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 2rgp_1_A DATA FIRST_RESID 702 DATA SEQUENCE ALLRILKETE FKKIKVLGSG AFGTVYKGLW IPXXXXVKIP VAIKELRXXX DATA SEQUENCE XXKANKEILD EAYVMASVDN PHVCRLLGIC LTSTVQLITQ LMPFGCLLDY DATA SEQUENCE VREHKDNIGS QYLLNWCVQI AKGMNYLEDR RLVHRDLAAR NVLVKTPQHV DATA SEQUENCE KITDFGLAKL LGAEEKXXXX XXXXVPIKWM ALESILHRIY THQSDVWSYG DATA SEQUENCE VTVWELMTFG SKPYDGIPAS EISSILEKGE RLPQPPICTI DVYMIMVKCW DATA SEQUENCE MIDADSRPKF RELIIEFSKM ARDPQRYLVI QGDERMXXXX XXXXNFYRAL DATA SEQUENCE MDXXXXXXVV DADEY 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 702 A HA 0.000 nan 4.320 nan 0.000 0.244 702 A C 0.000 177.647 177.584 0.105 0.000 1.274 702 A CA 0.000 52.098 52.037 0.102 0.000 0.836 702 A CB 0.000 19.058 19.000 0.097 0.000 0.831 703 L N 1.435 122.735 121.223 0.129 0.000 2.056 703 L HA 0.230 4.570 4.340 -0.000 0.000 0.207 703 L C 0.639 177.523 176.870 0.025 0.000 1.078 703 L CA 2.044 56.927 54.840 0.072 0.000 0.749 703 L CB -0.318 41.782 42.059 0.067 0.000 0.901 703 L HN 0.778 nan 8.230 nan 0.000 0.433 704 L N 1.029 122.304 121.223 0.086 0.000 2.301 704 L HA 0.371 4.711 4.340 -0.000 0.000 0.278 704 L C -0.189 176.701 176.870 0.033 0.000 1.022 704 L CA -0.247 54.615 54.840 0.035 0.000 0.854 704 L CB 0.558 42.679 42.059 0.102 0.000 1.226 704 L HN 0.062 nan 8.230 nan 0.000 0.429 705 R N 5.574 126.070 120.500 -0.008 0.000 2.347 705 R HA 0.356 4.696 4.340 -0.000 0.000 0.304 705 R C -0.560 175.727 176.300 -0.022 0.000 1.072 705 R CA -0.490 55.620 56.100 0.017 0.000 0.980 705 R CB 0.698 31.029 30.300 0.052 0.000 0.986 705 R HN 0.486 nan 8.270 nan 0.000 0.448 706 I N 5.894 126.479 120.570 0.025 0.000 2.281 706 I HA 0.121 4.291 4.170 -0.000 0.000 0.293 706 I C 0.412 176.562 176.117 0.056 0.000 1.085 706 I CA -0.145 61.166 61.300 0.019 0.000 1.257 706 I CB -0.028 37.994 38.000 0.037 0.000 1.430 706 I HN 0.436 nan 8.210 nan 0.000 0.489 707 L N 6.277 127.518 121.223 0.029 0.000 2.350 707 L HA 0.335 4.675 4.340 -0.000 0.000 0.275 707 L C 0.770 177.776 176.870 0.228 0.000 1.099 707 L CA -0.701 54.224 54.840 0.141 0.000 0.808 707 L CB 0.667 42.744 42.059 0.031 0.000 1.149 707 L HN 0.457 nan 8.230 nan 0.000 0.442 708 K N 1.495 122.047 120.400 0.253 0.000 2.218 708 K HA 0.049 4.369 4.320 -0.000 0.000 0.276 708 K C 0.727 177.451 176.600 0.206 0.000 1.022 708 K CA -0.319 56.079 56.287 0.185 0.000 0.946 708 K CB 1.188 33.760 32.500 0.121 0.000 1.000 708 K HN 0.526 nan 8.250 nan 0.000 0.468 709 E N 1.121 121.366 120.200 0.074 0.000 2.396 709 E HA -0.185 4.165 4.350 -0.000 0.000 0.200 709 E C 0.937 177.319 176.600 -0.363 0.000 1.023 709 E CA 1.497 57.788 56.400 -0.181 0.000 0.857 709 E CB 0.201 29.825 29.700 -0.126 0.000 0.775 709 E HN 0.716 nan 8.360 nan 0.000 0.525 710 T N -3.658 110.813 114.554 -0.139 0.000 3.044 710 T HA 0.118 4.468 4.350 -0.000 0.000 0.250 710 T C 1.311 175.990 174.700 -0.036 0.000 1.081 710 T CA -0.055 61.975 62.100 -0.117 0.000 1.040 710 T CB 0.179 69.016 68.868 -0.050 0.000 0.962 710 T HN 0.116 nan 8.240 nan 0.000 0.506 711 E N 0.631 120.892 120.200 0.103 0.000 2.208 711 E HA 0.166 4.516 4.350 -0.000 0.000 0.193 711 E C 0.133 176.976 176.600 0.405 0.000 0.988 711 E CA 0.536 57.095 56.400 0.265 0.000 0.828 711 E CB 0.027 29.999 29.700 0.454 0.000 0.763 711 E HN 0.789 nan 8.360 nan 0.000 0.478 712 F N 0.227 120.288 119.950 0.185 0.000 2.631 712 F HA 0.591 5.118 4.527 -0.000 0.000 0.328 712 F C -1.090 174.744 175.800 0.055 0.000 1.067 712 F CA -1.600 56.499 58.000 0.164 0.000 0.969 712 F CB 1.129 40.209 39.000 0.132 0.000 1.332 712 F HN -0.345 nan 8.300 nan 0.000 0.490 713 K N 0.765 121.225 120.400 0.100 0.000 2.550 713 K HA 0.443 4.763 4.320 -0.000 0.000 0.252 713 K C -1.938 174.692 176.600 0.051 0.000 0.943 713 K CA -1.023 55.233 56.287 -0.052 0.000 0.806 713 K CB 2.229 34.697 32.500 -0.054 0.000 1.289 713 K HN 0.709 nan 8.250 nan 0.000 0.435 714 K N 3.563 123.947 120.400 -0.027 0.000 2.316 714 K HA 0.238 4.558 4.320 -0.000 0.000 0.289 714 K C 0.262 176.859 176.600 -0.005 0.000 1.070 714 K CA -0.142 56.122 56.287 -0.038 0.000 0.928 714 K CB 0.739 33.036 32.500 -0.339 0.000 1.039 714 K HN 0.539 nan 8.250 nan 0.000 0.480 715 I N 1.425 122.037 120.570 0.069 0.000 2.726 715 I HA -0.023 4.147 4.170 -0.000 0.000 0.243 715 I C 0.624 176.803 176.117 0.104 0.000 1.082 715 I CA 0.617 61.957 61.300 0.067 0.000 1.447 715 I CB 0.207 38.244 38.000 0.062 0.000 1.250 715 I HN 0.396 nan 8.210 nan 0.000 0.453 716 K N 0.961 121.446 120.400 0.141 0.000 2.350 716 K HA 0.529 4.849 4.320 -0.000 0.000 0.241 716 K C -0.974 175.746 176.600 0.201 0.000 0.994 716 K CA -0.710 55.663 56.287 0.143 0.000 0.839 716 K CB 2.950 35.502 32.500 0.086 0.000 1.244 716 K HN -0.218 nan 8.250 nan 0.000 0.443 717 V N 3.339 123.322 119.914 0.116 0.000 2.432 717 V HA 0.192 4.312 4.120 -0.000 0.000 0.275 717 V C 1.599 177.656 176.094 -0.062 0.000 1.043 717 V CA -0.256 62.019 62.300 -0.041 0.000 0.925 717 V CB 0.981 32.750 31.823 -0.089 0.000 0.985 717 V HN 0.622 nan 8.190 nan 0.000 0.466 718 L N 3.379 124.536 121.223 -0.110 0.000 2.121 718 L HA 0.464 4.804 4.340 -0.000 0.000 0.200 718 L C 1.083 177.908 176.870 -0.075 0.000 1.077 718 L CA 1.263 56.068 54.840 -0.058 0.000 0.766 718 L CB 0.041 42.075 42.059 -0.042 0.000 0.931 718 L HN 0.826 nan 8.230 nan 0.000 0.452 719 G N -1.672 107.051 108.800 -0.128 0.000 2.466 719 G HA2 0.266 4.226 3.960 -0.000 0.000 0.291 719 G HA3 0.266 4.226 3.960 -0.000 0.000 0.291 719 G C -1.514 173.313 174.900 -0.121 0.000 1.460 719 G CA -0.488 44.553 45.100 -0.099 0.000 0.791 719 G HN -0.148 nan 8.290 nan 0.000 0.505 720 S N 0.220 115.873 115.700 -0.079 0.000 2.399 720 S HA 0.598 5.068 4.470 -0.000 0.000 0.301 720 S C 0.941 175.524 174.600 -0.028 0.000 1.093 720 S CA 0.074 58.236 58.200 -0.063 0.000 1.077 720 S CB 0.933 64.107 63.200 -0.043 0.000 0.980 720 S HN 1.047 nan 8.310 nan 0.000 0.494 721 G N 1.778 110.569 108.800 -0.014 0.000 2.516 721 G HA2 0.494 4.454 3.960 -0.000 0.000 0.276 721 G HA3 0.494 4.454 3.960 -0.000 0.000 0.276 721 G C 0.819 175.755 174.900 0.059 0.000 1.390 721 G CA -0.138 44.982 45.100 0.033 0.000 1.050 721 G HN 0.714 nan 8.290 nan 0.000 0.519 722 A N -1.798 121.110 122.820 0.147 0.000 2.147 722 A HA 0.419 4.739 4.320 -0.000 0.000 0.211 722 A C 1.384 178.908 177.584 -0.101 0.000 1.160 722 A CA 0.532 52.590 52.037 0.035 0.000 0.781 722 A CB 0.021 19.040 19.000 0.031 0.000 0.842 722 A HN 0.388 nan 8.150 nan 0.000 0.475 723 F N -0.995 118.933 119.950 -0.037 0.000 2.706 723 F HA 0.485 5.012 4.527 -0.000 0.000 0.308 723 F C 1.136 176.919 175.800 -0.029 0.000 1.095 723 F CA 0.071 58.050 58.000 -0.034 0.000 1.244 723 F CB 0.642 39.614 39.000 -0.047 0.000 1.063 723 F HN 0.291 nan 8.300 nan 0.000 0.582 724 G N -0.688 108.197 108.800 0.143 0.000 2.321 724 G HA2 0.313 4.273 3.960 -0.000 0.000 0.298 724 G HA3 0.313 4.273 3.960 -0.000 0.000 0.298 724 G C -1.329 173.590 174.900 0.032 0.000 1.385 724 G CA -0.933 44.215 45.100 0.079 0.000 0.856 724 G HN -0.234 nan 8.290 nan 0.000 0.584 725 T N 0.409 114.969 114.554 0.010 0.000 2.817 725 T HA 0.528 4.878 4.350 -0.000 0.000 0.293 725 T C 0.249 174.846 174.700 -0.172 0.000 0.964 725 T CA -0.194 61.833 62.100 -0.123 0.000 1.085 725 T CB 1.444 70.193 68.868 -0.198 0.000 0.921 725 T HN 0.593 nan 8.240 nan 0.000 0.502 726 V N 4.443 124.209 119.914 -0.245 0.000 2.427 726 V HA 0.449 4.569 4.120 -0.000 0.000 0.286 726 V C -0.873 175.043 176.094 -0.296 0.000 1.034 726 V CA -0.759 61.447 62.300 -0.156 0.000 0.893 726 V CB 0.541 32.314 31.823 -0.084 0.000 0.982 726 V HN 0.782 nan 8.190 nan 0.000 0.452 727 Y N 2.435 122.739 120.300 0.007 0.000 2.549 727 Y HA 0.552 5.102 4.550 -0.000 0.000 0.339 727 Y C 0.240 176.151 175.900 0.017 0.000 1.053 727 Y CA -0.899 57.214 58.100 0.021 0.000 1.105 727 Y CB 1.674 40.157 38.460 0.038 0.000 1.258 727 Y HN 0.445 nan 8.280 nan 0.000 0.478 728 K N 0.915 121.429 120.400 0.191 0.000 2.138 728 K HA 0.769 5.089 4.320 -0.000 0.000 0.263 728 K C -0.502 176.180 176.600 0.136 0.000 0.965 728 K CA -0.329 56.029 56.287 0.119 0.000 0.868 728 K CB 1.189 33.739 32.500 0.084 0.000 1.083 728 K HN 0.943 nan 8.250 nan 0.000 0.443 729 G N 2.407 111.274 108.800 0.111 0.000 2.634 729 G HA2 0.451 4.411 3.960 -0.000 0.000 0.309 729 G HA3 0.451 4.411 3.960 -0.000 0.000 0.309 729 G C -1.875 173.095 174.900 0.117 0.000 1.299 729 G CA -0.826 44.346 45.100 0.120 0.000 0.798 729 G HN 0.508 nan 8.290 nan 0.000 0.490 730 L N -0.309 120.999 121.223 0.142 0.000 2.386 730 L HA 0.559 4.899 4.340 -0.000 0.000 0.271 730 L C -1.531 175.492 176.870 0.255 0.000 0.993 730 L CA -0.720 54.209 54.840 0.149 0.000 0.819 730 L CB 2.741 44.854 42.059 0.090 0.000 1.294 730 L HN 0.634 nan 8.230 nan 0.000 0.414 731 W N 6.064 127.372 121.300 0.013 0.000 2.318 731 W HA 0.575 5.235 4.660 -0.000 0.000 0.315 731 W C -1.202 175.300 176.519 -0.028 0.000 1.033 731 W CA -1.060 56.296 57.345 0.018 0.000 1.275 731 W CB 0.836 30.265 29.460 -0.053 0.000 1.250 731 W HN 0.201 nan 8.180 nan 0.000 0.421 732 I N 10.175 130.664 120.570 -0.134 0.000 2.347 732 I HA 0.214 4.384 4.170 -0.000 0.000 0.283 732 I C -1.612 174.247 176.117 -0.430 0.000 1.058 732 I CA -1.853 59.278 61.300 -0.283 0.000 1.202 732 I CB 0.423 38.362 38.000 -0.100 0.000 1.386 732 I HN 0.143 nan 8.210 nan 0.000 0.475 739 K N 7.443 127.802 120.400 -0.068 0.000 2.293 739 K HA 0.662 4.982 4.320 -0.000 0.000 0.267 739 K C -0.757 175.815 176.600 -0.047 0.000 1.010 739 K CA -0.508 55.740 56.287 -0.065 0.000 0.875 739 K CB 2.191 34.679 32.500 -0.019 0.000 1.106 739 K HN 0.638 nan 8.250 nan 0.000 0.450 740 I N 5.611 126.147 120.570 -0.056 0.000 2.312 740 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 740 I C -2.013 174.162 176.117 0.096 0.000 1.008 740 I CA -2.555 58.752 61.300 0.011 0.000 1.226 740 I CB 1.336 39.337 38.000 0.003 0.000 1.371 740 I HN 0.316 nan 8.210 nan 0.000 0.468 741 P HA 0.106 nan 4.420 nan 0.000 0.271 741 P C -0.676 176.661 177.300 0.061 0.000 1.226 741 P CA 0.104 63.242 63.100 0.064 0.000 0.765 741 P CB 1.133 32.858 31.700 0.040 0.000 0.835 742 V N 0.250 120.201 119.914 0.061 0.000 3.160 742 V HA 0.936 5.056 4.120 -0.000 0.000 0.310 742 V C -0.907 175.192 176.094 0.008 0.000 1.181 742 V CA -1.578 60.730 62.300 0.014 0.000 1.047 742 V CB 1.763 33.572 31.823 -0.023 0.000 1.068 742 V HN 0.586 nan 8.190 nan 0.000 0.441 743 A N 2.358 125.159 122.820 -0.031 0.000 2.318 743 A HA 0.917 5.237 4.320 -0.000 0.000 0.324 743 A C -0.686 176.873 177.584 -0.042 0.000 1.170 743 A CA -0.646 51.383 52.037 -0.014 0.000 0.810 743 A CB 0.639 19.619 19.000 -0.033 0.000 1.198 743 A HN 0.915 nan 8.150 nan 0.000 0.484 744 I N 2.117 122.704 120.570 0.028 0.000 2.418 744 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 744 I C 0.021 176.203 176.117 0.107 0.000 1.008 744 I CA -0.361 60.949 61.300 0.015 0.000 1.104 744 I CB 1.908 39.948 38.000 0.067 0.000 1.264 744 I HN 0.682 nan 8.210 nan 0.000 0.438 745 K N 6.644 127.055 120.400 0.019 0.000 2.265 745 K HA 0.371 4.691 4.320 -0.000 0.000 0.267 745 K C -0.673 175.968 176.600 0.067 0.000 0.994 745 K CA -0.467 55.847 56.287 0.045 0.000 0.860 745 K CB 1.331 33.811 32.500 -0.035 0.000 1.099 745 K HN 0.588 nan 8.250 nan 0.000 0.448 746 E N 5.675 125.968 120.200 0.155 0.000 2.134 746 E HA 0.199 4.549 4.350 -0.000 0.000 0.278 746 E C -0.657 176.003 176.600 0.101 0.000 0.959 746 E CA -0.657 55.823 56.400 0.134 0.000 0.783 746 E CB 0.847 30.671 29.700 0.207 0.000 1.095 746 E HN 0.563 nan 8.360 nan 0.000 0.399 747 L N 4.473 125.735 121.223 0.066 0.000 2.436 747 L HA 0.249 4.589 4.340 -0.000 0.000 0.265 747 L C 1.283 178.188 176.870 0.060 0.000 1.168 747 L CA -0.889 53.991 54.840 0.066 0.000 0.815 747 L CB 0.280 42.371 42.059 0.052 0.000 1.109 747 L HN 0.669 nan 8.230 nan 0.000 0.462 755 A N 0.636 123.459 122.820 0.004 0.000 2.235 755 A HA 0.006 4.326 4.320 -0.000 0.000 0.208 755 A C 0.777 178.363 177.584 0.004 0.000 1.172 755 A CA 0.925 52.965 52.037 0.004 0.000 0.786 755 A CB -1.016 17.988 19.000 0.005 0.000 0.804 755 A HN 0.559 nan 8.150 nan 0.000 0.479 756 N N -0.364 118.339 118.700 0.004 0.000 2.515 756 N HA -0.090 4.650 4.740 -0.000 0.000 0.185 756 N C 1.662 177.173 175.510 0.002 0.000 1.109 756 N CA 0.613 53.665 53.050 0.003 0.000 0.903 756 N CB 0.013 38.503 38.487 0.004 0.000 0.969 756 N HN 0.585 nan 8.380 nan 0.000 0.450 757 K N 1.673 122.074 120.400 0.001 0.000 2.103 757 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 757 K C 1.569 178.170 176.600 0.001 0.000 1.052 757 K CA 1.131 57.418 56.287 -0.001 0.000 0.945 757 K CB 0.222 32.719 32.500 -0.004 0.000 0.722 757 K HN -0.033 nan 8.250 nan 0.000 0.443 758 E N 0.754 120.956 120.200 0.003 0.000 2.106 758 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 758 E C 1.777 178.382 176.600 0.007 0.000 0.984 758 E CA 1.126 57.529 56.400 0.005 0.000 0.806 758 E CB 0.023 29.726 29.700 0.006 0.000 0.750 758 E HN 0.324 nan 8.360 nan 0.000 0.458 759 I N 0.128 120.701 120.570 0.004 0.000 2.202 759 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 759 I C 2.124 178.243 176.117 0.003 0.000 1.091 759 I CA 0.886 62.185 61.300 -0.001 0.000 1.368 759 I CB -0.222 37.775 38.000 -0.005 0.000 1.058 759 I HN 0.138 nan 8.210 nan 0.000 0.410 760 L N 0.377 121.605 121.223 0.008 0.000 2.191 760 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 760 L C 2.122 179.021 176.870 0.049 0.000 1.103 760 L CA 1.345 56.197 54.840 0.021 0.000 0.769 760 L CB -0.481 41.586 42.059 0.014 0.000 0.908 760 L HN 0.316 nan 8.230 nan 0.000 0.438 761 D N -0.129 120.292 120.400 0.035 0.000 2.103 761 D HA -0.229 4.411 4.640 -0.000 0.000 0.199 761 D C 2.045 178.397 176.300 0.087 0.000 0.978 761 D CA 0.972 55.003 54.000 0.051 0.000 0.829 761 D CB 0.228 41.040 40.800 0.020 0.000 0.981 761 D HN 0.079 nan 8.370 nan 0.000 0.464 762 E N 0.024 120.251 120.200 0.047 0.000 2.110 762 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 762 E C 1.833 178.447 176.600 0.024 0.000 0.988 762 E CA 1.330 57.750 56.400 0.033 0.000 0.804 762 E CB -0.500 29.201 29.700 0.001 0.000 0.745 762 E HN 0.293 nan 8.360 nan 0.000 0.458 763 A N -0.283 122.547 122.820 0.017 0.000 1.902 763 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 763 A C 2.188 179.782 177.584 0.017 0.000 1.181 763 A CA 1.580 53.607 52.037 -0.016 0.000 0.623 763 A CB -1.111 17.876 19.000 -0.021 0.000 0.818 763 A HN 0.522 nan 8.150 nan 0.000 0.443 764 Y N 0.927 121.211 120.300 -0.027 0.000 2.151 764 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 764 Y C 2.354 178.262 175.900 0.013 0.000 1.166 764 Y CA 2.027 60.121 58.100 -0.009 0.000 1.163 764 Y CB -0.422 38.037 38.460 -0.002 0.000 0.974 764 Y HN 0.081 nan 8.280 nan 0.000 0.511 765 V N 0.460 120.407 119.914 0.055 0.000 2.332 765 V HA -0.402 3.718 4.120 -0.000 0.000 0.248 765 V C 2.372 178.472 176.094 0.010 0.000 1.055 765 V CA 2.403 64.715 62.300 0.020 0.000 1.038 765 V CB -0.718 31.161 31.823 0.094 0.000 0.651 765 V HN 0.479 nan 8.190 nan 0.000 0.450 766 M N -0.120 119.480 119.600 -0.000 0.000 2.279 766 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 766 M C 2.117 178.391 176.300 -0.044 0.000 1.062 766 M CA 1.913 57.205 55.300 -0.012 0.000 1.099 766 M CB -0.423 32.042 32.600 -0.224 0.000 1.394 766 M HN 0.397 nan 8.290 nan 0.000 0.426 767 A N -0.442 122.290 122.820 -0.146 0.000 2.132 767 A HA 0.014 4.334 4.320 -0.000 0.000 0.213 767 A C 2.029 179.493 177.584 -0.201 0.000 1.154 767 A CA 1.029 52.961 52.037 -0.174 0.000 0.753 767 A CB -0.365 18.513 19.000 -0.203 0.000 0.826 767 A HN 0.503 nan 8.150 nan 0.000 0.469 768 S N -0.055 115.481 115.700 -0.274 0.000 2.605 768 S HA 0.255 4.725 4.470 -0.000 0.000 0.217 768 S C 0.471 175.055 174.600 -0.026 0.000 0.958 768 S CA 0.204 58.267 58.200 -0.228 0.000 0.919 768 S CB -1.089 61.875 63.200 -0.394 0.000 0.780 768 S HN 0.729 nan 8.310 nan 0.000 0.507 769 V N 0.029 119.977 119.914 0.057 0.000 2.546 769 V HA 0.652 4.772 4.120 -0.000 0.000 0.284 769 V C -0.588 175.543 176.094 0.063 0.000 1.050 769 V CA -0.557 61.855 62.300 0.187 0.000 0.981 769 V CB 1.138 33.099 31.823 0.230 0.000 0.990 769 V HN 0.214 nan 8.190 nan 0.000 0.474 770 D N 3.693 124.104 120.400 0.019 0.000 2.363 770 D HA 0.332 4.972 4.640 -0.000 0.000 0.258 770 D C -0.972 175.067 176.300 -0.435 0.000 1.259 770 D CA -0.118 53.800 54.000 -0.137 0.000 0.921 770 D CB 0.429 41.217 40.800 -0.021 0.000 1.201 770 D HN 0.819 nan 8.370 nan 0.000 0.524 771 N N 3.147 121.510 118.700 -0.561 0.000 2.324 771 N HA 0.237 4.977 4.740 -0.000 0.000 0.285 771 N C -2.279 173.001 175.510 -0.385 0.000 1.076 771 N CA -1.547 51.113 53.050 -0.650 0.000 0.864 771 N CB 2.770 40.524 38.487 -1.221 0.000 1.632 771 N HN 0.028 nan 8.380 nan 0.000 0.478 772 P HA -0.044 nan 4.420 nan 0.000 0.228 772 P C 0.049 177.127 177.300 -0.369 0.000 1.151 772 P CA 1.128 64.013 63.100 -0.358 0.000 0.770 772 P CB 0.141 31.555 31.700 -0.476 0.000 0.786 773 H N -1.085 117.948 119.070 -0.063 0.000 2.486 773 H HA 0.361 4.917 4.556 -0.000 0.000 0.284 773 H C -0.046 175.264 175.328 -0.031 0.000 1.103 773 H CA -0.190 55.848 56.048 -0.016 0.000 1.089 773 H CB 0.774 30.499 29.762 -0.060 0.000 1.603 773 H HN -0.027 nan 8.280 nan 0.000 0.557 774 V N 1.260 121.170 119.914 -0.006 0.000 2.569 774 V HA 0.130 4.250 4.120 -0.000 0.000 0.301 774 V C 0.408 176.545 176.094 0.073 0.000 1.044 774 V CA -0.880 61.431 62.300 0.018 0.000 0.874 774 V CB 1.945 33.692 31.823 -0.127 0.000 1.002 774 V HN 0.294 nan 8.190 nan 0.000 0.424 775 C N 4.423 123.824 119.300 0.168 0.000 2.662 775 C HA 0.460 4.920 4.460 -0.000 0.000 0.420 775 C C 0.738 175.808 174.990 0.134 0.000 1.314 775 C CA -0.170 58.907 59.018 0.099 0.000 1.963 775 C CB -0.118 27.648 27.740 0.044 0.000 2.686 775 C HN 0.949 nan 8.230 nan 0.000 0.609 776 R N 2.055 122.573 120.500 0.029 0.000 2.562 776 R HA 0.618 4.958 4.340 -0.000 0.000 0.298 776 R C -0.937 175.314 176.300 -0.082 0.000 0.961 776 R CA -0.769 55.336 56.100 0.009 0.000 0.881 776 R CB 0.767 31.063 30.300 -0.006 0.000 1.159 776 R HN 0.672 nan 8.270 nan 0.000 0.450 777 L N 5.259 126.408 121.223 -0.125 0.000 2.367 777 L HA 0.169 4.509 4.340 -0.000 0.000 0.275 777 L C 0.126 176.890 176.870 -0.177 0.000 1.129 777 L CA 0.440 55.169 54.840 -0.185 0.000 0.839 777 L CB 0.979 42.914 42.059 -0.207 0.000 1.133 777 L HN 0.853 nan 8.230 nan 0.000 0.453 778 L N 4.047 125.128 121.223 -0.236 0.000 2.316 778 L HA 0.435 4.775 4.340 -0.000 0.000 0.207 778 L C 1.032 177.706 176.870 -0.327 0.000 1.070 778 L CA 0.478 55.158 54.840 -0.266 0.000 0.820 778 L CB -0.323 41.522 42.059 -0.358 0.000 0.992 778 L HN 0.793 nan 8.230 nan 0.000 0.466 779 G N -0.555 108.003 108.800 -0.403 0.000 2.645 779 G HA2 0.599 4.559 3.960 -0.000 0.000 0.292 779 G HA3 0.599 4.559 3.960 -0.000 0.000 0.292 779 G C -2.039 172.658 174.900 -0.339 0.000 1.415 779 G CA -0.307 44.568 45.100 -0.376 0.000 0.785 779 G HN -0.100 nan 8.290 nan 0.000 0.483 780 I N -1.067 119.344 120.570 -0.266 0.000 2.775 780 I HA 0.603 4.773 4.170 -0.000 0.000 0.295 780 I C -1.482 174.543 176.117 -0.154 0.000 1.287 780 I CA -0.842 60.329 61.300 -0.215 0.000 1.029 780 I CB 2.028 39.951 38.000 -0.129 0.000 1.282 780 I HN 0.753 nan 8.210 nan 0.000 0.426 781 C N 8.078 127.304 119.300 -0.124 0.000 2.322 781 C HA 0.562 5.022 4.460 -0.000 0.000 0.324 781 C C -0.386 174.625 174.990 0.035 0.000 1.249 781 C CA -0.585 58.443 59.018 0.016 0.000 1.453 781 C CB 0.126 27.977 27.740 0.184 0.000 2.145 781 C HN 0.706 nan 8.230 nan 0.000 0.466 782 L N 7.453 128.698 121.223 0.036 0.000 2.556 782 L HA 0.276 4.616 4.340 -0.000 0.000 0.245 782 L C 1.381 178.272 176.870 0.035 0.000 1.174 782 L CA -0.052 54.804 54.840 0.027 0.000 1.117 782 L CB 0.025 42.093 42.059 0.015 0.000 1.409 782 L HN 0.940 nan 8.230 nan 0.000 0.411 783 T N -3.438 111.143 114.554 0.044 0.000 4.030 783 T HA 0.118 4.468 4.350 -0.000 0.000 0.282 783 T C 1.502 176.216 174.700 0.023 0.000 1.102 783 T CA 0.249 62.369 62.100 0.033 0.000 1.138 783 T CB 0.186 69.074 68.868 0.033 0.000 2.308 783 T HN 0.209 nan 8.240 nan 0.000 0.456 784 S N 1.318 117.028 115.700 0.018 0.000 2.399 784 S HA 0.080 4.550 4.470 -0.000 0.000 0.231 784 S C 1.290 175.900 174.600 0.018 0.000 1.022 784 S CA 1.259 59.467 58.200 0.014 0.000 0.983 784 S CB -0.739 62.467 63.200 0.010 0.000 0.803 784 S HN 1.066 nan 8.310 nan 0.000 0.480 785 T N -1.874 112.695 114.554 0.024 0.000 2.910 785 T HA 0.663 5.013 4.350 -0.000 0.000 0.287 785 T C -0.642 174.076 174.700 0.030 0.000 1.050 785 T CA -0.849 61.268 62.100 0.028 0.000 1.011 785 T CB 1.675 70.564 68.868 0.036 0.000 1.195 785 T HN -0.074 nan 8.240 nan 0.000 0.540 786 V N 1.172 121.100 119.914 0.025 0.000 2.394 786 V HA 0.521 4.641 4.120 -0.000 0.000 0.282 786 V C -1.010 175.087 176.094 0.006 0.000 1.031 786 V CA -0.374 61.932 62.300 0.010 0.000 0.881 786 V CB 0.947 32.769 31.823 -0.001 0.000 0.982 786 V HN 0.953 nan 8.190 nan 0.000 0.451 787 Q N 6.595 126.387 119.800 -0.014 0.000 2.331 787 Q HA 0.585 4.925 4.340 -0.000 0.000 0.267 787 Q C -1.366 174.540 176.000 -0.157 0.000 1.006 787 Q CA -0.574 55.200 55.803 -0.049 0.000 0.818 787 Q CB 2.672 31.413 28.738 0.004 0.000 1.276 787 Q HN 0.728 nan 8.270 nan 0.000 0.450 788 L N 3.470 124.595 121.223 -0.164 0.000 2.296 788 L HA 0.528 4.868 4.340 -0.000 0.000 0.286 788 L C -0.739 175.962 176.870 -0.282 0.000 1.023 788 L CA -0.870 53.838 54.840 -0.220 0.000 0.812 788 L CB 0.867 42.817 42.059 -0.182 0.000 1.223 788 L HN 0.459 nan 8.230 nan 0.000 0.421 789 I N 2.349 122.692 120.570 -0.379 0.000 2.378 789 I HA 0.562 4.732 4.170 -0.000 0.000 0.291 789 I C 0.253 176.155 176.117 -0.359 0.000 0.992 789 I CA 0.094 61.133 61.300 -0.436 0.000 1.154 789 I CB 1.966 39.543 38.000 -0.705 0.000 1.315 789 I HN 0.509 nan 8.210 nan 0.000 0.448 790 T N 4.238 118.633 114.554 -0.266 0.000 2.864 790 T HA 0.335 4.685 4.350 -0.000 0.000 0.299 790 T C -1.013 173.603 174.700 -0.141 0.000 1.166 790 T CA -0.599 61.379 62.100 -0.203 0.000 1.007 790 T CB 1.385 70.151 68.868 -0.169 0.000 1.219 790 T HN 0.635 nan 8.240 nan 0.000 0.506 791 Q N 2.088 121.830 119.800 -0.098 0.000 2.330 791 Q HA 0.278 4.618 4.340 -0.000 0.000 0.279 791 Q C -0.552 175.421 176.000 -0.045 0.000 1.024 791 Q CA -0.431 55.342 55.803 -0.050 0.000 0.900 791 Q CB 0.446 29.166 28.738 -0.030 0.000 1.221 791 Q HN 0.569 nan 8.270 nan 0.000 0.396 792 L N 4.672 125.881 121.223 -0.024 0.000 2.367 792 L HA 0.177 4.517 4.340 -0.000 0.000 0.275 792 L C -0.705 176.148 176.870 -0.029 0.000 1.129 792 L CA 0.480 55.307 54.840 -0.021 0.000 0.839 792 L CB 0.836 42.894 42.059 -0.001 0.000 1.133 792 L HN 0.714 nan 8.230 nan 0.000 0.453 793 M N 8.349 127.928 119.600 -0.036 0.000 2.080 793 M HA 0.275 4.755 4.480 -0.000 0.000 0.350 793 M C -1.410 174.858 176.300 -0.054 0.000 1.143 793 M CA -2.139 53.136 55.300 -0.042 0.000 1.064 793 M CB 0.832 33.402 32.600 -0.049 0.000 1.429 793 M HN 0.446 nan 8.290 nan 0.000 0.418 794 P HA -0.172 nan 4.420 nan 0.000 0.218 794 P C 0.946 178.029 177.300 -0.362 0.000 1.146 794 P CA 1.684 64.671 63.100 -0.189 0.000 0.813 794 P CB 0.004 31.552 31.700 -0.254 0.000 0.778 795 F N -0.237 119.528 119.950 -0.309 0.000 2.797 795 F HA 0.304 4.831 4.527 -0.000 0.000 0.302 795 F C 1.938 177.462 175.800 -0.460 0.000 1.130 795 F CA 0.953 58.527 58.000 -0.710 0.000 1.387 795 F CB -0.605 37.982 39.000 -0.688 0.000 1.107 795 F HN 0.090 nan 8.300 nan 0.000 0.577 796 G N -0.158 108.599 108.800 -0.071 0.000 2.642 796 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.231 796 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.231 796 G C -0.150 174.734 174.900 -0.027 0.000 1.338 796 G CA -0.937 44.164 45.100 0.002 0.000 0.883 796 G HN 0.636 nan 8.290 nan 0.000 0.570 797 C N -0.865 118.435 119.300 0.001 0.000 2.534 797 C HA 0.729 5.189 4.460 -0.000 0.000 0.385 797 C C 2.093 177.061 174.990 -0.037 0.000 1.264 797 C CA -0.033 58.965 59.018 -0.032 0.000 2.342 797 C CB 0.787 28.518 27.740 -0.015 0.000 2.564 797 C HN 1.357 nan 8.230 nan 0.000 0.603 798 L N 1.917 123.068 121.223 -0.121 0.000 2.131 798 L HA -0.018 4.322 4.340 -0.000 0.000 0.210 798 L C 2.076 178.920 176.870 -0.044 0.000 1.092 798 L CA 1.619 56.344 54.840 -0.191 0.000 0.759 798 L CB -1.149 40.707 42.059 -0.338 0.000 0.903 798 L HN 0.921 nan 8.230 nan 0.000 0.435 799 L N -0.513 120.712 121.223 0.004 0.000 1.994 799 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 799 L C 2.083 179.011 176.870 0.097 0.000 1.071 799 L CA 2.017 56.895 54.840 0.064 0.000 0.745 799 L CB -1.026 41.079 42.059 0.077 0.000 0.892 799 L HN 0.308 nan 8.230 nan 0.000 0.431 800 D N -1.721 118.739 120.400 0.100 0.000 2.144 800 D HA -0.235 4.405 4.640 -0.000 0.000 0.200 800 D C 2.010 178.410 176.300 0.166 0.000 0.978 800 D CA 1.428 55.501 54.000 0.122 0.000 0.833 800 D CB -0.255 40.620 40.800 0.125 0.000 0.961 800 D HN 0.469 nan 8.370 nan 0.000 0.470 801 Y N 2.040 122.379 120.300 0.064 0.000 2.114 801 Y HA -0.261 4.289 4.550 0.000 0.000 0.284 801 Y C 2.379 178.402 175.900 0.206 0.000 1.143 801 Y CA 1.801 59.967 58.100 0.110 0.000 1.135 801 Y CB -0.392 37.990 38.460 -0.129 0.000 0.980 801 Y HN -0.085 nan 8.280 nan 0.000 0.499 802 V N -0.948 119.095 119.914 0.214 0.000 2.407 802 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 802 V C 2.215 178.440 176.094 0.219 0.000 1.055 802 V CA 2.052 64.515 62.300 0.271 0.000 1.049 802 V CB -0.865 31.135 31.823 0.296 0.000 0.662 802 V HN 0.316 nan 8.190 nan 0.000 0.455 803 R N 0.119 120.707 120.500 0.147 0.000 2.081 803 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 803 R C 2.443 178.748 176.300 0.009 0.000 1.131 803 R CA 1.715 57.871 56.100 0.094 0.000 0.960 803 R CB -0.327 30.020 30.300 0.079 0.000 0.856 803 R HN 0.552 nan 8.270 nan 0.000 0.436 804 E N -0.164 120.020 120.200 -0.026 0.000 2.216 804 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 804 E C 0.582 176.935 176.600 -0.411 0.000 0.988 804 E CA 1.128 57.409 56.400 -0.198 0.000 0.834 804 E CB 0.086 29.657 29.700 -0.215 0.000 0.772 804 E HN 0.535 nan 8.360 nan 0.000 0.479 805 H N -0.406 118.527 119.070 -0.228 0.000 2.469 805 H HA 0.206 4.762 4.556 -0.000 0.000 0.286 805 H C 1.253 176.489 175.328 -0.152 0.000 1.106 805 H CA -0.163 55.754 56.048 -0.218 0.000 1.055 805 H CB 0.420 29.972 29.762 -0.350 0.000 1.618 805 H HN -0.042 nan 8.280 nan 0.000 0.559 806 K N 0.627 120.964 120.400 -0.105 0.000 2.366 806 K HA -0.174 4.146 4.320 -0.000 0.000 0.202 806 K C 0.282 176.560 176.600 -0.537 0.000 1.045 806 K CA 1.563 57.627 56.287 -0.371 0.000 0.934 806 K CB 0.213 32.524 32.500 -0.315 0.000 0.746 806 K HN 0.343 nan 8.250 nan 0.000 0.470 807 D N -0.728 119.508 120.400 -0.272 0.000 2.417 807 D HA 0.035 4.675 4.640 -0.000 0.000 0.207 807 D C 0.282 176.511 176.300 -0.118 0.000 1.075 807 D CA 0.361 54.232 54.000 -0.215 0.000 0.851 807 D CB 0.331 41.040 40.800 -0.152 0.000 0.976 807 D HN 0.358 nan 8.370 nan 0.000 0.505 808 N N 0.115 118.777 118.700 -0.062 0.000 2.197 808 N HA 0.210 4.950 4.740 -0.000 0.000 0.228 808 N C -0.066 175.445 175.510 0.002 0.000 1.212 808 N CA -0.055 52.988 53.050 -0.012 0.000 0.883 808 N CB 1.753 40.253 38.487 0.022 0.000 1.107 808 N HN -0.038 nan 8.380 nan 0.000 0.519 809 I N 1.516 122.114 120.570 0.046 0.000 2.304 809 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 809 I C 0.909 177.110 176.117 0.140 0.000 1.018 809 I CA -0.568 60.801 61.300 0.114 0.000 1.260 809 I CB 1.164 39.376 38.000 0.355 0.000 1.390 809 I HN -0.024 nan 8.210 nan 0.000 0.475 810 G N 2.864 111.722 108.800 0.096 0.000 2.522 810 G HA2 0.253 4.213 3.960 -0.000 0.000 0.304 810 G HA3 0.253 4.213 3.960 -0.000 0.000 0.304 810 G C 0.957 175.905 174.900 0.080 0.000 1.210 810 G CA -0.101 45.067 45.100 0.112 0.000 0.960 810 G HN 0.664 nan 8.290 nan 0.000 0.497 811 S N -0.818 114.919 115.700 0.063 0.000 2.382 811 S HA -0.227 4.243 4.470 -0.000 0.000 0.228 811 S C 2.077 176.658 174.600 -0.032 0.000 1.027 811 S CA 1.763 59.982 58.200 0.031 0.000 0.991 811 S CB -0.379 62.852 63.200 0.053 0.000 0.823 811 S HN 0.547 nan 8.310 nan 0.000 0.469 812 Q N 0.613 120.384 119.800 -0.048 0.000 2.061 812 Q HA -0.094 4.246 4.340 -0.000 0.000 0.204 812 Q C 1.734 177.527 176.000 -0.345 0.000 0.984 812 Q CA 1.910 57.617 55.803 -0.159 0.000 0.846 812 Q CB -0.739 27.898 28.738 -0.169 0.000 0.902 812 Q HN 0.743 nan 8.270 nan 0.000 0.421 813 Y N -0.333 119.724 120.300 -0.405 0.000 2.200 813 Y HA -0.139 4.411 4.550 0.000 0.000 0.290 813 Y C 1.975 177.185 175.900 -1.152 0.000 1.137 813 Y CA 1.284 58.877 58.100 -0.845 0.000 1.163 813 Y CB -0.092 37.808 38.460 -0.934 0.000 0.988 813 Y HN 0.091 nan 8.280 nan 0.000 0.518 814 L N -0.731 120.165 121.223 -0.544 0.000 2.017 814 L HA -0.269 4.071 4.340 -0.000 0.000 0.208 814 L C 2.234 179.004 176.870 -0.167 0.000 1.073 814 L CA 1.317 55.992 54.840 -0.275 0.000 0.745 814 L CB -0.718 41.283 42.059 -0.095 0.000 0.894 814 L HN 0.253 nan 8.230 nan 0.000 0.432 815 L N -0.550 120.587 121.223 -0.143 0.000 2.083 815 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 815 L C 2.359 179.159 176.870 -0.116 0.000 1.083 815 L CA 0.969 55.772 54.840 -0.061 0.000 0.752 815 L CB -0.615 41.452 42.059 0.014 0.000 0.899 815 L HN 0.380 nan 8.230 nan 0.000 0.433 816 N N -0.756 117.817 118.700 -0.212 0.000 2.216 816 N HA -0.173 4.567 4.740 -0.000 0.000 0.183 816 N C 1.672 177.133 175.510 -0.082 0.000 1.017 816 N CA 1.116 54.052 53.050 -0.190 0.000 0.861 816 N CB -0.109 38.201 38.487 -0.295 0.000 0.986 816 N HN 0.378 nan 8.380 nan 0.000 0.428 817 W N 1.415 122.643 121.300 -0.120 0.000 2.363 817 W HA -0.052 4.608 4.660 -0.000 0.000 0.296 817 W C 2.433 178.841 176.519 -0.185 0.000 1.212 817 W CA -0.173 57.097 57.345 -0.125 0.000 1.260 817 W CB -1.454 27.959 29.460 -0.078 0.000 1.131 817 W HN 0.078 nan 8.180 nan 0.000 0.530 818 C N -0.492 118.770 119.300 -0.064 0.000 2.425 818 C HA -0.146 4.314 4.460 -0.000 0.000 0.277 818 C C 2.822 177.700 174.990 -0.187 0.000 1.280 818 C CA 0.911 59.725 59.018 -0.340 0.000 1.744 818 C CB -1.333 25.785 27.740 -1.036 0.000 1.989 818 C HN 0.085 nan 8.230 nan 0.000 0.491 819 V N 0.389 120.224 119.914 -0.131 0.000 2.307 819 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 819 V C 2.461 178.469 176.094 -0.144 0.000 1.045 819 V CA 1.882 64.148 62.300 -0.058 0.000 1.024 819 V CB -0.828 30.966 31.823 -0.049 0.000 0.651 819 V HN 0.601 nan 8.190 nan 0.000 0.449 820 Q N -0.455 119.205 119.800 -0.234 0.000 2.084 820 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 820 Q C 2.257 178.069 176.000 -0.313 0.000 0.978 820 Q CA 1.842 57.316 55.803 -0.548 0.000 0.844 820 Q CB -0.261 28.213 28.738 -0.441 0.000 0.898 820 Q HN 0.581 nan 8.270 nan 0.000 0.426 821 I N 0.561 121.086 120.570 -0.075 0.000 2.286 821 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 821 I C 2.389 178.520 176.117 0.023 0.000 1.115 821 I CA 0.939 62.266 61.300 0.044 0.000 1.392 821 I CB -0.359 37.736 38.000 0.158 0.000 1.065 821 I HN 0.163 nan 8.210 nan 0.000 0.418 822 A N 0.771 123.616 122.820 0.041 0.000 1.930 822 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 822 A C 2.315 179.800 177.584 -0.165 0.000 1.175 822 A CA 1.494 53.455 52.037 -0.126 0.000 0.627 822 A CB -0.383 18.601 19.000 -0.027 0.000 0.815 822 A HN 0.310 nan 8.150 nan 0.000 0.443 823 K N -0.750 119.579 120.400 -0.117 0.000 2.057 823 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 823 K C 2.126 178.707 176.600 -0.032 0.000 1.049 823 K CA 1.075 57.326 56.287 -0.060 0.000 0.931 823 K CB -0.415 32.056 32.500 -0.049 0.000 0.714 823 K HN 0.462 nan 8.250 nan 0.000 0.440 824 G N 1.127 109.899 108.800 -0.047 0.000 2.418 824 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 824 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 824 G C 1.466 176.292 174.900 -0.124 0.000 1.158 824 G CA 0.546 45.635 45.100 -0.019 0.000 0.771 824 G HN 0.053 nan 8.290 nan 0.000 0.545 825 M N 0.791 120.192 119.600 -0.331 0.000 2.175 825 M HA 0.003 4.483 4.480 -0.000 0.000 0.264 825 M C 2.199 178.156 176.300 -0.572 0.000 1.063 825 M CA 0.976 55.884 55.300 -0.653 0.000 1.119 825 M CB -1.266 30.412 32.600 -1.536 0.000 1.377 825 M HN 0.302 nan 8.290 nan 0.000 0.415 826 N N 0.191 118.648 118.700 -0.405 0.000 2.166 826 N HA -0.220 4.520 4.740 -0.000 0.000 0.186 826 N C 1.676 177.131 175.510 -0.091 0.000 1.019 826 N CA 1.311 54.279 53.050 -0.137 0.000 0.856 826 N CB -0.314 38.160 38.487 -0.022 0.000 0.993 826 N HN 0.337 nan 8.380 nan 0.000 0.426 827 Y N 0.739 120.935 120.300 -0.172 0.000 2.145 827 Y HA -0.055 4.495 4.550 0.000 0.000 0.286 827 Y C 1.904 177.696 175.900 -0.180 0.000 1.145 827 Y CA 1.514 59.526 58.100 -0.146 0.000 1.148 827 Y CB -0.309 38.073 38.460 -0.129 0.000 0.981 827 Y HN 0.085 nan 8.280 nan 0.000 0.507 828 L N 0.215 121.351 121.223 -0.146 0.000 2.083 828 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 828 L C 2.521 179.260 176.870 -0.219 0.000 1.083 828 L CA 1.949 56.648 54.840 -0.234 0.000 0.752 828 L CB -0.631 41.303 42.059 -0.208 0.000 0.899 828 L HN 0.349 nan 8.230 nan 0.000 0.433 829 E N 0.269 120.320 120.200 -0.247 0.000 2.110 829 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 829 E C 1.597 177.953 176.600 -0.406 0.000 0.988 829 E CA 1.321 57.423 56.400 -0.496 0.000 0.804 829 E CB 0.137 29.596 29.700 -0.403 0.000 0.745 829 E HN 0.405 nan 8.360 nan 0.000 0.458 830 D N -0.007 120.205 120.400 -0.313 0.000 2.218 830 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 830 D C 1.437 177.572 176.300 -0.275 0.000 0.976 830 D CA 0.636 54.472 54.000 -0.274 0.000 0.853 830 D CB 0.044 40.674 40.800 -0.283 0.000 0.939 830 D HN 0.056 nan 8.370 nan 0.000 0.481 831 R N 0.495 120.795 120.500 -0.333 0.000 2.356 831 R HA 0.179 4.519 4.340 -0.000 0.000 0.234 831 R C 0.216 176.461 176.300 -0.091 0.000 0.929 831 R CA -0.249 55.707 56.100 -0.241 0.000 1.084 831 R CB -0.096 30.017 30.300 -0.311 0.000 1.105 831 R HN 0.174 nan 8.270 nan 0.000 0.515 832 R N 0.563 121.031 120.500 -0.053 0.000 3.416 832 R HA -0.166 4.174 4.340 -0.000 0.000 0.263 832 R C -0.756 175.657 176.300 0.187 0.000 1.053 832 R CA 0.560 56.735 56.100 0.126 0.000 0.705 832 R CB -1.924 28.431 30.300 0.091 0.000 1.124 832 R HN 0.157 nan 8.270 nan 0.000 0.444 833 L N 0.793 122.135 121.223 0.199 0.000 2.319 833 L HA 0.416 4.756 4.340 -0.000 0.000 0.281 833 L C 0.299 177.304 176.870 0.224 0.000 1.005 833 L CA -0.958 53.968 54.840 0.143 0.000 0.828 833 L CB 2.005 44.077 42.059 0.021 0.000 1.227 833 L HN -0.188 nan 8.230 nan 0.000 0.415 834 V N 2.919 122.909 119.914 0.127 0.000 2.432 834 V HA 0.074 4.194 4.120 -0.000 0.000 0.275 834 V C 1.096 177.286 176.094 0.160 0.000 1.043 834 V CA -0.396 61.971 62.300 0.111 0.000 0.925 834 V CB 1.138 32.958 31.823 -0.004 0.000 0.985 834 V HN 0.737 nan 8.190 nan 0.000 0.466 835 H N 5.202 124.363 119.070 0.151 0.000 2.299 835 H HA -0.053 4.503 4.556 -0.000 0.000 0.302 835 H C 1.694 177.081 175.328 0.099 0.000 1.078 835 H CA 2.304 58.447 56.048 0.159 0.000 1.323 835 H CB 0.310 30.179 29.762 0.180 0.000 1.381 835 H HN 0.735 nan 8.280 nan 0.000 0.498 836 R N -1.024 119.694 120.500 0.363 0.000 3.749 836 R HA -0.186 4.154 4.340 -0.000 0.000 0.476 836 R C -0.336 176.150 176.300 0.309 0.000 0.814 836 R CA 1.314 57.549 56.100 0.226 0.000 1.494 836 R CB -1.467 28.732 30.300 -0.168 0.000 2.164 836 R HN 0.376 nan 8.270 nan 0.000 0.473 837 D N 0.121 120.787 120.400 0.445 0.000 3.007 837 D HA 0.146 4.786 4.640 -0.000 0.000 0.363 837 D C -1.054 175.209 176.300 -0.062 0.000 1.474 837 D CA -0.403 53.746 54.000 0.249 0.000 0.767 837 D CB 0.373 41.327 40.800 0.257 0.000 1.227 837 D HN 0.053 nan 8.370 nan 0.000 0.471 838 L N 1.539 122.588 121.223 -0.290 0.000 2.410 838 L HA 0.681 5.021 4.340 -0.000 0.000 0.273 838 L C -0.458 176.353 176.870 -0.098 0.000 1.152 838 L CA 0.334 54.925 54.840 -0.416 0.000 0.855 838 L CB 0.615 42.553 42.059 -0.201 0.000 1.129 838 L HN 0.213 nan 8.230 nan 0.000 0.463 839 A N 3.751 126.484 122.820 -0.144 0.000 2.586 839 A HA 0.668 4.988 4.320 -0.000 0.000 0.291 839 A C 0.435 177.990 177.584 -0.048 0.000 1.062 839 A CA -0.168 51.778 52.037 -0.153 0.000 0.666 839 A CB 0.298 18.812 19.000 -0.810 0.000 1.281 839 A HN 1.110 nan 8.150 nan 0.000 0.421 840 A N 0.526 123.394 122.820 0.079 0.000 2.024 840 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 840 A C 1.910 179.483 177.584 -0.018 0.000 1.164 840 A CA 2.051 54.114 52.037 0.043 0.000 0.643 840 A CB -0.618 18.448 19.000 0.110 0.000 0.806 840 A HN 1.075 nan 8.150 nan 0.000 0.451 841 R N -1.006 119.459 120.500 -0.058 0.000 2.189 841 R HA 0.015 4.355 4.340 -0.000 0.000 0.223 841 R C 0.248 176.509 176.300 -0.065 0.000 1.092 841 R CA 1.398 57.459 56.100 -0.065 0.000 0.989 841 R CB -0.356 29.878 30.300 -0.109 0.000 0.876 841 R HN 0.296 nan 8.270 nan 0.000 0.457 842 N N 0.806 119.463 118.700 -0.071 0.000 2.279 842 N HA 0.145 4.885 4.740 -0.000 0.000 0.226 842 N C -1.196 174.318 175.510 0.007 0.000 1.126 842 N CA 0.035 53.071 53.050 -0.024 0.000 0.846 842 N CB 1.448 39.938 38.487 0.005 0.000 1.050 842 N HN -0.030 nan 8.380 nan 0.000 0.502 843 V N 1.815 121.711 119.914 -0.029 0.000 2.444 843 V HA 0.447 4.567 4.120 -0.000 0.000 0.294 843 V C 0.061 176.106 176.094 -0.083 0.000 1.022 843 V CA -0.717 61.558 62.300 -0.041 0.000 0.850 843 V CB 2.171 33.948 31.823 -0.076 0.000 0.992 843 V HN -0.004 nan 8.190 nan 0.000 0.426 844 L N 4.464 125.644 121.223 -0.072 0.000 2.334 844 L HA 0.679 5.019 4.340 -0.000 0.000 0.270 844 L C -0.550 176.230 176.870 -0.151 0.000 1.018 844 L CA -1.076 53.705 54.840 -0.098 0.000 0.811 844 L CB 2.126 44.149 42.059 -0.060 0.000 1.271 844 L HN 0.319 nan 8.230 nan 0.000 0.443 845 V N 1.672 121.472 119.914 -0.190 0.000 2.333 845 V HA 0.159 4.279 4.120 -0.000 0.000 0.274 845 V C 0.812 176.835 176.094 -0.119 0.000 1.028 845 V CA -0.432 61.708 62.300 -0.267 0.000 0.851 845 V CB 1.064 32.579 31.823 -0.513 0.000 1.000 845 V HN 0.757 nan 8.190 nan 0.000 0.456 846 K N 3.142 123.466 120.400 -0.127 0.000 2.076 846 K HA 0.029 4.349 4.320 -0.000 0.000 0.204 846 K C 0.783 177.414 176.600 0.052 0.000 1.051 846 K CA 1.442 57.670 56.287 -0.097 0.000 0.949 846 K CB 0.346 32.625 32.500 -0.369 0.000 0.726 846 K HN 0.862 nan 8.250 nan 0.000 0.443 847 T N -4.216 110.268 114.554 -0.116 0.000 2.853 847 T HA 0.289 4.639 4.350 -0.000 0.000 0.311 847 T C -2.608 171.816 174.700 -0.460 0.000 1.307 847 T CA -1.665 60.263 62.100 -0.288 0.000 1.019 847 T CB 1.717 70.574 68.868 -0.018 0.000 1.264 847 T HN -0.258 nan 8.240 nan 0.000 0.497 848 P HA -0.057 nan 4.420 nan 0.000 0.218 848 P C 0.786 178.236 177.300 0.251 0.000 1.146 848 P CA 1.119 63.999 63.100 -0.367 0.000 0.813 848 P CB 0.013 31.515 31.700 -0.330 0.000 0.778 849 Q N -2.694 117.236 119.800 0.217 0.000 2.246 849 Q HA 0.097 4.437 4.340 -0.000 0.000 0.202 849 Q C 0.041 176.189 176.000 0.247 0.000 0.883 849 Q CA 0.320 56.276 55.803 0.255 0.000 0.952 849 Q CB -0.207 28.614 28.738 0.138 0.000 1.078 849 Q HN 0.263 nan 8.270 nan 0.000 0.493 850 H N 0.086 119.220 119.070 0.107 0.000 3.277 850 H HA 0.400 4.956 4.556 -0.000 0.000 0.329 850 H C -1.399 173.942 175.328 0.022 0.000 1.034 850 H CA -1.143 54.959 56.048 0.090 0.000 1.530 850 H CB 0.528 30.318 29.762 0.047 0.000 1.837 850 H HN -0.032 nan 8.280 nan 0.000 0.493 851 V N 2.175 122.287 119.914 0.330 0.000 2.881 851 V HA 0.782 4.902 4.120 -0.000 0.000 0.316 851 V C -0.499 175.724 176.094 0.216 0.000 1.070 851 V CA -0.830 61.532 62.300 0.105 0.000 0.976 851 V CB 2.369 34.097 31.823 -0.157 0.000 1.038 851 V HN 0.599 nan 8.190 nan 0.000 0.446 852 K N 2.708 123.163 120.400 0.091 0.000 2.502 852 K HA 0.644 4.964 4.320 -0.000 0.000 0.257 852 K C -1.372 175.276 176.600 0.080 0.000 0.938 852 K CA -0.704 55.653 56.287 0.117 0.000 0.819 852 K CB 2.822 35.377 32.500 0.090 0.000 1.333 852 K HN 0.666 nan 8.250 nan 0.000 0.434 853 I N 1.234 121.876 120.570 0.121 0.000 2.519 853 I HA 0.209 4.379 4.170 -0.000 0.000 0.287 853 I C 0.488 176.766 176.117 0.269 0.000 1.047 853 I CA 0.124 61.529 61.300 0.177 0.000 1.381 853 I CB 1.575 39.691 38.000 0.192 0.000 1.417 853 I HN 0.597 nan 8.210 nan 0.000 0.540 854 T N 2.059 116.774 114.554 0.269 0.000 2.778 854 T HA 0.276 4.626 4.350 -0.000 0.000 0.293 854 T C -0.398 174.348 174.700 0.077 0.000 1.144 854 T CA -0.178 62.012 62.100 0.150 0.000 1.010 854 T CB 1.272 70.138 68.868 -0.003 0.000 1.325 854 T HN 0.719 nan 8.240 nan 0.000 0.515 855 D N -0.356 119.871 120.400 -0.287 0.000 3.041 855 D HA -0.134 4.506 4.640 -0.000 0.000 0.220 855 D C -0.261 175.682 176.300 -0.596 0.000 1.157 855 D CA 1.286 55.042 54.000 -0.407 0.000 0.876 855 D CB -1.694 38.976 40.800 -0.216 0.000 1.107 855 D HN 0.445 nan 8.370 nan 0.000 0.422 856 F N -2.319 117.254 119.950 -0.628 0.000 2.410 856 F HA 0.538 5.065 4.527 -0.000 0.000 0.334 856 F C 1.967 177.503 175.800 -0.440 0.000 1.134 856 F CA -0.039 57.432 58.000 -0.882 0.000 1.227 856 F CB 0.415 39.020 39.000 -0.658 0.000 1.194 856 F HN -0.020 nan 8.300 nan 0.000 0.571 857 G N 1.233 109.926 108.800 -0.177 0.000 2.396 857 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.242 857 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.242 857 G C 0.976 175.756 174.900 -0.199 0.000 1.069 857 G CA 0.418 45.438 45.100 -0.132 0.000 0.633 857 G HN 0.738 nan 8.290 nan 0.000 0.517 858 L N 0.803 121.816 121.223 -0.350 0.000 2.043 858 L HA -0.044 4.296 4.340 -0.000 0.000 0.212 858 L C 3.454 180.229 176.870 -0.157 0.000 1.075 858 L CA 2.254 56.873 54.840 -0.369 0.000 0.752 858 L CB -0.728 40.874 42.059 -0.761 0.000 0.891 858 L HN 0.564 nan 8.230 nan 0.000 0.432 859 A N 0.147 122.878 122.820 -0.149 0.000 1.884 859 A HA -0.336 3.984 4.320 -0.000 0.000 0.219 859 A C 2.358 179.983 177.584 0.068 0.000 1.197 859 A CA 2.478 54.631 52.037 0.194 0.000 0.637 859 A CB -0.594 18.442 19.000 0.061 0.000 0.827 859 A HN 0.397 nan 8.150 nan 0.000 0.450 860 K N -0.965 119.409 120.400 -0.044 0.000 2.097 860 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 860 K C 1.792 178.390 176.600 -0.004 0.000 1.050 860 K CA 1.327 57.586 56.287 -0.047 0.000 0.938 860 K CB -0.265 32.202 32.500 -0.056 0.000 0.718 860 K HN 0.318 nan 8.250 nan 0.000 0.442 861 L N 1.185 122.407 121.223 -0.002 0.000 2.353 861 L HA -0.040 4.300 4.340 -0.000 0.000 0.220 861 L C 1.051 177.944 176.870 0.039 0.000 1.133 861 L CA 1.504 56.349 54.840 0.008 0.000 0.798 861 L CB 0.038 42.088 42.059 -0.015 0.000 0.922 861 L HN 0.217 nan 8.230 nan 0.000 0.445 862 L N -0.838 120.431 121.223 0.078 0.000 3.014 862 L HA 0.402 4.742 4.340 -0.000 0.000 0.263 862 L C 0.965 177.859 176.870 0.039 0.000 1.207 862 L CA 0.218 55.105 54.840 0.078 0.000 1.017 862 L CB -0.251 41.896 42.059 0.147 0.000 1.360 862 L HN 0.325 nan 8.230 nan 0.000 0.560 863 G N 0.830 109.647 108.800 0.028 0.000 2.291 863 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.271 863 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.271 863 G C 0.889 175.798 174.900 0.016 0.000 1.099 863 G CA 0.359 45.469 45.100 0.017 0.000 0.919 863 G HN 0.436 nan 8.290 nan 0.000 0.496 864 A N 0.162 122.982 122.820 -0.001 0.000 1.929 864 A HA 0.235 4.555 4.320 -0.000 0.000 0.216 864 A C 1.824 179.452 177.584 0.074 0.000 1.176 864 A CA 1.758 53.789 52.037 -0.011 0.000 0.628 864 A CB -0.124 18.778 19.000 -0.164 0.000 0.816 864 A HN 1.131 nan 8.150 nan 0.000 0.444 865 E N -0.258 119.979 120.200 0.062 0.000 2.411 865 E HA 0.376 4.726 4.350 -0.000 0.000 0.204 865 E C -0.824 175.835 176.600 0.100 0.000 1.059 865 E CA -0.288 56.213 56.400 0.169 0.000 1.112 865 E CB 0.122 29.941 29.700 0.199 0.000 1.168 865 E HN 0.319 nan 8.360 nan 0.000 0.445 866 E N 1.985 122.227 120.200 0.069 0.000 2.256 866 E HA 0.175 4.525 4.350 -0.000 0.000 0.268 866 E C -0.749 175.873 176.600 0.038 0.000 0.877 866 E CA -0.898 55.530 56.400 0.046 0.000 0.757 866 E CB 1.452 31.170 29.700 0.031 0.000 1.183 866 E HN 0.277 nan 8.360 nan 0.000 0.418 877 P HA 0.328 nan 4.420 nan 0.000 0.226 877 P C 1.302 178.793 177.300 0.317 0.000 1.783 877 P CA -0.279 62.977 63.100 0.259 0.000 0.980 877 P CB -0.014 31.819 31.700 0.220 0.000 1.967 878 I N 0.701 121.386 120.570 0.191 0.000 2.185 878 I HA -0.276 3.894 4.170 -0.000 0.000 0.246 878 I C 1.682 177.840 176.117 0.069 0.000 1.088 878 I CA 1.702 63.052 61.300 0.084 0.000 1.347 878 I CB -0.701 37.300 38.000 0.002 0.000 1.041 878 I HN 0.269 nan 8.210 nan 0.000 0.415 879 K N -1.147 119.334 120.400 0.135 0.000 2.504 879 K HA -0.143 4.177 4.320 -0.000 0.000 0.195 879 K C 1.661 178.227 176.600 -0.057 0.000 1.036 879 K CA 0.644 56.918 56.287 -0.023 0.000 0.984 879 K CB 0.033 32.474 32.500 -0.099 0.000 0.788 879 K HN 0.454 nan 8.250 nan 0.000 0.488 880 W N 0.121 121.520 121.300 0.165 0.000 2.998 880 W HA 0.260 4.920 4.660 -0.000 0.000 0.336 880 W C 0.140 176.785 176.519 0.211 0.000 1.112 880 W CA -0.403 57.083 57.345 0.235 0.000 1.682 880 W CB 0.346 29.930 29.460 0.207 0.000 1.065 880 W HN -0.018 nan 8.180 nan 0.000 0.570 881 M N 0.668 120.394 119.600 0.210 0.000 2.235 881 M HA 0.368 4.848 4.480 -0.000 0.000 0.351 881 M C 0.667 176.575 176.300 -0.654 0.000 1.178 881 M CA -0.151 55.108 55.300 -0.067 0.000 1.143 881 M CB 1.183 33.753 32.600 -0.051 0.000 1.530 881 M HN -0.257 nan 8.290 nan 0.000 0.461 882 A N 2.074 124.388 122.820 -0.843 0.000 2.425 882 A HA 0.155 4.475 4.320 -0.000 0.000 0.242 882 A C 0.876 177.834 177.584 -1.044 0.000 1.077 882 A CA -0.513 50.624 52.037 -1.501 0.000 0.781 882 A CB 0.210 18.853 19.000 -0.595 0.000 1.020 882 A HN 0.971 nan 8.150 nan 0.000 0.494 883 L N 1.116 121.660 121.223 -1.132 0.000 2.013 883 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 883 L C 2.615 179.268 176.870 -0.361 0.000 1.073 883 L CA 2.877 57.385 54.840 -0.553 0.000 0.753 883 L CB -0.707 41.160 42.059 -0.319 0.000 0.890 883 L HN 0.902 nan 8.230 nan 0.000 0.432 884 E N -1.436 118.591 120.200 -0.288 0.000 2.204 884 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 884 E C 1.869 178.319 176.600 -0.249 0.000 0.990 884 E CA 1.485 57.787 56.400 -0.164 0.000 0.821 884 E CB -0.573 29.078 29.700 -0.082 0.000 0.750 884 E HN 0.564 nan 8.360 nan 0.000 0.477 885 S N 1.006 116.464 115.700 -0.402 0.000 2.387 885 S HA 0.039 4.509 4.470 -0.000 0.000 0.226 885 S C 2.114 176.476 174.600 -0.396 0.000 1.026 885 S CA 0.794 58.639 58.200 -0.593 0.000 0.972 885 S CB -0.189 62.543 63.200 -0.780 0.000 0.814 885 S HN 0.228 nan 8.310 nan 0.000 0.477 886 I N 1.475 121.849 120.570 -0.327 0.000 2.163 886 I HA -0.169 4.001 4.170 -0.000 0.000 0.240 886 I C 2.030 178.003 176.117 -0.241 0.000 1.081 886 I CA 1.208 62.365 61.300 -0.239 0.000 1.353 886 I CB -0.364 37.489 38.000 -0.245 0.000 1.054 886 I HN 0.215 nan 8.210 nan 0.000 0.407 887 L N -0.521 120.515 121.223 -0.312 0.000 2.072 887 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 887 L C 1.653 178.146 176.870 -0.630 0.000 1.079 887 L CA 1.132 55.687 54.840 -0.474 0.000 0.752 887 L CB -0.453 41.260 42.059 -0.578 0.000 0.906 887 L HN 0.398 nan 8.230 nan 0.000 0.436 888 H N -0.550 118.450 119.070 -0.117 0.000 2.767 888 H HA 0.286 4.842 4.556 -0.000 0.000 0.260 888 H C 0.088 175.365 175.328 -0.084 0.000 1.172 888 H CA -0.274 55.723 56.048 -0.085 0.000 1.048 888 H CB 0.588 30.305 29.762 -0.074 0.000 1.697 888 H HN 0.164 nan 8.280 nan 0.000 0.606 889 R N 0.651 121.115 120.500 -0.059 0.000 3.627 889 R HA -0.150 4.190 4.340 -0.000 0.000 0.281 889 R C -0.395 175.874 176.300 -0.051 0.000 1.140 889 R CA 0.456 56.536 56.100 -0.034 0.000 0.761 889 R CB -2.115 28.258 30.300 0.123 0.000 1.181 889 R HN 0.305 nan 8.270 nan 0.000 0.472 890 I N 1.312 121.773 120.570 -0.183 0.000 2.312 890 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 890 I C -0.004 175.954 176.117 -0.266 0.000 1.031 890 I CA -0.212 61.024 61.300 -0.106 0.000 1.293 890 I CB 0.466 38.432 38.000 -0.057 0.000 1.403 890 I HN -0.036 nan 8.210 nan 0.000 0.484 891 Y N 4.561 124.869 120.300 0.012 0.000 2.331 891 Y HA 0.481 5.031 4.550 -0.000 0.000 0.334 891 Y C 0.528 176.412 175.900 -0.026 0.000 0.960 891 Y CA -0.605 57.502 58.100 0.012 0.000 1.130 891 Y CB 2.068 40.545 38.460 0.029 0.000 1.164 891 Y HN 0.561 nan 8.280 nan 0.000 0.458 892 T N -2.951 111.662 114.554 0.098 0.000 2.778 892 T HA 0.274 4.624 4.350 -0.000 0.000 0.293 892 T C 0.457 175.137 174.700 -0.033 0.000 1.144 892 T CA -0.762 61.312 62.100 -0.043 0.000 1.010 892 T CB 1.162 70.031 68.868 0.001 0.000 1.325 892 T HN 0.628 nan 8.240 nan 0.000 0.515 893 H N 0.042 119.217 119.070 0.174 0.000 2.456 893 H HA 0.005 4.561 4.556 -0.000 0.000 0.296 893 H C 1.975 177.407 175.328 0.174 0.000 1.079 893 H CA 1.309 57.494 56.048 0.228 0.000 1.322 893 H CB 0.096 29.979 29.762 0.201 0.000 1.388 893 H HN 0.459 nan 8.280 nan 0.000 0.538 894 Q N 0.457 120.363 119.800 0.175 0.000 2.230 894 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 894 Q C 2.411 178.509 176.000 0.163 0.000 0.963 894 Q CA 1.075 56.940 55.803 0.102 0.000 0.866 894 Q CB -0.118 28.668 28.738 0.080 0.000 0.931 894 Q HN 0.545 nan 8.270 nan 0.000 0.452 895 S N 0.258 116.063 115.700 0.175 0.000 2.436 895 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 895 S C 1.339 176.136 174.600 0.328 0.000 1.014 895 S CA 0.821 59.141 58.200 0.199 0.000 0.950 895 S CB 0.005 63.248 63.200 0.072 0.000 0.784 895 S HN 0.109 nan 8.310 nan 0.000 0.504 896 D N 1.623 122.238 120.400 0.357 0.000 2.178 896 D HA 0.015 4.655 4.640 -0.000 0.000 0.202 896 D C 1.994 178.613 176.300 0.531 0.000 0.974 896 D CA 0.613 54.903 54.000 0.484 0.000 0.841 896 D CB -0.326 40.829 40.800 0.592 0.000 0.953 896 D HN 0.304 nan 8.370 nan 0.000 0.478 897 V N 0.778 120.841 119.914 0.249 0.000 2.407 897 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 897 V C 2.159 178.449 176.094 0.326 0.000 1.055 897 V CA 1.162 63.454 62.300 -0.014 0.000 1.049 897 V CB -0.395 31.245 31.823 -0.305 0.000 0.662 897 V HN 0.394 nan 8.190 nan 0.000 0.455 898 W N 1.267 122.701 121.300 0.224 0.000 2.333 898 W HA -0.205 4.455 4.660 -0.000 0.000 0.316 898 W C 2.547 179.354 176.519 0.480 0.000 1.215 898 W CA 2.192 59.760 57.345 0.372 0.000 1.278 898 W CB -0.710 28.936 29.460 0.310 0.000 1.154 898 W HN 0.329 nan 8.180 nan 0.000 0.486 899 S N -0.098 116.096 115.700 0.822 0.000 2.400 899 S HA -0.275 4.195 4.470 -0.000 0.000 0.232 899 S C 1.505 176.474 174.600 0.614 0.000 1.025 899 S CA 1.669 60.298 58.200 0.715 0.000 0.993 899 S CB -1.071 62.461 63.200 0.555 0.000 0.808 899 S HN 0.446 nan 8.310 nan 0.000 0.478 900 Y N 2.480 123.048 120.300 0.447 0.000 2.181 900 Y HA -0.075 4.475 4.550 0.000 0.000 0.288 900 Y C 2.366 178.451 175.900 0.308 0.000 1.146 900 Y CA 1.266 59.589 58.100 0.370 0.000 1.164 900 Y CB -0.945 37.791 38.460 0.460 0.000 0.982 900 Y HN 0.211 nan 8.280 nan 0.000 0.515 901 G N -0.381 108.631 108.800 0.354 0.000 2.440 901 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 901 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 901 G C 1.646 176.821 174.900 0.459 0.000 1.154 901 G CA 1.487 46.655 45.100 0.112 0.000 0.767 901 G HN 0.376 nan 8.290 nan 0.000 0.552 902 V N 0.836 121.139 119.914 0.649 0.000 2.358 902 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 902 V C 3.124 179.475 176.094 0.428 0.000 1.047 902 V CA 2.248 64.820 62.300 0.453 0.000 1.035 902 V CB -0.917 31.001 31.823 0.157 0.000 0.658 902 V HN 0.374 nan 8.190 nan 0.000 0.452 903 T N 0.167 114.949 114.554 0.381 0.000 2.720 903 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 903 T C 1.978 176.748 174.700 0.117 0.000 1.037 903 T CA 1.699 63.964 62.100 0.275 0.000 1.144 903 T CB -0.275 68.678 68.868 0.141 0.000 0.864 903 T HN 0.275 nan 8.240 nan 0.000 0.444 904 V N -0.058 119.830 119.914 -0.043 0.000 2.343 904 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 904 V C 1.980 178.128 176.094 0.090 0.000 1.051 904 V CA 1.597 63.836 62.300 -0.102 0.000 1.036 904 V CB -0.635 31.052 31.823 -0.225 0.000 0.654 904 V HN 0.656 nan 8.190 nan 0.000 0.451 905 W N 1.120 122.456 121.300 0.061 0.000 2.358 905 W HA -0.162 4.498 4.660 0.000 0.000 0.303 905 W C 2.366 178.903 176.519 0.029 0.000 1.208 905 W CA 1.900 59.303 57.345 0.096 0.000 1.274 905 W CB -0.043 29.544 29.460 0.213 0.000 1.138 905 W HN 0.282 nan 8.180 nan 0.000 0.515 906 E N 0.163 120.545 120.200 0.303 0.000 2.077 906 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 906 E C 2.189 178.740 176.600 -0.081 0.000 0.989 906 E CA 1.834 58.312 56.400 0.130 0.000 0.800 906 E CB -0.625 29.264 29.700 0.314 0.000 0.746 906 E HN 0.367 nan 8.360 nan 0.000 0.452 907 L N 0.200 121.393 121.223 -0.049 0.000 2.027 907 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 907 L C 2.492 179.166 176.870 -0.326 0.000 1.074 907 L CA 0.708 55.495 54.840 -0.087 0.000 0.745 907 L CB -0.398 41.671 42.059 0.017 0.000 0.898 907 L HN 0.227 nan 8.230 nan 0.000 0.433 908 M N -0.274 119.119 119.600 -0.346 0.000 2.374 908 M HA -0.086 4.394 4.480 -0.000 0.000 0.264 908 M C 2.034 177.917 176.300 -0.695 0.000 1.067 908 M CA 1.605 56.615 55.300 -0.484 0.000 1.103 908 M CB -1.410 31.028 32.600 -0.270 0.000 1.402 908 M HN 0.406 nan 8.290 nan 0.000 0.444 909 T N -4.228 109.920 114.554 -0.677 0.000 3.105 909 T HA 0.183 4.533 4.350 -0.000 0.000 0.253 909 T C 0.319 174.882 174.700 -0.228 0.000 1.047 909 T CA -0.449 61.320 62.100 -0.553 0.000 0.944 909 T CB -0.560 67.772 68.868 -0.894 0.000 1.016 909 T HN 0.208 nan 8.240 nan 0.000 0.544 910 F N 1.495 121.373 119.950 -0.119 0.000 3.074 910 F HA -0.050 4.477 4.527 0.000 0.000 0.287 910 F C 1.389 177.175 175.800 -0.024 0.000 0.932 910 F CA 0.789 58.771 58.000 -0.030 0.000 0.995 910 F CB -2.162 36.825 39.000 -0.021 0.000 0.966 910 F HN 0.634 nan 8.300 nan 0.000 0.721 911 G N -0.782 108.049 108.800 0.051 0.000 2.131 911 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.223 911 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.223 911 G C 0.336 175.287 174.900 0.085 0.000 0.990 911 G CA -0.007 45.147 45.100 0.091 0.000 0.671 911 G HN 0.681 nan 8.290 nan 0.000 0.521 912 S N 0.140 115.832 115.700 -0.013 0.000 2.584 912 S HA 0.408 4.878 4.470 -0.000 0.000 0.270 912 S C 0.678 175.422 174.600 0.239 0.000 1.346 912 S CA 0.049 58.278 58.200 0.048 0.000 1.018 912 S CB 0.794 63.932 63.200 -0.102 0.000 0.899 912 S HN 0.456 nan 8.310 nan 0.000 0.542 913 K N 2.912 123.469 120.400 0.262 0.000 2.201 913 K HA 0.305 4.625 4.320 -0.000 0.000 0.278 913 K C -2.436 174.295 176.600 0.218 0.000 1.027 913 K CA -1.753 54.691 56.287 0.261 0.000 0.909 913 K CB 0.479 33.094 32.500 0.191 0.000 1.062 913 K HN 0.383 nan 8.250 nan 0.000 0.465 914 P HA -0.044 nan 4.420 nan 0.000 0.271 914 P C -0.899 176.161 177.300 -0.400 0.000 1.216 914 P CA 0.060 62.787 63.100 -0.623 0.000 0.771 914 P CB 0.173 31.287 31.700 -0.975 0.000 0.864 915 Y N -1.082 119.003 120.300 -0.359 0.000 3.305 915 Y HA -0.266 4.284 4.550 0.000 0.000 0.212 915 Y C 0.683 176.519 175.900 -0.106 0.000 1.248 915 Y CA 0.403 58.367 58.100 -0.226 0.000 1.359 915 Y CB -2.692 35.617 38.460 -0.253 0.000 1.407 915 Y HN 0.383 nan 8.280 nan 0.000 0.572 916 D N 0.432 120.860 120.400 0.047 0.000 2.493 916 D HA 0.355 4.995 4.640 -0.000 0.000 0.240 916 D C 1.298 177.636 176.300 0.063 0.000 1.142 916 D CA 2.220 56.264 54.000 0.073 0.000 0.872 916 D CB 0.601 41.454 40.800 0.088 0.000 1.173 916 D HN 0.583 nan 8.370 nan 0.000 0.467 917 G N 3.442 112.277 108.800 0.057 0.000 2.358 917 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.224 917 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.224 917 G C 0.618 175.537 174.900 0.032 0.000 1.073 917 G CA 0.056 45.182 45.100 0.042 0.000 0.635 917 G HN 0.595 nan 8.290 nan 0.000 0.509 918 I N 3.701 124.292 120.570 0.036 0.000 2.598 918 I HA 0.227 4.397 4.170 -0.000 0.000 0.284 918 I C -1.827 174.283 176.117 -0.012 0.000 1.140 918 I CA -1.527 59.778 61.300 0.009 0.000 1.420 918 I CB 0.812 38.817 38.000 0.009 0.000 1.387 918 I HN -0.004 nan 8.210 nan 0.000 0.553 919 P HA 0.025 nan 4.420 nan 0.000 0.267 919 P C 0.375 177.640 177.300 -0.058 0.000 1.205 919 P CA -0.025 63.058 63.100 -0.028 0.000 0.765 919 P CB 1.025 32.709 31.700 -0.027 0.000 0.828 920 A N 3.417 126.210 122.820 -0.045 0.000 1.948 920 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 920 A C 2.120 179.653 177.584 -0.085 0.000 1.177 920 A CA 2.301 54.299 52.037 -0.066 0.000 0.636 920 A CB -1.627 17.359 19.000 -0.023 0.000 0.815 920 A HN 0.603 nan 8.150 nan 0.000 0.449 921 S N -0.344 115.319 115.700 -0.063 0.000 2.469 921 S HA -0.137 4.333 4.470 -0.000 0.000 0.238 921 S C 1.243 175.795 174.600 -0.080 0.000 0.998 921 S CA 1.418 59.579 58.200 -0.064 0.000 0.957 921 S CB -0.320 62.852 63.200 -0.046 0.000 0.764 921 S HN 0.716 nan 8.310 nan 0.000 0.514 922 E N 0.118 120.264 120.200 -0.091 0.000 2.481 922 E HA 0.235 4.585 4.350 -0.000 0.000 0.198 922 E C 1.230 177.743 176.600 -0.145 0.000 1.027 922 E CA -0.234 56.107 56.400 -0.099 0.000 0.900 922 E CB 0.110 29.764 29.700 -0.077 0.000 0.993 922 E HN 0.386 nan 8.360 nan 0.000 0.482 923 I N 1.645 122.096 120.570 -0.198 0.000 2.163 923 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 923 I C 2.620 178.589 176.117 -0.246 0.000 1.085 923 I CA 1.691 62.806 61.300 -0.308 0.000 1.347 923 I CB -1.459 36.312 38.000 -0.381 0.000 1.044 923 I HN 0.128 nan 8.210 nan 0.000 0.408 924 S N 0.393 115.980 115.700 -0.189 0.000 2.383 924 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 924 S C 2.151 176.681 174.600 -0.116 0.000 1.030 924 S CA 1.557 59.661 58.200 -0.159 0.000 1.002 924 S CB -0.713 62.397 63.200 -0.150 0.000 0.829 924 S HN 0.393 nan 8.310 nan 0.000 0.467 925 S N 2.973 118.611 115.700 -0.105 0.000 2.348 925 S HA -0.044 4.426 4.470 -0.000 0.000 0.221 925 S C 2.018 176.580 174.600 -0.063 0.000 1.033 925 S CA 1.544 59.700 58.200 -0.074 0.000 1.010 925 S CB -0.764 62.396 63.200 -0.066 0.000 0.891 925 S HN 0.824 nan 8.310 nan 0.000 0.442 926 I N -0.065 120.454 120.570 -0.083 0.000 2.394 926 I HA -0.075 4.095 4.170 -0.000 0.000 0.251 926 I C 1.941 178.035 176.117 -0.039 0.000 1.136 926 I CA 1.314 62.577 61.300 -0.062 0.000 1.425 926 I CB -0.483 37.468 38.000 -0.081 0.000 1.079 926 I HN 0.142 nan 8.210 nan 0.000 0.425 927 L N 0.945 122.135 121.223 -0.056 0.000 2.046 927 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 927 L C 2.680 179.576 176.870 0.043 0.000 1.077 927 L CA 1.614 56.465 54.840 0.018 0.000 0.747 927 L CB -0.718 41.356 42.059 0.025 0.000 0.896 927 L HN 0.316 nan 8.230 nan 0.000 0.432 928 E N 0.140 120.343 120.200 0.006 0.000 2.204 928 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 928 E C 1.866 178.477 176.600 0.019 0.000 0.989 928 E CA 0.751 57.159 56.400 0.014 0.000 0.824 928 E CB 0.006 29.700 29.700 -0.010 0.000 0.756 928 E HN 0.414 nan 8.360 nan 0.000 0.477 929 K N -0.389 120.017 120.400 0.010 0.000 2.486 929 K HA -0.003 4.317 4.320 -0.000 0.000 0.194 929 K C 1.054 177.670 176.600 0.026 0.000 1.033 929 K CA 0.543 56.838 56.287 0.013 0.000 1.004 929 K CB 0.380 32.883 32.500 0.004 0.000 0.798 929 K HN 0.274 nan 8.250 nan 0.000 0.495 930 G N 1.729 110.553 108.800 0.039 0.000 2.175 930 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 930 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 930 G C -0.355 174.576 174.900 0.052 0.000 0.982 930 G CA -0.199 44.931 45.100 0.051 0.000 0.641 930 G HN 0.368 nan 8.290 nan 0.000 0.527 931 E N 0.555 120.780 120.200 0.042 0.000 2.354 931 E HA 0.596 4.946 4.350 -0.000 0.000 0.269 931 E C 0.572 177.200 176.600 0.046 0.000 1.036 931 E CA -0.104 56.323 56.400 0.044 0.000 0.876 931 E CB 0.619 30.338 29.700 0.031 0.000 1.009 931 E HN 0.206 nan 8.360 nan 0.000 0.416 932 R N 1.378 121.902 120.500 0.040 0.000 2.817 932 R HA 0.393 4.733 4.340 -0.000 0.000 0.268 932 R C -0.611 175.607 176.300 -0.136 0.000 1.027 932 R CA -1.021 55.050 56.100 -0.048 0.000 0.928 932 R CB 0.644 30.979 30.300 0.059 0.000 1.228 932 R HN 0.445 nan 8.270 nan 0.000 0.469 933 L N 3.765 124.670 121.223 -0.529 0.000 2.514 933 L HA 0.100 4.440 4.340 -0.000 0.000 0.280 933 L C -1.506 175.339 176.870 -0.042 0.000 1.223 933 L CA -0.922 53.500 54.840 -0.696 0.000 0.864 933 L CB 0.074 41.178 42.059 -1.591 0.000 1.118 933 L HN 0.255 nan 8.230 nan 0.000 0.494 934 P HA -0.011 nan 4.420 nan 0.000 0.274 934 P C -1.169 176.192 177.300 0.101 0.000 1.237 934 P CA -0.627 62.559 63.100 0.143 0.000 0.793 934 P CB 0.694 32.458 31.700 0.107 0.000 0.977 935 Q N 2.424 121.931 119.800 -0.489 0.000 2.255 935 Q HA 0.132 4.472 4.340 -0.000 0.000 0.280 935 Q C -2.010 173.830 176.000 -0.266 0.000 1.068 935 Q CA -1.390 53.889 55.803 -0.874 0.000 0.911 935 Q CB -0.306 27.815 28.738 -1.028 0.000 1.157 935 Q HN 0.272 nan 8.270 nan 0.000 0.380 936 P HA 0.016 nan 4.420 nan 0.000 0.268 936 P C -2.243 174.988 177.300 -0.116 0.000 1.204 936 P CA -0.921 62.075 63.100 -0.174 0.000 0.768 936 P CB 0.623 32.174 31.700 -0.249 0.000 0.842 937 P HA -0.184 nan 4.420 nan 0.000 0.217 937 P C 1.185 178.480 177.300 -0.010 0.000 1.151 937 P CA 1.344 64.425 63.100 -0.033 0.000 0.849 937 P CB -0.391 31.306 31.700 -0.004 0.000 0.787 938 I N -5.038 115.532 120.570 0.000 0.000 3.428 938 I HA 0.068 4.238 4.170 -0.000 0.000 0.286 938 I C 0.119 176.247 176.117 0.018 0.000 1.287 938 I CA 0.158 61.475 61.300 0.028 0.000 1.396 938 I CB -0.778 37.262 38.000 0.067 0.000 1.062 938 I HN -0.219 nan 8.210 nan 0.000 0.471 939 C N 3.435 122.735 119.300 -0.001 0.000 2.499 939 C HA 0.372 4.832 4.460 -0.000 0.000 0.386 939 C C 1.438 176.457 174.990 0.048 0.000 1.293 939 C CA -0.369 58.670 59.018 0.036 0.000 1.884 939 C CB 0.029 27.797 27.740 0.045 0.000 2.509 939 C HN 0.567 nan 8.230 nan 0.000 0.566 940 T N 0.827 115.427 114.554 0.077 0.000 2.788 940 T HA 0.201 4.551 4.350 -0.000 0.000 0.287 940 T C 1.136 175.897 174.700 0.101 0.000 1.007 940 T CA -0.546 61.593 62.100 0.065 0.000 1.005 940 T CB 0.543 69.444 68.868 0.055 0.000 1.012 940 T HN 0.417 nan 8.240 nan 0.000 0.530 941 I N 0.798 121.423 120.570 0.091 0.000 2.454 941 I HA -0.112 4.058 4.170 -0.000 0.000 0.254 941 I C 1.919 178.105 176.117 0.115 0.000 1.156 941 I CA 1.209 62.587 61.300 0.130 0.000 1.433 941 I CB -0.696 37.360 38.000 0.094 0.000 1.082 941 I HN 0.664 nan 8.210 nan 0.000 0.432 942 D N -0.212 120.248 120.400 0.100 0.000 2.104 942 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 942 D C 2.264 178.590 176.300 0.043 0.000 0.994 942 D CA 1.771 55.826 54.000 0.092 0.000 0.830 942 D CB -0.098 40.831 40.800 0.214 0.000 0.959 942 D HN 0.284 nan 8.370 nan 0.000 0.452 943 V N 0.685 120.655 119.914 0.094 0.000 2.323 943 V HA -0.230 3.890 4.120 -0.000 0.000 0.244 943 V C 2.223 178.371 176.094 0.091 0.000 1.041 943 V CA 1.087 63.421 62.300 0.057 0.000 1.025 943 V CB -0.654 31.253 31.823 0.140 0.000 0.656 943 V HN 0.133 nan 8.190 nan 0.000 0.451 944 Y N 0.114 120.416 120.300 0.003 0.000 2.256 944 Y HA -0.247 4.303 4.550 0.000 0.000 0.288 944 Y C 2.457 178.313 175.900 -0.074 0.000 1.155 944 Y CA 1.615 59.713 58.100 -0.003 0.000 1.203 944 Y CB -0.303 38.181 38.460 0.039 0.000 0.980 944 Y HN 0.153 nan 8.280 nan 0.000 0.530 945 M N -0.863 118.659 119.600 -0.130 0.000 2.159 945 M HA -0.236 4.244 4.480 -0.000 0.000 0.263 945 M C 2.040 178.159 176.300 -0.301 0.000 1.063 945 M CA 1.737 56.890 55.300 -0.245 0.000 1.110 945 M CB -0.298 32.227 32.600 -0.125 0.000 1.374 945 M HN 0.316 nan 8.290 nan 0.000 0.411 946 I N -0.328 120.093 120.570 -0.247 0.000 2.179 946 I HA -0.368 3.802 4.170 -0.000 0.000 0.242 946 I C 2.415 178.318 176.117 -0.356 0.000 1.088 946 I CA 1.380 62.525 61.300 -0.259 0.000 1.357 946 I CB -0.363 37.486 38.000 -0.252 0.000 1.051 946 I HN 0.369 nan 8.210 nan 0.000 0.409 947 M N -0.046 119.293 119.600 -0.435 0.000 2.086 947 M HA -0.197 4.283 4.480 -0.000 0.000 0.261 947 M C 2.411 177.847 176.300 -1.439 0.000 1.067 947 M CA 1.681 56.453 55.300 -0.880 0.000 1.116 947 M CB -0.378 31.829 32.600 -0.655 0.000 1.348 947 M HN 0.083 nan 8.290 nan 0.000 0.407 948 V N 0.417 119.728 119.914 -1.005 0.000 2.407 948 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 948 V C 2.198 177.988 176.094 -0.506 0.000 1.055 948 V CA 1.721 63.607 62.300 -0.690 0.000 1.049 948 V CB -0.735 30.759 31.823 -0.547 0.000 0.662 948 V HN 0.442 nan 8.190 nan 0.000 0.455 949 K N -0.787 119.345 120.400 -0.446 0.000 2.097 949 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 949 K C 2.147 178.558 176.600 -0.315 0.000 1.049 949 K CA 1.705 57.815 56.287 -0.296 0.000 0.933 949 K CB -0.416 31.945 32.500 -0.231 0.000 0.717 949 K HN 0.478 nan 8.250 nan 0.000 0.442 950 C N -0.188 118.813 119.300 -0.498 0.000 2.419 950 C HA -0.079 4.381 4.460 -0.000 0.000 0.283 950 C C 1.313 176.043 174.990 -0.432 0.000 1.373 950 C CA 0.073 58.828 59.018 -0.439 0.000 1.781 950 C CB -0.789 26.634 27.740 -0.529 0.000 1.886 950 C HN 0.562 nan 8.230 nan 0.000 0.520 951 W N -0.125 120.850 121.300 -0.542 0.000 3.067 951 W HA 0.441 5.101 4.660 -0.000 0.000 0.417 951 W C 0.265 176.504 176.519 -0.468 0.000 1.029 951 W CA -1.092 55.599 57.345 -1.089 0.000 1.992 951 W CB -1.240 27.455 29.460 -1.275 0.000 1.122 951 W HN 0.285 nan 8.180 nan 0.000 0.681 952 M N 0.853 120.459 119.600 0.010 0.000 2.238 952 M HA 0.029 4.509 4.480 -0.000 0.000 0.347 952 M C 1.528 177.987 176.300 0.265 0.000 1.173 952 M CA -0.076 55.286 55.300 0.103 0.000 1.147 952 M CB 1.382 34.002 32.600 0.034 0.000 1.547 952 M HN -0.239 nan 8.290 nan 0.000 0.455 953 I N 0.661 121.371 120.570 0.233 0.000 2.264 953 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 953 I C 0.980 177.192 176.117 0.158 0.000 1.111 953 I CA 1.364 62.799 61.300 0.225 0.000 1.382 953 I CB -1.032 37.052 38.000 0.140 0.000 1.060 953 I HN 0.689 nan 8.210 nan 0.000 0.418 954 D N 1.528 121.996 120.400 0.113 0.000 2.383 954 D HA 0.262 4.902 4.640 -0.000 0.000 0.245 954 D C 1.280 177.631 176.300 0.086 0.000 1.263 954 D CA 0.339 54.385 54.000 0.077 0.000 0.936 954 D CB 1.034 41.863 40.800 0.048 0.000 1.053 954 D HN 0.172 nan 8.370 nan 0.000 0.507 955 A N 4.304 127.180 122.820 0.093 0.000 1.927 955 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 955 A C 1.772 179.391 177.584 0.058 0.000 1.185 955 A CA 1.540 53.634 52.037 0.095 0.000 0.639 955 A CB -0.266 18.779 19.000 0.076 0.000 0.820 955 A HN 0.609 nan 8.150 nan 0.000 0.451 956 D N -0.535 119.889 120.400 0.040 0.000 2.350 956 D HA -0.008 4.632 4.640 -0.000 0.000 0.216 956 D C 1.696 178.001 176.300 0.008 0.000 0.968 956 D CA 1.021 55.034 54.000 0.022 0.000 0.894 956 D CB -0.017 40.794 40.800 0.018 0.000 0.909 956 D HN 0.384 nan 8.370 nan 0.000 0.520 957 S N -0.179 115.529 115.700 0.012 0.000 2.528 957 S HA 0.075 4.545 4.470 -0.000 0.000 0.219 957 S C 0.843 175.428 174.600 -0.026 0.000 0.985 957 S CA -0.171 58.026 58.200 -0.006 0.000 0.914 957 S CB 0.651 63.852 63.200 0.001 0.000 0.776 957 S HN 0.200 nan 8.310 nan 0.000 0.526 958 R N 1.910 122.399 120.500 -0.018 0.000 2.694 958 R HA 0.220 4.560 4.340 -0.000 0.000 0.268 958 R C -2.644 173.599 176.300 -0.094 0.000 1.061 958 R CA -1.477 54.590 56.100 -0.055 0.000 1.133 958 R CB -0.328 29.961 30.300 -0.018 0.000 1.020 958 R HN 0.078 nan 8.270 nan 0.000 0.475 959 P HA -0.024 nan 4.420 nan 0.000 0.270 959 P C -0.769 176.413 177.300 -0.198 0.000 1.227 959 P CA 0.162 63.175 63.100 -0.146 0.000 0.788 959 P CB 0.566 32.175 31.700 -0.153 0.000 0.926 960 K N 1.062 121.364 120.400 -0.164 0.000 2.118 960 K HA 0.281 4.601 4.320 -0.000 0.000 0.254 960 K C 1.140 177.631 176.600 -0.182 0.000 0.961 960 K CA -0.523 55.660 56.287 -0.173 0.000 0.876 960 K CB 0.226 32.685 32.500 -0.068 0.000 1.077 960 K HN 0.388 nan 8.250 nan 0.000 0.440 961 F N 0.812 120.707 119.950 -0.091 0.000 2.202 961 F HA -0.185 4.342 4.527 -0.000 0.000 0.301 961 F C 2.544 178.280 175.800 -0.106 0.000 1.082 961 F CA 1.211 59.120 58.000 -0.153 0.000 1.313 961 F CB -0.022 38.889 39.000 -0.148 0.000 1.024 961 F HN 0.552 nan 8.300 nan 0.000 0.495 962 R N 0.795 121.356 120.500 0.102 0.000 2.091 962 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 962 R C 1.929 178.240 176.300 0.018 0.000 1.136 962 R CA 1.887 58.014 56.100 0.046 0.000 0.959 962 R CB -0.217 30.096 30.300 0.022 0.000 0.856 962 R HN 0.357 nan 8.270 nan 0.000 0.437 963 E N 0.079 120.274 120.200 -0.008 0.000 2.152 963 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 963 E C 2.040 178.626 176.600 -0.022 0.000 0.983 963 E CA 0.914 57.295 56.400 -0.031 0.000 0.818 963 E CB 0.006 29.671 29.700 -0.058 0.000 0.758 963 E HN 0.355 nan 8.360 nan 0.000 0.467 964 L N 0.723 121.949 121.223 0.005 0.000 2.093 964 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 964 L C 2.376 179.362 176.870 0.192 0.000 1.085 964 L CA 0.805 55.706 54.840 0.101 0.000 0.755 964 L CB -0.318 41.789 42.059 0.080 0.000 0.904 964 L HN 0.139 nan 8.230 nan 0.000 0.435 965 I N -0.019 120.618 120.570 0.111 0.000 2.142 965 I HA -0.333 3.837 4.170 -0.000 0.000 0.240 965 I C 2.447 178.605 176.117 0.067 0.000 1.078 965 I CA 1.645 63.001 61.300 0.093 0.000 1.343 965 I CB -0.294 37.731 38.000 0.043 0.000 1.046 965 I HN 0.143 nan 8.210 nan 0.000 0.405 966 I N 0.587 121.171 120.570 0.023 0.000 2.118 966 I HA -0.342 3.828 4.170 -0.000 0.000 0.241 966 I C 2.659 178.751 176.117 -0.042 0.000 1.070 966 I CA 1.818 63.111 61.300 -0.010 0.000 1.327 966 I CB -0.420 37.565 38.000 -0.024 0.000 1.034 966 I HN 0.305 nan 8.210 nan 0.000 0.405 967 E N 0.818 120.971 120.200 -0.079 0.000 2.047 967 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 967 E C 2.137 178.586 176.600 -0.251 0.000 0.987 967 E CA 1.461 57.741 56.400 -0.200 0.000 0.799 967 E CB -0.108 29.413 29.700 -0.297 0.000 0.752 967 E HN 0.338 nan 8.360 nan 0.000 0.449 968 F N 0.540 120.433 119.950 -0.096 0.000 2.293 968 F HA -0.078 4.449 4.527 -0.000 0.000 0.300 968 F C 2.565 178.294 175.800 -0.119 0.000 1.086 968 F CA 0.919 58.856 58.000 -0.106 0.000 1.375 968 F CB -0.113 38.875 39.000 -0.020 0.000 1.045 968 F HN 0.014 nan 8.300 nan 0.000 0.516 969 S N -0.330 115.412 115.700 0.069 0.000 2.383 969 S HA -0.195 4.275 4.470 -0.000 0.000 0.227 969 S C 2.082 176.658 174.600 -0.040 0.000 1.026 969 S CA 1.082 59.288 58.200 0.009 0.000 0.981 969 S CB -0.228 62.973 63.200 0.002 0.000 0.818 969 S HN 0.341 nan 8.310 nan 0.000 0.472 970 K N 1.200 121.550 120.400 -0.082 0.000 2.009 970 K HA -0.074 4.246 4.320 -0.000 0.000 0.210 970 K C 2.120 178.626 176.600 -0.157 0.000 1.049 970 K CA 1.463 57.686 56.287 -0.107 0.000 0.929 970 K CB -0.245 32.171 32.500 -0.140 0.000 0.714 970 K HN 0.298 nan 8.250 nan 0.000 0.440 971 M N 0.298 119.696 119.600 -0.337 0.000 2.213 971 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 971 M C 2.274 178.518 176.300 -0.094 0.000 1.062 971 M CA 1.477 56.468 55.300 -0.514 0.000 1.105 971 M CB -0.243 31.900 32.600 -0.761 0.000 1.385 971 M HN 0.293 nan 8.290 nan 0.000 0.417 972 A N 0.500 123.290 122.820 -0.049 0.000 2.125 972 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 972 A C 2.105 179.682 177.584 -0.011 0.000 1.156 972 A CA 1.279 53.303 52.037 -0.022 0.000 0.671 972 A CB -0.562 18.415 19.000 -0.038 0.000 0.794 972 A HN 0.473 nan 8.150 nan 0.000 0.459 973 R N -1.172 119.331 120.500 0.004 0.000 2.193 973 R HA 0.002 4.342 4.340 -0.000 0.000 0.213 973 R C -0.085 176.245 176.300 0.050 0.000 1.055 973 R CA 1.117 57.227 56.100 0.016 0.000 0.995 973 R CB 0.094 30.403 30.300 0.015 0.000 0.893 973 R HN 0.380 nan 8.270 nan 0.000 0.459 974 D N -0.378 120.090 120.400 0.114 0.000 2.849 974 D HA 0.122 4.762 4.640 -0.000 0.000 0.314 974 D C -1.830 174.597 176.300 0.212 0.000 1.210 974 D CA -2.066 52.018 54.000 0.139 0.000 0.756 974 D CB 0.913 41.806 40.800 0.156 0.000 1.222 974 D HN -0.156 nan 8.370 nan 0.000 0.521 975 P HA -0.253 nan 4.420 nan 0.000 0.215 975 P C 1.191 178.566 177.300 0.125 0.000 1.163 975 P CA 1.269 64.453 63.100 0.140 0.000 0.894 975 P CB 0.337 32.066 31.700 0.049 0.000 0.791 976 Q N -0.909 118.926 119.800 0.058 0.000 2.508 976 Q HA -0.120 4.220 4.340 -0.000 0.000 0.214 976 Q C 2.394 178.375 176.000 -0.031 0.000 0.979 976 Q CA 0.575 56.390 55.803 0.021 0.000 0.911 976 Q CB -0.330 28.412 28.738 0.007 0.000 0.969 976 Q HN 0.332 nan 8.270 nan 0.000 0.504 977 R N -0.488 119.962 120.500 -0.084 0.000 2.173 977 R HA -0.067 4.273 4.340 -0.000 0.000 0.208 977 R C 0.768 176.785 176.300 -0.472 0.000 1.035 977 R CA 0.794 56.704 56.100 -0.317 0.000 1.004 977 R CB 0.306 30.308 30.300 -0.496 0.000 0.917 977 R HN 0.239 nan 8.270 nan 0.000 0.462 978 Y N -0.413 119.889 120.300 0.002 0.000 2.498 978 Y HA 0.329 4.879 4.550 -0.000 0.000 0.259 978 Y C 0.209 176.119 175.900 0.017 0.000 1.086 978 Y CA -0.152 57.951 58.100 0.006 0.000 1.287 978 Y CB 0.868 39.331 38.460 0.004 0.000 1.146 978 Y HN -0.131 nan 8.280 nan 0.000 0.523 979 L N 0.708 122.013 121.223 0.136 0.000 2.381 979 L HA 0.503 4.843 4.340 -0.000 0.000 0.274 979 L C -1.173 175.731 176.870 0.056 0.000 0.988 979 L CA -0.951 53.944 54.840 0.091 0.000 0.824 979 L CB 2.533 44.648 42.059 0.092 0.000 1.263 979 L HN -0.346 nan 8.230 nan 0.000 0.410 980 V N 5.186 125.127 119.914 0.045 0.000 2.288 980 V HA 0.391 4.511 4.120 -0.000 0.000 0.266 980 V C 0.071 176.196 176.094 0.052 0.000 1.048 980 V CA -0.044 62.276 62.300 0.034 0.000 0.842 980 V CB 0.936 32.769 31.823 0.017 0.000 1.064 980 V HN 0.489 nan 8.190 nan 0.000 0.472 981 I N 4.108 124.713 120.570 0.059 0.000 2.382 981 I HA 0.338 4.508 4.170 -0.000 0.000 0.286 981 I C 0.361 176.503 176.117 0.042 0.000 1.002 981 I CA -0.491 60.854 61.300 0.074 0.000 1.135 981 I CB 1.792 39.860 38.000 0.112 0.000 1.288 981 I HN 0.523 nan 8.210 nan 0.000 0.448 982 Q N 4.232 124.048 119.800 0.027 0.000 2.263 982 Q HA 0.129 4.469 4.340 -0.000 0.000 0.289 982 Q C 1.071 177.075 176.000 0.005 0.000 1.061 982 Q CA 0.835 56.644 55.803 0.010 0.000 0.927 982 Q CB 0.516 29.254 28.738 -0.001 0.000 1.154 982 Q HN 0.998 nan 8.270 nan 0.000 0.378 983 G N 3.177 111.981 108.800 0.006 0.000 2.246 983 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.273 983 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.273 983 G C 0.455 175.363 174.900 0.014 0.000 1.055 983 G CA 0.293 45.396 45.100 0.006 0.000 0.851 983 G HN 0.828 nan 8.290 nan 0.000 0.500 984 D N 0.096 120.509 120.400 0.023 0.000 2.084 984 D HA -0.057 4.583 4.640 -0.000 0.000 0.196 984 D C 2.158 178.479 176.300 0.034 0.000 0.985 984 D CA 1.339 55.360 54.000 0.035 0.000 0.826 984 D CB -0.054 40.770 40.800 0.040 0.000 0.978 984 D HN 0.687 nan 8.370 nan 0.000 0.456 985 E N -0.086 120.130 120.200 0.026 0.000 2.273 985 E HA -0.196 4.154 4.350 -0.000 0.000 0.198 985 E C 0.689 177.306 176.600 0.028 0.000 1.002 985 E CA 0.601 57.016 56.400 0.025 0.000 0.828 985 E CB -0.134 29.577 29.700 0.018 0.000 0.747 985 E HN 0.380 nan 8.360 nan 0.000 0.491 986 R N 0.445 120.961 120.500 0.026 0.000 2.664 986 R HA 0.455 4.795 4.340 -0.000 0.000 0.281 986 R C -0.461 175.855 176.300 0.027 0.000 1.383 986 R CA -0.159 55.956 56.100 0.026 0.000 1.563 986 R CB 0.299 30.609 30.300 0.018 0.000 1.131 986 R HN -0.088 nan 8.270 nan 0.000 0.599 997 F N 0.790 120.494 119.950 -0.410 0.000 2.162 997 F HA -0.096 4.431 4.527 -0.000 0.000 0.528 997 F C -0.428 175.108 175.800 -0.440 0.000 1.298 997 F CA -1.022 56.752 58.000 -0.378 0.000 1.692 997 F CB -1.111 37.862 39.000 -0.046 0.000 2.719 997 F HN 0.223 nan 8.300 nan 0.000 0.721 998 Y N 3.593 123.998 120.300 0.174 0.000 2.738 998 Y HA -0.167 4.383 4.550 0.000 0.000 0.293 998 Y C 2.125 178.068 175.900 0.073 0.000 1.156 998 Y CA 0.936 59.061 58.100 0.042 0.000 1.410 998 Y CB -0.534 37.800 38.460 -0.209 0.000 0.966 998 Y HN 0.426 nan 8.280 nan 0.000 0.568 999 R N 0.611 121.246 120.500 0.225 0.000 2.052 999 R HA 0.054 4.394 4.340 -0.000 0.000 0.224 999 R C 2.363 178.695 176.300 0.054 0.000 1.165 999 R CA 1.179 57.343 56.100 0.107 0.000 0.939 999 R CB -1.049 29.279 30.300 0.046 0.000 0.834 999 R HN 0.303 nan 8.270 nan 0.000 0.435 1000 A N 0.775 123.616 122.820 0.036 0.000 2.248 1000 A HA -0.071 4.249 4.320 -0.000 0.000 0.210 1000 A C 1.937 179.525 177.584 0.007 0.000 1.174 1000 A CA 0.678 52.723 52.037 0.013 0.000 0.750 1000 A CB -0.249 18.753 19.000 0.003 0.000 0.780 1000 A HN 0.216 nan 8.150 nan 0.000 0.478 1001 L N -1.885 119.342 121.223 0.007 0.000 2.221 1001 L HA 0.151 4.491 4.340 -0.000 0.000 0.202 1001 L C 2.140 179.034 176.870 0.039 0.000 1.074 1001 L CA 1.353 56.194 54.840 0.001 0.000 0.795 1001 L CB -0.184 41.843 42.059 -0.054 0.000 0.960 1001 L HN 0.242 nan 8.230 nan 0.000 0.458 1002 M N -1.117 118.517 119.600 0.058 0.000 2.557 1002 M HA 0.132 4.612 4.480 -0.000 0.000 0.262 1002 M C 0.447 176.771 176.300 0.040 0.000 1.168 1002 M CA 0.439 55.772 55.300 0.054 0.000 1.194 1002 M CB -0.781 31.852 32.600 0.055 0.000 1.311 1002 M HN 0.079 nan 8.290 nan 0.000 0.489 1011 V N 0.989 120.926 119.914 0.038 0.000 2.487 1011 V HA 0.761 4.881 4.120 -0.000 0.000 0.298 1011 V C -0.208 175.929 176.094 0.071 0.000 1.028 1011 V CA -0.068 62.271 62.300 0.064 0.000 0.860 1011 V CB 1.550 33.436 31.823 0.104 0.000 0.991 1011 V HN 1.019 nan 8.190 nan 0.000 0.427 1012 D N 4.989 125.430 120.400 0.069 0.000 2.493 1012 D HA 0.348 4.988 4.640 -0.000 0.000 0.240 1012 D C 1.368 177.728 176.300 0.100 0.000 1.142 1012 D CA 0.953 54.992 54.000 0.066 0.000 0.872 1012 D CB 1.643 42.474 40.800 0.052 0.000 1.173 1012 D HN 0.903 nan 8.370 nan 0.000 0.467 1013 A N 2.935 125.809 122.820 0.091 0.000 1.997 1013 A HA -0.294 4.026 4.320 -0.000 0.000 0.221 1013 A C 1.747 179.422 177.584 0.152 0.000 1.172 1013 A CA 1.785 53.901 52.037 0.131 0.000 0.645 1013 A CB -0.393 18.663 19.000 0.094 0.000 0.813 1013 A HN 0.616 nan 8.150 nan 0.000 0.454 1014 D N -1.020 119.435 120.400 0.092 0.000 2.117 1014 D HA 0.025 4.665 4.640 -0.000 0.000 0.197 1014 D C 2.394 178.744 176.300 0.084 0.000 0.987 1014 D CA 1.850 55.891 54.000 0.070 0.000 0.829 1014 D CB -0.091 40.728 40.800 0.031 0.000 0.961 1014 D HN 0.594 nan 8.370 nan 0.000 0.460 1015 E N -0.439 119.817 120.200 0.094 0.000 2.208 1015 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 1015 E C 0.950 177.611 176.600 0.103 0.000 0.988 1015 E CA 0.524 56.972 56.400 0.081 0.000 0.828 1015 E CB -0.683 29.060 29.700 0.073 0.000 0.763 1015 E HN 0.469 nan 8.360 nan 0.000 0.478 1016 Y N 0.000 120.314 120.300 0.023 0.000 2.660 1016 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 1016 Y CA 0.000 58.112 58.100 0.021 0.000 1.940 1016 Y CB 0.000 38.475 38.460 0.026 0.000 1.050 1016 Y HN 0.000 nan 8.280 nan 0.000 0.758