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 1xkk_1_A DATA FIRST_RESID 702 DATA SEQUENCE ALLRILKETE FKKIKVLGSG AFGTVYKGLW IPXXXXVKIP VAIKELREXX 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 XXXSNFYRAL DATA SEQUENCE MDEXXXXXVV DADEYLI 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 0.000 177.645 177.584 0.102 0.000 1.274 702 A CA 0.000 52.094 52.037 0.095 0.000 0.836 702 A CB 0.000 19.054 19.000 0.090 0.000 0.831 703 L N 1.991 123.290 121.223 0.127 0.000 2.046 703 L HA 0.140 4.481 4.340 0.001 0.000 0.208 703 L C 0.736 177.635 176.870 0.050 0.000 1.077 703 L CA 2.275 57.169 54.840 0.090 0.000 0.747 703 L CB -0.276 41.857 42.059 0.123 0.000 0.896 703 L HN 0.812 nan 8.230 nan 0.000 0.432 704 L N 1.311 122.598 121.223 0.107 0.000 2.335 704 L HA 0.354 4.695 4.340 0.001 0.000 0.268 704 L C -0.130 176.761 176.870 0.036 0.000 1.037 704 L CA -0.270 54.602 54.840 0.053 0.000 0.895 704 L CB 0.301 42.435 42.059 0.126 0.000 1.266 704 L HN 0.087 nan 8.230 nan 0.000 0.439 705 R N 5.125 125.624 120.500 -0.002 0.000 2.522 705 R HA 0.233 4.573 4.340 0.001 0.000 0.284 705 R C -0.431 175.849 176.300 -0.034 0.000 1.032 705 R CA -0.218 55.887 56.100 0.007 0.000 1.049 705 R CB 0.587 30.895 30.300 0.013 0.000 0.956 705 R HN 0.487 nan 8.270 nan 0.000 0.422 706 I N 5.967 126.544 120.570 0.012 0.000 2.241 706 I HA 0.106 4.276 4.170 0.001 0.000 0.294 706 I C 0.550 176.688 176.117 0.034 0.000 1.145 706 I CA -0.191 61.114 61.300 0.008 0.000 1.261 706 I CB -0.309 37.708 38.000 0.029 0.000 1.475 706 I HN 0.420 nan 8.210 nan 0.000 0.533 707 L N 5.492 126.712 121.223 -0.004 0.000 2.426 707 L HA 0.183 4.523 4.340 0.001 0.000 0.271 707 L C 0.775 177.759 176.870 0.189 0.000 1.169 707 L CA -0.293 54.602 54.840 0.091 0.000 0.836 707 L CB 0.342 42.381 42.059 -0.034 0.000 1.112 707 L HN 0.431 nan 8.230 nan 0.000 0.465 708 K N 1.706 122.234 120.400 0.215 0.000 2.205 708 K HA 0.079 4.399 4.320 0.001 0.000 0.279 708 K C 0.749 177.435 176.600 0.143 0.000 1.027 708 K CA -0.382 55.996 56.287 0.152 0.000 0.932 708 K CB 1.326 33.886 32.500 0.101 0.000 1.032 708 K HN 0.476 nan 8.250 nan 0.000 0.466 709 E N 1.027 121.249 120.200 0.037 0.000 2.301 709 E HA -0.257 4.093 4.350 0.001 0.000 0.202 709 E C 1.158 177.533 176.600 -0.376 0.000 1.017 709 E CA 1.959 58.238 56.400 -0.201 0.000 0.831 709 E CB 0.167 29.790 29.700 -0.128 0.000 0.742 709 E HN 0.752 nan 8.360 nan 0.000 0.491 710 T N -3.164 111.292 114.554 -0.163 0.000 3.081 710 T HA 0.061 4.411 4.350 0.001 0.000 0.255 710 T C 1.282 175.942 174.700 -0.068 0.000 1.113 710 T CA 0.339 62.358 62.100 -0.134 0.000 1.082 710 T CB 0.093 68.927 68.868 -0.057 0.000 0.939 710 T HN 0.168 nan 8.240 nan 0.000 0.506 711 E N 0.569 120.796 120.200 0.044 0.000 2.216 711 E HA 0.174 4.524 4.350 0.001 0.000 0.192 711 E C 0.102 176.948 176.600 0.410 0.000 0.988 711 E CA 0.449 57.008 56.400 0.265 0.000 0.834 711 E CB 0.022 30.003 29.700 0.469 0.000 0.772 711 E HN 0.806 nan 8.360 nan 0.000 0.479 712 F N -1.222 118.818 119.950 0.150 0.000 2.620 712 F HA 0.799 5.326 4.527 0.000 0.000 0.320 712 F C -0.533 175.288 175.800 0.036 0.000 1.069 712 F CA -1.426 56.651 58.000 0.129 0.000 0.953 712 F CB 1.051 40.082 39.000 0.051 0.000 1.322 712 F HN -0.390 nan 8.300 nan 0.000 0.479 713 K N 1.395 121.865 120.400 0.117 0.000 2.513 713 K HA 0.545 4.865 4.320 0.001 0.000 0.251 713 K C -1.428 175.210 176.600 0.064 0.000 0.939 713 K CA -1.144 55.130 56.287 -0.022 0.000 0.793 713 K CB 1.397 33.874 32.500 -0.039 0.000 1.241 713 K HN 0.800 nan 8.250 nan 0.000 0.431 714 K N 2.249 122.641 120.400 -0.013 0.000 2.297 714 K HA 0.447 4.767 4.320 0.001 0.000 0.286 714 K C 0.243 176.834 176.600 -0.016 0.000 1.053 714 K CA -0.277 55.988 56.287 -0.037 0.000 0.940 714 K CB 0.809 33.112 32.500 -0.329 0.000 1.019 714 K HN 0.618 nan 8.250 nan 0.000 0.475 715 I N 1.124 121.725 120.570 0.052 0.000 3.300 715 I HA 0.011 4.182 4.170 0.001 0.000 0.279 715 I C 0.433 176.595 176.117 0.076 0.000 1.172 715 I CA 0.416 61.744 61.300 0.047 0.000 1.431 715 I CB 0.318 38.343 38.000 0.042 0.000 1.240 715 I HN 0.391 nan 8.210 nan 0.000 0.453 716 K N 0.868 121.341 120.400 0.122 0.000 2.466 716 K HA 0.546 4.866 4.320 0.001 0.000 0.260 716 K C -1.073 175.644 176.600 0.195 0.000 1.011 716 K CA -0.702 55.659 56.287 0.123 0.000 0.871 716 K CB 3.063 35.600 32.500 0.063 0.000 1.404 716 K HN -0.301 nan 8.250 nan 0.000 0.450 717 V N 2.935 122.917 119.914 0.113 0.000 2.407 717 V HA 0.209 4.329 4.120 0.001 0.000 0.278 717 V C 1.504 177.569 176.094 -0.048 0.000 1.037 717 V CA -0.257 62.036 62.300 -0.011 0.000 0.900 717 V CB 0.991 32.776 31.823 -0.063 0.000 0.983 717 V HN 0.611 nan 8.190 nan 0.000 0.459 718 L N 3.649 124.817 121.223 -0.091 0.000 2.116 718 L HA 0.492 4.832 4.340 0.001 0.000 0.200 718 L C 1.093 177.920 176.870 -0.071 0.000 1.084 718 L CA 1.265 56.074 54.840 -0.051 0.000 0.766 718 L CB -0.030 42.011 42.059 -0.030 0.000 0.930 718 L HN 0.812 nan 8.230 nan 0.000 0.453 719 G N -1.319 107.409 108.800 -0.120 0.000 2.466 719 G HA2 0.346 4.307 3.960 0.001 0.000 0.291 719 G HA3 0.346 4.307 3.960 0.001 0.000 0.291 719 G C -1.559 173.263 174.900 -0.129 0.000 1.460 719 G CA -0.180 44.860 45.100 -0.100 0.000 0.791 719 G HN 0.031 nan 8.290 nan 0.000 0.505 720 S N -0.292 115.350 115.700 -0.096 0.000 2.429 720 S HA 0.785 5.255 4.470 0.001 0.000 0.302 720 S C 0.655 175.217 174.600 -0.063 0.000 1.115 720 S CA 0.179 58.326 58.200 -0.090 0.000 1.095 720 S CB 1.491 64.646 63.200 -0.075 0.000 0.987 720 S HN 1.479 nan 8.310 nan 0.000 0.474 721 G N 1.052 109.820 108.800 -0.053 0.000 2.606 721 G HA2 0.612 4.572 3.960 0.001 0.000 0.262 721 G HA3 0.612 4.572 3.960 0.001 0.000 0.262 721 G C 0.722 175.568 174.900 -0.090 0.000 1.394 721 G CA -0.522 44.553 45.100 -0.041 0.000 1.044 721 G HN 1.042 nan 8.290 nan 0.000 0.553 722 A N -1.682 121.038 122.820 -0.166 0.000 2.195 722 A HA 0.428 4.748 4.320 0.001 0.000 0.210 722 A C 1.472 178.704 177.584 -0.587 0.000 1.165 722 A CA 0.523 52.321 52.037 -0.398 0.000 0.806 722 A CB -0.109 18.554 19.000 -0.562 0.000 0.847 722 A HN 0.413 nan 8.150 nan 0.000 0.482 723 F N -1.177 118.749 119.950 -0.041 0.000 2.712 723 F HA 0.458 4.985 4.527 0.000 0.000 0.297 723 F C 1.276 177.055 175.800 -0.036 0.000 1.114 723 F CA 0.601 58.578 58.000 -0.039 0.000 1.305 723 F CB 0.769 39.738 39.000 -0.051 0.000 1.086 723 F HN 0.326 nan 8.300 nan 0.000 0.599 724 G N -0.628 108.233 108.800 0.102 0.000 2.322 724 G HA2 0.355 4.316 3.960 0.001 0.000 0.295 724 G HA3 0.355 4.316 3.960 0.001 0.000 0.295 724 G C -1.491 173.409 174.900 0.000 0.000 1.369 724 G CA -0.828 44.302 45.100 0.051 0.000 0.821 724 G HN -0.251 nan 8.290 nan 0.000 0.536 725 T N 0.374 114.913 114.554 -0.025 0.000 2.837 725 T HA 0.567 4.917 4.350 0.001 0.000 0.285 725 T C 0.075 174.658 174.700 -0.195 0.000 0.984 725 T CA -0.264 61.745 62.100 -0.151 0.000 1.049 725 T CB 1.524 70.256 68.868 -0.228 0.000 0.947 725 T HN 0.584 nan 8.240 nan 0.000 0.472 726 V N 4.049 123.810 119.914 -0.255 0.000 2.435 726 V HA 0.492 4.612 4.120 0.001 0.000 0.290 726 V C -0.987 174.931 176.094 -0.293 0.000 1.030 726 V CA -0.858 61.345 62.300 -0.162 0.000 0.881 726 V CB 0.677 32.457 31.823 -0.073 0.000 0.983 726 V HN 0.787 nan 8.190 nan 0.000 0.445 727 Y N 2.660 122.965 120.300 0.008 0.000 2.549 727 Y HA 0.627 5.177 4.550 0.000 0.000 0.339 727 Y C 0.270 176.180 175.900 0.017 0.000 1.053 727 Y CA -1.095 57.016 58.100 0.018 0.000 1.105 727 Y CB 1.897 40.377 38.460 0.034 0.000 1.258 727 Y HN 0.627 nan 8.280 nan 0.000 0.478 728 K N 0.607 121.121 120.400 0.190 0.000 2.207 728 K HA 0.926 5.246 4.320 0.001 0.000 0.255 728 K C -0.459 176.215 176.600 0.122 0.000 0.941 728 K CA -0.644 55.712 56.287 0.116 0.000 0.825 728 K CB 2.124 34.667 32.500 0.073 0.000 1.119 728 K HN 0.800 nan 8.250 nan 0.000 0.430 729 G N 1.838 110.700 108.800 0.104 0.000 2.578 729 G HA2 0.431 4.392 3.960 0.001 0.000 0.302 729 G HA3 0.431 4.392 3.960 0.001 0.000 0.302 729 G C -1.754 173.211 174.900 0.109 0.000 1.243 729 G CA -1.118 44.046 45.100 0.105 0.000 0.843 729 G HN 0.471 nan 8.290 nan 0.000 0.486 730 L N -0.537 120.765 121.223 0.132 0.000 2.354 730 L HA 0.660 5.000 4.340 0.001 0.000 0.269 730 L C -1.398 175.630 176.870 0.262 0.000 1.005 730 L CA -0.800 54.128 54.840 0.147 0.000 0.819 730 L CB 2.723 44.833 42.059 0.085 0.000 1.311 730 L HN 0.618 nan 8.230 nan 0.000 0.423 731 W N 4.609 125.915 121.300 0.010 0.000 2.471 731 W HA 0.591 5.252 4.660 0.000 0.000 0.318 731 W C -1.356 175.139 176.519 -0.041 0.000 1.034 731 W CA -1.191 56.162 57.345 0.015 0.000 1.224 731 W CB 0.973 30.405 29.460 -0.048 0.000 1.335 731 W HN 0.202 nan 8.180 nan 0.000 0.452 732 I N 10.112 130.659 120.570 -0.040 0.000 2.442 732 I HA 0.182 4.353 4.170 0.001 0.000 0.279 732 I C -1.599 174.305 176.117 -0.355 0.000 1.081 732 I CA -1.773 59.377 61.300 -0.251 0.000 1.197 732 I CB 0.463 38.422 38.000 -0.070 0.000 1.394 732 I HN 0.138 nan 8.210 nan 0.000 0.488 739 K N 6.225 126.556 120.400 -0.115 0.000 2.213 739 K HA 0.704 5.024 4.320 0.001 0.000 0.270 739 K C -0.991 175.554 176.600 -0.093 0.000 1.002 739 K CA -0.415 55.809 56.287 -0.104 0.000 0.868 739 K CB 1.917 34.393 32.500 -0.041 0.000 1.093 739 K HN 0.577 nan 8.250 nan 0.000 0.454 740 I N 5.190 125.704 120.570 -0.093 0.000 2.355 740 I HA 0.227 4.397 4.170 0.001 0.000 0.288 740 I C -2.111 174.061 176.117 0.093 0.000 0.999 740 I CA -2.681 58.608 61.300 -0.018 0.000 1.163 740 I CB 1.560 39.515 38.000 -0.074 0.000 1.316 740 I HN 0.340 nan 8.210 nan 0.000 0.454 741 P HA 0.053 nan 4.420 nan 0.000 0.262 741 P C -0.594 176.756 177.300 0.084 0.000 1.199 741 P CA 0.209 63.352 63.100 0.072 0.000 0.763 741 P CB 0.837 32.565 31.700 0.048 0.000 0.790 742 V N 0.508 120.473 119.914 0.084 0.000 3.130 742 V HA 0.935 5.055 4.120 0.001 0.000 0.310 742 V C -0.818 175.297 176.094 0.034 0.000 1.158 742 V CA -1.588 60.742 62.300 0.049 0.000 1.029 742 V CB 1.827 33.666 31.823 0.027 0.000 1.057 742 V HN 0.565 nan 8.190 nan 0.000 0.436 743 A N 2.375 125.195 122.820 -0.000 0.000 2.317 743 A HA 0.915 5.236 4.320 0.001 0.000 0.327 743 A C -0.668 176.901 177.584 -0.025 0.000 1.178 743 A CA -0.661 51.382 52.037 0.010 0.000 0.817 743 A CB 0.658 19.657 19.000 -0.001 0.000 1.189 743 A HN 0.911 nan 8.150 nan 0.000 0.489 744 I N 1.899 122.490 120.570 0.036 0.000 2.418 744 I HA 0.335 4.506 4.170 0.001 0.000 0.287 744 I C -0.034 176.146 176.117 0.105 0.000 1.008 744 I CA -0.325 60.986 61.300 0.017 0.000 1.104 744 I CB 1.938 39.980 38.000 0.069 0.000 1.264 744 I HN 0.660 nan 8.210 nan 0.000 0.438 745 K N 6.093 126.503 120.400 0.017 0.000 2.293 745 K HA 0.354 4.674 4.320 0.001 0.000 0.267 745 K C -0.644 175.992 176.600 0.060 0.000 1.010 745 K CA -0.469 55.842 56.287 0.040 0.000 0.875 745 K CB 1.153 33.636 32.500 -0.028 0.000 1.106 745 K HN 0.522 nan 8.250 nan 0.000 0.450 746 E N 5.419 125.705 120.200 0.144 0.000 2.109 746 E HA 0.179 4.529 4.350 0.001 0.000 0.278 746 E C -0.562 176.092 176.600 0.091 0.000 0.954 746 E CA -0.605 55.873 56.400 0.130 0.000 0.779 746 E CB 0.764 30.599 29.700 0.225 0.000 1.093 746 E HN 0.558 nan 8.360 nan 0.000 0.401 747 L N 3.614 124.871 121.223 0.056 0.000 2.483 747 L HA 0.074 4.415 4.340 0.001 0.000 0.276 747 L C 2.202 179.107 176.870 0.058 0.000 1.213 747 L CA 0.277 55.151 54.840 0.057 0.000 0.843 747 L CB 0.202 42.285 42.059 0.039 0.000 1.107 747 L HN 0.764 nan 8.230 nan 0.000 0.487 748 R N 3.030 123.564 120.500 0.058 0.000 2.171 748 R HA -0.112 4.228 4.340 0.001 0.000 0.226 748 R C 1.050 177.371 176.300 0.036 0.000 1.113 748 R CA 2.165 58.289 56.100 0.040 0.000 0.887 748 R CB -1.537 28.779 30.300 0.026 0.000 0.830 748 R HN 0.827 nan 8.270 nan 0.000 0.432 755 A N 1.712 124.533 122.820 0.002 0.000 2.277 755 A HA -0.016 4.304 4.320 0.001 0.000 0.208 755 A C 1.449 179.032 177.584 -0.001 0.000 1.202 755 A CA 1.308 53.345 52.037 0.001 0.000 0.762 755 A CB -1.142 17.860 19.000 0.003 0.000 0.770 755 A HN 0.688 nan 8.150 nan 0.000 0.487 756 N N -0.392 118.308 118.700 -0.001 0.000 2.550 756 N HA -0.104 4.637 4.740 0.001 0.000 0.186 756 N C 1.944 177.452 175.510 -0.004 0.000 1.110 756 N CA 0.757 53.806 53.050 -0.003 0.000 0.912 756 N CB -0.095 38.391 38.487 -0.001 0.000 0.968 756 N HN 0.663 nan 8.380 nan 0.000 0.448 757 K N 1.442 121.840 120.400 -0.004 0.000 2.002 757 K HA -0.143 4.177 4.320 0.001 0.000 0.209 757 K C 2.215 178.812 176.600 -0.006 0.000 1.048 757 K CA 1.816 58.099 56.287 -0.006 0.000 0.930 757 K CB -1.590 30.906 32.500 -0.007 0.000 0.714 757 K HN 0.447 nan 8.250 nan 0.000 0.438 758 E N 0.975 121.173 120.200 -0.005 0.000 2.077 758 E HA -0.050 4.301 4.350 0.001 0.000 0.193 758 E C 2.077 178.674 176.600 -0.005 0.000 0.989 758 E CA 1.383 57.781 56.400 -0.004 0.000 0.800 758 E CB -0.616 29.082 29.700 -0.003 0.000 0.746 758 E HN 0.653 nan 8.360 nan 0.000 0.452 759 I N 0.077 120.642 120.570 -0.009 0.000 2.226 759 I HA -0.209 3.962 4.170 0.001 0.000 0.245 759 I C 2.755 178.866 176.117 -0.010 0.000 1.100 759 I CA 1.131 62.421 61.300 -0.016 0.000 1.374 759 I CB -0.192 37.797 38.000 -0.018 0.000 1.057 759 I HN 0.226 nan 8.210 nan 0.000 0.413 760 L N 0.290 121.512 121.223 -0.001 0.000 2.131 760 L HA -0.244 4.096 4.340 0.001 0.000 0.210 760 L C 2.174 179.070 176.870 0.043 0.000 1.092 760 L CA 1.336 56.185 54.840 0.015 0.000 0.759 760 L CB -0.577 41.486 42.059 0.007 0.000 0.903 760 L HN 0.292 nan 8.230 nan 0.000 0.435 761 D N 0.118 120.535 120.400 0.027 0.000 2.084 761 D HA -0.253 4.388 4.640 0.001 0.000 0.194 761 D C 2.075 178.423 176.300 0.081 0.000 0.990 761 D CA 1.294 55.321 54.000 0.045 0.000 0.826 761 D CB 0.184 40.994 40.800 0.016 0.000 0.971 761 D HN 0.119 nan 8.370 nan 0.000 0.453 762 E N -0.263 119.959 120.200 0.036 0.000 2.150 762 E HA -0.023 4.327 4.350 0.001 0.000 0.193 762 E C 1.838 178.445 176.600 0.011 0.000 0.985 762 E CA 1.164 57.576 56.400 0.020 0.000 0.814 762 E CB -0.448 29.236 29.700 -0.026 0.000 0.752 762 E HN 0.295 nan 8.360 nan 0.000 0.466 763 A N -0.142 122.680 122.820 0.004 0.000 1.908 763 A HA -0.232 4.088 4.320 0.001 0.000 0.218 763 A C 2.162 179.754 177.584 0.014 0.000 1.181 763 A CA 1.697 53.720 52.037 -0.024 0.000 0.627 763 A CB -1.104 17.883 19.000 -0.021 0.000 0.818 763 A HN 0.533 nan 8.150 nan 0.000 0.445 764 Y N 0.639 120.921 120.300 -0.031 0.000 2.165 764 Y HA -0.214 4.336 4.550 0.001 0.000 0.286 764 Y C 2.412 178.319 175.900 0.012 0.000 1.155 764 Y CA 1.871 59.964 58.100 -0.011 0.000 1.164 764 Y CB -0.397 38.060 38.460 -0.005 0.000 0.978 764 Y HN 0.079 nan 8.280 nan 0.000 0.513 765 V N 0.290 120.227 119.914 0.038 0.000 2.295 765 V HA -0.387 3.734 4.120 0.001 0.000 0.246 765 V C 2.351 178.454 176.094 0.014 0.000 1.049 765 V CA 2.392 64.700 62.300 0.013 0.000 1.024 765 V CB -0.656 31.220 31.823 0.089 0.000 0.648 765 V HN 0.452 nan 8.190 nan 0.000 0.447 766 M N -0.318 119.277 119.600 -0.008 0.000 2.358 766 M HA -0.105 4.375 4.480 0.001 0.000 0.264 766 M C 1.930 178.191 176.300 -0.064 0.000 1.064 766 M CA 1.782 57.053 55.300 -0.047 0.000 1.093 766 M CB -0.332 32.125 32.600 -0.239 0.000 1.401 766 M HN 0.392 nan 8.290 nan 0.000 0.440 767 A N -0.979 121.752 122.820 -0.147 0.000 2.197 767 A HA 0.057 4.377 4.320 0.001 0.000 0.210 767 A C 2.021 179.472 177.584 -0.222 0.000 1.180 767 A CA 0.740 52.669 52.037 -0.180 0.000 0.846 767 A CB -0.240 18.639 19.000 -0.201 0.000 0.884 767 A HN 0.469 nan 8.150 nan 0.000 0.487 768 S N 0.065 115.583 115.700 -0.304 0.000 2.575 768 S HA 0.200 4.670 4.470 0.001 0.000 0.215 768 S C 0.630 175.204 174.600 -0.043 0.000 0.966 768 S CA 0.281 58.327 58.200 -0.256 0.000 0.911 768 S CB -1.183 61.774 63.200 -0.405 0.000 0.780 768 S HN 0.764 nan 8.310 nan 0.000 0.514 769 V N 0.410 120.348 119.914 0.039 0.000 2.715 769 V HA 0.581 4.701 4.120 0.001 0.000 0.299 769 V C -0.450 175.668 176.094 0.039 0.000 1.054 769 V CA -0.412 61.979 62.300 0.152 0.000 1.077 769 V CB 0.897 32.841 31.823 0.201 0.000 0.972 769 V HN 0.252 nan 8.190 nan 0.000 0.484 770 D N 3.250 123.641 120.400 -0.014 0.000 2.381 770 D HA 0.328 4.968 4.640 0.001 0.000 0.245 770 D C -1.033 175.017 176.300 -0.417 0.000 1.297 770 D CA -0.169 53.745 54.000 -0.142 0.000 0.931 770 D CB 0.426 41.208 40.800 -0.029 0.000 1.334 770 D HN 0.847 nan 8.370 nan 0.000 0.535 771 N N 3.043 121.416 118.700 -0.545 0.000 2.367 771 N HA 0.258 4.998 4.740 0.001 0.000 0.278 771 N C -2.301 172.950 175.510 -0.432 0.000 1.117 771 N CA -1.517 51.139 53.050 -0.656 0.000 0.867 771 N CB 2.682 40.438 38.487 -1.219 0.000 1.649 771 N HN 0.029 nan 8.380 nan 0.000 0.479 772 P HA -0.014 nan 4.420 nan 0.000 0.226 772 P C 0.161 177.156 177.300 -0.509 0.000 1.153 772 P CA 1.108 63.918 63.100 -0.482 0.000 0.777 772 P CB 0.166 31.539 31.700 -0.544 0.000 0.794 773 H N -1.085 117.935 119.070 -0.083 0.000 2.520 773 H HA 0.330 4.886 4.556 0.000 0.000 0.284 773 H C 0.123 175.424 175.328 -0.045 0.000 1.037 773 H CA -0.150 55.876 56.048 -0.037 0.000 1.168 773 H CB 0.599 30.344 29.762 -0.028 0.000 1.497 773 H HN -0.017 nan 8.280 nan 0.000 0.547 774 V N 1.188 121.080 119.914 -0.037 0.000 2.577 774 V HA 0.135 4.255 4.120 0.001 0.000 0.303 774 V C 0.414 176.544 176.094 0.061 0.000 1.042 774 V CA -0.871 61.437 62.300 0.014 0.000 0.872 774 V CB 2.150 33.907 31.823 -0.110 0.000 0.998 774 V HN 0.272 nan 8.190 nan 0.000 0.423 775 C N 4.517 123.913 119.300 0.160 0.000 2.662 775 C HA 0.431 4.891 4.460 0.001 0.000 0.420 775 C C 0.728 175.787 174.990 0.114 0.000 1.314 775 C CA -0.141 58.938 59.018 0.101 0.000 1.963 775 C CB -0.097 27.685 27.740 0.069 0.000 2.686 775 C HN 0.941 nan 8.230 nan 0.000 0.609 776 R N 2.185 122.703 120.500 0.030 0.000 2.589 776 R HA 0.616 4.957 4.340 0.001 0.000 0.293 776 R C -1.041 175.224 176.300 -0.058 0.000 0.963 776 R CA -0.780 55.325 56.100 0.008 0.000 0.905 776 R CB 0.778 31.074 30.300 -0.007 0.000 1.144 776 R HN 0.663 nan 8.270 nan 0.000 0.459 777 L N 5.278 126.444 121.223 -0.096 0.000 2.360 777 L HA 0.169 4.509 4.340 0.001 0.000 0.276 777 L C 0.349 177.135 176.870 -0.140 0.000 1.121 777 L CA 0.383 55.134 54.840 -0.149 0.000 0.845 777 L CB 1.043 42.997 42.059 -0.174 0.000 1.143 777 L HN 0.835 nan 8.230 nan 0.000 0.452 778 L N 4.197 125.311 121.223 -0.183 0.000 2.298 778 L HA 0.400 4.740 4.340 0.001 0.000 0.209 778 L C 1.005 177.707 176.870 -0.279 0.000 1.084 778 L CA 0.509 55.227 54.840 -0.203 0.000 0.816 778 L CB -0.325 41.574 42.059 -0.266 0.000 0.967 778 L HN 0.800 nan 8.230 nan 0.000 0.460 779 G N -0.650 107.945 108.800 -0.343 0.000 2.506 779 G HA2 0.507 4.467 3.960 0.001 0.000 0.292 779 G HA3 0.507 4.467 3.960 0.001 0.000 0.292 779 G C -2.078 172.632 174.900 -0.317 0.000 1.425 779 G CA -0.360 44.540 45.100 -0.334 0.000 0.788 779 G HN -0.121 nan 8.290 nan 0.000 0.490 780 I N -1.142 119.282 120.570 -0.245 0.000 2.969 780 I HA 0.726 4.897 4.170 0.001 0.000 0.307 780 I C -1.260 174.760 176.117 -0.163 0.000 1.149 780 I CA -1.048 60.129 61.300 -0.204 0.000 1.008 780 I CB 2.296 40.224 38.000 -0.119 0.000 1.232 780 I HN 0.766 nan 8.210 nan 0.000 0.435 781 C N 7.636 126.861 119.300 -0.124 0.000 2.442 781 C HA 0.534 4.994 4.460 0.001 0.000 0.335 781 C C -0.836 174.166 174.990 0.020 0.000 1.134 781 C CA -0.638 58.376 59.018 -0.007 0.000 1.344 781 C CB 0.074 27.879 27.740 0.108 0.000 1.956 781 C HN 0.661 nan 8.230 nan 0.000 0.438 782 L N 7.374 128.611 121.223 0.024 0.000 2.353 782 L HA 0.381 4.722 4.340 0.001 0.000 0.269 782 L C 1.168 178.056 176.870 0.029 0.000 1.085 782 L CA 0.122 54.974 54.840 0.019 0.000 0.938 782 L CB 0.483 42.547 42.059 0.008 0.000 1.312 782 L HN 0.920 nan 8.230 nan 0.000 0.429 783 T N -2.807 111.768 114.554 0.035 0.000 2.886 783 T HA 0.249 4.599 4.350 0.001 0.000 0.259 783 T C 1.414 176.126 174.700 0.020 0.000 1.125 783 T CA 0.100 62.217 62.100 0.028 0.000 0.988 783 T CB 0.540 69.427 68.868 0.031 0.000 2.203 783 T HN 0.217 nan 8.240 nan 0.000 0.552 784 S N 1.452 117.162 115.700 0.016 0.000 2.368 784 S HA -0.020 4.450 4.470 0.001 0.000 0.226 784 S C 1.452 176.063 174.600 0.018 0.000 1.044 784 S CA 1.851 60.059 58.200 0.014 0.000 1.062 784 S CB -1.010 62.197 63.200 0.011 0.000 0.931 784 S HN 1.089 nan 8.310 nan 0.000 0.440 785 T N -1.370 113.198 114.554 0.024 0.000 2.889 785 T HA 0.670 5.021 4.350 0.001 0.000 0.278 785 T C -0.308 174.408 174.700 0.026 0.000 0.995 785 T CA -0.820 61.296 62.100 0.027 0.000 0.966 785 T CB 1.430 70.320 68.868 0.037 0.000 1.237 785 T HN 0.071 nan 8.240 nan 0.000 0.591 786 V N 0.594 120.521 119.914 0.021 0.000 2.513 786 V HA 0.549 4.669 4.120 0.001 0.000 0.299 786 V C -1.250 174.845 176.094 0.002 0.000 1.035 786 V CA -0.563 61.740 62.300 0.005 0.000 0.889 786 V CB 1.369 33.186 31.823 -0.010 0.000 0.988 786 V HN 0.978 nan 8.190 nan 0.000 0.440 787 Q N 6.249 126.034 119.800 -0.025 0.000 2.337 787 Q HA 0.593 4.933 4.340 0.001 0.000 0.270 787 Q C -1.489 174.414 176.000 -0.161 0.000 1.043 787 Q CA -0.589 55.177 55.803 -0.062 0.000 0.794 787 Q CB 2.696 31.414 28.738 -0.032 0.000 1.281 787 Q HN 0.710 nan 8.270 nan 0.000 0.446 788 L N 3.260 124.385 121.223 -0.163 0.000 2.307 788 L HA 0.594 4.934 4.340 0.001 0.000 0.284 788 L C -0.703 176.006 176.870 -0.268 0.000 1.023 788 L CA -0.862 53.852 54.840 -0.210 0.000 0.810 788 L CB 0.950 42.906 42.059 -0.172 0.000 1.231 788 L HN 0.467 nan 8.230 nan 0.000 0.423 789 I N 1.912 122.271 120.570 -0.351 0.000 2.465 789 I HA 0.621 4.792 4.170 0.001 0.000 0.291 789 I C 0.115 176.046 176.117 -0.311 0.000 1.014 789 I CA 0.021 61.084 61.300 -0.396 0.000 1.093 789 I CB 2.196 39.801 38.000 -0.658 0.000 1.267 789 I HN 0.531 nan 8.210 nan 0.000 0.431 790 T N 3.663 118.086 114.554 -0.218 0.000 2.816 790 T HA 0.318 4.669 4.350 0.001 0.000 0.299 790 T C -1.232 173.422 174.700 -0.078 0.000 1.230 790 T CA -0.580 61.432 62.100 -0.146 0.000 1.007 790 T CB 1.472 70.268 68.868 -0.120 0.000 1.289 790 T HN 0.645 nan 8.240 nan 0.000 0.508 791 Q N 1.938 121.720 119.800 -0.030 0.000 2.330 791 Q HA 0.302 4.642 4.340 0.001 0.000 0.279 791 Q C -0.602 175.408 176.000 0.017 0.000 1.024 791 Q CA -0.448 55.365 55.803 0.018 0.000 0.900 791 Q CB 0.481 29.242 28.738 0.037 0.000 1.221 791 Q HN 0.564 nan 8.270 nan 0.000 0.396 792 L N 4.815 126.057 121.223 0.032 0.000 2.360 792 L HA 0.168 4.508 4.340 0.001 0.000 0.276 792 L C -0.625 176.270 176.870 0.042 0.000 1.121 792 L CA 0.397 55.257 54.840 0.034 0.000 0.845 792 L CB 0.787 42.870 42.059 0.039 0.000 1.143 792 L HN 0.718 nan 8.230 nan 0.000 0.452 793 M N 8.595 128.223 119.600 0.047 0.000 2.201 793 M HA 0.239 4.720 4.480 0.001 0.000 0.345 793 M C -1.312 175.031 176.300 0.071 0.000 1.352 793 M CA -2.160 53.181 55.300 0.068 0.000 1.218 793 M CB 0.643 33.283 32.600 0.066 0.000 1.512 793 M HN 0.433 nan 8.290 nan 0.000 0.447 794 P HA -0.185 nan 4.420 nan 0.000 0.218 794 P C 0.780 177.921 177.300 -0.265 0.000 1.146 794 P CA 1.737 64.773 63.100 -0.107 0.000 0.820 794 P CB -0.013 31.587 31.700 -0.167 0.000 0.778 795 F N -0.700 119.257 119.950 0.012 0.000 2.693 795 F HA 0.371 4.898 4.527 0.001 0.000 0.303 795 F C 1.875 177.801 175.800 0.210 0.000 1.097 795 F CA 0.677 58.631 58.000 -0.075 0.000 1.330 795 F CB -0.211 38.550 39.000 -0.399 0.000 1.067 795 F HN 0.063 nan 8.300 nan 0.000 0.565 796 G N 0.206 109.169 108.800 0.271 0.000 2.593 796 G HA2 -0.289 3.671 3.960 0.001 0.000 0.237 796 G HA3 -0.289 3.671 3.960 0.001 0.000 0.237 796 G C -0.169 174.829 174.900 0.163 0.000 1.312 796 G CA -0.825 44.414 45.100 0.233 0.000 0.896 796 G HN 0.614 nan 8.290 nan 0.000 0.574 797 C N -0.989 118.397 119.300 0.143 0.000 2.398 797 C HA 0.749 5.209 4.460 0.001 0.000 0.364 797 C C 2.063 177.097 174.990 0.072 0.000 1.219 797 C CA -0.089 58.975 59.018 0.077 0.000 2.312 797 C CB 0.828 28.605 27.740 0.061 0.000 2.428 797 C HN 1.294 nan 8.230 nan 0.000 0.564 798 L N 1.857 123.057 121.223 -0.039 0.000 2.081 798 L HA -0.082 4.258 4.340 0.001 0.000 0.212 798 L C 2.136 179.017 176.870 0.018 0.000 1.080 798 L CA 1.776 56.539 54.840 -0.128 0.000 0.754 798 L CB -1.165 40.735 42.059 -0.265 0.000 0.893 798 L HN 0.930 nan 8.230 nan 0.000 0.433 799 L N -0.385 120.873 121.223 0.059 0.000 1.970 799 L HA -0.255 4.085 4.340 0.001 0.000 0.212 799 L C 2.147 179.103 176.870 0.144 0.000 1.071 799 L CA 2.189 57.094 54.840 0.108 0.000 0.751 799 L CB -1.114 41.012 42.059 0.112 0.000 0.889 799 L HN 0.334 nan 8.230 nan 0.000 0.432 800 D N -1.826 118.668 120.400 0.157 0.000 2.178 800 D HA -0.242 4.398 4.640 0.001 0.000 0.201 800 D C 2.015 178.450 176.300 0.225 0.000 0.980 800 D CA 1.422 55.525 54.000 0.172 0.000 0.842 800 D CB -0.246 40.660 40.800 0.177 0.000 0.948 800 D HN 0.492 nan 8.370 nan 0.000 0.472 801 Y N 1.827 122.222 120.300 0.158 0.000 2.114 801 Y HA -0.263 4.287 4.550 0.001 0.000 0.284 801 Y C 2.397 178.461 175.900 0.273 0.000 1.143 801 Y CA 1.795 60.028 58.100 0.221 0.000 1.135 801 Y CB -0.296 38.163 38.460 -0.002 0.000 0.980 801 Y HN -0.076 nan 8.280 nan 0.000 0.499 802 V N -1.129 118.984 119.914 0.332 0.000 2.490 802 V HA -0.220 3.900 4.120 0.001 0.000 0.250 802 V C 2.192 178.449 176.094 0.272 0.000 1.061 802 V CA 1.915 64.428 62.300 0.355 0.000 1.064 802 V CB -0.794 31.216 31.823 0.312 0.000 0.670 802 V HN 0.309 nan 8.190 nan 0.000 0.461 803 R N 0.068 120.675 120.500 0.177 0.000 2.073 803 R HA -0.086 4.255 4.340 0.001 0.000 0.234 803 R C 2.512 178.810 176.300 -0.005 0.000 1.134 803 R CA 1.775 57.935 56.100 0.101 0.000 0.952 803 R CB -0.346 30.004 30.300 0.084 0.000 0.850 803 R HN 0.543 nan 8.270 nan 0.000 0.433 804 E N 0.084 120.244 120.200 -0.068 0.000 2.106 804 E HA -0.125 4.225 4.350 0.001 0.000 0.192 804 E C 0.888 177.162 176.600 -0.544 0.000 0.984 804 E CA 1.296 57.502 56.400 -0.323 0.000 0.806 804 E CB -0.094 29.336 29.700 -0.450 0.000 0.750 804 E HN 0.539 nan 8.360 nan 0.000 0.458 805 H N -0.101 118.819 119.070 -0.251 0.000 2.550 805 H HA 0.193 4.750 4.556 0.001 0.000 0.304 805 H C 1.300 176.551 175.328 -0.128 0.000 1.086 805 H CA -0.071 55.847 56.048 -0.216 0.000 1.089 805 H CB 0.277 29.871 29.762 -0.279 0.000 1.528 805 H HN -0.010 nan 8.280 nan 0.000 0.539 806 K N 0.547 120.887 120.400 -0.100 0.000 2.304 806 K HA -0.211 4.109 4.320 0.001 0.000 0.204 806 K C 0.430 176.678 176.600 -0.588 0.000 1.044 806 K CA 1.804 57.906 56.287 -0.308 0.000 0.932 806 K CB 0.257 32.607 32.500 -0.250 0.000 0.735 806 K HN 0.378 nan 8.250 nan 0.000 0.468 807 D N -0.772 119.446 120.400 -0.304 0.000 2.589 807 D HA -0.061 4.579 4.640 0.001 0.000 0.262 807 D C 1.365 177.590 176.300 -0.125 0.000 1.410 807 D CA 1.007 54.856 54.000 -0.251 0.000 1.044 807 D CB -1.062 39.637 40.800 -0.168 0.000 1.016 807 D HN 0.311 nan 8.370 nan 0.000 0.349 808 N N 1.037 119.707 118.700 -0.049 0.000 2.955 808 N HA -0.086 4.654 4.740 0.001 0.000 0.205 808 N C 0.518 176.060 175.510 0.053 0.000 1.697 808 N CA 0.582 53.639 53.050 0.012 0.000 1.005 808 N CB -1.326 37.179 38.487 0.029 0.000 1.297 808 N HN 0.223 nan 8.380 nan 0.000 0.469 809 I N 0.469 121.095 120.570 0.095 0.000 2.355 809 I HA 0.440 4.610 4.170 0.001 0.000 0.288 809 I C 1.068 177.297 176.117 0.185 0.000 0.999 809 I CA -1.006 60.397 61.300 0.172 0.000 1.163 809 I CB 1.647 39.876 38.000 0.382 0.000 1.316 809 I HN 0.266 nan 8.210 nan 0.000 0.454 810 G N 2.661 111.554 108.800 0.156 0.000 2.547 810 G HA2 0.249 4.210 3.960 0.001 0.000 0.291 810 G HA3 0.249 4.210 3.960 0.001 0.000 0.291 810 G C 0.984 175.923 174.900 0.064 0.000 1.211 810 G CA -0.061 45.111 45.100 0.120 0.000 0.950 810 G HN 0.657 nan 8.290 nan 0.000 0.504 811 S N -0.881 114.839 115.700 0.035 0.000 2.399 811 S HA -0.223 4.247 4.470 0.001 0.000 0.231 811 S C 2.059 176.608 174.600 -0.084 0.000 1.022 811 S CA 1.740 59.939 58.200 -0.001 0.000 0.983 811 S CB -0.335 62.883 63.200 0.029 0.000 0.803 811 S HN 0.542 nan 8.310 nan 0.000 0.480 812 Q N 0.455 120.179 119.800 -0.128 0.000 2.084 812 Q HA -0.077 4.263 4.340 0.001 0.000 0.202 812 Q C 1.651 177.368 176.000 -0.472 0.000 0.978 812 Q CA 1.808 57.452 55.803 -0.264 0.000 0.844 812 Q CB -0.650 27.905 28.738 -0.304 0.000 0.898 812 Q HN 0.731 nan 8.270 nan 0.000 0.426 813 Y N -0.298 119.714 120.300 -0.479 0.000 2.153 813 Y HA -0.121 4.429 4.550 0.001 0.000 0.289 813 Y C 2.011 177.149 175.900 -1.269 0.000 1.127 813 Y CA 1.299 58.804 58.100 -0.992 0.000 1.131 813 Y CB -0.303 37.509 38.460 -1.080 0.000 0.995 813 Y HN 0.071 nan 8.280 nan 0.000 0.505 814 L N -0.588 120.279 121.223 -0.593 0.000 1.990 814 L HA -0.312 4.029 4.340 0.001 0.000 0.213 814 L C 2.288 179.045 176.870 -0.188 0.000 1.072 814 L CA 1.553 56.229 54.840 -0.274 0.000 0.755 814 L CB -0.839 41.159 42.059 -0.102 0.000 0.889 814 L HN 0.268 nan 8.230 nan 0.000 0.432 815 L N -0.763 120.356 121.223 -0.173 0.000 2.056 815 L HA -0.192 4.148 4.340 0.001 0.000 0.207 815 L C 2.316 179.099 176.870 -0.144 0.000 1.078 815 L CA 0.931 55.718 54.840 -0.089 0.000 0.749 815 L CB -0.661 41.392 42.059 -0.010 0.000 0.901 815 L HN 0.328 nan 8.230 nan 0.000 0.433 816 N N -0.657 117.885 118.700 -0.264 0.000 2.166 816 N HA -0.198 4.543 4.740 0.001 0.000 0.186 816 N C 1.565 177.000 175.510 -0.124 0.000 1.019 816 N CA 1.133 54.032 53.050 -0.252 0.000 0.856 816 N CB -0.230 38.019 38.487 -0.397 0.000 0.993 816 N HN 0.344 nan 8.380 nan 0.000 0.426 817 W N 0.972 122.185 121.300 -0.144 0.000 2.381 817 W HA -0.028 4.632 4.660 0.000 0.000 0.301 817 W C 2.378 178.780 176.519 -0.194 0.000 1.205 817 W CA -0.164 57.088 57.345 -0.154 0.000 1.285 817 W CB -1.447 27.945 29.460 -0.113 0.000 1.133 817 W HN 0.078 nan 8.180 nan 0.000 0.521 818 C N -0.233 119.032 119.300 -0.058 0.000 2.413 818 C HA -0.176 4.284 4.460 0.001 0.000 0.276 818 C C 2.835 177.733 174.990 -0.153 0.000 1.248 818 C CA 1.076 59.904 59.018 -0.316 0.000 1.742 818 C CB -1.363 25.791 27.740 -0.976 0.000 2.017 818 C HN 0.099 nan 8.230 nan 0.000 0.481 819 V N 0.368 120.219 119.914 -0.106 0.000 2.295 819 V HA -0.292 3.828 4.120 0.001 0.000 0.246 819 V C 2.459 178.479 176.094 -0.123 0.000 1.049 819 V CA 2.036 64.313 62.300 -0.038 0.000 1.024 819 V CB -0.922 30.877 31.823 -0.040 0.000 0.648 819 V HN 0.603 nan 8.190 nan 0.000 0.447 820 Q N -0.449 119.230 119.800 -0.202 0.000 2.061 820 Q HA -0.184 4.157 4.340 0.001 0.000 0.204 820 Q C 2.253 178.094 176.000 -0.265 0.000 0.984 820 Q CA 2.053 57.580 55.803 -0.459 0.000 0.846 820 Q CB -0.292 28.255 28.738 -0.319 0.000 0.902 820 Q HN 0.601 nan 8.270 nan 0.000 0.421 821 I N 0.445 120.981 120.570 -0.056 0.000 2.286 821 I HA -0.269 3.902 4.170 0.001 0.000 0.248 821 I C 2.380 178.514 176.117 0.027 0.000 1.115 821 I CA 0.876 62.202 61.300 0.043 0.000 1.392 821 I CB -0.415 37.663 38.000 0.131 0.000 1.065 821 I HN 0.170 nan 8.210 nan 0.000 0.418 822 A N 0.902 123.755 122.820 0.055 0.000 1.933 822 A HA -0.207 4.113 4.320 0.001 0.000 0.218 822 A C 2.332 179.828 177.584 -0.147 0.000 1.175 822 A CA 1.556 53.533 52.037 -0.100 0.000 0.628 822 A CB -0.394 18.616 19.000 0.016 0.000 0.814 822 A HN 0.320 nan 8.150 nan 0.000 0.444 823 K N -0.805 119.539 120.400 -0.094 0.000 2.057 823 K HA -0.078 4.242 4.320 0.001 0.000 0.206 823 K C 2.148 178.755 176.600 0.011 0.000 1.050 823 K CA 1.038 57.313 56.287 -0.021 0.000 0.935 823 K CB -0.422 32.086 32.500 0.013 0.000 0.715 823 K HN 0.463 nan 8.250 nan 0.000 0.439 824 G N 1.218 110.014 108.800 -0.006 0.000 2.418 824 G HA2 -0.233 3.728 3.960 0.001 0.000 0.217 824 G HA3 -0.233 3.728 3.960 0.001 0.000 0.217 824 G C 1.456 176.288 174.900 -0.113 0.000 1.158 824 G CA 0.634 45.738 45.100 0.007 0.000 0.771 824 G HN 0.055 nan 8.290 nan 0.000 0.545 825 M N 0.834 120.226 119.600 -0.347 0.000 2.132 825 M HA -0.018 4.463 4.480 0.001 0.000 0.263 825 M C 2.197 178.151 176.300 -0.576 0.000 1.065 825 M CA 1.082 55.962 55.300 -0.701 0.000 1.122 825 M CB -1.395 30.134 32.600 -1.785 0.000 1.365 825 M HN 0.317 nan 8.290 nan 0.000 0.411 826 N N 0.117 118.571 118.700 -0.411 0.000 2.120 826 N HA -0.224 4.517 4.740 0.001 0.000 0.188 826 N C 1.717 177.185 175.510 -0.070 0.000 1.024 826 N CA 1.381 54.371 53.050 -0.100 0.000 0.852 826 N CB -0.361 38.133 38.487 0.012 0.000 1.003 826 N HN 0.335 nan 8.380 nan 0.000 0.424 827 Y N 0.752 120.964 120.300 -0.146 0.000 2.145 827 Y HA -0.083 4.468 4.550 0.001 0.000 0.286 827 Y C 1.881 177.687 175.900 -0.156 0.000 1.145 827 Y CA 1.568 59.595 58.100 -0.122 0.000 1.148 827 Y CB -0.273 38.125 38.460 -0.103 0.000 0.981 827 Y HN 0.105 nan 8.280 nan 0.000 0.507 828 L N 0.129 121.290 121.223 -0.104 0.000 2.131 828 L HA -0.198 4.142 4.340 0.001 0.000 0.210 828 L C 2.482 179.249 176.870 -0.172 0.000 1.092 828 L CA 1.788 56.515 54.840 -0.187 0.000 0.759 828 L CB -0.553 41.399 42.059 -0.179 0.000 0.903 828 L HN 0.339 nan 8.230 nan 0.000 0.435 829 E N 0.243 120.306 120.200 -0.229 0.000 2.106 829 E HA -0.225 4.125 4.350 0.001 0.000 0.192 829 E C 1.488 177.862 176.600 -0.377 0.000 0.984 829 E CA 1.089 57.173 56.400 -0.525 0.000 0.806 829 E CB 0.185 29.604 29.700 -0.469 0.000 0.750 829 E HN 0.399 nan 8.360 nan 0.000 0.458 830 D N 0.078 120.296 120.400 -0.303 0.000 2.219 830 D HA -0.092 4.548 4.640 0.001 0.000 0.205 830 D C 1.389 177.531 176.300 -0.263 0.000 0.970 830 D CA 0.606 54.446 54.000 -0.268 0.000 0.851 830 D CB 0.075 40.698 40.800 -0.294 0.000 0.943 830 D HN 0.057 nan 8.370 nan 0.000 0.488 831 R N 0.466 120.779 120.500 -0.312 0.000 2.334 831 R HA 0.186 4.527 4.340 0.001 0.000 0.220 831 R C 0.103 176.361 176.300 -0.070 0.000 0.917 831 R CA -0.225 55.745 56.100 -0.215 0.000 1.073 831 R CB 0.019 30.154 30.300 -0.276 0.000 1.056 831 R HN 0.173 nan 8.270 nan 0.000 0.506 832 R N 0.549 121.036 120.500 -0.023 0.000 3.333 832 R HA -0.167 4.173 4.340 0.001 0.000 0.256 832 R C -0.771 175.638 176.300 0.182 0.000 1.010 832 R CA 0.473 56.668 56.100 0.158 0.000 0.680 832 R CB -2.081 28.281 30.300 0.103 0.000 1.102 832 R HN 0.127 nan 8.270 nan 0.000 0.440 833 L N 0.714 122.063 121.223 0.210 0.000 2.316 833 L HA 0.390 4.730 4.340 0.001 0.000 0.280 833 L C 0.164 177.157 176.870 0.206 0.000 1.006 833 L CA -1.013 53.906 54.840 0.132 0.000 0.836 833 L CB 1.987 44.056 42.059 0.017 0.000 1.221 833 L HN -0.130 nan 8.230 nan 0.000 0.418 834 V N 3.186 123.145 119.914 0.074 0.000 2.455 834 V HA 0.024 4.144 4.120 0.001 0.000 0.273 834 V C 1.241 177.416 176.094 0.134 0.000 1.045 834 V CA -0.308 62.019 62.300 0.045 0.000 0.976 834 V CB 0.879 32.665 31.823 -0.062 0.000 0.993 834 V HN 0.747 nan 8.190 nan 0.000 0.475 835 H N 5.555 124.705 119.070 0.133 0.000 2.267 835 H HA -0.110 4.447 4.556 0.001 0.000 0.297 835 H C 1.747 177.127 175.328 0.086 0.000 1.080 835 H CA 2.457 58.597 56.048 0.154 0.000 1.278 835 H CB 0.268 30.141 29.762 0.185 0.000 1.365 835 H HN 0.738 nan 8.280 nan 0.000 0.489 836 R N -0.920 119.795 120.500 0.358 0.000 3.785 836 R HA -0.186 4.154 4.340 0.001 0.000 0.476 836 R C -0.368 176.094 176.300 0.269 0.000 0.905 836 R CA 1.251 57.445 56.100 0.157 0.000 1.412 836 R CB -1.483 28.662 30.300 -0.259 0.000 2.077 836 R HN 0.417 nan 8.270 nan 0.000 0.504 837 D N 0.020 120.688 120.400 0.446 0.000 3.118 837 D HA 0.126 4.766 4.640 0.001 0.000 0.352 837 D C -1.037 175.256 176.300 -0.010 0.000 1.498 837 D CA -0.391 53.770 54.000 0.269 0.000 0.759 837 D CB 0.337 41.335 40.800 0.330 0.000 1.251 837 D HN 0.061 nan 8.370 nan 0.000 0.504 838 L N 1.572 122.630 121.223 -0.274 0.000 2.410 838 L HA 0.686 5.026 4.340 0.001 0.000 0.273 838 L C -0.434 176.414 176.870 -0.037 0.000 1.152 838 L CA 0.417 55.022 54.840 -0.393 0.000 0.855 838 L CB 0.638 42.572 42.059 -0.208 0.000 1.129 838 L HN 0.232 nan 8.230 nan 0.000 0.463 839 A N 3.744 126.526 122.820 -0.063 0.000 2.597 839 A HA 0.660 4.980 4.320 0.001 0.000 0.292 839 A C 0.430 178.039 177.584 0.042 0.000 1.057 839 A CA -0.167 51.853 52.037 -0.028 0.000 0.674 839 A CB 0.289 18.886 19.000 -0.672 0.000 1.278 839 A HN 1.095 nan 8.150 nan 0.000 0.416 840 A N 0.563 123.484 122.820 0.169 0.000 2.024 840 A HA -0.159 4.162 4.320 0.001 0.000 0.220 840 A C 1.904 179.514 177.584 0.044 0.000 1.164 840 A CA 2.082 54.182 52.037 0.105 0.000 0.643 840 A CB -0.605 18.493 19.000 0.164 0.000 0.806 840 A HN 1.069 nan 8.150 nan 0.000 0.451 841 R N -1.053 119.454 120.500 0.010 0.000 2.189 841 R HA 0.046 4.386 4.340 0.001 0.000 0.218 841 R C 0.240 176.536 176.300 -0.006 0.000 1.074 841 R CA 1.276 57.371 56.100 -0.008 0.000 0.991 841 R CB -0.338 29.927 30.300 -0.058 0.000 0.883 841 R HN 0.289 nan 8.270 nan 0.000 0.457 842 N N 0.998 119.693 118.700 -0.007 0.000 2.320 842 N HA 0.142 4.882 4.740 0.001 0.000 0.237 842 N C -1.211 174.339 175.510 0.067 0.000 1.129 842 N CA 0.060 53.136 53.050 0.044 0.000 0.854 842 N CB 1.447 39.985 38.487 0.086 0.000 1.083 842 N HN -0.027 nan 8.380 nan 0.000 0.504 843 V N 1.709 121.638 119.914 0.026 0.000 2.444 843 V HA 0.429 4.550 4.120 0.001 0.000 0.294 843 V C 0.109 176.185 176.094 -0.029 0.000 1.022 843 V CA -0.721 61.581 62.300 0.004 0.000 0.850 843 V CB 2.311 34.108 31.823 -0.043 0.000 0.992 843 V HN 0.017 nan 8.190 nan 0.000 0.426 844 L N 4.391 125.604 121.223 -0.015 0.000 2.344 844 L HA 0.650 4.990 4.340 0.001 0.000 0.272 844 L C -0.487 176.338 176.870 -0.075 0.000 1.035 844 L CA -0.976 53.852 54.840 -0.019 0.000 0.807 844 L CB 2.036 44.108 42.059 0.022 0.000 1.237 844 L HN 0.332 nan 8.230 nan 0.000 0.442 845 V N 2.022 121.894 119.914 -0.071 0.000 2.311 845 V HA 0.142 4.262 4.120 0.001 0.000 0.275 845 V C 0.807 176.917 176.094 0.028 0.000 1.022 845 V CA -0.441 61.770 62.300 -0.149 0.000 0.830 845 V CB 1.056 32.671 31.823 -0.346 0.000 1.012 845 V HN 0.747 nan 8.190 nan 0.000 0.452 846 K N 3.280 123.697 120.400 0.029 0.000 2.031 846 K HA 0.001 4.322 4.320 0.001 0.000 0.205 846 K C 0.776 177.467 176.600 0.152 0.000 1.049 846 K CA 1.544 57.896 56.287 0.108 0.000 0.939 846 K CB 0.300 32.845 32.500 0.076 0.000 0.717 846 K HN 0.845 nan 8.250 nan 0.000 0.438 847 T N -4.179 110.345 114.554 -0.051 0.000 2.853 847 T HA 0.290 4.640 4.350 0.001 0.000 0.311 847 T C -2.586 171.846 174.700 -0.447 0.000 1.307 847 T CA -1.694 60.226 62.100 -0.301 0.000 1.019 847 T CB 1.702 70.542 68.868 -0.046 0.000 1.264 847 T HN -0.244 nan 8.240 nan 0.000 0.497 848 P HA -0.077 nan 4.420 nan 0.000 0.220 848 P C 1.188 178.562 177.300 0.123 0.000 1.144 848 P CA 1.091 63.919 63.100 -0.455 0.000 0.800 848 P CB 0.082 31.504 31.700 -0.462 0.000 0.772 849 Q N -2.256 117.650 119.800 0.178 0.000 2.269 849 Q HA 0.002 4.342 4.340 0.001 0.000 0.201 849 Q C 0.105 176.102 176.000 -0.004 0.000 0.946 849 Q CA 1.089 57.036 55.803 0.240 0.000 0.877 849 Q CB -0.242 28.663 28.738 0.278 0.000 0.963 849 Q HN 0.449 nan 8.270 nan 0.000 0.472 850 H N -1.471 117.669 119.070 0.116 0.000 2.667 850 H HA 0.520 5.076 4.556 0.000 0.000 0.353 850 H C -1.038 174.305 175.328 0.025 0.000 1.072 850 H CA -1.100 55.018 56.048 0.117 0.000 1.214 850 H CB 1.563 31.381 29.762 0.093 0.000 1.600 850 H HN -0.054 nan 8.280 nan 0.000 0.527 851 V N 0.045 120.022 119.914 0.105 0.000 3.019 851 V HA 0.754 4.874 4.120 0.001 0.000 0.317 851 V C -0.634 175.507 176.094 0.080 0.000 1.094 851 V CA -0.950 61.329 62.300 -0.035 0.000 1.000 851 V CB 2.315 33.982 31.823 -0.260 0.000 1.060 851 V HN 0.686 nan 8.190 nan 0.000 0.443 852 K N 2.381 122.806 120.400 0.043 0.000 2.525 852 K HA 0.628 4.948 4.320 0.001 0.000 0.254 852 K C -1.344 175.309 176.600 0.088 0.000 0.934 852 K CA -0.620 55.720 56.287 0.089 0.000 0.802 852 K CB 2.642 35.188 32.500 0.077 0.000 1.295 852 K HN 0.699 nan 8.250 nan 0.000 0.433 853 I N 1.405 122.053 120.570 0.129 0.000 2.634 853 I HA 0.127 4.297 4.170 0.001 0.000 0.284 853 I C 0.672 176.961 176.117 0.288 0.000 1.124 853 I CA 0.523 61.941 61.300 0.196 0.000 1.417 853 I CB 1.255 39.382 38.000 0.212 0.000 1.396 853 I HN 0.596 nan 8.210 nan 0.000 0.571 854 T N 1.951 116.688 114.554 0.305 0.000 2.696 854 T HA 0.241 4.592 4.350 0.001 0.000 0.291 854 T C -0.331 174.462 174.700 0.154 0.000 1.095 854 T CA -0.278 61.941 62.100 0.198 0.000 1.026 854 T CB 1.165 70.065 68.868 0.054 0.000 1.390 854 T HN 0.727 nan 8.240 nan 0.000 0.513 855 D N -0.237 120.055 120.400 -0.179 0.000 3.076 855 D HA -0.131 4.509 4.640 0.001 0.000 0.218 855 D C -0.123 175.905 176.300 -0.453 0.000 1.156 855 D CA 1.233 55.084 54.000 -0.248 0.000 0.921 855 D CB -1.485 39.316 40.800 0.002 0.000 1.113 855 D HN 0.442 nan 8.370 nan 0.000 0.418 856 F N -2.038 117.575 119.950 -0.561 0.000 2.378 856 F HA 0.552 5.079 4.527 0.001 0.000 0.319 856 F C 1.912 177.458 175.800 -0.424 0.000 1.155 856 F CA 0.169 57.675 58.000 -0.822 0.000 1.157 856 F CB 0.381 38.937 39.000 -0.739 0.000 1.252 856 F HN -0.044 nan 8.300 nan 0.000 0.550 857 G N 0.559 109.261 108.800 -0.164 0.000 2.417 857 G HA2 -0.324 3.637 3.960 0.001 0.000 0.233 857 G HA3 -0.324 3.637 3.960 0.001 0.000 0.233 857 G C 0.923 175.650 174.900 -0.289 0.000 1.103 857 G CA 0.407 45.406 45.100 -0.168 0.000 0.647 857 G HN 0.710 nan 8.290 nan 0.000 0.512 858 L N 0.767 121.714 121.223 -0.460 0.000 2.046 858 L HA 0.053 4.393 4.340 0.001 0.000 0.208 858 L C 3.453 179.911 176.870 -0.687 0.000 1.077 858 L CA 1.959 56.431 54.840 -0.614 0.000 0.747 858 L CB -0.876 40.644 42.059 -0.899 0.000 0.896 858 L HN 0.519 nan 8.230 nan 0.000 0.432 859 A N 0.484 122.892 122.820 -0.686 0.000 1.859 859 A HA -0.319 4.001 4.320 0.001 0.000 0.217 859 A C 2.392 179.879 177.584 -0.162 0.000 1.198 859 A CA 2.430 54.272 52.037 -0.324 0.000 0.629 859 A CB -0.606 18.297 19.000 -0.163 0.000 0.830 859 A HN 0.352 nan 8.150 nan 0.000 0.446 860 K N -0.879 119.409 120.400 -0.188 0.000 2.009 860 K HA -0.175 4.146 4.320 0.001 0.000 0.210 860 K C 1.969 178.522 176.600 -0.078 0.000 1.049 860 K CA 1.672 57.888 56.287 -0.119 0.000 0.929 860 K CB -0.400 32.040 32.500 -0.100 0.000 0.714 860 K HN 0.305 nan 8.250 nan 0.000 0.440 861 L N 1.497 122.657 121.223 -0.105 0.000 2.051 861 L HA -0.168 4.172 4.340 0.001 0.000 0.214 861 L C 1.506 178.354 176.870 -0.037 0.000 1.076 861 L CA 1.778 56.572 54.840 -0.077 0.000 0.758 861 L CB -0.305 41.685 42.059 -0.114 0.000 0.890 861 L HN 0.252 nan 8.230 nan 0.000 0.433 862 L N -0.076 121.134 121.223 -0.023 0.000 2.672 862 L HA 0.284 4.624 4.340 0.001 0.000 0.236 862 L C 1.071 177.994 176.870 0.088 0.000 1.186 862 L CA 0.265 55.147 54.840 0.071 0.000 0.977 862 L CB -1.123 41.062 42.059 0.211 0.000 1.203 862 L HN 0.545 nan 8.230 nan 0.000 0.448 863 G N 0.469 109.296 108.800 0.046 0.000 2.289 863 G HA2 -0.284 3.676 3.960 0.001 0.000 0.280 863 G HA3 -0.284 3.676 3.960 0.001 0.000 0.280 863 G C 0.861 175.800 174.900 0.066 0.000 1.089 863 G CA 0.269 45.398 45.100 0.049 0.000 0.939 863 G HN 0.488 nan 8.290 nan 0.000 0.499 864 A N -0.160 122.689 122.820 0.049 0.000 2.119 864 A HA 0.354 4.675 4.320 0.001 0.000 0.216 864 A C 1.571 179.227 177.584 0.120 0.000 1.152 864 A CA 1.608 53.680 52.037 0.058 0.000 0.708 864 A CB -0.055 18.897 19.000 -0.080 0.000 0.805 864 A HN 1.115 nan 8.150 nan 0.000 0.460 865 E N -0.888 119.369 120.200 0.095 0.000 3.385 865 E HA 0.512 4.863 4.350 0.001 0.000 0.206 865 E C -0.298 176.359 176.600 0.095 0.000 0.997 865 E CA 0.325 56.815 56.400 0.151 0.000 1.278 865 E CB -0.177 29.632 29.700 0.181 0.000 1.165 865 E HN 0.320 nan 8.360 nan 0.000 0.452 866 E N 1.133 121.379 120.200 0.077 0.000 2.287 866 E HA 0.490 4.841 4.350 0.001 0.000 0.274 866 E C 0.103 176.732 176.600 0.049 0.000 0.896 866 E CA -0.388 56.045 56.400 0.055 0.000 0.788 866 E CB 0.936 30.661 29.700 0.042 0.000 1.244 866 E HN 0.476 nan 8.360 nan 0.000 0.408 877 P HA 0.183 nan 4.420 nan 0.000 0.277 877 P C 1.534 179.014 177.300 0.301 0.000 1.617 877 P CA -0.111 63.107 63.100 0.196 0.000 0.829 877 P CB -0.041 31.749 31.700 0.150 0.000 1.774 878 I N 0.235 120.915 120.570 0.184 0.000 2.229 878 I HA -0.299 3.871 4.170 0.001 0.000 0.250 878 I C 1.683 177.856 176.117 0.094 0.000 1.096 878 I CA 1.789 63.145 61.300 0.093 0.000 1.358 878 I CB -0.832 37.179 38.000 0.018 0.000 1.047 878 I HN 0.255 nan 8.210 nan 0.000 0.422 879 K N -1.275 119.255 120.400 0.217 0.000 2.486 879 K HA -0.109 4.211 4.320 0.001 0.000 0.194 879 K C 1.735 178.344 176.600 0.015 0.000 1.033 879 K CA 0.557 56.884 56.287 0.066 0.000 1.004 879 K CB 0.073 32.568 32.500 -0.008 0.000 0.798 879 K HN 0.464 nan 8.250 nan 0.000 0.495 880 W N 0.311 121.703 121.300 0.155 0.000 2.975 880 W HA 0.252 4.912 4.660 0.000 0.000 0.316 880 W C 0.276 176.917 176.519 0.203 0.000 1.131 880 W CA -0.430 57.052 57.345 0.229 0.000 1.624 880 W CB 0.360 29.943 29.460 0.204 0.000 1.038 880 W HN -0.023 nan 8.180 nan 0.000 0.571 881 M N 0.759 120.493 119.600 0.223 0.000 2.242 881 M HA 0.332 4.813 4.480 0.001 0.000 0.344 881 M C 0.624 176.538 176.300 -0.643 0.000 1.140 881 M CA -0.056 55.210 55.300 -0.056 0.000 1.160 881 M CB 0.929 33.507 32.600 -0.036 0.000 1.491 881 M HN -0.265 nan 8.290 nan 0.000 0.459 882 A N 1.923 124.257 122.820 -0.810 0.000 2.332 882 A HA 0.237 4.557 4.320 0.001 0.000 0.258 882 A C 0.819 177.809 177.584 -0.990 0.000 1.087 882 A CA -0.594 50.565 52.037 -1.463 0.000 0.802 882 A CB 0.283 18.915 19.000 -0.614 0.000 1.042 882 A HN 0.962 nan 8.150 nan 0.000 0.489 883 L N 1.000 121.590 121.223 -1.055 0.000 2.013 883 L HA -0.226 4.114 4.340 0.001 0.000 0.212 883 L C 2.659 179.324 176.870 -0.343 0.000 1.073 883 L CA 2.895 57.424 54.840 -0.519 0.000 0.753 883 L CB -0.706 41.176 42.059 -0.295 0.000 0.890 883 L HN 0.919 nan 8.230 nan 0.000 0.432 884 E N -1.449 118.590 120.200 -0.269 0.000 2.160 884 E HA -0.201 4.149 4.350 0.001 0.000 0.195 884 E C 1.888 178.346 176.600 -0.237 0.000 0.991 884 E CA 1.682 57.994 56.400 -0.146 0.000 0.810 884 E CB -0.571 29.081 29.700 -0.079 0.000 0.742 884 E HN 0.567 nan 8.360 nan 0.000 0.466 885 S N 0.969 116.433 115.700 -0.393 0.000 2.387 885 S HA 0.042 4.512 4.470 0.001 0.000 0.226 885 S C 2.094 176.458 174.600 -0.393 0.000 1.026 885 S CA 0.792 58.643 58.200 -0.581 0.000 0.972 885 S CB -0.169 62.563 63.200 -0.779 0.000 0.814 885 S HN 0.244 nan 8.310 nan 0.000 0.477 886 I N 1.310 121.684 120.570 -0.327 0.000 2.202 886 I HA -0.142 4.028 4.170 0.001 0.000 0.242 886 I C 1.932 177.899 176.117 -0.249 0.000 1.091 886 I CA 1.132 62.286 61.300 -0.243 0.000 1.368 886 I CB -0.308 37.544 38.000 -0.247 0.000 1.058 886 I HN 0.222 nan 8.210 nan 0.000 0.410 887 L N -0.569 120.456 121.223 -0.330 0.000 2.095 887 L HA -0.093 4.247 4.340 0.001 0.000 0.204 887 L C 1.800 178.260 176.870 -0.682 0.000 1.080 887 L CA 1.031 55.560 54.840 -0.519 0.000 0.759 887 L CB -0.454 41.207 42.059 -0.663 0.000 0.914 887 L HN 0.345 nan 8.230 nan 0.000 0.439 888 H N -0.316 118.683 119.070 -0.118 0.000 2.674 888 H HA 0.292 4.848 4.556 0.001 0.000 0.274 888 H C 0.145 175.420 175.328 -0.089 0.000 1.121 888 H CA -0.239 55.756 56.048 -0.088 0.000 1.132 888 H CB 0.602 30.317 29.762 -0.078 0.000 1.606 888 H HN 0.171 nan 8.280 nan 0.000 0.558 889 R N 0.552 121.010 120.500 -0.070 0.000 3.641 889 R HA -0.146 4.194 4.340 0.001 0.000 0.286 889 R C -0.453 175.803 176.300 -0.075 0.000 1.153 889 R CA 0.443 56.514 56.100 -0.047 0.000 0.775 889 R CB -2.184 28.177 30.300 0.103 0.000 1.215 889 R HN 0.287 nan 8.270 nan 0.000 0.474 890 I N 1.229 121.680 120.570 -0.199 0.000 2.312 890 I HA 0.192 4.362 4.170 0.001 0.000 0.291 890 I C -0.011 175.938 176.117 -0.280 0.000 1.031 890 I CA -0.279 60.950 61.300 -0.118 0.000 1.293 890 I CB 0.536 38.504 38.000 -0.053 0.000 1.403 890 I HN -0.048 nan 8.210 nan 0.000 0.484 891 Y N 4.496 124.805 120.300 0.016 0.000 2.331 891 Y HA 0.484 5.034 4.550 0.001 0.000 0.334 891 Y C 0.533 176.420 175.900 -0.021 0.000 0.960 891 Y CA -0.621 57.488 58.100 0.015 0.000 1.130 891 Y CB 2.085 40.563 38.460 0.030 0.000 1.164 891 Y HN 0.567 nan 8.280 nan 0.000 0.458 892 T N -2.973 111.649 114.554 0.113 0.000 2.716 892 T HA 0.280 4.631 4.350 0.001 0.000 0.286 892 T C 0.491 175.182 174.700 -0.015 0.000 1.052 892 T CA -0.734 61.358 62.100 -0.014 0.000 1.024 892 T CB 1.181 70.066 68.868 0.028 0.000 1.349 892 T HN 0.633 nan 8.240 nan 0.000 0.525 893 H N 0.070 119.240 119.070 0.166 0.000 2.457 893 H HA 0.020 4.576 4.556 0.001 0.000 0.294 893 H C 1.965 177.379 175.328 0.142 0.000 1.064 893 H CA 1.299 57.473 56.048 0.209 0.000 1.330 893 H CB 0.172 30.042 29.762 0.180 0.000 1.395 893 H HN 0.472 nan 8.280 nan 0.000 0.541 894 Q N 0.324 120.226 119.800 0.170 0.000 2.311 894 Q HA -0.041 4.300 4.340 0.001 0.000 0.203 894 Q C 2.380 178.483 176.000 0.171 0.000 0.954 894 Q CA 0.944 56.806 55.803 0.098 0.000 0.885 894 Q CB -0.048 28.736 28.738 0.076 0.000 0.963 894 Q HN 0.523 nan 8.270 nan 0.000 0.471 895 S N 0.366 116.177 115.700 0.185 0.000 2.414 895 S HA -0.088 4.383 4.470 0.001 0.000 0.227 895 S C 1.356 176.161 174.600 0.342 0.000 1.022 895 S CA 0.843 59.171 58.200 0.213 0.000 0.958 895 S CB -0.010 63.250 63.200 0.101 0.000 0.797 895 S HN 0.096 nan 8.310 nan 0.000 0.493 896 D N 1.587 122.208 120.400 0.368 0.000 2.178 896 D HA 0.008 4.649 4.640 0.001 0.000 0.202 896 D C 1.960 178.594 176.300 0.558 0.000 0.974 896 D CA 0.643 54.937 54.000 0.491 0.000 0.841 896 D CB -0.319 40.839 40.800 0.596 0.000 0.953 896 D HN 0.317 nan 8.370 nan 0.000 0.478 897 V N 0.694 120.788 119.914 0.300 0.000 2.515 897 V HA -0.173 3.948 4.120 0.001 0.000 0.250 897 V C 2.094 178.418 176.094 0.382 0.000 1.058 897 V CA 0.994 63.349 62.300 0.091 0.000 1.064 897 V CB -0.335 31.329 31.823 -0.264 0.000 0.675 897 V HN 0.392 nan 8.190 nan 0.000 0.461 898 W N 1.186 122.646 121.300 0.266 0.000 2.378 898 W HA -0.167 4.493 4.660 0.000 0.000 0.313 898 W C 2.489 179.297 176.519 0.482 0.000 1.197 898 W CA 1.979 59.558 57.345 0.390 0.000 1.304 898 W CB -0.649 28.996 29.460 0.308 0.000 1.148 898 W HN 0.311 nan 8.180 nan 0.000 0.494 899 S N 0.049 116.238 115.700 0.816 0.000 2.382 899 S HA -0.268 4.202 4.470 0.001 0.000 0.228 899 S C 1.515 176.479 174.600 0.606 0.000 1.027 899 S CA 1.632 60.255 58.200 0.705 0.000 0.991 899 S CB -1.054 62.481 63.200 0.559 0.000 0.823 899 S HN 0.429 nan 8.310 nan 0.000 0.469 900 Y N 2.476 123.048 120.300 0.453 0.000 2.165 900 Y HA -0.118 4.432 4.550 0.001 0.000 0.286 900 Y C 2.356 178.446 175.900 0.316 0.000 1.155 900 Y CA 1.339 59.667 58.100 0.379 0.000 1.164 900 Y CB -0.951 37.798 38.460 0.481 0.000 0.978 900 Y HN 0.216 nan 8.280 nan 0.000 0.513 901 G N -0.557 108.469 108.800 0.376 0.000 2.422 901 G HA2 -0.235 3.725 3.960 0.001 0.000 0.218 901 G HA3 -0.235 3.725 3.960 0.001 0.000 0.218 901 G C 1.640 176.811 174.900 0.450 0.000 1.146 901 G CA 1.415 46.620 45.100 0.174 0.000 0.769 901 G HN 0.380 nan 8.290 nan 0.000 0.547 902 V N 0.879 121.138 119.914 0.575 0.000 2.379 902 V HA -0.146 3.975 4.120 0.001 0.000 0.245 902 V C 3.121 179.438 176.094 0.372 0.000 1.044 902 V CA 2.227 64.754 62.300 0.378 0.000 1.036 902 V CB -0.921 30.929 31.823 0.044 0.000 0.664 902 V HN 0.370 nan 8.190 nan 0.000 0.453 903 T N 0.285 115.045 114.554 0.342 0.000 2.684 903 T HA -0.190 4.160 4.350 0.001 0.000 0.267 903 T C 1.973 176.731 174.700 0.096 0.000 1.036 903 T CA 1.763 64.016 62.100 0.254 0.000 1.148 903 T CB -0.311 68.639 68.868 0.138 0.000 0.863 903 T HN 0.278 nan 8.240 nan 0.000 0.436 904 V N -0.086 119.790 119.914 -0.065 0.000 2.343 904 V HA -0.167 3.953 4.120 0.001 0.000 0.247 904 V C 1.997 178.133 176.094 0.071 0.000 1.051 904 V CA 1.573 63.801 62.300 -0.121 0.000 1.036 904 V CB -0.680 30.995 31.823 -0.247 0.000 0.654 904 V HN 0.647 nan 8.190 nan 0.000 0.451 905 W N 1.224 122.549 121.300 0.041 0.000 2.358 905 W HA -0.180 4.480 4.660 0.001 0.000 0.303 905 W C 2.370 178.896 176.519 0.012 0.000 1.208 905 W CA 1.999 59.393 57.345 0.082 0.000 1.274 905 W CB -0.073 29.507 29.460 0.200 0.000 1.138 905 W HN 0.294 nan 8.180 nan 0.000 0.515 906 E N 0.109 120.455 120.200 0.243 0.000 2.077 906 E HA -0.256 4.094 4.350 0.001 0.000 0.193 906 E C 2.191 178.726 176.600 -0.109 0.000 0.989 906 E CA 1.754 58.200 56.400 0.075 0.000 0.800 906 E CB -0.610 29.255 29.700 0.276 0.000 0.746 906 E HN 0.374 nan 8.360 nan 0.000 0.452 907 L N 0.287 121.461 121.223 -0.081 0.000 2.005 907 L HA -0.182 4.159 4.340 0.001 0.000 0.207 907 L C 2.557 179.200 176.870 -0.378 0.000 1.072 907 L CA 0.794 55.560 54.840 -0.123 0.000 0.744 907 L CB -0.442 41.603 42.059 -0.022 0.000 0.895 907 L HN 0.225 nan 8.230 nan 0.000 0.433 908 M N -0.280 119.091 119.600 -0.381 0.000 2.279 908 M HA -0.106 4.374 4.480 0.001 0.000 0.264 908 M C 2.043 177.932 176.300 -0.686 0.000 1.062 908 M CA 1.790 56.786 55.300 -0.508 0.000 1.099 908 M CB -1.514 30.917 32.600 -0.282 0.000 1.394 908 M HN 0.421 nan 8.290 nan 0.000 0.426 909 T N -3.928 110.227 114.554 -0.664 0.000 3.163 909 T HA 0.186 4.536 4.350 0.001 0.000 0.252 909 T C 0.364 174.941 174.700 -0.205 0.000 1.056 909 T CA -0.463 61.327 62.100 -0.518 0.000 0.947 909 T CB -0.707 67.641 68.868 -0.868 0.000 1.016 909 T HN 0.228 nan 8.240 nan 0.000 0.554 910 F N 1.456 121.332 119.950 -0.123 0.000 3.091 910 F HA -0.090 4.438 4.527 0.001 0.000 0.288 910 F C 1.419 177.203 175.800 -0.026 0.000 0.907 910 F CA 0.910 58.892 58.000 -0.031 0.000 1.028 910 F CB -2.102 36.884 39.000 -0.023 0.000 1.022 910 F HN 0.648 nan 8.300 nan 0.000 0.665 911 G N -0.972 107.845 108.800 0.029 0.000 2.134 911 G HA2 -0.154 3.806 3.960 0.001 0.000 0.209 911 G HA3 -0.154 3.806 3.960 0.001 0.000 0.209 911 G C 0.292 175.233 174.900 0.068 0.000 0.993 911 G CA -0.081 45.065 45.100 0.077 0.000 0.669 911 G HN 0.632 nan 8.290 nan 0.000 0.519 912 S N 0.284 115.956 115.700 -0.045 0.000 2.576 912 S HA 0.384 4.854 4.470 0.001 0.000 0.272 912 S C 0.673 175.412 174.600 0.232 0.000 1.352 912 S CA 0.076 58.289 58.200 0.022 0.000 1.021 912 S CB 0.811 63.923 63.200 -0.146 0.000 0.887 912 S HN 0.445 nan 8.310 nan 0.000 0.542 913 K N 3.035 123.592 120.400 0.262 0.000 2.258 913 K HA 0.286 4.607 4.320 0.001 0.000 0.284 913 K C -2.418 174.318 176.600 0.227 0.000 1.051 913 K CA -1.721 54.726 56.287 0.266 0.000 0.923 913 K CB 0.413 33.029 32.500 0.193 0.000 1.046 913 K HN 0.380 nan 8.250 nan 0.000 0.474 914 P HA -0.051 nan 4.420 nan 0.000 0.271 914 P C -0.854 176.206 177.300 -0.399 0.000 1.216 914 P CA 0.044 62.750 63.100 -0.656 0.000 0.771 914 P CB 0.164 31.261 31.700 -1.006 0.000 0.864 915 Y N -1.165 118.920 120.300 -0.358 0.000 3.396 915 Y HA -0.268 4.282 4.550 0.001 0.000 0.214 915 Y C 0.798 176.641 175.900 -0.095 0.000 1.203 915 Y CA 0.396 58.367 58.100 -0.215 0.000 1.401 915 Y CB -2.640 35.679 38.460 -0.234 0.000 1.409 915 Y HN 0.370 nan 8.280 nan 0.000 0.594 916 D N 0.622 121.051 120.400 0.049 0.000 2.531 916 D HA 0.296 4.937 4.640 0.001 0.000 0.239 916 D C 1.307 177.649 176.300 0.070 0.000 1.144 916 D CA 2.277 56.325 54.000 0.079 0.000 0.869 916 D CB 0.602 41.458 40.800 0.093 0.000 1.160 916 D HN 0.618 nan 8.370 nan 0.000 0.484 917 G N 3.648 112.487 108.800 0.065 0.000 2.527 917 G HA2 -0.269 3.691 3.960 0.001 0.000 0.218 917 G HA3 -0.269 3.691 3.960 0.001 0.000 0.218 917 G C 0.687 175.611 174.900 0.039 0.000 1.177 917 G CA 0.018 45.148 45.100 0.049 0.000 0.695 917 G HN 0.616 nan 8.290 nan 0.000 0.517 918 I N 4.132 124.727 120.570 0.043 0.000 2.741 918 I HA 0.218 4.388 4.170 0.001 0.000 0.288 918 I C -1.788 174.329 176.117 -0.001 0.000 1.192 918 I CA -1.248 60.062 61.300 0.017 0.000 1.426 918 I CB 0.529 38.538 38.000 0.015 0.000 1.367 918 I HN 0.049 nan 8.210 nan 0.000 0.563 919 P HA 0.041 nan 4.420 nan 0.000 0.267 919 P C 0.391 177.665 177.300 -0.044 0.000 1.205 919 P CA -0.096 62.992 63.100 -0.019 0.000 0.765 919 P CB 1.071 32.760 31.700 -0.019 0.000 0.828 920 A N 3.560 126.362 122.820 -0.031 0.000 1.927 920 A HA -0.248 4.072 4.320 0.001 0.000 0.220 920 A C 2.167 179.708 177.584 -0.072 0.000 1.185 920 A CA 2.536 54.544 52.037 -0.048 0.000 0.639 920 A CB -1.756 17.237 19.000 -0.012 0.000 0.820 920 A HN 0.614 nan 8.150 nan 0.000 0.451 921 S N -0.309 115.358 115.700 -0.055 0.000 2.442 921 S HA -0.151 4.319 4.470 0.001 0.000 0.236 921 S C 1.311 175.865 174.600 -0.075 0.000 1.007 921 S CA 1.429 59.593 58.200 -0.060 0.000 0.965 921 S CB -0.382 62.792 63.200 -0.043 0.000 0.773 921 S HN 0.712 nan 8.310 nan 0.000 0.504 922 E N 0.243 120.394 120.200 -0.082 0.000 2.474 922 E HA 0.200 4.550 4.350 0.001 0.000 0.195 922 E C 1.220 177.740 176.600 -0.133 0.000 1.039 922 E CA -0.204 56.142 56.400 -0.090 0.000 0.881 922 E CB 0.067 29.726 29.700 -0.069 0.000 0.970 922 E HN 0.432 nan 8.360 nan 0.000 0.486 923 I N 1.408 121.870 120.570 -0.179 0.000 2.179 923 I HA -0.264 3.906 4.170 0.001 0.000 0.242 923 I C 2.667 178.644 176.117 -0.234 0.000 1.088 923 I CA 1.552 62.684 61.300 -0.280 0.000 1.357 923 I CB -1.481 36.313 38.000 -0.342 0.000 1.051 923 I HN 0.123 nan 8.210 nan 0.000 0.409 924 S N -0.010 115.579 115.700 -0.185 0.000 2.400 924 S HA -0.214 4.256 4.470 0.001 0.000 0.232 924 S C 2.240 176.769 174.600 -0.117 0.000 1.025 924 S CA 1.713 59.817 58.200 -0.160 0.000 0.993 924 S CB -0.783 62.326 63.200 -0.152 0.000 0.808 924 S HN 0.454 nan 8.310 nan 0.000 0.478 925 S N 2.458 118.095 115.700 -0.105 0.000 2.348 925 S HA -0.076 4.394 4.470 0.001 0.000 0.221 925 S C 2.024 176.585 174.600 -0.064 0.000 1.033 925 S CA 1.317 59.473 58.200 -0.074 0.000 1.010 925 S CB -0.838 62.323 63.200 -0.066 0.000 0.891 925 S HN 0.761 nan 8.310 nan 0.000 0.442 926 I N -0.367 120.152 120.570 -0.086 0.000 2.315 926 I HA -0.084 4.087 4.170 0.001 0.000 0.248 926 I C 2.194 178.284 176.117 -0.045 0.000 1.117 926 I CA 1.400 62.661 61.300 -0.066 0.000 1.404 926 I CB -0.646 37.301 38.000 -0.088 0.000 1.071 926 I HN 0.263 nan 8.210 nan 0.000 0.419 927 L N 1.057 122.239 121.223 -0.068 0.000 2.042 927 L HA -0.175 4.166 4.340 0.001 0.000 0.210 927 L C 2.696 179.590 176.870 0.040 0.000 1.076 927 L CA 1.675 56.521 54.840 0.011 0.000 0.749 927 L CB -0.705 41.364 42.059 0.017 0.000 0.893 927 L HN 0.324 nan 8.230 nan 0.000 0.432 928 E N 0.022 120.223 120.200 0.002 0.000 2.204 928 E HA -0.187 4.164 4.350 0.001 0.000 0.194 928 E C 1.956 178.566 176.600 0.017 0.000 0.989 928 E CA 0.738 57.145 56.400 0.011 0.000 0.824 928 E CB 0.084 29.777 29.700 -0.012 0.000 0.756 928 E HN 0.443 nan 8.360 nan 0.000 0.477 929 K N -0.713 119.692 120.400 0.009 0.000 2.432 929 K HA 0.003 4.324 4.320 0.001 0.000 0.196 929 K C 1.172 177.788 176.600 0.027 0.000 1.038 929 K CA 0.586 56.880 56.287 0.013 0.000 0.986 929 K CB 0.481 32.983 32.500 0.004 0.000 0.782 929 K HN 0.241 nan 8.250 nan 0.000 0.485 930 G N 1.520 110.344 108.800 0.040 0.000 2.179 930 G HA2 -0.231 3.729 3.960 0.001 0.000 0.220 930 G HA3 -0.231 3.729 3.960 0.001 0.000 0.220 930 G C -0.342 174.593 174.900 0.058 0.000 0.990 930 G CA -0.348 44.783 45.100 0.053 0.000 0.646 930 G HN 0.323 nan 8.290 nan 0.000 0.517 931 E N 0.728 120.957 120.200 0.047 0.000 2.398 931 E HA 0.530 4.881 4.350 0.001 0.000 0.263 931 E C 0.483 177.122 176.600 0.064 0.000 1.046 931 E CA 0.081 56.513 56.400 0.054 0.000 0.908 931 E CB 0.539 30.263 29.700 0.040 0.000 0.963 931 E HN 0.199 nan 8.360 nan 0.000 0.431 932 R N 1.301 121.840 120.500 0.065 0.000 2.799 932 R HA 0.387 4.727 4.340 0.001 0.000 0.270 932 R C -0.584 175.644 176.300 -0.120 0.000 1.010 932 R CA -1.021 55.070 56.100 -0.016 0.000 0.916 932 R CB 0.647 31.027 30.300 0.133 0.000 1.228 932 R HN 0.438 nan 8.270 nan 0.000 0.469 933 L N 3.716 124.601 121.223 -0.564 0.000 2.514 933 L HA 0.089 4.430 4.340 0.001 0.000 0.280 933 L C -1.516 175.340 176.870 -0.023 0.000 1.223 933 L CA -0.919 53.474 54.840 -0.745 0.000 0.864 933 L CB 0.025 41.072 42.059 -1.686 0.000 1.118 933 L HN 0.253 nan 8.230 nan 0.000 0.494 934 P HA -0.032 nan 4.420 nan 0.000 0.272 934 P C -1.102 176.267 177.300 0.115 0.000 1.223 934 P CA -0.528 62.672 63.100 0.167 0.000 0.784 934 P CB 0.619 32.396 31.700 0.128 0.000 0.923 935 Q N 2.632 122.167 119.800 -0.442 0.000 2.255 935 Q HA 0.129 4.470 4.340 0.001 0.000 0.280 935 Q C -2.025 173.791 176.000 -0.307 0.000 1.068 935 Q CA -1.403 53.825 55.803 -0.959 0.000 0.911 935 Q CB -0.258 27.844 28.738 -1.061 0.000 1.157 935 Q HN 0.279 nan 8.270 nan 0.000 0.380 936 P HA 0.043 nan 4.420 nan 0.000 0.268 936 P C -2.237 174.993 177.300 -0.117 0.000 1.204 936 P CA -1.010 61.988 63.100 -0.170 0.000 0.768 936 P CB 0.620 32.181 31.700 -0.232 0.000 0.842 937 P HA -0.198 nan 4.420 nan 0.000 0.216 937 P C 1.243 178.539 177.300 -0.007 0.000 1.154 937 P CA 1.400 64.482 63.100 -0.029 0.000 0.865 937 P CB -0.432 31.268 31.700 -0.001 0.000 0.789 938 I N -4.785 115.791 120.570 0.010 0.000 3.251 938 I HA 0.049 4.219 4.170 0.001 0.000 0.277 938 I C 0.192 176.323 176.117 0.024 0.000 1.268 938 I CA 0.218 61.540 61.300 0.037 0.000 1.449 938 I CB -0.796 37.255 38.000 0.085 0.000 1.083 938 I HN -0.205 nan 8.210 nan 0.000 0.464 939 C N 3.221 122.523 119.300 0.003 0.000 2.514 939 C HA 0.385 4.845 4.460 0.001 0.000 0.392 939 C C 1.346 176.364 174.990 0.046 0.000 1.294 939 C CA -0.353 58.687 59.018 0.036 0.000 1.957 939 C CB 0.325 28.090 27.740 0.041 0.000 2.541 939 C HN 0.561 nan 8.230 nan 0.000 0.569 940 T N 0.745 115.347 114.554 0.080 0.000 2.882 940 T HA 0.225 4.575 4.350 0.001 0.000 0.287 940 T C 1.065 175.830 174.700 0.107 0.000 1.014 940 T CA -0.582 61.560 62.100 0.071 0.000 1.049 940 T CB 0.574 69.482 68.868 0.067 0.000 1.001 940 T HN 0.459 nan 8.240 nan 0.000 0.525 941 I N 0.779 121.408 120.570 0.098 0.000 2.657 941 I HA -0.138 4.032 4.170 0.001 0.000 0.261 941 I C 1.739 177.931 176.117 0.125 0.000 1.212 941 I CA 1.351 62.737 61.300 0.144 0.000 1.453 941 I CB -0.550 37.515 38.000 0.109 0.000 1.092 941 I HN 0.666 nan 8.210 nan 0.000 0.452 942 D N -0.318 120.145 120.400 0.105 0.000 2.117 942 D HA -0.128 4.512 4.640 0.001 0.000 0.198 942 D C 2.272 178.596 176.300 0.040 0.000 0.982 942 D CA 1.523 55.573 54.000 0.083 0.000 0.828 942 D CB -0.022 40.882 40.800 0.173 0.000 0.967 942 D HN 0.296 nan 8.370 nan 0.000 0.464 943 V N 0.787 120.758 119.914 0.096 0.000 2.453 943 V HA -0.224 3.896 4.120 0.001 0.000 0.247 943 V C 2.192 178.350 176.094 0.105 0.000 1.048 943 V CA 1.036 63.377 62.300 0.068 0.000 1.049 943 V CB -0.585 31.327 31.823 0.147 0.000 0.672 943 V HN 0.136 nan 8.190 nan 0.000 0.457 944 Y N 1.138 121.436 120.300 -0.003 0.000 2.242 944 Y HA -0.282 4.268 4.550 0.001 0.000 0.291 944 Y C 2.608 178.453 175.900 -0.091 0.000 1.137 944 Y CA 2.095 60.184 58.100 -0.019 0.000 1.181 944 Y CB -0.409 38.068 38.460 0.027 0.000 0.989 944 Y HN 0.260 nan 8.280 nan 0.000 0.527 945 M N -0.219 119.292 119.600 -0.148 0.000 2.149 945 M HA -0.127 4.353 4.480 0.001 0.000 0.261 945 M C 2.323 178.438 176.300 -0.310 0.000 1.064 945 M CA 2.418 57.564 55.300 -0.257 0.000 1.102 945 M CB -1.916 30.606 32.600 -0.130 0.000 1.369 945 M HN 0.421 nan 8.290 nan 0.000 0.408 946 I N -0.477 119.944 120.570 -0.248 0.000 2.226 946 I HA -0.319 3.851 4.170 0.001 0.000 0.245 946 I C 2.660 178.568 176.117 -0.348 0.000 1.100 946 I CA 1.786 62.938 61.300 -0.247 0.000 1.374 946 I CB -0.470 37.399 38.000 -0.218 0.000 1.057 946 I HN 0.534 nan 8.210 nan 0.000 0.413 947 M N -0.135 119.200 119.600 -0.441 0.000 2.086 947 M HA -0.174 4.306 4.480 0.001 0.000 0.261 947 M C 2.403 177.815 176.300 -1.480 0.000 1.067 947 M CA 1.570 56.345 55.300 -0.876 0.000 1.116 947 M CB -0.385 31.834 32.600 -0.635 0.000 1.348 947 M HN 0.070 nan 8.290 nan 0.000 0.407 948 V N 0.431 119.712 119.914 -1.055 0.000 2.343 948 V HA -0.286 3.834 4.120 0.001 0.000 0.247 948 V C 2.268 178.045 176.094 -0.528 0.000 1.051 948 V CA 1.855 63.712 62.300 -0.740 0.000 1.036 948 V CB -0.762 30.713 31.823 -0.580 0.000 0.654 948 V HN 0.459 nan 8.190 nan 0.000 0.451 949 K N -0.760 119.373 120.400 -0.446 0.000 2.152 949 K HA -0.199 4.121 4.320 0.001 0.000 0.206 949 K C 2.080 178.497 176.600 -0.304 0.000 1.048 949 K CA 1.772 57.884 56.287 -0.292 0.000 0.933 949 K CB -0.325 32.036 32.500 -0.232 0.000 0.721 949 K HN 0.538 nan 8.250 nan 0.000 0.447 950 C N -0.025 118.982 119.300 -0.489 0.000 2.448 950 C HA -0.021 4.439 4.460 0.001 0.000 0.280 950 C C 1.062 175.811 174.990 -0.400 0.000 1.398 950 C CA -0.157 58.617 59.018 -0.407 0.000 1.774 950 C CB -0.760 26.700 27.740 -0.466 0.000 1.888 950 C HN 0.588 nan 8.230 nan 0.000 0.519 951 W N 0.398 121.368 121.300 -0.550 0.000 3.086 951 W HA 0.441 5.101 4.660 0.000 0.000 0.436 951 W C 0.156 176.376 176.519 -0.498 0.000 0.939 951 W CA -1.021 55.663 57.345 -1.102 0.000 2.108 951 W CB -1.341 27.410 29.460 -1.181 0.000 1.093 951 W HN 0.292 nan 8.180 nan 0.000 0.783 952 M N 0.772 120.383 119.600 0.017 0.000 2.235 952 M HA 0.073 4.553 4.480 0.001 0.000 0.351 952 M C 1.523 177.995 176.300 0.287 0.000 1.178 952 M CA -0.250 55.121 55.300 0.117 0.000 1.143 952 M CB 1.507 34.134 32.600 0.044 0.000 1.530 952 M HN -0.235 nan 8.290 nan 0.000 0.461 953 I N 0.556 121.274 120.570 0.247 0.000 2.208 953 I HA -0.193 3.977 4.170 0.001 0.000 0.245 953 I C 0.951 177.166 176.117 0.162 0.000 1.097 953 I CA 1.411 62.849 61.300 0.230 0.000 1.363 953 I CB -0.979 37.106 38.000 0.141 0.000 1.051 953 I HN 0.704 nan 8.210 nan 0.000 0.413 954 D N 1.383 121.853 120.400 0.117 0.000 2.359 954 D HA 0.282 4.922 4.640 0.001 0.000 0.250 954 D C 1.222 177.576 176.300 0.090 0.000 1.264 954 D CA 0.310 54.359 54.000 0.081 0.000 0.911 954 D CB 1.146 41.976 40.800 0.050 0.000 1.056 954 D HN 0.167 nan 8.370 nan 0.000 0.499 955 A N 4.299 127.176 122.820 0.095 0.000 1.917 955 A HA -0.223 4.097 4.320 0.001 0.000 0.219 955 A C 1.758 179.376 177.584 0.057 0.000 1.182 955 A CA 1.446 53.541 52.037 0.097 0.000 0.633 955 A CB -0.240 18.809 19.000 0.082 0.000 0.819 955 A HN 0.607 nan 8.150 nan 0.000 0.448 956 D N -0.438 119.985 120.400 0.038 0.000 2.350 956 D HA -0.017 4.624 4.640 0.001 0.000 0.216 956 D C 1.647 177.951 176.300 0.005 0.000 0.968 956 D CA 1.066 55.077 54.000 0.019 0.000 0.894 956 D CB -0.047 40.762 40.800 0.016 0.000 0.909 956 D HN 0.375 nan 8.370 nan 0.000 0.520 957 S N -0.173 115.534 115.700 0.011 0.000 2.558 957 S HA 0.086 4.556 4.470 0.001 0.000 0.217 957 S C 0.846 175.431 174.600 -0.025 0.000 0.975 957 S CA -0.193 58.003 58.200 -0.006 0.000 0.912 957 S CB 0.691 63.891 63.200 0.000 0.000 0.776 957 S HN 0.191 nan 8.310 nan 0.000 0.526 958 R N 1.880 122.370 120.500 -0.017 0.000 2.679 958 R HA 0.264 4.604 4.340 0.001 0.000 0.269 958 R C -2.659 173.587 176.300 -0.091 0.000 1.076 958 R CA -1.590 54.479 56.100 -0.050 0.000 1.160 958 R CB -0.293 29.999 30.300 -0.014 0.000 1.054 958 R HN 0.062 nan 8.270 nan 0.000 0.507 959 P HA 0.028 nan 4.420 nan 0.000 0.272 959 P C -0.772 176.406 177.300 -0.205 0.000 1.240 959 P CA -0.035 62.980 63.100 -0.143 0.000 0.791 959 P CB 0.591 32.207 31.700 -0.140 0.000 0.978 960 K N 0.836 121.130 120.400 -0.176 0.000 2.095 960 K HA 0.284 4.604 4.320 0.001 0.000 0.252 960 K C 1.221 177.691 176.600 -0.217 0.000 0.977 960 K CA -0.516 55.649 56.287 -0.203 0.000 0.900 960 K CB 0.295 32.742 32.500 -0.088 0.000 1.060 960 K HN 0.404 nan 8.250 nan 0.000 0.449 961 F N 1.769 121.666 119.950 -0.088 0.000 2.161 961 F HA -0.279 4.249 4.527 0.001 0.000 0.300 961 F C 2.781 178.524 175.800 -0.096 0.000 1.089 961 F CA 1.806 59.721 58.000 -0.142 0.000 1.282 961 F CB -0.088 38.833 39.000 -0.131 0.000 1.010 961 F HN 0.650 nan 8.300 nan 0.000 0.485 962 R N 0.779 121.344 120.500 0.107 0.000 2.096 962 R HA -0.170 4.170 4.340 0.001 0.000 0.235 962 R C 1.752 178.067 176.300 0.025 0.000 1.127 962 R CA 1.974 58.106 56.100 0.055 0.000 0.968 962 R CB -1.523 28.793 30.300 0.027 0.000 0.861 962 R HN 0.472 nan 8.270 nan 0.000 0.440 963 E N 0.406 120.603 120.200 -0.005 0.000 2.112 963 E HA 0.031 4.382 4.350 0.001 0.000 0.190 963 E C 2.190 178.778 176.600 -0.018 0.000 0.979 963 E CA 0.941 57.324 56.400 -0.028 0.000 0.814 963 E CB -0.101 29.565 29.700 -0.057 0.000 0.762 963 E HN 0.491 nan 8.360 nan 0.000 0.460 964 L N 0.968 122.198 121.223 0.012 0.000 2.046 964 L HA -0.189 4.152 4.340 0.001 0.000 0.208 964 L C 2.454 179.445 176.870 0.201 0.000 1.077 964 L CA 0.965 55.873 54.840 0.113 0.000 0.747 964 L CB -0.381 41.746 42.059 0.113 0.000 0.896 964 L HN 0.150 nan 8.230 nan 0.000 0.432 965 I N -0.084 120.564 120.570 0.129 0.000 2.127 965 I HA -0.358 3.813 4.170 0.001 0.000 0.241 965 I C 2.445 178.608 176.117 0.077 0.000 1.075 965 I CA 1.730 63.096 61.300 0.111 0.000 1.334 965 I CB -0.282 37.756 38.000 0.064 0.000 1.040 965 I HN 0.182 nan 8.210 nan 0.000 0.405 966 I N 0.307 120.894 120.570 0.028 0.000 2.179 966 I HA -0.290 3.881 4.170 0.001 0.000 0.242 966 I C 2.622 178.708 176.117 -0.052 0.000 1.088 966 I CA 1.378 62.672 61.300 -0.010 0.000 1.357 966 I CB -0.319 37.667 38.000 -0.023 0.000 1.051 966 I HN 0.229 nan 8.210 nan 0.000 0.409 967 E N 1.125 121.265 120.200 -0.099 0.000 2.031 967 E HA -0.206 4.145 4.350 0.001 0.000 0.193 967 E C 1.984 178.398 176.600 -0.311 0.000 0.994 967 E CA 1.791 58.044 56.400 -0.244 0.000 0.800 967 E CB -0.306 29.182 29.700 -0.354 0.000 0.752 967 E HN 0.349 nan 8.360 nan 0.000 0.447 968 F N 0.320 120.214 119.950 -0.093 0.000 2.234 968 F HA -0.077 4.451 4.527 0.001 0.000 0.299 968 F C 2.580 178.311 175.800 -0.115 0.000 1.087 968 F CA 1.173 59.113 58.000 -0.101 0.000 1.340 968 F CB -0.429 38.563 39.000 -0.014 0.000 1.031 968 F HN -0.021 nan 8.300 nan 0.000 0.500 969 S N -0.263 115.483 115.700 0.076 0.000 2.368 969 S HA -0.212 4.258 4.470 0.001 0.000 0.224 969 S C 2.094 176.673 174.600 -0.035 0.000 1.029 969 S CA 1.218 59.428 58.200 0.015 0.000 0.988 969 S CB -0.288 62.919 63.200 0.011 0.000 0.838 969 S HN 0.338 nan 8.310 nan 0.000 0.462 970 K N 1.113 121.467 120.400 -0.076 0.000 2.026 970 K HA -0.051 4.270 4.320 0.001 0.000 0.208 970 K C 2.129 178.648 176.600 -0.136 0.000 1.048 970 K CA 1.353 57.585 56.287 -0.093 0.000 0.929 970 K CB -0.245 32.183 32.500 -0.120 0.000 0.713 970 K HN 0.308 nan 8.250 nan 0.000 0.439 971 M N 0.308 119.720 119.600 -0.314 0.000 2.213 971 M HA -0.114 4.366 4.480 0.001 0.000 0.263 971 M C 2.197 178.447 176.300 -0.083 0.000 1.062 971 M CA 1.457 56.456 55.300 -0.502 0.000 1.105 971 M CB -0.206 31.959 32.600 -0.726 0.000 1.385 971 M HN 0.280 nan 8.290 nan 0.000 0.417 972 A N 0.133 122.926 122.820 -0.046 0.000 2.172 972 A HA -0.083 4.238 4.320 0.001 0.000 0.216 972 A C 2.063 179.638 177.584 -0.015 0.000 1.154 972 A CA 1.076 53.099 52.037 -0.024 0.000 0.701 972 A CB -0.494 18.480 19.000 -0.044 0.000 0.789 972 A HN 0.433 nan 8.150 nan 0.000 0.465 973 R N -0.997 119.507 120.500 0.008 0.000 2.161 973 R HA 0.016 4.356 4.340 0.001 0.000 0.213 973 R C -0.068 176.257 176.300 0.042 0.000 1.055 973 R CA 1.060 57.169 56.100 0.015 0.000 0.996 973 R CB 0.235 30.545 30.300 0.018 0.000 0.901 973 R HN 0.269 nan 8.270 nan 0.000 0.456 974 D N -0.551 119.914 120.400 0.107 0.000 2.772 974 D HA 0.118 4.759 4.640 0.001 0.000 0.326 974 D C -1.927 174.479 176.300 0.177 0.000 1.207 974 D CA -1.884 52.184 54.000 0.113 0.000 0.777 974 D CB 0.960 41.830 40.800 0.115 0.000 1.169 974 D HN -0.106 nan 8.370 nan 0.000 0.506 975 P HA -0.225 nan 4.420 nan 0.000 0.216 975 P C 1.187 178.548 177.300 0.101 0.000 1.157 975 P CA 1.197 64.370 63.100 0.122 0.000 0.880 975 P CB 0.398 32.112 31.700 0.023 0.000 0.791 976 Q N -0.896 118.926 119.800 0.035 0.000 2.437 976 Q HA -0.102 4.238 4.340 0.001 0.000 0.210 976 Q C 2.401 178.372 176.000 -0.049 0.000 0.972 976 Q CA 0.558 56.362 55.803 0.002 0.000 0.903 976 Q CB -0.318 28.413 28.738 -0.011 0.000 0.967 976 Q HN 0.334 nan 8.270 nan 0.000 0.486 977 R N -0.344 120.087 120.500 -0.115 0.000 2.161 977 R HA -0.073 4.267 4.340 0.001 0.000 0.213 977 R C 0.855 176.870 176.300 -0.475 0.000 1.055 977 R CA 0.871 56.766 56.100 -0.341 0.000 0.996 977 R CB 0.270 30.251 30.300 -0.533 0.000 0.901 977 R HN 0.253 nan 8.270 nan 0.000 0.456 978 Y N -0.437 119.861 120.300 -0.005 0.000 2.524 978 Y HA 0.298 4.849 4.550 0.000 0.000 0.270 978 Y C 0.376 176.283 175.900 0.013 0.000 1.094 978 Y CA -0.146 57.955 58.100 0.001 0.000 1.276 978 Y CB 0.782 39.242 38.460 0.001 0.000 1.130 978 Y HN -0.128 nan 8.280 nan 0.000 0.536 979 L N 0.757 122.064 121.223 0.140 0.000 2.362 979 L HA 0.525 4.866 4.340 0.001 0.000 0.275 979 L C -1.146 175.756 176.870 0.053 0.000 0.998 979 L CA -0.972 53.923 54.840 0.091 0.000 0.820 979 L CB 2.443 44.554 42.059 0.087 0.000 1.270 979 L HN -0.326 nan 8.230 nan 0.000 0.415 980 V N 5.158 125.098 119.914 0.044 0.000 2.275 980 V HA 0.444 4.564 4.120 0.001 0.000 0.272 980 V C -0.000 176.122 176.094 0.047 0.000 1.028 980 V CA -0.120 62.198 62.300 0.030 0.000 0.810 980 V CB 1.093 32.925 31.823 0.014 0.000 1.043 980 V HN 0.492 nan 8.190 nan 0.000 0.453 981 I N 3.611 124.212 120.570 0.052 0.000 2.509 981 I HA 0.416 4.587 4.170 0.001 0.000 0.293 981 I C 0.109 176.245 176.117 0.032 0.000 1.020 981 I CA -0.693 60.645 61.300 0.063 0.000 1.088 981 I CB 2.217 40.277 38.000 0.101 0.000 1.267 981 I HN 0.464 nan 8.210 nan 0.000 0.430 982 Q N 3.362 123.172 119.800 0.016 0.000 2.332 982 Q HA 0.257 4.597 4.340 0.001 0.000 0.263 982 Q C 1.008 177.008 176.000 0.000 0.000 0.979 982 Q CA 0.503 56.307 55.803 0.002 0.000 0.885 982 Q CB 0.892 29.625 28.738 -0.009 0.000 1.218 982 Q HN 1.030 nan 8.270 nan 0.000 0.405 983 G N 2.840 111.640 108.800 0.001 0.000 2.179 983 G HA2 -0.315 3.646 3.960 0.001 0.000 0.257 983 G HA3 -0.315 3.646 3.960 0.001 0.000 0.257 983 G C 0.660 175.567 174.900 0.011 0.000 1.010 983 G CA 0.413 45.514 45.100 0.002 0.000 0.736 983 G HN 0.847 nan 8.290 nan 0.000 0.513 984 D N 0.365 120.776 120.400 0.017 0.000 2.133 984 D HA -0.156 4.485 4.640 0.001 0.000 0.192 984 D C 2.467 178.781 176.300 0.024 0.000 1.001 984 D CA 2.703 56.719 54.000 0.028 0.000 0.844 984 D CB -0.308 40.507 40.800 0.026 0.000 0.944 984 D HN 0.826 nan 8.370 nan 0.000 0.447 985 E N 0.256 120.465 120.200 0.014 0.000 2.038 985 E HA -0.247 4.103 4.350 0.001 0.000 0.195 985 E C 2.351 178.961 176.600 0.017 0.000 1.000 985 E CA 2.748 59.155 56.400 0.011 0.000 0.803 985 E CB -1.544 28.159 29.700 0.005 0.000 0.750 985 E HN 0.546 nan 8.360 nan 0.000 0.448 986 R N -0.173 120.336 120.500 0.015 0.000 2.355 986 R HA 0.232 4.573 4.340 0.001 0.000 0.219 986 R C 1.707 178.023 176.300 0.026 0.000 1.107 986 R CA 1.445 57.555 56.100 0.017 0.000 1.021 986 R CB -0.946 29.360 30.300 0.010 0.000 0.852 986 R HN 0.633 nan 8.270 nan 0.000 0.475 996 N N 0.670 119.531 118.700 0.268 0.000 2.300 996 N HA 0.153 4.893 4.740 0.001 0.000 0.179 996 N C 1.352 176.959 175.510 0.161 0.000 1.016 996 N CA 1.403 54.557 53.050 0.172 0.000 0.876 996 N CB -0.432 38.135 38.487 0.133 0.000 0.979 996 N HN 0.512 nan 8.380 nan 0.000 0.432 997 F N 0.333 120.335 119.950 0.088 0.000 2.095 997 F HA -0.168 4.359 4.527 0.000 0.000 0.298 997 F C 1.426 177.131 175.800 -0.159 0.000 1.104 997 F CA 1.557 59.534 58.000 -0.039 0.000 1.232 997 F CB -0.487 38.484 39.000 -0.048 0.000 0.987 997 F HN 0.053 nan 8.300 nan 0.000 0.475 998 Y N -0.076 120.343 120.300 0.198 0.000 2.516 998 Y HA 0.020 4.571 4.550 0.001 0.000 0.291 998 Y C 2.689 178.499 175.900 -0.151 0.000 1.131 998 Y CA 1.305 59.384 58.100 -0.035 0.000 1.281 998 Y CB -1.034 37.277 38.460 -0.247 0.000 1.013 998 Y HN 0.050 nan 8.280 nan 0.000 0.554 999 R N 0.642 121.155 120.500 0.023 0.000 2.057 999 R HA 0.086 4.426 4.340 0.001 0.000 0.229 999 R C 2.345 178.602 176.300 -0.073 0.000 1.136 999 R CA 1.402 57.492 56.100 -0.016 0.000 0.952 999 R CB -1.653 28.660 30.300 0.020 0.000 0.848 999 R HN 0.347 nan 8.270 nan 0.000 0.430 1000 A N 0.120 122.868 122.820 -0.120 0.000 2.121 1000 A HA 0.186 4.507 4.320 0.001 0.000 0.218 1000 A C 2.266 179.718 177.584 -0.221 0.000 1.154 1000 A CA 1.378 53.321 52.037 -0.157 0.000 0.679 1000 A CB -0.311 18.583 19.000 -0.178 0.000 0.795 1000 A HN 0.457 nan 8.150 nan 0.000 0.458 1001 L N -1.206 119.838 121.223 -0.298 0.000 2.022 1001 L HA 0.002 4.343 4.340 0.001 0.000 0.204 1001 L C 2.303 179.085 176.870 -0.147 0.000 1.076 1001 L CA 1.801 56.453 54.840 -0.313 0.000 0.749 1001 L CB -0.317 41.467 42.059 -0.458 0.000 0.903 1001 L HN 0.279 nan 8.230 nan 0.000 0.439 1002 M N -1.216 118.330 119.600 -0.090 0.000 2.486 1002 M HA 0.095 4.576 4.480 0.001 0.000 0.264 1002 M C -0.028 176.254 176.300 -0.030 0.000 1.125 1002 M CA 0.219 55.496 55.300 -0.038 0.000 1.144 1002 M CB -0.882 31.709 32.600 -0.015 0.000 1.353 1002 M HN 0.096 nan 8.290 nan 0.000 0.466 1003 D N 3.208 123.585 120.400 -0.038 0.000 2.450 1003 D HA 0.261 4.902 4.640 0.001 0.000 0.247 1003 D C 0.663 176.951 176.300 -0.021 0.000 1.162 1003 D CA 0.410 54.396 54.000 -0.023 0.000 0.879 1003 D CB 0.798 41.584 40.800 -0.023 0.000 1.163 1003 D HN 0.312 nan 8.370 nan 0.000 0.472 1011 V N 2.128 122.051 119.914 0.015 0.000 2.656 1011 V HA 0.867 4.987 4.120 0.001 0.000 0.307 1011 V C -0.089 176.036 176.094 0.052 0.000 1.051 1011 V CA -1.090 61.233 62.300 0.040 0.000 0.893 1011 V CB 1.745 33.606 31.823 0.063 0.000 0.999 1011 V HN 0.854 nan 8.190 nan 0.000 0.426 1012 D N 3.231 123.668 120.400 0.063 0.000 2.449 1012 D HA 0.358 4.999 4.640 0.001 0.000 0.236 1012 D C 1.414 177.778 176.300 0.106 0.000 1.149 1012 D CA 1.009 55.053 54.000 0.072 0.000 0.878 1012 D CB 1.772 42.610 40.800 0.064 0.000 1.198 1012 D HN 0.880 nan 8.370 nan 0.000 0.446 1013 A N 2.620 125.507 122.820 0.112 0.000 2.076 1013 A HA -0.222 4.098 4.320 0.001 0.000 0.220 1013 A C 1.590 179.277 177.584 0.172 0.000 1.160 1013 A CA 1.609 53.745 52.037 0.166 0.000 0.653 1013 A CB -0.308 18.781 19.000 0.149 0.000 0.801 1013 A HN 0.572 nan 8.150 nan 0.000 0.455 1014 D N -0.517 119.948 120.400 0.109 0.000 2.078 1014 D HA 0.043 4.683 4.640 0.001 0.000 0.193 1014 D C 2.461 178.806 176.300 0.076 0.000 0.990 1014 D CA 2.106 56.151 54.000 0.075 0.000 0.827 1014 D CB -0.375 40.450 40.800 0.043 0.000 0.975 1014 D HN 0.555 nan 8.370 nan 0.000 0.451 1015 E N 0.246 120.493 120.200 0.078 0.000 2.038 1015 E HA -0.252 4.098 4.350 0.001 0.000 0.195 1015 E C 2.014 178.656 176.600 0.069 0.000 1.000 1015 E CA 1.539 57.975 56.400 0.060 0.000 0.803 1015 E CB -1.557 28.178 29.700 0.059 0.000 0.750 1015 E HN 0.560 nan 8.360 nan 0.000 0.448 1016 Y N 0.710 121.009 120.300 -0.002 0.000 2.165 1016 Y HA -0.054 4.497 4.550 0.001 0.000 0.286 1016 Y C 2.580 178.480 175.900 0.001 0.000 1.155 1016 Y CA 2.690 60.781 58.100 -0.016 0.000 1.164 1016 Y CB -0.388 38.051 38.460 -0.035 0.000 0.978 1016 Y HN 0.300 nan 8.280 nan 0.000 0.513 1017 L N -0.019 121.287 121.223 0.139 0.000 2.627 1017 L HA 0.426 4.767 4.340 0.001 0.000 0.232 1017 L C 1.422 178.280 176.870 -0.020 0.000 1.150 1017 L CA 0.678 55.554 54.840 0.060 0.000 0.917 1017 L CB -2.384 39.785 42.059 0.183 0.000 1.104 1017 L HN 0.418 nan 8.230 nan 0.000 0.445 1018 I N 0.000 120.542 120.570 -0.047 0.000 2.984 1018 I HA 0.000 4.170 4.170 0.001 0.000 0.288 1018 I CA 0.000 61.274 61.300 -0.043 0.000 1.566 1018 I CB 0.000 37.977 38.000 -0.038 0.000 1.214 1018 I HN 0.000 nan 8.210 nan 0.000 0.494