496 687 E N 0.336 120.603 120.200 0.112 0.000 2.170 687 E HA 0.108 4.463 4.350 0.007 0.000 0.191 687 E C 0.576 177.428 176.600 0.421 0.000 0.981 687 E CA 0.507 57.095 56.400 0.312 0.000 0.830 687 E CB 0.040 30.047 29.700 0.513 0.000 0.775 687 E HN 0.688 nan 8.360 nan 0.000 0.470 688 F N 0.414 120.484 119.950 0.200 0.000 2.712 688 F HA 0.752 5.283 4.527 0.008 0.000 0.367 688 F C -0.723 175.121 175.800 0.073 0.000 1.132 688 F CA -1.560 56.546 58.000 0.178 0.000 1.066 688 F CB 1.117 40.217 39.000 0.166 0.000 1.416 688 F HN -0.366 nan 8.300 nan 0.000 0.515 689 K N 0.880 121.394 120.400 0.189 0.000 2.584 689 K HA 0.358 4.683 4.320 0.007 0.000 0.260 689 K C -2.192 174.475 176.600 0.111 0.000 0.949 689 K CA -0.689 55.605 56.287 0.012 0.000 0.888 689 K CB 1.312 33.798 32.500 -0.023 0.000 1.330 689 K HN 0.633 nan 8.250 nan 0.000 0.432 690 K N 4.046 124.461 120.400 0.024 0.000 2.185 690 K HA 0.437 4.762 4.320 0.007 0.000 0.271 690 K C 0.315 176.925 176.600 0.016 0.000 1.013 690 K CA -0.110 56.182 56.287 0.010 0.000 0.943 690 K CB 0.637 32.979 32.500 -0.262 0.000 0.998 690 K HN 0.588 nan 8.250 nan 0.000 0.468 691 I N -0.751 119.863 120.570 0.072 0.000 3.873 691 I HA 0.149 4.324 4.170 0.007 0.000 0.284 691 I C 0.410 176.579 176.117 0.086 0.000 1.186 691 I CA -0.109 61.229 61.300 0.063 0.000 1.362 691 I CB 0.401 38.440 38.000 0.065 0.000 1.432 691 I HN 0.412 nan 8.210 nan 0.000 0.454 692 K N 0.719 121.197 120.400 0.130 0.000 2.480 692 K HA 0.664 4.988 4.320 0.007 0.000 0.258 692 K C -1.578 175.140 176.600 0.196 0.000 0.990 692 K CA -0.597 55.769 56.287 0.131 0.000 0.857 692 K CB 3.159 35.713 32.500 0.090 0.000 1.384 692 K HN -0.235 nan 8.250 nan 0.000 0.446 693 V N 4.305 124.304 119.914 0.141 0.000 2.417 693 V HA 0.208 4.333 4.120 0.007 0.000 0.291 693 V C 0.699 176.806 176.094 0.022 0.000 1.024 693 V CA -0.637 61.712 62.300 0.081 0.000 0.861 693 V CB 1.554 33.411 31.823 0.058 0.000 0.985 693 V HN 0.757 nan 8.190 nan 0.000 0.436 694 L N 3.580 124.793 121.223 -0.017 0.000 2.307 694 L HA 0.440 4.784 4.340 0.007 0.000 0.211 694 L C 0.963 177.819 176.870 -0.022 0.000 1.099 694 L CA 1.463 56.299 54.840 -0.007 0.000 0.816 694 L CB -0.254 41.803 42.059 -0.003 0.000 0.952 694 L HN 0.888 nan 8.230 nan 0.000 0.455 695 G N -1.287 107.477 108.800 -0.061 0.000 2.339 695 G HA2 0.154 4.119 3.960 0.007 0.000 0.302 695 G HA3 0.154 4.119 3.960 0.007 0.000 0.302 695 G C -1.543 173.306 174.900 -0.086 0.000 1.425 695 G CA -0.297 44.772 45.100 -0.052 0.000 0.899 695 G HN -0.098 nan 8.290 nan 0.000 0.619 696 S N -1.482 114.181 115.700 -0.062 0.000 2.607 696 S HA 0.913 5.388 4.470 0.007 0.000 0.303 696 S C 0.632 175.207 174.600 -0.041 0.000 1.086 696 S CA 0.652 58.812 58.200 -0.066 0.000 0.995 696 S CB 1.429 64.595 63.200 -0.056 0.000 1.084 696 S HN 1.863 nan 8.310 nan 0.000 0.507 697 G N 0.518 109.298 108.800 -0.034 0.000 3.257 697 G HA2 0.634 4.599 3.960 0.007 0.000 0.205 697 G HA3 0.634 4.599 3.960 0.007 0.000 0.205 697 G C 0.297 175.146 174.900 -0.084 0.000 1.234 697 G CA 0.043 45.130 45.100 -0.023 0.000 0.918 697 G HN 0.945 nan 8.290 nan 0.000 0.602 698 A N -1.382 121.329 122.820 -0.182 0.000 2.267 698 A HA 0.498 4.822 4.320 0.007 0.000 0.213 698 A C 1.200 178.451 177.584 -0.556 0.000 1.192 698 A CA 0.437 52.223 52.037 -0.417 0.000 0.851 698 A CB -0.158 18.470 19.000 -0.619 0.000 0.881 698 A HN 0.376 nan 8.150 nan 0.000 0.494 699 F N -0.957 118.958 119.950 -0.057 0.000 2.706 699 F HA 0.475 5.006 4.527 0.007 0.000 0.308 699 F C 1.241 177.008 175.800 -0.055 0.000 1.095 699 F CA 0.567 58.530 58.000 -0.060 0.000 1.244 699 F CB 0.812 39.767 39.000 -0.075 0.000 1.063 699 F HN 0.351 nan 8.300 nan 0.000 0.582 700 G N -0.153 108.691 108.800 0.073 0.000 2.361 700 G HA2 0.144 4.108 3.960 0.007 0.000 0.331 700 G HA3 0.144 4.108 3.960 0.007 0.000 0.331 700 G C -0.839 174.039 174.900 -0.037 0.000 1.324 700 G CA -1.031 44.082 45.100 0.021 0.000 0.984 700 G HN -0.122 nan 8.290 nan 0.000 0.586 701 T N -0.756 113.737 114.554 -0.102 0.000 2.788 701 T HA 0.544 4.898 4.350 0.007 0.000 0.287 701 T C 0.035 174.531 174.700 -0.339 0.000 1.007 701 T CA -0.110 61.826 62.100 -0.275 0.000 1.005 701 T CB 1.548 70.128 68.868 -0.479 0.000 1.012 701 T HN 1.181 nan 8.240 nan 0.000 0.530 702 V N 2.071 121.726 119.914 -0.431 0.000 2.445 702 V HA 0.307 4.431 4.120 0.007 0.000 0.283 702 V C -1.344 174.574 176.094 -0.293 0.000 1.014 702 V CA -1.023 61.110 62.300 -0.278 0.000 0.852 702 V CB 0.199 31.951 31.823 -0.119 0.000 1.021 702 V HN 0.773 nan 8.190 nan 0.000 0.435 703 Y N 2.045 122.365 120.300 0.034 0.000 2.310 703 Y HA 0.451 5.006 4.550 0.008 0.000 0.326 703 Y C 0.650 176.576 175.900 0.043 0.000 1.151 703 Y CA -0.754 57.373 58.100 0.045 0.000 1.195 703 Y CB 1.112 39.613 38.460 0.068 0.000 1.210 703 Y HN 0.501 nan 8.280 nan 0.000 0.483 704 K N 2.193 122.710 120.400 0.195 0.000 2.310 704 K HA 0.482 4.806 4.320 0.007 0.000 0.290 704 K C -0.256 176.439 176.600 0.158 0.000 1.077 704 K CA -0.099 56.270 56.287 0.137 0.000 0.922 704 K CB -0.137 32.420 32.500 0.096 0.000 1.057 704 K HN 0.936 nan 8.250 nan 0.000 0.479 705 G N 3.871 112.764 108.800 0.156 0.000 2.519 705 G HA2 0.498 4.462 3.960 0.007 0.000 0.307 705 G HA3 0.498 4.462 3.960 0.007 0.000 0.307 705 G C -1.072 173.930 174.900 0.171 0.000 1.266 705 G CA -0.922 44.283 45.100 0.174 0.000 0.970 705 G HN 0.532 nan 8.290 nan 0.000 0.481 706 L N 0.004 121.333 121.223 0.177 0.000 2.379 706 L HA 0.510 4.854 4.340 0.007 0.000 0.269 706 L C -0.770 176.279 176.870 0.298 0.000 1.084 706 L CA -0.883 54.066 54.840 0.181 0.000 0.802 706 L CB 1.908 44.030 42.059 0.105 0.000 1.175 706 L HN 0.617 nan 8.230 nan 0.000 0.448 707 W N 4.403 125.755 121.300 0.086 0.000 2.336 707 W HA 0.474 5.138 4.660 0.007 0.000 0.315 707 W C -1.206 175.352 176.519 0.065 0.000 1.016 707 W CA -1.037 56.368 57.345 0.101 0.000 1.318 707 W CB 0.959 30.463 29.460 0.075 0.000 1.247 707 W HN 0.199 nan 8.180 nan 0.000 0.414 708 I N 10.326 130.716 120.570 -0.301 0.000 2.291 708 I HA 0.335 4.509 4.170 0.007 0.000 0.292 708 I C -1.906 173.762 176.117 -0.749 0.000 1.064 708 I CA -2.590 58.437 61.300 -0.454 0.000 1.269 708 I CB 0.629 38.515 38.000 -0.191 0.000 1.418 708 I HN 0.239 nan 8.210 nan 0.000 0.485 709 P HA 0.037 nan 4.420 nan 0.000 0.268 709 P C -0.921 176.189 177.300 -0.317 0.000 1.204 709 P CA -0.282 62.314 63.100 -0.840 0.000 0.768 709 P CB 0.290 31.498 31.700 -0.820 0.000 0.842 710 E N 2.345 122.474 120.200 -0.117 0.000 2.502 710 E HA 0.063 4.418 4.350 0.007 0.000 0.261 710 E C 0.619 177.181 176.600 -0.064 0.000 0.974 710 E CA 0.278 56.647 56.400 -0.052 0.000 0.936 710 E CB -0.559 29.151 29.700 0.017 0.000 0.926 710 E HN 0.762 nan 8.360 nan 0.000 0.459 711 G N 2.277 111.042 108.800 -0.059 0.000 2.351 711 G HA2 -0.242 3.722 3.960 0.007 0.000 0.297 711 G HA3 -0.242 3.722 3.960 0.007 0.000 0.297 711 G C -0.239 174.619 174.900 -0.070 0.000 1.054 711 G CA 0.814 45.883 45.100 -0.051 0.000 1.123 711 G HN 0.719 nan 8.290 nan 0.000 0.512 712 E N -1.553 118.590 120.200 -0.095 0.000 2.439 712 E HA 0.596 4.950 4.350 0.007 0.000 0.279 712 E C 0.759 177.294 176.600 -0.108 0.000 1.077 712 E CA -0.287 56.049 56.400 -0.107 0.000 0.849 712 E CB 0.512 30.122 29.700 -0.151 0.000 1.408 712 E HN 0.221 nan 8.360 nan 0.000 0.457 713 K N -0.251 120.091 120.400 -0.097 0.000 2.412 713 K HA 0.278 4.602 4.320 0.007 0.000 0.202 713 K C 0.154 176.700 176.600 -0.089 0.000 1.102 713 K CA 0.254 56.492 56.287 -0.082 0.000 1.027 713 K CB 0.478 32.944 32.500 -0.057 0.000 0.931 713 K HN 0.182 nan 8.250 nan 0.000 0.557 714 V N 1.323 121.172 119.914 -0.108 0.000 2.572 714 V HA 0.254 4.378 4.120 0.007 0.000 0.291 714 V C -0.681 175.339 176.094 -0.124 0.000 1.039 714 V CA -0.645 61.596 62.300 -0.099 0.000 1.055 714 V CB 0.494 32.261 31.823 -0.093 0.000 0.969 714 V HN 0.146 nan 8.190 nan 0.000 0.482 715 K N 6.073 126.430 120.400 -0.072 0.000 2.299 715 K HA 0.577 4.901 4.320 0.007 0.000 0.268 715 K C -0.814 175.785 176.600 -0.002 0.000 1.075 715 K CA -0.278 55.980 56.287 -0.049 0.000 0.936 715 K CB 1.231 33.718 32.500 -0.021 0.000 1.228 715 K HN 0.710 nan 8.250 nan 0.000 0.454 716 I N 4.878 125.463 120.570 0.026 0.000 2.301 716 I HA 0.172 4.346 4.170 0.007 0.000 0.292 716 I C -2.182 174.028 176.117 0.156 0.000 1.046 716 I CA -2.534 58.831 61.300 0.109 0.000 1.282 716 I CB 0.674 38.798 38.000 0.207 0.000 1.409 716 I HN 0.222 nan 8.210 nan 0.000 0.484 717 P HA 0.036 nan 4.420 nan 0.000 0.266 717 P C -0.155 177.207 177.300 0.104 0.000 1.215 717 P CA 0.033 63.192 63.100 0.099 0.000 0.763 717 P CB 0.662 32.400 31.700 0.063 0.000 0.806 718 V N 1.208 121.187 119.914 0.108 0.000 3.344 718 V HA 0.980 5.104 4.120 0.007 0.000 0.301 718 V C -0.725 175.399 176.094 0.050 0.000 1.286 718 V CA -1.453 60.887 62.300 0.066 0.000 1.028 718 V CB 1.352 33.200 31.823 0.043 0.000 1.223 718 V HN 0.408 nan 8.190 nan 0.000 0.478 719 A N 0.855 123.683 122.820 0.015 0.000 2.385 719 A HA 0.840 5.164 4.320 0.007 0.000 0.290 719 A C -1.067 176.512 177.584 -0.009 0.000 1.094 719 A CA -0.392 51.658 52.037 0.022 0.000 0.729 719 A CB 0.579 19.585 19.000 0.011 0.000 1.194 719 A HN 0.749 nan 8.150 nan 0.000 0.442 720 I N 1.525 122.121 120.570 0.043 0.000 2.385 720 I HA 0.411 4.585 4.170 0.007 0.000 0.294 720 I C 0.437 176.602 176.117 0.080 0.000 0.988 720 I CA -0.105 61.210 61.300 0.026 0.000 1.265 720 I CB 1.751 39.808 38.000 0.095 0.000 1.388 720 I HN 0.619 nan 8.210 nan 0.000 0.480 721 K N 5.654 126.067 120.400 0.021 0.000 2.527 721 K HA 0.311 4.635 4.320 0.007 0.000 0.240 721 K C -0.548 176.084 176.600 0.054 0.000 0.989 721 K CA -0.475 55.818 56.287 0.011 0.000 0.985 721 K CB 0.730 33.211 32.500 -0.031 0.000 1.221 721 K HN 0.631 nan 8.250 nan 0.000 0.458 722 E N 4.986 125.272 120.200 0.145 0.000 2.299 722 E HA 0.073 4.427 4.350 0.007 0.000 0.272 722 E C -0.505 176.146 176.600 0.086 0.000 1.043 722 E CA -0.326 56.176 56.400 0.170 0.000 0.895 722 E CB 0.595 30.502 29.700 0.345 0.000 1.011 722 E HN 0.557 nan 8.360 nan 0.000 0.432 723 L N 4.598 125.858 121.223 0.061 0.000 2.417 723 L HA 0.208 4.552 4.340 0.007 0.000 0.268 723 L C 1.135 178.037 176.870 0.052 0.000 1.158 723 L CA -0.262 54.608 54.840 0.051 0.000 0.819 723 L CB 0.674 42.751 42.059 0.030 0.000 1.112 723 L HN 0.620 nan 8.230 nan 0.000 0.458 724 R N 2.471 123.002 120.500 0.051 0.000 2.827 724 R HA -0.007 4.337 4.340 0.007 0.000 0.269 724 R C 0.702 177.017 176.300 0.025 0.000 1.048 724 R CA -0.156 55.962 56.100 0.029 0.000 1.173 724 R CB 0.481 30.783 30.300 0.004 0.000 1.070 724 R HN 0.706 nan 8.270 nan 0.000 0.498 725 E N 1.283 121.491 120.200 0.014 0.000 2.114 725 E HA -0.218 4.137 4.350 0.007 0.000 0.199 725 E C 0.722 177.327 176.600 0.008 0.000 1.008 725 E CA 1.719 58.126 56.400 0.011 0.000 0.810 725 E CB -0.238 29.465 29.700 0.005 0.000 0.739 725 E HN 0.783 nan 8.360 nan 0.000 0.456 726 A N -0.078 122.745 122.820 0.005 0.000 3.095 726 A HA -0.272 4.052 4.320 0.007 0.000 0.248 726 A C 1.144 178.729 177.584 0.001 0.000 1.369 726 A CA 1.520 53.562 52.037 0.008 0.000 0.843 726 A CB -2.564 16.448 19.000 0.020 0.000 1.064 726 A HN 0.295 nan 8.150 nan 0.000 0.636 727 T N -2.196 112.355 114.554 -0.005 0.000 12.792 727 T HA -0.326 4.029 4.350 0.007 0.000 0.419 727 T C 0.641 175.339 174.700 -0.002 0.000 1.441 727 T CA 2.922 65.019 62.100 -0.006 0.000 2.374 727 T CB -1.242 67.621 68.868 -0.008 0.000 2.832 727 T HN 2.181 nan 8.240 nan 0.000 0.733 728 S N 2.910 118.610 115.700 -0.001 0.000 2.774 728 S HA 0.591 5.066 4.470 0.007 0.000 0.297 728 S C -2.751 171.848 174.600 -0.002 0.000 1.143 728 S CA -0.945 57.254 58.200 -0.001 0.000 1.090 728 S CB 2.040 65.240 63.200 0.000 0.000 1.019 728 S HN 0.442 nan 8.310 nan 0.000 0.482 729 P HA 0.163 nan 4.420 nan 0.000 0.268 729 P C -0.251 177.045 177.300 -0.007 0.000 1.204 729 P CA -0.269 62.829 63.100 -0.004 0.000 0.768 729 P CB 0.481 32.180 31.700 -0.003 0.000 0.842 730 K N 1.719 122.112 120.400 -0.012 0.000 2.237 730 K HA 0.416 4.740 4.320 0.007 0.000 0.270 730 K C 0.305 176.896 176.600 -0.015 0.000 1.015 730 K CA -0.350 55.928 56.287 -0.016 0.000 0.949 730 K CB 0.909 33.393 32.500 -0.027 0.000 0.976 730 K HN 0.541 nan 8.250 nan 0.000 0.472 731 A N 2.058 124.870 122.820 -0.013 0.000 2.483 731 A HA -0.056 4.269 4.320 0.007 0.000 0.238 731 A C 1.236 178.811 177.584 -0.016 0.000 1.070 731 A CA -0.026 52.005 52.037 -0.010 0.000 0.770 731 A CB -0.000 18.996 19.000 -0.006 0.000 1.008 731 A HN 0.790 nan 8.150 nan 0.000 0.497 732 N N 0.642 119.334 118.700 -0.013 0.000 2.205 732 N HA -0.155 4.589 4.740 0.007 0.000 0.186 732 N C 1.533 177.028 175.510 -0.025 0.000 1.015 732 N CA 2.031 55.069 53.050 -0.019 0.000 0.862 732 N CB -0.131 38.349 38.487 -0.012 0.000 0.986 732 N HN 0.726 nan 8.380 nan 0.000 0.429 733 K N -0.012 120.381 120.400 -0.012 0.000 2.001 733 K HA -0.146 4.179 4.320 0.007 0.000 0.208 733 K C 1.745 178.337 176.600 -0.013 0.000 1.048 733 K CA 1.224 57.510 56.287 -0.003 0.000 0.932 733 K CB -0.178 32.329 32.500 0.011 0.000 0.715 733 K HN 0.097 nan 8.250 nan 0.000 0.437 734 E N 1.520 121.710 120.200 -0.016 0.000 2.160 734 E HA -0.171 4.183 4.350 0.007 0.000 0.195 734 E C 1.639 178.211 176.600 -0.047 0.000 0.991 734 E CA 1.233 57.620 56.400 -0.023 0.000 0.810 734 E CB -0.225 29.463 29.700 -0.021 0.000 0.742 734 E HN 0.286 nan 8.360 nan 0.000 0.466 735 I N -0.387 120.148 120.570 -0.059 0.000 2.142 735 I HA -0.251 3.923 4.170 0.007 0.000 0.240 735 I C 2.021 178.060 176.117 -0.131 0.000 1.078 735 I CA 0.518 61.765 61.300 -0.088 0.000 1.343 735 I CB -0.385 37.567 38.000 -0.079 0.000 1.046 735 I HN 0.174 nan 8.210 nan 0.000 0.405 736 L N 0.783 121.920 121.223 -0.143 0.000 1.990 736 L HA -0.273 4.071 4.340 0.007 0.000 0.213 736 L C 2.196 178.932 176.870 -0.223 0.000 1.072 736 L CA 1.947 56.628 54.840 -0.266 0.000 0.755 736 L CB -1.267 40.675 42.059 -0.194 0.000 0.889 736 L HN 0.245 nan 8.230 nan 0.000 0.432 737 D N -0.636 119.744 120.400 -0.032 0.000 2.127 737 D HA -0.256 4.388 4.640 0.007 0.000 0.190 737 D C 2.157 178.473 176.300 0.027 0.000 1.000 737 D CA 1.539 55.579 54.000 0.067 0.000 0.839 737 D CB -0.075 40.751 40.800 0.044 0.000 0.955 737 D HN 0.272 nan 8.370 nan 0.000 0.446 738 E N 0.489 120.663 120.200 -0.044 0.000 2.153 738 E HA -0.093 4.261 4.350 0.007 0.000 0.194 738 E C 1.799 178.345 176.600 -0.089 0.000 0.988 738 E CA 1.376 57.732 56.400 -0.074 0.000 0.811 738 E CB -0.391 29.234 29.700 -0.125 0.000 0.746 738 E HN 0.221 nan 8.360 nan 0.000 0.466 739 A N -0.648 122.087 122.820 -0.142 0.000 1.930 739 A HA -0.140 4.184 4.320 0.007 0.000 0.217 739 A C 2.092 179.619 177.584 -0.096 0.000 1.175 739 A CA 1.292 53.226 52.037 -0.173 0.000 0.627 739 A CB -0.932 17.903 19.000 -0.276 0.000 0.815 739 A HN 0.470 nan 8.150 nan 0.000 0.443 740 Y N -0.705 119.582 120.300 -0.023 0.000 2.421 740 Y HA -0.142 4.412 4.550 0.007 0.000 0.292 740 Y C 2.390 178.297 175.900 0.011 0.000 1.136 740 Y CA 0.698 58.793 58.100 -0.008 0.000 1.255 740 Y CB 0.067 38.522 38.460 -0.008 0.000 0.991 740 Y HN 0.167 nan 8.280 nan 0.000 0.552 741 V N -0.316 119.695 119.914 0.161 0.000 2.379 741 V HA -0.292 3.833 4.120 0.007 0.000 0.243 741 V C 1.987 178.192 176.094 0.185 0.000 1.035 741 V CA 1.597 63.984 62.300 0.146 0.000 1.035 741 V CB -0.387 31.508 31.823 0.120 0.000 0.673 741 V HN 0.422 nan 8.190 nan 0.000 0.457 742 M N 0.251 119.938 119.600 0.144 0.000 2.374 742 M HA -0.052 4.433 4.480 0.007 0.000 0.264 742 M C 1.958 178.338 176.300 0.133 0.000 1.067 742 M CA 1.711 57.127 55.300 0.194 0.000 1.103 742 M CB -0.392 32.218 32.600 0.017 0.000 1.402 742 M HN 0.355 nan 8.290 nan 0.000 0.444 743 A N -0.431 122.447 122.820 0.096 0.000 2.275 743 A HA 0.054 4.379 4.320 0.007 0.000 0.212 743 A C 2.034 179.668 177.584 0.082 0.000 1.201 743 A CA 0.919 53.000 52.037 0.073 0.000 0.843 743 A CB -0.348 18.697 19.000 0.075 0.000 0.873 743 A HN 0.492 nan 8.150 nan 0.000 0.492 744 S N -1.041 114.721 115.700 0.103 0.000 2.540 744 S HA 0.163 4.637 4.470 0.007 0.000 0.218 744 S C 0.459 175.117 174.600 0.096 0.000 0.977 744 S CA 0.363 58.615 58.200 0.087 0.000 0.918 744 S CB -0.404 62.847 63.200 0.085 0.000 0.806 744 S HN 0.541 nan 8.310 nan 0.000 0.496 745 V N 2.751 122.729 119.914 0.107 0.000 2.397 745 V HA 0.378 4.503 4.120 0.007 0.000 0.262 745 V C -0.989 175.149 176.094 0.074 0.000 1.047 745 V CA -0.131 62.255 62.300 0.143 0.000 1.003 745 V CB 0.238 32.107 31.823 0.076 0.000 1.037 745 V HN 0.377 nan 8.190 nan 0.000 0.480 746 D N 5.613 126.047 120.400 0.057 0.000 2.458 746 D HA 0.413 5.057 4.640 0.007 0.000 0.258 746 D C -0.636 175.427 176.300 -0.395 0.000 1.134 746 D CA -0.096 53.841 54.000 -0.106 0.000 0.915 746 D CB 0.438 41.214 40.800 -0.039 0.000 1.028 746 D HN 0.734 nan 8.370 nan 0.000 0.508 747 N N 2.355 120.769 118.700 -0.476 0.000 2.287 747 N HA 0.377 5.122 4.740 0.007 0.000 0.289 747 N C -2.247 173.072 175.510 -0.319 0.000 1.066 747 N CA -1.816 50.871 53.050 -0.605 0.000 0.841 747 N CB 2.284 40.089 38.487 -1.136 0.000 1.599 747 N HN -0.070 nan 8.380 nan 0.000 0.476 748 P HA -0.079 nan 4.420 nan 0.000 0.220 748 P C -0.342 176.695 177.300 -0.439 0.000 1.144 748 P CA 1.507 64.429 63.100 -0.296 0.000 0.800 748 P CB 0.080 31.556 31.700 -0.373 0.000 0.772 749 H N -3.040 115.955 119.070 -0.125 0.000 2.674 749 H HA 0.291 4.852 4.556 0.007 0.000 0.274 749 H C -0.311 174.938 175.328 -0.131 0.000 1.121 749 H CA -0.331 55.616 56.048 -0.168 0.000 1.132 749 H CB 0.512 30.186 29.762 -0.147 0.000 1.606 749 H HN -0.133 nan 8.280 nan 0.000 0.558 750 V N 0.799 120.678 119.914 -0.058 0.000 2.588 750 V HA 0.184 4.308 4.120 0.007 0.000 0.304 750 V C 0.043 176.116 176.094 -0.035 0.000 1.042 750 V CA -1.062 61.220 62.300 -0.030 0.000 0.877 750 V CB 1.824 33.634 31.823 -0.021 0.000 0.996 750 V HN 0.315 nan 8.190 nan 0.000 0.425 751 C N 4.285 123.585 119.300 0.000 0.000 2.601 751 C HA 0.509 4.974 4.460 0.007 0.000 0.409 751 C C 0.687 175.687 174.990 0.017 0.000 1.293 751 C CA -0.367 58.652 59.018 0.003 0.000 2.101 751 C CB 0.028 27.775 27.740 0.011 0.000 2.639 751 C HN 0.884 nan 8.230 nan 0.000 0.592 752 R N 1.423 121.924 120.500 0.003 0.000 2.589 752 R HA 0.543 4.887 4.340 0.007 0.000 0.293 752 R C -0.902 175.396 176.300 -0.003 0.000 0.963 752 R CA -0.817 55.290 56.100 0.013 0.000 0.905 752 R CB 0.863 31.162 30.300 -0.002 0.000 1.144 752 R HN 0.660 nan 8.270 nan 0.000 0.459 753 L N 5.431 126.657 121.223 0.005 0.000 2.433 753 L HA 0.077 4.422 4.340 0.007 0.000 0.275 753 L C 0.427 177.267 176.870 -0.050 0.000 1.128 753 L CA 0.649 55.468 54.840 -0.034 0.000 0.875 753 L CB 0.631 42.667 42.059 -0.038 0.000 1.171 753 L HN 0.766 nan 8.230 nan 0.000 0.463 754 L N 4.078 125.250 121.223 -0.086 0.000 2.189 754 L HA 0.369 4.713 4.340 0.007 0.000 0.199 754 L C 1.164 177.949 176.870 -0.141 0.000 1.074 754 L CA 0.576 55.350 54.840 -0.109 0.000 0.783 754 L CB -0.617 41.359 42.059 -0.138 0.000 0.955 754 L HN 0.734 nan 8.230 nan 0.000 0.460 755 G N -0.702 107.990 108.800 -0.180 0.000 2.730 755 G HA2 0.686 4.651 3.960 0.007 0.000 0.289 755 G HA3 0.686 4.651 3.960 0.007 0.000 0.289 755 G C -1.714 173.072 174.900 -0.189 0.000 1.341 755 G CA -0.328 44.652 45.100 -0.200 0.000 0.932 755 G HN -0.034 nan 8.290 nan 0.000 0.481 756 I N -1.144 119.323 120.570 -0.171 0.000 2.787 756 I HA 0.445 4.619 4.170 0.007 0.000 0.294 756 I C -1.458 174.602 176.117 -0.096 0.000 1.365 756 I CA -0.751 60.458 61.300 -0.150 0.000 1.029 756 I CB 2.162 40.071 38.000 -0.151 0.000 1.313 756 I HN 0.658 nan 8.210 nan 0.000 0.431 757 C N 8.623 127.888 119.300 -0.058 0.000 2.816 757 C HA 0.467 4.932 4.460 0.007 0.000 0.255 757 C C -0.758 174.261 174.990 0.048 0.000 1.141 757 C CA -0.724 58.326 59.018 0.052 0.000 1.554 757 C CB -0.674 27.199 27.740 0.221 0.000 1.778 757 C HN 0.525 nan 8.230 nan 0.000 0.429 758 L N 5.464 126.693 121.223 0.011 0.000 2.433 758 L HA 0.379 4.724 4.340 0.007 0.000 0.275 758 L C 1.218 178.103 176.870 0.024 0.000 1.128 758 L CA 1.100 55.943 54.840 0.005 0.000 0.875 758 L CB -0.027 42.020 42.059 -0.020 0.000 1.171 758 L HN 0.917 nan 8.230 nan 0.000 0.463 759 T N -1.276 113.294 114.554 0.027 0.000 2.560 759 T HA 0.170 4.524 4.350 0.007 0.000 0.208 759 T C 1.276 175.987 174.700 0.018 0.000 0.757 759 T CA 0.361 62.476 62.100 0.025 0.000 1.366 759 T CB 0.305 69.194 68.868 0.035 0.000 1.689 759 T HN 0.333 nan 8.240 nan 0.000 0.447 760 S N 1.312 117.023 115.700 0.019 0.000 2.382 760 S HA 0.092 4.567 4.470 0.007 0.000 0.228 760 S C 1.254 175.866 174.600 0.020 0.000 1.027 760 S CA 1.271 59.481 58.200 0.016 0.000 0.991 760 S CB -1.293 61.916 63.200 0.014 0.000 0.823 760 S HN 1.219 nan 8.310 nan 0.000 0.469 761 T N -1.140 113.432 114.554 0.031 0.000 2.841 761 T HA 0.719 5.073 4.350 0.007 0.000 0.276 761 T C -0.554 174.166 174.700 0.034 0.000 1.003 761 T CA -0.415 61.707 62.100 0.036 0.000 0.995 761 T CB 1.404 70.305 68.868 0.055 0.000 1.260 761 T HN 0.541 nan 8.240 nan 0.000 0.581 762 V N 0.523 120.455 119.914 0.030 0.000 2.487 762 V HA 0.622 4.746 4.120 0.007 0.000 0.298 762 V C -1.500 174.605 176.094 0.017 0.000 1.028 762 V CA -0.474 61.833 62.300 0.011 0.000 0.860 762 V CB 1.348 33.160 31.823 -0.018 0.000 0.991 762 V HN 1.006 nan 8.190 nan 0.000 0.427 763 Q N 5.813 125.616 119.800 0.006 0.000 2.340 763 Q HA 0.654 4.998 4.340 0.007 0.000 0.268 763 Q C -1.380 174.558 176.000 -0.104 0.000 1.031 763 Q CA -0.485 55.308 55.803 -0.016 0.000 0.804 763 Q CB 2.704 31.459 28.738 0.027 0.000 1.286 763 Q HN 0.799 nan 8.270 nan 0.000 0.448 764 L N 3.659 124.817 121.223 -0.110 0.000 2.298 764 L HA 0.495 4.839 4.340 0.007 0.000 0.284 764 L C -0.665 176.104 176.870 -0.168 0.000 1.013 764 L CA -0.851 53.906 54.840 -0.139 0.000 0.824 764 L CB 0.885 42.876 42.059 -0.114 0.000 1.221 764 L HN 0.441 nan 8.230 nan 0.000 0.418 765 I N 2.908 123.346 120.570 -0.219 0.000 2.342 765 I HA 0.457 4.632 4.170 0.007 0.000 0.291 765 I C 0.600 176.622 176.117 -0.158 0.000 1.010 765 I CA 0.076 61.236 61.300 -0.234 0.000 1.308 765 I CB 1.123 38.923 38.000 -0.332 0.000 1.400 765 I HN 0.652 nan 8.210 nan 0.000 0.488 766 T N 2.192 116.678 114.554 -0.114 0.000 2.778 766 T HA 0.360 4.715 4.350 0.007 0.000 0.293 766 T C -0.514 174.156 174.700 -0.050 0.000 1.144 766 T CA -0.916 61.139 62.100 -0.077 0.000 1.010 766 T CB 1.799 70.634 68.868 -0.054 0.000 1.325 766 T HN 0.510 nan 8.240 nan 0.000 0.515 767 Q N 0.661 120.443 119.800 -0.029 0.000 2.297 767 Q HA 0.402 4.747 4.340 0.007 0.000 0.267 767 Q C -0.602 175.404 176.000 0.010 0.000 1.006 767 Q CA -0.694 55.105 55.803 -0.006 0.000 0.896 767 Q CB 0.529 29.268 28.738 0.001 0.000 1.186 767 Q HN 0.596 nan 8.270 nan 0.000 0.392 768 L N 4.254 125.489 121.223 0.021 0.000 2.485 768 L HA 0.088 4.432 4.340 0.007 0.000 0.275 768 L C -0.727 176.165 176.870 0.037 0.000 1.207 768 L CA 0.991 55.848 54.840 0.029 0.000 0.855 768 L CB 0.587 42.668 42.059 0.035 0.000 1.114 768 L HN 0.694 nan 8.230 nan 0.000 0.485 769 M N 7.061 126.686 119.600 0.041 0.000 2.006 769 M HA 0.279 4.764 4.480 0.007 0.000 0.314 769 M C -1.720 174.611 176.300 0.052 0.000 0.926 769 M CA -1.656 53.684 55.300 0.067 0.000 0.906 769 M CB 0.935 33.579 32.600 0.073 0.000 1.422 769 M HN 0.389 nan 8.290 nan 0.000 0.397 770 P HA -0.096 nan 4.420 nan 0.000 0.218 770 P C 1.013 178.228 177.300 -0.140 0.000 1.146 770 P CA 1.573 64.602 63.100 -0.119 0.000 0.813 770 P CB 0.045 31.591 31.700 -0.256 0.000 0.778 771 F N -1.379 118.609 119.950 0.064 0.000 2.615 771 F HA 0.220 4.752 4.527 0.009 0.000 0.297 771 F C 1.827 177.668 175.800 0.069 0.000 1.124 771 F CA 0.715 58.763 58.000 0.079 0.000 1.451 771 F CB -0.500 38.503 39.000 0.006 0.000 1.103 771 F HN -0.012 nan 8.300 nan 0.000 0.569 772 G N -0.150 108.759 108.800 0.181 0.000 2.693 772 G HA2 -0.296 3.669 3.960 0.007 0.000 0.226 772 G HA3 -0.296 3.669 3.960 0.007 0.000 0.226 772 G C -0.188 174.757 174.900 0.074 0.000 1.354 772 G CA -0.977 44.191 45.100 0.112 0.000 0.873 772 G HN 0.623 nan 8.290 nan 0.000 0.562 773 C N -0.886 118.438 119.300 0.041 0.000 2.604 773 C HA 0.675 5.140 4.460 0.007 0.000 0.396 773 C C 2.151 177.121 174.990 -0.032 0.000 1.282 773 C CA 0.037 59.048 59.018 -0.011 0.000 2.292 773 C CB 0.630 28.362 27.740 -0.014 0.000 2.633 773 C HN 1.476 nan 8.230 nan 0.000 0.620 774 L N 1.967 123.111 121.223 -0.130 0.000 2.131 774 L HA -0.018 4.327 4.340 0.007 0.000 0.210 774 L C 2.089 178.881 176.870 -0.128 0.000 1.092 774 L CA 1.595 56.293 54.840 -0.237 0.000 0.759 774 L CB -1.108 40.707 42.059 -0.407 0.000 0.903 774 L HN 0.909 nan 8.230 nan 0.000 0.435 775 L N -0.184 121.002 121.223 -0.062 0.000 1.990 775 L HA -0.265 4.080 4.340 0.007 0.000 0.213 775 L C 2.000 178.895 176.870 0.041 0.000 1.072 775 L CA 2.238 57.079 54.840 0.001 0.000 0.755 775 L CB -1.091 40.990 42.059 0.036 0.000 0.889 775 L HN 0.340 nan 8.230 nan 0.000 0.432 776 D N -1.911 118.527 120.400 0.062 0.000 2.178 776 D HA -0.220 4.424 4.640 0.007 0.000 0.202 776 D C 2.023 178.402 176.300 0.132 0.000 0.974 776 D CA 1.425 55.481 54.000 0.094 0.000 0.841 776 D CB -0.428 40.430 40.800 0.096 0.000 0.953 776 D HN 0.516 nan 8.370 nan 0.000 0.478 777 Y N 1.704 122.003 120.300 -0.001 0.000 2.165 777 Y HA -0.247 4.307 4.550 0.006 0.000 0.286 777 Y C 2.173 178.108 175.900 0.058 0.000 1.155 777 Y CA 1.629 59.729 58.100 -0.001 0.000 1.164 777 Y CB -0.102 38.250 38.460 -0.181 0.000 0.978 777 Y HN -0.039 nan 8.280 nan 0.000 0.513 778 V N -1.624 118.336 119.914 0.076 0.000 2.788 778 V HA -0.068 4.057 4.120 0.007 0.000 0.251 778 V C 2.224 178.431 176.094 0.188 0.000 1.068 778 V CA 1.208 63.574 62.300 0.111 0.000 1.090 778 V CB -0.545 31.286 31.823 0.013 0.000 0.710 778 V HN 0.233 nan 8.190 nan 0.000 0.467 779 R N 1.341 121.919 120.500 0.130 0.000 2.083 779 R HA -0.096 4.248 4.340 0.007 0.000 0.237 779 R C 1.990 178.349 176.300 0.097 0.000 1.137 779 R CA 1.958 58.133 56.100 0.126 0.000 0.951 779 R CB -0.537 29.816 30.300 0.088 0.000 0.851 779 R HN 0.676 nan 8.270 nan 0.000 0.434 780 E N 0.017 120.264 120.200 0.079 0.000 2.445 780 E HA -0.010 4.345 4.350 0.007 0.000 0.189 780 E C 0.296 176.806 176.600 -0.150 0.000 1.069 780 E CA 0.188 56.582 56.400 -0.011 0.000 0.871 780 E CB 0.168 29.868 29.700 -0.000 0.000 0.991 780 E HN 0.471 nan 8.360 nan 0.000 0.481 781 H N -0.166 118.866 119.070 -0.064 0.000 2.637 781 H HA 0.191 4.752 4.556 0.007 0.000 0.245 781 H C 0.822 176.193 175.328 0.071 0.000 1.190 781 H CA -0.146 55.866 56.048 -0.060 0.000 0.934 781 H CB 0.573 30.214 29.762 -0.202 0.000 1.950 781 H HN 0.051 nan 8.280 nan 0.000 0.614 782 K N 0.361 120.812 120.400 0.085 0.000 2.160 782 K HA -0.128 4.196 4.320 0.007 0.000 0.206 782 K C 0.578 177.026 176.600 -0.253 0.000 1.047 782 K CA 1.322 57.491 56.287 -0.196 0.000 0.930 782 K CB 0.258 32.529 32.500 -0.381 0.000 0.720 782 K HN 0.257 nan 8.250 nan 0.000 0.450 783 D N -0.029 120.293 120.400 -0.130 0.000 2.348 783 D HA -0.011 4.633 4.640 0.007 0.000 0.211 783 D C 1.073 177.341 176.300 -0.052 0.000 0.998 783 D CA 0.683 54.612 54.000 -0.117 0.000 0.873 783 D CB 0.031 40.761 40.800 -0.117 0.000 0.925 783 D HN 0.311 nan 8.370 nan 0.000 0.524 784 N N -0.228 118.486 118.700 0.023 0.000 2.482 784 N HA 0.143 4.888 4.740 0.007 0.000 0.179 784 N C 0.415 175.951 175.510 0.044 0.000 1.039 784 N CA -0.151 52.922 53.050 0.037 0.000 0.884 784 N CB 0.943 39.517 38.487 0.145 0.000 1.113 784 N HN -0.014 nan 8.380 nan 0.000 0.440 785 I N 1.514 122.198 120.570 0.190 0.000 2.683 785 I HA 0.064 4.239 4.170 0.007 0.000 0.286 785 I C 0.977 177.148 176.117 0.092 0.000 1.175 785 I CA -0.188 61.227 61.300 0.192 0.000 1.429 785 I CB 0.392 38.652 38.000 0.434 0.000 1.371 785 I HN 0.049 nan 8.210 nan 0.000 0.569 786 G N 3.218 111.972 108.800 -0.077 0.000 2.509 786 G HA2 0.356 4.321 3.960 0.007 0.000 0.328 786 G HA3 0.356 4.321 3.960 0.007 0.000 0.328 786 G C 0.571 175.466 174.900 -0.008 0.000 1.194 786 G CA -0.499 44.571 45.100 -0.051 0.000 0.967 786 G HN 0.616 nan 8.290 nan 0.000 0.488 787 S N -0.206 115.506 115.700 0.021 0.000 2.359 787 S HA -0.234 4.240 4.470 0.007 0.000 0.223 787 S C 2.261 176.857 174.600 -0.006 0.000 1.039 787 S CA 1.858 60.076 58.200 0.029 0.000 1.042 787 S CB -0.417 62.816 63.200 0.055 0.000 0.915 787 S HN 0.656 nan 8.310 nan 0.000 0.439 788 Q N 0.365 120.169 119.800 0.007 0.000 2.096 788 Q HA -0.178 4.167 4.340 0.007 0.000 0.208 788 Q C 1.770 177.713 176.000 -0.094 0.000 0.993 788 Q CA 1.928 57.729 55.803 -0.003 0.000 0.862 788 Q CB -0.530 28.243 28.738 0.058 0.000 0.915 788 Q HN 0.738 nan 8.270 nan 0.000 0.416 789 Y N -0.659 119.390 120.300 -0.418 0.000 2.114 789 Y HA -0.232 4.321 4.550 0.005 0.000 0.284 789 Y C 2.014 177.168 175.900 -1.244 0.000 1.143 789 Y CA 1.006 58.566 58.100 -0.900 0.000 1.135 789 Y CB 0.002 37.918 38.460 -0.907 0.000 0.980 789 Y HN 0.116 nan 8.280 nan 0.000 0.499 790 L N -0.475 120.443 121.223 -0.510 0.000 2.046 790 L HA -0.273 4.072 4.340 0.007 0.000 0.208 790 L C 2.205 178.992 176.870 -0.138 0.000 1.077 790 L CA 1.182 55.931 54.840 -0.152 0.000 0.747 790 L CB -0.582 41.476 42.059 -0.003 0.000 0.896 790 L HN 0.285 nan 8.230 nan 0.000 0.432 791 L N -0.666 120.474 121.223 -0.139 0.000 2.141 791 L HA -0.182 4.162 4.340 0.007 0.000 0.209 791 L C 2.025 178.806 176.870 -0.149 0.000 1.094 791 L CA 1.308 56.101 54.840 -0.079 0.000 0.763 791 L CB -0.610 41.463 42.059 0.023 0.000 0.908 791 L HN 0.373 nan 8.230 nan 0.000 0.437 792 N N -0.977 117.572 118.700 -0.251 0.000 2.171 792 N HA -0.176 4.568 4.740 0.007 0.000 0.184 792 N C 1.690 177.080 175.510 -0.199 0.000 1.021 792 N CA 0.993 53.887 53.050 -0.261 0.000 0.854 792 N CB -0.063 38.196 38.487 -0.381 0.000 0.994 792 N HN 0.258 nan 8.380 nan 0.000 0.426 793 W N 1.240 122.416 121.300 -0.207 0.000 2.338 793 W HA -0.159 4.510 4.660 0.014 0.000 0.304 793 W C 2.237 178.598 176.519 -0.264 0.000 1.212 793 W CA 0.232 57.438 57.345 -0.232 0.000 1.264 793 W CB -1.492 27.841 29.460 -0.212 0.000 1.142 793 W HN 0.180 nan 8.180 nan 0.000 0.512 794 C N -0.337 118.887 119.300 -0.127 0.000 2.413 794 C HA -0.182 4.283 4.460 0.007 0.000 0.276 794 C C 2.810 177.663 174.990 -0.229 0.000 1.248 794 C CA 1.129 59.901 59.018 -0.411 0.000 1.742 794 C CB -1.406 25.667 27.740 -1.111 0.000 2.017 794 C HN 0.119 nan 8.230 nan 0.000 0.481 795 V N 0.505 120.319 119.914 -0.166 0.000 2.307 795 V HA -0.261 3.864 4.120 0.007 0.000 0.245 795 V C 2.461 178.472 176.094 -0.138 0.000 1.045 795 V CA 1.903 64.170 62.300 -0.055 0.000 1.024 795 V CB -0.950 30.849 31.823 -0.040 0.000 0.651 795 V HN 0.610 nan 8.190 nan 0.000 0.449 796 Q N -0.280 119.378 119.800 -0.237 0.000 2.050 796 Q HA -0.141 4.203 4.340 0.007 0.000 0.202 796 Q C 2.295 178.075 176.000 -0.366 0.000 0.980 796 Q CA 1.798 57.264 55.803 -0.561 0.000 0.840 796 Q CB -0.260 28.231 28.738 -0.411 0.000 0.898 796 Q HN 0.583 nan 8.270 nan 0.000 0.424 797 I N 0.554 121.058 120.570 -0.110 0.000 2.361 797 I HA -0.237 3.938 4.170 0.007 0.000 0.251 797 I C 2.332 178.526 176.117 0.128 0.000 1.133 797 I CA 0.794 62.105 61.300 0.018 0.000 1.413 797 I CB -0.415 37.614 38.000 0.050 0.000 1.073 797 I HN 0.152 nan 8.210 nan 0.000 0.424 798 A N 1.074 124.003 122.820 0.180 0.000 1.929 798 A HA -0.151 4.173 4.320 0.007 0.000 0.216 798 A C 2.343 179.919 177.584 -0.013 0.000 1.176 798 A CA 1.188 53.310 52.037 0.141 0.000 0.628 798 A CB -0.293 18.806 19.000 0.165 0.000 0.816 798 A HN 0.287 nan 8.150 nan 0.000 0.444 799 K N -0.554 119.801 120.400 -0.075 0.000 2.026 799 K HA -0.106 4.219 4.320 0.007 0.000 0.208 799 K C 2.181 178.770 176.600 -0.019 0.000 1.048 799 K CA 1.181 57.429 56.287 -0.066 0.000 0.929 799 K CB -0.511 31.898 32.500 -0.152 0.000 0.713 799 K HN 0.445 nan 8.250 nan 0.000 0.439 800 G N 1.696 110.475 108.800 -0.034 0.000 2.480 800 G HA2 -0.252 3.712 3.960 0.007 0.000 0.216 800 G HA3 -0.252 3.712 3.960 0.007 0.000 0.216 800 G C 1.495 176.356 174.900 -0.064 0.000 1.200 800 G CA 0.738 45.848 45.100 0.017 0.000 0.782 800 G HN 0.061 nan 8.290 nan 0.000 0.554 801 M N 1.035 120.488 119.600 -0.245 0.000 2.159 801 M HA -0.054 4.430 4.480 0.007 0.000 0.263 801 M C 2.236 178.091 176.300 -0.741 0.000 1.063 801 M CA 1.169 56.096 55.300 -0.622 0.000 1.110 801 M CB -1.234 30.681 32.600 -1.142 0.000 1.374 801 M HN 0.361 nan 8.290 nan 0.000 0.411 802 N N 0.290 118.710 118.700 -0.467 0.000 2.166 802 N HA -0.222 4.522 4.740 0.007 0.000 0.186 802 N C 1.661 177.107 175.510 -0.106 0.000 1.019 802 N CA 1.425 54.369 53.050 -0.176 0.000 0.856 802 N CB -0.420 38.069 38.487 0.004 0.000 0.993 802 N HN 0.374 nan 8.380 nan 0.000 0.426 803 Y N 0.819 121.019 120.300 -0.167 0.000 2.145 803 Y HA -0.025 4.530 4.550 0.008 0.000 0.286 803 Y C 2.024 177.829 175.900 -0.159 0.000 1.145 803 Y CA 1.502 59.525 58.100 -0.129 0.000 1.148 803 Y CB -0.486 37.916 38.460 -0.097 0.000 0.981 803 Y HN 0.089 nan 8.280 nan 0.000 0.507 804 L N 0.397 121.468 121.223 -0.253 0.000 2.127 804 L HA -0.245 4.099 4.340 0.007 0.000 0.211 804 L C 2.572 179.287 176.870 -0.259 0.000 1.089 804 L CA 1.997 56.635 54.840 -0.335 0.000 0.757 804 L CB -0.518 41.413 42.059 -0.213 0.000 0.899 804 L HN 0.406 nan 8.230 nan 0.000 0.434 805 E N 0.004 120.042 120.200 -0.270 0.000 2.107 805 E HA -0.210 4.145 4.350 0.007 0.000 0.191 805 E C 1.539 177.908 176.600 -0.384 0.000 0.982 805 E CA 1.020 57.159 56.400 -0.436 0.000 0.809 805 E CB 0.179 29.661 29.700 -0.364 0.000 0.756 805 E HN 0.415 nan 8.360 nan 0.000 0.459 806 D N 0.497 120.716 120.400 -0.303 0.000 2.149 806 D HA -0.148 4.497 4.640 0.007 0.000 0.198 806 D C 1.274 177.414 176.300 -0.267 0.000 0.990 806 D CA 0.952 54.801 54.000 -0.250 0.000 0.839 806 D CB -0.111 40.557 40.800 -0.219 0.000 0.948 806 D HN 0.127 nan 8.370 nan 0.000 0.460 807 R N 0.158 120.435 120.500 -0.371 0.000 2.391 807 R HA 0.236 4.581 4.340 0.007 0.000 0.249 807 R C 0.025 176.258 176.300 -0.110 0.000 0.957 807 R CA -0.250 55.680 56.100 -0.284 0.000 1.093 807 R CB 0.292 30.328 30.300 -0.441 0.000 1.156 807 R HN 0.032 nan 8.270 nan 0.000 0.526 808 R N 0.784 121.254 120.500 -0.051 0.000 3.405 808 R HA -0.162 4.183 4.340 0.007 0.000 0.258 808 R C -0.914 175.519 176.300 0.223 0.000 1.030 808 R CA 0.552 56.734 56.100 0.137 0.000 0.691 808 R CB -1.431 28.922 30.300 0.088 0.000 1.093 808 R HN 0.209 nan 8.270 nan 0.000 0.448 809 L N 0.204 121.583 121.223 0.259 0.000 2.341 809 L HA 0.516 4.860 4.340 0.007 0.000 0.278 809 L C 0.122 177.167 176.870 0.291 0.000 1.005 809 L CA -1.242 53.740 54.840 0.237 0.000 0.818 809 L CB 2.085 44.210 42.059 0.110 0.000 1.259 809 L HN -0.218 nan 8.230 nan 0.000 0.418 810 V N 2.239 122.267 119.914 0.190 0.000 2.350 810 V HA 0.128 4.252 4.120 0.007 0.000 0.276 810 V C 1.030 177.276 176.094 0.253 0.000 1.028 810 V CA -0.513 61.863 62.300 0.127 0.000 0.860 810 V CB 1.040 32.849 31.823 -0.023 0.000 0.990 810 V HN 0.770 nan 8.190 nan 0.000 0.453 811 H N 4.662 123.868 119.070 0.227 0.000 2.293 811 H HA -0.095 4.465 4.556 0.008 0.000 0.300 811 H C 1.962 177.338 175.328 0.079 0.000 1.082 811 H CA 2.328 58.528 56.048 0.253 0.000 1.308 811 H CB 0.371 30.248 29.762 0.192 0.000 1.375 811 H HN 0.741 nan 8.280 nan 0.000 0.495 812 R N -0.885 119.778 120.500 0.271 0.000 3.405 812 R HA -0.170 4.174 4.340 0.007 0.000 0.458 812 R C -0.732 175.643 176.300 0.124 0.000 0.589 812 R CA 1.304 57.436 56.100 0.052 0.000 1.480 812 R CB -1.189 28.976 30.300 -0.225 0.000 2.107 812 R HN 0.434 nan 8.270 nan 0.000 0.379 813 D N 0.128 120.744 120.400 0.360 0.000 2.968 813 D HA 0.180 4.825 4.640 0.007 0.000 0.301 813 D C -1.505 174.905 176.300 0.183 0.000 1.226 813 D CA -0.413 53.746 54.000 0.264 0.000 0.746 813 D CB 0.469 41.393 40.800 0.206 0.000 1.278 813 D HN 0.083 nan 8.370 nan 0.000 0.544 814 L N 1.699 122.951 121.223 0.048 0.000 2.290 814 L HA 0.847 5.192 4.340 0.007 0.000 0.284 814 L C -0.731 176.112 176.870 -0.045 0.000 1.078 814 L CA -0.003 54.742 54.840 -0.159 0.000 0.815 814 L CB 0.914 42.935 42.059 -0.064 0.000 1.162 814 L HN 0.303 nan 8.230 nan 0.000 0.435 815 A N 3.723 126.461 122.820 -0.137 0.000 2.597 815 A HA 0.670 4.994 4.320 0.007 0.000 0.292 815 A C 0.446 177.973 177.584 -0.095 0.000 1.057 815 A CA -0.140 51.788 52.037 -0.181 0.000 0.674 815 A CB 0.466 19.001 19.000 -0.775 0.000 1.278 815 A HN 1.095 nan 8.150 nan 0.000 0.416 816 A N 0.680 123.513 122.820 0.023 0.000 2.024 816 A HA -0.164 4.160 4.320 0.007 0.000 0.220 816 A C 1.936 179.488 177.584 -0.053 0.000 1.164 816 A CA 2.047 54.079 52.037 -0.008 0.000 0.643 816 A CB -0.649 18.387 19.000 0.061 0.000 0.806 816 A HN 1.038 nan 8.150 nan 0.000 0.451 817 R N -0.624 119.827 120.500 -0.082 0.000 2.152 817 R HA -0.040 4.304 4.340 0.007 0.000 0.232 817 R C -0.041 176.215 176.300 -0.073 0.000 1.117 817 R CA 1.493 57.543 56.100 -0.083 0.000 0.981 817 R CB -0.407 29.814 30.300 -0.132 0.000 0.870 817 R HN 0.386 nan 8.270 nan 0.000 0.451 818 N N 0.927 119.575 118.700 -0.087 0.000 2.389 818 N HA 0.161 4.905 4.740 0.007 0.000 0.260 818 N C -1.227 174.250 175.510 -0.056 0.000 1.191 818 N CA -0.131 52.890 53.050 -0.049 0.000 0.885 818 N CB 1.708 40.189 38.487 -0.010 0.000 1.162 818 N HN -0.041 nan 8.380 nan 0.000 0.512 819 V N 1.561 121.423 119.914 -0.085 0.000 2.370 819 V HA 0.396 4.520 4.120 0.007 0.000 0.283 819 V C 0.470 176.494 176.094 -0.116 0.000 1.023 819 V CA -0.731 61.505 62.300 -0.107 0.000 0.857 819 V CB 1.830 33.561 31.823 -0.154 0.000 0.985 819 V HN 0.106 nan 8.190 nan 0.000 0.443 820 L N 4.390 125.557 121.223 -0.093 0.000 2.421 820 L HA 0.569 4.913 4.340 0.007 0.000 0.263 820 L C -0.341 176.448 176.870 -0.135 0.000 1.122 820 L CA -0.735 54.056 54.840 -0.081 0.000 0.804 820 L CB 1.817 43.858 42.059 -0.030 0.000 1.150 820 L HN 0.346 nan 8.230 nan 0.000 0.457 821 V N 2.337 122.182 119.914 -0.114 0.000 2.334 821 V HA 0.156 4.281 4.120 0.007 0.000 0.281 821 V C 0.749 176.846 176.094 0.005 0.000 1.016 821 V CA -0.435 61.748 62.300 -0.194 0.000 0.832 821 V CB 1.216 32.791 31.823 -0.413 0.000 0.999 821 V HN 0.735 nan 8.190 nan 0.000 0.439 822 K N 2.740 123.153 120.400 0.023 0.000 2.044 822 K HA 0.034 4.359 4.320 0.007 0.000 0.204 822 K C 0.816 177.543 176.600 0.213 0.000 1.049 822 K CA 1.453 57.847 56.287 0.178 0.000 0.945 822 K CB 0.344 32.988 32.500 0.240 0.000 0.724 822 K HN 0.836 nan 8.250 nan 0.000 0.440 823 T N -3.796 110.713 114.554 -0.074 0.000 2.843 823 T HA 0.296 4.651 4.350 0.007 0.000 0.302 823 T C -2.622 171.660 174.700 -0.697 0.000 1.232 823 T CA -1.750 60.107 62.100 -0.405 0.000 1.009 823 T CB 1.711 70.461 68.868 -0.196 0.000 1.254 823 T HN -0.234 nan 8.240 nan 0.000 0.504 824 P HA -0.060 nan 4.420 nan 0.000 0.227 824 P C 0.702 177.791 177.300 -0.351 0.000 1.145 824 P CA 1.042 63.763 63.100 -0.631 0.000 0.769 824 P CB -0.044 31.430 31.700 -0.376 0.000 0.769 825 Q N -2.376 117.207 119.800 -0.362 0.000 2.086 825 Q HA 0.155 4.500 4.340 0.007 0.000 0.220 825 Q C -0.302 175.654 176.000 -0.073 0.000 0.792 825 Q CA -0.152 55.440 55.803 -0.353 0.000 1.062 825 Q CB 0.285 28.785 28.738 -0.397 0.000 1.198 825 Q HN 0.305 nan 8.270 nan 0.000 0.466 826 H N 0.487 119.486 119.070 -0.119 0.000 3.240 826 H HA 0.360 4.920 4.556 0.007 0.000 0.329 826 H C -1.607 173.697 175.328 -0.041 0.000 1.024 826 H CA -0.388 55.639 56.048 -0.035 0.000 1.487 826 H CB 1.870 31.586 29.762 -0.076 0.000 1.909 826 H HN 0.094 nan 8.280 nan 0.000 0.465 827 V N 2.141 121.872 119.914 -0.305 0.000 3.019 827 V HA 0.731 4.856 4.120 0.007 0.000 0.317 827 V C -0.635 175.283 176.094 -0.292 0.000 1.094 827 V CA -0.945 61.183 62.300 -0.286 0.000 1.000 827 V CB 2.365 34.039 31.823 -0.249 0.000 1.060 827 V HN 0.637 nan 8.190 nan 0.000 0.443 828 K N 2.205 122.490 120.400 -0.191 0.000 2.501 828 K HA 0.628 4.952 4.320 0.007 0.000 0.252 828 K C -1.347 175.218 176.600 -0.059 0.000 0.934 828 K CA -0.650 55.567 56.287 -0.117 0.000 0.797 828 K CB 2.708 35.146 32.500 -0.102 0.000 1.270 828 K HN 0.654 nan 8.250 nan 0.000 0.431 829 I N 2.146 122.705 120.570 -0.018 0.000 2.575 829 I HA 0.111 4.285 4.170 0.007 0.000 0.285 829 I C 0.185 176.357 176.117 0.091 0.000 1.085 829 I CA 0.398 61.711 61.300 0.023 0.000 1.403 829 I CB 0.928 38.950 38.000 0.037 0.000 1.409 829 I HN 0.609 nan 8.210 nan 0.000 0.557 830 T N 1.831 116.470 114.554 0.142 0.000 2.907 830 T HA 0.322 4.676 4.350 0.007 0.000 0.290 830 T C -0.469 174.336 174.700 0.176 0.000 1.066 830 T CA -0.596 61.579 62.100 0.125 0.000 1.012 830 T CB 1.502 70.396 68.868 0.043 0.000 1.184 830 T HN 0.615 nan 8.240 nan 0.000 0.522 831 D N -0.242 120.169 120.400 0.019 0.000 2.870 831 D HA -0.153 4.491 4.640 0.007 0.000 0.228 831 D C -0.485 175.621 176.300 -0.324 0.000 1.147 831 D CA 0.624 54.539 54.000 -0.141 0.000 0.757 831 D CB -1.673 39.055 40.800 -0.121 0.000 1.091 831 D HN 0.502 nan 8.370 nan 0.000 0.429 832 F N 0.315 120.007 119.950 -0.429 0.000 2.471 832 F HA 0.419 4.951 4.527 0.008 0.000 0.353 832 F C 1.739 177.270 175.800 -0.448 0.000 1.113 832 F CA 0.955 58.547 58.000 -0.679 0.000 1.262 832 F CB 0.737 39.522 39.000 -0.358 0.000 1.146 832 F HN 0.161 nan 8.300 nan 0.000 0.578 833 G N 4.942 112.901 108.800 -1.402 0.000 2.328 833 G HA2 -0.362 3.603 3.960 0.007 0.000 0.256 833 G HA3 -0.362 3.603 3.960 0.007 0.000 0.256 833 G C 1.188 175.676 174.900 -0.686 0.000 1.014 833 G CA 0.538 44.932 45.100 -1.176 0.000 0.620 833 G HN 0.749 nan 8.290 nan 0.000 0.530 834 L N 0.438 121.255 121.223 -0.675 0.000 2.013 834 L HA -0.125 4.219 4.340 0.007 0.000 0.212 834 L C 3.422 179.903 176.870 -0.649 0.000 1.073 834 L CA 2.351 56.786 54.840 -0.675 0.000 0.753 834 L CB -0.774 40.724 42.059 -0.935 0.000 0.890 834 L HN 0.533 nan 8.230 nan 0.000 0.432 835 A N 0.902 123.325 122.820 -0.661 0.000 1.873 835 A HA -0.265 4.060 4.320 0.007 0.000 0.218 835 A C 2.046 179.540 177.584 -0.149 0.000 1.193 835 A CA 2.226 54.102 52.037 -0.268 0.000 0.629 835 A CB -0.589 18.269 19.000 -0.236 0.000 0.826 835 A HN 0.567 nan 8.150 nan 0.000 0.447 836 K N -0.338 119.920 120.400 -0.236 0.000 2.589 836 K HA 0.314 4.638 4.320 0.007 0.000 0.204 836 K C -0.049 176.474 176.600 -0.128 0.000 1.029 836 K CA -0.101 56.088 56.287 -0.162 0.000 1.177 836 K CB -0.415 31.982 32.500 -0.172 0.000 0.902 836 K HN 0.457 nan 8.250 nan 0.000 0.501 854 I N 0.454 121.125 120.570 0.168 0.000 2.208 854 I HA -0.230 3.945 4.170 0.007 0.000 0.245 854 I C 1.645 177.809 176.117 0.079 0.000 1.097 854 I CA 1.179 62.530 61.300 0.084 0.000 1.363 854 I CB 0.016 38.013 38.000 -0.004 0.000 1.051 854 I HN 0.107 nan 8.210 nan 0.000 0.413 855 K N -0.243 120.228 120.400 0.117 0.000 2.585 855 K HA -0.154 4.171 4.320 0.007 0.000 0.194 855 K C 1.282 177.784 176.600 -0.164 0.000 1.037 855 K CA 0.756 56.978 56.287 -0.107 0.000 0.964 855 K CB 0.045 32.392 32.500 -0.255 0.000 0.787 855 K HN 0.517 nan 8.250 nan 0.000 0.488 856 W N -0.235 121.131 121.300 0.109 0.000 2.835 856 W HA 0.224 4.888 4.660 0.007 0.000 0.278 856 W C 0.198 176.813 176.519 0.161 0.000 1.075 856 W CA -0.395 57.066 57.345 0.193 0.000 1.439 856 W CB 0.318 29.890 29.460 0.187 0.000 0.927 856 W HN -0.038 nan 8.180 nan 0.000 0.604 857 M N 1.042 120.767 119.600 0.208 0.000 2.233 857 M HA 0.351 4.835 4.480 0.007 0.000 0.350 857 M C 0.747 176.717 176.300 -0.549 0.000 1.176 857 M CA -0.040 55.257 55.300 -0.005 0.000 1.150 857 M CB 0.773 33.396 32.600 0.039 0.000 1.530 857 M HN -0.244 nan 8.290 nan 0.000 0.459 858 A N 2.007 124.378 122.820 -0.748 0.000 2.429 858 A HA 0.117 4.441 4.320 0.007 0.000 0.242 858 A C 0.946 177.913 177.584 -1.028 0.000 1.088 858 A CA -0.474 50.661 52.037 -1.503 0.000 0.784 858 A CB 0.141 18.826 19.000 -0.526 0.000 1.038 858 A HN 0.964 nan 8.150 nan 0.000 0.501 859 L N 0.605 121.162 121.223 -1.110 0.000 2.012 859 L HA -0.181 4.164 4.340 0.007 0.000 0.210 859 L C 2.656 179.341 176.870 -0.307 0.000 1.073 859 L CA 2.801 57.327 54.840 -0.522 0.000 0.748 859 L CB -0.780 41.114 42.059 -0.276 0.000 0.891 859 L HN 0.900 nan 8.230 nan 0.000 0.431 860 E N -0.723 119.350 120.200 -0.210 0.000 2.204 860 E HA -0.208 4.146 4.350 0.007 0.000 0.195 860 E C 1.782 178.280 176.600 -0.169 0.000 0.990 860 E CA 1.597 57.956 56.400 -0.067 0.000 0.821 860 E CB -0.658 29.031 29.700 -0.018 0.000 0.750 860 E HN 0.705 nan 8.360 nan 0.000 0.477 861 S N 0.686 116.206 115.700 -0.300 0.000 2.446 861 S HA 0.090 4.564 4.470 0.007 0.000 0.225 861 S C 2.191 176.574 174.600 -0.363 0.000 1.016 861 S CA 0.314 58.227 58.200 -0.478 0.000 0.943 861 S CB -0.418 62.482 63.200 -0.499 0.000 0.786 861 S HN 0.225 nan 8.310 nan 0.000 0.508 862 I N 1.153 121.553 120.570 -0.283 0.000 2.406 862 I HA -0.033 4.142 4.170 0.007 0.000 0.249 862 I C 2.120 178.087 176.117 -0.251 0.000 1.122 862 I CA 1.002 62.169 61.300 -0.222 0.000 1.431 862 I CB -0.281 37.582 38.000 -0.229 0.000 1.087 862 I HN 0.255 nan 8.210 nan 0.000 0.424 863 L N -0.450 120.563 121.223 -0.350 0.000 2.221 863 L HA 0.013 4.357 4.340 0.007 0.000 0.202 863 L C 1.646 178.124 176.870 -0.654 0.000 1.074 863 L CA 0.786 55.293 54.840 -0.555 0.000 0.795 863 L CB -0.297 41.294 42.059 -0.779 0.000 0.960 863 L HN 0.318 nan 8.230 nan 0.000 0.458 864 H N -0.351 118.632 119.070 -0.144 0.000 2.662 864 H HA 0.288 4.849 4.556 0.007 0.000 0.268 864 H C 0.023 175.252 175.328 -0.164 0.000 1.152 864 H CA -0.343 55.630 56.048 -0.125 0.000 1.072 864 H CB 0.702 30.402 29.762 -0.104 0.000 1.660 864 H HN 0.086 nan 8.280 nan 0.000 0.584 865 R N 0.637 121.025 120.500 -0.185 0.000 3.627 865 R HA -0.151 4.194 4.340 0.007 0.000 0.281 865 R C -0.302 175.737 176.300 -0.435 0.000 1.140 865 R CA 0.329 56.243 56.100 -0.309 0.000 0.761 865 R CB -2.768 27.498 30.300 -0.058 0.000 1.181 865 R HN 0.440 nan 8.270 nan 0.000 0.472 866 I N 1.585 121.903 120.570 -0.420 0.000 2.291 866 I HA 0.143 4.318 4.170 0.007 0.000 0.292 866 I C 0.189 176.067 176.117 -0.398 0.000 1.064 866 I CA -0.391 60.740 61.300 -0.283 0.000 1.269 866 I CB 0.342 38.274 38.000 -0.114 0.000 1.418 866 I HN -0.063 nan 8.210 nan 0.000 0.485 867 Y N 4.749 125.058 120.300 0.015 0.000 2.342 867 Y HA 0.471 5.026 4.550 0.007 0.000 0.338 867 Y C 0.718 176.615 175.900 -0.005 0.000 0.965 867 Y CA -0.693 57.419 58.100 0.020 0.000 1.159 867 Y CB 1.638 40.114 38.460 0.026 0.000 1.157 867 Y HN 0.518 nan 8.280 nan 0.000 0.486 868 T N -3.012 111.622 114.554 0.134 0.000 2.865 868 T HA 0.285 4.640 4.350 0.007 0.000 0.294 868 T C 0.365 175.118 174.700 0.089 0.000 1.119 868 T CA -0.819 61.298 62.100 0.029 0.000 1.007 868 T CB 0.958 69.856 68.868 0.050 0.000 1.225 868 T HN 0.694 nan 8.240 nan 0.000 0.515 869 H N 0.015 119.208 119.070 0.205 0.000 2.390 869 H HA -0.092 4.468 4.556 0.008 0.000 0.298 869 H C 2.127 177.629 175.328 0.290 0.000 1.106 869 H CA 1.907 58.117 56.048 0.270 0.000 1.297 869 H CB 0.078 29.978 29.762 0.229 0.000 1.375 869 H HN 0.373 nan 8.280 nan 0.000 0.509 870 Q N 0.126 120.104 119.800 0.297 0.000 2.311 870 Q HA -0.048 4.296 4.340 0.007 0.000 0.203 870 Q C 2.347 178.493 176.000 0.243 0.000 0.954 870 Q CA 1.223 57.148 55.803 0.203 0.000 0.885 870 Q CB -0.020 28.805 28.738 0.145 0.000 0.963 870 Q HN 0.556 nan 8.270 nan 0.000 0.471 871 S N -0.271 115.578 115.700 0.249 0.000 2.562 871 S HA -0.031 4.444 4.470 0.007 0.000 0.221 871 S C 1.035 175.854 174.600 0.364 0.000 0.975 871 S CA 0.467 58.824 58.200 0.261 0.000 0.918 871 S CB 0.196 63.490 63.200 0.156 0.000 0.772 871 S HN 0.060 nan 8.310 nan 0.000 0.531 872 D N 1.282 121.927 120.400 0.408 0.000 2.301 872 D HA 0.137 4.781 4.640 0.007 0.000 0.206 872 D C 1.926 178.585 176.300 0.598 0.000 0.979 872 D CA 0.431 54.738 54.000 0.512 0.000 0.874 872 D CB 0.093 41.221 40.800 0.546 0.000 0.968 872 D HN 0.313 nan 8.370 nan 0.000 0.510 873 V N 0.910 121.040 119.914 0.362 0.000 2.515 873 V HA -0.174 3.950 4.120 0.007 0.000 0.250 873 V C 2.161 178.457 176.094 0.337 0.000 1.058 873 V CA 1.041 63.360 62.300 0.032 0.000 1.064 873 V CB -0.371 31.285 31.823 -0.280 0.000 0.675 873 V HN 0.360 nan 8.190 nan 0.000 0.461 874 W N 1.616 123.072 121.300 0.260 0.000 2.352 874 W HA -0.199 4.466 4.660 0.009 0.000 0.322 874 W C 2.617 179.440 176.519 0.506 0.000 1.208 874 W CA 2.209 59.800 57.345 0.411 0.000 1.286 874 W CB -0.853 28.821 29.460 0.358 0.000 1.167 874 W HN 0.330 nan 8.180 nan 0.000 0.469 875 S N -0.018 116.203 115.700 0.869 0.000 2.402 875 S HA -0.305 4.170 4.470 0.007 0.000 0.233 875 S C 1.530 176.505 174.600 0.625 0.000 1.030 875 S CA 1.880 60.513 58.200 0.721 0.000 1.003 875 S CB -1.143 62.378 63.200 0.536 0.000 0.813 875 S HN 0.480 nan 8.310 nan 0.000 0.477 876 Y N 2.314 122.892 120.300 0.462 0.000 2.163 876 Y HA -0.050 4.503 4.550 0.006 0.000 0.288 876 Y C 2.433 178.533 175.900 0.334 0.000 1.136 876 Y CA 1.341 59.669 58.100 0.380 0.000 1.147 876 Y CB -0.982 37.740 38.460 0.436 0.000 0.987 876 Y HN 0.203 nan 8.280 nan 0.000 0.509 877 G N 0.014 109.110 108.800 0.494 0.000 2.491 877 G HA2 -0.298 3.667 3.960 0.007 0.000 0.218 877 G HA3 -0.298 3.667 3.960 0.007 0.000 0.218 877 G C 1.701 176.902 174.900 0.501 0.000 1.180 877 G CA 1.699 46.977 45.100 0.297 0.000 0.774 877 G HN 0.372 nan 8.290 nan 0.000 0.562 878 V N 1.027 121.384 119.914 0.738 0.000 2.324 878 V HA -0.237 3.888 4.120 0.007 0.000 0.250 878 V C 3.177 179.560 176.094 0.481 0.000 1.060 878 V CA 2.470 65.103 62.300 0.554 0.000 1.042 878 V CB -1.052 30.977 31.823 0.344 0.000 0.650 878 V HN 0.432 nan 8.190 nan 0.000 0.450 879 T N 0.203 114.994 114.554 0.396 0.000 2.635 879 T HA -0.205 4.150 4.350 0.007 0.000 0.267 879 T C 1.931 176.701 174.700 0.116 0.000 1.040 879 T CA 1.873 64.121 62.100 0.247 0.000 1.156 879 T CB -0.385 68.521 68.868 0.063 0.000 0.863 879 T HN 0.334 nan 8.240 nan 0.000 0.430 880 V N -0.089 119.820 119.914 -0.009 0.000 2.380 880 V HA -0.208 3.917 4.120 0.007 0.000 0.251 880 V C 1.985 178.168 176.094 0.148 0.000 1.063 880 V CA 1.707 63.991 62.300 -0.026 0.000 1.055 880 V CB -0.838 30.968 31.823 -0.029 0.000 0.657 880 V HN 0.614 nan 8.190 nan 0.000 0.455 881 W N 1.207 122.582 121.300 0.125 0.000 2.335 881 W HA -0.180 4.485 4.660 0.008 0.000 0.311 881 W C 2.432 178.996 176.519 0.074 0.000 1.213 881 W CA 2.077 59.512 57.345 0.150 0.000 1.274 881 W CB -0.170 29.428 29.460 0.229 0.000 1.148 881 W HN 0.268 nan 8.180 nan 0.000 0.498 882 E N 0.030 120.389 120.200 0.264 0.000 2.097 882 E HA -0.290 4.065 4.350 0.007 0.000 0.196 882 E C 2.179 178.709 176.600 -0.116 0.000 1.000 882 E CA 2.086 58.530 56.400 0.074 0.000 0.804 882 E CB -0.702 29.145 29.700 0.245 0.000 0.740 882 E HN 0.362 nan 8.360 nan 0.000 0.454 883 L N 0.038 121.203 121.223 -0.096 0.000 2.017 883 L HA -0.175 4.169 4.340 0.007 0.000 0.208 883 L C 2.414 179.084 176.870 -0.335 0.000 1.073 883 L CA 0.723 55.455 54.840 -0.181 0.000 0.745 883 L CB -0.366 41.635 42.059 -0.097 0.000 0.894 883 L HN 0.240 nan 8.230 nan 0.000 0.432 884 M N -0.516 118.932 119.600 -0.254 0.000 2.557 884 M HA -0.039 4.445 4.480 0.007 0.000 0.259 884 M C 1.979 178.118 176.300 -0.268 0.000 1.086 884 M CA 1.332 56.485 55.300 -0.245 0.000 1.096 884 M CB -1.271 31.271 32.600 -0.098 0.000 1.424 884 M HN 0.393 nan 8.290 nan 0.000 0.488 885 T N -4.530 109.784 114.554 -0.400 0.000 3.054 885 T HA 0.214 4.569 4.350 0.007 0.000 0.255 885 T C 0.392 175.104 174.700 0.020 0.000 1.035 885 T CA -0.442 61.458 62.100 -0.332 0.000 0.941 885 T CB -0.494 67.804 68.868 -0.950 0.000 1.026 885 T HN 0.225 nan 8.240 nan 0.000 0.533 886 F N 1.675 121.529 119.950 -0.159 0.000 2.985 886 F HA -0.048 4.483 4.527 0.006 0.000 0.303 886 F C 1.429 177.192 175.800 -0.062 0.000 0.976 886 F CA 0.794 58.752 58.000 -0.069 0.000 1.013 886 F CB -1.949 37.023 39.000 -0.047 0.000 1.060 886 F HN 0.592 nan 8.300 nan 0.000 0.780 887 G N -0.481 108.335 108.800 0.027 0.000 2.176 887 G HA2 -0.253 3.712 3.960 0.007 0.000 0.253 887 G HA3 -0.253 3.712 3.960 0.007 0.000 0.253 887 G C 0.326 175.269 174.900 0.072 0.000 0.979 887 G CA 0.170 45.309 45.100 0.066 0.000 0.641 887 G HN 0.894 nan 8.290 nan 0.000 0.530 888 S N 0.181 115.860 115.700 -0.036 0.000 2.560 888 S HA 0.416 4.891 4.470 0.007 0.000 0.284 888 S C 0.855 175.565 174.600 0.183 0.000 1.327 888 S CA 0.231 58.422 58.200 -0.015 0.000 1.055 888 S CB 0.387 63.429 63.200 -0.263 0.000 0.868 888 S HN 0.433 nan 8.310 nan 0.000 0.506 889 K N 4.119 124.658 120.400 0.230 0.000 2.382 889 K HA 0.266 4.591 4.320 0.007 0.000 0.275 889 K C -2.489 174.299 176.600 0.313 0.000 1.009 889 K CA -1.226 55.215 56.287 0.256 0.000 0.970 889 K CB 0.363 32.963 32.500 0.166 0.000 0.934 889 K HN 0.351 nan 8.250 nan 0.000 0.479 890 P HA 0.089 nan 4.420 nan 0.000 0.281 890 P C -1.273 175.804 177.300 -0.373 0.000 1.252 890 P CA -0.158 62.647 63.100 -0.491 0.000 0.778 890 P CB 0.334 31.599 31.700 -0.725 0.000 0.895 891 Y N -0.138 119.908 120.300 -0.424 0.000 3.168 891 Y HA -0.269 4.286 4.550 0.008 0.000 0.207 891 Y C 0.619 176.438 175.900 -0.136 0.000 1.280 891 Y CA 0.035 57.971 58.100 -0.274 0.000 1.235 891 Y CB -2.328 35.950 38.460 -0.303 0.000 1.370 891 Y HN 0.371 nan 8.280 nan 0.000 0.537 892 D N 0.522 120.931 120.400 0.014 0.000 2.434 892 D HA 0.363 5.007 4.640 0.007 0.000 0.252 892 D C 1.226 177.554 176.300 0.047 0.000 1.185 892 D CA 2.205 56.236 54.000 0.051 0.000 0.886 892 D CB 0.558 41.406 40.800 0.079 0.000 1.148 892 D HN 0.620 nan 8.370 nan 0.000 0.483 893 G N 3.747 112.573 108.800 0.043 0.000 2.490 893 G HA2 -0.259 3.705 3.960 0.007 0.000 0.214 893 G HA3 -0.259 3.705 3.960 0.007 0.000 0.214 893 G C 0.631 175.545 174.900 0.024 0.000 1.151 893 G CA -0.037 45.083 45.100 0.033 0.000 0.684 893 G HN 0.600 nan 8.290 nan 0.000 0.518 894 I N 3.914 124.499 120.570 0.024 0.000 2.741 894 I HA 0.160 4.335 4.170 0.007 0.000 0.288 894 I C -1.680 174.432 176.117 -0.009 0.000 1.192 894 I CA -1.182 60.121 61.300 0.005 0.000 1.426 894 I CB 0.353 38.355 38.000 0.003 0.000 1.367 894 I HN 0.013 nan 8.210 nan 0.000 0.563 895 P HA -0.110 nan 4.420 nan 0.000 0.255 895 P C 0.453 177.732 177.300 -0.036 0.000 1.161 895 P CA 0.307 63.396 63.100 -0.019 0.000 0.768 895 P CB 0.708 32.395 31.700 -0.022 0.000 0.746 896 A N 3.669 126.475 122.820 -0.023 0.000 1.908 896 A HA -0.169 4.155 4.320 0.007 0.000 0.218 896 A C 1.939 179.494 177.584 -0.049 0.000 1.181 896 A CA 1.776 53.794 52.037 -0.032 0.000 0.627 896 A CB -1.029 17.974 19.000 0.006 0.000 0.818 896 A HN 0.479 nan 8.150 nan 0.000 0.445 897 S N -0.310 115.368 115.700 -0.037 0.000 2.660 897 S HA 0.046 4.520 4.470 0.007 0.000 0.228 897 S C 0.543 175.108 174.600 -0.058 0.000 0.966 897 S CA 0.575 58.750 58.200 -0.043 0.000 0.940 897 S CB -0.145 63.037 63.200 -0.030 0.000 0.773 897 S HN 0.675 nan 8.310 nan 0.000 0.535 898 E N 0.007 120.165 120.200 -0.070 0.000 3.254 898 E HA 0.235 4.590 4.350 0.007 0.000 0.184 898 E C 0.363 176.897 176.600 -0.109 0.000 0.967 898 E CA -0.084 56.269 56.400 -0.078 0.000 1.311 898 E CB 0.416 30.081 29.700 -0.058 0.000 1.071 898 E HN 0.250 nan 8.360 nan 0.000 0.456 899 I N 1.106 121.589 120.570 -0.145 0.000 2.353 899 I HA -0.200 3.974 4.170 0.007 0.000 0.248 899 I C 2.584 178.571 176.117 -0.217 0.000 1.119 899 I CA 1.396 62.561 61.300 -0.225 0.000 1.417 899 I CB -0.751 37.069 38.000 -0.300 0.000 1.078 899 I HN 0.168 nan 8.210 nan 0.000 0.421 900 S N 0.830 116.423 115.700 -0.179 0.000 2.368 900 S HA -0.233 4.242 4.470 0.007 0.000 0.226 900 S C 2.192 176.722 174.600 -0.117 0.000 1.044 900 S CA 1.953 60.057 58.200 -0.160 0.000 1.062 900 S CB -0.932 62.175 63.200 -0.154 0.000 0.931 900 S HN 0.405 nan 8.310 nan 0.000 0.440 901 S N 3.122 118.763 115.700 -0.098 0.000 2.368 901 S HA -0.160 4.314 4.470 0.007 0.000 0.226 901 S C 1.966 176.530 174.600 -0.060 0.000 1.044 901 S CA 1.645 59.804 58.200 -0.068 0.000 1.062 901 S CB -0.962 62.203 63.200 -0.059 0.000 0.931 901 S HN 0.810 nan 8.310 nan 0.000 0.440 902 I N 0.507 121.029 120.570 -0.081 0.000 2.423 902 I HA -0.128 4.047 4.170 0.007 0.000 0.254 902 I C 1.782 177.867 176.117 -0.054 0.000 1.151 902 I CA 1.408 62.666 61.300 -0.069 0.000 1.421 902 I CB -0.320 37.621 38.000 -0.098 0.000 1.079 902 I HN 0.082 nan 8.210 nan 0.000 0.431 903 L N 0.816 121.998 121.223 -0.069 0.000 2.109 903 L HA -0.058 4.287 4.340 0.007 0.000 0.207 903 L C 2.513 179.407 176.870 0.039 0.000 1.086 903 L CA 1.670 56.509 54.840 -0.001 0.000 0.760 903 L CB -1.203 40.868 42.059 0.020 0.000 0.910 903 L HN 0.352 nan 8.230 nan 0.000 0.437 904 E N -0.840 119.367 120.200 0.012 0.000 2.265 904 E HA -0.189 4.166 4.350 0.007 0.000 0.196 904 E C 1.840 178.455 176.600 0.025 0.000 0.996 904 E CA 0.593 57.006 56.400 0.023 0.000 0.832 904 E CB 0.120 29.822 29.700 0.003 0.000 0.756 904 E HN 0.282 nan 8.360 nan 0.000 0.491 905 K N -0.824 119.586 120.400 0.016 0.000 2.365 905 K HA -0.012 4.313 4.320 0.007 0.000 0.199 905 K C 1.111 177.731 176.600 0.033 0.000 1.045 905 K CA 0.922 57.221 56.287 0.019 0.000 0.962 905 K CB 0.532 33.039 32.500 0.011 0.000 0.759 905 K HN 0.272 nan 8.250 nan 0.000 0.469 906 G N 2.333 111.160 108.800 0.046 0.000 2.167 906 G HA2 -0.177 3.787 3.960 0.007 0.000 0.194 906 G HA3 -0.177 3.787 3.960 0.007 0.000 0.194 906 G C -0.621 174.319 174.900 0.066 0.000 1.027 906 G CA -0.366 44.771 45.100 0.061 0.000 0.717 906 G HN 0.320 nan 8.290 nan 0.000 0.501 907 E N 0.820 121.055 120.200 0.059 0.000 2.134 907 E HA 0.598 4.952 4.350 0.007 0.000 0.278 907 E C 0.103 176.752 176.600 0.082 0.000 0.959 907 E CA -0.734 55.706 56.400 0.067 0.000 0.783 907 E CB 1.490 31.219 29.700 0.049 0.000 1.095 907 E HN 0.164 nan 8.360 nan 0.000 0.399 908 R N 1.863 122.420 120.500 0.095 0.000 2.854 908 R HA 0.439 4.784 4.340 0.007 0.000 0.271 908 R C 0.118 176.367 176.300 -0.084 0.000 0.996 908 R CA -1.283 54.831 56.100 0.023 0.000 0.961 908 R CB 1.058 31.486 30.300 0.212 0.000 1.182 908 R HN 0.487 nan 8.270 nan 0.000 0.479 909 L N 3.985 124.861 121.223 -0.579 0.000 2.667 909 L HA -0.073 4.272 4.340 0.007 0.000 0.296 909 L C -1.510 175.307 176.870 -0.088 0.000 1.252 909 L CA -0.394 53.957 54.840 -0.815 0.000 0.891 909 L CB -0.158 40.857 42.059 -1.739 0.000 1.141 909 L HN 0.242 nan 8.230 nan 0.000 0.501 910 P HA -0.104 nan 4.420 nan 0.000 0.267 910 P C -0.826 176.575 177.300 0.170 0.000 1.200 910 P CA -0.186 62.993 63.100 0.132 0.000 0.772 910 P CB 0.484 32.263 31.700 0.131 0.000 0.855 911 Q N 3.616 123.263 119.800 -0.255 0.000 2.247 911 Q HA 0.070 4.414 4.340 0.007 0.000 0.288 911 Q C -1.972 173.914 176.000 -0.190 0.000 1.079 911 Q CA -1.355 53.998 55.803 -0.751 0.000 0.932 911 Q CB -0.261 27.830 28.738 -1.079 0.000 1.133 911 Q HN 0.293 nan 8.270 nan 0.000 0.377 912 P HA -0.023 nan 4.420 nan 0.000 0.265 912 P C -2.245 175.016 177.300 -0.066 0.000 1.187 912 P CA -0.860 62.189 63.100 -0.084 0.000 0.766 912 P CB 0.333 31.963 31.700 -0.117 0.000 0.820 913 P HA -0.175 nan 4.420 nan 0.000 0.214 913 P C 1.347 178.649 177.300 0.004 0.000 1.163 913 P CA 1.397 64.485 63.100 -0.020 0.000 0.889 913 P CB -0.433 31.261 31.700 -0.011 0.000 0.790 914 I N -4.131 116.462 120.570 0.038 0.000 3.291 914 I HA 0.039 4.213 4.170 0.007 0.000 0.279 914 I C 0.200 176.355 176.117 0.062 0.000 1.294 914 I CA 0.257 61.597 61.300 0.068 0.000 1.428 914 I CB -0.812 37.272 38.000 0.139 0.000 1.070 914 I HN -0.187 nan 8.210 nan 0.000 0.478 915 C N 2.891 122.219 119.300 0.047 0.000 2.601 915 C HA 0.379 4.844 4.460 0.007 0.000 0.409 915 C C 1.545 176.572 174.990 0.063 0.000 1.293 915 C CA -0.026 59.038 59.018 0.077 0.000 2.101 915 C CB 0.742 28.541 27.740 0.097 0.000 2.639 915 C HN 0.627 nan 8.230 nan 0.000 0.592 916 T N 0.482 115.090 114.554 0.089 0.000 2.865 916 T HA 0.278 4.633 4.350 0.007 0.000 0.302 916 T C 1.021 175.782 174.700 0.103 0.000 1.078 916 T CA -0.370 61.769 62.100 0.064 0.000 0.942 916 T CB 0.361 69.248 68.868 0.031 0.000 1.387 916 T HN 0.434 nan 8.240 nan 0.000 0.557 917 I N 0.695 121.314 120.570 0.080 0.000 2.584 917 I HA 0.102 4.276 4.170 0.007 0.000 0.255 917 I C 1.502 177.678 176.117 0.098 0.000 1.145 917 I CA 1.046 62.416 61.300 0.116 0.000 1.462 917 I CB -0.955 37.089 38.000 0.074 0.000 1.102 917 I HN 0.680 nan 8.210 nan 0.000 0.433 918 D N 0.129 120.572 120.400 0.071 0.000 2.092 918 D HA -0.200 4.444 4.640 0.007 0.000 0.193 918 D C 2.324 178.659 176.300 0.059 0.000 0.994 918 D CA 1.922 55.967 54.000 0.075 0.000 0.828 918 D CB -0.452 40.451 40.800 0.171 0.000 0.963 918 D HN 0.243 nan 8.370 nan 0.000 0.450 919 V N -0.016 119.971 119.914 0.121 0.000 2.343 919 V HA -0.255 3.870 4.120 0.007 0.000 0.247 919 V C 2.001 178.174 176.094 0.131 0.000 1.051 919 V CA 1.383 63.752 62.300 0.114 0.000 1.036 919 V CB -0.583 31.365 31.823 0.209 0.000 0.654 919 V HN 0.244 nan 8.190 nan 0.000 0.451 920 Y N -0.725 119.588 120.300 0.022 0.000 2.263 920 Y HA -0.115 4.439 4.550 0.007 0.000 0.292 920 Y C 2.494 178.352 175.900 -0.070 0.000 1.130 920 Y CA 1.168 59.272 58.100 0.006 0.000 1.179 920 Y CB -0.178 38.311 38.460 0.049 0.000 0.998 920 Y HN 0.075 nan 8.280 nan 0.000 0.532 921 M N 0.064 119.584 119.600 -0.133 0.000 2.080 921 M HA -0.249 4.236 4.480 0.007 0.000 0.260 921 M C 2.226 178.342 176.300 -0.307 0.000 1.068 921 M CA 1.645 56.803 55.300 -0.236 0.000 1.109 921 M CB -1.168 31.363 32.600 -0.115 0.000 1.342 921 M HN 0.341 nan 8.290 nan 0.000 0.405 922 I N -0.598 119.827 120.570 -0.243 0.000 2.163 922 I HA -0.382 3.792 4.170 0.007 0.000 0.243 922 I C 2.462 178.356 176.117 -0.372 0.000 1.085 922 I CA 1.281 62.423 61.300 -0.263 0.000 1.347 922 I CB -0.422 37.433 38.000 -0.241 0.000 1.044 922 I HN 0.311 nan 8.210 nan 0.000 0.408 923 M N -0.145 119.204 119.600 -0.418 0.000 2.080 923 M HA -0.215 4.269 4.480 0.007 0.000 0.260 923 M C 2.494 177.959 176.300 -1.393 0.000 1.068 923 M CA 1.717 56.554 55.300 -0.772 0.000 1.109 923 M CB -0.519 31.772 32.600 -0.515 0.000 1.342 923 M HN 0.155 nan 8.290 nan 0.000 0.405 924 R N 0.890 120.752 120.500 -1.063 0.000 2.083 924 R HA -0.119 4.226 4.340 0.007 0.000 0.237 924 R C 1.995 177.940 176.300 -0.592 0.000 1.137 924 R CA 1.513 57.132 56.100 -0.803 0.000 0.951 924 R CB -0.858 29.093 30.300 -0.581 0.000 0.851 924 R HN 0.491 nan 8.270 nan 0.000 0.434 925 K N 0.149 120.266 120.400 -0.472 0.000 2.074 925 K HA -0.147 4.178 4.320 0.007 0.000 0.209 925 K C 2.283 178.675 176.600 -0.347 0.000 1.048 925 K CA 1.798 57.894 56.287 -0.319 0.000 0.926 925 K CB -0.377 31.973 32.500 -0.250 0.000 0.713 925 K HN 0.180 nan 8.250 nan 0.000 0.444 926 C N -0.105 118.880 119.300 -0.525 0.000 2.403 926 C HA -0.115 4.350 4.460 0.007 0.000 0.282 926 C C 1.461 176.178 174.990 -0.456 0.000 1.297 926 C CA 0.211 58.947 59.018 -0.469 0.000 1.785 926 C CB -0.922 26.477 27.740 -0.569 0.000 1.963 926 C HN 0.570 nan 8.230 nan 0.000 0.507 927 W N -0.463 120.471 121.300 -0.610 0.000 3.067 927 W HA 0.444 5.109 4.660 0.008 0.000 0.417 927 W C 0.334 176.533 176.519 -0.532 0.000 1.029 927 W CA -1.222 55.364 57.345 -1.264 0.000 1.992 927 W CB -1.261 27.315 29.460 -1.473 0.000 1.122 927 W HN 0.291 nan 8.180 nan 0.000 0.681 928 M N 0.827 120.403 119.600 -0.039 0.000 2.248 928 M HA 0.005 4.490 4.480 0.007 0.000 0.345 928 M C 1.493 177.949 176.300 0.259 0.000 1.243 928 M CA 0.491 55.839 55.300 0.080 0.000 1.090 928 M CB 1.243 33.858 32.600 0.025 0.000 1.683 928 M HN -0.114 nan 8.290 nan 0.000 0.450 929 I N 0.344 121.059 120.570 0.241 0.000 2.454 929 I HA -0.179 3.996 4.170 0.007 0.000 0.254 929 I C 0.944 177.171 176.117 0.184 0.000 1.156 929 I CA 0.870 62.327 61.300 0.260 0.000 1.433 929 I CB -0.327 37.776 38.000 0.171 0.000 1.082 929 I HN 0.634 nan 8.210 nan 0.000 0.432 930 D N 1.022 121.502 120.400 0.134 0.000 2.339 930 D HA 0.280 4.924 4.640 0.007 0.000 0.241 930 D C 0.952 177.317 176.300 0.109 0.000 1.183 930 D CA 0.116 54.173 54.000 0.096 0.000 0.859 930 D CB 1.609 42.444 40.800 0.058 0.000 1.067 930 D HN 0.130 nan 8.370 nan 0.000 0.484 931 A N 4.355 127.244 122.820 0.115 0.000 1.883 931 A HA -0.198 4.126 4.320 0.007 0.000 0.217 931 A C 1.581 179.214 177.584 0.082 0.000 1.186 931 A CA 1.347 53.459 52.037 0.126 0.000 0.624 931 A CB -0.209 18.859 19.000 0.113 0.000 0.822 931 A HN 0.637 nan 8.150 nan 0.000 0.444 932 D N 0.022 120.456 120.400 0.057 0.000 2.378 932 D HA -0.021 4.624 4.640 0.007 0.000 0.222 932 D C 1.303 177.613 176.300 0.017 0.000 0.980 932 D CA 1.051 55.072 54.000 0.036 0.000 0.907 932 D CB -0.105 40.712 40.800 0.029 0.000 0.899 932 D HN 0.390 nan 8.370 nan 0.000 0.527 933 S N -0.053 115.659 115.700 0.021 0.000 2.556 933 S HA 0.105 4.580 4.470 0.007 0.000 0.216 933 S C 0.828 175.415 174.600 -0.023 0.000 0.970 933 S CA -0.274 57.926 58.200 -0.000 0.000 0.912 933 S CB 0.792 63.996 63.200 0.007 0.000 0.790 933 S HN 0.176 nan 8.310 nan 0.000 0.504 934 R N 1.853 122.344 120.500 -0.015 0.000 2.528 934 R HA 0.377 4.722 4.340 0.007 0.000 0.271 934 R C -2.841 173.399 176.300 -0.100 0.000 1.056 934 R CA -1.996 54.069 56.100 -0.058 0.000 1.117 934 R CB -0.111 30.180 30.300 -0.015 0.000 1.085 934 R HN 0.008 nan 8.270 nan 0.000 0.530 935 P HA 0.009 nan 4.420 nan 0.000 0.269 935 P C -1.027 176.127 177.300 -0.243 0.000 1.209 935 P CA 0.098 63.087 63.100 -0.185 0.000 0.776 935 P CB 0.537 32.107 31.700 -0.217 0.000 0.876 936 K N 2.233 122.519 120.400 -0.190 0.000 2.130 936 K HA 0.285 4.610 4.320 0.007 0.000 0.268 936 K C 0.724 177.212 176.600 -0.187 0.000 0.983 936 K CA -0.493 55.685 56.287 -0.181 0.000 0.893 936 K CB 0.643 33.107 32.500 -0.061 0.000 1.066 936 K HN 0.277 nan 8.250 nan 0.000 0.450 937 F N 2.134 122.021 119.950 -0.106 0.000 2.115 937 F HA -0.300 4.231 4.527 0.007 0.000 0.300 937 F C 2.561 178.298 175.800 -0.105 0.000 1.092 937 F CA 1.758 59.666 58.000 -0.154 0.000 1.245 937 F CB -0.453 38.460 39.000 -0.144 0.000 0.995 937 F HN 0.643 nan 8.300 nan 0.000 0.481 938 R N 0.823 121.383 120.500 0.100 0.000 2.133 938 R HA -0.236 4.108 4.340 0.007 0.000 0.247 938 R C 1.638 177.943 176.300 0.009 0.000 1.151 938 R CA 2.207 58.333 56.100 0.042 0.000 0.971 938 R CB -1.063 29.248 30.300 0.019 0.000 0.866 938 R HN 0.373 nan 8.270 nan 0.000 0.447 939 E N 1.033 121.218 120.200 -0.025 0.000 2.076 939 E HA -0.048 4.307 4.350 0.007 0.000 0.190 939 E C 2.228 178.794 176.600 -0.056 0.000 0.979 939 E CA 1.029 57.398 56.400 -0.051 0.000 0.807 939 E CB -0.113 29.540 29.700 -0.079 0.000 0.761 939 E HN 0.307 nan 8.360 nan 0.000 0.454 940 L N 1.034 122.220 121.223 -0.062 0.000 2.042 940 L HA -0.203 4.141 4.340 0.007 0.000 0.210 940 L C 2.449 179.399 176.870 0.133 0.000 1.076 940 L CA 1.021 55.858 54.840 -0.004 0.000 0.749 940 L CB -0.459 41.560 42.059 -0.067 0.000 0.893 940 L HN 0.156 nan 8.230 nan 0.000 0.432 941 I N -0.214 120.417 120.570 0.102 0.000 2.208 941 I HA -0.332 3.843 4.170 0.007 0.000 0.245 941 I C 2.376 178.536 176.117 0.072 0.000 1.097 941 I CA 1.627 62.992 61.300 0.108 0.000 1.363 941 I CB -0.301 37.734 38.000 0.059 0.000 1.051 941 I HN 0.204 nan 8.210 nan 0.000 0.413 942 I N 0.055 120.635 120.570 0.017 0.000 2.233 942 I HA -0.200 3.974 4.170 0.007 0.000 0.243 942 I C 2.612 178.690 176.117 -0.066 0.000 1.093 942 I CA 1.037 62.324 61.300 -0.020 0.000 1.380 942 I CB -0.450 37.531 38.000 -0.032 0.000 1.067 942 I HN 0.168 nan 8.210 nan 0.000 0.413 943 E N 0.700 120.832 120.200 -0.113 0.000 2.097 943 E HA -0.230 4.124 4.350 0.007 0.000 0.196 943 E C 2.075 178.475 176.600 -0.333 0.000 1.000 943 E CA 1.750 57.997 56.400 -0.255 0.000 0.804 943 E CB -0.211 29.276 29.700 -0.355 0.000 0.740 943 E HN 0.432 nan 8.360 nan 0.000 0.454 944 F N 0.274 120.172 119.950 -0.086 0.000 2.615 944 F HA 0.029 4.559 4.527 0.005 0.000 0.297 944 F C 2.525 178.255 175.800 -0.117 0.000 1.124 944 F CA 0.353 58.297 58.000 -0.093 0.000 1.451 944 F CB 0.121 39.112 39.000 -0.014 0.000 1.103 944 F HN -0.130 nan 8.300 nan 0.000 0.569 945 S N -0.318 115.411 115.700 0.049 0.000 2.414 945 S HA -0.133 4.342 4.470 0.007 0.000 0.227 945 S C 2.128 176.686 174.600 -0.070 0.000 1.022 945 S CA 0.636 58.832 58.200 -0.007 0.000 0.958 945 S CB -0.129 63.069 63.200 -0.004 0.000 0.797 945 S HN 0.317 nan 8.310 nan 0.000 0.493 946 K N 1.287 121.611 120.400 -0.126 0.000 2.057 946 K HA -0.033 4.291 4.320 0.007 0.000 0.207 946 K C 2.025 178.419 176.600 -0.342 0.000 1.049 946 K CA 1.246 57.422 56.287 -0.184 0.000 0.931 946 K CB -0.204 32.180 32.500 -0.194 0.000 0.714 946 K HN 0.329 nan 8.250 nan 0.000 0.440 947 M N 0.226 119.519 119.600 -0.512 0.000 2.200 947 M HA -0.041 4.443 4.480 0.007 0.000 0.265 947 M C 2.428 178.578 176.300 -0.249 0.000 1.066 947 M CA 1.304 56.137 55.300 -0.778 0.000 1.127 947 M CB -0.251 31.960 32.600 -0.649 0.000 1.379 947 M HN 0.237 nan 8.290 nan 0.000 0.420 948 A N 0.804 123.561 122.820 -0.105 0.000 1.978 948 A HA -0.173 4.151 4.320 0.007 0.000 0.220 948 A C 2.153 179.724 177.584 -0.023 0.000 1.170 948 A CA 1.594 53.611 52.037 -0.034 0.000 0.636 948 A CB -0.674 18.311 19.000 -0.025 0.000 0.810 948 A HN 0.433 nan 8.150 nan 0.000 0.448 949 R N -1.043 119.437 120.500 -0.033 0.000 2.127 949 R HA -0.105 4.239 4.340 0.007 0.000 0.238 949 R C -0.063 176.258 176.300 0.034 0.000 1.134 949 R CA 1.357 57.456 56.100 -0.002 0.000 0.975 949 R CB -0.024 30.274 30.300 -0.004 0.000 0.865 949 R HN 0.416 nan 8.270 nan 0.000 0.447 950 D N -1.407 119.032 120.400 0.065 0.000 2.468 950 D HA 0.169 4.814 4.640 0.007 0.000 0.272 950 D C -2.217 174.200 176.300 0.196 0.000 1.221 950 D CA -2.151 51.929 54.000 0.134 0.000 0.860 950 D CB 1.291 42.208 40.800 0.194 0.000 1.190 950 D HN -0.166 nan 8.370 nan 0.000 0.509 951 P HA -0.064 nan 4.420 nan 0.000 0.229 951 P C 1.189 178.566 177.300 0.128 0.000 1.160 951 P CA 0.651 63.828 63.100 0.129 0.000 0.777 951 P CB 0.363 32.105 31.700 0.070 0.000 0.814 952 Q N -0.884 118.977 119.800 0.100 0.000 2.488 952 Q HA -0.066 4.279 4.340 0.007 0.000 0.211 952 Q C 1.913 177.945 176.000 0.053 0.000 0.967 952 Q CA 0.915 56.757 55.803 0.066 0.000 0.926 952 Q CB -0.228 28.538 28.738 0.047 0.000 0.992 952 Q HN 0.381 nan 8.270 nan 0.000 0.506 953 R N -0.753 119.795 120.500 0.081 0.000 2.119 953 R HA 0.044 4.389 4.340 0.007 0.000 0.202 953 R C 1.207 177.448 176.300 -0.099 0.000 1.114 953 R CA 0.251 56.325 56.100 -0.044 0.000 1.089 953 R CB 0.239 30.470 30.300 -0.115 0.000 1.000 953 R HN 0.077 nan 8.270 nan 0.000 0.487 954 Y N -0.133 120.182 120.300 0.025 0.000 2.544 954 Y HA 0.228 4.780 4.550 0.003 0.000 0.286 954 Y C -0.177 175.753 175.900 0.049 0.000 1.141 954 Y CA 0.181 58.300 58.100 0.032 0.000 1.299 954 Y CB 0.459 38.937 38.460 0.030 0.000 1.030 954 Y HN 0.009 nan 8.280 nan 0.000 0.543 955 L N -0.238 121.092 121.223 0.179 0.000 2.482 955 L HA 0.499 4.843 4.340 0.007 0.000 0.269 955 L C -1.263 175.660 176.870 0.089 0.000 0.967 955 L CA -0.577 54.341 54.840 0.131 0.000 0.851 955 L CB 1.946 44.085 42.059 0.134 0.000 1.242 955 L HN -0.321 nan 8.230 nan 0.000 0.404 956 V N 6.106 126.063 119.914 0.072 0.000 2.257 956 V HA 0.424 4.548 4.120 0.007 0.000 0.269 956 V C 0.086 176.216 176.094 0.060 0.000 1.040 956 V CA -0.436 61.895 62.300 0.052 0.000 0.813 956 V CB 0.675 32.517 31.823 0.030 0.000 1.065 956 V HN 0.599 nan 8.190 nan 0.000 0.457 957 I N 0.919 121.530 120.570 0.068 0.000 2.460 957 I HA 0.609 4.783 4.170 0.007 0.000 0.298 957 I C -0.085 176.052 176.117 0.034 0.000 0.989 957 I CA -0.613 60.731 61.300 0.073 0.000 1.173 957 I CB 1.542 39.615 38.000 0.122 0.000 1.338 957 I HN 0.454 nan 8.210 nan 0.000 0.456 958 Q N 4.746 124.552 119.800 0.010 0.000 2.294 958 Q HA 0.387 4.732 4.340 0.007 0.000 0.257 958 Q C 0.557 176.548 176.000 -0.016 0.000 0.955 958 Q CA 0.685 56.484 55.803 -0.007 0.000 0.936 958 Q CB 1.255 29.981 28.738 -0.020 0.000 1.188 958 Q HN 1.200 nan 8.270 nan 0.000 0.420 959 G N 4.435 113.228 108.800 -0.011 0.000 2.163 959 G HA2 -0.272 3.693 3.960 0.007 0.000 0.213 959 G HA3 -0.272 3.693 3.960 0.007 0.000 0.213 959 G C 0.448 175.343 174.900 -0.008 0.000 0.991 959 G CA 0.336 45.426 45.100 -0.017 0.000 0.653 959 G HN 0.755 nan 8.290 nan 0.000 0.518 960 D N 0.679 121.083 120.400 0.007 0.000 2.116 960 D HA -0.097 4.548 4.640 0.007 0.000 0.193 960 D C 2.003 178.313 176.300 0.017 0.000 0.998 960 D CA 2.215 56.225 54.000 0.016 0.000 0.836 960 D CB -0.049 40.767 40.800 0.026 0.000 0.951 960 D HN 0.578 nan 8.370 nan 0.000 0.449 961 E N -0.106 120.106 120.200 0.020 0.000 2.106 961 E HA -0.146 4.208 4.350 0.007 0.000 0.192 961 E C 2.128 178.756 176.600 0.047 0.000 0.984 961 E CA 0.867 57.285 56.400 0.031 0.000 0.806 961 E CB -0.234 29.482 29.700 0.025 0.000 0.750 961 E HN 0.278 nan 8.360 nan 0.000 0.458 962 R N 0.958 121.475 120.500 0.029 0.000 2.088 962 R HA -0.094 4.250 4.340 0.007 0.000 0.232 962 R C 0.489 176.795 176.300 0.011 0.000 1.136 962 R CA 0.921 57.041 56.100 0.032 0.000 0.926 962 R CB -0.415 29.877 30.300 -0.013 0.000 0.837 962 R HN 0.161 nan 8.270 nan 0.000 0.429 963 M N 2.833 122.392 119.600 -0.068 0.000 2.290 963 M HA -0.037 4.447 4.480 0.007 0.000 0.356 963 M C -0.382 175.882 176.300 -0.059 0.000 1.448 963 M CA 0.404 55.606 55.300 -0.163 0.000 0.993 963 M CB 0.300 32.829 32.600 -0.118 0.000 1.934 963 M HN 0.178 nan 8.290 nan 0.000 0.461 964 H N 2.936 121.950 119.070 -0.093 0.000 2.629 964 H HA 0.295 4.855 4.556 0.007 0.000 0.357 964 H C -0.222 175.038 175.328 -0.113 0.000 1.121 964 H CA -0.509 55.496 56.048 -0.072 0.000 1.406 964 H CB 0.286 30.029 29.762 -0.032 0.000 1.456 964 H HN 0.419 nan 8.280 nan 0.000 0.579 965 L N 3.515 124.807 121.223 0.115 0.000 2.475 965 L HA 0.230 4.574 4.340 0.007 0.000 0.253 965 L C -1.672 175.331 176.870 0.221 0.000 1.198 965 L CA -1.630 53.291 54.840 0.135 0.000 0.814 965 L CB -0.571 41.547 42.059 0.098 0.000 1.134 965 L HN 0.543 nan 8.230 nan 0.000 0.478 966 P HA 0.130 nan 4.420 nan 0.000 0.270 966 P C -1.066 176.323 177.300 0.149 0.000 1.242 966 P CA -0.149 63.108 63.100 0.262 0.000 0.768 966 P CB 0.346 32.111 31.700 0.109 0.000 0.820 967 S N 6.287 122.077 115.700 0.151 0.000 2.549 967 S HA 0.128 4.602 4.470 0.007 0.000 0.279 967 S C -1.348 173.313 174.600 0.103 0.000 1.321 967 S CA -0.754 57.507 58.200 0.101 0.000 1.054 967 S CB 0.402 63.655 63.200 0.089 0.000 0.899 967 S HN 0.369 nan 8.310 nan 0.000 0.497 968 P HA -0.075 nan 4.420 nan 0.000 0.216 968 P C 1.742 179.093 177.300 0.086 0.000 1.153 968 P CA 0.936 64.078 63.100 0.070 0.000 0.848 968 P CB -0.083 31.644 31.700 0.046 0.000 0.787 969 T N -1.743 112.852 114.554 0.067 0.000 2.897 969 T HA -0.170 4.184 4.350 0.007 0.000 0.271 969 T C 1.503 176.259 174.700 0.093 0.000 1.084 969 T CA 1.702 63.837 62.100 0.059 0.000 1.123 969 T CB -0.735 68.143 68.868 0.017 0.000 0.865 969 T HN -0.041 nan 8.240 nan 0.000 0.496 970 D N -0.734 119.748 120.400 0.137 0.000 2.394 970 D HA 0.162 4.806 4.640 0.007 0.000 0.226 970 D C 2.259 178.778 176.300 0.365 0.000 0.990 970 D CA 0.675 54.810 54.000 0.224 0.000 0.902 970 D CB -0.290 40.649 40.800 0.232 0.000 1.038 970 D HN 0.285 nan 8.370 nan 0.000 0.499 971 S N -0.242 115.623 115.700 0.274 0.000 2.382 971 S HA -0.134 4.341 4.470 0.007 0.000 0.228 971 S C 1.653 176.399 174.600 0.243 0.000 1.027 971 S CA 1.569 59.922 58.200 0.255 0.000 0.991 971 S CB -0.383 62.891 63.200 0.125 0.000 0.823 971 S HN 0.280 nan 8.310 nan 0.000 0.469 972 N N -0.474 118.342 118.700 0.194 0.000 2.244 972 N HA -0.023 4.721 4.740 0.007 0.000 0.183 972 N C 1.314 176.938 175.510 0.191 0.000 1.016 972 N CA 1.185 54.329 53.050 0.156 0.000 0.866 972 N CB -0.242 38.321 38.487 0.126 0.000 0.980 972 N HN 0.356 nan 8.380 nan 0.000 0.430 973 F N 0.024 120.015 119.950 0.068 0.000 2.365 973 F HA -0.067 4.464 4.527 0.008 0.000 0.300 973 F C 1.267 177.042 175.800 -0.043 0.000 1.090 973 F CA 1.023 59.021 58.000 -0.004 0.000 1.408 973 F CB -0.034 38.941 39.000 -0.043 0.000 1.060 973 F HN 0.094 nan 8.300 nan 0.000 0.534 974 Y N -0.819 119.561 120.300 0.132 0.000 2.262 974 Y HA -0.006 4.548 4.550 0.007 0.000 0.295 974 Y C 2.364 178.264 175.900 -0.001 0.000 1.121 974 Y CA 0.653 58.795 58.100 0.072 0.000 1.144 974 Y CB -0.241 38.291 38.460 0.120 0.000 1.043 974 Y HN -0.329 nan 8.280 nan 0.000 0.528 975 R N 0.127 120.721 120.500 0.157 0.000 2.241 975 R HA -0.086 4.258 4.340 0.007 0.000 0.224 975 R C 1.825 178.121 176.300 -0.006 0.000 1.101 975 R CA 0.981 57.106 56.100 0.043 0.000 0.995 975 R CB -0.643 29.671 30.300 0.024 0.000 0.870 975 R HN 0.388 nan 8.270 nan 0.000 0.463 976 A N 0.038 122.835 122.820 -0.038 0.000 1.901 976 A HA 0.041 4.365 4.320 0.007 0.000 0.210 976 A C 1.974 179.478 177.584 -0.133 0.000 1.208 976 A CA 0.182 52.164 52.037 -0.093 0.000 0.644 976 A CB -0.045 18.878 19.000 -0.128 0.000 0.863 976 A HN 0.050 nan 8.150 nan 0.000 0.454 977 L N -0.582 120.519 121.223 -0.204 0.000 2.156 977 L HA 0.089 4.433 4.340 0.007 0.000 0.208 977 L C 1.299 178.126 176.870 -0.071 0.000 1.095 977 L CA 1.895 56.620 54.840 -0.191 0.000 0.770 977 L CB -0.842 41.036 42.059 -0.301 0.000 0.914 977 L HN 0.725 nan 8.230 nan 0.000 0.439 978 M N -4.452 115.144 119.600 -0.007 0.000 5.002 978 M HA 0.346 4.831 4.480 0.007 0.000 0.592 978 M C -0.407 175.926 176.300 0.056 0.000 2.251 978 M CA -0.050 55.278 55.300 0.046 0.000 0.437 978 M CB 0.851 33.515 32.600 0.106 0.000 1.452 978 M HN -0.266 nan 8.290 nan 0.000 0.641 979 D N 1.319 121.721 120.400 0.003 0.000 2.797 979 D HA 0.177 4.822 4.640 0.007 0.000 0.151 979 D C 0.423 176.678 176.300 -0.074 0.000 1.472 979 D CA 1.137 55.105 54.000 -0.053 0.000 1.553 979 D CB 0.413 41.157 40.800 -0.093 0.000 1.590 979 D HN 0.481 nan 8.370 nan 0.000 0.217 980 E N 0.124 120.280 120.200 -0.073 0.000 3.680 980 E HA -0.241 4.114 4.350 0.007 0.000 0.309 980 E C -0.269 176.283 176.600 -0.081 0.000 0.793 980 E CA 0.970 57.332 56.400 -0.063 0.000 1.083 980 E CB -0.929 28.746 29.700 -0.043 0.000 1.548 980 E HN 0.344 nan 8.360 nan 0.000 0.456 981 E N 1.179 121.305 120.200 -0.123 0.000 2.316 981 E HA 0.122 4.477 4.350 0.007 0.000 0.275 981 E C -0.373 176.144 176.600 -0.138 0.000 1.029 981 E CA -0.233 56.087 56.400 -0.135 0.000 0.871 981 E CB 0.736 30.326 29.700 -0.182 0.000 1.022 981 E HN 0.035 nan 8.360 nan 0.000 0.418 982 D N 3.047 123.387 120.400 -0.101 0.000 2.294 982 D HA 0.311 4.956 4.640 0.007 0.000 0.250 982 D C -0.747 175.499 176.300 -0.091 0.000 1.058 982 D CA -0.251 53.699 54.000 -0.085 0.000 0.950 982 D CB 0.676 41.441 40.800 -0.058 0.000 1.158 982 D HN 0.372 nan 8.370 nan 0.000 0.453 983 M N 1.101 120.659 119.600 -0.071 0.000 2.295 983 M HA 0.403 4.888 4.480 0.007 0.000 0.219 983 M C -2.184 174.102 176.300 -0.023 0.000 0.981 983 M CA -0.780 54.484 55.300 -0.060 0.000 1.019 983 M CB 1.654 34.210 32.600 -0.074 0.000 2.528 983 M HN 0.055 nan 8.290 nan 0.000 0.445 984 D N 1.480 121.868 120.400 -0.020 0.000 2.559 984 D HA 0.485 5.129 4.640 0.007 0.000 0.250 984 D C -0.617 175.667 176.300 -0.026 0.000 1.135 984 D CA -0.472 53.507 54.000 -0.036 0.000 0.955 984 D CB 2.254 43.030 40.800 -0.039 0.000 1.442 984 D HN 0.384 nan 8.370 nan 0.000 0.471 985 D N -0.559 119.823 120.400 -0.030 0.000 2.995 985 D HA 0.162 4.806 4.640 0.007 0.000 0.289 985 D C 0.170 176.461 176.300 -0.014 0.000 1.116 985 D CA 0.575 54.564 54.000 -0.019 0.000 0.994 985 D CB 1.481 42.269 40.800 -0.020 0.000 1.209 985 D HN 0.116 nan 8.370 nan 0.000 0.458 986 V N 0.000 119.902 119.914 -0.019 0.000 2.409 986 V HA 0.000 4.125 4.120 0.007 0.000 0.244 986 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 986 V CB 0.000 31.785 31.823 -0.063 0.000 1.184 986 V HN 0.000 nan 8.190 nan 0.000 0.556