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 2rf9_1_B DATA FIRST_RESID 677 DATA SEQUENCE QALLRILKET EFKKIKVLGS GAFGTVYKGL WIPEXXXXKI PVAIKELRXX DATA SEQUENCE XXXXANKEIL DEAYVMASVD NPHVCRLLGI CLTSTVQLIT QLMPFGCLLD DATA SEQUENCE YVREHKDNIG SQYLLNWCVQ IAKGMNYLED RRLVHRDLAA RNVLVKTPQH DATA SEQUENCE VKITDFGLAK LLGXXXXEYH AXXGKVPIKW MALESILHRI YTHQSDVWSY DATA SEQUENCE GVTVWELMTF GSKPYDGIPA SEISSILEKG ERLPQPPICT IDVYMIMVKC DATA SEQUENCE WMIDADSRPK FRELIIEFSK MARDPQRYLV IQGDE 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 0.000 175.997 176.000 -0.006 0.000 1.003 677 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 677 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 678 A N -2.750 120.066 122.820 -0.007 0.000 2.399 678 A HA 0.682 5.000 4.320 -0.004 0.000 0.218 678 A C 0.833 178.415 177.584 -0.004 0.000 2.864 678 A CA 1.756 53.790 52.037 -0.004 0.000 1.547 678 A CB -0.656 18.343 19.000 -0.003 0.000 0.283 678 A HN 2.218 nan 8.150 nan 0.000 0.542 679 L N -2.794 118.424 121.223 -0.009 0.000 4.451 679 L HA 0.688 5.026 4.340 -0.004 0.000 0.483 679 L C 1.293 178.152 176.870 -0.019 0.000 0.849 679 L CA 0.727 55.561 54.840 -0.010 0.000 2.090 679 L CB -1.592 40.463 42.059 -0.008 0.000 2.430 679 L HN 1.849 nan 8.230 nan 0.000 0.555 680 L N -0.144 121.064 121.223 -0.025 0.000 2.453 680 L HA 0.844 5.182 4.340 -0.004 0.000 0.274 680 L C 1.038 177.884 176.870 -0.039 0.000 1.270 680 L CA 0.863 55.681 54.840 -0.036 0.000 0.822 680 L CB -0.736 41.302 42.059 -0.035 0.000 1.091 680 L HN 2.277 nan 8.230 nan 0.000 0.546 681 R N 2.051 122.518 120.500 -0.055 0.000 2.659 681 R HA 0.619 4.957 4.340 -0.004 0.000 0.290 681 R C -0.943 175.306 176.300 -0.086 0.000 1.253 681 R CA -0.337 55.723 56.100 -0.067 0.000 1.010 681 R CB 0.139 30.391 30.300 -0.080 0.000 1.236 681 R HN 0.953 nan 8.270 nan 0.000 0.413 682 I N 1.615 122.145 120.570 -0.067 0.000 2.713 682 I HA 0.884 5.051 4.170 -0.004 0.000 0.300 682 I C 0.673 176.742 176.117 -0.080 0.000 1.009 682 I CA -0.900 60.363 61.300 -0.062 0.000 1.305 682 I CB 1.381 39.360 38.000 -0.035 0.000 1.430 682 I HN 0.802 nan 8.210 nan 0.000 0.546 683 L N 2.679 123.867 121.223 -0.058 0.000 2.526 683 L HA 0.733 5.071 4.340 -0.004 0.000 0.263 683 L C 0.318 177.185 176.870 -0.005 0.000 0.943 683 L CA -1.208 53.595 54.840 -0.062 0.000 0.859 683 L CB 0.651 42.623 42.059 -0.144 0.000 1.313 683 L HN 0.751 nan 8.230 nan 0.000 0.406 684 K N 0.544 120.905 120.400 -0.065 0.000 2.518 684 K HA 0.200 4.518 4.320 -0.004 0.000 0.276 684 K C 0.792 177.241 176.600 -0.253 0.000 0.974 684 K CA 0.650 56.873 56.287 -0.107 0.000 0.986 684 K CB 0.007 32.438 32.500 -0.114 0.000 0.901 684 K HN 1.188 nan 8.250 nan 0.000 0.497 685 E N 0.788 120.873 120.200 -0.191 0.000 2.520 685 E HA -0.090 4.258 4.350 -0.004 0.000 0.201 685 E C 0.397 176.578 176.600 -0.698 0.000 1.122 685 E CA 1.141 57.365 56.400 -0.293 0.000 0.896 685 E CB -0.137 29.555 29.700 -0.013 0.000 0.891 685 E HN 0.778 nan 8.360 nan 0.000 0.533 686 T N -0.186 113.996 114.554 -0.619 0.000 3.046 686 T HA 0.017 4.365 4.350 -0.004 0.000 0.242 686 T C 0.479 174.872 174.700 -0.511 0.000 1.018 686 T CA -0.053 61.771 62.100 -0.460 0.000 1.131 686 T CB 0.127 68.866 68.868 -0.215 0.000 0.904 686 T HN 0.169 nan 8.240 nan 0.000 0.459 687 E N 2.319 122.252 120.200 -0.446 0.000 2.778 687 E HA 0.293 4.641 4.350 -0.004 0.000 0.318 687 E C -0.819 175.838 176.600 0.096 0.000 1.309 687 E CA -0.053 56.310 56.400 -0.062 0.000 1.419 687 E CB -1.099 28.664 29.700 0.106 0.000 1.150 687 E HN 0.626 nan 8.360 nan 0.000 0.492 688 F N -3.846 116.215 119.950 0.185 0.000 2.845 688 F HA 0.373 4.898 4.527 -0.003 0.000 0.330 688 F C -1.216 174.633 175.800 0.082 0.000 1.130 688 F CA -1.475 56.626 58.000 0.169 0.000 0.914 688 F CB 0.340 39.407 39.000 0.112 0.000 1.331 688 F HN -0.187 nan 8.300 nan 0.000 0.463 689 K N 1.487 122.121 120.400 0.390 0.000 2.292 689 K HA 0.756 5.074 4.320 -0.004 0.000 0.257 689 K C -0.975 175.724 176.600 0.165 0.000 0.940 689 K CA -1.061 55.361 56.287 0.225 0.000 0.811 689 K CB 1.375 33.951 32.500 0.126 0.000 1.120 689 K HN 0.788 nan 8.250 nan 0.000 0.428 690 K N 2.548 123.002 120.400 0.090 0.000 2.292 690 K HA 0.415 4.733 4.320 -0.004 0.000 0.290 690 K C -0.081 176.500 176.600 -0.033 0.000 1.083 690 K CA -0.266 55.993 56.287 -0.047 0.000 0.918 690 K CB -0.099 32.303 32.500 -0.164 0.000 1.089 690 K HN 0.574 nan 8.250 nan 0.000 0.473 691 I N 0.738 121.313 120.570 0.008 0.000 6.440 691 I HA 0.254 4.422 4.170 -0.004 0.000 0.230 691 I C 0.904 177.055 176.117 0.057 0.000 0.774 691 I CA -0.807 60.514 61.300 0.036 0.000 2.122 691 I CB -0.195 37.840 38.000 0.058 0.000 1.362 691 I HN 0.608 nan 8.210 nan 0.000 0.483 692 K N 1.052 121.507 120.400 0.092 0.000 2.090 692 K HA 0.579 4.897 4.320 -0.004 0.000 0.249 692 K C -0.561 176.152 176.600 0.189 0.000 0.995 692 K CA -0.526 55.828 56.287 0.112 0.000 0.914 692 K CB 0.427 32.974 32.500 0.079 0.000 1.057 692 K HN 0.224 nan 8.250 nan 0.000 0.462 693 V N 1.404 121.426 119.914 0.180 0.000 2.446 693 V HA 0.321 4.439 4.120 -0.004 0.000 0.276 693 V C 1.520 177.654 176.094 0.066 0.000 1.030 693 V CA 0.431 62.829 62.300 0.163 0.000 1.033 693 V CB 0.125 32.013 31.823 0.108 0.000 0.993 693 V HN 0.837 nan 8.190 nan 0.000 0.477 694 L N 3.388 124.627 121.223 0.027 0.000 2.700 694 L HA 0.842 5.180 4.340 -0.004 0.000 0.234 694 L C 0.946 177.810 176.870 -0.010 0.000 1.156 694 L CA 0.497 55.348 54.840 0.018 0.000 0.946 694 L CB -0.581 41.502 42.059 0.039 0.000 1.216 694 L HN 1.158 nan 8.230 nan 0.000 0.493 695 G N -0.898 107.867 108.800 -0.059 0.000 2.462 695 G HA2 0.490 4.448 3.960 -0.004 0.000 0.424 695 G HA3 0.490 4.448 3.960 -0.004 0.000 0.424 695 G C -0.423 174.385 174.900 -0.154 0.000 1.573 695 G CA 0.083 45.139 45.100 -0.072 0.000 0.913 695 G HN 1.527 nan 8.290 nan 0.000 0.672 696 S N 1.237 116.826 115.700 -0.184 0.000 2.566 696 S HA 0.817 5.284 4.470 -0.004 0.000 0.324 696 S C 0.823 175.186 174.600 -0.394 0.000 1.081 696 S CA 0.213 58.249 58.200 -0.272 0.000 1.105 696 S CB 1.559 64.637 63.200 -0.202 0.000 0.981 696 S HN 1.870 nan 8.310 nan 0.000 0.464 697 G N 1.450 109.812 108.800 -0.730 0.000 2.563 697 G HA2 0.554 4.512 3.960 -0.004 0.000 0.283 697 G HA3 0.554 4.512 3.960 -0.004 0.000 0.283 697 G C 0.949 175.260 174.900 -0.982 0.000 1.309 697 G CA -0.525 43.855 45.100 -1.199 0.000 1.022 697 G HN 1.083 nan 8.290 nan 0.000 0.501 698 A N -0.862 121.495 122.820 -0.772 0.000 2.067 698 A HA 0.153 4.471 4.320 -0.004 0.000 0.217 698 A C 1.738 179.149 177.584 -0.288 0.000 1.156 698 A CA 1.279 53.102 52.037 -0.356 0.000 0.683 698 A CB -0.492 18.418 19.000 -0.151 0.000 0.808 698 A HN 0.829 nan 8.150 nan 0.000 0.455 699 F N -2.201 117.699 119.950 -0.084 0.000 2.804 699 F HA 0.493 5.017 4.527 -0.005 0.000 0.303 699 F C 1.163 176.943 175.800 -0.034 0.000 1.154 699 F CA 0.003 57.974 58.000 -0.048 0.000 1.401 699 F CB -0.527 38.450 39.000 -0.039 0.000 1.106 699 F HN 0.335 nan 8.300 nan 0.000 0.568 700 G N 0.562 109.130 108.800 -0.387 0.000 1.844 700 G HA2 0.235 4.193 3.960 -0.004 0.000 0.177 700 G HA3 0.235 4.193 3.960 -0.004 0.000 0.177 700 G C -0.202 174.503 174.900 -0.325 0.000 1.010 700 G CA 0.065 45.033 45.100 -0.221 0.000 1.257 700 G HN 0.775 nan 8.290 nan 0.000 0.428 701 T N -3.156 111.250 114.554 -0.248 0.000 2.693 701 T HA 0.754 5.102 4.350 -0.004 0.000 0.304 701 T C -1.353 173.150 174.700 -0.328 0.000 1.471 701 T CA 0.094 62.001 62.100 -0.323 0.000 0.993 701 T CB 1.886 70.544 68.868 -0.350 0.000 1.554 701 T HN 1.707 nan 8.240 nan 0.000 0.496 702 V N 0.107 119.707 119.914 -0.522 0.000 3.181 702 V HA 0.825 4.943 4.120 -0.004 0.000 0.308 702 V C -1.869 173.776 176.094 -0.748 0.000 1.214 702 V CA -0.943 61.078 62.300 -0.465 0.000 1.053 702 V CB 2.402 34.186 31.823 -0.065 0.000 1.069 702 V HN 1.001 nan 8.190 nan 0.000 0.441 703 Y N 0.229 120.545 120.300 0.026 0.000 2.615 703 Y HA 0.709 5.257 4.550 -0.003 0.000 0.341 703 Y C 0.249 176.155 175.900 0.010 0.000 1.089 703 Y CA -0.900 57.208 58.100 0.014 0.000 1.049 703 Y CB 1.764 40.227 38.460 0.005 0.000 1.296 703 Y HN 0.459 nan 8.280 nan 0.000 0.470 704 K N 0.875 121.389 120.400 0.190 0.000 2.423 704 K HA 0.696 5.014 4.320 -0.004 0.000 0.234 704 K C -0.236 176.425 176.600 0.102 0.000 1.051 704 K CA -0.090 56.262 56.287 0.108 0.000 1.021 704 K CB 0.343 32.893 32.500 0.083 0.000 1.474 704 K HN 0.967 nan 8.250 nan 0.000 0.474 705 G N -0.717 108.140 108.800 0.095 0.000 2.667 705 G HA2 0.843 4.801 3.960 -0.004 0.000 0.310 705 G HA3 0.843 4.801 3.960 -0.004 0.000 0.310 705 G C -0.813 174.152 174.900 0.108 0.000 1.259 705 G CA 0.020 45.178 45.100 0.096 0.000 1.019 705 G HN 1.505 nan 8.290 nan 0.000 0.496 706 L N -0.762 120.546 121.223 0.142 0.000 2.409 706 L HA 0.730 5.068 4.340 -0.004 0.000 0.272 706 L C -0.991 176.040 176.870 0.269 0.000 0.980 706 L CA -1.020 53.915 54.840 0.160 0.000 0.826 706 L CB 1.093 43.205 42.059 0.089 0.000 1.268 706 L HN 0.911 nan 8.230 nan 0.000 0.407 707 W N 4.500 125.862 121.300 0.103 0.000 2.358 707 W HA 0.666 5.324 4.660 -0.004 0.000 0.307 707 W C -0.126 176.439 176.519 0.076 0.000 1.203 707 W CA -0.758 56.673 57.345 0.144 0.000 1.279 707 W CB 0.831 30.379 29.460 0.148 0.000 1.264 707 W HN 1.130 nan 8.180 nan 0.000 0.474 708 I N 7.800 128.499 120.570 0.215 0.000 2.316 708 I HA 0.392 4.560 4.170 -0.004 0.000 0.286 708 I C -2.072 174.072 176.117 0.046 0.000 1.107 708 I CA -2.486 58.806 61.300 -0.014 0.000 1.219 708 I CB -0.613 37.401 38.000 0.025 0.000 1.455 708 I HN 0.362 nan 8.210 nan 0.000 0.498 709 P HA 0.093 nan 4.420 nan 0.000 0.264 709 P C 0.319 177.660 177.300 0.069 0.000 1.183 709 P CA 0.172 63.355 63.100 0.139 0.000 0.763 709 P CB 0.663 32.318 31.700 -0.074 0.000 0.807 716 I N 3.696 124.151 120.570 -0.191 0.000 2.656 716 I HA 0.550 4.717 4.170 -0.004 0.000 0.292 716 I C -2.562 173.566 176.117 0.018 0.000 1.144 716 I CA -2.313 58.911 61.300 -0.126 0.000 1.038 716 I CB 3.442 41.300 38.000 -0.237 0.000 1.244 716 I HN 0.470 nan 8.210 nan 0.000 0.420 717 P HA 0.317 nan 4.420 nan 0.000 0.294 717 P C -0.988 176.352 177.300 0.066 0.000 1.389 717 P CA -0.327 62.802 63.100 0.048 0.000 0.875 717 P CB 1.304 33.012 31.700 0.014 0.000 1.018 718 V N 0.812 120.786 119.914 0.099 0.000 3.158 718 V HA 0.953 5.071 4.120 -0.004 0.000 0.311 718 V C -0.371 175.745 176.094 0.037 0.000 1.181 718 V CA -1.685 60.660 62.300 0.074 0.000 1.054 718 V CB 1.426 33.321 31.823 0.120 0.000 1.085 718 V HN 0.489 nan 8.190 nan 0.000 0.446 719 A N 1.251 124.070 122.820 -0.002 0.000 2.304 719 A HA 0.880 5.198 4.320 -0.004 0.000 0.301 719 A C -0.485 177.066 177.584 -0.055 0.000 1.132 719 A CA -0.542 51.484 52.037 -0.018 0.000 0.819 719 A CB 0.190 19.166 19.000 -0.039 0.000 1.094 719 A HN 0.871 nan 8.150 nan 0.000 0.492 720 I N 1.825 122.381 120.570 -0.023 0.000 2.447 720 I HA 0.295 4.463 4.170 -0.004 0.000 0.287 720 I C -0.541 175.587 176.117 0.019 0.000 1.023 720 I CA -0.279 60.994 61.300 -0.045 0.000 1.083 720 I CB 2.073 40.058 38.000 -0.025 0.000 1.245 720 I HN 0.591 nan 8.210 nan 0.000 0.434 721 K N 6.107 126.495 120.400 -0.019 0.000 2.483 721 K HA 0.352 4.670 4.320 -0.004 0.000 0.256 721 K C -0.691 175.946 176.600 0.061 0.000 0.961 721 K CA -0.605 55.702 56.287 0.034 0.000 0.873 721 K CB 2.192 34.703 32.500 0.019 0.000 1.107 721 K HN 0.536 nan 8.250 nan 0.000 0.432 722 E N 6.391 126.653 120.200 0.104 0.000 2.121 722 E HA 0.189 4.537 4.350 -0.004 0.000 0.255 722 E C -0.594 176.091 176.600 0.141 0.000 0.906 722 E CA -0.590 55.889 56.400 0.131 0.000 0.745 722 E CB 0.408 30.245 29.700 0.227 0.000 1.155 722 E HN 0.591 nan 8.360 nan 0.000 0.424 723 L N 1.030 122.346 121.223 0.154 0.000 2.687 723 L HA 0.692 5.030 4.340 -0.004 0.000 0.252 723 L C 0.323 177.262 176.870 0.115 0.000 1.115 723 L CA -1.332 53.620 54.840 0.186 0.000 0.893 723 L CB 0.722 42.946 42.059 0.274 0.000 1.670 723 L HN 0.220 nan 8.230 nan 0.000 0.531 732 N N 0.382 119.092 118.700 0.017 0.000 2.719 732 N HA 0.240 4.978 4.740 -0.004 0.000 0.207 732 N C 1.284 176.796 175.510 0.003 0.000 1.551 732 N CA 1.610 54.666 53.050 0.009 0.000 0.914 732 N CB -0.667 37.822 38.487 0.003 0.000 1.215 732 N HN 1.233 nan 8.380 nan 0.000 0.480 733 K N 0.083 120.489 120.400 0.011 0.000 2.365 733 K HA -0.053 4.265 4.320 -0.004 0.000 0.199 733 K C 1.678 178.281 176.600 0.006 0.000 1.045 733 K CA 1.139 57.430 56.287 0.007 0.000 0.962 733 K CB -0.252 32.256 32.500 0.013 0.000 0.759 733 K HN 0.790 nan 8.250 nan 0.000 0.469 734 E N 0.525 120.732 120.200 0.013 0.000 2.046 734 E HA -0.065 4.283 4.350 -0.004 0.000 0.190 734 E C 1.985 178.568 176.600 -0.029 0.000 0.982 734 E CA 0.924 57.330 56.400 0.009 0.000 0.800 734 E CB -0.196 29.526 29.700 0.036 0.000 0.756 734 E HN 0.431 nan 8.360 nan 0.000 0.449 735 I N 1.747 122.295 120.570 -0.036 0.000 2.286 735 I HA -0.221 3.946 4.170 -0.004 0.000 0.248 735 I C 2.629 178.712 176.117 -0.057 0.000 1.115 735 I CA 1.011 62.276 61.300 -0.059 0.000 1.392 735 I CB -1.203 36.764 38.000 -0.054 0.000 1.065 735 I HN 0.076 nan 8.210 nan 0.000 0.418 736 L N 1.068 122.267 121.223 -0.040 0.000 2.042 736 L HA -0.219 4.119 4.340 -0.004 0.000 0.210 736 L C 2.700 179.546 176.870 -0.040 0.000 1.076 736 L CA 2.002 56.820 54.840 -0.037 0.000 0.749 736 L CB -1.606 40.439 42.059 -0.024 0.000 0.893 736 L HN 0.342 nan 8.230 nan 0.000 0.432 737 D N -0.161 120.219 120.400 -0.035 0.000 2.219 737 D HA -0.103 4.534 4.640 -0.004 0.000 0.205 737 D C 2.150 178.417 176.300 -0.054 0.000 0.970 737 D CA 1.527 55.506 54.000 -0.035 0.000 0.851 737 D CB -0.430 40.357 40.800 -0.022 0.000 0.943 737 D HN 0.591 nan 8.370 nan 0.000 0.488 738 E N 0.194 120.352 120.200 -0.070 0.000 2.016 738 E HA 0.248 4.596 4.350 -0.004 0.000 0.190 738 E C 2.647 179.188 176.600 -0.098 0.000 0.985 738 E CA 1.603 57.945 56.400 -0.096 0.000 0.802 738 E CB -1.120 28.511 29.700 -0.115 0.000 0.762 738 E HN 0.890 nan 8.360 nan 0.000 0.448 739 A N 0.049 122.814 122.820 -0.092 0.000 1.927 739 A HA -0.034 4.284 4.320 -0.004 0.000 0.220 739 A C 2.605 180.144 177.584 -0.076 0.000 1.185 739 A CA 3.547 55.529 52.037 -0.092 0.000 0.639 739 A CB -1.558 17.392 19.000 -0.084 0.000 0.820 739 A HN 1.342 nan 8.150 nan 0.000 0.451 740 Y N -0.388 119.875 120.300 -0.062 0.000 2.014 740 Y HA -0.183 4.364 4.550 -0.004 0.000 0.272 740 Y C 2.883 178.751 175.900 -0.053 0.000 1.164 740 Y CA 3.006 61.078 58.100 -0.048 0.000 1.114 740 Y CB -1.680 36.757 38.460 -0.038 0.000 0.961 740 Y HN 0.367 nan 8.280 nan 0.000 0.489 741 V N -0.374 119.500 119.914 -0.066 0.000 2.219 741 V HA -0.388 3.730 4.120 -0.004 0.000 0.248 741 V C 2.279 178.317 176.094 -0.093 0.000 1.053 741 V CA 2.291 64.541 62.300 -0.083 0.000 1.009 741 V CB -1.227 30.529 31.823 -0.112 0.000 0.636 741 V HN 0.668 nan 8.190 nan 0.000 0.445 742 M N 0.431 119.962 119.600 -0.115 0.000 2.623 742 M HA -0.019 4.459 4.480 -0.004 0.000 0.258 742 M C 1.946 178.197 176.300 -0.081 0.000 1.067 742 M CA 1.676 56.904 55.300 -0.119 0.000 1.068 742 M CB -1.532 30.976 32.600 -0.154 0.000 1.409 742 M HN 0.584 nan 8.290 nan 0.000 0.504 743 A N -0.494 122.288 122.820 -0.063 0.000 2.252 743 A HA 0.110 4.428 4.320 -0.004 0.000 0.213 743 A C 1.798 179.371 177.584 -0.018 0.000 1.188 743 A CA 0.660 52.669 52.037 -0.048 0.000 0.863 743 A CB -0.124 18.844 19.000 -0.054 0.000 0.893 743 A HN 0.490 nan 8.150 nan 0.000 0.495 744 S N 0.188 115.886 115.700 -0.004 0.000 2.575 744 S HA 0.277 4.745 4.470 -0.004 0.000 0.237 744 S C 0.281 174.934 174.600 0.089 0.000 0.975 744 S CA 0.219 58.435 58.200 0.027 0.000 0.960 744 S CB -0.709 62.502 63.200 0.019 0.000 0.822 744 S HN 0.727 nan 8.310 nan 0.000 0.472 745 V N 0.300 120.276 119.914 0.103 0.000 2.397 745 V HA 0.423 4.541 4.120 -0.004 0.000 0.262 745 V C -0.402 175.796 176.094 0.174 0.000 1.047 745 V CA -0.428 62.036 62.300 0.274 0.000 1.003 745 V CB 0.080 32.043 31.823 0.232 0.000 1.037 745 V HN 0.229 nan 8.190 nan 0.000 0.480 746 D N 5.239 125.699 120.400 0.099 0.000 2.499 746 D HA 0.358 4.996 4.640 -0.004 0.000 0.225 746 D C -0.404 175.682 176.300 -0.356 0.000 1.124 746 D CA 0.102 54.041 54.000 -0.102 0.000 0.938 746 D CB 0.093 40.846 40.800 -0.080 0.000 1.014 746 D HN 0.833 nan 8.370 nan 0.000 0.517 747 N N 3.451 121.994 118.700 -0.261 0.000 2.827 747 N HA 0.081 4.819 4.740 -0.004 0.000 0.248 747 N C -2.585 172.812 175.510 -0.187 0.000 1.074 747 N CA -1.073 51.787 53.050 -0.316 0.000 1.042 747 N CB 2.140 40.293 38.487 -0.556 0.000 1.684 747 N HN 0.026 nan 8.380 nan 0.000 0.542 748 P HA 0.067 nan 4.420 nan 0.000 0.247 748 P C -0.338 176.631 177.300 -0.551 0.000 1.225 748 P CA 0.761 63.668 63.100 -0.321 0.000 0.768 748 P CB -0.069 31.496 31.700 -0.225 0.000 1.020 749 H N -0.797 118.306 119.070 0.055 0.000 2.651 749 H HA 0.377 4.931 4.556 -0.004 0.000 0.241 749 H C -0.402 174.946 175.328 0.034 0.000 1.225 749 H CA -0.243 55.835 56.048 0.051 0.000 0.942 749 H CB 1.004 30.826 29.762 0.101 0.000 1.996 749 H HN -0.090 nan 8.280 nan 0.000 0.600 750 V N 0.330 120.287 119.914 0.071 0.000 2.739 750 V HA 0.033 4.151 4.120 -0.004 0.000 0.293 750 V C 0.451 176.533 176.094 -0.021 0.000 1.199 750 V CA -0.952 61.372 62.300 0.040 0.000 0.931 750 V CB 1.459 33.345 31.823 0.106 0.000 1.052 750 V HN 0.296 nan 8.190 nan 0.000 0.441 751 C N 4.699 123.960 119.300 -0.066 0.000 2.592 751 C HA 0.159 4.616 4.460 -0.004 0.000 0.408 751 C C 1.269 176.208 174.990 -0.086 0.000 1.436 751 C CA 0.216 59.180 59.018 -0.090 0.000 1.595 751 C CB -0.751 26.916 27.740 -0.122 0.000 2.487 751 C HN 0.931 nan 8.230 nan 0.000 0.610 752 R N 3.521 123.983 120.500 -0.064 0.000 2.401 752 R HA 0.414 4.752 4.340 -0.004 0.000 0.299 752 R C -0.033 176.222 176.300 -0.075 0.000 1.064 752 R CA -0.406 55.664 56.100 -0.049 0.000 1.000 752 R CB 0.264 30.547 30.300 -0.029 0.000 0.973 752 R HN 0.771 nan 8.270 nan 0.000 0.438 753 L N 5.030 126.200 121.223 -0.088 0.000 2.530 753 L HA 0.345 4.683 4.340 -0.004 0.000 0.273 753 L C 1.466 178.284 176.870 -0.086 0.000 1.141 753 L CA 0.623 55.398 54.840 -0.108 0.000 0.905 753 L CB -0.956 41.031 42.059 -0.120 0.000 1.202 753 L HN 0.908 nan 8.230 nan 0.000 0.473 754 L N 3.685 124.854 121.223 -0.090 0.000 2.035 754 L HA 0.832 5.170 4.340 -0.004 0.000 0.207 754 L C 1.402 178.197 176.870 -0.125 0.000 1.173 754 L CA 1.040 55.834 54.840 -0.077 0.000 0.852 754 L CB -1.021 41.008 42.059 -0.049 0.000 0.946 754 L HN 1.240 nan 8.230 nan 0.000 0.483 755 G N -1.287 107.401 108.800 -0.187 0.000 2.416 755 G HA2 0.564 4.521 3.960 -0.004 0.000 0.329 755 G HA3 0.564 4.521 3.960 -0.004 0.000 0.329 755 G C -0.880 173.904 174.900 -0.194 0.000 1.173 755 G CA -0.314 44.646 45.100 -0.233 0.000 0.929 755 G HN 0.779 nan 8.290 nan 0.000 0.475 756 I N 1.517 121.996 120.570 -0.151 0.000 2.378 756 I HA 0.492 4.659 4.170 -0.004 0.000 0.291 756 I C -0.269 175.796 176.117 -0.087 0.000 0.992 756 I CA -0.778 60.450 61.300 -0.121 0.000 1.154 756 I CB 0.969 38.913 38.000 -0.094 0.000 1.315 756 I HN 0.540 nan 8.210 nan 0.000 0.448 757 C N 8.101 127.353 119.300 -0.079 0.000 2.366 757 C HA 0.701 5.159 4.460 -0.004 0.000 0.345 757 C C -0.556 174.434 174.990 0.000 0.000 1.209 757 C CA -0.547 58.469 59.018 -0.003 0.000 2.050 757 C CB 0.507 28.256 27.740 0.015 0.000 2.359 757 C HN 0.782 nan 8.230 nan 0.000 0.527 758 L N 5.451 126.691 121.223 0.028 0.000 2.436 758 L HA 0.640 4.978 4.340 -0.004 0.000 0.268 758 L C 0.460 177.352 176.870 0.037 0.000 0.974 758 L CA 0.002 54.854 54.840 0.020 0.000 0.826 758 L CB 2.282 44.344 42.059 0.005 0.000 1.291 758 L HN 1.005 nan 8.230 nan 0.000 0.406 759 T N -2.574 112.002 114.554 0.037 0.000 2.606 759 T HA 0.183 4.531 4.350 -0.004 0.000 0.232 759 T C 0.604 175.322 174.700 0.031 0.000 0.853 759 T CA -0.063 62.061 62.100 0.040 0.000 1.301 759 T CB 1.073 69.976 68.868 0.058 0.000 1.633 759 T HN 0.206 nan 8.240 nan 0.000 0.448 760 S N 1.355 117.075 115.700 0.033 0.000 2.593 760 S HA 0.323 4.791 4.470 -0.004 0.000 0.217 760 S C 0.163 174.783 174.600 0.034 0.000 0.966 760 S CA 0.387 58.605 58.200 0.029 0.000 0.914 760 S CB -0.392 62.824 63.200 0.027 0.000 0.776 760 S HN 1.041 nan 8.310 nan 0.000 0.523 761 T N -1.459 113.119 114.554 0.040 0.000 3.355 761 T HA 0.415 4.763 4.350 -0.004 0.000 0.324 761 T C -0.395 174.331 174.700 0.043 0.000 0.932 761 T CA -0.604 61.524 62.100 0.047 0.000 1.032 761 T CB 0.470 69.376 68.868 0.062 0.000 1.027 761 T HN -0.094 nan 8.240 nan 0.000 0.456 762 V N 2.742 122.674 119.914 0.029 0.000 3.367 762 V HA 0.317 4.435 4.120 -0.004 0.000 0.304 762 V C -0.313 175.783 176.094 0.004 0.000 1.131 762 V CA 0.877 63.182 62.300 0.010 0.000 1.233 762 V CB 0.964 32.783 31.823 -0.007 0.000 1.021 762 V HN 1.044 nan 8.190 nan 0.000 0.497 763 Q N 3.521 123.302 119.800 -0.033 0.000 2.391 763 Q HA 0.541 4.879 4.340 -0.004 0.000 0.279 763 Q C -1.624 174.304 176.000 -0.120 0.000 1.028 763 Q CA -0.699 55.063 55.803 -0.068 0.000 0.836 763 Q CB 2.446 31.121 28.738 -0.105 0.000 1.414 763 Q HN 0.661 nan 8.270 nan 0.000 0.397 764 L N 2.100 123.241 121.223 -0.138 0.000 2.333 764 L HA 0.624 4.962 4.340 -0.004 0.000 0.269 764 L C -1.025 175.734 176.870 -0.185 0.000 1.010 764 L CA -1.167 53.571 54.840 -0.169 0.000 0.818 764 L CB 1.691 43.636 42.059 -0.191 0.000 1.306 764 L HN 0.494 nan 8.230 nan 0.000 0.430 765 I N 1.554 122.015 120.570 -0.183 0.000 2.447 765 I HA 0.445 4.613 4.170 -0.004 0.000 0.287 765 I C -0.115 175.929 176.117 -0.122 0.000 1.023 765 I CA -0.351 60.854 61.300 -0.159 0.000 1.083 765 I CB 1.646 39.533 38.000 -0.188 0.000 1.245 765 I HN 0.566 nan 8.210 nan 0.000 0.434 766 T N 0.865 115.362 114.554 -0.095 0.000 2.896 766 T HA 0.551 4.899 4.350 -0.004 0.000 0.297 766 T C 0.137 174.813 174.700 -0.040 0.000 1.108 766 T CA -0.753 61.300 62.100 -0.079 0.000 1.004 766 T CB 1.562 70.359 68.868 -0.117 0.000 1.159 766 T HN 0.588 nan 8.240 nan 0.000 0.499 767 Q N 1.427 121.208 119.800 -0.031 0.000 2.636 767 Q HA 0.292 4.630 4.340 -0.004 0.000 0.214 767 Q C 0.590 176.565 176.000 -0.042 0.000 1.297 767 Q CA -0.057 55.733 55.803 -0.021 0.000 0.871 767 Q CB -1.787 26.932 28.738 -0.033 0.000 1.690 767 Q HN 0.905 nan 8.270 nan 0.000 0.527 768 L N 1.334 122.540 121.223 -0.028 0.000 3.184 768 L HA -0.136 4.202 4.340 -0.004 0.000 0.355 768 L C 0.285 177.116 176.870 -0.064 0.000 1.167 768 L CA 0.872 55.691 54.840 -0.034 0.000 0.816 768 L CB 0.081 42.135 42.059 -0.009 0.000 1.165 768 L HN 0.686 nan 8.230 nan 0.000 0.603 769 M N 7.683 127.240 119.600 -0.071 0.000 2.423 769 M HA 0.357 4.835 4.480 -0.004 0.000 0.335 769 M C -1.349 174.893 176.300 -0.098 0.000 1.177 769 M CA -1.437 53.792 55.300 -0.118 0.000 1.038 769 M CB 1.202 33.746 32.600 -0.094 0.000 1.641 769 M HN 0.511 nan 8.290 nan 0.000 0.455 770 P HA 0.081 nan 4.420 nan 0.000 0.218 770 P C 1.281 178.635 177.300 0.090 0.000 1.147 770 P CA 0.913 63.963 63.100 -0.082 0.000 0.863 770 P CB 0.165 31.758 31.700 -0.178 0.000 0.812 771 F N 1.290 121.235 119.950 -0.009 0.000 2.346 771 F HA 0.078 4.603 4.527 -0.004 0.000 0.301 771 F C 1.938 177.743 175.800 0.008 0.000 1.070 771 F CA 0.877 58.870 58.000 -0.013 0.000 1.407 771 F CB -1.648 37.267 39.000 -0.142 0.000 1.072 771 F HN 0.138 nan 8.300 nan 0.000 0.543 772 G N -0.976 107.927 108.800 0.172 0.000 2.693 772 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.226 772 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.226 772 G C -0.039 174.907 174.900 0.077 0.000 1.354 772 G CA -0.831 44.337 45.100 0.113 0.000 0.873 772 G HN 0.805 nan 8.290 nan 0.000 0.562 773 C N -0.761 118.576 119.300 0.061 0.000 2.652 773 C HA 0.610 5.068 4.460 -0.004 0.000 0.412 773 C C 2.220 177.212 174.990 0.004 0.000 1.294 773 C CA 0.042 59.076 59.018 0.027 0.000 2.127 773 C CB 0.438 28.191 27.740 0.021 0.000 2.691 773 C HN 1.543 nan 8.230 nan 0.000 0.615 774 L N 2.344 123.524 121.223 -0.072 0.000 2.129 774 L HA -0.106 4.231 4.340 -0.004 0.000 0.212 774 L C 2.092 178.945 176.870 -0.029 0.000 1.087 774 L CA 1.918 56.664 54.840 -0.156 0.000 0.757 774 L CB -1.092 40.773 42.059 -0.324 0.000 0.896 774 L HN 0.936 nan 8.230 nan 0.000 0.434 775 L N -0.246 120.975 121.223 -0.004 0.000 1.951 775 L HA -0.296 4.042 4.340 -0.004 0.000 0.222 775 L C 2.238 179.151 176.870 0.072 0.000 1.078 775 L CA 2.438 57.301 54.840 0.039 0.000 0.778 775 L CB -1.233 40.843 42.059 0.027 0.000 0.893 775 L HN 0.360 nan 8.230 nan 0.000 0.436 776 D N -1.655 118.789 120.400 0.074 0.000 2.133 776 D HA -0.285 4.353 4.640 -0.004 0.000 0.195 776 D C 2.080 178.452 176.300 0.120 0.000 0.997 776 D CA 1.808 55.855 54.000 0.078 0.000 0.840 776 D CB -0.291 40.557 40.800 0.080 0.000 0.947 776 D HN 0.510 nan 8.370 nan 0.000 0.452 777 Y N 1.374 121.682 120.300 0.013 0.000 2.193 777 Y HA -0.252 4.296 4.550 -0.004 0.000 0.285 777 Y C 2.239 178.219 175.900 0.134 0.000 1.166 777 Y CA 1.605 59.741 58.100 0.060 0.000 1.181 777 Y CB -0.202 38.240 38.460 -0.031 0.000 0.976 777 Y HN -0.041 nan 8.280 nan 0.000 0.520 778 V N -2.267 117.726 119.914 0.131 0.000 3.174 778 V HA 0.070 4.188 4.120 -0.004 0.000 0.254 778 V C 1.905 178.008 176.094 0.014 0.000 1.120 778 V CA 0.935 63.296 62.300 0.102 0.000 1.114 778 V CB -0.317 31.639 31.823 0.221 0.000 0.756 778 V HN 0.216 nan 8.190 nan 0.000 0.467 779 R N 0.730 121.234 120.500 0.006 0.000 2.280 779 R HA 0.117 4.455 4.340 -0.004 0.000 0.207 779 R C 2.172 178.392 176.300 -0.133 0.000 1.043 779 R CA 1.253 57.334 56.100 -0.031 0.000 1.006 779 R CB -0.139 30.163 30.300 0.004 0.000 0.885 779 R HN 0.803 nan 8.270 nan 0.000 0.467 780 E N 0.193 120.257 120.200 -0.226 0.000 2.372 780 E HA 0.012 4.359 4.350 -0.004 0.000 0.201 780 E C 0.682 176.863 176.600 -0.698 0.000 0.938 780 E CA 0.227 56.361 56.400 -0.443 0.000 0.944 780 E CB 0.088 29.477 29.700 -0.517 0.000 0.937 780 E HN 0.392 nan 8.360 nan 0.000 0.495 781 H N -0.341 118.579 119.070 -0.250 0.000 2.502 781 H HA 0.373 4.927 4.556 -0.004 0.000 0.268 781 H C 1.823 176.956 175.328 -0.324 0.000 1.177 781 H CA 0.371 56.254 56.048 -0.274 0.000 0.961 781 H CB 0.428 29.979 29.762 -0.352 0.000 1.737 781 H HN 0.435 nan 8.280 nan 0.000 0.569 782 K N 0.838 120.999 120.400 -0.398 0.000 1.991 782 K HA -0.136 4.182 4.320 -0.004 0.000 0.212 782 K C 1.185 177.390 176.600 -0.657 0.000 1.049 782 K CA 1.692 57.464 56.287 -0.858 0.000 0.932 782 K CB -0.176 31.891 32.500 -0.722 0.000 0.717 782 K HN 0.173 nan 8.250 nan 0.000 0.441 783 D N -0.073 120.125 120.400 -0.338 0.000 2.896 783 D HA 0.223 4.861 4.640 -0.004 0.000 0.240 783 D C -0.319 175.927 176.300 -0.091 0.000 1.193 783 D CA -0.015 53.878 54.000 -0.178 0.000 0.983 783 D CB -0.502 40.227 40.800 -0.119 0.000 1.074 783 D HN 0.569 nan 8.370 nan 0.000 0.496 784 N N -0.479 118.180 118.700 -0.068 0.000 2.143 784 N HA 0.090 4.828 4.740 -0.004 0.000 0.294 784 N C 0.273 175.800 175.510 0.028 0.000 0.929 784 N CA -0.338 52.708 53.050 -0.006 0.000 0.723 784 N CB 0.779 39.282 38.487 0.027 0.000 1.981 784 N HN 0.077 nan 8.380 nan 0.000 0.854 785 I N 2.261 122.855 120.570 0.040 0.000 2.826 785 I HA 0.041 4.208 4.170 -0.004 0.000 0.295 785 I C 0.872 177.080 176.117 0.153 0.000 1.213 785 I CA 0.325 61.712 61.300 0.144 0.000 1.436 785 I CB 0.381 38.536 38.000 0.258 0.000 1.348 785 I HN 0.118 nan 8.210 nan 0.000 0.570 786 G N 3.087 111.970 108.800 0.138 0.000 2.417 786 G HA2 0.356 4.314 3.960 -0.004 0.000 0.334 786 G HA3 0.356 4.314 3.960 -0.004 0.000 0.334 786 G C 0.807 175.699 174.900 -0.014 0.000 1.150 786 G CA -0.045 45.070 45.100 0.025 0.000 0.923 786 G HN 0.722 nan 8.290 nan 0.000 0.485 787 S N 0.807 116.497 115.700 -0.017 0.000 2.368 787 S HA -0.332 4.136 4.470 -0.004 0.000 0.226 787 S C 2.128 176.680 174.600 -0.081 0.000 1.044 787 S CA 2.044 60.238 58.200 -0.011 0.000 1.062 787 S CB -0.699 62.497 63.200 -0.007 0.000 0.931 787 S HN 0.668 nan 8.310 nan 0.000 0.440 788 Q N 0.962 120.647 119.800 -0.192 0.000 1.991 788 Q HA -0.243 4.095 4.340 -0.004 0.000 0.213 788 Q C 1.900 177.723 176.000 -0.295 0.000 1.022 788 Q CA 2.560 58.189 55.803 -0.289 0.000 0.877 788 Q CB -0.981 27.456 28.738 -0.503 0.000 0.970 788 Q HN 0.706 nan 8.270 nan 0.000 0.414 789 Y N 0.107 120.236 120.300 -0.285 0.000 2.097 789 Y HA -0.207 4.341 4.550 -0.004 0.000 0.282 789 Y C 2.258 177.689 175.900 -0.782 0.000 1.152 789 Y CA 1.330 59.063 58.100 -0.612 0.000 1.136 789 Y CB -0.842 37.157 38.460 -0.769 0.000 0.975 789 Y HN 0.138 nan 8.280 nan 0.000 0.498 790 L N -0.636 120.402 121.223 -0.309 0.000 1.971 790 L HA -0.325 4.013 4.340 -0.004 0.000 0.215 790 L C 3.010 179.958 176.870 0.130 0.000 1.072 790 L CA 1.670 56.566 54.840 0.093 0.000 0.758 790 L CB -1.432 40.755 42.059 0.213 0.000 0.889 790 L HN 0.350 nan 8.230 nan 0.000 0.433 791 L N -0.763 120.498 121.223 0.063 0.000 2.013 791 L HA -0.298 4.040 4.340 -0.004 0.000 0.212 791 L C 2.364 179.268 176.870 0.056 0.000 1.073 791 L CA 2.814 57.708 54.840 0.091 0.000 0.753 791 L CB -1.884 40.246 42.059 0.119 0.000 0.890 791 L HN 0.374 nan 8.230 nan 0.000 0.432 792 N N -1.268 117.434 118.700 0.004 0.000 2.036 792 N HA -0.215 4.522 4.740 -0.004 0.000 0.195 792 N C 1.600 177.169 175.510 0.098 0.000 1.037 792 N CA 1.758 54.818 53.050 0.016 0.000 0.855 792 N CB -0.604 37.865 38.487 -0.030 0.000 1.033 792 N HN 0.770 nan 8.380 nan 0.000 0.423 793 W N 1.605 122.959 121.300 0.090 0.000 2.277 793 W HA -0.263 4.395 4.660 -0.004 0.000 0.327 793 W C 2.585 179.109 176.519 0.007 0.000 1.284 793 W CA 0.545 57.932 57.345 0.070 0.000 1.277 793 W CB -1.522 27.998 29.460 0.101 0.000 1.141 793 W HN 0.131 nan 8.180 nan 0.000 0.482 794 C N -0.404 119.015 119.300 0.199 0.000 2.388 794 C HA -0.234 4.223 4.460 -0.004 0.000 0.277 794 C C 2.780 177.749 174.990 -0.035 0.000 1.210 794 C CA 1.521 60.541 59.018 0.004 0.000 1.743 794 C CB -1.456 26.010 27.740 -0.457 0.000 2.047 794 C HN 0.196 nan 8.230 nan 0.000 0.458 795 V N 1.019 120.897 119.914 -0.059 0.000 2.252 795 V HA -0.400 3.717 4.120 -0.004 0.000 0.255 795 V C 2.374 178.434 176.094 -0.056 0.000 1.071 795 V CA 2.487 64.793 62.300 0.010 0.000 1.050 795 V CB -1.268 30.586 31.823 0.052 0.000 0.654 795 V HN 0.649 nan 8.190 nan 0.000 0.448 796 Q N -0.363 119.371 119.800 -0.110 0.000 1.948 796 Q HA -0.169 4.169 4.340 -0.004 0.000 0.205 796 Q C 2.318 178.199 176.000 -0.199 0.000 0.992 796 Q CA 2.317 57.889 55.803 -0.384 0.000 0.849 796 Q CB -0.381 28.204 28.738 -0.255 0.000 0.918 796 Q HN 0.612 nan 8.270 nan 0.000 0.421 797 I N 1.053 121.618 120.570 -0.008 0.000 2.130 797 I HA -0.415 3.753 4.170 -0.004 0.000 0.241 797 I C 2.502 178.590 176.117 -0.049 0.000 1.023 797 I CA 1.607 62.947 61.300 0.066 0.000 1.293 797 I CB -0.702 37.446 38.000 0.248 0.000 1.001 797 I HN 0.261 nan 8.210 nan 0.000 0.407 798 A N 0.266 123.025 122.820 -0.101 0.000 1.877 798 A HA -0.221 4.096 4.320 -0.004 0.000 0.216 798 A C 2.313 179.818 177.584 -0.131 0.000 1.186 798 A CA 1.868 53.785 52.037 -0.199 0.000 0.620 798 A CB -0.550 18.428 19.000 -0.036 0.000 0.822 798 A HN 0.364 nan 8.150 nan 0.000 0.443 799 K N -0.895 119.470 120.400 -0.058 0.000 2.000 799 K HA -0.195 4.123 4.320 -0.004 0.000 0.218 799 K C 2.161 178.786 176.600 0.041 0.000 1.053 799 K CA 1.532 57.816 56.287 -0.005 0.000 0.946 799 K CB -0.782 31.679 32.500 -0.065 0.000 0.723 799 K HN 0.469 nan 8.250 nan 0.000 0.446 800 G N 1.241 110.074 108.800 0.055 0.000 2.513 800 G HA2 -0.296 3.661 3.960 -0.004 0.000 0.219 800 G HA3 -0.296 3.661 3.960 -0.004 0.000 0.219 800 G C 1.390 176.311 174.900 0.035 0.000 1.160 800 G CA 1.166 46.357 45.100 0.152 0.000 0.767 800 G HN 0.140 nan 8.290 nan 0.000 0.571 801 M N 0.780 120.284 119.600 -0.160 0.000 2.374 801 M HA -0.012 4.465 4.480 -0.004 0.000 0.264 801 M C 2.069 178.159 176.300 -0.350 0.000 1.067 801 M CA 0.504 55.547 55.300 -0.428 0.000 1.103 801 M CB -1.189 30.750 32.600 -1.102 0.000 1.402 801 M HN 0.481 nan 8.290 nan 0.000 0.444 802 N N -0.099 118.527 118.700 -0.123 0.000 2.051 802 N HA -0.226 4.512 4.740 -0.004 0.000 0.192 802 N C 1.905 177.470 175.510 0.092 0.000 1.049 802 N CA 1.160 54.232 53.050 0.036 0.000 0.845 802 N CB -0.275 38.269 38.487 0.096 0.000 1.031 802 N HN 0.198 nan 8.380 nan 0.000 0.425 803 Y N 2.120 122.411 120.300 -0.015 0.000 2.133 803 Y HA -0.242 4.306 4.550 -0.004 0.000 0.279 803 Y C 2.170 178.065 175.900 -0.009 0.000 1.209 803 Y CA 1.480 59.578 58.100 -0.003 0.000 1.152 803 Y CB -0.671 37.792 38.460 0.005 0.000 0.961 803 Y HN 0.171 nan 8.280 nan 0.000 0.512 804 L N -0.275 120.854 121.223 -0.157 0.000 2.027 804 L HA -0.194 4.143 4.340 -0.004 0.000 0.206 804 L C 2.537 179.357 176.870 -0.083 0.000 1.074 804 L CA 2.013 56.710 54.840 -0.238 0.000 0.745 804 L CB -0.728 41.238 42.059 -0.156 0.000 0.898 804 L HN 0.251 nan 8.230 nan 0.000 0.433 805 E N 0.452 120.665 120.200 0.022 0.000 2.204 805 E HA -0.229 4.118 4.350 -0.004 0.000 0.194 805 E C 1.168 177.771 176.600 0.005 0.000 0.989 805 E CA 1.136 57.590 56.400 0.091 0.000 0.824 805 E CB 0.148 29.883 29.700 0.059 0.000 0.756 805 E HN 0.392 nan 8.360 nan 0.000 0.477 806 D N -0.730 119.674 120.400 0.007 0.000 2.371 806 D HA -0.068 4.570 4.640 -0.004 0.000 0.221 806 D C 1.085 177.382 176.300 -0.005 0.000 0.986 806 D CA 0.994 55.014 54.000 0.034 0.000 0.899 806 D CB 0.193 41.074 40.800 0.136 0.000 0.902 806 D HN 0.122 nan 8.370 nan 0.000 0.530 807 R N 0.126 120.578 120.500 -0.079 0.000 2.668 807 R HA 0.301 4.638 4.340 -0.004 0.000 0.435 807 R C 0.713 176.986 176.300 -0.045 0.000 1.059 807 R CA -0.488 55.544 56.100 -0.113 0.000 1.073 807 R CB -1.086 29.027 30.300 -0.312 0.000 1.401 807 R HN 0.057 nan 8.270 nan 0.000 0.590 808 R N -0.129 120.400 120.500 0.047 0.000 3.701 808 R HA -0.132 4.206 4.340 -0.004 0.000 0.276 808 R C -0.280 176.064 176.300 0.075 0.000 1.150 808 R CA 0.877 57.053 56.100 0.127 0.000 0.763 808 R CB -1.591 28.756 30.300 0.078 0.000 1.147 808 R HN 0.323 nan 8.270 nan 0.000 0.489 809 L N 0.444 121.691 121.223 0.040 0.000 2.343 809 L HA 0.384 4.722 4.340 -0.004 0.000 0.275 809 L C 0.566 177.433 176.870 -0.005 0.000 1.056 809 L CA -0.279 54.542 54.840 -0.031 0.000 0.804 809 L CB 2.028 44.026 42.059 -0.101 0.000 1.203 809 L HN -0.191 nan 8.230 nan 0.000 0.440 810 V N 3.287 123.169 119.914 -0.053 0.000 2.276 810 V HA 0.138 4.255 4.120 -0.004 0.000 0.268 810 V C 1.255 177.371 176.094 0.035 0.000 1.032 810 V CA -0.414 61.870 62.300 -0.026 0.000 0.810 810 V CB 0.525 32.291 31.823 -0.096 0.000 1.060 810 V HN 0.848 nan 8.190 nan 0.000 0.446 811 H N 4.364 123.414 119.070 -0.034 0.000 2.330 811 H HA -0.259 4.295 4.556 -0.003 0.000 0.290 811 H C 1.877 177.178 175.328 -0.044 0.000 1.111 811 H CA 2.304 58.328 56.048 -0.040 0.000 1.226 811 H CB 0.176 29.936 29.762 -0.003 0.000 1.355 811 H HN 0.625 nan 8.280 nan 0.000 0.485 812 R N -0.931 119.636 120.500 0.112 0.000 3.862 812 R HA -0.208 4.130 4.340 -0.004 0.000 0.470 812 R C -0.551 175.740 176.300 -0.016 0.000 0.879 812 R CA 1.293 57.414 56.100 0.035 0.000 1.508 812 R CB -1.516 28.659 30.300 -0.208 0.000 2.170 812 R HN 0.558 nan 8.270 nan 0.000 0.496 813 D N 0.188 120.443 120.400 -0.242 0.000 3.118 813 D HA 0.156 4.793 4.640 -0.004 0.000 0.286 813 D C -0.645 175.378 176.300 -0.461 0.000 1.255 813 D CA -0.428 53.425 54.000 -0.245 0.000 0.748 813 D CB 0.267 40.989 40.800 -0.130 0.000 1.332 813 D HN 0.045 nan 8.370 nan 0.000 0.575 814 L N 1.583 122.605 121.223 -0.334 0.000 2.474 814 L HA 0.789 5.127 4.340 -0.004 0.000 0.259 814 L C -0.220 176.624 176.870 -0.044 0.000 1.232 814 L CA 0.529 55.272 54.840 -0.163 0.000 0.821 814 L CB 0.710 42.846 42.059 0.129 0.000 1.108 814 L HN 0.453 nan 8.230 nan 0.000 0.495 815 A N 1.615 124.429 122.820 -0.010 0.000 2.567 815 A HA 0.570 4.888 4.320 -0.004 0.000 0.301 815 A C -0.002 177.553 177.584 -0.047 0.000 0.940 815 A CA -0.119 51.848 52.037 -0.117 0.000 0.637 815 A CB -0.761 17.963 19.000 -0.460 0.000 1.332 815 A HN 1.411 nan 8.150 nan 0.000 0.427 816 A N 0.115 122.916 122.820 -0.032 0.000 2.119 816 A HA 0.093 4.411 4.320 -0.004 0.000 0.216 816 A C 1.783 179.339 177.584 -0.047 0.000 1.152 816 A CA 1.557 53.583 52.037 -0.019 0.000 0.708 816 A CB -0.368 18.646 19.000 0.023 0.000 0.805 816 A HN 0.774 nan 8.150 nan 0.000 0.460 817 R N 0.042 120.482 120.500 -0.101 0.000 2.062 817 R HA 0.024 4.361 4.340 -0.004 0.000 0.226 817 R C 0.917 177.203 176.300 -0.023 0.000 1.125 817 R CA 1.197 57.245 56.100 -0.087 0.000 0.966 817 R CB -0.324 29.868 30.300 -0.180 0.000 0.861 817 R HN 0.340 nan 8.270 nan 0.000 0.433 818 N N 0.725 119.413 118.700 -0.020 0.000 2.521 818 N HA 0.018 4.756 4.740 -0.004 0.000 0.188 818 N C -0.447 175.146 175.510 0.138 0.000 1.146 818 N CA 0.410 53.542 53.050 0.137 0.000 0.893 818 N CB 0.492 39.074 38.487 0.159 0.000 0.975 818 N HN -0.030 nan 8.380 nan 0.000 0.451 819 V N 1.752 121.700 119.914 0.056 0.000 2.483 819 V HA 0.389 4.507 4.120 -0.004 0.000 0.295 819 V C 0.210 176.297 176.094 -0.011 0.000 1.035 819 V CA -0.662 61.655 62.300 0.028 0.000 0.896 819 V CB 2.259 34.079 31.823 -0.004 0.000 0.986 819 V HN -0.016 nan 8.190 nan 0.000 0.447 820 L N 4.369 125.582 121.223 -0.017 0.000 2.342 820 L HA 0.640 4.978 4.340 -0.004 0.000 0.271 820 L C -0.763 176.076 176.870 -0.052 0.000 1.008 820 L CA -0.986 53.834 54.840 -0.033 0.000 0.818 820 L CB 2.289 44.334 42.059 -0.023 0.000 1.296 820 L HN 0.360 nan 8.230 nan 0.000 0.427 821 V N 1.821 121.710 119.914 -0.043 0.000 2.318 821 V HA 0.292 4.410 4.120 -0.004 0.000 0.271 821 V C 0.949 177.131 176.094 0.147 0.000 1.030 821 V CA -0.340 61.962 62.300 0.004 0.000 0.844 821 V CB 0.618 32.310 31.823 -0.218 0.000 1.015 821 V HN 0.969 nan 8.190 nan 0.000 0.460 822 K N 3.039 123.469 120.400 0.050 0.000 2.001 822 K HA 0.093 4.411 4.320 -0.004 0.000 0.208 822 K C 1.101 177.788 176.600 0.146 0.000 1.048 822 K CA 1.850 58.117 56.287 -0.034 0.000 0.932 822 K CB -0.067 32.364 32.500 -0.115 0.000 0.715 822 K HN 0.696 nan 8.250 nan 0.000 0.437 823 T N -2.668 112.067 114.554 0.301 0.000 2.853 823 T HA 0.437 4.785 4.350 -0.004 0.000 0.311 823 T C -2.568 172.265 174.700 0.222 0.000 1.307 823 T CA -0.973 61.380 62.100 0.422 0.000 1.019 823 T CB 1.886 70.917 68.868 0.272 0.000 1.264 823 T HN -0.031 nan 8.240 nan 0.000 0.497 824 P HA -0.007 nan 4.420 nan 0.000 0.224 824 P C 0.768 177.952 177.300 -0.193 0.000 1.142 824 P CA 1.139 64.192 63.100 -0.078 0.000 0.778 824 P CB 0.188 31.751 31.700 -0.229 0.000 0.764 825 Q N -3.239 116.571 119.800 0.016 0.000 2.189 825 Q HA 0.121 4.458 4.340 -0.004 0.000 0.223 825 Q C 0.018 176.159 176.000 0.234 0.000 0.828 825 Q CA 0.065 55.916 55.803 0.080 0.000 0.967 825 Q CB 0.767 29.561 28.738 0.093 0.000 1.139 825 Q HN 0.418 nan 8.270 nan 0.000 0.497 826 H N -0.279 118.905 119.070 0.190 0.000 2.947 826 H HA 0.451 5.005 4.556 -0.004 0.000 0.354 826 H C -1.339 174.146 175.328 0.261 0.000 1.085 826 H CA -0.880 55.309 56.048 0.235 0.000 1.253 826 H CB 1.759 31.614 29.762 0.155 0.000 1.757 826 H HN -0.089 nan 8.280 nan 0.000 0.523 827 V N 1.533 121.697 119.914 0.415 0.000 3.158 827 V HA 0.663 4.781 4.120 -0.004 0.000 0.311 827 V C -0.800 175.378 176.094 0.141 0.000 1.181 827 V CA -1.036 61.378 62.300 0.189 0.000 1.054 827 V CB 2.390 34.318 31.823 0.175 0.000 1.085 827 V HN 0.717 nan 8.190 nan 0.000 0.446 828 K N 0.433 120.864 120.400 0.051 0.000 2.555 828 K HA 0.681 4.999 4.320 -0.004 0.000 0.279 828 K C -1.576 175.048 176.600 0.040 0.000 0.986 828 K CA -0.789 55.528 56.287 0.050 0.000 0.880 828 K CB 2.777 35.244 32.500 -0.054 0.000 1.474 828 K HN 0.609 nan 8.250 nan 0.000 0.433 829 I N 0.763 121.362 120.570 0.048 0.000 2.677 829 I HA 0.347 4.515 4.170 -0.004 0.000 0.305 829 I C -0.162 175.943 176.117 -0.020 0.000 0.988 829 I CA -0.480 60.850 61.300 0.050 0.000 1.260 829 I CB 1.715 39.750 38.000 0.057 0.000 1.410 829 I HN 0.446 nan 8.210 nan 0.000 0.523 830 T N 2.245 116.805 114.554 0.011 0.000 2.916 830 T HA 0.248 4.595 4.350 -0.004 0.000 0.298 830 T C -0.760 173.856 174.700 -0.140 0.000 1.031 830 T CA -0.558 61.477 62.100 -0.108 0.000 0.993 830 T CB 1.937 70.745 68.868 -0.100 0.000 1.045 830 T HN 0.567 nan 8.240 nan 0.000 0.454 831 D N 0.189 120.376 120.400 -0.354 0.000 2.423 831 D HA 0.568 5.205 4.640 -0.004 0.000 0.255 831 D C -0.646 175.283 176.300 -0.618 0.000 1.174 831 D CA -0.448 53.358 54.000 -0.324 0.000 1.008 831 D CB 0.589 41.194 40.800 -0.324 0.000 1.101 831 D HN 0.497 nan 8.370 nan 0.000 0.516 832 F N -0.503 119.300 119.950 -0.245 0.000 2.496 832 F HA 0.284 4.809 4.527 -0.003 0.000 0.373 832 F C 0.808 176.391 175.800 -0.361 0.000 1.379 832 F CA -0.257 57.499 58.000 -0.407 0.000 1.066 832 F CB 1.029 39.646 39.000 -0.638 0.000 1.338 832 F HN 0.580 nan 8.300 nan 0.000 0.505 833 G N 1.208 109.915 108.800 -0.156 0.000 2.341 833 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.292 833 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.292 833 G C 0.573 175.404 174.900 -0.115 0.000 1.021 833 G CA 1.144 46.167 45.100 -0.128 0.000 0.905 833 G HN 0.505 nan 8.290 nan 0.000 0.508 834 L N -0.728 120.429 121.223 -0.109 0.000 2.670 834 L HA 0.517 4.855 4.340 -0.004 0.000 0.177 834 L C 2.119 178.878 176.870 -0.185 0.000 1.181 834 L CA 0.260 55.023 54.840 -0.127 0.000 0.856 834 L CB -0.902 41.116 42.059 -0.068 0.000 1.205 834 L HN 0.404 nan 8.230 nan 0.000 0.506 835 A N 1.684 124.442 122.820 -0.105 0.000 2.609 835 A HA 0.110 4.427 4.320 -0.004 0.000 0.232 835 A C -0.315 177.136 177.584 -0.221 0.000 1.041 835 A CA 0.680 52.641 52.037 -0.127 0.000 0.753 835 A CB -0.084 18.866 19.000 -0.082 0.000 0.966 835 A HN 0.167 nan 8.150 nan 0.000 0.510 836 K N 1.160 121.395 120.400 -0.276 0.000 2.371 836 K HA 0.516 4.833 4.320 -0.004 0.000 0.251 836 K C -0.918 175.588 176.600 -0.158 0.000 0.934 836 K CA -0.875 55.248 56.287 -0.274 0.000 0.798 836 K CB 1.856 34.032 32.500 -0.540 0.000 1.204 836 K HN 0.566 nan 8.250 nan 0.000 0.427 837 L N 2.440 123.605 121.223 -0.097 0.000 2.395 837 L HA 0.419 4.756 4.340 -0.004 0.000 0.269 837 L C -0.764 176.097 176.870 -0.015 0.000 1.133 837 L CA -0.131 54.676 54.840 -0.055 0.000 0.812 837 L CB 0.474 42.505 42.059 -0.047 0.000 1.125 837 L HN 0.519 nan 8.230 nan 0.000 0.452 838 L N 3.853 125.075 121.223 -0.001 0.000 2.334 838 L HA 0.939 5.276 4.340 -0.004 0.000 0.270 838 L C 0.324 177.218 176.870 0.039 0.000 1.018 838 L CA -0.312 54.545 54.840 0.028 0.000 0.811 838 L CB 1.714 43.788 42.059 0.026 0.000 1.271 838 L HN 0.861 nan 8.230 nan 0.000 0.443 845 Y N 1.476 121.768 120.300 -0.014 0.000 2.597 845 Y HA 0.761 5.308 4.550 -0.004 0.000 0.340 845 Y C -0.904 174.965 175.900 -0.052 0.000 1.097 845 Y CA -0.937 57.181 58.100 0.030 0.000 1.037 845 Y CB 2.226 40.727 38.460 0.068 0.000 1.305 845 Y HN 0.688 nan 8.280 nan 0.000 0.463 846 H N 2.569 121.271 119.070 -0.614 0.000 2.840 846 H HA 0.682 5.235 4.556 -0.005 0.000 0.340 846 H C -0.641 174.440 175.328 -0.412 0.000 1.004 846 H CA -0.355 55.513 56.048 -0.300 0.000 1.288 846 H CB 1.788 31.413 29.762 -0.227 0.000 1.607 846 H HN 0.902 nan 8.280 nan 0.000 0.522 851 K N -0.115 120.315 120.400 0.051 0.000 2.154 851 K HA 0.819 5.137 4.320 -0.004 0.000 0.264 851 K C 0.951 177.582 176.600 0.051 0.000 1.008 851 K CA 0.071 56.389 56.287 0.051 0.000 0.937 851 K CB 1.653 34.183 32.500 0.051 0.000 1.002 851 K HN 1.869 nan 8.250 nan 0.000 0.469 852 V N -1.853 118.090 119.914 0.048 0.000 2.841 852 V HA 0.333 4.450 4.120 -0.004 0.000 0.363 852 V C -2.479 173.659 176.094 0.073 0.000 1.330 852 V CA -0.802 61.527 62.300 0.049 0.000 1.207 852 V CB 0.377 32.220 31.823 0.033 0.000 1.318 852 V HN 0.603 nan 8.190 nan 0.000 0.603 853 P HA 0.519 nan 4.420 nan 0.000 0.209 853 P C 0.978 178.383 177.300 0.174 0.000 1.843 853 P CA -0.153 63.035 63.100 0.145 0.000 0.985 853 P CB 0.574 32.344 31.700 0.116 0.000 1.904 854 I N 0.396 121.034 120.570 0.112 0.000 2.094 854 I HA -0.204 3.964 4.170 -0.004 0.000 0.234 854 I C 1.920 178.001 176.117 -0.060 0.000 1.063 854 I CA 1.148 62.454 61.300 0.011 0.000 1.328 854 I CB -0.279 37.690 38.000 -0.052 0.000 1.058 854 I HN 0.082 nan 8.210 nan 0.000 0.400 855 K N -0.034 120.291 120.400 -0.126 0.000 2.589 855 K HA -0.190 4.128 4.320 -0.004 0.000 0.195 855 K C 1.173 177.448 176.600 -0.542 0.000 1.042 855 K CA 0.994 56.985 56.287 -0.494 0.000 0.940 855 K CB -0.049 32.098 32.500 -0.588 0.000 0.776 855 K HN 0.501 nan 8.250 nan 0.000 0.487 856 W N 0.888 122.166 121.300 -0.036 0.000 2.862 856 W HA 0.214 4.874 4.660 -0.001 0.000 0.376 856 W C 0.152 176.771 176.519 0.165 0.000 1.028 856 W CA -0.276 57.116 57.345 0.078 0.000 1.757 856 W CB 0.277 29.783 29.460 0.076 0.000 1.128 856 W HN -0.013 nan 8.180 nan 0.000 0.566 857 M N -0.573 119.124 119.600 0.162 0.000 2.724 857 M HA 0.804 5.282 4.480 -0.004 0.000 0.310 857 M C 0.196 176.097 176.300 -0.664 0.000 1.217 857 M CA -0.715 54.558 55.300 -0.045 0.000 0.894 857 M CB 1.213 33.775 32.600 -0.063 0.000 1.719 857 M HN -0.242 nan 8.290 nan 0.000 0.479 858 A N 1.048 123.165 122.820 -1.172 0.000 2.346 858 A HA 0.372 4.690 4.320 -0.004 0.000 0.252 858 A C 0.735 177.634 177.584 -1.142 0.000 1.089 858 A CA -0.607 50.196 52.037 -2.057 0.000 0.797 858 A CB 0.222 18.581 19.000 -1.068 0.000 1.047 858 A HN 0.973 nan 8.150 nan 0.000 0.494 859 L N 0.618 121.211 121.223 -1.050 0.000 1.994 859 L HA -0.149 4.189 4.340 -0.004 0.000 0.208 859 L C 2.573 179.193 176.870 -0.417 0.000 1.071 859 L CA 2.748 57.262 54.840 -0.543 0.000 0.745 859 L CB -0.803 41.046 42.059 -0.350 0.000 0.892 859 L HN 0.879 nan 8.230 nan 0.000 0.431 860 E N -1.171 118.827 120.200 -0.336 0.000 2.448 860 E HA -0.184 4.164 4.350 -0.004 0.000 0.203 860 E C 1.606 178.026 176.600 -0.299 0.000 1.046 860 E CA 1.379 57.680 56.400 -0.166 0.000 0.871 860 E CB -0.470 29.189 29.700 -0.069 0.000 0.790 860 E HN 0.587 nan 8.360 nan 0.000 0.545 861 S N 0.448 115.868 115.700 -0.467 0.000 2.439 861 S HA 0.144 4.611 4.470 -0.004 0.000 0.224 861 S C 2.066 176.405 174.600 -0.434 0.000 1.029 861 S CA 0.531 58.326 58.200 -0.675 0.000 0.946 861 S CB -0.045 62.705 63.200 -0.749 0.000 0.797 861 S HN 0.325 nan 8.310 nan 0.000 0.504 862 I N 0.941 121.306 120.570 -0.341 0.000 2.429 862 I HA 0.024 4.191 4.170 -0.004 0.000 0.247 862 I C 1.951 177.913 176.117 -0.259 0.000 1.099 862 I CA 0.754 61.911 61.300 -0.238 0.000 1.422 862 I CB -0.484 37.380 38.000 -0.227 0.000 1.112 862 I HN 0.142 nan 8.210 nan 0.000 0.430 863 L N 0.812 121.804 121.223 -0.385 0.000 2.056 863 L HA -0.135 4.203 4.340 -0.004 0.000 0.207 863 L C 1.930 178.409 176.870 -0.652 0.000 1.078 863 L CA 1.367 55.863 54.840 -0.574 0.000 0.749 863 L CB -0.612 40.936 42.059 -0.853 0.000 0.901 863 L HN 0.435 nan 8.230 nan 0.000 0.433 864 H N -0.804 118.196 119.070 -0.116 0.000 2.674 864 H HA 0.265 4.819 4.556 -0.004 0.000 0.274 864 H C 0.788 176.069 175.328 -0.078 0.000 1.121 864 H CA 0.522 56.524 56.048 -0.076 0.000 1.132 864 H CB 0.174 29.884 29.762 -0.088 0.000 1.606 864 H HN 0.231 nan 8.280 nan 0.000 0.558 865 R N 1.115 121.590 120.500 -0.042 0.000 3.251 865 R HA -0.162 4.176 4.340 -0.004 0.000 0.249 865 R C -0.342 175.900 176.300 -0.097 0.000 0.949 865 R CA 1.267 57.384 56.100 0.028 0.000 0.645 865 R CB -3.400 27.001 30.300 0.168 0.000 1.065 865 R HN 0.451 nan 8.270 nan 0.000 0.452 866 I N -0.640 119.747 120.570 -0.305 0.000 2.545 866 I HA 0.782 4.950 4.170 -0.004 0.000 0.292 866 I C -0.415 175.375 176.117 -0.544 0.000 1.040 866 I CA -1.602 59.516 61.300 -0.304 0.000 1.068 866 I CB 2.293 40.157 38.000 -0.228 0.000 1.251 866 I HN 0.274 nan 8.210 nan 0.000 0.424 867 Y N 2.700 122.990 120.300 -0.017 0.000 2.457 867 Y HA 0.656 5.205 4.550 -0.002 0.000 0.343 867 Y C 0.189 176.076 175.900 -0.023 0.000 0.994 867 Y CA -0.690 57.408 58.100 -0.004 0.000 1.031 867 Y CB 2.433 40.902 38.460 0.015 0.000 1.246 867 Y HN 0.618 nan 8.280 nan 0.000 0.449 868 T N -3.437 111.172 114.554 0.092 0.000 2.681 868 T HA 0.286 4.633 4.350 -0.004 0.000 0.296 868 T C 0.421 175.144 174.700 0.039 0.000 1.157 868 T CA -0.833 61.267 62.100 -0.000 0.000 1.025 868 T CB 1.311 70.192 68.868 0.022 0.000 1.441 868 T HN 0.637 nan 8.240 nan 0.000 0.504 869 H N 0.457 119.620 119.070 0.154 0.000 2.265 869 H HA -0.088 4.466 4.556 -0.004 0.000 0.295 869 H C 2.239 177.711 175.328 0.241 0.000 1.084 869 H CA 2.110 58.282 56.048 0.206 0.000 1.261 869 H CB -0.164 29.700 29.762 0.171 0.000 1.360 869 H HN 0.472 nan 8.280 nan 0.000 0.487 870 Q N 0.574 120.543 119.800 0.281 0.000 2.170 870 Q HA -0.097 4.241 4.340 -0.004 0.000 0.203 870 Q C 2.477 178.613 176.000 0.227 0.000 0.976 870 Q CA 1.230 57.144 55.803 0.184 0.000 0.858 870 Q CB -0.627 28.186 28.738 0.125 0.000 0.907 870 Q HN 0.535 nan 8.270 nan 0.000 0.433 871 S N 0.629 116.442 115.700 0.189 0.000 2.440 871 S HA -0.180 4.287 4.470 -0.004 0.000 0.238 871 S C 1.319 176.094 174.600 0.291 0.000 1.010 871 S CA 1.338 59.631 58.200 0.156 0.000 0.972 871 S CB -0.019 63.218 63.200 0.062 0.000 0.774 871 S HN 0.170 nan 8.310 nan 0.000 0.501 872 D N 1.529 122.150 120.400 0.368 0.000 2.084 872 D HA -0.005 4.633 4.640 -0.004 0.000 0.199 872 D C 2.270 178.944 176.300 0.623 0.000 0.981 872 D CA 1.363 55.656 54.000 0.490 0.000 0.841 872 D CB -0.898 40.263 40.800 0.602 0.000 0.997 872 D HN 0.258 nan 8.370 nan 0.000 0.454 873 V N 1.789 122.014 119.914 0.517 0.000 2.241 873 V HA -0.340 3.778 4.120 -0.004 0.000 0.256 873 V C 2.219 178.626 176.094 0.521 0.000 1.060 873 V CA 2.429 64.857 62.300 0.213 0.000 1.065 873 V CB -1.034 30.698 31.823 -0.151 0.000 0.685 873 V HN 0.427 nan 8.190 nan 0.000 0.467 874 W N 1.310 122.788 121.300 0.297 0.000 2.286 874 W HA -0.358 4.298 4.660 -0.007 0.000 0.341 874 W C 2.674 179.496 176.519 0.504 0.000 1.359 874 W CA 3.336 60.947 57.345 0.445 0.000 1.269 874 W CB -1.132 28.517 29.460 0.314 0.000 1.123 874 W HN 0.460 nan 8.180 nan 0.000 0.467 875 S N -0.089 116.118 115.700 0.845 0.000 2.440 875 S HA -0.303 4.165 4.470 -0.004 0.000 0.240 875 S C 1.399 176.335 174.600 0.560 0.000 1.014 875 S CA 1.742 60.340 58.200 0.664 0.000 0.980 875 S CB -1.142 62.379 63.200 0.535 0.000 0.775 875 S HN 0.539 nan 8.310 nan 0.000 0.499 876 Y N 2.501 123.095 120.300 0.489 0.000 2.373 876 Y HA 0.183 4.731 4.550 -0.004 0.000 0.293 876 Y C 2.149 178.282 175.900 0.388 0.000 1.129 876 Y CA 0.627 58.995 58.100 0.448 0.000 1.226 876 Y CB -0.828 37.999 38.460 0.611 0.000 1.000 876 Y HN 0.151 nan 8.280 nan 0.000 0.549 877 G N -0.143 108.696 108.800 0.066 0.000 2.396 877 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.214 877 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.214 877 G C 1.550 176.637 174.900 0.312 0.000 1.166 877 G CA 1.053 46.134 45.100 -0.032 0.000 0.793 877 G HN 0.329 nan 8.290 nan 0.000 0.533 878 V N 1.924 122.083 119.914 0.408 0.000 2.594 878 V HA -0.182 3.936 4.120 -0.004 0.000 0.253 878 V C 3.102 179.469 176.094 0.455 0.000 1.069 878 V CA 2.238 64.711 62.300 0.289 0.000 1.082 878 V CB -1.051 30.775 31.823 0.005 0.000 0.680 878 V HN 0.490 nan 8.190 nan 0.000 0.469 879 T N 0.137 114.908 114.554 0.362 0.000 2.698 879 T HA -0.141 4.207 4.350 -0.004 0.000 0.260 879 T C 1.939 176.753 174.700 0.190 0.000 1.044 879 T CA 1.485 63.762 62.100 0.295 0.000 1.149 879 T CB -0.670 68.316 68.868 0.197 0.000 0.864 879 T HN 0.303 nan 8.240 nan 0.000 0.419 880 V N 0.075 119.984 119.914 -0.009 0.000 2.370 880 V HA -0.226 3.891 4.120 -0.004 0.000 0.252 880 V C 2.113 178.305 176.094 0.163 0.000 1.068 880 V CA 1.749 64.043 62.300 -0.011 0.000 1.061 880 V CB -1.085 30.636 31.823 -0.170 0.000 0.656 880 V HN 0.580 nan 8.190 nan 0.000 0.455 881 W N 1.031 122.382 121.300 0.084 0.000 2.379 881 W HA -0.096 4.564 4.660 0.001 0.000 0.307 881 W C 2.498 179.077 176.519 0.100 0.000 1.200 881 W CA 1.803 59.219 57.345 0.118 0.000 1.297 881 W CB -0.132 29.430 29.460 0.170 0.000 1.140 881 W HN 0.239 nan 8.180 nan 0.000 0.507 882 E N 0.166 120.585 120.200 0.366 0.000 2.070 882 E HA -0.286 4.062 4.350 -0.004 0.000 0.197 882 E C 2.118 178.748 176.600 0.050 0.000 1.004 882 E CA 2.085 58.622 56.400 0.227 0.000 0.805 882 E CB -0.795 29.109 29.700 0.339 0.000 0.744 882 E HN 0.381 nan 8.360 nan 0.000 0.451 883 L N 0.199 121.470 121.223 0.080 0.000 1.970 883 L HA -0.244 4.094 4.340 -0.004 0.000 0.212 883 L C 2.664 179.506 176.870 -0.046 0.000 1.071 883 L CA 0.944 55.838 54.840 0.090 0.000 0.751 883 L CB -0.739 41.410 42.059 0.150 0.000 0.889 883 L HN 0.174 nan 8.230 nan 0.000 0.432 884 M N 0.515 120.019 119.600 -0.159 0.000 2.200 884 M HA -0.161 4.317 4.480 -0.004 0.000 0.261 884 M C 2.545 178.436 176.300 -0.681 0.000 1.074 884 M CA 2.532 57.612 55.300 -0.366 0.000 1.098 884 M CB -2.098 30.341 32.600 -0.269 0.000 1.268 884 M HN 0.461 nan 8.290 nan 0.000 0.432 885 T N -2.126 112.005 114.554 -0.704 0.000 3.118 885 T HA -0.132 4.216 4.350 -0.004 0.000 0.269 885 T C 0.210 174.712 174.700 -0.330 0.000 1.166 885 T CA 0.086 61.770 62.100 -0.693 0.000 1.073 885 T CB -1.038 67.147 68.868 -1.137 0.000 0.884 885 T HN 0.261 nan 8.240 nan 0.000 0.550 886 F N 1.046 120.909 119.950 -0.145 0.000 2.803 886 F HA -0.034 4.491 4.527 -0.003 0.000 0.323 886 F C 1.378 177.148 175.800 -0.051 0.000 1.033 886 F CA 0.454 58.422 58.000 -0.054 0.000 1.066 886 F CB -2.258 36.718 39.000 -0.040 0.000 1.283 886 F HN 0.552 nan 8.300 nan 0.000 0.816 887 G N 0.202 109.073 108.800 0.118 0.000 2.212 887 G HA2 -0.326 3.632 3.960 -0.004 0.000 0.267 887 G HA3 -0.326 3.632 3.960 -0.004 0.000 0.267 887 G C 0.521 175.485 174.900 0.106 0.000 1.002 887 G CA 0.498 45.672 45.100 0.124 0.000 0.729 887 G HN 0.822 nan 8.290 nan 0.000 0.517 888 S N 0.586 116.280 115.700 -0.009 0.000 2.509 888 S HA 0.227 4.694 4.470 -0.004 0.000 0.287 888 S C 0.886 175.606 174.600 0.199 0.000 1.248 888 S CA 0.149 58.356 58.200 0.012 0.000 1.089 888 S CB 0.893 63.998 63.200 -0.159 0.000 0.900 888 S HN 0.586 nan 8.310 nan 0.000 0.496 889 K N 4.702 125.263 120.400 0.268 0.000 2.527 889 K HA 0.014 4.332 4.320 -0.004 0.000 0.278 889 K C -2.330 174.558 176.600 0.481 0.000 0.981 889 K CA -0.962 55.551 56.287 0.376 0.000 1.009 889 K CB 0.231 32.894 32.500 0.272 0.000 0.895 889 K HN 0.272 nan 8.250 nan 0.000 0.493 890 P HA 0.064 nan 4.420 nan 0.000 0.285 890 P C -0.957 176.403 177.300 0.100 0.000 1.259 890 P CA -0.089 63.014 63.100 0.006 0.000 0.794 890 P CB 0.337 31.840 31.700 -0.329 0.000 0.940 891 Y N -1.337 118.807 120.300 -0.260 0.000 4.916 891 Y HA -0.306 4.240 4.550 -0.006 0.000 0.247 891 Y C 0.888 176.745 175.900 -0.071 0.000 0.962 891 Y CA 1.275 59.262 58.100 -0.188 0.000 1.933 891 Y CB -2.996 35.311 38.460 -0.255 0.000 1.451 891 Y HN 0.374 nan 8.280 nan 0.000 0.539 892 D N 0.312 120.780 120.400 0.113 0.000 2.860 892 D HA 0.193 4.831 4.640 -0.004 0.000 0.210 892 D C 1.502 177.843 176.300 0.068 0.000 1.139 892 D CA 3.091 57.150 54.000 0.098 0.000 0.821 892 D CB 0.169 41.032 40.800 0.106 0.000 1.196 892 D HN 0.746 nan 8.370 nan 0.000 0.522 893 G N 2.537 111.372 108.800 0.058 0.000 2.708 893 G HA2 -0.331 3.626 3.960 -0.004 0.000 0.229 893 G HA3 -0.331 3.626 3.960 -0.004 0.000 0.229 893 G C 0.767 175.688 174.900 0.035 0.000 1.236 893 G CA 0.227 45.351 45.100 0.041 0.000 0.749 893 G HN 0.706 nan 8.290 nan 0.000 0.515 894 I N 3.955 124.550 120.570 0.042 0.000 2.741 894 I HA 0.214 4.382 4.170 -0.004 0.000 0.288 894 I C -1.636 174.493 176.117 0.020 0.000 1.192 894 I CA -1.262 60.059 61.300 0.035 0.000 1.426 894 I CB 0.602 38.640 38.000 0.064 0.000 1.367 894 I HN 0.072 nan 8.210 nan 0.000 0.563 895 P HA 0.113 nan 4.420 nan 0.000 0.274 895 P C -0.062 177.218 177.300 -0.033 0.000 1.231 895 P CA -0.342 62.753 63.100 -0.008 0.000 0.790 895 P CB 0.968 32.663 31.700 -0.008 0.000 0.951 896 A N 1.333 124.126 122.820 -0.045 0.000 2.278 896 A HA 0.005 4.323 4.320 -0.004 0.000 0.212 896 A C 1.690 179.227 177.584 -0.079 0.000 1.213 896 A CA 0.910 52.896 52.037 -0.085 0.000 0.840 896 A CB -1.086 17.866 19.000 -0.079 0.000 0.866 896 A HN 0.533 nan 8.150 nan 0.000 0.489 897 S N -1.734 113.934 115.700 -0.054 0.000 2.528 897 S HA 0.188 4.655 4.470 -0.004 0.000 0.219 897 S C 1.336 175.902 174.600 -0.055 0.000 0.985 897 S CA 1.057 59.227 58.200 -0.050 0.000 0.914 897 S CB 0.085 63.264 63.200 -0.034 0.000 0.776 897 S HN 0.689 nan 8.310 nan 0.000 0.526 898 E N 1.272 121.438 120.200 -0.057 0.000 2.447 898 E HA 0.380 4.727 4.350 -0.004 0.000 0.204 898 E C 1.667 178.227 176.600 -0.067 0.000 0.977 898 E CA 0.345 56.715 56.400 -0.050 0.000 0.950 898 E CB -0.619 29.062 29.700 -0.031 0.000 0.975 898 E HN 0.422 nan 8.360 nan 0.000 0.496 899 I N 2.719 123.226 120.570 -0.104 0.000 2.147 899 I HA -0.371 3.797 4.170 -0.004 0.000 0.245 899 I C 2.821 178.868 176.117 -0.117 0.000 1.059 899 I CA 2.628 63.834 61.300 -0.158 0.000 1.320 899 I CB -1.202 36.626 38.000 -0.286 0.000 1.021 899 I HN 0.509 nan 8.210 nan 0.000 0.415 900 S N 0.263 115.893 115.700 -0.117 0.000 2.343 900 S HA -0.168 4.300 4.470 -0.004 0.000 0.219 900 S C 2.083 176.643 174.600 -0.067 0.000 1.033 900 S CA 1.579 59.716 58.200 -0.106 0.000 1.014 900 S CB -0.939 62.190 63.200 -0.118 0.000 0.915 900 S HN 0.409 nan 8.310 nan 0.000 0.435 901 S N 2.630 118.296 115.700 -0.057 0.000 2.423 901 S HA -0.068 4.400 4.470 -0.004 0.000 0.238 901 S C 1.844 176.432 174.600 -0.021 0.000 1.028 901 S CA 1.624 59.803 58.200 -0.036 0.000 1.000 901 S CB -0.807 62.373 63.200 -0.032 0.000 0.797 901 S HN 0.801 nan 8.310 nan 0.000 0.487 902 I N -2.821 117.738 120.570 -0.019 0.000 3.708 902 I HA 0.188 4.355 4.170 -0.004 0.000 0.302 902 I C 1.575 177.703 176.117 0.017 0.000 1.255 902 I CA 0.224 61.526 61.300 0.002 0.000 1.362 902 I CB -0.185 37.823 38.000 0.013 0.000 1.100 902 I HN 0.050 nan 8.210 nan 0.000 0.434 903 L N 1.839 123.070 121.223 0.014 0.000 2.109 903 L HA -0.060 4.278 4.340 -0.004 0.000 0.207 903 L C 2.546 179.446 176.870 0.050 0.000 1.086 903 L CA 1.823 56.696 54.840 0.054 0.000 0.760 903 L CB -0.719 41.372 42.059 0.055 0.000 0.910 903 L HN 0.249 nan 8.230 nan 0.000 0.437 904 E N -0.224 119.986 120.200 0.016 0.000 2.058 904 E HA -0.252 4.096 4.350 -0.004 0.000 0.194 904 E C 2.233 178.847 176.600 0.023 0.000 0.997 904 E CA 1.572 57.981 56.400 0.015 0.000 0.801 904 E CB -0.330 29.367 29.700 -0.005 0.000 0.746 904 E HN 0.519 nan 8.360 nan 0.000 0.450 905 K N 0.816 121.227 120.400 0.018 0.000 2.515 905 K HA 0.050 4.367 4.320 -0.004 0.000 0.196 905 K C 1.288 177.905 176.600 0.027 0.000 1.038 905 K CA 0.986 57.283 56.287 0.018 0.000 0.967 905 K CB -0.815 31.692 32.500 0.012 0.000 0.780 905 K HN 0.380 nan 8.250 nan 0.000 0.483 906 G N 0.839 109.663 108.800 0.040 0.000 2.356 906 G HA2 -0.127 3.831 3.960 -0.004 0.000 0.233 906 G HA3 -0.127 3.831 3.960 -0.004 0.000 0.233 906 G C -0.628 174.298 174.900 0.043 0.000 1.105 906 G CA -0.040 45.091 45.100 0.051 0.000 0.861 906 G HN 0.410 nan 8.290 nan 0.000 0.493 907 E N 0.239 120.464 120.200 0.041 0.000 2.197 907 E HA 0.585 4.932 4.350 -0.004 0.000 0.281 907 E C 0.704 177.304 176.600 0.001 0.000 0.995 907 E CA -0.368 56.044 56.400 0.020 0.000 0.808 907 E CB 1.307 31.022 29.700 0.026 0.000 1.093 907 E HN 0.390 nan 8.360 nan 0.000 0.394 908 R N 1.362 121.831 120.500 -0.052 0.000 2.922 908 R HA 0.528 4.866 4.340 -0.004 0.000 0.256 908 R C -0.458 175.655 176.300 -0.312 0.000 1.138 908 R CA -1.214 54.796 56.100 -0.149 0.000 0.995 908 R CB 0.319 30.650 30.300 0.051 0.000 1.226 908 R HN 0.231 nan 8.270 nan 0.000 0.481 909 L N 2.941 123.853 121.223 -0.519 0.000 2.350 909 L HA 0.400 4.738 4.340 -0.004 0.000 0.275 909 L C -1.713 175.128 176.870 -0.048 0.000 1.099 909 L CA -1.452 52.983 54.840 -0.674 0.000 0.808 909 L CB 0.025 41.236 42.059 -1.412 0.000 1.149 909 L HN 0.377 nan 8.230 nan 0.000 0.442 910 P HA -0.062 nan 4.420 nan 0.000 0.271 910 P C -0.823 176.639 177.300 0.269 0.000 1.238 910 P CA -0.539 62.668 63.100 0.177 0.000 0.794 910 P CB 0.548 32.303 31.700 0.092 0.000 0.959 911 Q N 1.269 120.905 119.800 -0.273 0.000 2.311 911 Q HA 0.165 4.503 4.340 -0.004 0.000 0.272 911 Q C -2.049 173.816 176.000 -0.225 0.000 1.012 911 Q CA -1.530 53.771 55.803 -0.836 0.000 0.891 911 Q CB -0.130 27.979 28.738 -1.049 0.000 1.201 911 Q HN 0.261 nan 8.270 nan 0.000 0.391 912 P HA 0.044 nan 4.420 nan 0.000 0.266 912 P C -2.283 174.919 177.300 -0.164 0.000 1.215 912 P CA -0.973 62.028 63.100 -0.165 0.000 0.763 912 P CB 0.702 32.287 31.700 -0.191 0.000 0.806 913 P HA -0.175 nan 4.420 nan 0.000 0.223 913 P C 0.962 178.210 177.300 -0.088 0.000 1.140 913 P CA 1.155 64.194 63.100 -0.101 0.000 0.783 913 P CB -0.252 31.404 31.700 -0.075 0.000 0.759 914 I N -5.088 115.411 120.570 -0.119 0.000 4.181 914 I HA 0.179 4.347 4.170 -0.004 0.000 0.331 914 I C -0.101 175.981 176.117 -0.058 0.000 1.312 914 I CA 0.006 61.254 61.300 -0.087 0.000 1.146 914 I CB 0.136 38.051 38.000 -0.143 0.000 1.074 914 I HN -0.308 nan 8.210 nan 0.000 0.402 915 C N 3.763 123.019 119.300 -0.073 0.000 2.482 915 C HA 0.353 4.811 4.460 -0.004 0.000 0.378 915 C C 1.257 176.237 174.990 -0.016 0.000 1.284 915 C CA -0.224 58.780 59.018 -0.023 0.000 1.826 915 C CB -0.199 27.538 27.740 -0.004 0.000 2.473 915 C HN 0.572 nan 8.230 nan 0.000 0.562 916 T N 1.266 115.839 114.554 0.033 0.000 2.860 916 T HA 0.121 4.468 4.350 -0.004 0.000 0.299 916 T C 1.048 175.762 174.700 0.024 0.000 1.045 916 T CA -0.557 61.565 62.100 0.037 0.000 1.071 916 T CB 0.475 69.403 68.868 0.099 0.000 0.985 916 T HN 0.497 nan 8.240 nan 0.000 0.537 917 I N 0.711 121.289 120.570 0.013 0.000 3.164 917 I HA -0.043 4.124 4.170 -0.004 0.000 0.278 917 I C 0.886 177.016 176.117 0.021 0.000 1.320 917 I CA 1.145 62.465 61.300 0.033 0.000 1.422 917 I CB -0.838 37.173 38.000 0.018 0.000 1.066 917 I HN 0.673 nan 8.210 nan 0.000 0.503 918 D N -0.856 119.519 120.400 -0.041 0.000 2.232 918 D HA -0.052 4.586 4.640 -0.004 0.000 0.220 918 D C 2.263 178.457 176.300 -0.177 0.000 0.982 918 D CA 1.290 55.190 54.000 -0.166 0.000 0.892 918 D CB -0.272 40.310 40.800 -0.364 0.000 1.040 918 D HN 0.113 nan 8.370 nan 0.000 0.463 919 V N 0.827 120.656 119.914 -0.142 0.000 2.231 919 V HA -0.337 3.781 4.120 -0.004 0.000 0.250 919 V C 2.130 178.225 176.094 0.001 0.000 1.058 919 V CA 1.834 64.099 62.300 -0.058 0.000 1.022 919 V CB -0.692 31.180 31.823 0.082 0.000 0.640 919 V HN 0.248 nan 8.190 nan 0.000 0.445 920 Y N -0.156 120.098 120.300 -0.076 0.000 2.096 920 Y HA -0.340 4.207 4.550 -0.005 0.000 0.278 920 Y C 2.563 178.369 175.900 -0.156 0.000 1.192 920 Y CA 2.078 60.130 58.100 -0.079 0.000 1.143 920 Y CB -0.348 38.089 38.460 -0.038 0.000 0.963 920 Y HN 0.133 nan 8.280 nan 0.000 0.505 921 M N -0.349 119.183 119.600 -0.114 0.000 2.260 921 M HA -0.242 4.236 4.480 -0.004 0.000 0.261 921 M C 2.043 178.148 176.300 -0.325 0.000 1.066 921 M CA 1.538 56.703 55.300 -0.224 0.000 1.082 921 M CB -1.135 31.383 32.600 -0.138 0.000 1.388 921 M HN 0.409 nan 8.290 nan 0.000 0.419 922 I N -1.792 118.589 120.570 -0.316 0.000 3.030 922 I HA -0.176 3.992 4.170 -0.004 0.000 0.270 922 I C 2.270 178.129 176.117 -0.430 0.000 1.211 922 I CA 0.277 61.382 61.300 -0.326 0.000 1.479 922 I CB -0.247 37.560 38.000 -0.322 0.000 1.105 922 I HN 0.220 nan 8.210 nan 0.000 0.447 923 M N 0.468 119.735 119.600 -0.555 0.000 2.064 923 M HA -0.139 4.339 4.480 -0.004 0.000 0.260 923 M C 2.533 177.820 176.300 -1.689 0.000 1.073 923 M CA 1.594 56.324 55.300 -0.949 0.000 1.124 923 M CB -0.515 31.627 32.600 -0.764 0.000 1.326 923 M HN 0.052 nan 8.290 nan 0.000 0.410 924 V N 0.897 119.996 119.914 -1.358 0.000 2.220 924 V HA -0.374 3.744 4.120 -0.004 0.000 0.250 924 V C 2.337 177.985 176.094 -0.743 0.000 1.056 924 V CA 2.391 64.094 62.300 -0.995 0.000 1.016 924 V CB -0.924 30.506 31.823 -0.654 0.000 0.639 924 V HN 0.471 nan 8.190 nan 0.000 0.446 925 K N -0.875 119.209 120.400 -0.526 0.000 2.117 925 K HA -0.320 3.998 4.320 -0.004 0.000 0.215 925 K C 2.094 178.515 176.600 -0.299 0.000 1.053 925 K CA 2.494 58.586 56.287 -0.324 0.000 0.935 925 K CB -0.606 31.731 32.500 -0.270 0.000 0.719 925 K HN 0.630 nan 8.250 nan 0.000 0.460 926 C N -0.416 118.587 119.300 -0.496 0.000 2.411 926 C HA -0.119 4.339 4.460 -0.004 0.000 0.279 926 C C 1.226 176.170 174.990 -0.078 0.000 1.288 926 C CA 0.218 59.035 59.018 -0.335 0.000 1.764 926 C CB -0.990 26.454 27.740 -0.494 0.000 1.974 926 C HN 0.576 nan 8.230 nan 0.000 0.498 927 W N 0.270 121.411 121.300 -0.266 0.000 3.221 927 W HA 0.445 5.104 4.660 -0.002 0.000 0.436 927 W C 0.132 176.691 176.519 0.068 0.000 0.913 927 W CA -0.905 56.205 57.345 -0.392 0.000 2.004 927 W CB -1.454 27.403 29.460 -1.005 0.000 1.007 927 W HN 0.317 nan 8.180 nan 0.000 0.838 928 M N 1.020 120.783 119.600 0.272 0.000 2.120 928 M HA 0.098 4.575 4.480 -0.004 0.000 0.354 928 M C 1.446 177.895 176.300 0.248 0.000 1.287 928 M CA -0.342 55.075 55.300 0.194 0.000 1.103 928 M CB 1.759 34.409 32.600 0.083 0.000 1.623 928 M HN -0.179 nan 8.290 nan 0.000 0.471 929 I N 0.709 121.405 120.570 0.210 0.000 2.300 929 I HA -0.233 3.935 4.170 -0.004 0.000 0.252 929 I C 1.056 177.232 176.117 0.098 0.000 1.119 929 I CA 1.437 62.825 61.300 0.148 0.000 1.384 929 I CB -0.698 37.359 38.000 0.096 0.000 1.062 929 I HN 0.698 nan 8.210 nan 0.000 0.426 930 D N 1.171 121.622 120.400 0.085 0.000 2.346 930 D HA 0.171 4.809 4.640 -0.004 0.000 0.260 930 D C 1.054 177.395 176.300 0.070 0.000 1.252 930 D CA 0.302 54.336 54.000 0.057 0.000 0.895 930 D CB 1.578 42.402 40.800 0.040 0.000 1.097 930 D HN 0.160 nan 8.370 nan 0.000 0.489 931 A N 4.196 127.052 122.820 0.060 0.000 1.897 931 A HA -0.135 4.183 4.320 -0.004 0.000 0.215 931 A C 1.717 179.335 177.584 0.057 0.000 1.181 931 A CA 0.900 52.978 52.037 0.070 0.000 0.620 931 A CB 0.102 19.132 19.000 0.051 0.000 0.821 931 A HN 0.553 nan 8.150 nan 0.000 0.443 932 D N -0.797 119.627 120.400 0.041 0.000 2.349 932 D HA 0.014 4.652 4.640 -0.004 0.000 0.224 932 D C 1.926 178.237 176.300 0.017 0.000 1.029 932 D CA 0.812 54.831 54.000 0.032 0.000 0.879 932 D CB 0.317 41.134 40.800 0.028 0.000 0.906 932 D HN 0.403 nan 8.370 nan 0.000 0.528 933 S N 0.256 115.969 115.700 0.021 0.000 2.329 933 S HA -0.053 4.414 4.470 -0.004 0.000 0.215 933 S C 0.997 175.593 174.600 -0.007 0.000 1.031 933 S CA 0.411 58.616 58.200 0.009 0.000 0.985 933 S CB 0.239 63.450 63.200 0.020 0.000 0.917 933 S HN 0.140 nan 8.310 nan 0.000 0.441 934 R N 1.881 122.383 120.500 0.003 0.000 2.919 934 R HA 0.111 4.449 4.340 -0.004 0.000 0.271 934 R C -2.536 173.730 176.300 -0.057 0.000 0.995 934 R CA -0.514 55.569 56.100 -0.028 0.000 1.158 934 R CB -0.661 29.644 30.300 0.008 0.000 1.071 934 R HN 0.304 nan 8.270 nan 0.000 0.476 935 P HA 0.076 nan 4.420 nan 0.000 0.280 935 P C -0.816 176.383 177.300 -0.168 0.000 1.244 935 P CA -0.073 62.960 63.100 -0.112 0.000 0.784 935 P CB 0.730 32.360 31.700 -0.117 0.000 0.913 936 K N 2.390 122.720 120.400 -0.116 0.000 2.219 936 K HA 0.149 4.467 4.320 -0.004 0.000 0.258 936 K C 0.990 177.503 176.600 -0.144 0.000 1.008 936 K CA -0.031 56.188 56.287 -0.114 0.000 0.928 936 K CB 0.089 32.575 32.500 -0.023 0.000 0.983 936 K HN 0.417 nan 8.250 nan 0.000 0.484 937 F N 1.709 121.661 119.950 0.003 0.000 2.333 937 F HA -0.241 4.283 4.527 -0.004 0.000 0.300 937 F C 2.750 178.546 175.800 -0.008 0.000 1.083 937 F CA 1.666 59.646 58.000 -0.033 0.000 1.395 937 F CB -0.474 38.494 39.000 -0.052 0.000 1.056 937 F HN 0.687 nan 8.300 nan 0.000 0.529 938 R N 1.057 121.640 120.500 0.139 0.000 2.103 938 R HA -0.240 4.098 4.340 -0.004 0.000 0.234 938 R C 1.900 178.242 176.300 0.070 0.000 1.132 938 R CA 2.177 58.332 56.100 0.091 0.000 0.925 938 R CB -1.757 28.575 30.300 0.053 0.000 0.842 938 R HN 0.507 nan 8.270 nan 0.000 0.430 939 E N 0.934 121.153 120.200 0.032 0.000 2.023 939 E HA -0.167 4.181 4.350 -0.004 0.000 0.196 939 E C 2.362 178.980 176.600 0.030 0.000 1.003 939 E CA 1.348 57.754 56.400 0.009 0.000 0.809 939 E CB -0.502 29.180 29.700 -0.029 0.000 0.755 939 E HN 0.478 nan 8.360 nan 0.000 0.449 940 L N 0.966 122.220 121.223 0.051 0.000 2.011 940 L HA -0.293 4.044 4.340 -0.004 0.000 0.225 940 L C 2.686 179.729 176.870 0.288 0.000 1.084 940 L CA 1.614 56.557 54.840 0.172 0.000 0.791 940 L CB -0.743 41.452 42.059 0.226 0.000 0.898 940 L HN 0.223 nan 8.230 nan 0.000 0.440 941 I N -0.824 119.883 120.570 0.228 0.000 2.454 941 I HA -0.280 3.887 4.170 -0.004 0.000 0.254 941 I C 2.374 178.587 176.117 0.159 0.000 1.156 941 I CA 1.148 62.574 61.300 0.210 0.000 1.433 941 I CB -0.356 37.726 38.000 0.137 0.000 1.082 941 I HN 0.252 nan 8.210 nan 0.000 0.432 942 I N 0.734 121.365 120.570 0.102 0.000 2.090 942 I HA -0.232 3.936 4.170 -0.004 0.000 0.236 942 I C 2.736 178.883 176.117 0.050 0.000 1.064 942 I CA 1.411 62.748 61.300 0.061 0.000 1.324 942 I CB -0.482 37.535 38.000 0.029 0.000 1.044 942 I HN 0.189 nan 8.210 nan 0.000 0.399 943 E N 0.795 120.992 120.200 -0.005 0.000 2.031 943 E HA -0.200 4.147 4.350 -0.004 0.000 0.193 943 E C 2.157 178.740 176.600 -0.029 0.000 0.994 943 E CA 1.477 57.827 56.400 -0.083 0.000 0.800 943 E CB -0.559 28.993 29.700 -0.245 0.000 0.752 943 E HN 0.362 nan 8.360 nan 0.000 0.447 944 F N 1.718 121.702 119.950 0.055 0.000 2.346 944 F HA -0.129 4.395 4.527 -0.004 0.000 0.301 944 F C 2.455 178.307 175.800 0.086 0.000 1.070 944 F CA 0.826 58.876 58.000 0.084 0.000 1.407 944 F CB -0.258 38.811 39.000 0.115 0.000 1.072 944 F HN -0.100 nan 8.300 nan 0.000 0.543 945 S N -0.776 115.069 115.700 0.242 0.000 2.446 945 S HA -0.057 4.410 4.470 -0.004 0.000 0.225 945 S C 2.387 177.067 174.600 0.134 0.000 1.016 945 S CA 0.989 59.286 58.200 0.162 0.000 0.943 945 S CB -0.208 63.061 63.200 0.116 0.000 0.786 945 S HN 0.466 nan 8.310 nan 0.000 0.508 946 K N 1.912 122.390 120.400 0.131 0.000 1.995 946 K HA 0.179 4.497 4.320 -0.004 0.000 0.207 946 K C 1.904 178.626 176.600 0.204 0.000 1.041 946 K CA 1.407 57.770 56.287 0.127 0.000 0.942 946 K CB -1.250 31.310 32.500 0.099 0.000 0.731 946 K HN 0.302 nan 8.250 nan 0.000 0.439 947 M N 0.554 120.329 119.600 0.293 0.000 2.146 947 M HA -0.237 4.240 4.480 -0.004 0.000 0.256 947 M C 2.685 179.173 176.300 0.312 0.000 1.075 947 M CA 1.941 57.558 55.300 0.528 0.000 1.082 947 M CB -0.568 32.282 32.600 0.416 0.000 1.355 947 M HN 0.536 nan 8.290 nan 0.000 0.402 948 A N 0.625 123.581 122.820 0.227 0.000 1.898 948 A HA -0.150 4.167 4.320 -0.004 0.000 0.216 948 A C 2.409 180.028 177.584 0.059 0.000 1.181 948 A CA 2.488 54.602 52.037 0.129 0.000 0.620 948 A CB -1.143 17.930 19.000 0.122 0.000 0.819 948 A HN 0.526 nan 8.150 nan 0.000 0.442 949 R N -0.205 120.334 120.500 0.065 0.000 2.198 949 R HA -0.189 4.149 4.340 -0.004 0.000 0.258 949 R C 0.867 177.154 176.300 -0.022 0.000 1.173 949 R CA 2.124 58.238 56.100 0.023 0.000 0.991 949 R CB -1.092 29.229 30.300 0.034 0.000 0.879 949 R HN 0.635 nan 8.270 nan 0.000 0.460 950 D N -1.791 118.578 120.400 -0.052 0.000 2.330 950 D HA 0.179 4.817 4.640 -0.004 0.000 0.249 950 D C -2.193 174.009 176.300 -0.162 0.000 1.306 950 D CA -1.570 52.352 54.000 -0.131 0.000 0.956 950 D CB 1.879 42.558 40.800 -0.202 0.000 1.261 950 D HN 0.114 nan 8.370 nan 0.000 0.544 951 P HA -0.189 nan 4.420 nan 0.000 0.210 951 P C 1.644 178.899 177.300 -0.075 0.000 1.191 951 P CA 1.775 64.841 63.100 -0.056 0.000 0.917 951 P CB 0.139 31.796 31.700 -0.071 0.000 0.778 952 Q N 0.230 119.977 119.800 -0.087 0.000 2.224 952 Q HA -0.317 4.021 4.340 -0.004 0.000 0.213 952 Q C 2.462 178.410 176.000 -0.086 0.000 0.998 952 Q CA 3.602 59.362 55.803 -0.072 0.000 0.895 952 Q CB -2.250 26.445 28.738 -0.072 0.000 0.926 952 Q HN 0.483 nan 8.270 nan 0.000 0.417 953 R N -0.925 119.464 120.500 -0.185 0.000 2.235 953 R HA 0.062 4.400 4.340 -0.004 0.000 0.213 953 R C 1.931 178.149 176.300 -0.137 0.000 1.059 953 R CA 1.481 57.439 56.100 -0.236 0.000 0.997 953 R CB -0.849 29.206 30.300 -0.409 0.000 0.884 953 R HN 0.913 nan 8.270 nan 0.000 0.462 954 Y N -1.134 119.171 120.300 0.009 0.000 2.442 954 Y HA 0.448 4.996 4.550 -0.003 0.000 0.250 954 Y C 0.460 176.372 175.900 0.020 0.000 1.113 954 Y CA -0.552 57.559 58.100 0.018 0.000 1.273 954 Y CB 0.812 39.292 38.460 0.033 0.000 1.138 954 Y HN 0.017 nan 8.280 nan 0.000 0.522 955 L N 0.197 121.506 121.223 0.144 0.000 2.376 955 L HA 0.704 5.042 4.340 -0.004 0.000 0.258 955 L C -1.364 175.533 176.870 0.046 0.000 1.013 955 L CA -1.246 53.645 54.840 0.084 0.000 0.822 955 L CB 2.815 44.922 42.059 0.080 0.000 1.388 955 L HN -0.432 nan 8.230 nan 0.000 0.413 956 V N 2.543 122.477 119.914 0.032 0.000 2.610 956 V HA 0.505 4.623 4.120 -0.004 0.000 0.298 956 V C -0.667 175.452 176.094 0.041 0.000 1.067 956 V CA -0.162 62.155 62.300 0.028 0.000 0.894 956 V CB 1.784 33.618 31.823 0.019 0.000 1.015 956 V HN 0.576 nan 8.190 nan 0.000 0.432 957 I N 1.855 122.458 120.570 0.056 0.000 3.722 957 I HA 0.533 4.701 4.170 -0.004 0.000 0.285 957 I C -0.305 175.845 176.117 0.055 0.000 1.140 957 I CA -1.115 60.236 61.300 0.086 0.000 1.178 957 I CB 0.739 38.836 38.000 0.161 0.000 1.359 957 I HN 0.297 nan 8.210 nan 0.000 0.456 958 Q N 2.327 122.159 119.800 0.054 0.000 2.262 958 Q HA 0.421 4.759 4.340 -0.004 0.000 0.272 958 Q C 0.313 176.323 176.000 0.017 0.000 1.076 958 Q CA 0.661 56.480 55.803 0.028 0.000 0.905 958 Q CB -0.469 28.279 28.738 0.018 0.000 1.182 958 Q HN 0.830 nan 8.270 nan 0.000 0.390 959 G N 2.127 110.932 108.800 0.009 0.000 3.226 959 G HA2 -0.313 3.644 3.960 -0.004 0.000 0.668 959 G HA3 -0.313 3.644 3.960 -0.004 0.000 0.668 959 G C 0.273 175.170 174.900 -0.004 0.000 1.647 959 G CA -0.141 44.959 45.100 0.001 0.000 1.202 959 G HN 0.813 nan 8.290 nan 0.000 0.598 960 D N 0.855 121.247 120.400 -0.012 0.000 2.644 960 D HA 0.544 5.181 4.640 -0.004 0.000 0.252 960 D C 1.021 177.305 176.300 -0.027 0.000 1.254 960 D CA 2.171 56.158 54.000 -0.023 0.000 0.884 960 D CB -0.719 40.066 40.800 -0.026 0.000 1.034 960 D HN 1.257 nan 8.370 nan 0.000 0.473 961 E N 0.000 120.189 120.200 -0.019 0.000 2.725 961 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 961 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 961 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 961 E HN 0.000 nan 8.360 nan 0.000 0.440