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 2gs7_1_B 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 LLGAEEKEYH AXXXKVPIKW MALESILHRI YTHQSDVWSY DATA SEQUENCE GVTVWELMTF GSKPYDGIPA SEISSILEKG ERLPQPPICT IDVYMIMRKC DATA SEQUENCE WMIDADSRPK FRELIIEFSK MARDPQRYLV IQGXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXDV VDADEY 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 0.000 175.945 176.000 -0.092 0.000 1.003 677 Q CA 0.000 55.773 55.803 -0.050 0.000 1.022 677 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 678 A N -0.622 122.187 122.820 -0.017 0.000 2.084 678 A HA 0.676 5.020 4.320 0.040 0.000 0.211 678 A C 1.246 178.915 177.584 0.141 0.000 2.280 678 A CA 0.843 52.899 52.037 0.032 0.000 1.128 678 A CB -0.323 18.700 19.000 0.038 0.000 1.248 678 A HN 1.829 nan 8.150 nan 0.000 0.624 679 L N -1.208 120.082 121.223 0.113 0.000 4.244 679 L HA -0.203 4.161 4.340 0.040 0.000 0.449 679 L C -0.145 176.812 176.870 0.145 0.000 1.095 679 L CA 0.318 55.232 54.840 0.123 0.000 0.983 679 L CB -1.227 40.892 42.059 0.100 0.000 1.840 679 L HN 0.484 nan 8.230 nan 0.000 1.085 680 L N 0.717 122.047 121.223 0.178 0.000 2.353 680 L HA 0.449 4.813 4.340 0.040 0.000 0.270 680 L C 0.430 177.362 176.870 0.103 0.000 1.003 680 L CA -0.259 54.655 54.840 0.124 0.000 0.862 680 L CB 0.690 42.824 42.059 0.125 0.000 1.221 680 L HN -0.075 nan 8.230 nan 0.000 0.430 681 R N 4.818 125.369 120.500 0.086 0.000 2.537 681 R HA 0.338 4.702 4.340 0.040 0.000 0.280 681 R C -0.558 175.744 176.300 0.004 0.000 1.058 681 R CA -0.292 55.877 56.100 0.114 0.000 1.057 681 R CB 0.641 31.087 30.300 0.244 0.000 0.973 681 R HN 0.503 nan 8.270 nan 0.000 0.438 682 I N 5.713 126.309 120.570 0.044 0.000 2.330 682 I HA 0.265 4.459 4.170 0.040 0.000 0.286 682 I C 0.447 176.586 176.117 0.037 0.000 1.025 682 I CA -0.465 60.835 61.300 -0.001 0.000 1.197 682 I CB 0.439 38.455 38.000 0.027 0.000 1.358 682 I HN 0.252 nan 8.210 nan 0.000 0.467 683 L N 5.553 126.770 121.223 -0.009 0.000 2.360 683 L HA 0.525 4.889 4.340 0.040 0.000 0.271 683 L C 0.532 177.514 176.870 0.186 0.000 1.057 683 L CA -0.955 53.946 54.840 0.101 0.000 0.803 683 L CB 1.158 43.240 42.059 0.038 0.000 1.207 683 L HN 0.451 nan 8.230 nan 0.000 0.445 684 K N 0.836 121.366 120.400 0.217 0.000 2.087 684 K HA 0.201 4.545 4.320 0.040 0.000 0.255 684 K C 0.543 177.234 176.600 0.151 0.000 0.988 684 K CA -0.629 55.752 56.287 0.157 0.000 0.915 684 K CB 1.602 34.152 32.500 0.084 0.000 1.043 684 K HN 0.507 nan 8.250 nan 0.000 0.457 685 E N 0.341 120.538 120.200 -0.005 0.000 2.333 685 E HA -0.156 4.218 4.350 0.040 0.000 0.200 685 E C 0.731 177.027 176.600 -0.506 0.000 1.010 685 E CA 1.425 57.605 56.400 -0.367 0.000 0.841 685 E CB -0.015 29.550 29.700 -0.226 0.000 0.757 685 E HN 0.600 nan 8.360 nan 0.000 0.508 686 T N -2.745 111.678 114.554 -0.218 0.000 3.251 686 T HA 0.209 4.583 4.350 0.040 0.000 0.259 686 T C 0.640 175.305 174.700 -0.059 0.000 0.998 686 T CA -0.334 61.670 62.100 -0.161 0.000 0.905 686 T CB 0.228 69.048 68.868 -0.080 0.000 1.067 686 T HN 0.034 nan 8.240 nan 0.000 0.569 687 E N 0.543 120.745 120.200 0.002 0.000 2.641 687 E HA 0.292 4.666 4.350 0.040 0.000 0.224 687 E C -0.563 176.271 176.600 0.391 0.000 0.951 687 E CA -0.346 56.189 56.400 0.224 0.000 1.102 687 E CB 0.762 30.663 29.700 0.336 0.000 1.091 687 E HN 0.733 nan 8.360 nan 0.000 0.507 688 F N -0.635 119.348 119.950 0.055 0.000 2.626 688 F HA 0.683 5.234 4.527 0.040 0.000 0.311 688 F C -1.110 174.678 175.800 -0.021 0.000 1.088 688 F CA -1.352 56.661 58.000 0.022 0.000 0.949 688 F CB 1.462 40.416 39.000 -0.077 0.000 1.322 688 F HN -0.390 nan 8.300 nan 0.000 0.461 689 K N 1.661 122.127 120.400 0.109 0.000 2.535 689 K HA 0.391 4.735 4.320 0.040 0.000 0.251 689 K C -1.686 174.921 176.600 0.012 0.000 0.942 689 K CA -0.815 55.452 56.287 -0.034 0.000 0.798 689 K CB 2.014 34.498 32.500 -0.027 0.000 1.267 689 K HN 0.809 nan 8.250 nan 0.000 0.434 690 K N 4.800 125.151 120.400 -0.081 0.000 2.262 690 K HA 0.291 4.635 4.320 0.040 0.000 0.282 690 K C 0.406 176.985 176.600 -0.034 0.000 1.066 690 K CA -0.132 56.074 56.287 -0.137 0.000 0.901 690 K CB 1.009 33.185 32.500 -0.540 0.000 1.089 690 K HN 0.497 nan 8.250 nan 0.000 0.476 691 I N 1.564 122.170 120.570 0.060 0.000 2.962 691 I HA -0.003 4.191 4.170 0.040 0.000 0.246 691 I C 0.300 176.487 176.117 0.117 0.000 1.091 691 I CA 0.467 61.809 61.300 0.070 0.000 1.469 691 I CB 0.322 38.355 38.000 0.056 0.000 1.324 691 I HN 0.348 nan 8.210 nan 0.000 0.461 692 K N 0.962 121.452 120.400 0.149 0.000 2.378 692 K HA 0.444 4.788 4.320 0.040 0.000 0.252 692 K C -1.067 175.619 176.600 0.143 0.000 0.931 692 K CA -0.669 55.697 56.287 0.131 0.000 0.794 692 K CB 3.087 35.626 32.500 0.066 0.000 1.181 692 K HN -0.184 nan 8.250 nan 0.000 0.425 693 V N 5.621 125.572 119.914 0.062 0.000 2.425 693 V HA -0.036 4.108 4.120 0.040 0.000 0.276 693 V C 1.660 177.678 176.094 -0.125 0.000 1.017 693 V CA 0.321 62.522 62.300 -0.165 0.000 1.062 693 V CB -0.031 31.683 31.823 -0.181 0.000 0.997 693 V HN 0.814 nan 8.190 nan 0.000 0.476 694 L N 3.987 125.125 121.223 -0.142 0.000 1.973 694 L HA 0.186 4.550 4.340 0.040 0.000 0.208 694 L C 1.159 177.974 176.870 -0.093 0.000 1.073 694 L CA 1.800 56.592 54.840 -0.080 0.000 0.746 694 L CB -0.114 41.907 42.059 -0.062 0.000 0.891 694 L HN 0.815 nan 8.230 nan 0.000 0.433 695 G N -1.768 106.952 108.800 -0.134 0.000 2.667 695 G HA2 0.331 4.315 3.960 0.040 0.000 0.294 695 G HA3 0.331 4.315 3.960 0.040 0.000 0.294 695 G C -1.768 173.051 174.900 -0.136 0.000 1.467 695 G CA -0.320 44.715 45.100 -0.108 0.000 0.852 695 G HN -0.066 nan 8.290 nan 0.000 0.521 696 S N -0.475 115.159 115.700 -0.110 0.000 2.554 696 S HA 0.786 5.279 4.470 0.040 0.000 0.278 696 S C 0.819 175.381 174.600 -0.064 0.000 1.242 696 S CA 0.409 58.548 58.200 -0.101 0.000 1.051 696 S CB 0.925 64.073 63.200 -0.087 0.000 0.986 696 S HN 1.380 nan 8.310 nan 0.000 0.502 697 G N 1.498 110.270 108.800 -0.047 0.000 2.753 697 G HA2 0.615 4.599 3.960 0.040 0.000 0.285 697 G HA3 0.615 4.599 3.960 0.040 0.000 0.285 697 G C 0.905 175.787 174.900 -0.029 0.000 1.344 697 G CA -0.181 44.907 45.100 -0.020 0.000 1.050 697 G HN 0.978 nan 8.290 nan 0.000 0.532 698 A N -0.997 121.817 122.820 -0.010 0.000 1.873 698 A HA 0.184 4.528 4.320 0.040 0.000 0.215 698 A C 1.320 178.716 177.584 -0.312 0.000 1.186 698 A CA 1.232 53.185 52.037 -0.141 0.000 0.616 698 A CB -0.337 18.628 19.000 -0.058 0.000 0.823 698 A HN 0.452 nan 8.150 nan 0.000 0.442 699 F N -1.230 118.713 119.950 -0.011 0.000 2.735 699 F HA 0.514 5.064 4.527 0.039 0.000 0.304 699 F C 0.982 176.779 175.800 -0.006 0.000 1.119 699 F CA 0.301 58.299 58.000 -0.004 0.000 1.280 699 F CB 0.736 39.735 39.000 -0.002 0.000 0.994 699 F HN 0.407 nan 8.300 nan 0.000 0.520 700 G N -0.723 108.142 108.800 0.109 0.000 2.335 700 G HA2 0.457 4.441 3.960 0.040 0.000 0.291 700 G HA3 0.457 4.441 3.960 0.040 0.000 0.291 700 G C -1.425 173.489 174.900 0.023 0.000 1.261 700 G CA -0.636 44.511 45.100 0.078 0.000 0.871 700 G HN -0.164 nan 8.290 nan 0.000 0.491 701 T N -0.373 114.196 114.554 0.024 0.000 2.912 701 T HA 0.655 5.029 4.350 0.040 0.000 0.299 701 T C -0.612 174.016 174.700 -0.120 0.000 1.052 701 T CA -0.414 61.622 62.100 -0.108 0.000 0.996 701 T CB 2.040 70.794 68.868 -0.189 0.000 1.070 701 T HN 0.613 nan 8.240 nan 0.000 0.465 702 V N 2.433 122.195 119.914 -0.254 0.000 2.732 702 V HA 0.675 4.819 4.120 0.040 0.000 0.310 702 V C -1.295 174.606 176.094 -0.322 0.000 1.053 702 V CA -0.645 61.576 62.300 -0.132 0.000 0.957 702 V CB 1.301 33.076 31.823 -0.079 0.000 1.018 702 V HN 0.847 nan 8.190 nan 0.000 0.452 703 Y N 0.990 121.286 120.300 -0.007 0.000 2.562 703 Y HA 0.552 5.125 4.550 0.037 0.000 0.345 703 Y C -0.195 175.704 175.900 -0.001 0.000 1.045 703 Y CA -1.186 56.916 58.100 0.003 0.000 1.028 703 Y CB 1.873 40.345 38.460 0.019 0.000 1.297 703 Y HN 0.409 nan 8.280 nan 0.000 0.463 704 K N 1.038 121.545 120.400 0.178 0.000 2.248 704 K HA 0.702 5.046 4.320 0.040 0.000 0.281 704 K C -0.109 176.563 176.600 0.121 0.000 1.054 704 K CA 0.060 56.406 56.287 0.098 0.000 0.903 704 K CB 0.633 33.172 32.500 0.066 0.000 1.077 704 K HN 0.865 nan 8.250 nan 0.000 0.474 705 G N 2.374 111.229 108.800 0.092 0.000 2.815 705 G HA2 0.609 4.593 3.960 0.040 0.000 0.305 705 G HA3 0.609 4.593 3.960 0.040 0.000 0.305 705 G C -1.691 173.259 174.900 0.084 0.000 1.277 705 G CA -0.738 44.415 45.100 0.087 0.000 0.795 705 G HN 0.449 nan 8.290 nan 0.000 0.528 706 L N -0.271 121.016 121.223 0.107 0.000 2.436 706 L HA 0.445 4.809 4.340 0.040 0.000 0.268 706 L C -1.486 175.522 176.870 0.229 0.000 0.974 706 L CA -0.766 54.151 54.840 0.128 0.000 0.826 706 L CB 2.831 44.939 42.059 0.082 0.000 1.291 706 L HN 0.600 nan 8.230 nan 0.000 0.406 707 W N 5.797 127.090 121.300 -0.012 0.000 2.335 707 W HA 0.549 5.223 4.660 0.025 0.000 0.307 707 W C -0.914 175.576 176.519 -0.049 0.000 1.117 707 W CA -1.297 56.037 57.345 -0.019 0.000 1.228 707 W CB 0.866 30.264 29.460 -0.105 0.000 1.240 707 W HN 0.235 nan 8.180 nan 0.000 0.468 708 I N 9.293 130.057 120.570 0.323 0.000 2.697 708 I HA 0.175 4.368 4.170 0.040 0.000 0.279 708 I C -2.084 174.051 176.117 0.030 0.000 1.171 708 I CA -1.884 59.452 61.300 0.061 0.000 1.135 708 I CB 0.763 38.807 38.000 0.073 0.000 1.445 708 I HN 0.076 nan 8.210 nan 0.000 0.541 709 P HA -0.117 nan 4.420 nan 0.000 0.257 709 P C 0.116 177.422 177.300 0.009 0.000 1.162 709 P CA 0.440 63.481 63.100 -0.098 0.000 0.762 709 P CB 0.350 31.898 31.700 -0.253 0.000 0.753 710 E N 3.343 123.585 120.200 0.071 0.000 2.414 710 E HA 0.199 4.573 4.350 0.040 0.000 0.263 710 E C 0.863 177.486 176.600 0.038 0.000 1.000 710 E CA 0.485 56.917 56.400 0.055 0.000 0.914 710 E CB -0.271 29.471 29.700 0.069 0.000 0.948 710 E HN 0.746 nan 8.360 nan 0.000 0.444 711 G N 3.812 112.627 108.800 0.024 0.000 2.248 711 G HA2 -0.260 3.724 3.960 0.040 0.000 0.263 711 G HA3 -0.260 3.724 3.960 0.040 0.000 0.263 711 G C -0.574 174.333 174.900 0.012 0.000 1.082 711 G CA 0.483 45.594 45.100 0.018 0.000 0.863 711 G HN 0.684 nan 8.290 nan 0.000 0.495 712 E N -3.654 116.550 120.200 0.006 0.000 2.584 712 E HA 0.561 4.935 4.350 0.040 0.000 0.295 712 E C -0.496 176.101 176.600 -0.005 0.000 1.109 712 E CA -0.506 55.896 56.400 0.003 0.000 0.900 712 E CB 0.072 29.778 29.700 0.010 0.000 1.195 712 E HN 0.933 nan 8.360 nan 0.000 0.433 713 K N 1.443 121.840 120.400 -0.005 0.000 2.187 713 K HA 0.514 4.858 4.320 0.040 0.000 0.242 713 K C -0.670 175.922 176.600 -0.013 0.000 1.179 713 K CA -0.045 56.237 56.287 -0.009 0.000 1.097 713 K CB 0.300 32.797 32.500 -0.005 0.000 1.634 713 K HN 0.354 nan 8.250 nan 0.000 0.335 714 V N 1.756 121.650 119.914 -0.032 0.000 2.851 714 V HA 0.488 4.632 4.120 0.040 0.000 0.307 714 V C -0.811 175.225 176.094 -0.096 0.000 1.129 714 V CA -1.223 61.045 62.300 -0.053 0.000 0.932 714 V CB 2.313 34.111 31.823 -0.041 0.000 1.024 714 V HN 0.680 nan 8.190 nan 0.000 0.426 715 K N 4.938 125.293 120.400 -0.076 0.000 2.502 715 K HA 0.711 5.055 4.320 0.040 0.000 0.254 715 K C -1.410 175.152 176.600 -0.063 0.000 0.947 715 K CA -0.467 55.786 56.287 -0.057 0.000 0.834 715 K CB 2.398 34.888 32.500 -0.016 0.000 1.112 715 K HN 0.538 nan 8.250 nan 0.000 0.427 716 I N 4.130 124.659 120.570 -0.069 0.000 2.362 716 I HA 0.300 4.494 4.170 0.040 0.000 0.289 716 I C -2.395 173.756 176.117 0.057 0.000 0.994 716 I CA -2.719 58.558 61.300 -0.039 0.000 1.158 716 I CB 1.716 39.641 38.000 -0.125 0.000 1.315 716 I HN 0.221 nan 8.210 nan 0.000 0.451 717 P HA 0.144 nan 4.420 nan 0.000 0.271 717 P C -0.770 176.564 177.300 0.057 0.000 1.216 717 P CA -0.040 63.086 63.100 0.043 0.000 0.771 717 P CB 0.844 32.552 31.700 0.014 0.000 0.864 718 V N -0.338 119.610 119.914 0.056 0.000 3.202 718 V HA 0.929 5.073 4.120 0.040 0.000 0.306 718 V C -1.323 174.780 176.094 0.016 0.000 1.283 718 V CA -1.578 60.741 62.300 0.032 0.000 1.065 718 V CB 1.685 33.519 31.823 0.019 0.000 1.079 718 V HN 0.469 nan 8.190 nan 0.000 0.448 719 A N 1.487 124.300 122.820 -0.011 0.000 2.303 719 A HA 0.911 5.255 4.320 0.040 0.000 0.320 719 A C -0.664 176.909 177.584 -0.018 0.000 1.192 719 A CA -0.621 51.419 52.037 0.004 0.000 0.821 719 A CB 0.571 19.565 19.000 -0.010 0.000 1.188 719 A HN 0.934 nan 8.150 nan 0.000 0.492 720 I N 2.242 122.840 120.570 0.048 0.000 2.354 720 I HA 0.303 4.497 4.170 0.040 0.000 0.286 720 I C 0.092 176.284 176.117 0.124 0.000 1.007 720 I CA -0.349 60.963 61.300 0.020 0.000 1.167 720 I CB 1.618 39.629 38.000 0.017 0.000 1.320 720 I HN 0.644 nan 8.210 nan 0.000 0.458 721 K N 6.425 126.839 120.400 0.023 0.000 2.253 721 K HA 0.301 4.645 4.320 0.040 0.000 0.277 721 K C -0.484 176.141 176.600 0.042 0.000 1.053 721 K CA -0.382 55.931 56.287 0.043 0.000 0.892 721 K CB 0.989 33.480 32.500 -0.014 0.000 1.102 721 K HN 0.559 nan 8.250 nan 0.000 0.469 722 E N 5.693 125.968 120.200 0.125 0.000 2.133 722 E HA 0.204 4.578 4.350 0.040 0.000 0.274 722 E C -0.896 175.753 176.600 0.083 0.000 0.930 722 E CA -0.664 55.796 56.400 0.100 0.000 0.770 722 E CB 0.831 30.632 29.700 0.169 0.000 1.104 722 E HN 0.548 nan 8.360 nan 0.000 0.403 723 L N 3.895 125.144 121.223 0.043 0.000 2.350 723 L HA 0.411 4.775 4.340 0.040 0.000 0.275 723 L C 0.941 177.853 176.870 0.070 0.000 1.099 723 L CA -0.578 54.295 54.840 0.055 0.000 0.808 723 L CB 0.889 42.955 42.059 0.011 0.000 1.149 723 L HN 0.525 nan 8.230 nan 0.000 0.442 724 R N 1.718 122.279 120.500 0.101 0.000 2.643 724 R HA 0.012 4.376 4.340 0.040 0.000 0.270 724 R C 0.133 176.479 176.300 0.077 0.000 1.061 724 R CA -0.205 55.949 56.100 0.090 0.000 1.107 724 R CB 0.594 30.956 30.300 0.103 0.000 0.999 724 R HN 0.619 nan 8.270 nan 0.000 0.460 725 E N 2.099 122.334 120.200 0.058 0.000 2.415 725 E HA 0.052 4.426 4.350 0.040 0.000 0.262 725 E C -0.020 176.614 176.600 0.057 0.000 1.038 725 E CA 0.820 57.247 56.400 0.045 0.000 0.921 725 E CB 0.537 30.258 29.700 0.034 0.000 0.950 725 E HN 0.726 nan 8.360 nan 0.000 0.438 726 A N 2.914 125.761 122.820 0.044 0.000 2.816 726 A HA -0.238 4.106 4.320 0.040 0.000 0.270 726 A C 1.393 179.033 177.584 0.093 0.000 1.413 726 A CA 1.531 53.602 52.037 0.056 0.000 0.866 726 A CB -2.517 16.520 19.000 0.062 0.000 1.032 726 A HN 0.698 nan 8.150 nan 0.000 0.642 727 T N -1.045 113.562 114.554 0.088 0.000 3.067 727 T HA 0.301 4.675 4.350 0.040 0.000 0.257 727 T C 0.850 175.563 174.700 0.022 0.000 1.105 727 T CA 1.553 63.738 62.100 0.141 0.000 1.104 727 T CB -0.190 68.787 68.868 0.181 0.000 0.925 727 T HN 1.352 nan 8.240 nan 0.000 0.498 728 S N 1.913 117.580 115.700 -0.056 0.000 2.454 728 S HA 0.492 4.986 4.470 0.040 0.000 0.306 728 S C -2.245 172.225 174.600 -0.216 0.000 1.100 728 S CA -1.523 56.569 58.200 -0.179 0.000 1.087 728 S CB 1.823 64.925 63.200 -0.163 0.000 1.019 728 S HN 0.102 nan 8.310 nan 0.000 0.480 729 P HA 0.199 nan 4.420 nan 0.000 0.258 729 P C -0.702 176.447 177.300 -0.251 0.000 1.403 729 P CA 0.009 62.853 63.100 -0.426 0.000 0.826 729 P CB -0.279 30.841 31.700 -0.968 0.000 1.414 730 K N -0.151 120.134 120.400 -0.192 0.000 2.385 730 K HA 0.676 5.020 4.320 0.040 0.000 0.248 730 K C -0.213 176.331 176.600 -0.094 0.000 0.955 730 K CA -0.946 55.258 56.287 -0.137 0.000 0.816 730 K CB 2.511 34.921 32.500 -0.149 0.000 1.250 730 K HN -0.138 nan 8.250 nan 0.000 0.434 731 A N 1.240 124.018 122.820 -0.071 0.000 2.287 731 A HA 0.146 4.490 4.320 0.040 0.000 0.273 731 A C 0.728 178.279 177.584 -0.055 0.000 1.091 731 A CA -0.418 51.588 52.037 -0.051 0.000 0.817 731 A CB 0.132 19.110 19.000 -0.036 0.000 1.069 731 A HN 0.837 nan 8.150 nan 0.000 0.492 732 N N 0.707 119.379 118.700 -0.045 0.000 2.137 732 N HA -0.219 4.545 4.740 0.040 0.000 0.190 732 N C 1.999 177.481 175.510 -0.047 0.000 1.017 732 N CA 2.057 55.078 53.050 -0.049 0.000 0.859 732 N CB -0.424 38.040 38.487 -0.038 0.000 1.002 732 N HN 0.799 nan 8.380 nan 0.000 0.428 733 K N 1.449 121.832 120.400 -0.029 0.000 2.032 733 K HA -0.152 4.192 4.320 0.040 0.000 0.209 733 K C 2.001 178.589 176.600 -0.019 0.000 1.048 733 K CA 1.787 58.066 56.287 -0.013 0.000 0.927 733 K CB -0.949 31.549 32.500 -0.002 0.000 0.712 733 K HN 0.446 nan 8.250 nan 0.000 0.441 734 E N -0.332 119.847 120.200 -0.035 0.000 2.072 734 E HA -0.100 4.274 4.350 0.040 0.000 0.191 734 E C 2.062 178.622 176.600 -0.067 0.000 0.985 734 E CA 0.920 57.293 56.400 -0.044 0.000 0.801 734 E CB -0.059 29.606 29.700 -0.059 0.000 0.750 734 E HN 0.450 nan 8.360 nan 0.000 0.452 735 I N 1.055 121.572 120.570 -0.087 0.000 2.069 735 I HA -0.297 3.897 4.170 0.040 0.000 0.237 735 I C 2.607 178.642 176.117 -0.137 0.000 1.053 735 I CA 1.051 62.282 61.300 -0.116 0.000 1.311 735 I CB -1.217 36.715 38.000 -0.114 0.000 1.030 735 I HN 0.315 nan 8.210 nan 0.000 0.398 736 L N 1.273 122.408 121.223 -0.146 0.000 2.129 736 L HA -0.244 4.120 4.340 0.040 0.000 0.212 736 L C 2.073 178.784 176.870 -0.265 0.000 1.087 736 L CA 1.918 56.609 54.840 -0.248 0.000 0.757 736 L CB -0.835 41.107 42.059 -0.194 0.000 0.896 736 L HN 0.238 nan 8.230 nan 0.000 0.434 737 D N -0.099 120.271 120.400 -0.050 0.000 2.078 737 D HA -0.208 4.456 4.640 0.040 0.000 0.193 737 D C 1.945 178.281 176.300 0.060 0.000 0.990 737 D CA 1.871 55.936 54.000 0.108 0.000 0.827 737 D CB -0.224 40.621 40.800 0.075 0.000 0.975 737 D HN 0.574 nan 8.370 nan 0.000 0.451 738 E N 1.097 121.282 120.200 -0.025 0.000 2.160 738 E HA -0.146 4.228 4.350 0.040 0.000 0.195 738 E C 2.062 178.633 176.600 -0.049 0.000 0.991 738 E CA 0.957 57.333 56.400 -0.039 0.000 0.810 738 E CB -0.127 29.510 29.700 -0.105 0.000 0.742 738 E HN 0.197 nan 8.360 nan 0.000 0.466 739 A N 0.840 123.578 122.820 -0.137 0.000 1.969 739 A HA -0.146 4.198 4.320 0.040 0.000 0.218 739 A C 1.819 179.341 177.584 -0.102 0.000 1.169 739 A CA 0.898 52.835 52.037 -0.167 0.000 0.635 739 A CB -0.683 18.149 19.000 -0.280 0.000 0.810 739 A HN 0.283 nan 8.150 nan 0.000 0.445 740 Y N -1.080 119.224 120.300 0.007 0.000 2.145 740 Y HA -0.186 4.386 4.550 0.038 0.000 0.286 740 Y C 2.700 178.628 175.900 0.047 0.000 1.145 740 Y CA 1.302 59.414 58.100 0.021 0.000 1.148 740 Y CB -0.224 38.245 38.460 0.015 0.000 0.981 740 Y HN 0.217 nan 8.280 nan 0.000 0.507 741 V N 0.132 120.181 119.914 0.226 0.000 2.490 741 V HA -0.307 3.837 4.120 0.040 0.000 0.250 741 V C 1.852 178.092 176.094 0.243 0.000 1.061 741 V CA 1.823 64.243 62.300 0.200 0.000 1.064 741 V CB -0.320 31.621 31.823 0.197 0.000 0.670 741 V HN 0.482 nan 8.190 nan 0.000 0.461 742 M N 0.419 120.167 119.600 0.247 0.000 2.099 742 M HA -0.008 4.496 4.480 0.040 0.000 0.262 742 M C 2.183 178.585 176.300 0.170 0.000 1.067 742 M CA 2.167 57.647 55.300 0.300 0.000 1.124 742 M CB -0.463 32.219 32.600 0.137 0.000 1.353 742 M HN 0.461 nan 8.290 nan 0.000 0.410 743 A N -0.587 122.301 122.820 0.112 0.000 2.235 743 A HA -0.010 4.334 4.320 0.040 0.000 0.208 743 A C 1.842 179.487 177.584 0.103 0.000 1.172 743 A CA 1.270 53.360 52.037 0.088 0.000 0.786 743 A CB -0.638 18.408 19.000 0.077 0.000 0.804 743 A HN 0.541 nan 8.150 nan 0.000 0.479 744 S N -0.484 115.284 115.700 0.113 0.000 2.568 744 S HA 0.276 4.770 4.470 0.040 0.000 0.232 744 S C 0.268 174.920 174.600 0.086 0.000 0.975 744 S CA 0.241 58.499 58.200 0.096 0.000 0.949 744 S CB -0.718 62.541 63.200 0.099 0.000 0.829 744 S HN 0.782 nan 8.310 nan 0.000 0.479 745 V N 0.244 120.197 119.914 0.065 0.000 2.432 745 V HA 0.576 4.720 4.120 0.040 0.000 0.271 745 V C -0.619 175.492 176.094 0.027 0.000 1.046 745 V CA -0.487 61.868 62.300 0.092 0.000 0.945 745 V CB 1.131 32.932 31.823 -0.037 0.000 0.992 745 V HN 0.252 nan 8.190 nan 0.000 0.471 746 D N 5.072 125.490 120.400 0.031 0.000 2.446 746 D HA 0.379 5.043 4.640 0.040 0.000 0.251 746 D C -1.130 174.878 176.300 -0.487 0.000 1.137 746 D CA -0.045 53.877 54.000 -0.129 0.000 0.890 746 D CB 0.969 41.765 40.800 -0.007 0.000 1.071 746 D HN 0.842 nan 8.370 nan 0.000 0.528 747 N N 4.081 122.464 118.700 -0.528 0.000 2.516 747 N HA 0.137 4.901 4.740 0.040 0.000 0.268 747 N C -2.423 172.887 175.510 -0.333 0.000 1.096 747 N CA -1.127 51.551 53.050 -0.619 0.000 0.954 747 N CB 2.486 40.267 38.487 -1.177 0.000 1.676 747 N HN 0.005 nan 8.380 nan 0.000 0.490 748 P HA -0.056 nan 4.420 nan 0.000 0.223 748 P C 0.045 177.176 177.300 -0.281 0.000 1.144 748 P CA 1.225 64.153 63.100 -0.287 0.000 0.783 748 P CB 0.113 31.548 31.700 -0.443 0.000 0.771 749 H N -1.163 117.924 119.070 0.028 0.000 2.469 749 H HA 0.380 4.966 4.556 0.050 0.000 0.286 749 H C -0.125 175.203 175.328 0.001 0.000 1.106 749 H CA -0.153 55.932 56.048 0.061 0.000 1.055 749 H CB 0.853 30.647 29.762 0.053 0.000 1.618 749 H HN -0.044 nan 8.280 nan 0.000 0.559 750 V N 1.109 121.034 119.914 0.019 0.000 2.711 750 V HA 0.126 4.270 4.120 0.040 0.000 0.304 750 V C 0.407 176.497 176.094 -0.006 0.000 1.097 750 V CA -0.914 61.399 62.300 0.022 0.000 0.906 750 V CB 1.936 33.748 31.823 -0.017 0.000 1.015 750 V HN 0.297 nan 8.190 nan 0.000 0.427 751 C N 3.889 123.208 119.300 0.031 0.000 2.657 751 C HA 0.454 4.938 4.460 0.040 0.000 0.404 751 C C 0.776 175.781 174.990 0.026 0.000 1.291 751 C CA -0.289 58.739 59.018 0.016 0.000 2.218 751 C CB -0.045 27.710 27.740 0.025 0.000 2.687 751 C HN 0.865 nan 8.230 nan 0.000 0.634 752 R N 1.209 121.718 120.500 0.014 0.000 2.445 752 R HA 0.498 4.862 4.340 0.040 0.000 0.308 752 R C -0.780 175.530 176.300 0.017 0.000 0.961 752 R CA -0.780 55.335 56.100 0.024 0.000 0.862 752 R CB 0.970 31.282 30.300 0.020 0.000 1.144 752 R HN 0.667 nan 8.270 nan 0.000 0.447 753 L N 5.515 126.752 121.223 0.023 0.000 2.477 753 L HA 0.055 4.419 4.340 0.040 0.000 0.272 753 L C 0.285 177.128 176.870 -0.044 0.000 1.157 753 L CA 0.740 55.563 54.840 -0.028 0.000 0.889 753 L CB 0.544 42.587 42.059 -0.027 0.000 1.158 753 L HN 0.787 nan 8.230 nan 0.000 0.473 754 L N 4.612 125.771 121.223 -0.107 0.000 2.221 754 L HA 0.400 4.763 4.340 0.040 0.000 0.202 754 L C 1.113 177.845 176.870 -0.230 0.000 1.074 754 L CA 0.510 55.280 54.840 -0.117 0.000 0.795 754 L CB -0.485 41.487 42.059 -0.146 0.000 0.960 754 L HN 0.802 nan 8.230 nan 0.000 0.458 755 G N -0.612 107.966 108.800 -0.370 0.000 2.660 755 G HA2 0.600 4.584 3.960 0.040 0.000 0.290 755 G HA3 0.600 4.584 3.960 0.040 0.000 0.290 755 G C -1.964 172.709 174.900 -0.379 0.000 1.432 755 G CA -0.294 44.563 45.100 -0.405 0.000 0.807 755 G HN -0.100 nan 8.290 nan 0.000 0.485 756 I N -1.179 119.195 120.570 -0.326 0.000 2.969 756 I HA 0.685 4.879 4.170 0.040 0.000 0.307 756 I C -1.254 174.701 176.117 -0.270 0.000 1.149 756 I CA -1.059 60.062 61.300 -0.298 0.000 1.008 756 I CB 2.408 40.263 38.000 -0.241 0.000 1.232 756 I HN 0.697 nan 8.210 nan 0.000 0.435 757 C N 7.732 126.890 119.300 -0.237 0.000 3.287 757 C HA 0.464 4.948 4.460 0.040 0.000 0.260 757 C C -0.767 174.193 174.990 -0.049 0.000 1.133 757 C CA -0.624 58.326 59.018 -0.113 0.000 1.402 757 C CB -0.766 26.918 27.740 -0.094 0.000 1.832 757 C HN 0.644 nan 8.230 nan 0.000 0.509 758 L N 5.328 126.520 121.223 -0.051 0.000 2.361 758 L HA 0.490 4.854 4.340 0.040 0.000 0.278 758 L C 1.195 178.059 176.870 -0.009 0.000 1.113 758 L CA 0.838 55.654 54.840 -0.040 0.000 0.849 758 L CB 1.212 43.237 42.059 -0.057 0.000 1.155 758 L HN 0.918 nan 8.230 nan 0.000 0.452 759 T N -2.346 112.206 114.554 -0.004 0.000 2.630 759 T HA 0.108 4.482 4.350 0.040 0.000 0.225 759 T C 0.795 175.495 174.700 -0.001 0.000 0.897 759 T CA -0.116 61.986 62.100 0.004 0.000 1.316 759 T CB 0.638 69.517 68.868 0.018 0.000 1.743 759 T HN 0.188 nan 8.240 nan 0.000 0.436 760 S N 1.625 117.328 115.700 0.004 0.000 2.607 760 S HA 0.315 4.809 4.470 0.040 0.000 0.224 760 S C 0.570 175.174 174.600 0.007 0.000 0.969 760 S CA 0.509 58.712 58.200 0.004 0.000 0.927 760 S CB -0.619 62.585 63.200 0.007 0.000 0.772 760 S HN 1.106 nan 8.310 nan 0.000 0.533 761 T N -1.979 112.579 114.554 0.006 0.000 2.982 761 T HA 0.527 4.901 4.350 0.040 0.000 0.321 761 T C -0.920 173.776 174.700 -0.006 0.000 1.229 761 T CA -0.749 61.355 62.100 0.008 0.000 1.044 761 T CB 1.468 70.351 68.868 0.025 0.000 1.184 761 T HN -0.119 nan 8.240 nan 0.000 0.477 762 V N 2.658 122.557 119.914 -0.025 0.000 2.465 762 V HA 0.569 4.713 4.120 0.040 0.000 0.279 762 V C -0.704 175.353 176.094 -0.061 0.000 1.045 762 V CA -0.103 62.164 62.300 -0.056 0.000 0.938 762 V CB 1.179 32.953 31.823 -0.081 0.000 0.986 762 V HN 1.015 nan 8.190 nan 0.000 0.467 763 Q N 6.086 125.825 119.800 -0.102 0.000 2.340 763 Q HA 0.572 4.936 4.340 0.040 0.000 0.268 763 Q C -1.381 174.476 176.000 -0.239 0.000 1.031 763 Q CA -0.563 55.154 55.803 -0.143 0.000 0.804 763 Q CB 2.500 31.146 28.738 -0.152 0.000 1.286 763 Q HN 0.744 nan 8.270 nan 0.000 0.448 764 L N 3.448 124.550 121.223 -0.202 0.000 2.282 764 L HA 0.507 4.871 4.340 0.040 0.000 0.288 764 L C -0.536 176.175 176.870 -0.265 0.000 1.033 764 L CA -0.868 53.839 54.840 -0.223 0.000 0.807 764 L CB 0.903 42.872 42.059 -0.150 0.000 1.209 764 L HN 0.424 nan 8.230 nan 0.000 0.423 765 I N 2.888 123.248 120.570 -0.350 0.000 2.339 765 I HA 0.438 4.632 4.170 0.040 0.000 0.290 765 I C 0.446 176.393 176.117 -0.282 0.000 0.994 765 I CA -0.062 61.001 61.300 -0.395 0.000 1.191 765 I CB 1.296 38.896 38.000 -0.667 0.000 1.343 765 I HN 0.662 nan 8.210 nan 0.000 0.458 766 T N 2.374 116.819 114.554 -0.181 0.000 2.864 766 T HA 0.430 4.804 4.350 0.040 0.000 0.289 766 T C -0.415 174.250 174.700 -0.059 0.000 1.082 766 T CA -0.854 61.184 62.100 -0.103 0.000 1.009 766 T CB 2.146 70.976 68.868 -0.064 0.000 1.234 766 T HN 0.546 nan 8.240 nan 0.000 0.526 767 Q N 0.471 120.258 119.800 -0.021 0.000 2.352 767 Q HA 0.365 4.729 4.340 0.040 0.000 0.260 767 Q C -0.816 175.173 176.000 -0.018 0.000 0.976 767 Q CA -0.797 55.007 55.803 0.001 0.000 0.881 767 Q CB 0.650 29.395 28.738 0.011 0.000 1.235 767 Q HN 0.642 nan 8.270 nan 0.000 0.419 768 L N 4.500 125.713 121.223 -0.016 0.000 2.360 768 L HA 0.178 4.542 4.340 0.040 0.000 0.276 768 L C -0.812 176.017 176.870 -0.068 0.000 1.121 768 L CA 0.505 55.325 54.840 -0.035 0.000 0.845 768 L CB 0.819 42.862 42.059 -0.028 0.000 1.143 768 L HN 0.720 nan 8.230 nan 0.000 0.452 769 M N 8.361 127.915 119.600 -0.075 0.000 2.208 769 M HA 0.299 4.803 4.480 0.040 0.000 0.352 769 M C -1.417 174.789 176.300 -0.156 0.000 1.137 769 M CA -2.312 52.924 55.300 -0.107 0.000 1.091 769 M CB 0.644 33.210 32.600 -0.057 0.000 1.309 769 M HN 0.423 nan 8.290 nan 0.000 0.408 770 P HA -0.149 nan 4.420 nan 0.000 0.217 770 P C 0.739 177.855 177.300 -0.307 0.000 1.148 770 P CA 1.686 64.552 63.100 -0.390 0.000 0.828 770 P CB -0.020 31.293 31.700 -0.645 0.000 0.783 771 F N -0.052 119.910 119.950 0.021 0.000 2.731 771 F HA 0.377 4.927 4.527 0.039 0.000 0.304 771 F C 1.951 177.774 175.800 0.037 0.000 1.133 771 F CA 0.080 58.105 58.000 0.042 0.000 1.380 771 F CB -1.155 37.867 39.000 0.037 0.000 1.079 771 F HN 0.062 nan 8.300 nan 0.000 0.550 772 G N 0.167 109.040 108.800 0.121 0.000 2.641 772 G HA2 -0.315 3.669 3.960 0.040 0.000 0.254 772 G HA3 -0.315 3.669 3.960 0.040 0.000 0.254 772 G C 0.150 175.083 174.900 0.054 0.000 1.315 772 G CA -0.663 44.483 45.100 0.077 0.000 0.907 772 G HN 0.741 nan 8.290 nan 0.000 0.572 773 C N -1.149 118.174 119.300 0.037 0.000 2.520 773 C HA 0.738 5.222 4.460 0.040 0.000 0.376 773 C C 2.040 177.032 174.990 0.002 0.000 1.268 773 C CA -0.004 59.017 59.018 0.004 0.000 2.414 773 C CB 0.844 28.585 27.740 0.002 0.000 2.521 773 C HN 1.391 nan 8.230 nan 0.000 0.618 774 L N 1.446 122.626 121.223 -0.072 0.000 2.291 774 L HA 0.083 4.447 4.340 0.040 0.000 0.214 774 L C 1.932 178.786 176.870 -0.026 0.000 1.120 774 L CA 1.344 56.098 54.840 -0.143 0.000 0.799 774 L CB -1.108 40.752 42.059 -0.333 0.000 0.925 774 L HN 0.907 nan 8.230 nan 0.000 0.446 775 L N -0.240 120.990 121.223 0.011 0.000 1.961 775 L HA -0.194 4.170 4.340 0.040 0.000 0.210 775 L C 1.938 178.855 176.870 0.079 0.000 1.072 775 L CA 2.036 56.909 54.840 0.056 0.000 0.749 775 L CB -0.977 41.125 42.059 0.072 0.000 0.889 775 L HN 0.247 nan 8.230 nan 0.000 0.432 776 D N -1.742 118.703 120.400 0.073 0.000 2.228 776 D HA -0.261 4.403 4.640 0.040 0.000 0.203 776 D C 1.890 178.239 176.300 0.081 0.000 0.988 776 D CA 1.455 55.494 54.000 0.066 0.000 0.864 776 D CB -0.244 40.592 40.800 0.059 0.000 0.928 776 D HN 0.530 nan 8.370 nan 0.000 0.469 777 Y N 0.876 121.183 120.300 0.012 0.000 2.184 777 Y HA -0.176 4.401 4.550 0.045 0.000 0.290 777 Y C 2.211 178.203 175.900 0.154 0.000 1.129 777 Y CA 1.295 59.437 58.100 0.070 0.000 1.144 777 Y CB -0.209 38.242 38.460 -0.016 0.000 0.995 777 Y HN -0.028 nan 8.280 nan 0.000 0.513 778 V N -0.828 119.218 119.914 0.221 0.000 2.759 778 V HA -0.157 3.987 4.120 0.040 0.000 0.256 778 V C 2.098 178.310 176.094 0.197 0.000 1.080 778 V CA 1.596 64.057 62.300 0.268 0.000 1.101 778 V CB -0.663 31.313 31.823 0.255 0.000 0.698 778 V HN 0.301 nan 8.190 nan 0.000 0.477 779 R N 0.740 121.293 120.500 0.088 0.000 2.057 779 R HA -0.083 4.281 4.340 0.040 0.000 0.229 779 R C 2.408 178.666 176.300 -0.070 0.000 1.136 779 R CA 1.619 57.741 56.100 0.037 0.000 0.952 779 R CB -0.550 29.767 30.300 0.027 0.000 0.848 779 R HN 0.675 nan 8.270 nan 0.000 0.430 780 E N 0.655 120.750 120.200 -0.176 0.000 2.160 780 E HA -0.170 4.204 4.350 0.040 0.000 0.195 780 E C 0.253 176.553 176.600 -0.500 0.000 0.991 780 E CA 1.000 57.184 56.400 -0.359 0.000 0.810 780 E CB 0.145 29.545 29.700 -0.500 0.000 0.742 780 E HN 0.418 nan 8.360 nan 0.000 0.466 781 H N 0.066 119.003 119.070 -0.220 0.000 2.499 781 H HA 0.179 4.759 4.556 0.039 0.000 0.262 781 H C 0.531 175.767 175.328 -0.153 0.000 1.363 781 H CA -0.154 55.769 56.048 -0.208 0.000 1.072 781 H CB 0.466 30.050 29.762 -0.296 0.000 1.602 781 H HN 0.108 nan 8.280 nan 0.000 0.526 782 K N 0.606 120.930 120.400 -0.126 0.000 2.366 782 K HA -0.134 4.210 4.320 0.040 0.000 0.202 782 K C 0.172 176.358 176.600 -0.691 0.000 1.045 782 K CA 1.130 57.226 56.287 -0.318 0.000 0.934 782 K CB 0.333 32.696 32.500 -0.229 0.000 0.746 782 K HN 0.328 nan 8.250 nan 0.000 0.470 783 D N -0.917 119.267 120.400 -0.361 0.000 2.414 783 D HA 0.014 4.678 4.640 0.040 0.000 0.187 783 D C -1.456 174.767 176.300 -0.129 0.000 1.255 783 D CA -0.165 53.642 54.000 -0.322 0.000 0.825 783 D CB 0.434 41.022 40.800 -0.353 0.000 1.912 783 D HN 0.168 nan 8.370 nan 0.000 0.530 784 N N 2.510 121.165 118.700 -0.075 0.000 3.383 784 N HA -0.001 4.763 4.740 0.040 0.000 0.149 784 N C -1.144 174.324 175.510 -0.069 0.000 1.122 784 N CA -0.105 52.914 53.050 -0.052 0.000 2.933 784 N CB -1.228 37.241 38.487 -0.029 0.000 1.193 784 N HN 0.334 nan 8.380 nan 0.000 0.838 785 I N 1.184 121.750 120.570 -0.007 0.000 2.339 785 I HA 0.663 4.857 4.170 0.040 0.000 0.290 785 I C 0.996 177.170 176.117 0.096 0.000 0.994 785 I CA -0.948 60.368 61.300 0.027 0.000 1.191 785 I CB 1.557 39.712 38.000 0.258 0.000 1.343 785 I HN 0.223 nan 8.210 nan 0.000 0.458 786 G N 2.767 111.609 108.800 0.070 0.000 2.547 786 G HA2 0.275 4.259 3.960 0.040 0.000 0.291 786 G HA3 0.275 4.259 3.960 0.040 0.000 0.291 786 G C 0.955 175.919 174.900 0.106 0.000 1.211 786 G CA -0.040 45.127 45.100 0.112 0.000 0.950 786 G HN 0.685 nan 8.290 nan 0.000 0.504 787 S N -0.596 115.152 115.700 0.080 0.000 2.359 787 S HA -0.254 4.240 4.470 0.040 0.000 0.224 787 S C 2.130 176.722 174.600 -0.014 0.000 1.035 787 S CA 1.858 60.088 58.200 0.050 0.000 1.018 787 S CB -0.606 62.633 63.200 0.065 0.000 0.876 787 S HN 0.559 nan 8.310 nan 0.000 0.448 788 Q N 0.887 120.671 119.800 -0.028 0.000 2.118 788 Q HA -0.205 4.159 4.340 0.040 0.000 0.211 788 Q C 1.771 177.587 176.000 -0.308 0.000 0.998 788 Q CA 2.260 57.981 55.803 -0.137 0.000 0.872 788 Q CB -1.069 27.577 28.738 -0.153 0.000 0.925 788 Q HN 0.756 nan 8.270 nan 0.000 0.414 789 Y N -0.171 119.903 120.300 -0.377 0.000 2.097 789 Y HA -0.225 4.347 4.550 0.036 0.000 0.282 789 Y C 2.183 177.458 175.900 -1.042 0.000 1.152 789 Y CA 1.700 59.319 58.100 -0.802 0.000 1.136 789 Y CB -0.350 37.590 38.460 -0.867 0.000 0.975 789 Y HN 0.106 nan 8.280 nan 0.000 0.498 790 L N -0.575 120.367 121.223 -0.468 0.000 1.990 790 L HA -0.305 4.059 4.340 0.040 0.000 0.213 790 L C 2.283 179.079 176.870 -0.124 0.000 1.072 790 L CA 1.521 56.242 54.840 -0.198 0.000 0.755 790 L CB -0.833 41.200 42.059 -0.043 0.000 0.889 790 L HN 0.294 nan 8.230 nan 0.000 0.432 791 L N -0.682 120.477 121.223 -0.107 0.000 2.201 791 L HA -0.176 4.188 4.340 0.040 0.000 0.212 791 L C 2.375 179.184 176.870 -0.101 0.000 1.105 791 L CA 0.628 55.444 54.840 -0.041 0.000 0.775 791 L CB -0.659 41.428 42.059 0.048 0.000 0.913 791 L HN 0.365 nan 8.230 nan 0.000 0.440 792 N N -0.219 118.355 118.700 -0.209 0.000 2.039 792 N HA -0.205 4.559 4.740 0.040 0.000 0.193 792 N C 1.625 177.088 175.510 -0.079 0.000 1.044 792 N CA 1.404 54.327 53.050 -0.211 0.000 0.847 792 N CB -0.317 37.934 38.487 -0.394 0.000 1.030 792 N HN 0.349 nan 8.380 nan 0.000 0.422 793 W N 1.374 122.635 121.300 -0.066 0.000 2.350 793 W HA -0.100 4.581 4.660 0.036 0.000 0.289 793 W C 2.471 178.914 176.519 -0.127 0.000 1.215 793 W CA -0.045 57.259 57.345 -0.069 0.000 1.236 793 W CB -1.544 27.899 29.460 -0.028 0.000 1.130 793 W HN 0.127 nan 8.180 nan 0.000 0.541 794 C N -0.675 118.624 119.300 -0.003 0.000 2.440 794 C HA -0.120 4.364 4.460 0.040 0.000 0.278 794 C C 2.804 177.706 174.990 -0.146 0.000 1.295 794 C CA 0.804 59.680 59.018 -0.237 0.000 1.738 794 C CB -1.293 25.963 27.740 -0.806 0.000 1.987 794 C HN 0.090 nan 8.230 nan 0.000 0.492 795 V N 0.437 120.291 119.914 -0.099 0.000 2.427 795 V HA -0.242 3.902 4.120 0.040 0.000 0.248 795 V C 2.428 178.458 176.094 -0.107 0.000 1.051 795 V CA 1.786 64.062 62.300 -0.041 0.000 1.048 795 V CB -0.798 31.013 31.823 -0.020 0.000 0.666 795 V HN 0.604 nan 8.190 nan 0.000 0.456 796 Q N -0.344 119.359 119.800 -0.162 0.000 2.046 796 Q HA -0.121 4.243 4.340 0.040 0.000 0.200 796 Q C 2.264 178.089 176.000 -0.292 0.000 0.975 796 Q CA 1.775 57.321 55.803 -0.427 0.000 0.836 796 Q CB -0.228 28.271 28.738 -0.398 0.000 0.896 796 Q HN 0.575 nan 8.270 nan 0.000 0.428 797 I N 0.585 121.110 120.570 -0.075 0.000 2.361 797 I HA -0.251 3.943 4.170 0.040 0.000 0.251 797 I C 2.259 178.315 176.117 -0.101 0.000 1.133 797 I CA 0.863 62.166 61.300 0.005 0.000 1.413 797 I CB -0.319 37.774 38.000 0.156 0.000 1.073 797 I HN 0.150 nan 8.210 nan 0.000 0.424 798 A N 0.541 123.288 122.820 -0.122 0.000 2.014 798 A HA -0.138 4.206 4.320 0.040 0.000 0.218 798 A C 2.292 179.751 177.584 -0.208 0.000 1.163 798 A CA 1.233 53.089 52.037 -0.301 0.000 0.652 798 A CB -0.250 18.668 19.000 -0.136 0.000 0.808 798 A HN 0.312 nan 8.150 nan 0.000 0.449 799 K N -0.769 119.546 120.400 -0.142 0.000 2.076 799 K HA 0.019 4.363 4.320 0.040 0.000 0.204 799 K C 2.181 178.783 176.600 0.002 0.000 1.051 799 K CA 0.841 57.095 56.287 -0.055 0.000 0.949 799 K CB -0.356 32.113 32.500 -0.052 0.000 0.726 799 K HN 0.406 nan 8.250 nan 0.000 0.443 800 G N 1.416 110.213 108.800 -0.006 0.000 2.446 800 G HA2 -0.247 3.737 3.960 0.040 0.000 0.217 800 G HA3 -0.247 3.737 3.960 0.040 0.000 0.217 800 G C 1.453 176.367 174.900 0.023 0.000 1.168 800 G CA 0.759 45.900 45.100 0.068 0.000 0.771 800 G HN 0.041 nan 8.290 nan 0.000 0.551 801 M N 1.056 120.537 119.600 -0.199 0.000 2.065 801 M HA -0.070 4.434 4.480 0.040 0.000 0.259 801 M C 2.276 178.450 176.300 -0.210 0.000 1.069 801 M CA 1.261 56.316 55.300 -0.409 0.000 1.110 801 M CB -1.506 30.295 32.600 -1.333 0.000 1.328 801 M HN 0.308 nan 8.290 nan 0.000 0.405 802 N N 0.279 118.887 118.700 -0.153 0.000 2.094 802 N HA -0.237 4.527 4.740 0.040 0.000 0.191 802 N C 1.696 177.244 175.510 0.063 0.000 1.023 802 N CA 1.615 54.705 53.050 0.066 0.000 0.857 802 N CB -0.556 37.979 38.487 0.080 0.000 1.013 802 N HN 0.385 nan 8.380 nan 0.000 0.426 803 Y N 1.062 121.344 120.300 -0.031 0.000 2.053 803 Y HA -0.216 4.363 4.550 0.049 0.000 0.277 803 Y C 2.209 178.091 175.900 -0.029 0.000 1.159 803 Y CA 1.949 60.033 58.100 -0.026 0.000 1.125 803 Y CB -0.691 37.752 38.460 -0.028 0.000 0.969 803 Y HN 0.127 nan 8.280 nan 0.000 0.492 804 L N 0.221 121.425 121.223 -0.031 0.000 2.012 804 L HA -0.272 4.092 4.340 0.040 0.000 0.210 804 L C 2.645 179.499 176.870 -0.026 0.000 1.073 804 L CA 2.059 56.838 54.840 -0.101 0.000 0.748 804 L CB -0.794 41.309 42.059 0.072 0.000 0.891 804 L HN 0.383 nan 8.230 nan 0.000 0.431 805 E N 0.234 120.466 120.200 0.054 0.000 2.070 805 E HA -0.287 4.087 4.350 0.040 0.000 0.197 805 E C 1.724 178.194 176.600 -0.218 0.000 1.004 805 E CA 1.791 58.118 56.400 -0.121 0.000 0.805 805 E CB 0.049 29.663 29.700 -0.143 0.000 0.744 805 E HN 0.436 nan 8.360 nan 0.000 0.451 806 D N 0.112 120.409 120.400 -0.172 0.000 2.104 806 D HA -0.148 4.516 4.640 0.040 0.000 0.194 806 D C 1.775 177.972 176.300 -0.171 0.000 0.994 806 D CA 0.833 54.733 54.000 -0.166 0.000 0.830 806 D CB -0.207 40.503 40.800 -0.150 0.000 0.959 806 D HN 0.126 nan 8.370 nan 0.000 0.452 807 R N 0.538 120.881 120.500 -0.260 0.000 2.346 807 R HA 0.040 4.404 4.340 0.040 0.000 0.199 807 R C 0.196 176.460 176.300 -0.060 0.000 1.015 807 R CA 0.024 55.996 56.100 -0.212 0.000 1.058 807 R CB 0.096 30.177 30.300 -0.366 0.000 0.921 807 R HN 0.058 nan 8.270 nan 0.000 0.475 808 R N 0.033 120.541 120.500 0.012 0.000 3.532 808 R HA -0.142 4.222 4.340 0.040 0.000 0.284 808 R C -0.904 175.540 176.300 0.240 0.000 1.140 808 R CA 0.586 56.789 56.100 0.173 0.000 0.768 808 R CB -2.172 28.190 30.300 0.104 0.000 1.252 808 R HN 0.205 nan 8.270 nan 0.000 0.454 809 L N -0.318 121.078 121.223 0.288 0.000 2.342 809 L HA 0.661 5.025 4.340 0.040 0.000 0.271 809 L C 0.425 177.475 176.870 0.300 0.000 1.008 809 L CA -1.194 53.808 54.840 0.271 0.000 0.818 809 L CB 2.286 44.481 42.059 0.226 0.000 1.296 809 L HN -0.273 nan 8.230 nan 0.000 0.427 810 V N 1.193 121.233 119.914 0.210 0.000 2.409 810 V HA 0.178 4.322 4.120 0.040 0.000 0.291 810 V C 0.688 176.923 176.094 0.235 0.000 1.020 810 V CA -0.545 61.846 62.300 0.151 0.000 0.848 810 V CB 1.203 33.026 31.823 0.001 0.000 0.990 810 V HN 0.759 nan 8.190 nan 0.000 0.430 811 H N 5.007 124.232 119.070 0.258 0.000 2.357 811 H HA -0.020 4.559 4.556 0.038 0.000 0.301 811 H C 1.606 176.977 175.328 0.071 0.000 1.082 811 H CA 2.041 58.221 56.048 0.220 0.000 1.342 811 H CB 0.351 30.270 29.762 0.261 0.000 1.389 811 H HN 0.733 nan 8.280 nan 0.000 0.511 812 R N -0.558 120.154 120.500 0.354 0.000 3.977 812 R HA -0.211 4.153 4.340 0.040 0.000 0.428 812 R C -0.557 175.939 176.300 0.327 0.000 1.079 812 R CA 1.282 57.554 56.100 0.286 0.000 1.269 812 R CB -1.537 28.669 30.300 -0.156 0.000 1.856 812 R HN 0.395 nan 8.270 nan 0.000 0.551 813 D N -0.032 120.636 120.400 0.447 0.000 3.449 813 D HA 0.153 4.817 4.640 0.040 0.000 0.262 813 D C -1.477 174.825 176.300 0.005 0.000 1.343 813 D CA -0.430 53.712 54.000 0.237 0.000 0.787 813 D CB 0.390 41.290 40.800 0.167 0.000 1.412 813 D HN 0.065 nan 8.370 nan 0.000 0.652 814 L N 1.701 122.877 121.223 -0.077 0.000 2.276 814 L HA 0.906 5.270 4.340 0.040 0.000 0.286 814 L C -0.847 176.008 176.870 -0.024 0.000 1.061 814 L CA -0.047 54.673 54.840 -0.200 0.000 0.807 814 L CB 1.008 43.034 42.059 -0.055 0.000 1.177 814 L HN 0.309 nan 8.230 nan 0.000 0.429 815 A N 3.750 126.515 122.820 -0.091 0.000 2.612 815 A HA 0.705 5.049 4.320 0.040 0.000 0.293 815 A C 0.481 178.073 177.584 0.012 0.000 1.075 815 A CA -0.143 51.846 52.037 -0.080 0.000 0.680 815 A CB 0.733 19.349 19.000 -0.639 0.000 1.279 815 A HN 1.105 nan 8.150 nan 0.000 0.411 816 A N 0.621 123.526 122.820 0.143 0.000 2.024 816 A HA -0.152 4.192 4.320 0.040 0.000 0.220 816 A C 1.896 179.489 177.584 0.016 0.000 1.164 816 A CA 2.002 54.086 52.037 0.078 0.000 0.643 816 A CB -0.586 18.491 19.000 0.128 0.000 0.806 816 A HN 1.031 nan 8.150 nan 0.000 0.451 817 R N -1.060 119.434 120.500 -0.011 0.000 2.235 817 R HA 0.045 4.409 4.340 0.040 0.000 0.213 817 R C 0.204 176.476 176.300 -0.046 0.000 1.059 817 R CA 1.294 57.373 56.100 -0.035 0.000 0.997 817 R CB -0.326 29.929 30.300 -0.075 0.000 0.884 817 R HN 0.257 nan 8.270 nan 0.000 0.462 818 N N 0.891 119.556 118.700 -0.059 0.000 2.376 818 N HA 0.152 4.916 4.740 0.040 0.000 0.249 818 N C -1.344 174.157 175.510 -0.016 0.000 1.140 818 N CA 0.022 53.054 53.050 -0.031 0.000 0.870 818 N CB 1.476 39.940 38.487 -0.039 0.000 1.124 818 N HN -0.026 nan 8.380 nan 0.000 0.505 819 V N 1.624 121.520 119.914 -0.030 0.000 2.443 819 V HA 0.437 4.581 4.120 0.040 0.000 0.293 819 V C -0.035 176.020 176.094 -0.065 0.000 1.021 819 V CA -0.740 61.535 62.300 -0.042 0.000 0.848 819 V CB 2.165 33.947 31.823 -0.068 0.000 0.998 819 V HN 0.005 nan 8.190 nan 0.000 0.424 820 L N 4.454 125.646 121.223 -0.053 0.000 2.334 820 L HA 0.629 4.993 4.340 0.040 0.000 0.275 820 L C -0.328 176.488 176.870 -0.091 0.000 1.036 820 L CA -1.036 53.770 54.840 -0.058 0.000 0.807 820 L CB 2.054 44.093 42.059 -0.033 0.000 1.231 820 L HN 0.333 nan 8.230 nan 0.000 0.438 821 V N 2.663 122.529 119.914 -0.080 0.000 2.353 821 V HA 0.088 4.232 4.120 0.040 0.000 0.264 821 V C 0.980 177.106 176.094 0.054 0.000 1.049 821 V CA -0.230 62.018 62.300 -0.088 0.000 0.896 821 V CB 0.858 32.577 31.823 -0.172 0.000 1.025 821 V HN 0.780 nan 8.190 nan 0.000 0.475 822 K N 3.394 123.785 120.400 -0.016 0.000 2.044 822 K HA 0.014 4.358 4.320 0.040 0.000 0.204 822 K C 0.839 177.570 176.600 0.218 0.000 1.049 822 K CA 1.443 57.739 56.287 0.014 0.000 0.945 822 K CB 0.331 32.692 32.500 -0.230 0.000 0.724 822 K HN 0.798 nan 8.250 nan 0.000 0.440 823 T N -3.277 111.359 114.554 0.137 0.000 2.894 823 T HA 0.305 4.679 4.350 0.040 0.000 0.309 823 T C -2.584 172.165 174.700 0.082 0.000 1.208 823 T CA -1.713 60.463 62.100 0.127 0.000 1.016 823 T CB 1.723 70.692 68.868 0.168 0.000 1.192 823 T HN -0.203 nan 8.240 nan 0.000 0.491 824 P HA -0.088 nan 4.420 nan 0.000 0.219 824 P C 0.579 178.183 177.300 0.507 0.000 1.144 824 P CA 1.262 64.455 63.100 0.155 0.000 0.806 824 P CB 0.040 31.820 31.700 0.134 0.000 0.771 825 Q N -2.144 117.870 119.800 0.357 0.000 2.182 825 Q HA 0.190 4.554 4.340 0.040 0.000 0.270 825 Q C -0.325 175.874 176.000 0.332 0.000 0.861 825 Q CA -0.098 55.877 55.803 0.286 0.000 1.098 825 Q CB 0.100 28.902 28.738 0.106 0.000 1.188 825 Q HN 0.388 nan 8.270 nan 0.000 0.464 826 H N -0.454 118.765 119.070 0.248 0.000 3.273 826 H HA 0.265 4.839 4.556 0.030 0.000 0.312 826 H C -1.552 173.886 175.328 0.182 0.000 1.301 826 H CA -0.783 55.401 56.048 0.227 0.000 1.578 826 H CB 0.919 30.768 29.762 0.146 0.000 2.161 826 H HN 0.113 nan 8.280 nan 0.000 0.399 827 V N 2.080 122.207 119.914 0.355 0.000 2.667 827 V HA 0.657 4.801 4.120 0.040 0.000 0.308 827 V C -0.537 175.658 176.094 0.169 0.000 1.048 827 V CA -0.811 61.539 62.300 0.084 0.000 0.928 827 V CB 1.996 33.775 31.823 -0.073 0.000 1.004 827 V HN 0.587 nan 8.190 nan 0.000 0.444 828 K N 3.517 123.930 120.400 0.022 0.000 2.259 828 K HA 0.671 5.015 4.320 0.040 0.000 0.249 828 K C -1.082 175.547 176.600 0.050 0.000 0.942 828 K CA -0.757 55.565 56.287 0.057 0.000 0.816 828 K CB 2.649 35.129 32.500 -0.033 0.000 1.155 828 K HN 0.690 nan 8.250 nan 0.000 0.428 829 I N 1.705 122.327 120.570 0.087 0.000 2.352 829 I HA 0.082 4.276 4.170 0.040 0.000 0.290 829 I C 0.504 176.705 176.117 0.140 0.000 1.036 829 I CA 0.023 61.382 61.300 0.098 0.000 1.336 829 I CB 1.457 39.532 38.000 0.126 0.000 1.407 829 I HN 0.532 nan 8.210 nan 0.000 0.497 830 T N 3.514 118.145 114.554 0.128 0.000 2.936 830 T HA 0.203 4.577 4.350 0.040 0.000 0.282 830 T C 0.085 174.916 174.700 0.218 0.000 1.003 830 T CA -0.104 62.075 62.100 0.133 0.000 1.005 830 T CB 0.668 69.571 68.868 0.058 0.000 1.097 830 T HN 0.734 nan 8.240 nan 0.000 0.532 831 D N 0.311 120.791 120.400 0.134 0.000 3.017 831 D HA -0.163 4.501 4.640 0.040 0.000 0.220 831 D C -0.409 175.842 176.300 -0.082 0.000 1.141 831 D CA 0.512 54.549 54.000 0.061 0.000 0.848 831 D CB -1.645 39.203 40.800 0.080 0.000 1.102 831 D HN 0.457 nan 8.370 nan 0.000 0.427 832 F N 0.676 120.527 119.950 -0.165 0.000 2.572 832 F HA 0.351 4.901 4.527 0.039 0.000 0.370 832 F C 1.761 177.382 175.800 -0.298 0.000 1.103 832 F CA 1.679 59.428 58.000 -0.418 0.000 1.286 832 F CB 0.628 39.537 39.000 -0.152 0.000 1.105 832 F HN 0.183 nan 8.300 nan 0.000 0.583 833 G N 5.026 112.884 108.800 -1.570 0.000 2.363 833 G HA2 -0.326 3.658 3.960 0.040 0.000 0.238 833 G HA3 -0.326 3.658 3.960 0.040 0.000 0.238 833 G C 1.063 175.619 174.900 -0.573 0.000 1.062 833 G CA 0.238 44.673 45.100 -1.109 0.000 0.629 833 G HN 0.643 nan 8.290 nan 0.000 0.514 834 L N 0.984 121.954 121.223 -0.421 0.000 2.021 834 L HA -0.175 4.189 4.340 0.040 0.000 0.215 834 L C 3.440 180.133 176.870 -0.294 0.000 1.074 834 L CA 3.298 57.967 54.840 -0.285 0.000 0.760 834 L CB -1.690 40.257 42.059 -0.187 0.000 0.889 834 L HN 0.668 nan 8.230 nan 0.000 0.433 835 A N -0.406 122.235 122.820 -0.297 0.000 1.908 835 A HA -0.265 4.079 4.320 0.040 0.000 0.218 835 A C 2.446 179.827 177.584 -0.339 0.000 1.181 835 A CA 2.007 53.871 52.037 -0.289 0.000 0.627 835 A CB -0.522 18.330 19.000 -0.245 0.000 0.818 835 A HN 0.400 nan 8.150 nan 0.000 0.445 836 K N -0.513 119.666 120.400 -0.369 0.000 2.147 836 K HA -0.059 4.285 4.320 0.040 0.000 0.205 836 K C 1.916 178.336 176.600 -0.300 0.000 1.049 836 K CA 1.129 57.213 56.287 -0.338 0.000 0.936 836 K CB -0.242 32.061 32.500 -0.329 0.000 0.722 836 K HN 0.506 nan 8.250 nan 0.000 0.446 837 L N 0.847 121.888 121.223 -0.302 0.000 2.005 837 L HA -0.127 4.237 4.340 0.040 0.000 0.207 837 L C 1.969 178.662 176.870 -0.296 0.000 1.072 837 L CA 0.991 55.668 54.840 -0.271 0.000 0.744 837 L CB -0.146 41.763 42.059 -0.249 0.000 0.895 837 L HN 0.241 nan 8.230 nan 0.000 0.433 838 L N 0.050 121.074 121.223 -0.333 0.000 2.700 838 L HA -0.036 4.328 4.340 0.040 0.000 0.240 838 L C 1.254 177.904 176.870 -0.366 0.000 1.162 838 L CA 0.631 55.225 54.840 -0.409 0.000 0.874 838 L CB -0.962 40.733 42.059 -0.608 0.000 1.001 838 L HN 0.599 nan 8.230 nan 0.000 0.447 839 G N -0.861 107.732 108.800 -0.345 0.000 2.147 839 G HA2 -0.345 3.639 3.960 0.040 0.000 0.244 839 G HA3 -0.345 3.639 3.960 0.040 0.000 0.244 839 G C 1.113 175.905 174.900 -0.179 0.000 1.005 839 G CA 0.473 45.372 45.100 -0.335 0.000 0.713 839 G HN 0.446 nan 8.290 nan 0.000 0.515 840 A N -0.112 122.580 122.820 -0.212 0.000 1.903 840 A HA -0.132 4.212 4.320 0.040 0.000 0.219 840 A C 2.204 179.702 177.584 -0.143 0.000 1.191 840 A CA 2.324 54.246 52.037 -0.191 0.000 0.638 840 A CB -0.328 18.422 19.000 -0.416 0.000 0.823 840 A HN 0.517 nan 8.150 nan 0.000 0.451 841 E N -0.057 120.017 120.200 -0.211 0.000 2.031 841 E HA -0.071 4.303 4.350 0.040 0.000 0.193 841 E C 1.282 177.862 176.600 -0.033 0.000 0.994 841 E CA 1.019 57.353 56.400 -0.109 0.000 0.800 841 E CB -1.135 28.485 29.700 -0.133 0.000 0.752 841 E HN 0.759 nan 8.360 nan 0.000 0.447 842 E N 1.812 121.975 120.200 -0.060 0.000 3.250 842 E HA -0.059 4.315 4.350 0.040 0.000 0.244 842 E C 1.027 177.653 176.600 0.044 0.000 0.931 842 E CA 1.057 57.446 56.400 -0.018 0.000 0.954 842 E CB -0.961 28.703 29.700 -0.060 0.000 0.894 842 E HN 0.367 nan 8.360 nan 0.000 0.560 843 K N 1.875 122.293 120.400 0.031 0.000 1.963 843 K HA 0.026 4.370 4.320 0.040 0.000 0.216 843 K C 2.559 179.168 176.600 0.016 0.000 1.045 843 K CA 2.301 58.603 56.287 0.026 0.000 0.954 843 K CB -1.433 31.079 32.500 0.021 0.000 0.732 843 K HN 1.235 nan 8.250 nan 0.000 0.442 844 E N -0.227 119.997 120.200 0.041 0.000 2.401 844 E HA -0.032 4.342 4.350 0.040 0.000 0.199 844 E C 0.818 177.466 176.600 0.080 0.000 1.023 844 E CA 0.723 57.157 56.400 0.056 0.000 0.859 844 E CB -0.921 28.826 29.700 0.078 0.000 0.780 844 E HN 0.591 nan 8.360 nan 0.000 0.523 845 Y N 1.468 121.737 120.300 -0.052 0.000 2.632 845 Y HA 0.170 4.744 4.550 0.040 0.000 0.329 845 Y C 0.233 176.075 175.900 -0.096 0.000 1.174 845 Y CA -0.054 58.023 58.100 -0.037 0.000 1.469 845 Y CB 0.312 38.744 38.460 -0.047 0.000 1.242 845 Y HN 0.236 nan 8.280 nan 0.000 0.540 846 H N 6.152 124.875 119.070 -0.579 0.000 2.418 846 H HA 0.436 5.016 4.556 0.040 0.000 0.238 846 H C 0.224 175.170 175.328 -0.637 0.000 1.403 846 H CA -0.137 55.646 56.048 -0.443 0.000 1.419 846 H CB 0.311 29.945 29.762 -0.213 0.000 1.463 846 H HN 0.892 nan 8.280 nan 0.000 0.515 852 V N -0.157 119.858 119.914 0.169 0.000 2.777 852 V HA 0.608 4.752 4.120 0.040 0.000 0.306 852 V C -2.607 173.569 176.094 0.138 0.000 1.112 852 V CA -1.672 60.719 62.300 0.151 0.000 0.917 852 V CB 1.521 33.425 31.823 0.134 0.000 1.018 852 V HN 0.742 nan 8.190 nan 0.000 0.426 853 P HA 0.154 nan 4.420 nan 0.000 0.245 853 P C 1.090 178.551 177.300 0.268 0.000 1.670 853 P CA -0.020 63.183 63.100 0.172 0.000 1.146 853 P CB 0.257 31.983 31.700 0.043 0.000 1.954 854 I N 1.853 122.548 120.570 0.208 0.000 2.163 854 I HA -0.222 3.972 4.170 0.040 0.000 0.243 854 I C 1.911 178.114 176.117 0.143 0.000 1.085 854 I CA 1.580 62.950 61.300 0.117 0.000 1.347 854 I CB -0.914 37.114 38.000 0.047 0.000 1.044 854 I HN 0.266 nan 8.210 nan 0.000 0.408 855 K N -1.013 119.559 120.400 0.288 0.000 2.574 855 K HA -0.142 4.202 4.320 0.040 0.000 0.193 855 K C 1.306 177.967 176.600 0.101 0.000 1.035 855 K CA 0.613 57.001 56.287 0.169 0.000 0.982 855 K CB 0.008 32.549 32.500 0.070 0.000 0.795 855 K HN 0.487 nan 8.250 nan 0.000 0.491 856 W N -0.040 121.336 121.300 0.127 0.000 2.714 856 W HA 0.272 4.957 4.660 0.041 0.000 0.353 856 W C -0.029 176.556 176.519 0.108 0.000 0.999 856 W CA -0.529 56.934 57.345 0.196 0.000 1.629 856 W CB 0.415 29.988 29.460 0.189 0.000 1.106 856 W HN -0.037 nan 8.180 nan 0.000 0.545 857 M N 0.584 120.238 119.600 0.090 0.000 2.314 857 M HA 0.462 4.966 4.480 0.040 0.000 0.342 857 M C 0.569 176.323 176.300 -0.911 0.000 1.171 857 M CA -0.214 54.942 55.300 -0.240 0.000 1.098 857 M CB 1.465 33.960 32.600 -0.176 0.000 1.559 857 M HN -0.236 nan 8.290 nan 0.000 0.459 858 A N 1.813 124.034 122.820 -0.999 0.000 2.351 858 A HA 0.238 4.582 4.320 0.040 0.000 0.257 858 A C 0.829 177.811 177.584 -1.003 0.000 1.087 858 A CA -0.533 50.586 52.037 -1.530 0.000 0.798 858 A CB 0.270 18.935 19.000 -0.558 0.000 1.033 858 A HN 0.984 nan 8.150 nan 0.000 0.488 859 L N 0.951 121.585 121.223 -0.982 0.000 2.051 859 L HA -0.229 4.135 4.340 0.040 0.000 0.214 859 L C 2.605 179.218 176.870 -0.429 0.000 1.076 859 L CA 2.838 57.367 54.840 -0.518 0.000 0.758 859 L CB -0.533 41.356 42.059 -0.284 0.000 0.890 859 L HN 0.901 nan 8.230 nan 0.000 0.433 860 E N -1.689 118.294 120.200 -0.362 0.000 2.204 860 E HA -0.138 4.236 4.350 0.040 0.000 0.194 860 E C 1.858 178.253 176.600 -0.341 0.000 0.989 860 E CA 1.353 57.567 56.400 -0.309 0.000 0.824 860 E CB -0.457 29.166 29.700 -0.128 0.000 0.756 860 E HN 0.556 nan 8.360 nan 0.000 0.477 861 S N 1.210 116.654 115.700 -0.426 0.000 2.362 861 S HA 0.055 4.549 4.470 0.040 0.000 0.221 861 S C 2.169 176.541 174.600 -0.379 0.000 1.032 861 S CA 0.778 58.656 58.200 -0.538 0.000 0.973 861 S CB -0.203 62.583 63.200 -0.690 0.000 0.849 861 S HN 0.213 nan 8.310 nan 0.000 0.465 862 I N 1.672 122.031 120.570 -0.352 0.000 2.142 862 I HA -0.169 4.025 4.170 0.040 0.000 0.240 862 I C 2.104 178.083 176.117 -0.229 0.000 1.078 862 I CA 1.195 62.344 61.300 -0.252 0.000 1.343 862 I CB -0.436 37.405 38.000 -0.265 0.000 1.046 862 I HN 0.211 nan 8.210 nan 0.000 0.405 863 L N -0.231 120.790 121.223 -0.336 0.000 2.072 863 L HA -0.162 4.202 4.340 0.040 0.000 0.205 863 L C 1.905 178.604 176.870 -0.284 0.000 1.079 863 L CA 1.241 55.842 54.840 -0.398 0.000 0.752 863 L CB -0.575 41.064 42.059 -0.700 0.000 0.906 863 L HN 0.425 nan 8.230 nan 0.000 0.436 864 H N -1.191 117.822 119.070 -0.096 0.000 2.923 864 H HA 0.268 4.848 4.556 0.040 0.000 0.268 864 H C 0.017 175.311 175.328 -0.057 0.000 1.148 864 H CA -0.396 55.613 56.048 -0.065 0.000 1.146 864 H CB 0.572 30.302 29.762 -0.053 0.000 1.607 864 H HN 0.054 nan 8.280 nan 0.000 0.566 865 R N 0.691 121.180 120.500 -0.017 0.000 3.333 865 R HA -0.132 4.232 4.340 0.040 0.000 0.256 865 R C -0.612 175.727 176.300 0.064 0.000 1.010 865 R CA 0.299 56.410 56.100 0.019 0.000 0.680 865 R CB -2.680 27.689 30.300 0.116 0.000 1.102 865 R HN 0.405 nan 8.270 nan 0.000 0.440 866 I N 1.162 121.678 120.570 -0.089 0.000 2.339 866 I HA 0.289 4.483 4.170 0.040 0.000 0.290 866 I C -0.041 175.991 176.117 -0.140 0.000 0.994 866 I CA -0.721 60.576 61.300 -0.004 0.000 1.191 866 I CB 1.029 39.040 38.000 0.019 0.000 1.343 866 I HN -0.076 nan 8.210 nan 0.000 0.458 867 Y N 4.210 124.512 120.300 0.003 0.000 2.350 867 Y HA 0.594 5.168 4.550 0.040 0.000 0.338 867 Y C 0.509 176.399 175.900 -0.017 0.000 0.961 867 Y CA -0.629 57.473 58.100 0.003 0.000 1.100 867 Y CB 2.180 40.640 38.460 -0.001 0.000 1.179 867 Y HN 0.606 nan 8.280 nan 0.000 0.454 868 T N -2.956 111.669 114.554 0.118 0.000 2.754 868 T HA 0.278 4.652 4.350 0.040 0.000 0.296 868 T C 0.467 175.173 174.700 0.010 0.000 1.205 868 T CA -0.726 61.376 62.100 0.003 0.000 1.009 868 T CB 1.166 70.060 68.868 0.043 0.000 1.368 868 T HN 0.637 nan 8.240 nan 0.000 0.509 869 H N 0.274 119.442 119.070 0.163 0.000 2.353 869 H HA -0.030 4.549 4.556 0.039 0.000 0.300 869 H C 1.949 177.344 175.328 0.112 0.000 1.090 869 H CA 1.729 57.888 56.048 0.185 0.000 1.327 869 H CB 0.011 29.854 29.762 0.135 0.000 1.383 869 H HN 0.489 nan 8.280 nan 0.000 0.508 870 Q N 0.621 120.520 119.800 0.164 0.000 2.488 870 Q HA -0.046 4.318 4.340 0.040 0.000 0.211 870 Q C 2.146 178.244 176.000 0.163 0.000 0.967 870 Q CA 0.876 56.734 55.803 0.092 0.000 0.926 870 Q CB -0.082 28.702 28.738 0.077 0.000 0.992 870 Q HN 0.523 nan 8.270 nan 0.000 0.506 871 S N -1.021 114.789 115.700 0.182 0.000 2.503 871 S HA 0.005 4.499 4.470 0.040 0.000 0.215 871 S C 1.212 176.000 174.600 0.312 0.000 1.003 871 S CA 0.134 58.450 58.200 0.194 0.000 0.910 871 S CB 0.282 63.516 63.200 0.055 0.000 0.790 871 S HN 0.014 nan 8.310 nan 0.000 0.514 872 D N 1.878 122.495 120.400 0.361 0.000 2.162 872 D HA 0.052 4.716 4.640 0.040 0.000 0.203 872 D C 2.026 178.705 176.300 0.632 0.000 0.967 872 D CA 0.648 54.952 54.000 0.506 0.000 0.840 872 D CB -0.269 40.895 40.800 0.607 0.000 0.972 872 D HN 0.271 nan 8.370 nan 0.000 0.482 873 V N 0.871 121.035 119.914 0.417 0.000 2.332 873 V HA -0.224 3.920 4.120 0.040 0.000 0.248 873 V C 2.202 178.593 176.094 0.494 0.000 1.055 873 V CA 1.350 63.822 62.300 0.287 0.000 1.038 873 V CB -0.461 31.279 31.823 -0.137 0.000 0.651 873 V HN 0.395 nan 8.190 nan 0.000 0.450 874 W N 1.293 122.775 121.300 0.305 0.000 2.332 874 W HA -0.228 4.455 4.660 0.039 0.000 0.321 874 W C 2.666 179.470 176.519 0.475 0.000 1.219 874 W CA 2.340 59.927 57.345 0.404 0.000 1.277 874 W CB -0.818 28.822 29.460 0.300 0.000 1.161 874 W HN 0.340 nan 8.180 nan 0.000 0.476 875 S N -0.150 116.029 115.700 0.798 0.000 2.387 875 S HA -0.298 4.196 4.470 0.040 0.000 0.230 875 S C 1.518 176.488 174.600 0.617 0.000 1.035 875 S CA 1.848 60.464 58.200 0.693 0.000 1.014 875 S CB -1.152 62.365 63.200 0.529 0.000 0.836 875 S HN 0.442 nan 8.310 nan 0.000 0.466 876 Y N 2.370 122.952 120.300 0.471 0.000 2.181 876 Y HA -0.044 4.529 4.550 0.038 0.000 0.288 876 Y C 2.399 178.491 175.900 0.319 0.000 1.146 876 Y CA 1.233 59.559 58.100 0.376 0.000 1.164 876 Y CB -0.992 37.766 38.460 0.497 0.000 0.982 876 Y HN 0.202 nan 8.280 nan 0.000 0.515 877 G N -0.491 108.492 108.800 0.306 0.000 2.422 877 G HA2 -0.234 3.750 3.960 0.040 0.000 0.218 877 G HA3 -0.234 3.750 3.960 0.040 0.000 0.218 877 G C 1.673 176.799 174.900 0.376 0.000 1.146 877 G CA 1.380 46.505 45.100 0.041 0.000 0.769 877 G HN 0.373 nan 8.290 nan 0.000 0.547 878 V N 0.982 121.261 119.914 0.608 0.000 2.358 878 V HA -0.165 3.979 4.120 0.040 0.000 0.246 878 V C 3.140 179.464 176.094 0.383 0.000 1.047 878 V CA 2.276 64.842 62.300 0.444 0.000 1.035 878 V CB -0.894 31.017 31.823 0.145 0.000 0.658 878 V HN 0.385 nan 8.190 nan 0.000 0.452 879 T N 0.258 115.017 114.554 0.341 0.000 2.684 879 T HA -0.180 4.194 4.350 0.040 0.000 0.267 879 T C 1.969 176.717 174.700 0.080 0.000 1.036 879 T CA 1.753 63.999 62.100 0.243 0.000 1.148 879 T CB -0.308 68.641 68.868 0.136 0.000 0.863 879 T HN 0.300 nan 8.240 nan 0.000 0.436 880 V N -0.054 119.800 119.914 -0.100 0.000 2.332 880 V HA -0.182 3.962 4.120 0.040 0.000 0.248 880 V C 2.020 178.139 176.094 0.041 0.000 1.055 880 V CA 1.579 63.792 62.300 -0.145 0.000 1.038 880 V CB -0.785 30.872 31.823 -0.276 0.000 0.651 880 V HN 0.605 nan 8.190 nan 0.000 0.450 881 W N 1.297 122.606 121.300 0.015 0.000 2.317 881 W HA -0.217 4.466 4.660 0.040 0.000 0.318 881 W C 2.470 179.001 176.519 0.020 0.000 1.227 881 W CA 2.249 59.639 57.345 0.076 0.000 1.269 881 W CB -0.217 29.360 29.460 0.195 0.000 1.155 881 W HN 0.289 nan 8.180 nan 0.000 0.484 882 E N -0.176 120.138 120.200 0.191 0.000 2.130 882 E HA -0.266 4.108 4.350 0.040 0.000 0.196 882 E C 2.162 178.681 176.600 -0.134 0.000 0.998 882 E CA 1.745 58.161 56.400 0.026 0.000 0.806 882 E CB -0.642 29.197 29.700 0.231 0.000 0.738 882 E HN 0.389 nan 8.360 nan 0.000 0.459 883 L N 0.053 121.217 121.223 -0.097 0.000 2.156 883 L HA -0.087 4.277 4.340 0.040 0.000 0.208 883 L C 2.262 178.928 176.870 -0.340 0.000 1.095 883 L CA 0.423 55.185 54.840 -0.130 0.000 0.770 883 L CB -0.178 41.876 42.059 -0.009 0.000 0.914 883 L HN 0.210 nan 8.230 nan 0.000 0.439 884 M N -0.672 118.714 119.600 -0.358 0.000 2.562 884 M HA -0.018 4.486 4.480 0.040 0.000 0.257 884 M C 1.863 177.805 176.300 -0.597 0.000 1.099 884 M CA 1.131 56.168 55.300 -0.438 0.000 1.099 884 M CB -1.154 31.307 32.600 -0.232 0.000 1.427 884 M HN 0.311 nan 8.290 nan 0.000 0.489 885 T N -4.425 109.757 114.554 -0.621 0.000 3.129 885 T HA 0.220 4.594 4.350 0.040 0.000 0.267 885 T C 0.320 174.930 174.700 -0.150 0.000 1.018 885 T CA -0.463 61.364 62.100 -0.454 0.000 0.903 885 T CB -0.526 67.874 68.868 -0.780 0.000 1.067 885 T HN 0.183 nan 8.240 nan 0.000 0.549 886 F N 1.569 121.455 119.950 -0.107 0.000 3.091 886 F HA -0.061 4.489 4.527 0.039 0.000 0.288 886 F C 1.404 177.183 175.800 -0.034 0.000 0.907 886 F CA 0.894 58.876 58.000 -0.030 0.000 1.028 886 F CB -2.131 36.857 39.000 -0.020 0.000 1.022 886 F HN 0.665 nan 8.300 nan 0.000 0.665 887 G N -0.921 107.898 108.800 0.032 0.000 2.134 887 G HA2 -0.147 3.837 3.960 0.040 0.000 0.209 887 G HA3 -0.147 3.837 3.960 0.040 0.000 0.209 887 G C 0.229 175.158 174.900 0.048 0.000 0.993 887 G CA -0.111 45.025 45.100 0.060 0.000 0.669 887 G HN 0.630 nan 8.290 nan 0.000 0.519 888 S N 0.744 116.413 115.700 -0.051 0.000 2.572 888 S HA 0.382 4.876 4.470 0.040 0.000 0.279 888 S C 0.700 175.396 174.600 0.160 0.000 1.341 888 S CA 0.002 58.195 58.200 -0.012 0.000 1.043 888 S CB 0.803 63.882 63.200 -0.202 0.000 0.887 888 S HN 0.441 nan 8.310 nan 0.000 0.516 889 K N 3.520 124.043 120.400 0.205 0.000 2.276 889 K HA 0.281 4.625 4.320 0.040 0.000 0.283 889 K C -2.439 174.297 176.600 0.226 0.000 1.044 889 K CA -1.668 54.754 56.287 0.226 0.000 0.944 889 K CB 0.264 32.866 32.500 0.171 0.000 1.012 889 K HN 0.389 nan 8.250 nan 0.000 0.472 890 P HA 0.011 nan 4.420 nan 0.000 0.281 890 P C -0.986 176.080 177.300 -0.390 0.000 1.252 890 P CA -0.100 62.684 63.100 -0.526 0.000 0.778 890 P CB 0.165 31.312 31.700 -0.921 0.000 0.895 891 Y N -0.644 119.496 120.300 -0.266 0.000 3.125 891 Y HA -0.229 4.345 4.550 0.040 0.000 0.200 891 Y C 0.758 176.619 175.900 -0.065 0.000 1.373 891 Y CA 0.054 58.051 58.100 -0.172 0.000 1.180 891 Y CB -2.452 35.887 38.460 -0.203 0.000 1.381 891 Y HN 0.419 nan 8.280 nan 0.000 0.501 892 D N 0.826 121.269 120.400 0.073 0.000 2.533 892 D HA 0.200 4.864 4.640 0.040 0.000 0.236 892 D C 1.382 177.726 176.300 0.074 0.000 1.137 892 D CA 2.394 56.443 54.000 0.083 0.000 0.867 892 D CB 0.905 41.754 40.800 0.083 0.000 1.170 892 D HN 0.709 nan 8.370 nan 0.000 0.474 893 G N 3.743 112.583 108.800 0.066 0.000 2.550 893 G HA2 -0.328 3.656 3.960 0.040 0.000 0.233 893 G HA3 -0.328 3.656 3.960 0.040 0.000 0.233 893 G C 0.828 175.752 174.900 0.041 0.000 1.170 893 G CA 0.208 45.338 45.100 0.049 0.000 0.693 893 G HN 0.615 nan 8.290 nan 0.000 0.512 894 I N 4.025 124.624 120.570 0.048 0.000 2.752 894 I HA 0.139 4.333 4.170 0.040 0.000 0.286 894 I C -1.582 174.536 176.117 0.002 0.000 1.180 894 I CA -1.198 60.112 61.300 0.017 0.000 1.404 894 I CB 0.545 38.551 38.000 0.010 0.000 1.389 894 I HN 0.054 nan 8.210 nan 0.000 0.549 895 P HA -0.024 nan 4.420 nan 0.000 0.267 895 P C 0.427 177.707 177.300 -0.034 0.000 1.200 895 P CA 0.010 63.103 63.100 -0.011 0.000 0.772 895 P CB 0.839 32.530 31.700 -0.015 0.000 0.855 896 A N 2.678 125.490 122.820 -0.014 0.000 1.917 896 A HA -0.225 4.119 4.320 0.040 0.000 0.219 896 A C 2.144 179.693 177.584 -0.058 0.000 1.182 896 A CA 2.477 54.499 52.037 -0.025 0.000 0.633 896 A CB -1.845 17.162 19.000 0.012 0.000 0.819 896 A HN 0.628 nan 8.150 nan 0.000 0.448 897 S N -0.227 115.447 115.700 -0.043 0.000 2.440 897 S HA -0.183 4.311 4.470 0.040 0.000 0.238 897 S C 1.525 176.082 174.600 -0.071 0.000 1.010 897 S CA 1.448 59.619 58.200 -0.049 0.000 0.972 897 S CB -0.412 62.769 63.200 -0.031 0.000 0.774 897 S HN 0.704 nan 8.310 nan 0.000 0.501 898 E N 0.515 120.664 120.200 -0.084 0.000 2.230 898 E HA 0.072 4.446 4.350 0.040 0.000 0.192 898 E C 1.733 178.240 176.600 -0.156 0.000 0.987 898 E CA 0.238 56.577 56.400 -0.101 0.000 0.841 898 E CB -0.117 29.531 29.700 -0.086 0.000 0.783 898 E HN 0.411 nan 8.360 nan 0.000 0.481 899 I N 1.916 122.358 120.570 -0.212 0.000 2.185 899 I HA -0.334 3.860 4.170 0.040 0.000 0.246 899 I C 2.735 178.695 176.117 -0.263 0.000 1.088 899 I CA 1.726 62.829 61.300 -0.330 0.000 1.347 899 I CB -1.579 36.203 38.000 -0.362 0.000 1.041 899 I HN 0.110 nan 8.210 nan 0.000 0.415 900 S N -0.010 115.574 115.700 -0.192 0.000 2.348 900 S HA -0.155 4.339 4.470 0.040 0.000 0.221 900 S C 2.195 176.718 174.600 -0.129 0.000 1.033 900 S CA 1.586 59.687 58.200 -0.167 0.000 1.010 900 S CB -0.782 62.333 63.200 -0.142 0.000 0.891 900 S HN 0.360 nan 8.310 nan 0.000 0.442 901 S N 1.612 117.247 115.700 -0.108 0.000 2.383 901 S HA 0.110 4.604 4.470 0.040 0.000 0.229 901 S C 1.757 176.310 174.600 -0.078 0.000 1.030 901 S CA 1.297 59.449 58.200 -0.079 0.000 1.002 901 S CB -0.542 62.620 63.200 -0.064 0.000 0.829 901 S HN 0.495 nan 8.310 nan 0.000 0.467 902 I N 0.536 121.039 120.570 -0.111 0.000 2.439 902 I HA -0.136 4.058 4.170 0.040 0.000 0.251 902 I C 1.803 177.869 176.117 -0.085 0.000 1.139 902 I CA 0.640 61.877 61.300 -0.106 0.000 1.438 902 I CB -0.042 37.861 38.000 -0.162 0.000 1.085 902 I HN 0.238 nan 8.210 nan 0.000 0.427 903 L N 0.407 121.570 121.223 -0.100 0.000 2.056 903 L HA -0.178 4.186 4.340 0.040 0.000 0.207 903 L C 2.286 179.164 176.870 0.014 0.000 1.078 903 L CA 1.815 56.641 54.840 -0.024 0.000 0.749 903 L CB -0.687 41.361 42.059 -0.018 0.000 0.901 903 L HN 0.178 nan 8.230 nan 0.000 0.433 904 E N -0.655 119.536 120.200 -0.015 0.000 2.208 904 E HA -0.166 4.208 4.350 0.040 0.000 0.193 904 E C 2.121 178.724 176.600 0.005 0.000 0.988 904 E CA 1.042 57.442 56.400 0.000 0.000 0.828 904 E CB -0.054 29.635 29.700 -0.017 0.000 0.763 904 E HN 0.496 nan 8.360 nan 0.000 0.478 905 K N 0.443 120.839 120.400 -0.007 0.000 2.504 905 K HA 0.054 4.398 4.320 0.040 0.000 0.195 905 K C 1.433 178.040 176.600 0.012 0.000 1.036 905 K CA 0.987 57.273 56.287 -0.002 0.000 0.984 905 K CB -0.595 31.897 32.500 -0.012 0.000 0.788 905 K HN 0.322 nan 8.250 nan 0.000 0.488 906 G N 0.265 109.078 108.800 0.021 0.000 2.144 906 G HA2 -0.158 3.826 3.960 0.040 0.000 0.218 906 G HA3 -0.158 3.826 3.960 0.040 0.000 0.218 906 G C -0.211 174.714 174.900 0.042 0.000 0.988 906 G CA 0.097 45.219 45.100 0.038 0.000 0.659 906 G HN 0.497 nan 8.290 nan 0.000 0.522 907 E N 0.388 120.603 120.200 0.025 0.000 2.349 907 E HA 0.708 5.082 4.350 0.040 0.000 0.265 907 E C 0.674 177.296 176.600 0.037 0.000 1.064 907 E CA -0.061 56.356 56.400 0.029 0.000 0.886 907 E CB 1.056 30.761 29.700 0.007 0.000 1.036 907 E HN 0.347 nan 8.360 nan 0.000 0.413 908 R N 0.658 121.184 120.500 0.044 0.000 2.710 908 R HA 0.392 4.756 4.340 0.040 0.000 0.270 908 R C -0.389 175.841 176.300 -0.117 0.000 1.021 908 R CA -0.914 55.167 56.100 -0.032 0.000 0.889 908 R CB 0.822 31.186 30.300 0.107 0.000 1.243 908 R HN 0.401 nan 8.270 nan 0.000 0.464 909 L N 3.935 124.846 121.223 -0.522 0.000 2.525 909 L HA 0.139 4.503 4.340 0.040 0.000 0.278 909 L C -1.493 175.340 176.870 -0.061 0.000 1.218 909 L CA -1.042 53.364 54.840 -0.724 0.000 0.878 909 L CB 0.015 41.055 42.059 -1.699 0.000 1.127 909 L HN 0.245 nan 8.230 nan 0.000 0.492 910 P HA -0.035 nan 4.420 nan 0.000 0.272 910 P C -0.971 176.462 177.300 0.221 0.000 1.230 910 P CA -0.560 62.615 63.100 0.126 0.000 0.788 910 P CB 0.654 32.416 31.700 0.103 0.000 0.949 911 Q N 2.358 121.988 119.800 -0.283 0.000 2.247 911 Q HA 0.086 4.450 4.340 0.040 0.000 0.288 911 Q C -1.956 174.055 176.000 0.018 0.000 1.079 911 Q CA -1.276 54.293 55.803 -0.390 0.000 0.932 911 Q CB -0.316 28.039 28.738 -0.638 0.000 1.133 911 Q HN 0.285 nan 8.270 nan 0.000 0.377 912 P HA 0.027 nan 4.420 nan 0.000 0.268 912 P C -2.257 175.055 177.300 0.019 0.000 1.205 912 P CA -0.987 62.124 63.100 0.018 0.000 0.771 912 P CB 0.569 32.224 31.700 -0.075 0.000 0.858 913 P HA -0.190 nan 4.420 nan 0.000 0.216 913 P C 1.254 178.582 177.300 0.048 0.000 1.157 913 P CA 1.344 64.463 63.100 0.032 0.000 0.880 913 P CB -0.419 31.307 31.700 0.043 0.000 0.791 914 I N -4.358 116.253 120.570 0.068 0.000 3.444 914 I HA 0.046 4.240 4.170 0.040 0.000 0.287 914 I C -0.118 176.042 176.117 0.072 0.000 1.302 914 I CA 0.309 61.659 61.300 0.084 0.000 1.368 914 I CB -0.765 37.316 38.000 0.136 0.000 1.048 914 I HN -0.193 nan 8.210 nan 0.000 0.487 915 C N 2.992 122.332 119.300 0.068 0.000 2.285 915 C HA 0.415 4.898 4.460 0.040 0.000 0.335 915 C C 1.209 176.260 174.990 0.101 0.000 1.267 915 C CA -0.452 58.625 59.018 0.099 0.000 1.762 915 C CB 0.244 28.066 27.740 0.137 0.000 2.365 915 C HN 0.573 nan 8.230 nan 0.000 0.527 916 T N 0.863 115.484 114.554 0.112 0.000 2.918 916 T HA 0.170 4.544 4.350 0.040 0.000 0.302 916 T C 1.211 175.986 174.700 0.125 0.000 1.045 916 T CA -0.492 61.664 62.100 0.094 0.000 1.114 916 T CB 0.517 69.436 68.868 0.084 0.000 0.965 916 T HN 0.442 nan 8.240 nan 0.000 0.540 917 I N 1.668 122.299 120.570 0.101 0.000 2.300 917 I HA -0.194 4.000 4.170 0.040 0.000 0.252 917 I C 1.547 177.741 176.117 0.129 0.000 1.119 917 I CA 1.561 62.939 61.300 0.129 0.000 1.384 917 I CB -0.702 37.349 38.000 0.086 0.000 1.062 917 I HN 0.781 nan 8.210 nan 0.000 0.426 918 D N -0.870 119.597 120.400 0.112 0.000 2.144 918 D HA -0.157 4.507 4.640 0.040 0.000 0.199 918 D C 2.257 178.583 176.300 0.043 0.000 0.984 918 D CA 1.566 55.623 54.000 0.095 0.000 0.834 918 D CB -0.160 40.761 40.800 0.201 0.000 0.955 918 D HN 0.275 nan 8.370 nan 0.000 0.465 919 V N 0.046 120.016 119.914 0.094 0.000 2.407 919 V HA -0.206 3.938 4.120 0.040 0.000 0.245 919 V C 1.964 178.086 176.094 0.048 0.000 1.041 919 V CA 1.048 63.380 62.300 0.052 0.000 1.040 919 V CB -0.730 31.177 31.823 0.141 0.000 0.671 919 V HN 0.192 nan 8.190 nan 0.000 0.455 920 Y N 0.510 120.817 120.300 0.012 0.000 2.165 920 Y HA -0.252 4.322 4.550 0.040 0.000 0.286 920 Y C 2.525 178.382 175.900 -0.072 0.000 1.155 920 Y CA 1.628 59.727 58.100 -0.001 0.000 1.164 920 Y CB -0.226 38.257 38.460 0.039 0.000 0.978 920 Y HN 0.092 nan 8.280 nan 0.000 0.513 921 M N -0.000 119.495 119.600 -0.174 0.000 2.108 921 M HA -0.228 4.276 4.480 0.040 0.000 0.261 921 M C 2.291 178.372 176.300 -0.365 0.000 1.066 921 M CA 1.543 56.681 55.300 -0.269 0.000 1.107 921 M CB -1.379 31.163 32.600 -0.097 0.000 1.356 921 M HN 0.364 nan 8.290 nan 0.000 0.406 922 I N -0.190 120.203 120.570 -0.295 0.000 2.194 922 I HA -0.361 3.833 4.170 0.040 0.000 0.246 922 I C 2.434 178.307 176.117 -0.407 0.000 1.093 922 I CA 1.324 62.452 61.300 -0.286 0.000 1.355 922 I CB -0.435 37.410 38.000 -0.257 0.000 1.046 922 I HN 0.297 nan 8.210 nan 0.000 0.413 923 M N -0.190 119.072 119.600 -0.563 0.000 2.132 923 M HA -0.185 4.319 4.480 0.040 0.000 0.263 923 M C 2.427 177.819 176.300 -1.515 0.000 1.065 923 M CA 1.527 56.228 55.300 -0.999 0.000 1.122 923 M CB -0.517 31.506 32.600 -0.961 0.000 1.365 923 M HN 0.046 nan 8.290 nan 0.000 0.411 924 R N 1.088 120.890 120.500 -1.164 0.000 2.193 924 R HA -0.077 4.287 4.340 0.040 0.000 0.229 924 R C 1.690 177.705 176.300 -0.476 0.000 1.110 924 R CA 1.545 57.200 56.100 -0.742 0.000 0.988 924 R CB -0.309 29.673 30.300 -0.530 0.000 0.871 924 R HN 0.247 nan 8.270 nan 0.000 0.458 925 K N -1.410 118.713 120.400 -0.462 0.000 2.365 925 K HA 0.035 4.379 4.320 0.040 0.000 0.197 925 K C 1.151 177.580 176.600 -0.285 0.000 1.042 925 K CA 0.768 56.885 56.287 -0.283 0.000 0.987 925 K CB 0.116 32.486 32.500 -0.216 0.000 0.779 925 K HN 0.202 nan 8.250 nan 0.000 0.484 926 C N 0.101 119.115 119.300 -0.477 0.000 2.539 926 C HA 0.067 4.551 4.460 0.040 0.000 0.268 926 C C 0.559 175.334 174.990 -0.357 0.000 1.395 926 C CA -0.402 58.396 59.018 -0.367 0.000 1.757 926 C CB -0.615 26.877 27.740 -0.413 0.000 1.851 926 C HN 0.539 nan 8.230 nan 0.000 0.545 927 W N 0.701 121.639 121.300 -0.603 0.000 2.817 927 W HA 0.494 5.177 4.660 0.039 0.000 0.433 927 W C 0.048 176.236 176.519 -0.552 0.000 0.838 927 W CA -1.140 55.521 57.345 -1.141 0.000 2.356 927 W CB -1.237 27.574 29.460 -1.081 0.000 1.216 927 W HN 0.246 nan 8.180 nan 0.000 0.793 928 M N 0.644 120.227 119.600 -0.029 0.000 2.277 928 M HA 0.155 4.659 4.480 0.040 0.000 0.350 928 M C 1.499 177.941 176.300 0.235 0.000 1.180 928 M CA -0.503 54.848 55.300 0.085 0.000 1.103 928 M CB 1.919 34.541 32.600 0.038 0.000 1.577 928 M HN -0.232 nan 8.290 nan 0.000 0.459 929 I N 0.215 120.906 120.570 0.202 0.000 2.163 929 I HA -0.197 3.997 4.170 0.040 0.000 0.243 929 I C 1.055 177.264 176.117 0.154 0.000 1.085 929 I CA 1.429 62.848 61.300 0.199 0.000 1.347 929 I CB -0.854 37.219 38.000 0.122 0.000 1.044 929 I HN 0.690 nan 8.210 nan 0.000 0.408 930 D N 1.715 122.182 120.400 0.111 0.000 2.348 930 D HA 0.178 4.842 4.640 0.040 0.000 0.259 930 D C 1.269 177.624 176.300 0.092 0.000 1.296 930 D CA 0.367 54.418 54.000 0.084 0.000 0.931 930 D CB 1.297 42.131 40.800 0.057 0.000 1.067 930 D HN 0.176 nan 8.370 nan 0.000 0.503 931 A N 4.505 127.385 122.820 0.100 0.000 1.903 931 A HA -0.235 4.109 4.320 0.040 0.000 0.219 931 A C 1.657 179.281 177.584 0.067 0.000 1.191 931 A CA 1.474 53.572 52.037 0.102 0.000 0.638 931 A CB -0.114 18.939 19.000 0.088 0.000 0.823 931 A HN 0.572 nan 8.150 nan 0.000 0.451 932 D N -0.886 119.544 120.400 0.049 0.000 2.363 932 D HA -0.005 4.659 4.640 0.040 0.000 0.226 932 D C 1.918 178.226 176.300 0.014 0.000 1.020 932 D CA 1.047 55.065 54.000 0.029 0.000 0.892 932 D CB 0.128 40.944 40.800 0.027 0.000 0.900 932 D HN 0.489 nan 8.370 nan 0.000 0.531 933 S N -0.030 115.682 115.700 0.021 0.000 2.406 933 S HA -0.008 4.486 4.470 0.040 0.000 0.224 933 S C 1.006 175.597 174.600 -0.014 0.000 1.030 933 S CA -0.089 58.114 58.200 0.005 0.000 0.958 933 S CB 0.296 63.505 63.200 0.014 0.000 0.811 933 S HN 0.082 nan 8.310 nan 0.000 0.489 934 R N 2.070 122.566 120.500 -0.006 0.000 2.740 934 R HA 0.134 4.498 4.340 0.040 0.000 0.263 934 R C -2.360 173.897 176.300 -0.073 0.000 0.997 934 R CA -0.841 55.237 56.100 -0.037 0.000 1.108 934 R CB -0.483 29.817 30.300 0.000 0.000 0.969 934 R HN 0.325 nan 8.270 nan 0.000 0.431 935 P HA -0.008 nan 4.420 nan 0.000 0.273 935 P C -0.835 176.360 177.300 -0.175 0.000 1.258 935 P CA 0.237 63.270 63.100 -0.113 0.000 0.802 935 P CB 0.573 32.215 31.700 -0.097 0.000 1.040 936 K N 0.402 120.701 120.400 -0.169 0.000 2.426 936 K HA 0.260 4.604 4.320 0.040 0.000 0.254 936 K C 0.951 177.451 176.600 -0.167 0.000 0.936 936 K CA -0.548 55.604 56.287 -0.225 0.000 0.801 936 K CB 0.825 33.255 32.500 -0.116 0.000 1.139 936 K HN 0.384 nan 8.250 nan 0.000 0.424 937 F N 1.840 121.750 119.950 -0.066 0.000 2.167 937 F HA -0.376 4.177 4.527 0.044 0.000 0.301 937 F C 2.400 178.155 175.800 -0.075 0.000 1.066 937 F CA 1.612 59.539 58.000 -0.121 0.000 1.285 937 F CB -0.264 38.662 39.000 -0.124 0.000 1.032 937 F HN 0.564 nan 8.300 nan 0.000 0.495 938 R N 0.933 121.493 120.500 0.100 0.000 2.066 938 R HA -0.150 4.214 4.340 0.040 0.000 0.232 938 R C 1.683 178.003 176.300 0.034 0.000 1.131 938 R CA 1.840 57.973 56.100 0.055 0.000 0.955 938 R CB -0.985 29.328 30.300 0.022 0.000 0.851 938 R HN 0.320 nan 8.270 nan 0.000 0.432 939 E N 1.432 121.637 120.200 0.008 0.000 2.077 939 E HA -0.135 4.239 4.350 0.040 0.000 0.193 939 E C 2.244 178.850 176.600 0.011 0.000 0.989 939 E CA 1.320 57.714 56.400 -0.009 0.000 0.800 939 E CB -0.250 29.427 29.700 -0.037 0.000 0.746 939 E HN 0.333 nan 8.360 nan 0.000 0.452 940 L N 0.893 122.150 121.223 0.056 0.000 2.079 940 L HA -0.196 4.168 4.340 0.040 0.000 0.210 940 L C 2.507 179.515 176.870 0.230 0.000 1.081 940 L CA 0.951 55.892 54.840 0.169 0.000 0.752 940 L CB -0.434 41.774 42.059 0.248 0.000 0.896 940 L HN 0.152 nan 8.230 nan 0.000 0.433 941 I N -0.190 120.464 120.570 0.139 0.000 2.226 941 I HA -0.310 3.884 4.170 0.040 0.000 0.245 941 I C 2.355 178.523 176.117 0.084 0.000 1.100 941 I CA 1.538 62.905 61.300 0.112 0.000 1.374 941 I CB -0.180 37.855 38.000 0.058 0.000 1.057 941 I HN 0.202 nan 8.210 nan 0.000 0.413 942 I N 0.169 120.763 120.570 0.040 0.000 2.406 942 I HA -0.209 3.985 4.170 0.040 0.000 0.249 942 I C 2.538 178.632 176.117 -0.039 0.000 1.122 942 I CA 0.933 62.233 61.300 0.001 0.000 1.431 942 I CB -0.257 37.734 38.000 -0.014 0.000 1.087 942 I HN 0.162 nan 8.210 nan 0.000 0.424 943 E N 1.252 121.409 120.200 -0.071 0.000 2.106 943 E HA -0.182 4.192 4.350 0.040 0.000 0.192 943 E C 1.868 178.282 176.600 -0.310 0.000 0.984 943 E CA 1.748 58.017 56.400 -0.218 0.000 0.806 943 E CB -0.171 29.349 29.700 -0.300 0.000 0.750 943 E HN 0.378 nan 8.360 nan 0.000 0.458 944 F N -0.333 119.571 119.950 -0.077 0.000 2.416 944 F HA 0.115 4.667 4.527 0.042 0.000 0.296 944 F C 2.486 178.228 175.800 -0.097 0.000 1.099 944 F CA 0.717 58.666 58.000 -0.087 0.000 1.427 944 F CB -0.240 38.754 39.000 -0.010 0.000 1.079 944 F HN -0.064 nan 8.300 nan 0.000 0.536 945 S N -0.178 115.577 115.700 0.091 0.000 2.399 945 S HA -0.200 4.294 4.470 0.040 0.000 0.231 945 S C 2.087 176.675 174.600 -0.021 0.000 1.022 945 S CA 1.116 59.333 58.200 0.028 0.000 0.983 945 S CB -0.185 63.025 63.200 0.017 0.000 0.803 945 S HN 0.317 nan 8.310 nan 0.000 0.480 946 K N 0.944 121.304 120.400 -0.067 0.000 2.001 946 K HA 0.021 4.365 4.320 0.040 0.000 0.208 946 K C 2.081 178.596 176.600 -0.141 0.000 1.048 946 K CA 1.246 57.475 56.287 -0.098 0.000 0.932 946 K CB -0.194 32.226 32.500 -0.135 0.000 0.715 946 K HN 0.257 nan 8.250 nan 0.000 0.437 947 M N 0.446 119.864 119.600 -0.303 0.000 2.213 947 M HA -0.093 4.411 4.480 0.040 0.000 0.263 947 M C 2.023 178.285 176.300 -0.062 0.000 1.062 947 M CA 1.467 56.506 55.300 -0.435 0.000 1.105 947 M CB -0.091 32.101 32.600 -0.680 0.000 1.385 947 M HN 0.263 nan 8.290 nan 0.000 0.417 948 A N 0.158 122.962 122.820 -0.027 0.000 2.248 948 A HA -0.081 4.263 4.320 0.040 0.000 0.210 948 A C 1.921 179.505 177.584 0.000 0.000 1.174 948 A CA 1.066 53.101 52.037 -0.003 0.000 0.750 948 A CB -0.592 18.398 19.000 -0.017 0.000 0.780 948 A HN 0.485 nan 8.150 nan 0.000 0.478 949 R N -1.130 119.381 120.500 0.019 0.000 2.334 949 R HA 0.121 4.485 4.340 0.040 0.000 0.216 949 R C -0.363 175.973 176.300 0.059 0.000 0.905 949 R CA 0.634 56.750 56.100 0.026 0.000 1.064 949 R CB 0.312 30.625 30.300 0.021 0.000 1.046 949 R HN 0.356 nan 8.270 nan 0.000 0.508 950 D N -0.555 119.911 120.400 0.111 0.000 3.888 950 D HA 0.041 4.705 4.640 0.040 0.000 0.271 950 D C -1.953 174.466 176.300 0.199 0.000 1.399 950 D CA -1.002 53.076 54.000 0.130 0.000 0.775 950 D CB 0.714 41.596 40.800 0.138 0.000 1.356 950 D HN -0.158 nan 8.370 nan 0.000 0.753 951 P HA -0.229 nan 4.420 nan 0.000 0.216 951 P C 1.274 178.650 177.300 0.127 0.000 1.150 951 P CA 1.082 64.279 63.100 0.161 0.000 0.843 951 P CB 0.383 32.127 31.700 0.074 0.000 0.787 952 Q N -0.314 119.526 119.800 0.067 0.000 2.234 952 Q HA -0.155 4.209 4.340 0.040 0.000 0.206 952 Q C 2.313 178.306 176.000 -0.010 0.000 0.980 952 Q CA 1.182 57.003 55.803 0.030 0.000 0.869 952 Q CB -0.726 28.019 28.738 0.011 0.000 0.912 952 Q HN 0.439 nan 8.270 nan 0.000 0.436 953 R N -0.576 119.889 120.500 -0.057 0.000 2.127 953 R HA -0.063 4.301 4.340 0.040 0.000 0.217 953 R C 1.056 177.141 176.300 -0.358 0.000 1.074 953 R CA 0.708 56.656 56.100 -0.254 0.000 0.991 953 R CB 0.195 30.240 30.300 -0.426 0.000 0.895 953 R HN 0.217 nan 8.270 nan 0.000 0.450 954 Y N -0.463 119.845 120.300 0.013 0.000 2.481 954 Y HA 0.325 4.899 4.550 0.040 0.000 0.258 954 Y C 0.156 176.076 175.900 0.034 0.000 1.103 954 Y CA -0.084 58.026 58.100 0.018 0.000 1.287 954 Y CB 0.832 39.299 38.460 0.012 0.000 1.108 954 Y HN -0.110 nan 8.280 nan 0.000 0.529 955 L N 0.397 121.715 121.223 0.159 0.000 2.436 955 L HA 0.528 4.892 4.340 0.040 0.000 0.268 955 L C -1.278 175.639 176.870 0.079 0.000 0.974 955 L CA -0.900 54.010 54.840 0.116 0.000 0.826 955 L CB 2.762 44.891 42.059 0.117 0.000 1.291 955 L HN -0.373 nan 8.230 nan 0.000 0.406 956 V N 4.946 124.902 119.914 0.070 0.000 2.266 956 V HA 0.441 4.585 4.120 0.040 0.000 0.271 956 V C 0.066 176.201 176.094 0.069 0.000 1.032 956 V CA -0.128 62.204 62.300 0.053 0.000 0.806 956 V CB 1.132 32.975 31.823 0.034 0.000 1.052 956 V HN 0.487 nan 8.190 nan 0.000 0.449 957 I N 2.833 123.448 120.570 0.076 0.000 2.562 957 I HA 0.551 4.745 4.170 0.040 0.000 0.301 957 I C 0.738 176.883 176.117 0.046 0.000 1.003 957 I CA -0.673 60.679 61.300 0.088 0.000 1.127 957 I CB 1.711 39.790 38.000 0.131 0.000 1.304 957 I HN 0.568 nan 8.210 nan 0.000 0.446 958 Q N 3.875 123.690 119.800 0.025 0.000 2.286 958 Q HA 0.556 4.920 4.340 0.040 0.000 0.265 958 Q C 0.233 176.234 176.000 0.001 0.000 1.080 958 Q CA 0.218 56.024 55.803 0.005 0.000 0.906 958 Q CB 0.308 29.039 28.738 -0.012 0.000 1.227 958 Q HN 1.129 nan 8.270 nan 0.000 0.409 986 V N 0.724 120.635 119.914 -0.005 0.000 4.998 986 V HA -0.159 3.985 4.120 0.040 0.000 0.196 986 V C 1.840 177.933 176.094 -0.001 0.000 0.851 986 V CA 1.770 64.068 62.300 -0.003 0.000 0.749 986 V CB -1.892 29.932 31.823 0.002 0.000 0.418 986 V HN 0.624 nan 8.190 nan 0.000 0.358 987 V N 2.742 122.652 119.914 -0.007 0.000 2.503 987 V HA 0.543 4.687 4.120 0.040 0.000 0.163 987 V C 0.675 176.775 176.094 0.011 0.000 1.062 987 V CA 1.444 63.749 62.300 0.008 0.000 1.362 987 V CB 0.162 31.997 31.823 0.021 0.000 0.864 987 V HN 0.773 nan 8.190 nan 0.000 0.451 988 D N -5.148 115.263 120.400 0.018 0.000 2.712 988 D HA 0.473 5.137 4.640 0.040 0.000 0.231 988 D C 0.250 176.582 176.300 0.054 0.000 1.105 988 D CA 0.237 54.253 54.000 0.026 0.000 0.762 988 D CB 0.789 41.605 40.800 0.027 0.000 2.410 988 D HN 0.811 nan 8.370 nan 0.000 0.467 989 A N 2.679 125.535 122.820 0.060 0.000 2.009 989 A HA -0.259 4.085 4.320 0.040 0.000 0.222 989 A C 1.541 179.197 177.584 0.120 0.000 1.175 989 A CA 2.199 54.300 52.037 0.107 0.000 0.651 989 A CB -0.381 18.680 19.000 0.102 0.000 0.815 989 A HN 0.696 nan 8.150 nan 0.000 0.459 990 D N -0.399 120.050 120.400 0.082 0.000 2.091 990 D HA 0.050 4.714 4.640 0.040 0.000 0.199 990 D C 1.439 177.787 176.300 0.079 0.000 0.980 990 D CA 1.460 55.502 54.000 0.071 0.000 0.831 990 D CB -0.475 40.353 40.800 0.048 0.000 0.987 990 D HN 0.613 nan 8.370 nan 0.000 0.460 991 E N 0.270 120.517 120.200 0.079 0.000 2.148 991 E HA 0.291 4.665 4.350 0.040 0.000 0.308 991 E C -0.576 176.111 176.600 0.144 0.000 1.278 991 E CA -0.169 56.275 56.400 0.074 0.000 1.368 991 E CB -0.898 28.834 29.700 0.054 0.000 1.229 991 E HN 0.364 nan 8.360 nan 0.000 0.494 992 Y N 0.000 120.280 120.300 -0.033 0.000 2.660 992 Y HA 0.000 4.560 4.550 0.016 0.000 0.201 992 Y CA 0.000 58.062 58.100 -0.063 0.000 1.940 992 Y CB 0.000 38.390 38.460 -0.117 0.000 1.050 992 Y HN 0.000 nan 8.280 nan 0.000 0.758