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 2x2m_1_A DATA FIRST_RESID 700 DATA SEQUENCE GPLSLSVDAF KILXDPKWEF PRKNLVLGKT LGEXXFGKVV KATAFHLKGR DATA SEQUENCE AGYTTVAVKM LKENASPSEL RDLLSEFNVL KQVNHPHVIK LYGACSQDGP DATA SEQUENCE LLLIVEYAKY GSLRGFLRES RXXXXXXXXX XXXXXXXXXX XXXXXALTMG DATA SEQUENCE DLISFAWQIS QGMQYLAEMK LVHRDLAARN ILVAEGRKMK ISDFGLSRDV DATA SEQUENCE YEEDSXVKRS QGRIPVKWMA IESLFDHIYT TQSDVWSFGV LLWEIVTLGG DATA SEQUENCE NPYPGIPPER LFNLLKTGHR MERPDNCSEE MYRLMLQCWK QEPDKRPVFA DATA SEQUENCE DISKDLEKMM VKRR 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 700 G HA2 0.000 nan 3.960 nan 0.000 0.244 700 G HA3 0.000 3.879 3.960 -0.134 0.000 0.244 700 G C 0.000 174.906 174.900 0.010 0.000 0.946 700 G CA 0.000 45.105 45.100 0.009 0.000 0.502 701 P HA -0.049 nan 4.420 nan 0.000 0.216 701 P C 1.985 179.290 177.300 0.009 0.000 1.150 701 P CA 0.786 63.890 63.100 0.007 0.000 0.843 701 P CB 0.240 31.941 31.700 0.002 0.000 0.787 702 L N -0.398 120.830 121.223 0.007 0.000 2.102 702 L HA -0.062 4.198 4.340 -0.134 0.000 0.202 702 L C 2.336 179.218 176.870 0.020 0.000 1.076 702 L CA 1.977 56.822 54.840 0.008 0.000 0.761 702 L CB -1.442 40.618 42.059 0.001 0.000 0.921 702 L HN -0.030 nan 8.230 nan 0.000 0.444 703 S N -0.301 115.412 115.700 0.021 0.000 2.365 703 S HA -0.273 4.117 4.470 -0.134 0.000 0.225 703 S C 2.079 176.701 174.600 0.037 0.000 1.039 703 S CA 1.863 60.081 58.200 0.029 0.000 1.033 703 S CB -1.280 61.933 63.200 0.022 0.000 0.887 703 S HN 0.476 nan 8.310 nan 0.000 0.447 704 L N 1.197 122.439 121.223 0.032 0.000 2.012 704 L HA -0.113 4.147 4.340 -0.134 0.000 0.210 704 L C 3.048 179.950 176.870 0.053 0.000 1.073 704 L CA 1.667 56.530 54.840 0.037 0.000 0.748 704 L CB -0.946 41.130 42.059 0.028 0.000 0.891 704 L HN 0.356 nan 8.230 nan 0.000 0.431 705 S N -0.740 114.989 115.700 0.048 0.000 2.399 705 S HA -0.116 4.273 4.470 -0.134 0.000 0.231 705 S C 1.966 176.636 174.600 0.117 0.000 1.022 705 S CA 0.953 59.191 58.200 0.064 0.000 0.983 705 S CB -0.048 63.166 63.200 0.023 0.000 0.803 705 S HN 0.162 nan 8.310 nan 0.000 0.480 706 V N 1.559 121.534 119.914 0.103 0.000 2.323 706 V HA -0.134 3.906 4.120 -0.134 0.000 0.244 706 V C 2.236 178.429 176.094 0.164 0.000 1.041 706 V CA 1.925 64.316 62.300 0.151 0.000 1.025 706 V CB -0.639 31.243 31.823 0.099 0.000 0.656 706 V HN 0.417 nan 8.190 nan 0.000 0.451 707 D N 0.561 121.024 120.400 0.104 0.000 2.104 707 D HA -0.170 4.390 4.640 -0.134 0.000 0.194 707 D C 2.126 178.478 176.300 0.087 0.000 0.994 707 D CA 1.718 55.766 54.000 0.079 0.000 0.830 707 D CB -0.182 40.650 40.800 0.053 0.000 0.959 707 D HN 0.342 nan 8.370 nan 0.000 0.452 708 A N -0.558 122.325 122.820 0.105 0.000 1.908 708 A HA -0.138 4.101 4.320 -0.134 0.000 0.218 708 A C 2.212 179.889 177.584 0.155 0.000 1.181 708 A CA 1.472 53.575 52.037 0.110 0.000 0.627 708 A CB -1.120 17.943 19.000 0.106 0.000 0.818 708 A HN 0.429 nan 8.150 nan 0.000 0.445 709 F N 1.077 121.058 119.950 0.051 0.000 2.128 709 F HA 0.017 4.466 4.527 -0.131 0.000 0.295 709 F C 2.598 178.443 175.800 0.076 0.000 1.100 709 F CA 2.346 60.392 58.000 0.077 0.000 1.260 709 F CB -0.614 38.441 39.000 0.091 0.000 1.009 709 F HN 0.235 nan 8.300 nan 0.000 0.476 710 K N 0.794 121.157 120.400 -0.063 0.000 2.280 710 K HA 0.104 4.344 4.320 -0.134 0.000 0.202 710 K C 1.676 178.201 176.600 -0.125 0.000 1.047 710 K CA 1.626 57.818 56.287 -0.159 0.000 0.942 710 K CB -2.122 30.369 32.500 -0.016 0.000 0.739 710 K HN 0.516 nan 8.250 nan 0.000 0.457 711 I N -0.173 120.360 120.570 -0.062 0.000 3.858 711 I HA 0.620 4.709 4.170 -0.134 0.000 0.325 711 I C 0.713 176.808 176.117 -0.038 0.000 1.403 711 I CA -0.162 61.117 61.300 -0.036 0.000 1.169 711 I CB -0.803 37.196 38.000 -0.001 0.000 1.077 711 I HN 0.348 nan 8.210 nan 0.000 0.403 715 P HA -0.071 nan 4.420 nan 0.000 0.234 715 P C 1.424 178.722 177.300 -0.003 0.000 1.167 715 P CA 0.434 63.559 63.100 0.040 0.000 0.763 715 P CB 0.379 32.085 31.700 0.009 0.000 0.835 716 K N -0.573 119.783 120.400 -0.073 0.000 2.063 716 K HA -0.152 4.087 4.320 -0.134 0.000 0.208 716 K C 1.339 177.726 176.600 -0.356 0.000 1.048 716 K CA 1.626 57.729 56.287 -0.308 0.000 0.928 716 K CB -0.280 31.921 32.500 -0.499 0.000 0.713 716 K HN 0.255 nan 8.250 nan 0.000 0.442 717 W N 0.755 122.137 121.300 0.136 0.000 3.058 717 W HA 0.142 4.725 4.660 -0.128 0.000 0.306 717 W C 0.331 176.996 176.519 0.244 0.000 1.188 717 W CA -0.830 56.643 57.345 0.214 0.000 1.651 717 W CB 0.354 30.001 29.460 0.310 0.000 1.051 717 W HN -0.001 nan 8.180 nan 0.000 0.592 718 E N 1.386 121.799 120.200 0.356 0.000 2.360 718 E HA 0.157 4.427 4.350 -0.134 0.000 0.269 718 E C -1.222 175.551 176.600 0.289 0.000 1.022 718 E CA -0.121 56.444 56.400 0.276 0.000 0.887 718 E CB 0.316 30.111 29.700 0.158 0.000 0.990 718 E HN -0.028 nan 8.360 nan 0.000 0.426 719 F N 5.449 125.463 119.950 0.106 0.000 2.547 719 F HA 0.514 4.963 4.527 -0.130 0.000 0.316 719 F C -2.402 173.437 175.800 0.064 0.000 1.121 719 F CA -2.757 55.291 58.000 0.080 0.000 0.911 719 F CB 1.812 40.871 39.000 0.099 0.000 1.179 719 F HN 0.388 nan 8.300 nan 0.000 0.443 720 P HA 0.126 nan 4.420 nan 0.000 0.271 720 P C 0.644 177.779 177.300 -0.276 0.000 1.226 720 P CA -0.050 62.834 63.100 -0.361 0.000 0.765 720 P CB 1.165 32.650 31.700 -0.358 0.000 0.835 721 R N 3.414 123.883 120.500 -0.052 0.000 2.139 721 R HA -0.174 4.085 4.340 -0.134 0.000 0.243 721 R C 2.135 178.453 176.300 0.029 0.000 1.145 721 R CA 2.365 58.491 56.100 0.043 0.000 0.976 721 R CB -1.426 28.898 30.300 0.040 0.000 0.866 721 R HN 0.626 nan 8.270 nan 0.000 0.449 722 K N -0.720 119.662 120.400 -0.030 0.000 2.365 722 K HA 0.117 4.357 4.320 -0.134 0.000 0.199 722 K C 1.342 177.948 176.600 0.011 0.000 1.045 722 K CA 1.429 57.709 56.287 -0.011 0.000 0.962 722 K CB -0.864 31.619 32.500 -0.029 0.000 0.759 722 K HN 0.567 nan 8.250 nan 0.000 0.469 723 N N 0.296 118.980 118.700 -0.027 0.000 2.322 723 N HA 0.220 4.879 4.740 -0.134 0.000 0.194 723 N C -0.606 175.136 175.510 0.387 0.000 1.126 723 N CA -0.036 53.080 53.050 0.109 0.000 0.845 723 N CB 0.077 38.516 38.487 -0.081 0.000 0.976 723 N HN 0.334 nan 8.380 nan 0.000 0.475 724 L N 0.577 122.006 121.223 0.344 0.000 2.322 724 L HA 0.518 4.777 4.340 -0.134 0.000 0.281 724 L C -1.012 175.982 176.870 0.207 0.000 1.014 724 L CA -0.750 54.311 54.840 0.368 0.000 0.815 724 L CB 1.819 44.118 42.059 0.400 0.000 1.247 724 L HN -0.278 nan 8.230 nan 0.000 0.421 725 V N 6.224 126.241 119.914 0.172 0.000 2.483 725 V HA 0.441 4.481 4.120 -0.134 0.000 0.297 725 V C -0.098 176.026 176.094 0.050 0.000 1.027 725 V CA -0.632 61.723 62.300 0.092 0.000 0.855 725 V CB 1.640 33.502 31.823 0.065 0.000 0.995 725 V HN 0.605 nan 8.190 nan 0.000 0.424 726 L N 4.026 125.270 121.223 0.034 0.000 2.375 726 L HA 0.807 5.067 4.340 -0.134 0.000 0.271 726 L C 0.999 177.867 176.870 -0.004 0.000 1.107 726 L CA 0.141 54.992 54.840 0.017 0.000 0.806 726 L CB 1.236 43.310 42.059 0.024 0.000 1.146 726 L HN 0.780 nan 8.230 nan 0.000 0.447 727 G N 1.461 110.253 108.800 -0.014 0.000 3.264 727 G HA2 0.340 4.220 3.960 -0.134 0.000 0.168 727 G HA3 0.340 4.220 3.960 -0.134 0.000 0.168 727 G C -0.911 173.984 174.900 -0.009 0.000 1.145 727 G CA -0.643 44.444 45.100 -0.022 0.000 0.855 727 G HN 0.619 nan 8.290 nan 0.000 0.629 728 K N -0.309 120.085 120.400 -0.009 0.000 2.230 728 K HA 0.342 4.582 4.320 -0.134 0.000 0.253 728 K C -0.648 175.962 176.600 0.016 0.000 1.008 728 K CA 0.069 56.359 56.287 0.005 0.000 0.910 728 K CB 0.310 32.815 32.500 0.008 0.000 0.994 728 K HN 0.183 nan 8.250 nan 0.000 0.495 729 T N 2.600 117.167 114.554 0.021 0.000 2.794 729 T HA 0.163 4.433 4.350 -0.134 0.000 0.296 729 T C 1.160 175.883 174.700 0.040 0.000 0.949 729 T CA -0.534 61.583 62.100 0.028 0.000 1.101 729 T CB 0.540 69.421 68.868 0.022 0.000 0.905 729 T HN 0.517 nan 8.240 nan 0.000 0.516 730 L N 2.113 123.367 121.223 0.052 0.000 2.202 730 L HA 0.390 4.650 4.340 -0.134 0.000 0.205 730 L C 1.402 178.301 176.870 0.049 0.000 1.083 730 L CA 0.233 55.112 54.840 0.066 0.000 0.790 730 L CB -0.074 42.044 42.059 0.098 0.000 0.942 730 L HN 0.786 nan 8.230 nan 0.000 0.452 731 G N -1.441 107.382 108.800 0.038 0.000 2.523 731 G HA2 0.440 4.319 3.960 -0.134 0.000 0.291 731 G HA3 0.440 4.319 3.960 -0.134 0.000 0.291 731 G C -1.814 173.096 174.900 0.016 0.000 1.450 731 G CA -0.359 44.757 45.100 0.026 0.000 0.790 731 G HN -0.220 nan 8.290 nan 0.000 0.496 736 G N -0.267 108.516 108.800 -0.028 0.000 3.176 736 G HA2 0.585 4.465 3.960 -0.134 0.000 0.272 736 G HA3 0.585 4.465 3.960 -0.134 0.000 0.272 736 G C -1.160 173.734 174.900 -0.010 0.000 1.349 736 G CA -0.445 44.644 45.100 -0.019 0.000 0.953 736 G HN 0.464 nan 8.290 nan 0.000 0.559 737 K N -0.915 119.483 120.400 -0.004 0.000 2.328 737 K HA 0.703 4.943 4.320 -0.134 0.000 0.246 737 K C -1.580 175.027 176.600 0.012 0.000 0.955 737 K CA -0.583 55.707 56.287 0.004 0.000 0.817 737 K CB 2.445 34.948 32.500 0.004 0.000 1.208 737 K HN 0.239 nan 8.250 nan 0.000 0.432 738 V N 3.582 123.509 119.914 0.021 0.000 2.577 738 V HA 0.358 4.397 4.120 -0.134 0.000 0.303 738 V C -0.639 175.480 176.094 0.041 0.000 1.042 738 V CA -0.920 61.401 62.300 0.035 0.000 0.872 738 V CB 1.589 33.439 31.823 0.045 0.000 0.998 738 V HN 0.619 nan 8.190 nan 0.000 0.423 739 V N 1.617 121.556 119.914 0.041 0.000 2.715 739 V HA 0.665 4.704 4.120 -0.134 0.000 0.310 739 V C -0.196 175.922 176.094 0.040 0.000 1.054 739 V CA -1.113 61.208 62.300 0.036 0.000 0.928 739 V CB 1.722 33.559 31.823 0.023 0.000 1.007 739 V HN 0.817 nan 8.190 nan 0.000 0.437 740 K N 1.942 122.356 120.400 0.023 0.000 2.326 740 K HA 0.691 4.930 4.320 -0.134 0.000 0.275 740 K C -0.127 176.437 176.600 -0.059 0.000 1.018 740 K CA 0.492 56.753 56.287 -0.043 0.000 0.962 740 K CB 0.979 33.419 32.500 -0.100 0.000 0.953 740 K HN 1.249 nan 8.250 nan 0.000 0.475 741 A N 2.007 124.774 122.820 -0.088 0.000 2.588 741 A HA 0.589 4.828 4.320 -0.134 0.000 0.290 741 A C -1.236 176.313 177.584 -0.057 0.000 1.136 741 A CA -0.645 51.366 52.037 -0.043 0.000 0.681 741 A CB 2.043 21.047 19.000 0.006 0.000 1.282 741 A HN 0.586 nan 8.150 nan 0.000 0.421 742 T N -0.664 113.898 114.554 0.013 0.000 2.933 742 T HA 0.697 4.967 4.350 -0.134 0.000 0.305 742 T C -1.198 173.634 174.700 0.219 0.000 1.092 742 T CA 0.352 62.497 62.100 0.075 0.000 1.008 742 T CB 1.283 70.165 68.868 0.023 0.000 1.102 742 T HN 2.022 nan 8.240 nan 0.000 0.469 743 A N 3.522 126.492 122.820 0.249 0.000 2.374 743 A HA 0.761 5.001 4.320 -0.134 0.000 0.305 743 A C -1.384 176.396 177.584 0.327 0.000 1.053 743 A CA -0.599 51.597 52.037 0.266 0.000 0.726 743 A CB 0.880 19.800 19.000 -0.133 0.000 1.229 743 A HN 0.772 nan 8.150 nan 0.000 0.431 744 F N 2.627 122.718 119.950 0.236 0.000 2.410 744 F HA 0.510 4.957 4.527 -0.135 0.000 0.349 744 F C 0.882 176.775 175.800 0.156 0.000 1.117 744 F CA 0.398 58.333 58.000 -0.110 0.000 1.104 744 F CB 0.453 39.267 39.000 -0.311 0.000 1.122 744 F HN 0.908 nan 8.300 nan 0.000 0.483 745 H N 3.848 122.535 119.070 -0.637 0.000 2.677 745 H HA -0.222 4.254 4.556 -0.133 0.000 0.321 745 H C -1.245 174.075 175.328 -0.013 0.000 1.171 745 H CA 0.221 56.004 56.048 -0.441 0.000 1.139 745 H CB -1.288 28.143 29.762 -0.551 0.000 1.515 745 H HN 0.611 nan 8.280 nan 0.000 0.423 746 L N 2.054 123.233 121.223 -0.073 0.000 2.283 746 L HA 0.245 4.504 4.340 -0.134 0.000 0.287 746 L C 0.393 177.147 176.870 -0.193 0.000 1.073 746 L CA 0.010 54.791 54.840 -0.099 0.000 0.822 746 L CB 0.291 42.149 42.059 -0.335 0.000 1.186 746 L HN 0.457 nan 8.230 nan 0.000 0.436 747 K N 5.084 125.398 120.400 -0.143 0.000 4.040 747 K HA -0.231 4.009 4.320 -0.134 0.000 0.279 747 K C 1.004 177.500 176.600 -0.173 0.000 0.890 747 K CA 0.647 56.850 56.287 -0.141 0.000 0.782 747 K CB -1.591 30.881 32.500 -0.048 0.000 1.613 747 K HN 1.212 nan 8.250 nan 0.000 0.440 748 G N 0.582 109.217 108.800 -0.275 0.000 2.180 748 G HA2 -0.380 3.500 3.960 -0.134 0.000 0.263 748 G HA3 -0.380 3.500 3.960 -0.134 0.000 0.263 748 G C -0.065 174.780 174.900 -0.091 0.000 0.989 748 G CA 0.822 45.824 45.100 -0.163 0.000 0.692 748 G HN 0.519 nan 8.290 nan 0.000 0.526 749 R N 0.485 120.910 120.500 -0.125 0.000 2.207 749 R HA 0.630 4.890 4.340 -0.134 0.000 0.334 749 R C 0.747 177.014 176.300 -0.056 0.000 1.013 749 R CA 0.155 56.204 56.100 -0.085 0.000 0.858 749 R CB 1.243 31.468 30.300 -0.124 0.000 1.094 749 R HN 0.434 nan 8.270 nan 0.000 0.457 750 A N 2.675 125.472 122.820 -0.038 0.000 2.407 750 A HA 0.567 4.806 4.320 -0.134 0.000 0.248 750 A C 0.984 178.470 177.584 -0.163 0.000 1.082 750 A CA 0.611 52.593 52.037 -0.090 0.000 0.785 750 A CB -0.034 18.919 19.000 -0.078 0.000 1.020 750 A HN 0.891 nan 8.150 nan 0.000 0.489 751 G N 0.020 108.617 108.800 -0.338 0.000 2.562 751 G HA2 -0.188 3.691 3.960 -0.134 0.000 0.250 751 G HA3 -0.188 3.691 3.960 -0.134 0.000 0.250 751 G C -0.316 174.433 174.900 -0.252 0.000 1.269 751 G CA 0.407 45.366 45.100 -0.235 0.000 0.919 751 G HN 1.089 nan 8.290 nan 0.000 0.574 752 Y N 0.657 121.027 120.300 0.117 0.000 2.352 752 Y HA 0.611 5.080 4.550 -0.135 0.000 0.326 752 Y C 0.977 176.882 175.900 0.009 0.000 1.166 752 Y CA 0.260 58.429 58.100 0.116 0.000 1.182 752 Y CB 2.261 40.804 38.460 0.139 0.000 1.216 752 Y HN 0.560 nan 8.280 nan 0.000 0.474 753 T N 1.637 116.269 114.554 0.130 0.000 2.879 753 T HA 0.236 4.506 4.350 -0.134 0.000 0.290 753 T C -0.474 174.214 174.700 -0.020 0.000 0.993 753 T CA -0.929 61.170 62.100 -0.003 0.000 0.975 753 T CB 1.037 69.817 68.868 -0.146 0.000 0.981 753 T HN 0.481 nan 8.240 nan 0.000 0.439 754 T N 3.525 118.053 114.554 -0.044 0.000 2.888 754 T HA 0.474 4.743 4.350 -0.134 0.000 0.301 754 T C 0.440 175.087 174.700 -0.088 0.000 1.001 754 T CA -0.335 61.689 62.100 -0.126 0.000 1.147 754 T CB 0.098 68.835 68.868 -0.218 0.000 0.931 754 T HN 0.624 nan 8.240 nan 0.000 0.541 755 V N -0.045 119.814 119.914 -0.091 0.000 3.159 755 V HA 1.002 5.042 4.120 -0.134 0.000 0.308 755 V C -0.503 175.630 176.094 0.065 0.000 1.190 755 V CA -1.615 60.718 62.300 0.055 0.000 1.037 755 V CB 1.672 33.512 31.823 0.029 0.000 1.060 755 V HN 0.967 nan 8.190 nan 0.000 0.437 756 A N 1.014 123.944 122.820 0.184 0.000 2.306 756 A HA 0.917 5.156 4.320 -0.134 0.000 0.330 756 A C -0.673 176.970 177.584 0.100 0.000 1.146 756 A CA -0.758 51.369 52.037 0.150 0.000 0.827 756 A CB 1.670 20.791 19.000 0.202 0.000 1.178 756 A HN 1.517 nan 8.150 nan 0.000 0.490 757 V N 3.294 123.249 119.914 0.068 0.000 2.443 757 V HA 0.272 4.312 4.120 -0.134 0.000 0.293 757 V C -0.477 175.637 176.094 0.033 0.000 1.021 757 V CA -0.831 61.497 62.300 0.045 0.000 0.848 757 V CB 1.615 33.461 31.823 0.038 0.000 0.998 757 V HN 0.866 nan 8.190 nan 0.000 0.424 758 K N 6.887 127.299 120.400 0.020 0.000 2.234 758 K HA 0.718 4.958 4.320 -0.134 0.000 0.282 758 K C -0.367 176.226 176.600 -0.012 0.000 1.039 758 K CA -0.153 56.138 56.287 0.006 0.000 0.928 758 K CB 1.639 34.139 32.500 0.001 0.000 1.039 758 K HN 0.837 nan 8.250 nan 0.000 0.470 759 M N 0.380 119.975 119.600 -0.009 0.000 2.716 759 M HA 0.452 4.851 4.480 -0.134 0.000 0.278 759 M C -1.042 175.249 176.300 -0.016 0.000 1.281 759 M CA -1.130 54.161 55.300 -0.015 0.000 0.814 759 M CB 1.021 33.619 32.600 -0.003 0.000 1.719 759 M HN 0.230 nan 8.290 nan 0.000 0.457 760 L N 2.191 123.404 121.223 -0.017 0.000 2.426 760 L HA 0.329 4.589 4.340 -0.134 0.000 0.271 760 L C 0.423 177.288 176.870 -0.008 0.000 1.169 760 L CA -0.197 54.634 54.840 -0.016 0.000 0.836 760 L CB 0.670 42.720 42.059 -0.015 0.000 1.112 760 L HN 0.709 nan 8.230 nan 0.000 0.465 761 K N 1.018 121.413 120.400 -0.009 0.000 2.143 761 K HA 0.056 4.295 4.320 -0.134 0.000 0.239 761 K C -0.084 176.514 176.600 -0.003 0.000 1.048 761 K CA -0.492 55.792 56.287 -0.005 0.000 0.867 761 K CB 0.328 32.824 32.500 -0.007 0.000 1.088 761 K HN 0.385 nan 8.250 nan 0.000 0.510 762 E N 1.995 122.195 120.200 -0.001 0.000 2.417 762 E HA -0.035 4.235 4.350 -0.134 0.000 0.261 762 E C -0.469 176.130 176.600 -0.002 0.000 1.000 762 E CA -0.079 56.321 56.400 -0.000 0.000 0.919 762 E CB -0.120 29.581 29.700 0.001 0.000 0.955 762 E HN 0.655 nan 8.360 nan 0.000 0.455 763 N N -0.733 117.967 118.700 -0.001 0.000 2.862 763 N HA -0.147 4.512 4.740 -0.134 0.000 0.246 763 N C -0.421 175.087 175.510 -0.004 0.000 1.111 763 N CA 0.742 53.791 53.050 -0.002 0.000 0.688 763 N CB -1.770 36.716 38.487 -0.002 0.000 1.018 763 N HN 0.745 nan 8.380 nan 0.000 0.556 764 A N 0.263 123.080 122.820 -0.005 0.000 2.520 764 A HA 0.445 4.685 4.320 -0.134 0.000 0.245 764 A C 1.126 178.704 177.584 -0.008 0.000 1.072 764 A CA 0.518 52.549 52.037 -0.009 0.000 0.761 764 A CB 0.265 19.259 19.000 -0.010 0.000 1.004 764 A HN 0.612 nan 8.150 nan 0.000 0.499 765 S N 2.650 118.343 115.700 -0.012 0.000 2.645 765 S HA 0.452 4.841 4.470 -0.134 0.000 0.266 765 S C -1.838 172.755 174.600 -0.013 0.000 1.258 765 S CA -0.853 57.340 58.200 -0.011 0.000 0.990 765 S CB 0.428 63.620 63.200 -0.013 0.000 0.967 765 S HN 0.432 nan 8.310 nan 0.000 0.556 766 P HA -0.041 nan 4.420 nan 0.000 0.218 766 P C 1.659 178.947 177.300 -0.020 0.000 1.148 766 P CA 1.114 64.207 63.100 -0.012 0.000 0.822 766 P CB -0.137 31.559 31.700 -0.008 0.000 0.784 767 S N -0.807 114.880 115.700 -0.022 0.000 2.368 767 S HA -0.192 4.197 4.470 -0.134 0.000 0.225 767 S C 1.797 176.375 174.600 -0.036 0.000 1.030 767 S CA 1.388 59.570 58.200 -0.029 0.000 0.999 767 S CB -0.567 62.616 63.200 -0.029 0.000 0.844 767 S HN 0.221 nan 8.310 nan 0.000 0.459 768 E N 0.146 120.326 120.200 -0.032 0.000 2.076 768 E HA -0.058 4.212 4.350 -0.134 0.000 0.190 768 E C 2.013 178.589 176.600 -0.039 0.000 0.979 768 E CA 0.820 57.198 56.400 -0.036 0.000 0.807 768 E CB -0.208 29.474 29.700 -0.029 0.000 0.761 768 E HN 0.309 nan 8.360 nan 0.000 0.454 769 L N 1.710 122.913 121.223 -0.035 0.000 2.012 769 L HA -0.202 4.058 4.340 -0.134 0.000 0.210 769 L C 2.299 179.136 176.870 -0.055 0.000 1.073 769 L CA 1.835 56.651 54.840 -0.040 0.000 0.748 769 L CB -0.445 41.598 42.059 -0.026 0.000 0.891 769 L HN -0.025 nan 8.230 nan 0.000 0.431 770 R N -0.499 119.973 120.500 -0.047 0.000 2.091 770 R HA -0.192 4.067 4.340 -0.134 0.000 0.238 770 R C 1.821 178.085 176.300 -0.061 0.000 1.136 770 R CA 2.071 58.139 56.100 -0.053 0.000 0.959 770 R CB -0.469 29.806 30.300 -0.041 0.000 0.856 770 R HN 0.457 nan 8.270 nan 0.000 0.437 771 D N 0.702 121.068 120.400 -0.058 0.000 2.144 771 D HA -0.155 4.404 4.640 -0.134 0.000 0.200 771 D C 1.820 178.088 176.300 -0.053 0.000 0.978 771 D CA 0.618 54.583 54.000 -0.059 0.000 0.833 771 D CB -0.261 40.502 40.800 -0.061 0.000 0.961 771 D HN 0.140 nan 8.370 nan 0.000 0.470 772 L N 0.540 121.727 121.223 -0.059 0.000 2.012 772 L HA -0.107 4.152 4.340 -0.134 0.000 0.210 772 L C 2.114 178.936 176.870 -0.080 0.000 1.073 772 L CA 1.435 56.234 54.840 -0.067 0.000 0.748 772 L CB -0.613 41.396 42.059 -0.082 0.000 0.891 772 L HN 0.043 nan 8.230 nan 0.000 0.431 773 L N -1.643 119.512 121.223 -0.114 0.000 2.093 773 L HA -0.177 4.082 4.340 -0.134 0.000 0.208 773 L C 2.668 179.491 176.870 -0.079 0.000 1.085 773 L CA 1.397 56.145 54.840 -0.153 0.000 0.755 773 L CB -0.689 41.248 42.059 -0.204 0.000 0.904 773 L HN 0.349 nan 8.230 nan 0.000 0.435 774 S N -0.198 115.462 115.700 -0.067 0.000 2.368 774 S HA -0.243 4.147 4.470 -0.134 0.000 0.224 774 S C 1.926 176.503 174.600 -0.039 0.000 1.029 774 S CA 1.615 59.779 58.200 -0.059 0.000 0.988 774 S CB -0.059 63.108 63.200 -0.056 0.000 0.838 774 S HN 0.491 nan 8.310 nan 0.000 0.462 775 E N -0.023 120.173 120.200 -0.006 0.000 2.049 775 E HA -0.213 4.056 4.350 -0.134 0.000 0.198 775 E C 1.818 178.430 176.600 0.021 0.000 1.007 775 E CA 1.690 58.111 56.400 0.036 0.000 0.809 775 E CB -0.584 29.145 29.700 0.048 0.000 0.749 775 E HN 0.523 nan 8.360 nan 0.000 0.450 776 F N 2.321 122.165 119.950 -0.178 0.000 2.063 776 F HA -0.315 4.128 4.527 -0.140 0.000 0.298 776 F C 2.091 177.722 175.800 -0.282 0.000 1.105 776 F CA 2.205 60.060 58.000 -0.242 0.000 1.215 776 F CB -0.935 37.912 39.000 -0.256 0.000 0.972 776 F HN 0.173 nan 8.300 nan 0.000 0.483 777 N N 0.227 118.749 118.700 -0.297 0.000 2.120 777 N HA -0.149 4.511 4.740 -0.134 0.000 0.188 777 N C 1.917 177.242 175.510 -0.307 0.000 1.024 777 N CA 1.715 54.540 53.050 -0.375 0.000 0.852 777 N CB -0.092 38.263 38.487 -0.219 0.000 1.003 777 N HN 0.269 nan 8.380 nan 0.000 0.424 778 V N 1.796 121.577 119.914 -0.222 0.000 2.358 778 V HA -0.166 3.874 4.120 -0.134 0.000 0.246 778 V C 2.447 178.327 176.094 -0.356 0.000 1.047 778 V CA 1.046 63.208 62.300 -0.230 0.000 1.035 778 V CB -0.377 31.362 31.823 -0.140 0.000 0.658 778 V HN 0.294 nan 8.190 nan 0.000 0.452 779 L N -0.453 120.535 121.223 -0.391 0.000 2.201 779 L HA -0.164 4.096 4.340 -0.134 0.000 0.212 779 L C 2.493 179.078 176.870 -0.475 0.000 1.105 779 L CA 1.397 55.974 54.840 -0.437 0.000 0.775 779 L CB -0.590 41.275 42.059 -0.325 0.000 0.913 779 L HN 0.320 nan 8.230 nan 0.000 0.440 780 K N -0.049 119.988 120.400 -0.605 0.000 2.147 780 K HA -0.182 4.058 4.320 -0.134 0.000 0.205 780 K C 1.851 178.338 176.600 -0.189 0.000 1.049 780 K CA 1.158 57.059 56.287 -0.644 0.000 0.936 780 K CB -0.066 32.001 32.500 -0.721 0.000 0.722 780 K HN 0.444 nan 8.250 nan 0.000 0.446 781 Q N 0.025 119.717 119.800 -0.180 0.000 2.392 781 Q HA 0.100 4.360 4.340 -0.134 0.000 0.203 781 Q C -0.188 175.801 176.000 -0.019 0.000 0.917 781 Q CA 0.008 55.768 55.803 -0.071 0.000 0.939 781 Q CB 0.941 29.620 28.738 -0.098 0.000 1.063 781 Q HN -0.042 nan 8.270 nan 0.000 0.516 782 V N 1.697 121.579 119.914 -0.053 0.000 2.513 782 V HA 0.379 4.419 4.120 -0.134 0.000 0.299 782 V C -0.829 175.297 176.094 0.054 0.000 1.035 782 V CA -0.661 61.655 62.300 0.027 0.000 0.889 782 V CB 1.855 33.585 31.823 -0.155 0.000 0.988 782 V HN 0.237 nan 8.190 nan 0.000 0.440 783 N N 3.792 122.574 118.700 0.137 0.000 2.699 783 N HA 0.315 4.975 4.740 -0.134 0.000 0.271 783 N C -1.550 173.806 175.510 -0.256 0.000 1.216 783 N CA -0.444 52.592 53.050 -0.024 0.000 0.844 783 N CB 1.160 39.663 38.487 0.026 0.000 1.462 783 N HN 0.820 nan 8.380 nan 0.000 0.555 784 H N 2.149 120.990 119.070 -0.381 0.000 3.085 784 H HA 0.219 4.696 4.556 -0.131 0.000 0.356 784 H C -2.166 172.991 175.328 -0.286 0.000 1.178 784 H CA -0.954 54.801 56.048 -0.489 0.000 1.214 784 H CB 2.789 32.097 29.762 -0.757 0.000 1.881 784 H HN 0.124 nan 8.280 nan 0.000 0.538 785 P HA -0.099 nan 4.420 nan 0.000 0.221 785 P C 0.482 177.466 177.300 -0.526 0.000 1.145 785 P CA 1.269 64.058 63.100 -0.519 0.000 0.795 785 P CB 0.252 31.582 31.700 -0.616 0.000 0.775 786 H N -1.403 117.756 119.070 0.149 0.000 2.469 786 H HA 0.357 4.827 4.556 -0.144 0.000 0.286 786 H C -0.101 175.305 175.328 0.130 0.000 1.106 786 H CA -0.214 55.933 56.048 0.165 0.000 1.055 786 H CB 0.747 30.607 29.762 0.164 0.000 1.618 786 H HN -0.038 nan 8.280 nan 0.000 0.559 787 V N 1.719 121.728 119.914 0.158 0.000 2.588 787 V HA 0.138 4.177 4.120 -0.134 0.000 0.304 787 V C 0.297 176.425 176.094 0.056 0.000 1.042 787 V CA -0.985 61.398 62.300 0.139 0.000 0.877 787 V CB 2.749 34.652 31.823 0.134 0.000 0.996 787 V HN 0.095 nan 8.190 nan 0.000 0.425 788 I N 4.303 124.931 120.570 0.097 0.000 2.775 788 I HA 0.058 4.147 4.170 -0.134 0.000 0.290 788 I C 0.578 176.650 176.117 -0.074 0.000 1.203 788 I CA 0.811 62.125 61.300 0.023 0.000 1.433 788 I CB 0.218 38.263 38.000 0.075 0.000 1.354 788 I HN 0.578 nan 8.210 nan 0.000 0.579 789 K N 6.618 126.926 120.400 -0.154 0.000 2.156 789 K HA 0.403 4.642 4.320 -0.134 0.000 0.271 789 K C -1.137 175.222 176.600 -0.402 0.000 0.995 789 K CA -0.884 55.240 56.287 -0.272 0.000 0.890 789 K CB 1.121 33.419 32.500 -0.337 0.000 1.073 789 K HN 0.530 nan 8.250 nan 0.000 0.454 790 L N 4.221 125.258 121.223 -0.309 0.000 2.289 790 L HA 0.244 4.504 4.340 -0.134 0.000 0.285 790 L C -0.502 176.306 176.870 -0.105 0.000 1.049 790 L CA 0.239 54.938 54.840 -0.236 0.000 0.804 790 L CB 0.807 42.726 42.059 -0.233 0.000 1.195 790 L HN 0.733 nan 8.230 nan 0.000 0.428 791 Y N 3.818 124.231 120.300 0.188 0.000 2.524 791 Y HA 0.589 5.062 4.550 -0.129 0.000 0.270 791 Y C 1.336 177.429 175.900 0.320 0.000 1.094 791 Y CA 0.169 58.393 58.100 0.208 0.000 1.276 791 Y CB 0.625 39.086 38.460 0.002 0.000 1.130 791 Y HN 0.747 nan 8.280 nan 0.000 0.536 792 G N -0.514 108.562 108.800 0.461 0.000 2.321 792 G HA2 0.579 4.458 3.960 -0.134 0.000 0.296 792 G HA3 0.579 4.458 3.960 -0.134 0.000 0.296 792 G C -2.046 173.027 174.900 0.288 0.000 1.287 792 G CA -0.268 45.111 45.100 0.466 0.000 0.846 792 G HN 0.238 nan 8.290 nan 0.000 0.508 793 A N -1.606 121.374 122.820 0.268 0.000 2.574 793 A HA 0.681 4.920 4.320 -0.134 0.000 0.297 793 A C -0.955 176.720 177.584 0.153 0.000 1.062 793 A CA -0.303 51.765 52.037 0.052 0.000 0.686 793 A CB 1.204 20.036 19.000 -0.280 0.000 1.285 793 A HN 1.648 nan 8.150 nan 0.000 0.403 794 C N 1.931 121.291 119.300 0.100 0.000 2.298 794 C HA 0.672 5.052 4.460 -0.134 0.000 0.323 794 C C 1.301 176.333 174.990 0.069 0.000 1.284 794 C CA 0.171 59.259 59.018 0.118 0.000 1.577 794 C CB 0.400 28.220 27.740 0.134 0.000 2.249 794 C HN 0.998 nan 8.230 nan 0.000 0.497 795 S N 0.004 115.743 115.700 0.066 0.000 2.787 795 S HA 0.142 4.532 4.470 -0.134 0.000 0.255 795 S C 1.057 175.668 174.600 0.019 0.000 1.051 795 S CA 0.533 58.773 58.200 0.067 0.000 1.124 795 S CB 0.018 63.266 63.200 0.080 0.000 1.104 795 S HN 0.841 nan 8.310 nan 0.000 0.623 796 Q N 1.228 121.034 119.800 0.010 0.000 2.226 796 Q HA 0.363 4.622 4.340 -0.134 0.000 0.199 796 Q C 1.188 177.189 176.000 0.001 0.000 0.945 796 Q CA 1.283 57.080 55.803 -0.009 0.000 0.861 796 Q CB -1.019 27.712 28.738 -0.011 0.000 0.953 796 Q HN 0.928 nan 8.270 nan 0.000 0.490 797 D N -1.600 118.807 120.400 0.011 0.000 2.997 797 D HA 0.531 5.091 4.640 -0.134 0.000 0.362 797 D C 0.302 176.612 176.300 0.017 0.000 1.298 797 D CA 0.565 54.572 54.000 0.011 0.000 0.756 797 D CB 0.098 40.901 40.800 0.005 0.000 1.216 797 D HN 1.076 nan 8.370 nan 0.000 0.496 798 G N 0.351 109.165 108.800 0.024 0.000 2.327 798 G HA2 0.558 4.438 3.960 -0.134 0.000 0.291 798 G HA3 0.558 4.438 3.960 -0.134 0.000 0.291 798 G C -2.854 172.065 174.900 0.032 0.000 1.290 798 G CA -0.299 44.817 45.100 0.026 0.000 0.857 798 G HN 0.293 nan 8.290 nan 0.000 0.520 799 P HA 0.446 nan 4.420 nan 0.000 0.272 799 P C -0.237 177.081 177.300 0.030 0.000 1.230 799 P CA -0.562 62.554 63.100 0.027 0.000 0.788 799 P CB 0.805 32.516 31.700 0.018 0.000 0.949 800 L N 2.357 123.596 121.223 0.028 0.000 2.462 800 L HA 0.174 4.433 4.340 -0.134 0.000 0.272 800 L C -0.726 176.127 176.870 -0.028 0.000 1.166 800 L CA 0.561 55.409 54.840 0.013 0.000 0.880 800 L CB -0.631 41.429 42.059 0.001 0.000 1.142 800 L HN 0.188 nan 8.230 nan 0.000 0.473 801 L N 6.707 127.908 121.223 -0.037 0.000 2.381 801 L HA 0.462 4.721 4.340 -0.134 0.000 0.274 801 L C -0.923 175.895 176.870 -0.086 0.000 0.988 801 L CA -0.629 54.191 54.840 -0.034 0.000 0.824 801 L CB 1.713 43.786 42.059 0.022 0.000 1.263 801 L HN 0.511 nan 8.230 nan 0.000 0.410 802 L N 4.799 125.965 121.223 -0.095 0.000 2.265 802 L HA 0.514 4.773 4.340 -0.134 0.000 0.289 802 L C -0.285 176.578 176.870 -0.011 0.000 1.033 802 L CA -0.471 54.305 54.840 -0.107 0.000 0.814 802 L CB 1.597 43.584 42.059 -0.121 0.000 1.203 802 L HN 0.500 nan 8.230 nan 0.000 0.423 803 I N 4.959 125.544 120.570 0.025 0.000 2.312 803 I HA 0.305 4.395 4.170 -0.134 0.000 0.291 803 I C 0.151 176.353 176.117 0.141 0.000 1.031 803 I CA -0.471 60.871 61.300 0.070 0.000 1.293 803 I CB 1.104 39.105 38.000 0.001 0.000 1.403 803 I HN 0.371 nan 8.210 nan 0.000 0.484 804 V N 1.781 121.785 119.914 0.149 0.000 3.141 804 V HA 0.488 4.527 4.120 -0.134 0.000 0.312 804 V C -0.136 176.084 176.094 0.210 0.000 1.157 804 V CA -1.118 61.229 62.300 0.077 0.000 1.041 804 V CB 1.733 33.571 31.823 0.025 0.000 1.071 804 V HN 0.722 nan 8.190 nan 0.000 0.441 805 E N 0.891 121.128 120.200 0.062 0.000 2.558 805 E HA 0.004 4.273 4.350 -0.134 0.000 0.255 805 E C -1.317 175.413 176.600 0.217 0.000 0.968 805 E CA -0.014 56.510 56.400 0.205 0.000 0.939 805 E CB 0.256 29.968 29.700 0.021 0.000 0.921 805 E HN 0.712 nan 8.360 nan 0.000 0.477 806 Y N 3.429 123.799 120.300 0.117 0.000 2.335 806 Y HA 0.354 4.827 4.550 -0.128 0.000 0.331 806 Y C -0.574 175.339 175.900 0.022 0.000 1.094 806 Y CA -0.798 57.333 58.100 0.052 0.000 1.253 806 Y CB 0.911 39.392 38.460 0.036 0.000 1.203 806 Y HN 0.457 nan 8.280 nan 0.000 0.508 807 A N 7.789 130.319 122.820 -0.484 0.000 2.293 807 A HA 0.292 4.531 4.320 -0.134 0.000 0.312 807 A C 0.986 178.110 177.584 -0.766 0.000 1.309 807 A CA -0.592 51.171 52.037 -0.457 0.000 0.839 807 A CB 0.282 19.153 19.000 -0.215 0.000 1.155 807 A HN 0.971 nan 8.150 nan 0.000 0.501 808 K N 1.729 121.638 120.400 -0.817 0.000 2.211 808 K HA -0.169 4.070 4.320 -0.134 0.000 0.204 808 K C 0.064 176.272 176.600 -0.653 0.000 1.047 808 K CA 1.908 57.677 56.287 -0.864 0.000 0.935 808 K CB -0.283 31.838 32.500 -0.631 0.000 0.728 808 K HN 0.733 nan 8.250 nan 0.000 0.452 809 Y N 1.018 121.203 120.300 -0.192 0.000 2.466 809 Y HA 0.187 4.652 4.550 -0.141 0.000 0.272 809 Y C 1.438 177.322 175.900 -0.027 0.000 1.169 809 Y CA 0.089 58.159 58.100 -0.049 0.000 1.285 809 Y CB 0.489 38.909 38.460 -0.067 0.000 1.078 809 Y HN 0.426 nan 8.280 nan 0.000 0.523 810 G N 0.649 109.435 108.800 -0.023 0.000 2.562 810 G HA2 -0.310 3.569 3.960 -0.134 0.000 0.250 810 G HA3 -0.310 3.569 3.960 -0.134 0.000 0.250 810 G C 0.016 174.920 174.900 0.006 0.000 1.269 810 G CA -0.253 44.849 45.100 0.003 0.000 0.919 810 G HN 0.560 nan 8.290 nan 0.000 0.574 811 S N -0.336 115.385 115.700 0.035 0.000 2.580 811 S HA 0.463 4.853 4.470 -0.134 0.000 0.274 811 S C 1.475 176.104 174.600 0.048 0.000 1.329 811 S CA 0.331 58.545 58.200 0.023 0.000 1.036 811 S CB 1.662 64.881 63.200 0.032 0.000 0.919 811 S HN 1.883 nan 8.310 nan 0.000 0.515 812 L N 2.112 123.337 121.223 0.004 0.000 2.042 812 L HA -0.033 4.227 4.340 -0.134 0.000 0.210 812 L C 2.710 179.657 176.870 0.128 0.000 1.076 812 L CA 1.895 56.746 54.840 0.018 0.000 0.749 812 L CB -1.001 41.038 42.059 -0.033 0.000 0.893 812 L HN 0.962 nan 8.230 nan 0.000 0.432 813 R N -0.671 119.894 120.500 0.107 0.000 2.096 813 R HA -0.175 4.085 4.340 -0.134 0.000 0.240 813 R C 2.151 178.529 176.300 0.130 0.000 1.139 813 R CA 1.699 57.875 56.100 0.127 0.000 0.952 813 R CB -0.883 29.487 30.300 0.115 0.000 0.854 813 R HN 0.552 nan 8.270 nan 0.000 0.436 814 G N -0.279 108.598 108.800 0.128 0.000 2.408 814 G HA2 -0.288 3.592 3.960 -0.134 0.000 0.217 814 G HA3 -0.288 3.592 3.960 -0.134 0.000 0.217 814 G C 1.251 176.239 174.900 0.147 0.000 1.150 814 G CA 0.498 45.670 45.100 0.121 0.000 0.776 814 G HN 0.417 nan 8.290 nan 0.000 0.542 815 F N 0.964 120.925 119.950 0.019 0.000 2.163 815 F HA 0.169 4.618 4.527 -0.130 0.000 0.297 815 F C 2.427 178.233 175.800 0.010 0.000 1.094 815 F CA 0.823 58.825 58.000 0.004 0.000 1.290 815 F CB -0.086 38.888 39.000 -0.043 0.000 1.017 815 F HN 0.016 nan 8.300 nan 0.000 0.483 816 L N 0.092 121.420 121.223 0.174 0.000 2.017 816 L HA -0.226 4.033 4.340 -0.134 0.000 0.208 816 L C 2.610 179.474 176.870 -0.011 0.000 1.073 816 L CA 1.585 56.473 54.840 0.080 0.000 0.745 816 L CB -0.721 41.422 42.059 0.140 0.000 0.894 816 L HN 0.036 nan 8.230 nan 0.000 0.432 817 R N 0.102 120.615 120.500 0.021 0.000 2.127 817 R HA -0.177 4.082 4.340 -0.134 0.000 0.238 817 R C 1.807 178.086 176.300 -0.035 0.000 1.134 817 R CA 1.179 57.283 56.100 0.007 0.000 0.975 817 R CB -0.213 30.110 30.300 0.038 0.000 0.865 817 R HN 0.415 nan 8.270 nan 0.000 0.447 818 E N 0.386 120.541 120.200 -0.075 0.000 2.512 818 E HA -0.039 4.230 4.350 -0.134 0.000 0.195 818 E C 0.157 176.663 176.600 -0.157 0.000 1.083 818 E CA 0.247 56.583 56.400 -0.107 0.000 0.873 818 E CB 0.331 29.949 29.700 -0.135 0.000 0.897 818 E HN 0.276 nan 8.360 nan 0.000 0.514 819 S N -1.632 113.971 115.700 -0.162 0.000 2.841 819 S HA 0.856 5.245 4.470 -0.134 0.000 0.318 819 S C 0.095 174.638 174.600 -0.095 0.000 1.127 819 S CA -0.859 57.243 58.200 -0.162 0.000 0.883 819 S CB 1.668 64.716 63.200 -0.252 0.000 1.271 819 S HN 0.110 nan 8.310 nan 0.000 0.567 846 L N 2.260 123.459 121.223 -0.041 0.000 2.408 846 L HA 0.745 5.004 4.340 -0.134 0.000 0.268 846 L C 0.712 177.545 176.870 -0.061 0.000 0.986 846 L CA -0.779 54.039 54.840 -0.036 0.000 0.820 846 L CB 2.537 44.597 42.059 0.001 0.000 1.303 846 L HN 0.876 nan 8.230 nan 0.000 0.411 847 T N -1.764 112.740 114.554 -0.083 0.000 2.874 847 T HA 0.441 4.711 4.350 -0.134 0.000 0.281 847 T C 1.298 175.929 174.700 -0.115 0.000 0.994 847 T CA 0.051 62.098 62.100 -0.089 0.000 1.015 847 T CB 1.491 70.308 68.868 -0.084 0.000 1.028 847 T HN 0.570 nan 8.240 nan 0.000 0.523 848 M N 1.258 120.801 119.600 -0.096 0.000 2.202 848 M HA 0.159 4.559 4.480 -0.134 0.000 0.262 848 M C 2.609 178.833 176.300 -0.126 0.000 1.063 848 M CA 2.685 57.926 55.300 -0.099 0.000 1.097 848 M CB -2.186 30.370 32.600 -0.073 0.000 1.382 848 M HN 1.032 nan 8.290 nan 0.000 0.413 849 G N 0.172 108.895 108.800 -0.129 0.000 2.408 849 G HA2 -0.206 3.673 3.960 -0.134 0.000 0.217 849 G HA3 -0.206 3.673 3.960 -0.134 0.000 0.217 849 G C 1.332 176.097 174.900 -0.225 0.000 1.150 849 G CA 1.053 46.067 45.100 -0.143 0.000 0.776 849 G HN 0.679 nan 8.290 nan 0.000 0.542 850 D N 0.700 120.923 120.400 -0.295 0.000 2.097 850 D HA -0.073 4.487 4.640 -0.134 0.000 0.195 850 D C 2.665 178.377 176.300 -0.981 0.000 0.989 850 D CA 0.658 54.309 54.000 -0.581 0.000 0.827 850 D CB -0.135 40.384 40.800 -0.470 0.000 0.966 850 D HN 0.304 nan 8.370 nan 0.000 0.456 851 L N 0.504 121.395 121.223 -0.553 0.000 2.141 851 L HA -0.088 4.172 4.340 -0.134 0.000 0.209 851 L C 2.555 179.332 176.870 -0.156 0.000 1.094 851 L CA 0.563 55.203 54.840 -0.333 0.000 0.763 851 L CB -0.316 41.677 42.059 -0.110 0.000 0.908 851 L HN -0.021 nan 8.230 nan 0.000 0.437 852 I N -0.757 119.731 120.570 -0.136 0.000 2.353 852 I HA -0.253 3.836 4.170 -0.134 0.000 0.248 852 I C 2.857 179.005 176.117 0.052 0.000 1.119 852 I CA 1.138 62.429 61.300 -0.014 0.000 1.417 852 I CB -0.220 37.763 38.000 -0.029 0.000 1.078 852 I HN 0.183 nan 8.210 nan 0.000 0.421 853 S N 0.740 116.403 115.700 -0.062 0.000 2.368 853 S HA -0.160 4.230 4.470 -0.134 0.000 0.225 853 S C 2.110 176.890 174.600 0.299 0.000 1.030 853 S CA 1.379 59.614 58.200 0.060 0.000 0.999 853 S CB -0.443 62.728 63.200 -0.049 0.000 0.844 853 S HN 0.389 nan 8.310 nan 0.000 0.459 854 F N 1.576 121.602 119.950 0.126 0.000 2.069 854 F HA -0.149 4.303 4.527 -0.124 0.000 0.298 854 F C 2.896 178.781 175.800 0.143 0.000 1.113 854 F CA 0.621 58.686 58.000 0.108 0.000 1.214 854 F CB -0.620 38.424 39.000 0.074 0.000 0.978 854 F HN 0.341 nan 8.300 nan 0.000 0.474 855 A N -0.472 122.564 122.820 0.360 0.000 1.933 855 A HA -0.266 3.974 4.320 -0.134 0.000 0.218 855 A C 1.832 179.684 177.584 0.448 0.000 1.175 855 A CA 1.482 53.733 52.037 0.357 0.000 0.628 855 A CB -1.435 17.728 19.000 0.271 0.000 0.814 855 A HN 0.678 nan 8.150 nan 0.000 0.444 856 W N 0.588 121.992 121.300 0.173 0.000 2.358 856 W HA -0.195 4.390 4.660 -0.126 0.000 0.303 856 W C 2.321 178.843 176.519 0.005 0.000 1.208 856 W CA 2.028 59.429 57.345 0.094 0.000 1.274 856 W CB -0.240 29.247 29.460 0.045 0.000 1.138 856 W HN 0.439 nan 8.180 nan 0.000 0.515 857 Q N 0.124 120.018 119.800 0.156 0.000 2.061 857 Q HA -0.245 4.014 4.340 -0.134 0.000 0.204 857 Q C 2.172 177.955 176.000 -0.361 0.000 0.984 857 Q CA 2.503 58.090 55.803 -0.359 0.000 0.846 857 Q CB -0.565 28.022 28.738 -0.253 0.000 0.902 857 Q HN 0.412 nan 8.270 nan 0.000 0.421 858 I N -0.086 120.453 120.570 -0.052 0.000 2.179 858 I HA -0.298 3.791 4.170 -0.134 0.000 0.242 858 I C 2.568 178.601 176.117 -0.139 0.000 1.088 858 I CA 0.901 62.214 61.300 0.022 0.000 1.357 858 I CB -0.385 37.767 38.000 0.253 0.000 1.051 858 I HN 0.128 nan 8.210 nan 0.000 0.409 859 S N 0.027 115.627 115.700 -0.168 0.000 2.374 859 S HA -0.239 4.151 4.470 -0.134 0.000 0.227 859 S C 2.094 176.375 174.600 -0.532 0.000 1.037 859 S CA 1.461 59.371 58.200 -0.483 0.000 1.024 859 S CB -0.152 62.819 63.200 -0.381 0.000 0.861 859 S HN 0.386 nan 8.310 nan 0.000 0.456 860 Q N 0.083 119.525 119.800 -0.597 0.000 2.084 860 Q HA -0.055 4.204 4.340 -0.134 0.000 0.202 860 Q C 2.379 178.108 176.000 -0.450 0.000 0.978 860 Q CA 1.574 57.071 55.803 -0.511 0.000 0.844 860 Q CB -1.156 27.223 28.738 -0.598 0.000 0.898 860 Q HN 0.650 nan 8.270 nan 0.000 0.426 861 G N 0.558 109.094 108.800 -0.439 0.000 2.418 861 G HA2 -0.216 3.663 3.960 -0.134 0.000 0.217 861 G HA3 -0.216 3.663 3.960 -0.134 0.000 0.217 861 G C 1.421 176.071 174.900 -0.417 0.000 1.158 861 G CA 0.679 45.470 45.100 -0.514 0.000 0.771 861 G HN 0.171 nan 8.290 nan 0.000 0.545 862 M N 0.432 119.695 119.600 -0.562 0.000 2.159 862 M HA -0.063 4.337 4.480 -0.134 0.000 0.263 862 M C 2.438 178.344 176.300 -0.657 0.000 1.063 862 M CA 1.237 56.039 55.300 -0.831 0.000 1.110 862 M CB -1.178 30.346 32.600 -1.793 0.000 1.374 862 M HN 0.492 nan 8.290 nan 0.000 0.411 863 Q N -0.486 119.024 119.800 -0.483 0.000 2.084 863 Q HA -0.232 4.028 4.340 -0.134 0.000 0.202 863 Q C 2.157 178.093 176.000 -0.106 0.000 0.978 863 Q CA 1.634 57.330 55.803 -0.178 0.000 0.844 863 Q CB -0.360 28.317 28.738 -0.101 0.000 0.898 863 Q HN 0.561 nan 8.270 nan 0.000 0.426 864 Y N 0.601 120.734 120.300 -0.278 0.000 2.200 864 Y HA -0.165 4.297 4.550 -0.146 0.000 0.290 864 Y C 1.635 177.451 175.900 -0.140 0.000 1.137 864 Y CA 1.521 59.500 58.100 -0.201 0.000 1.163 864 Y CB -0.111 38.157 38.460 -0.319 0.000 0.988 864 Y HN 0.110 nan 8.280 nan 0.000 0.518 865 L N 0.133 121.237 121.223 -0.200 0.000 2.046 865 L HA -0.192 4.068 4.340 -0.134 0.000 0.208 865 L C 2.878 179.657 176.870 -0.151 0.000 1.077 865 L CA 1.181 55.912 54.840 -0.181 0.000 0.747 865 L CB -1.081 40.984 42.059 0.009 0.000 0.896 865 L HN 0.348 nan 8.230 nan 0.000 0.432 866 A N 0.047 122.804 122.820 -0.106 0.000 1.883 866 A HA -0.223 4.017 4.320 -0.134 0.000 0.217 866 A C 2.259 179.808 177.584 -0.057 0.000 1.186 866 A CA 2.064 54.087 52.037 -0.023 0.000 0.624 866 A CB -0.664 18.380 19.000 0.073 0.000 0.822 866 A HN 0.355 nan 8.150 nan 0.000 0.444 867 E N -1.598 118.541 120.200 -0.102 0.000 2.268 867 E HA -0.116 4.153 4.350 -0.134 0.000 0.195 867 E C 1.682 178.188 176.600 -0.157 0.000 0.995 867 E CA 1.244 57.582 56.400 -0.103 0.000 0.836 867 E CB -0.344 29.304 29.700 -0.086 0.000 0.763 867 E HN 0.646 nan 8.360 nan 0.000 0.491 868 M N 0.288 119.734 119.600 -0.257 0.000 2.618 868 M HA 0.140 4.540 4.480 -0.134 0.000 0.240 868 M C -0.104 176.116 176.300 -0.135 0.000 1.123 868 M CA 0.495 55.640 55.300 -0.259 0.000 1.060 868 M CB -0.090 32.250 32.600 -0.434 0.000 1.535 868 M HN -0.167 nan 8.290 nan 0.000 0.507 869 K N 0.382 120.729 120.400 -0.088 0.000 3.150 869 K HA -0.164 4.076 4.320 -0.134 0.000 0.267 869 K C -1.222 175.368 176.600 -0.017 0.000 1.028 869 K CA 0.565 56.830 56.287 -0.036 0.000 0.753 869 K CB -2.720 29.764 32.500 -0.027 0.000 1.288 869 K HN 0.394 nan 8.250 nan 0.000 0.473 870 L N 0.334 121.552 121.223 -0.007 0.000 2.356 870 L HA 0.440 4.700 4.340 -0.134 0.000 0.277 870 L C 0.462 177.375 176.870 0.072 0.000 0.996 870 L CA -1.300 53.559 54.840 0.031 0.000 0.822 870 L CB 2.070 44.158 42.059 0.049 0.000 1.256 870 L HN 0.016 nan 8.230 nan 0.000 0.413 871 V N -1.075 118.885 119.914 0.076 0.000 2.432 871 V HA 0.260 4.299 4.120 -0.134 0.000 0.275 871 V C 0.836 176.985 176.094 0.091 0.000 1.043 871 V CA -0.305 62.062 62.300 0.111 0.000 0.925 871 V CB 1.127 33.024 31.823 0.123 0.000 0.985 871 V HN 0.830 nan 8.190 nan 0.000 0.466 872 H N 4.836 123.921 119.070 0.025 0.000 2.372 872 H HA 0.060 4.573 4.556 -0.071 0.000 0.301 872 H C 1.679 176.961 175.328 -0.076 0.000 1.065 872 H CA 1.889 57.905 56.048 -0.053 0.000 1.364 872 H CB 0.406 30.111 29.762 -0.095 0.000 1.406 872 H HN 0.925 nan 8.280 nan 0.000 0.521 873 R N -1.183 119.365 120.500 0.079 0.000 3.471 873 R HA -0.177 4.082 4.340 -0.134 0.000 0.317 873 R C 0.317 176.652 176.300 0.058 0.000 0.656 873 R CA 1.696 57.804 56.100 0.013 0.000 1.624 873 R CB -1.508 28.636 30.300 -0.260 0.000 1.657 873 R HN 0.272 nan 8.270 nan 0.000 0.468 874 D N 0.937 121.333 120.400 -0.007 0.000 2.615 874 D HA 0.171 4.731 4.640 -0.134 0.000 0.236 874 D C -0.771 175.604 176.300 0.124 0.000 1.233 874 D CA -0.299 53.693 54.000 -0.014 0.000 0.829 874 D CB 0.166 40.851 40.800 -0.192 0.000 1.024 874 D HN -0.013 nan 8.370 nan 0.000 0.490 875 L N 1.464 122.850 121.223 0.271 0.000 2.418 875 L HA 0.490 4.750 4.340 -0.134 0.000 0.274 875 L C -0.405 176.567 176.870 0.170 0.000 1.135 875 L CA 0.106 55.060 54.840 0.191 0.000 0.870 875 L CB 0.299 42.497 42.059 0.232 0.000 1.154 875 L HN 0.115 nan 8.230 nan 0.000 0.462 876 A N 3.908 126.763 122.820 0.059 0.000 2.605 876 A HA 0.679 4.918 4.320 -0.134 0.000 0.294 876 A C 0.522 178.143 177.584 0.061 0.000 1.062 876 A CA -0.145 51.910 52.037 0.030 0.000 0.682 876 A CB 0.460 19.148 19.000 -0.521 0.000 1.278 876 A HN 0.969 nan 8.150 nan 0.000 0.410 877 A N 1.138 124.060 122.820 0.170 0.000 1.948 877 A HA -0.192 4.048 4.320 -0.134 0.000 0.220 877 A C 1.983 179.597 177.584 0.050 0.000 1.177 877 A CA 2.173 54.284 52.037 0.123 0.000 0.636 877 A CB -0.610 18.502 19.000 0.186 0.000 0.815 877 A HN 1.187 nan 8.150 nan 0.000 0.449 878 R N -0.229 120.274 120.500 0.006 0.000 2.241 878 R HA -0.063 4.196 4.340 -0.134 0.000 0.224 878 R C 0.649 176.922 176.300 -0.044 0.000 1.101 878 R CA 1.840 57.922 56.100 -0.029 0.000 0.995 878 R CB -0.641 29.612 30.300 -0.079 0.000 0.870 878 R HN 0.640 nan 8.270 nan 0.000 0.463 879 N N -0.002 118.666 118.700 -0.053 0.000 2.203 879 N HA 0.191 4.851 4.740 -0.134 0.000 0.207 879 N C -0.756 174.734 175.510 -0.034 0.000 1.130 879 N CA -0.374 52.648 53.050 -0.046 0.000 0.861 879 N CB 0.635 39.092 38.487 -0.050 0.000 1.005 879 N HN 0.051 nan 8.380 nan 0.000 0.507 880 I N 2.007 122.561 120.570 -0.026 0.000 2.378 880 I HA 0.311 4.401 4.170 -0.134 0.000 0.291 880 I C -0.128 175.962 176.117 -0.045 0.000 0.992 880 I CA -0.558 60.722 61.300 -0.033 0.000 1.154 880 I CB 1.309 39.294 38.000 -0.026 0.000 1.315 880 I HN -0.064 nan 8.210 nan 0.000 0.448 881 L N 5.920 127.114 121.223 -0.048 0.000 2.360 881 L HA 0.537 4.796 4.340 -0.134 0.000 0.271 881 L C -0.175 176.613 176.870 -0.137 0.000 1.057 881 L CA -0.912 53.884 54.840 -0.074 0.000 0.803 881 L CB 1.760 43.787 42.059 -0.053 0.000 1.207 881 L HN 0.204 nan 8.230 nan 0.000 0.445 882 V N 2.102 121.903 119.914 -0.188 0.000 2.313 882 V HA 0.526 4.565 4.120 -0.134 0.000 0.278 882 V C 0.481 176.500 176.094 -0.124 0.000 1.017 882 V CA -0.478 61.654 62.300 -0.281 0.000 0.823 882 V CB 0.856 32.314 31.823 -0.610 0.000 1.010 882 V HN 0.891 nan 8.190 nan 0.000 0.443 883 A N 3.842 126.606 122.820 -0.094 0.000 2.257 883 A HA 0.762 5.002 4.320 -0.134 0.000 0.290 883 A C 0.757 178.359 177.584 0.030 0.000 1.201 883 A CA 0.198 52.192 52.037 -0.072 0.000 0.863 883 A CB 0.164 19.129 19.000 -0.058 0.000 1.256 883 A HN 1.080 nan 8.150 nan 0.000 0.506 884 E N -1.014 119.182 120.200 -0.008 0.000 2.529 884 E HA 0.391 4.660 4.350 -0.134 0.000 0.259 884 E C 1.237 177.906 176.600 0.115 0.000 0.966 884 E CA 0.701 57.143 56.400 0.070 0.000 0.937 884 E CB -0.881 28.838 29.700 0.031 0.000 0.923 884 E HN 2.588 nan 8.360 nan 0.000 0.468 885 G N 2.105 111.014 108.800 0.181 0.000 2.132 885 G HA2 -0.335 3.544 3.960 -0.134 0.000 0.234 885 G HA3 -0.335 3.544 3.960 -0.134 0.000 0.234 885 G C 0.803 175.765 174.900 0.103 0.000 0.989 885 G CA 0.472 45.650 45.100 0.130 0.000 0.676 885 G HN 1.482 nan 8.290 nan 0.000 0.522 886 R N -1.330 119.203 120.500 0.056 0.000 3.422 886 R HA -0.174 4.086 4.340 -0.134 0.000 0.267 886 R C 0.127 176.389 176.300 -0.064 0.000 1.074 886 R CA 1.535 57.562 56.100 -0.120 0.000 0.718 886 R CB -1.428 28.888 30.300 0.026 0.000 1.157 886 R HN 0.625 nan 8.270 nan 0.000 0.440 887 K N 1.066 121.454 120.400 -0.019 0.000 2.227 887 K HA 0.273 4.513 4.320 -0.134 0.000 0.280 887 K C 0.653 177.247 176.600 -0.009 0.000 1.041 887 K CA -0.650 55.668 56.287 0.051 0.000 0.905 887 K CB 0.731 33.262 32.500 0.051 0.000 1.068 887 K HN -0.102 nan 8.250 nan 0.000 0.470 888 M N 3.027 122.675 119.600 0.079 0.000 2.239 888 M HA 0.083 4.483 4.480 -0.134 0.000 0.348 888 M C -0.067 176.313 176.300 0.133 0.000 1.239 888 M CA 0.548 55.877 55.300 0.048 0.000 1.114 888 M CB -0.087 32.559 32.600 0.077 0.000 1.641 888 M HN 0.280 nan 8.290 nan 0.000 0.453 889 K N 4.483 124.907 120.400 0.040 0.000 2.545 889 K HA 0.531 4.771 4.320 -0.134 0.000 0.252 889 K C -0.656 175.974 176.600 0.050 0.000 0.948 889 K CA -0.483 55.840 56.287 0.059 0.000 0.827 889 K CB 1.690 34.201 32.500 0.019 0.000 1.128 889 K HN 0.642 nan 8.250 nan 0.000 0.429 890 I N 1.560 122.176 120.570 0.077 0.000 2.556 890 I HA 0.014 4.104 4.170 -0.134 0.000 0.284 890 I C 0.965 177.166 176.117 0.141 0.000 1.114 890 I CA 0.469 61.782 61.300 0.021 0.000 1.418 890 I CB 0.833 38.804 38.000 -0.049 0.000 1.394 890 I HN 0.511 nan 8.210 nan 0.000 0.552 891 S N 3.340 119.061 115.700 0.035 0.000 2.740 891 S HA 0.388 4.778 4.470 -0.134 0.000 0.300 891 S C -0.608 173.969 174.600 -0.039 0.000 1.147 891 S CA -0.040 58.229 58.200 0.115 0.000 0.871 891 S CB 1.721 64.960 63.200 0.064 0.000 1.173 891 S HN 0.741 nan 8.310 nan 0.000 0.510 892 D N -0.026 120.407 120.400 0.054 0.000 3.729 892 D HA -0.146 4.413 4.640 -0.134 0.000 0.242 892 D C -0.501 175.651 176.300 -0.246 0.000 1.091 892 D CA 0.781 54.754 54.000 -0.046 0.000 1.096 892 D CB -1.813 38.938 40.800 -0.082 0.000 0.901 892 D HN 0.521 nan 8.370 nan 0.000 0.416 893 F N 0.477 120.385 119.950 -0.071 0.000 2.641 893 F HA 0.420 4.931 4.527 -0.028 0.000 0.302 893 F C 2.478 178.181 175.800 -0.161 0.000 1.098 893 F CA 0.216 58.134 58.000 -0.136 0.000 1.318 893 F CB 0.484 39.450 39.000 -0.056 0.000 1.035 893 F HN 0.544 nan 8.300 nan 0.000 0.551 894 G N 0.338 109.109 108.800 -0.048 0.000 2.442 894 G HA2 -0.208 3.671 3.960 -0.134 0.000 0.219 894 G HA3 -0.208 3.671 3.960 -0.134 0.000 0.219 894 G C 1.450 176.281 174.900 -0.115 0.000 1.141 894 G CA 0.759 45.818 45.100 -0.068 0.000 0.763 894 G HN 0.389 nan 8.290 nan 0.000 0.554 895 L N 0.954 122.059 121.223 -0.196 0.000 2.667 895 L HA 0.242 4.502 4.340 -0.134 0.000 0.232 895 L C 0.651 177.377 176.870 -0.240 0.000 1.138 895 L CA -0.391 54.314 54.840 -0.226 0.000 0.921 895 L CB 0.384 42.286 42.059 -0.262 0.000 1.180 895 L HN -0.007 nan 8.230 nan 0.000 0.487 896 S N 0.660 116.242 115.700 -0.197 0.000 2.580 896 S HA 0.433 4.822 4.470 -0.134 0.000 0.274 896 S C 0.118 174.675 174.600 -0.071 0.000 1.329 896 S CA -0.429 57.695 58.200 -0.125 0.000 1.036 896 S CB 0.822 64.043 63.200 0.034 0.000 0.919 896 S HN 0.160 nan 8.310 nan 0.000 0.515 897 R N 1.573 122.042 120.500 -0.052 0.000 2.795 897 R HA 0.359 4.619 4.340 -0.134 0.000 0.275 897 R C -1.184 175.111 176.300 -0.008 0.000 0.981 897 R CA -0.949 55.128 56.100 -0.038 0.000 0.917 897 R CB 1.248 31.516 30.300 -0.054 0.000 1.202 897 R HN 0.594 nan 8.270 nan 0.000 0.469 898 D N 1.184 121.577 120.400 -0.011 0.000 2.317 898 D HA 0.129 4.688 4.640 -0.134 0.000 0.252 898 D C 0.568 176.871 176.300 0.004 0.000 1.174 898 D CA -0.252 53.744 54.000 -0.008 0.000 0.866 898 D CB 1.059 41.848 40.800 -0.018 0.000 1.127 898 D HN 0.309 nan 8.370 nan 0.000 0.467 899 V N 2.260 122.181 119.914 0.011 0.000 3.006 899 V HA 0.114 4.153 4.120 -0.134 0.000 0.357 899 V C 1.607 177.708 176.094 0.013 0.000 1.377 899 V CA -0.434 61.878 62.300 0.020 0.000 1.198 899 V CB -1.342 30.504 31.823 0.039 0.000 1.216 899 V HN 0.586 nan 8.190 nan 0.000 0.520 900 Y N 1.362 121.662 120.300 0.001 0.000 2.040 900 Y HA -0.277 4.192 4.550 -0.134 0.000 0.275 900 Y C 2.691 178.593 175.900 0.004 0.000 1.171 900 Y CA 3.514 61.612 58.100 -0.002 0.000 1.123 900 Y CB -0.744 37.711 38.460 -0.009 0.000 0.963 900 Y HN 0.744 nan 8.280 nan 0.000 0.493 901 E N -0.545 119.659 120.200 0.006 0.000 2.046 901 E HA -0.161 4.109 4.350 -0.134 0.000 0.190 901 E C 1.764 178.372 176.600 0.012 0.000 0.982 901 E CA 1.435 57.839 56.400 0.008 0.000 0.800 901 E CB -0.542 29.162 29.700 0.007 0.000 0.756 901 E HN 0.735 nan 8.360 nan 0.000 0.449 902 E N -0.792 119.418 120.200 0.017 0.000 2.473 902 E HA 0.054 4.324 4.350 -0.134 0.000 0.204 902 E C -0.071 176.545 176.600 0.027 0.000 0.994 902 E CA 0.538 56.951 56.400 0.021 0.000 0.945 902 E CB 0.865 30.580 29.700 0.025 0.000 0.990 902 E HN 0.477 nan 8.360 nan 0.000 0.493 903 D N 0.642 121.059 120.400 0.029 0.000 3.079 903 D HA -0.140 4.419 4.640 -0.134 0.000 0.214 903 D C -0.083 176.248 176.300 0.051 0.000 1.145 903 D CA 1.500 55.522 54.000 0.037 0.000 0.958 903 D CB -1.081 39.738 40.800 0.031 0.000 1.117 903 D HN 0.344 nan 8.370 nan 0.000 0.416 907 K N 4.411 124.965 120.400 0.257 0.000 2.367 907 K HA 0.526 4.765 4.320 -0.134 0.000 0.263 907 K C 0.966 177.731 176.600 0.274 0.000 1.000 907 K CA -0.668 55.746 56.287 0.211 0.000 0.891 907 K CB 1.330 33.945 32.500 0.193 0.000 1.117 907 K HN 0.686 nan 8.250 nan 0.000 0.443 908 R N 2.008 122.609 120.500 0.169 0.000 2.082 908 R HA -0.101 4.158 4.340 -0.134 0.000 0.234 908 R C 0.833 177.266 176.300 0.221 0.000 1.136 908 R CA 1.976 58.161 56.100 0.143 0.000 0.935 908 R CB -0.187 30.151 30.300 0.063 0.000 0.842 908 R HN 0.762 nan 8.270 nan 0.000 0.430 909 S N 0.400 116.198 115.700 0.162 0.000 2.641 909 S HA 0.073 4.463 4.470 -0.134 0.000 0.261 909 S C -0.153 174.542 174.600 0.160 0.000 1.257 909 S CA -0.877 57.411 58.200 0.146 0.000 0.983 909 S CB 0.799 64.040 63.200 0.069 0.000 0.990 909 S HN 0.186 nan 8.310 nan 0.000 0.572 910 Q N 0.812 120.665 119.800 0.088 0.000 2.313 910 Q HA 0.371 4.631 4.340 -0.134 0.000 0.266 910 Q C 0.736 176.701 176.000 -0.058 0.000 0.989 910 Q CA 0.295 56.085 55.803 -0.023 0.000 0.890 910 Q CB 0.460 29.202 28.738 0.008 0.000 1.200 910 Q HN 0.867 nan 8.270 nan 0.000 0.396 911 G N 1.391 110.123 108.800 -0.114 0.000 2.651 911 G HA2 0.195 4.074 3.960 -0.134 0.000 0.260 911 G HA3 0.195 4.074 3.960 -0.134 0.000 0.260 911 G C 0.198 175.064 174.900 -0.057 0.000 1.216 911 G CA -0.473 44.587 45.100 -0.066 0.000 0.913 911 G HN 0.597 nan 8.290 nan 0.000 0.535 912 R N -0.883 119.576 120.500 -0.069 0.000 2.577 912 R HA 0.224 4.483 4.340 -0.134 0.000 0.344 912 R C -0.343 175.916 176.300 -0.068 0.000 1.037 912 R CA -0.342 55.719 56.100 -0.064 0.000 1.102 912 R CB 0.327 30.584 30.300 -0.071 0.000 1.313 912 R HN 0.302 nan 8.270 nan 0.000 0.561 913 I N 1.964 122.504 120.570 -0.050 0.000 2.395 913 I HA 0.180 4.270 4.170 -0.134 0.000 0.289 913 I C -1.992 174.128 176.117 0.006 0.000 1.023 913 I CA -2.311 58.971 61.300 -0.030 0.000 1.350 913 I CB 0.607 38.622 38.000 0.025 0.000 1.409 913 I HN -0.220 nan 8.210 nan 0.000 0.507 914 P HA -0.104 nan 4.420 nan 0.000 0.263 914 P C 1.000 178.398 177.300 0.163 0.000 1.175 914 P CA 0.081 63.238 63.100 0.095 0.000 0.761 914 P CB 0.468 32.236 31.700 0.114 0.000 0.794 915 V N 3.140 123.090 119.914 0.060 0.000 2.490 915 V HA -0.223 3.816 4.120 -0.134 0.000 0.250 915 V C 1.418 177.469 176.094 -0.072 0.000 1.061 915 V CA 1.516 63.770 62.300 -0.077 0.000 1.064 915 V CB -0.960 30.719 31.823 -0.240 0.000 0.670 915 V HN 0.417 nan 8.190 nan 0.000 0.461 916 K N -0.863 119.568 120.400 0.052 0.000 2.504 916 K HA -0.011 4.228 4.320 -0.134 0.000 0.195 916 K C 1.571 178.148 176.600 -0.039 0.000 1.036 916 K CA 1.264 57.487 56.287 -0.107 0.000 0.984 916 K CB -0.144 32.255 32.500 -0.168 0.000 0.788 916 K HN 0.688 nan 8.250 nan 0.000 0.488 917 W N 0.244 121.583 121.300 0.065 0.000 3.127 917 W HA 0.259 4.848 4.660 -0.117 0.000 0.344 917 W C 0.181 176.785 176.519 0.143 0.000 1.151 917 W CA -0.483 56.961 57.345 0.166 0.000 1.765 917 W CB 0.315 29.863 29.460 0.146 0.000 1.085 917 W HN -0.001 nan 8.180 nan 0.000 0.596 918 M N 0.539 120.220 119.600 0.135 0.000 2.249 918 M HA 0.372 4.771 4.480 -0.134 0.000 0.351 918 M C 0.677 176.627 176.300 -0.583 0.000 1.180 918 M CA -0.192 55.054 55.300 -0.090 0.000 1.127 918 M CB 1.223 33.741 32.600 -0.136 0.000 1.546 918 M HN -0.252 nan 8.290 nan 0.000 0.461 919 A N 2.582 124.956 122.820 -0.744 0.000 2.425 919 A HA 0.143 4.383 4.320 -0.134 0.000 0.242 919 A C 1.138 178.080 177.584 -1.070 0.000 1.077 919 A CA -0.283 50.888 52.037 -1.443 0.000 0.781 919 A CB 0.019 18.669 19.000 -0.585 0.000 1.020 919 A HN 1.093 nan 8.150 nan 0.000 0.494 920 I N -0.005 119.810 120.570 -1.258 0.000 2.185 920 I HA -0.303 3.786 4.170 -0.134 0.000 0.246 920 I C 1.981 177.999 176.117 -0.165 0.000 1.088 920 I CA 2.408 63.422 61.300 -0.475 0.000 1.347 920 I CB -0.020 37.824 38.000 -0.259 0.000 1.041 920 I HN 0.882 nan 8.210 nan 0.000 0.415 921 E N 0.249 120.325 120.200 -0.206 0.000 2.274 921 E HA -0.104 4.165 4.350 -0.134 0.000 0.194 921 E C 2.027 178.521 176.600 -0.176 0.000 0.996 921 E CA 1.037 57.374 56.400 -0.106 0.000 0.840 921 E CB -0.397 29.247 29.700 -0.094 0.000 0.772 921 E HN 0.396 nan 8.360 nan 0.000 0.491 922 S N 0.587 116.081 115.700 -0.343 0.000 2.377 922 S HA 0.047 4.437 4.470 -0.134 0.000 0.223 922 S C 1.851 176.259 174.600 -0.320 0.000 1.030 922 S CA 0.360 58.232 58.200 -0.546 0.000 0.970 922 S CB -0.218 62.522 63.200 -0.766 0.000 0.830 922 S HN 0.142 nan 8.310 nan 0.000 0.473 923 L N -0.238 120.825 121.223 -0.267 0.000 2.012 923 L HA -0.117 4.143 4.340 -0.134 0.000 0.210 923 L C 2.101 178.937 176.870 -0.057 0.000 1.073 923 L CA 1.677 56.362 54.840 -0.258 0.000 0.748 923 L CB -0.303 41.475 42.059 -0.468 0.000 0.891 923 L HN 0.283 nan 8.230 nan 0.000 0.431 924 F N -0.576 119.397 119.950 0.038 0.000 2.220 924 F HA -0.097 4.349 4.527 -0.135 0.000 0.290 924 F C 1.983 177.834 175.800 0.086 0.000 1.080 924 F CA 0.859 58.924 58.000 0.109 0.000 1.318 924 F CB 0.039 39.066 39.000 0.045 0.000 1.063 924 F HN 0.075 nan 8.300 nan 0.000 0.498 925 D N -2.037 118.491 120.400 0.214 0.000 2.398 925 D HA 0.049 4.609 4.640 -0.134 0.000 0.210 925 D C -0.041 176.321 176.300 0.104 0.000 1.094 925 D CA 0.279 54.334 54.000 0.092 0.000 0.839 925 D CB -0.418 40.408 40.800 0.042 0.000 0.963 925 D HN 0.417 nan 8.370 nan 0.000 0.506 926 H N -0.154 118.855 119.070 -0.101 0.000 2.899 926 H HA -0.146 4.332 4.556 -0.131 0.000 0.282 926 H C -0.159 175.062 175.328 -0.178 0.000 1.198 926 H CA -0.013 55.960 56.048 -0.126 0.000 1.140 926 H CB -1.703 28.074 29.762 0.024 0.000 1.317 926 H HN 0.246 nan 8.280 nan 0.000 0.375 927 I N 1.367 121.827 120.570 -0.183 0.000 2.331 927 I HA 0.226 4.315 4.170 -0.134 0.000 0.292 927 I C -0.087 175.841 176.117 -0.315 0.000 0.998 927 I CA -0.300 60.924 61.300 -0.126 0.000 1.267 927 I CB 0.704 38.671 38.000 -0.055 0.000 1.386 927 I HN 0.025 nan 8.210 nan 0.000 0.476 928 Y N 4.064 124.387 120.300 0.038 0.000 2.376 928 Y HA 0.588 5.057 4.550 -0.136 0.000 0.340 928 Y C 0.527 176.457 175.900 0.050 0.000 0.965 928 Y CA -0.651 57.472 58.100 0.038 0.000 1.078 928 Y CB 2.183 40.660 38.460 0.029 0.000 1.193 928 Y HN 0.588 nan 8.280 nan 0.000 0.452 929 T N -3.182 111.497 114.554 0.207 0.000 2.754 929 T HA 0.233 4.503 4.350 -0.134 0.000 0.296 929 T C 0.599 175.404 174.700 0.174 0.000 1.205 929 T CA -0.674 61.517 62.100 0.152 0.000 1.009 929 T CB 1.259 70.187 68.868 0.100 0.000 1.368 929 T HN 0.395 nan 8.240 nan 0.000 0.509 930 T N 1.113 115.758 114.554 0.152 0.000 2.849 930 T HA -0.103 4.167 4.350 -0.134 0.000 0.270 930 T C 1.796 176.592 174.700 0.161 0.000 1.066 930 T CA 1.409 63.624 62.100 0.192 0.000 1.130 930 T CB -0.295 68.672 68.868 0.165 0.000 0.864 930 T HN 0.494 nan 8.240 nan 0.000 0.481 931 Q N 0.907 120.772 119.800 0.108 0.000 2.311 931 Q HA 0.036 4.296 4.340 -0.134 0.000 0.203 931 Q C 2.648 178.750 176.000 0.172 0.000 0.954 931 Q CA 1.109 56.962 55.803 0.084 0.000 0.885 931 Q CB -0.497 28.278 28.738 0.062 0.000 0.963 931 Q HN 0.714 nan 8.270 nan 0.000 0.471 932 S N 0.292 116.106 115.700 0.190 0.000 2.436 932 S HA -0.079 4.311 4.470 -0.134 0.000 0.228 932 S C 1.314 176.124 174.600 0.349 0.000 1.014 932 S CA 0.716 59.059 58.200 0.238 0.000 0.950 932 S CB 0.001 63.276 63.200 0.126 0.000 0.784 932 S HN 0.118 nan 8.310 nan 0.000 0.504 933 D N 2.010 122.619 120.400 0.348 0.000 2.117 933 D HA -0.049 4.510 4.640 -0.134 0.000 0.197 933 D C 2.130 178.733 176.300 0.505 0.000 0.987 933 D CA 1.021 55.293 54.000 0.454 0.000 0.829 933 D CB -0.589 40.512 40.800 0.502 0.000 0.961 933 D HN 0.300 nan 8.370 nan 0.000 0.460 934 V N 1.019 121.072 119.914 0.232 0.000 2.287 934 V HA -0.233 3.807 4.120 -0.134 0.000 0.248 934 V C 2.226 178.498 176.094 0.296 0.000 1.053 934 V CA 1.514 63.808 62.300 -0.010 0.000 1.027 934 V CB -0.549 31.083 31.823 -0.318 0.000 0.646 934 V HN 0.389 nan 8.190 nan 0.000 0.447 935 W N 1.106 122.525 121.300 0.198 0.000 2.304 935 W HA -0.260 4.311 4.660 -0.149 0.000 0.315 935 W C 2.599 179.367 176.519 0.416 0.000 1.233 935 W CA 2.456 59.997 57.345 0.327 0.000 1.261 935 W CB -0.678 28.935 29.460 0.255 0.000 1.150 935 W HN 0.332 nan 8.180 nan 0.000 0.494 936 S N 0.417 116.567 115.700 0.749 0.000 2.368 936 S HA -0.233 4.157 4.470 -0.134 0.000 0.225 936 S C 1.586 176.529 174.600 0.571 0.000 1.030 936 S CA 1.564 60.165 58.200 0.668 0.000 0.999 936 S CB -1.084 62.459 63.200 0.572 0.000 0.844 936 S HN 0.299 nan 8.310 nan 0.000 0.459 937 F N 2.506 122.695 119.950 0.397 0.000 2.161 937 F HA -0.088 4.337 4.527 -0.171 0.000 0.300 937 F C 2.241 178.177 175.800 0.228 0.000 1.089 937 F CA 1.204 59.397 58.000 0.322 0.000 1.282 937 F CB -0.831 38.400 39.000 0.384 0.000 1.010 937 F HN 0.239 nan 8.300 nan 0.000 0.485 938 G N -0.373 108.584 108.800 0.262 0.000 2.418 938 G HA2 -0.217 3.662 3.960 -0.134 0.000 0.217 938 G HA3 -0.217 3.662 3.960 -0.134 0.000 0.217 938 G C 1.710 176.798 174.900 0.314 0.000 1.158 938 G CA 1.194 46.288 45.100 -0.009 0.000 0.771 938 G HN 0.329 nan 8.290 nan 0.000 0.545 939 V N 0.855 121.084 119.914 0.525 0.000 2.358 939 V HA -0.112 3.927 4.120 -0.134 0.000 0.246 939 V C 2.644 178.907 176.094 0.282 0.000 1.047 939 V CA 1.546 64.038 62.300 0.320 0.000 1.035 939 V CB -0.500 31.282 31.823 -0.068 0.000 0.658 939 V HN 0.371 nan 8.190 nan 0.000 0.452 940 L N -0.106 121.266 121.223 0.248 0.000 2.017 940 L HA -0.140 4.119 4.340 -0.134 0.000 0.208 940 L C 2.231 179.111 176.870 0.016 0.000 1.073 940 L CA 1.807 56.747 54.840 0.166 0.000 0.745 940 L CB -0.670 41.423 42.059 0.057 0.000 0.894 940 L HN 0.181 nan 8.230 nan 0.000 0.432 941 L N -1.593 119.524 121.223 -0.177 0.000 1.997 941 L HA -0.315 3.945 4.340 -0.134 0.000 0.216 941 L C 2.466 179.372 176.870 0.060 0.000 1.074 941 L CA 2.311 57.074 54.840 -0.129 0.000 0.763 941 L CB -0.847 41.115 42.059 -0.161 0.000 0.890 941 L HN 0.552 nan 8.230 nan 0.000 0.434 942 W N 1.139 122.436 121.300 -0.005 0.000 2.304 942 W HA -0.273 4.299 4.660 -0.148 0.000 0.315 942 W C 2.516 179.056 176.519 0.035 0.000 1.233 942 W CA 2.142 59.519 57.345 0.052 0.000 1.261 942 W CB -0.082 29.464 29.460 0.142 0.000 1.150 942 W HN 0.140 nan 8.180 nan 0.000 0.494 943 E N -0.199 120.238 120.200 0.395 0.000 2.118 943 E HA -0.254 4.015 4.350 -0.134 0.000 0.195 943 E C 2.066 178.713 176.600 0.078 0.000 0.992 943 E CA 1.718 58.283 56.400 0.276 0.000 0.804 943 E CB -0.463 29.456 29.700 0.366 0.000 0.741 943 E HN 0.421 nan 8.360 nan 0.000 0.458 944 I N 0.413 121.020 120.570 0.062 0.000 2.202 944 I HA -0.221 3.869 4.170 -0.134 0.000 0.242 944 I C 2.329 178.429 176.117 -0.028 0.000 1.091 944 I CA 0.707 62.039 61.300 0.054 0.000 1.368 944 I CB -0.086 37.957 38.000 0.072 0.000 1.058 944 I HN -0.032 nan 8.210 nan 0.000 0.410 945 V N 0.842 120.691 119.914 -0.109 0.000 2.626 945 V HA -0.224 3.815 4.120 -0.134 0.000 0.252 945 V C 2.372 178.316 176.094 -0.249 0.000 1.067 945 V CA 2.340 64.540 62.300 -0.167 0.000 1.081 945 V CB -0.923 30.789 31.823 -0.185 0.000 0.686 945 V HN 0.641 nan 8.190 nan 0.000 0.468 946 T N -3.111 111.217 114.554 -0.377 0.000 3.107 946 T HA 0.198 4.467 4.350 -0.134 0.000 0.249 946 T C 0.896 175.472 174.700 -0.206 0.000 1.096 946 T CA -0.121 61.729 62.100 -0.417 0.000 1.012 946 T CB -0.182 68.217 68.868 -0.783 0.000 0.977 946 T HN 0.276 nan 8.240 nan 0.000 0.527 947 L N 0.507 121.663 121.223 -0.112 0.000 3.717 947 L HA -0.164 4.095 4.340 -0.134 0.000 0.411 947 L C 1.008 177.879 176.870 0.003 0.000 1.233 947 L CA 0.432 55.255 54.840 -0.028 0.000 0.917 947 L CB -2.186 39.849 42.059 -0.041 0.000 1.902 947 L HN 0.741 nan 8.230 nan 0.000 0.894 948 G N -1.193 107.620 108.800 0.023 0.000 2.215 948 G HA2 0.010 3.889 3.960 -0.134 0.000 0.198 948 G HA3 0.010 3.889 3.960 -0.134 0.000 0.198 948 G C 0.459 175.432 174.900 0.123 0.000 1.047 948 G CA -0.035 45.126 45.100 0.101 0.000 0.747 948 G HN 0.965 nan 8.290 nan 0.000 0.495 949 G N -0.454 108.393 108.800 0.078 0.000 2.651 949 G HA2 0.463 4.342 3.960 -0.134 0.000 0.260 949 G HA3 0.463 4.342 3.960 -0.134 0.000 0.260 949 G C -0.027 175.152 174.900 0.466 0.000 1.216 949 G CA -0.504 44.704 45.100 0.181 0.000 0.913 949 G HN 0.310 nan 8.290 nan 0.000 0.535 950 N N 1.279 120.244 118.700 0.441 0.000 2.437 950 N HA 0.320 4.980 4.740 -0.134 0.000 0.259 950 N C -2.587 172.982 175.510 0.098 0.000 0.983 950 N CA -0.989 52.245 53.050 0.307 0.000 0.937 950 N CB 1.878 40.491 38.487 0.209 0.000 1.122 950 N HN 0.166 nan 8.380 nan 0.000 0.499 951 P HA 0.046 nan 4.420 nan 0.000 0.269 951 P C -0.529 176.438 177.300 -0.555 0.000 1.215 951 P CA 0.067 62.551 63.100 -1.025 0.000 0.780 951 P CB 0.122 31.188 31.700 -1.056 0.000 0.898 952 Y N -1.423 118.472 120.300 -0.675 0.000 2.980 952 Y HA -0.180 4.286 4.550 -0.140 0.000 0.199 952 Y C -1.611 174.168 175.900 -0.201 0.000 1.319 952 Y CA -0.422 57.454 58.100 -0.373 0.000 0.877 952 Y CB -2.363 35.893 38.460 -0.339 0.000 1.259 952 Y HN 0.361 nan 8.280 nan 0.000 0.437 953 P HA 0.217 nan 4.420 nan 0.000 0.271 953 P C 1.164 178.488 177.300 0.039 0.000 1.216 953 P CA 1.190 64.313 63.100 0.038 0.000 0.771 953 P CB 1.450 33.206 31.700 0.093 0.000 0.864 954 G N 2.592 111.417 108.800 0.041 0.000 2.166 954 G HA2 -0.259 3.620 3.960 -0.134 0.000 0.260 954 G HA3 -0.259 3.620 3.960 -0.134 0.000 0.260 954 G C 0.057 174.968 174.900 0.018 0.000 0.986 954 G CA -0.003 45.115 45.100 0.030 0.000 0.683 954 G HN 0.542 nan 8.290 nan 0.000 0.527 955 I N 1.416 121.996 120.570 0.017 0.000 2.339 955 I HA 0.316 4.405 4.170 -0.134 0.000 0.290 955 I C -2.156 173.947 176.117 -0.025 0.000 0.994 955 I CA -2.521 58.776 61.300 -0.006 0.000 1.191 955 I CB 1.939 39.937 38.000 -0.004 0.000 1.343 955 I HN -0.168 nan 8.210 nan 0.000 0.458 956 P HA 0.146 nan 4.420 nan 0.000 0.276 956 P C -1.981 175.283 177.300 -0.060 0.000 1.230 956 P CA -1.292 61.793 63.100 -0.026 0.000 0.776 956 P CB 0.155 31.849 31.700 -0.011 0.000 0.888 957 P HA -0.252 nan 4.420 nan 0.000 0.217 957 P C 1.266 178.512 177.300 -0.090 0.000 1.151 957 P CA 1.674 64.707 63.100 -0.111 0.000 0.849 957 P CB -0.142 31.525 31.700 -0.056 0.000 0.787 958 E N -0.130 120.078 120.200 0.012 0.000 2.268 958 E HA -0.139 4.130 4.350 -0.134 0.000 0.195 958 E C 1.807 178.489 176.600 0.137 0.000 0.995 958 E CA 0.784 57.264 56.400 0.133 0.000 0.836 958 E CB -0.972 28.781 29.700 0.087 0.000 0.763 958 E HN 0.076 nan 8.360 nan 0.000 0.491 959 R N 0.015 120.526 120.500 0.017 0.000 2.235 959 R HA 0.119 4.379 4.340 -0.134 0.000 0.213 959 R C 2.434 178.712 176.300 -0.037 0.000 1.059 959 R CA 0.636 56.737 56.100 0.002 0.000 0.997 959 R CB -1.120 29.158 30.300 -0.037 0.000 0.884 959 R HN 0.257 nan 8.270 nan 0.000 0.462 960 L N -0.734 120.393 121.223 -0.159 0.000 2.083 960 L HA -0.010 4.250 4.340 -0.134 0.000 0.209 960 L C 1.907 178.651 176.870 -0.209 0.000 1.083 960 L CA 1.701 56.348 54.840 -0.322 0.000 0.752 960 L CB -0.527 41.192 42.059 -0.567 0.000 0.899 960 L HN 0.196 nan 8.230 nan 0.000 0.433 961 F N -0.191 119.686 119.950 -0.122 0.000 2.027 961 F HA -0.366 4.084 4.527 -0.129 0.000 0.297 961 F C 2.616 178.547 175.800 0.217 0.000 1.129 961 F CA 2.257 60.234 58.000 -0.038 0.000 1.195 961 F CB -0.826 38.057 39.000 -0.196 0.000 0.960 961 F HN 0.250 nan 8.300 nan 0.000 0.485 962 N N 0.427 119.322 118.700 0.326 0.000 2.270 962 N HA -0.144 4.516 4.740 -0.134 0.000 0.181 962 N C 1.817 177.429 175.510 0.168 0.000 1.016 962 N CA 0.721 53.913 53.050 0.235 0.000 0.870 962 N CB -0.101 38.474 38.487 0.147 0.000 0.979 962 N HN 0.194 nan 8.380 nan 0.000 0.431 963 L N 0.776 122.061 121.223 0.104 0.000 2.156 963 L HA 0.030 4.289 4.340 -0.134 0.000 0.208 963 L C 2.004 178.981 176.870 0.178 0.000 1.095 963 L CA 0.738 55.628 54.840 0.083 0.000 0.770 963 L CB -0.477 41.562 42.059 -0.034 0.000 0.914 963 L HN 0.143 nan 8.230 nan 0.000 0.439 964 L N -0.448 120.858 121.223 0.140 0.000 2.068 964 L HA -0.124 4.136 4.340 -0.134 0.000 0.204 964 L C 2.464 179.427 176.870 0.155 0.000 1.076 964 L CA 1.765 56.705 54.840 0.166 0.000 0.753 964 L CB -1.009 41.128 42.059 0.130 0.000 0.910 964 L HN 0.372 nan 8.230 nan 0.000 0.439 965 K N -0.804 119.679 120.400 0.139 0.000 2.148 965 K HA -0.103 4.137 4.320 -0.134 0.000 0.204 965 K C 1.457 178.078 176.600 0.035 0.000 1.050 965 K CA 1.681 57.965 56.287 -0.006 0.000 0.942 965 K CB -0.775 31.603 32.500 -0.204 0.000 0.724 965 K HN 0.368 nan 8.250 nan 0.000 0.446 966 T N -2.882 111.740 114.554 0.114 0.000 3.160 966 T HA 0.222 4.492 4.350 -0.134 0.000 0.257 966 T C 1.356 176.094 174.700 0.063 0.000 1.147 966 T CA 0.140 62.312 62.100 0.120 0.000 1.064 966 T CB -0.065 68.933 68.868 0.216 0.000 0.949 966 T HN 0.532 nan 8.240 nan 0.000 0.526 967 G N 0.976 109.818 108.800 0.070 0.000 2.143 967 G HA2 -0.232 3.647 3.960 -0.134 0.000 0.249 967 G HA3 -0.232 3.647 3.960 -0.134 0.000 0.249 967 G C -0.172 174.693 174.900 -0.059 0.000 0.981 967 G CA -0.038 45.063 45.100 0.003 0.000 0.665 967 G HN 0.743 nan 8.290 nan 0.000 0.528 968 H N 0.279 119.394 119.070 0.075 0.000 2.690 968 H HA 0.750 5.225 4.556 -0.135 0.000 0.365 968 H C 0.935 176.316 175.328 0.088 0.000 1.142 968 H CA 0.282 56.377 56.048 0.078 0.000 1.417 968 H CB 0.597 30.399 29.762 0.067 0.000 1.446 968 H HN 0.219 nan 8.280 nan 0.000 0.599 969 R N 1.244 121.858 120.500 0.191 0.000 2.799 969 R HA 0.294 4.553 4.340 -0.134 0.000 0.270 969 R C -0.562 175.773 176.300 0.058 0.000 1.010 969 R CA -1.072 55.082 56.100 0.090 0.000 0.916 969 R CB 1.462 31.861 30.300 0.166 0.000 1.228 969 R HN 0.632 nan 8.270 nan 0.000 0.469 970 M N 2.354 121.839 119.600 -0.191 0.000 2.252 970 M HA 0.078 4.478 4.480 -0.134 0.000 0.348 970 M C 1.168 177.603 176.300 0.226 0.000 1.334 970 M CA 0.560 55.764 55.300 -0.161 0.000 1.071 970 M CB 0.324 32.564 32.600 -0.600 0.000 1.763 970 M HN 0.744 nan 8.290 nan 0.000 0.452 971 E N 3.507 123.803 120.200 0.160 0.000 2.425 971 E HA 0.054 4.323 4.350 -0.134 0.000 0.258 971 E C 0.073 176.673 176.600 -0.001 0.000 1.151 971 E CA -0.317 56.153 56.400 0.118 0.000 0.958 971 E CB 0.296 30.024 29.700 0.046 0.000 0.968 971 E HN 0.741 nan 8.360 nan 0.000 0.451 972 R N 2.047 122.218 120.500 -0.548 0.000 2.473 972 R HA 0.092 4.352 4.340 -0.134 0.000 0.315 972 R C -1.872 174.271 176.300 -0.263 0.000 0.972 972 R CA -0.856 54.746 56.100 -0.830 0.000 1.047 972 R CB 0.074 29.742 30.300 -1.054 0.000 0.932 972 R HN 0.510 nan 8.270 nan 0.000 0.411 973 P HA 0.094 nan 4.420 nan 0.000 0.274 973 P C -0.943 176.260 177.300 -0.161 0.000 1.256 973 P CA -0.379 62.639 63.100 -0.136 0.000 0.795 973 P CB 0.587 32.093 31.700 -0.324 0.000 1.038 974 D N 0.426 120.744 120.400 -0.137 0.000 2.363 974 D HA -0.008 4.551 4.640 -0.134 0.000 0.240 974 D C 0.739 176.963 176.300 -0.127 0.000 1.236 974 D CA 0.160 54.091 54.000 -0.115 0.000 0.927 974 D CB -0.277 40.470 40.800 -0.089 0.000 1.150 974 D HN 0.320 nan 8.370 nan 0.000 0.458 975 N N -1.745 116.895 118.700 -0.099 0.000 2.778 975 N HA -0.202 4.458 4.740 -0.134 0.000 0.249 975 N C -0.501 174.951 175.510 -0.097 0.000 1.069 975 N CA 0.579 53.573 53.050 -0.093 0.000 0.831 975 N CB -1.790 36.639 38.487 -0.097 0.000 1.142 975 N HN 0.451 nan 8.380 nan 0.000 0.573 976 C N 1.879 121.118 119.300 -0.102 0.000 2.281 976 C HA 0.643 5.023 4.460 -0.134 0.000 0.325 976 C C 1.025 175.984 174.990 -0.052 0.000 1.282 976 C CA -0.374 58.594 59.018 -0.083 0.000 1.640 976 C CB -0.285 27.396 27.740 -0.098 0.000 2.288 976 C HN 0.457 nan 8.230 nan 0.000 0.507 977 S N 3.763 119.446 115.700 -0.030 0.000 2.600 977 S HA 0.380 4.769 4.470 -0.134 0.000 0.265 977 S C 1.164 175.775 174.600 0.018 0.000 1.325 977 S CA 0.397 58.589 58.200 -0.014 0.000 1.002 977 S CB 0.895 64.085 63.200 -0.015 0.000 0.921 977 S HN 1.045 nan 8.310 nan 0.000 0.554 978 E N 0.854 121.067 120.200 0.021 0.000 2.110 978 E HA -0.074 4.196 4.350 -0.134 0.000 0.193 978 E C 2.244 178.878 176.600 0.058 0.000 0.988 978 E CA 1.947 58.379 56.400 0.053 0.000 0.804 978 E CB -1.916 27.803 29.700 0.032 0.000 0.745 978 E HN 0.969 nan 8.360 nan 0.000 0.458 979 E N -0.272 119.941 120.200 0.023 0.000 2.072 979 E HA 0.016 4.286 4.350 -0.134 0.000 0.191 979 E C 2.052 178.649 176.600 -0.005 0.000 0.985 979 E CA 1.725 58.127 56.400 0.004 0.000 0.801 979 E CB -0.572 29.127 29.700 -0.003 0.000 0.750 979 E HN 0.536 nan 8.360 nan 0.000 0.452 980 M N -0.422 119.184 119.600 0.009 0.000 2.084 980 M HA -0.066 4.333 4.480 -0.134 0.000 0.259 980 M C 2.249 178.545 176.300 -0.007 0.000 1.072 980 M CA 2.117 57.417 55.300 0.001 0.000 1.107 980 M CB -0.744 31.861 32.600 0.007 0.000 1.299 980 M HN 0.477 nan 8.290 nan 0.000 0.413 981 Y N 0.483 120.729 120.300 -0.091 0.000 2.114 981 Y HA -0.329 4.139 4.550 -0.136 0.000 0.282 981 Y C 2.736 178.548 175.900 -0.146 0.000 1.165 981 Y CA 2.970 61.005 58.100 -0.108 0.000 1.148 981 Y CB -1.105 37.323 38.460 -0.054 0.000 0.972 981 Y HN 0.314 nan 8.280 nan 0.000 0.504 982 R N 0.376 120.786 120.500 -0.150 0.000 2.119 982 R HA -0.219 4.040 4.340 -0.134 0.000 0.246 982 R C 2.294 178.414 176.300 -0.300 0.000 1.146 982 R CA 1.721 57.682 56.100 -0.231 0.000 0.962 982 R CB -1.687 28.557 30.300 -0.095 0.000 0.863 982 R HN 0.627 nan 8.270 nan 0.000 0.442 983 L N 0.155 121.237 121.223 -0.235 0.000 2.141 983 L HA 0.148 4.408 4.340 -0.134 0.000 0.209 983 L C 2.502 179.133 176.870 -0.397 0.000 1.094 983 L CA 2.118 56.819 54.840 -0.233 0.000 0.763 983 L CB -0.389 41.603 42.059 -0.112 0.000 0.908 983 L HN 0.386 nan 8.230 nan 0.000 0.437 984 M N -1.229 118.036 119.600 -0.559 0.000 2.086 984 M HA -0.223 4.177 4.480 -0.134 0.000 0.261 984 M C 2.223 177.687 176.300 -1.393 0.000 1.067 984 M CA 1.882 56.555 55.300 -1.045 0.000 1.116 984 M CB -0.540 31.383 32.600 -1.129 0.000 1.348 984 M HN 0.247 nan 8.290 nan 0.000 0.407 985 L N -0.077 120.530 121.223 -1.027 0.000 2.043 985 L HA -0.288 3.972 4.340 -0.134 0.000 0.212 985 L C 2.583 179.179 176.870 -0.456 0.000 1.075 985 L CA 1.584 56.028 54.840 -0.659 0.000 0.752 985 L CB -0.653 41.091 42.059 -0.524 0.000 0.891 985 L HN 0.420 nan 8.230 nan 0.000 0.432 986 Q N -1.419 118.140 119.800 -0.401 0.000 2.224 986 Q HA -0.195 4.065 4.340 -0.134 0.000 0.203 986 Q C 2.391 178.237 176.000 -0.256 0.000 0.970 986 Q CA 1.440 57.090 55.803 -0.255 0.000 0.865 986 Q CB -0.210 28.410 28.738 -0.197 0.000 0.922 986 Q HN 0.580 nan 8.270 nan 0.000 0.445 987 C N -0.562 118.492 119.300 -0.409 0.000 2.432 987 C HA -0.094 4.285 4.460 -0.134 0.000 0.282 987 C C 1.210 176.022 174.990 -0.296 0.000 1.388 987 C CA 0.093 58.905 59.018 -0.344 0.000 1.777 987 C CB -0.708 26.770 27.740 -0.436 0.000 1.882 987 C HN 0.638 nan 8.230 nan 0.000 0.520 988 W N 1.088 122.075 121.300 -0.522 0.000 3.223 988 W HA 0.288 4.859 4.660 -0.148 0.000 0.389 988 W C 0.529 176.818 176.519 -0.383 0.000 1.118 988 W CA -0.934 55.843 57.345 -0.948 0.000 1.902 988 W CB -0.813 28.028 29.460 -1.030 0.000 1.094 988 W HN 0.196 nan 8.180 nan 0.000 0.666 989 K N 0.911 121.328 120.400 0.029 0.000 2.448 989 K HA -0.053 4.186 4.320 -0.134 0.000 0.278 989 K C 1.287 178.034 176.600 0.245 0.000 1.009 989 K CA 0.087 56.433 56.287 0.097 0.000 0.995 989 K CB 1.291 33.816 32.500 0.041 0.000 0.917 989 K HN 0.010 nan 8.250 nan 0.000 0.481 990 Q N 2.062 121.984 119.800 0.204 0.000 2.135 990 Q HA -0.159 4.100 4.340 -0.134 0.000 0.204 990 Q C 0.530 176.616 176.000 0.143 0.000 0.981 990 Q CA 2.119 58.044 55.803 0.204 0.000 0.856 990 Q CB -0.211 28.592 28.738 0.108 0.000 0.902 990 Q HN 0.737 nan 8.270 nan 0.000 0.425 991 E N 0.459 120.720 120.200 0.100 0.000 2.146 991 E HA 0.365 4.635 4.350 -0.134 0.000 0.282 991 E C -2.048 174.599 176.600 0.079 0.000 0.989 991 E CA -1.540 54.900 56.400 0.066 0.000 0.799 991 E CB 0.645 30.366 29.700 0.034 0.000 1.088 991 E HN 0.435 nan 8.360 nan 0.000 0.397 992 P HA -0.146 nan 4.420 nan 0.000 0.216 992 P C 1.396 178.725 177.300 0.048 0.000 1.153 992 P CA 2.061 65.210 63.100 0.082 0.000 0.858 992 P CB 0.057 31.794 31.700 0.062 0.000 0.789 993 D N -0.390 120.028 120.400 0.030 0.000 2.221 993 D HA -0.163 4.397 4.640 -0.134 0.000 0.204 993 D C 1.803 178.106 176.300 0.005 0.000 0.982 993 D CA 1.214 55.222 54.000 0.014 0.000 0.857 993 D CB -1.053 39.753 40.800 0.011 0.000 0.934 993 D HN 0.099 nan 8.370 nan 0.000 0.475 994 K N -0.823 119.584 120.400 0.011 0.000 2.487 994 K HA 0.187 4.426 4.320 -0.134 0.000 0.192 994 K C 0.915 177.505 176.600 -0.017 0.000 1.027 994 K CA -0.180 56.106 56.287 -0.002 0.000 1.054 994 K CB -0.062 32.441 32.500 0.005 0.000 0.824 994 K HN 0.576 nan 8.250 nan 0.000 0.510 995 R N 1.385 121.876 120.500 -0.014 0.000 2.528 995 R HA 0.251 4.511 4.340 -0.134 0.000 0.271 995 R C -2.442 173.807 176.300 -0.084 0.000 1.056 995 R CA -2.045 54.028 56.100 -0.046 0.000 1.117 995 R CB 0.180 30.470 30.300 -0.017 0.000 1.085 995 R HN 0.096 nan 8.270 nan 0.000 0.530 996 P HA -0.012 nan 4.420 nan 0.000 0.271 996 P C -0.276 176.894 177.300 -0.216 0.000 1.218 996 P CA -0.215 62.799 63.100 -0.144 0.000 0.780 996 P CB 0.659 32.270 31.700 -0.148 0.000 0.901 997 V N -0.371 119.437 119.914 -0.177 0.000 3.083 997 V HA 0.207 4.247 4.120 -0.134 0.000 0.306 997 V C 1.344 177.291 176.094 -0.246 0.000 1.077 997 V CA -0.235 61.938 62.300 -0.211 0.000 1.073 997 V CB -0.406 31.371 31.823 -0.077 0.000 1.081 997 V HN 0.300 nan 8.190 nan 0.000 0.474 998 F N 1.506 121.380 119.950 -0.127 0.000 2.250 998 F HA -0.020 4.434 4.527 -0.122 0.000 0.301 998 F C 2.566 178.258 175.800 -0.180 0.000 1.077 998 F CA 2.085 59.956 58.000 -0.214 0.000 1.348 998 F CB -0.860 37.989 39.000 -0.250 0.000 1.040 998 F HN 0.677 nan 8.300 nan 0.000 0.509 999 A N -0.251 122.592 122.820 0.039 0.000 1.969 999 A HA -0.150 4.089 4.320 -0.134 0.000 0.218 999 A C 2.002 179.589 177.584 0.006 0.000 1.169 999 A CA 1.794 53.839 52.037 0.014 0.000 0.635 999 A CB -0.601 18.411 19.000 0.021 0.000 0.810 999 A HN 0.253 nan 8.150 nan 0.000 0.445 1000 D N 0.125 120.512 120.400 -0.021 0.000 2.117 1000 D HA -0.090 4.470 4.640 -0.134 0.000 0.198 1000 D C 1.859 178.148 176.300 -0.018 0.000 0.982 1000 D CA 1.039 55.025 54.000 -0.023 0.000 0.828 1000 D CB -0.323 40.448 40.800 -0.049 0.000 0.967 1000 D HN 0.512 nan 8.370 nan 0.000 0.464 1001 I N 1.173 121.710 120.570 -0.054 0.000 2.127 1001 I HA -0.283 3.807 4.170 -0.134 0.000 0.241 1001 I C 2.435 178.581 176.117 0.048 0.000 1.075 1001 I CA 0.993 62.274 61.300 -0.033 0.000 1.334 1001 I CB -0.189 37.723 38.000 -0.146 0.000 1.040 1001 I HN -0.104 nan 8.210 nan 0.000 0.405 1002 S N 0.010 115.723 115.700 0.022 0.000 2.359 1002 S HA -0.255 4.135 4.470 -0.134 0.000 0.224 1002 S C 2.207 176.958 174.600 0.251 0.000 1.035 1002 S CA 1.689 59.953 58.200 0.107 0.000 1.018 1002 S CB -0.338 62.817 63.200 -0.076 0.000 0.876 1002 S HN 0.284 nan 8.310 nan 0.000 0.448 1003 K N 1.178 121.667 120.400 0.148 0.000 2.097 1003 K HA -0.100 4.139 4.320 -0.134 0.000 0.206 1003 K C 1.695 178.357 176.600 0.104 0.000 1.049 1003 K CA 1.453 57.816 56.287 0.128 0.000 0.933 1003 K CB -0.894 31.651 32.500 0.075 0.000 0.717 1003 K HN 0.427 nan 8.250 nan 0.000 0.442 1004 D N 0.176 120.627 120.400 0.084 0.000 2.144 1004 D HA -0.040 4.520 4.640 -0.134 0.000 0.199 1004 D C 1.888 178.240 176.300 0.087 0.000 0.984 1004 D CA 1.167 55.204 54.000 0.062 0.000 0.834 1004 D CB -0.042 40.779 40.800 0.036 0.000 0.955 1004 D HN 0.288 nan 8.370 nan 0.000 0.465 1005 L N 0.838 122.154 121.223 0.155 0.000 2.109 1005 L HA -0.119 4.141 4.340 -0.134 0.000 0.207 1005 L C 2.593 179.532 176.870 0.115 0.000 1.086 1005 L CA 0.696 55.645 54.840 0.180 0.000 0.760 1005 L CB -0.314 41.937 42.059 0.320 0.000 0.910 1005 L HN -0.109 nan 8.230 nan 0.000 0.437 1006 E N 0.260 120.537 120.200 0.129 0.000 2.070 1006 E HA -0.318 3.951 4.350 -0.134 0.000 0.197 1006 E C 2.547 179.143 176.600 -0.007 0.000 1.004 1006 E CA 1.778 58.180 56.400 0.002 0.000 0.805 1006 E CB -0.701 29.024 29.700 0.041 0.000 0.744 1006 E HN 0.681 nan 8.360 nan 0.000 0.451 1007 K N 0.293 120.706 120.400 0.021 0.000 2.103 1007 K HA -0.114 4.126 4.320 -0.134 0.000 0.207 1007 K C 2.134 178.730 176.600 -0.006 0.000 1.048 1007 K CA 2.121 58.411 56.287 0.005 0.000 0.930 1007 K CB -0.807 31.701 32.500 0.012 0.000 0.716 1007 K HN 0.429 nan 8.250 nan 0.000 0.444 1008 M N -1.164 118.435 119.600 -0.000 0.000 2.236 1008 M HA 0.083 4.483 4.480 -0.134 0.000 0.266 1008 M C 2.571 178.852 176.300 -0.032 0.000 1.070 1008 M CA 1.453 56.746 55.300 -0.011 0.000 1.137 1008 M CB -0.112 32.488 32.600 0.001 0.000 1.378 1008 M HN 0.364 nan 8.290 nan 0.000 0.426 1009 M N 0.389 119.962 119.600 -0.046 0.000 2.229 1009 M HA -0.078 4.322 4.480 -0.134 0.000 0.264 1009 M C 1.828 178.082 176.300 -0.077 0.000 1.063 1009 M CA 1.423 56.674 55.300 -0.081 0.000 1.114 1009 M CB -0.322 32.198 32.600 -0.134 0.000 1.387 1009 M HN 0.011 nan 8.290 nan 0.000 0.420 1010 V N 0.624 120.501 119.914 -0.062 0.000 2.427 1010 V HA -0.227 3.813 4.120 -0.134 0.000 0.248 1010 V C 2.641 178.710 176.094 -0.042 0.000 1.051 1010 V CA 2.210 64.479 62.300 -0.052 0.000 1.048 1010 V CB -1.110 30.689 31.823 -0.040 0.000 0.666 1010 V HN 0.644 nan 8.190 nan 0.000 0.456 1011 K N -0.466 119.912 120.400 -0.036 0.000 2.365 1011 K HA -0.095 4.144 4.320 -0.134 0.000 0.199 1011 K C 2.188 178.766 176.600 -0.037 0.000 1.045 1011 K CA 1.297 57.565 56.287 -0.032 0.000 0.962 1011 K CB -0.443 32.041 32.500 -0.026 0.000 0.759 1011 K HN 0.483 nan 8.250 nan 0.000 0.469 1012 R N -1.286 119.186 120.500 -0.046 0.000 2.191 1012 R HA 0.274 4.533 4.340 -0.134 0.000 0.196 1012 R C 1.946 178.214 176.300 -0.053 0.000 0.991 1012 R CA 0.725 56.795 56.100 -0.050 0.000 1.075 1012 R CB -0.209 30.056 30.300 -0.058 0.000 1.040 1012 R HN 0.783 nan 8.270 nan 0.000 0.526 1013 R N 0.000 120.464 120.500 -0.061 0.000 2.786 1013 R HA 0.000 4.259 4.340 -0.134 0.000 0.208 1013 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 1013 R CB 0.000 30.255 30.300 -0.076 0.000 0.687 1013 R HN 0.000 nan 8.270 nan 0.000 0.535