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 2x2l_1_A DATA FIRST_RESID 700 DATA SEQUENCE GPLSLSVDAF KILXXPKWEF PRKNLVLGKT LGEGEFGKVV KATAFHLKGR DATA SEQUENCE AGYTTVAVKM LKENASPSEL RDLLSEFNVL KQVNHPHVIK LYGACSQDGP DATA SEQUENCE LLLIVEYAKY GSLRGFLRES RKVXXXXXXX XXXXXXXXXX XXXXRALTMG DATA SEQUENCE DLISFAWQIS QGMQYLAEMK LVHRDLAARN ILVAEGRKMK ISDFGLSRDV DATA SEQUENCE YEEDSXVKRS QGRIPVKWMA IESLFDHIYT TQSDVWSFGV LLWEIVTLGG DATA SEQUENCE NPYPGIPPER LFNLLKTGHR MERPDNCSEE MYRLMLQCWK QEPDKRPVFA DATA SEQUENCE DISKDLEKMM V 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 3.962 3.960 0.003 0.000 0.244 700 G C 0.000 174.900 174.900 -0.001 0.000 0.946 700 G CA 0.000 45.100 45.100 0.000 0.000 0.502 701 P HA -0.044 nan 4.420 nan 0.000 0.216 701 P C 2.034 179.329 177.300 -0.009 0.000 1.150 701 P CA 0.638 63.733 63.100 -0.008 0.000 0.843 701 P CB 0.253 31.944 31.700 -0.014 0.000 0.787 702 L N 0.034 121.249 121.223 -0.013 0.000 2.023 702 L HA -0.097 4.245 4.340 0.003 0.000 0.205 702 L C 2.279 179.149 176.870 0.001 0.000 1.073 702 L CA 2.327 57.158 54.840 -0.015 0.000 0.745 702 L CB -1.653 40.391 42.059 -0.024 0.000 0.900 702 L HN -0.008 nan 8.230 nan 0.000 0.435 703 S N -0.823 114.881 115.700 0.007 0.000 2.400 703 S HA -0.220 4.252 4.470 0.003 0.000 0.232 703 S C 2.100 176.717 174.600 0.027 0.000 1.025 703 S CA 1.566 59.777 58.200 0.018 0.000 0.993 703 S CB -1.055 62.154 63.200 0.015 0.000 0.808 703 S HN 0.487 nan 8.310 nan 0.000 0.478 704 L N 1.232 122.468 121.223 0.022 0.000 2.017 704 L HA -0.089 4.253 4.340 0.003 0.000 0.208 704 L C 2.961 179.857 176.870 0.043 0.000 1.073 704 L CA 1.544 56.401 54.840 0.028 0.000 0.745 704 L CB -0.845 41.225 42.059 0.019 0.000 0.894 704 L HN 0.361 nan 8.230 nan 0.000 0.432 705 S N -0.584 115.137 115.700 0.035 0.000 2.382 705 S HA -0.143 4.329 4.470 0.003 0.000 0.228 705 S C 1.984 176.646 174.600 0.102 0.000 1.027 705 S CA 1.143 59.373 58.200 0.051 0.000 0.991 705 S CB -0.192 63.012 63.200 0.006 0.000 0.823 705 S HN 0.168 nan 8.310 nan 0.000 0.469 706 V N 1.903 121.867 119.914 0.084 0.000 2.379 706 V HA -0.148 3.974 4.120 0.003 0.000 0.245 706 V C 2.270 178.464 176.094 0.166 0.000 1.044 706 V CA 1.991 64.369 62.300 0.130 0.000 1.036 706 V CB -0.611 31.258 31.823 0.077 0.000 0.664 706 V HN 0.428 nan 8.190 nan 0.000 0.453 707 D N 0.339 120.803 120.400 0.107 0.000 2.123 707 D HA -0.086 4.555 4.640 0.003 0.000 0.200 707 D C 2.122 178.476 176.300 0.091 0.000 0.976 707 D CA 1.395 55.446 54.000 0.086 0.000 0.831 707 D CB -0.113 40.720 40.800 0.055 0.000 0.974 707 D HN 0.328 nan 8.370 nan 0.000 0.469 708 A N -0.491 122.390 122.820 0.102 0.000 1.933 708 A HA -0.106 4.216 4.320 0.003 0.000 0.218 708 A C 2.132 179.805 177.584 0.147 0.000 1.175 708 A CA 1.109 53.208 52.037 0.102 0.000 0.628 708 A CB -1.097 17.959 19.000 0.093 0.000 0.814 708 A HN 0.408 nan 8.150 nan 0.000 0.444 709 F N 1.159 121.138 119.950 0.050 0.000 2.146 709 F HA -0.026 4.503 4.527 0.003 0.000 0.298 709 F C 2.554 178.398 175.800 0.074 0.000 1.096 709 F CA 2.276 60.322 58.000 0.076 0.000 1.275 709 F CB -0.413 38.639 39.000 0.087 0.000 1.008 709 F HN 0.238 nan 8.300 nan 0.000 0.480 710 K N 0.491 120.918 120.400 0.046 0.000 2.362 710 K HA 0.156 4.478 4.320 0.003 0.000 0.200 710 K C 1.882 178.439 176.600 -0.072 0.000 1.046 710 K CA 1.491 57.744 56.287 -0.055 0.000 0.952 710 K CB -2.023 30.501 32.500 0.041 0.000 0.753 710 K HN 0.460 nan 8.250 nan 0.000 0.466 711 I N -0.495 120.053 120.570 -0.037 0.000 3.265 711 I HA 0.425 4.597 4.170 0.003 0.000 0.282 711 I C 1.541 177.634 176.117 -0.040 0.000 1.207 711 I CA 0.173 61.458 61.300 -0.025 0.000 1.449 711 I CB -0.561 37.442 38.000 0.005 0.000 1.121 711 I HN 0.443 nan 8.210 nan 0.000 0.442 716 K N -0.756 119.566 120.400 -0.131 0.000 2.551 716 K HA 0.273 4.595 4.320 0.003 0.000 0.204 716 K C 0.158 176.534 176.600 -0.374 0.000 1.033 716 K CA 0.123 56.258 56.287 -0.253 0.000 1.187 716 K CB -0.619 31.641 32.500 -0.399 0.000 0.900 716 K HN 0.327 nan 8.250 nan 0.000 0.499 717 W N 0.806 122.191 121.300 0.142 0.000 3.013 717 W HA 0.221 4.883 4.660 0.003 0.000 0.280 717 W C 0.287 176.953 176.519 0.244 0.000 1.249 717 W CA -0.697 56.786 57.345 0.230 0.000 1.577 717 W CB 0.575 30.248 29.460 0.355 0.000 1.057 717 W HN 0.088 nan 8.180 nan 0.000 0.613 718 E N 1.095 121.501 120.200 0.344 0.000 2.354 718 E HA 0.209 4.561 4.350 0.003 0.000 0.269 718 E C -1.290 175.474 176.600 0.274 0.000 1.036 718 E CA -0.309 56.249 56.400 0.263 0.000 0.876 718 E CB 0.392 30.179 29.700 0.145 0.000 1.009 718 E HN -0.067 nan 8.360 nan 0.000 0.416 719 F N 4.711 124.717 119.950 0.092 0.000 2.556 719 F HA 0.512 5.041 4.527 0.003 0.000 0.314 719 F C -2.357 173.474 175.800 0.053 0.000 1.106 719 F CA -2.659 55.380 58.000 0.066 0.000 0.911 719 F CB 1.793 40.843 39.000 0.084 0.000 1.190 719 F HN 0.386 nan 8.300 nan 0.000 0.448 720 P HA 0.101 nan 4.420 nan 0.000 0.267 720 P C 0.620 177.748 177.300 -0.287 0.000 1.209 720 P CA 0.043 62.898 63.100 -0.408 0.000 0.763 720 P CB 0.971 32.412 31.700 -0.432 0.000 0.816 721 R N 3.383 123.847 120.500 -0.060 0.000 2.127 721 R HA -0.145 4.197 4.340 0.003 0.000 0.238 721 R C 2.148 178.462 176.300 0.023 0.000 1.134 721 R CA 2.151 58.274 56.100 0.038 0.000 0.975 721 R CB -1.356 28.971 30.300 0.045 0.000 0.865 721 R HN 0.611 nan 8.270 nan 0.000 0.447 722 K N -0.454 119.925 120.400 -0.036 0.000 2.209 722 K HA 0.034 4.356 4.320 0.003 0.000 0.204 722 K C 1.506 178.110 176.600 0.007 0.000 1.048 722 K CA 1.666 57.941 56.287 -0.021 0.000 0.940 722 K CB -1.110 31.364 32.500 -0.043 0.000 0.729 722 K HN 0.573 nan 8.250 nan 0.000 0.451 723 N N 0.153 118.836 118.700 -0.028 0.000 2.398 723 N HA 0.209 4.951 4.740 0.003 0.000 0.188 723 N C -0.377 175.385 175.510 0.419 0.000 1.122 723 N CA 0.031 53.151 53.050 0.118 0.000 0.866 723 N CB -0.035 38.378 38.487 -0.124 0.000 0.970 723 N HN 0.340 nan 8.380 nan 0.000 0.462 724 L N 0.706 122.151 121.223 0.371 0.000 2.307 724 L HA 0.483 4.825 4.340 0.003 0.000 0.284 724 L C -0.936 176.060 176.870 0.210 0.000 1.023 724 L CA -0.715 54.345 54.840 0.367 0.000 0.810 724 L CB 1.707 43.986 42.059 0.365 0.000 1.231 724 L HN -0.275 nan 8.230 nan 0.000 0.423 725 V N 6.184 126.200 119.914 0.171 0.000 2.444 725 V HA 0.430 4.552 4.120 0.003 0.000 0.294 725 V C 0.015 176.134 176.094 0.042 0.000 1.022 725 V CA -0.675 61.677 62.300 0.087 0.000 0.850 725 V CB 1.511 33.368 31.823 0.057 0.000 0.992 725 V HN 0.608 nan 8.190 nan 0.000 0.426 726 L N 4.100 125.341 121.223 0.030 0.000 2.375 726 L HA 0.830 5.172 4.340 0.003 0.000 0.271 726 L C 0.973 177.836 176.870 -0.011 0.000 1.107 726 L CA 0.146 54.993 54.840 0.011 0.000 0.806 726 L CB 0.970 43.040 42.059 0.018 0.000 1.146 726 L HN 0.781 nan 8.230 nan 0.000 0.447 727 G N 1.145 109.932 108.800 -0.021 0.000 3.247 727 G HA2 0.352 4.314 3.960 0.003 0.000 0.199 727 G HA3 0.352 4.314 3.960 0.003 0.000 0.199 727 G C -1.091 173.796 174.900 -0.021 0.000 1.172 727 G CA -0.709 44.372 45.100 -0.032 0.000 0.844 727 G HN 0.624 nan 8.290 nan 0.000 0.619 728 K N -0.212 120.175 120.400 -0.023 0.000 2.336 728 K HA 0.337 4.659 4.320 0.003 0.000 0.262 728 K C -0.528 176.073 176.600 0.002 0.000 0.992 728 K CA 0.095 56.377 56.287 -0.008 0.000 0.927 728 K CB 0.276 32.773 32.500 -0.004 0.000 0.956 728 K HN 0.176 nan 8.250 nan 0.000 0.495 729 T N 2.633 117.190 114.554 0.006 0.000 2.851 729 T HA 0.133 4.485 4.350 0.003 0.000 0.298 729 T C 1.077 175.789 174.700 0.020 0.000 0.977 729 T CA -0.428 61.677 62.100 0.009 0.000 1.126 729 T CB 0.397 69.267 68.868 0.004 0.000 0.916 729 T HN 0.519 nan 8.240 nan 0.000 0.529 730 L N 2.087 123.327 121.223 0.028 0.000 2.357 730 L HA 0.404 4.746 4.340 0.003 0.000 0.211 730 L C 1.311 178.195 176.870 0.024 0.000 1.075 730 L CA -0.003 54.863 54.840 0.045 0.000 0.830 730 L CB 0.136 42.241 42.059 0.078 0.000 0.996 730 L HN 0.764 nan 8.230 nan 0.000 0.467 731 G N -0.696 108.106 108.800 0.004 0.000 2.616 731 G HA2 0.493 4.455 3.960 0.003 0.000 0.294 731 G HA3 0.493 4.455 3.960 0.003 0.000 0.294 731 G C -1.328 173.553 174.900 -0.032 0.000 1.489 731 G CA -0.432 44.661 45.100 -0.012 0.000 0.836 731 G HN -0.050 nan 8.290 nan 0.000 0.527 732 E N -1.098 119.081 120.200 -0.036 0.000 2.780 732 E HA 0.790 5.142 4.350 0.003 0.000 0.152 732 E C 0.708 177.276 176.600 -0.054 0.000 0.820 732 E CA -0.048 56.323 56.400 -0.049 0.000 0.902 732 E CB 1.890 31.573 29.700 -0.029 0.000 2.035 732 E HN 1.634 nan 8.360 nan 0.000 0.384 733 G N -0.266 108.510 108.800 -0.040 0.000 2.545 733 G HA2 0.053 4.015 3.960 0.003 0.000 0.211 733 G HA3 0.053 4.015 3.960 0.003 0.000 0.211 733 G C -0.734 174.152 174.900 -0.023 0.000 1.167 733 G CA -0.200 44.881 45.100 -0.033 0.000 1.151 733 G HN 0.683 nan 8.290 nan 0.000 0.581 734 E N -0.562 119.627 120.200 -0.018 0.000 2.227 734 E HA 0.810 5.162 4.350 0.003 0.000 0.282 734 E C 0.726 177.390 176.600 0.108 0.000 1.015 734 E CA 0.031 56.451 56.400 0.033 0.000 0.823 734 E CB 1.010 30.725 29.700 0.026 0.000 1.081 734 E HN 2.357 nan 8.360 nan 0.000 0.396 735 F N 0.813 120.740 119.950 -0.038 0.000 2.519 735 F HA -0.196 4.333 4.527 0.004 0.000 0.716 735 F C 0.489 176.271 175.800 -0.030 0.000 0.487 735 F CA 2.725 60.702 58.000 -0.038 0.000 0.842 735 F CB -1.238 37.733 39.000 -0.049 0.000 1.683 735 F HN 1.346 nan 8.300 nan 0.000 0.271 736 G N 0.932 109.516 108.800 -0.359 0.000 2.866 736 G HA2 0.548 4.510 3.960 0.003 0.000 0.289 736 G HA3 0.548 4.510 3.960 0.003 0.000 0.289 736 G C -1.533 173.237 174.900 -0.216 0.000 1.396 736 G CA -0.352 44.532 45.100 -0.360 0.000 0.848 736 G HN 0.452 nan 8.290 nan 0.000 0.515 737 K N -0.634 119.673 120.400 -0.155 0.000 2.203 737 K HA 0.684 5.006 4.320 0.003 0.000 0.251 737 K C -1.300 175.239 176.600 -0.100 0.000 0.944 737 K CA -0.578 55.651 56.287 -0.097 0.000 0.829 737 K CB 2.265 34.736 32.500 -0.049 0.000 1.125 737 K HN 0.205 nan 8.250 nan 0.000 0.430 738 V N 4.515 124.388 119.914 -0.068 0.000 2.444 738 V HA 0.319 4.441 4.120 0.003 0.000 0.294 738 V C -0.608 175.485 176.094 -0.002 0.000 1.022 738 V CA -0.851 61.427 62.300 -0.037 0.000 0.850 738 V CB 1.498 33.301 31.823 -0.034 0.000 0.992 738 V HN 0.599 nan 8.190 nan 0.000 0.426 739 V N 2.195 122.114 119.914 0.008 0.000 2.667 739 V HA 0.647 4.769 4.120 0.003 0.000 0.308 739 V C -0.129 175.979 176.094 0.023 0.000 1.048 739 V CA -1.153 61.155 62.300 0.014 0.000 0.928 739 V CB 1.641 33.467 31.823 0.005 0.000 1.004 739 V HN 0.788 nan 8.190 nan 0.000 0.444 740 K N 2.116 122.521 120.400 0.008 0.000 2.382 740 K HA 0.655 4.976 4.320 0.003 0.000 0.275 740 K C -0.078 176.483 176.600 -0.065 0.000 1.009 740 K CA 0.556 56.812 56.287 -0.052 0.000 0.970 740 K CB 0.875 33.305 32.500 -0.118 0.000 0.934 740 K HN 1.231 nan 8.250 nan 0.000 0.479 741 A N 2.024 124.792 122.820 -0.086 0.000 2.583 741 A HA 0.586 4.908 4.320 0.003 0.000 0.289 741 A C -1.199 176.345 177.584 -0.067 0.000 1.151 741 A CA -0.649 51.358 52.037 -0.049 0.000 0.695 741 A CB 2.037 21.039 19.000 0.003 0.000 1.290 741 A HN 0.590 nan 8.150 nan 0.000 0.419 742 T N -0.609 113.943 114.554 -0.004 0.000 2.912 742 T HA 0.684 5.036 4.350 0.003 0.000 0.299 742 T C -1.059 173.760 174.700 0.198 0.000 1.052 742 T CA 0.314 62.446 62.100 0.053 0.000 0.996 742 T CB 1.235 70.095 68.868 -0.014 0.000 1.070 742 T HN 1.946 nan 8.240 nan 0.000 0.465 743 A N 3.772 126.717 122.820 0.209 0.000 2.330 743 A HA 0.742 5.064 4.320 0.003 0.000 0.313 743 A C -1.090 176.686 177.584 0.319 0.000 1.124 743 A CA -0.632 51.546 52.037 0.235 0.000 0.774 743 A CB 0.651 19.532 19.000 -0.198 0.000 1.198 743 A HN 0.816 nan 8.150 nan 0.000 0.465 744 F N 3.338 123.426 119.950 0.229 0.000 2.420 744 F HA 0.377 4.906 4.527 0.003 0.000 0.352 744 F C 1.020 176.907 175.800 0.145 0.000 1.108 744 F CA 0.658 58.581 58.000 -0.129 0.000 1.162 744 F CB 0.085 38.878 39.000 -0.345 0.000 1.118 744 F HN 0.874 nan 8.300 nan 0.000 0.510 745 H N 5.238 123.886 119.070 -0.702 0.000 2.680 745 H HA -0.208 4.350 4.556 0.003 0.000 0.328 745 H C -1.450 173.846 175.328 -0.054 0.000 1.139 745 H CA -0.050 55.703 56.048 -0.491 0.000 1.124 745 H CB -0.491 28.938 29.762 -0.555 0.000 1.584 745 H HN 0.621 nan 8.280 nan 0.000 0.410 746 L N 3.963 125.120 121.223 -0.110 0.000 2.257 746 L HA 0.227 4.569 4.340 0.003 0.000 0.290 746 L C 0.547 177.300 176.870 -0.196 0.000 1.044 746 L CA 0.021 54.774 54.840 -0.146 0.000 0.810 746 L CB 0.751 42.585 42.059 -0.375 0.000 1.193 746 L HN 0.390 nan 8.230 nan 0.000 0.425 747 K N 5.143 125.450 120.400 -0.154 0.000 3.540 747 K HA -0.249 4.073 4.320 0.003 0.000 0.274 747 K C 0.971 177.491 176.600 -0.134 0.000 0.890 747 K CA 0.676 56.884 56.287 -0.131 0.000 0.701 747 K CB -1.635 30.838 32.500 -0.046 0.000 1.523 747 K HN 1.239 nan 8.250 nan 0.000 0.450 748 G N 0.005 108.686 108.800 -0.199 0.000 2.225 748 G HA2 -0.356 3.606 3.960 0.003 0.000 0.254 748 G HA3 -0.356 3.606 3.960 0.003 0.000 0.254 748 G C -0.056 174.834 174.900 -0.016 0.000 0.988 748 G CA 0.409 45.460 45.100 -0.082 0.000 0.625 748 G HN 0.450 nan 8.290 nan 0.000 0.527 749 R N 1.107 121.575 120.500 -0.054 0.000 2.216 749 R HA 0.647 4.989 4.340 0.003 0.000 0.332 749 R C 0.767 177.050 176.300 -0.028 0.000 1.056 749 R CA 0.216 56.290 56.100 -0.044 0.000 0.901 749 R CB 1.164 31.411 30.300 -0.087 0.000 1.039 749 R HN 0.554 nan 8.270 nan 0.000 0.456 750 A N 2.950 125.740 122.820 -0.049 0.000 2.498 750 A HA 0.469 4.791 4.320 0.003 0.000 0.239 750 A C 1.102 178.562 177.584 -0.207 0.000 1.068 750 A CA 0.733 52.682 52.037 -0.146 0.000 0.766 750 A CB -0.295 18.639 19.000 -0.111 0.000 1.003 750 A HN 0.934 nan 8.150 nan 0.000 0.497 751 G N 0.628 109.188 108.800 -0.400 0.000 2.598 751 G HA2 -0.184 3.778 3.960 0.003 0.000 0.244 751 G HA3 -0.184 3.778 3.960 0.003 0.000 0.244 751 G C -0.310 174.377 174.900 -0.353 0.000 1.302 751 G CA 0.260 45.172 45.100 -0.313 0.000 0.903 751 G HN 1.091 nan 8.290 nan 0.000 0.575 752 Y N 0.911 121.244 120.300 0.055 0.000 2.299 752 Y HA 0.562 5.115 4.550 0.005 0.000 0.326 752 Y C 1.126 177.013 175.900 -0.021 0.000 1.164 752 Y CA 0.423 58.564 58.100 0.069 0.000 1.234 752 Y CB 1.877 40.404 38.460 0.112 0.000 1.219 752 Y HN 0.549 nan 8.280 nan 0.000 0.497 753 T N 1.895 116.505 114.554 0.093 0.000 2.824 753 T HA 0.248 4.600 4.350 0.003 0.000 0.282 753 T C -0.320 174.366 174.700 -0.023 0.000 0.993 753 T CA -0.938 61.151 62.100 -0.019 0.000 0.967 753 T CB 0.998 69.768 68.868 -0.164 0.000 0.960 753 T HN 0.480 nan 8.240 nan 0.000 0.441 754 T N 3.544 118.077 114.554 -0.036 0.000 2.834 754 T HA 0.470 4.822 4.350 0.003 0.000 0.298 754 T C 0.504 175.167 174.700 -0.061 0.000 0.966 754 T CA -0.406 61.632 62.100 -0.104 0.000 1.141 754 T CB 0.075 68.834 68.868 -0.181 0.000 0.905 754 T HN 0.601 nan 8.240 nan 0.000 0.535 755 V N 0.232 120.109 119.914 -0.062 0.000 3.167 755 V HA 1.033 5.155 4.120 0.003 0.000 0.310 755 V C -0.563 175.591 176.094 0.100 0.000 1.207 755 V CA -1.594 60.751 62.300 0.075 0.000 1.059 755 V CB 1.699 33.533 31.823 0.018 0.000 1.079 755 V HN 0.940 nan 8.190 nan 0.000 0.446 756 A N 0.589 123.526 122.820 0.196 0.000 2.340 756 A HA 0.904 5.226 4.320 0.003 0.000 0.331 756 A C -0.862 176.782 177.584 0.100 0.000 1.140 756 A CA -0.750 51.381 52.037 0.156 0.000 0.801 756 A CB 1.807 20.927 19.000 0.200 0.000 1.234 756 A HN 1.419 nan 8.150 nan 0.000 0.469 757 V N 2.290 122.240 119.914 0.060 0.000 2.443 757 V HA 0.342 4.464 4.120 0.003 0.000 0.293 757 V C -0.097 176.001 176.094 0.007 0.000 1.021 757 V CA -0.553 61.768 62.300 0.035 0.000 0.848 757 V CB 1.484 33.326 31.823 0.032 0.000 0.998 757 V HN 0.924 nan 8.190 nan 0.000 0.424 758 K N 6.555 126.949 120.400 -0.009 0.000 2.211 758 K HA 0.795 5.117 4.320 0.003 0.000 0.275 758 K C -0.350 176.222 176.600 -0.047 0.000 1.024 758 K CA -0.360 55.893 56.287 -0.057 0.000 0.887 758 K CB 0.904 33.361 32.500 -0.072 0.000 1.084 758 K HN 0.807 nan 8.250 nan 0.000 0.463 759 M N 2.089 121.654 119.600 -0.058 0.000 2.716 759 M HA 0.413 4.895 4.480 0.003 0.000 0.278 759 M C -1.300 174.993 176.300 -0.012 0.000 1.281 759 M CA -1.167 54.122 55.300 -0.019 0.000 0.814 759 M CB 1.078 33.675 32.600 -0.005 0.000 1.719 759 M HN 0.252 nan 8.290 nan 0.000 0.457 760 L N 2.295 123.538 121.223 0.034 0.000 2.410 760 L HA 0.390 4.731 4.340 0.003 0.000 0.273 760 L C 0.906 177.792 176.870 0.027 0.000 1.152 760 L CA -0.045 54.830 54.840 0.058 0.000 0.855 760 L CB 0.575 42.673 42.059 0.065 0.000 1.129 760 L HN 0.988 nan 8.230 nan 0.000 0.463 761 K N 2.172 122.587 120.400 0.025 0.000 2.159 761 K HA 0.170 4.492 4.320 0.003 0.000 0.242 761 K C 0.424 177.037 176.600 0.020 0.000 1.043 761 K CA 0.026 56.321 56.287 0.013 0.000 0.856 761 K CB -0.028 32.478 32.500 0.011 0.000 1.072 761 K HN 0.688 nan 8.250 nan 0.000 0.514 762 E N 0.773 120.982 120.200 0.015 0.000 2.384 762 E HA 0.186 4.538 4.350 0.003 0.000 0.266 762 E C -0.374 176.236 176.600 0.018 0.000 1.012 762 E CA 0.020 56.429 56.400 0.015 0.000 0.901 762 E CB 0.088 29.794 29.700 0.011 0.000 0.967 762 E HN 0.757 nan 8.360 nan 0.000 0.435 763 N N -0.936 117.774 118.700 0.017 0.000 2.816 763 N HA -0.131 4.611 4.740 0.003 0.000 0.247 763 N C -0.337 175.185 175.510 0.019 0.000 1.100 763 N CA 0.871 53.931 53.050 0.016 0.000 0.687 763 N CB -1.905 36.590 38.487 0.013 0.000 1.003 763 N HN 1.120 nan 8.380 nan 0.000 0.554 764 A N 0.034 122.868 122.820 0.024 0.000 2.425 764 A HA 0.537 4.859 4.320 0.003 0.000 0.249 764 A C 0.998 178.592 177.584 0.017 0.000 1.084 764 A CA 0.361 52.416 52.037 0.030 0.000 0.781 764 A CB 0.378 19.403 19.000 0.041 0.000 1.019 764 A HN 0.580 nan 8.150 nan 0.000 0.490 765 S N 2.123 117.830 115.700 0.012 0.000 2.652 765 S HA 0.484 4.956 4.470 0.003 0.000 0.270 765 S C -2.012 172.579 174.600 -0.015 0.000 1.243 765 S CA -1.053 57.146 58.200 -0.002 0.000 0.999 765 S CB 0.829 64.026 63.200 -0.004 0.000 0.973 765 S HN 0.410 nan 8.310 nan 0.000 0.544 766 P HA -0.097 nan 4.420 nan 0.000 0.216 766 P C 1.678 178.942 177.300 -0.060 0.000 1.150 766 P CA 1.277 64.357 63.100 -0.033 0.000 0.843 766 P CB -0.086 31.598 31.700 -0.027 0.000 0.787 767 S N -0.919 114.744 115.700 -0.061 0.000 2.383 767 S HA -0.202 4.270 4.470 0.003 0.000 0.229 767 S C 1.729 176.238 174.600 -0.153 0.000 1.030 767 S CA 1.453 59.596 58.200 -0.095 0.000 1.002 767 S CB -0.583 62.575 63.200 -0.070 0.000 0.829 767 S HN 0.239 nan 8.310 nan 0.000 0.467 768 E N 0.113 120.251 120.200 -0.105 0.000 2.122 768 E HA -0.012 4.340 4.350 0.003 0.000 0.190 768 E C 1.989 178.489 176.600 -0.166 0.000 0.977 768 E CA 0.673 57.003 56.400 -0.117 0.000 0.820 768 E CB -0.202 29.545 29.700 0.077 0.000 0.770 768 E HN 0.330 nan 8.360 nan 0.000 0.462 769 L N 1.642 122.812 121.223 -0.089 0.000 1.989 769 L HA -0.178 4.164 4.340 0.003 0.000 0.211 769 L C 2.307 179.081 176.870 -0.161 0.000 1.071 769 L CA 1.776 56.563 54.840 -0.089 0.000 0.749 769 L CB -0.368 41.660 42.059 -0.051 0.000 0.890 769 L HN -0.023 nan 8.230 nan 0.000 0.431 770 R N -0.150 120.250 120.500 -0.166 0.000 2.112 770 R HA -0.224 4.118 4.340 0.003 0.000 0.242 770 R C 1.923 178.050 176.300 -0.289 0.000 1.137 770 R CA 2.336 58.324 56.100 -0.187 0.000 0.944 770 R CB -0.787 29.421 30.300 -0.152 0.000 0.857 770 R HN 0.482 nan 8.270 nan 0.000 0.435 771 D N 0.495 120.615 120.400 -0.467 0.000 2.144 771 D HA -0.165 4.477 4.640 0.003 0.000 0.199 771 D C 1.817 177.641 176.300 -0.793 0.000 0.984 771 D CA 0.682 54.221 54.000 -0.768 0.000 0.834 771 D CB -0.235 39.775 40.800 -1.316 0.000 0.955 771 D HN 0.148 nan 8.370 nan 0.000 0.465 772 L N 0.265 121.134 121.223 -0.590 0.000 2.056 772 L HA -0.057 4.285 4.340 0.003 0.000 0.207 772 L C 2.092 178.939 176.870 -0.039 0.000 1.078 772 L CA 1.318 56.166 54.840 0.012 0.000 0.749 772 L CB -0.429 41.748 42.059 0.196 0.000 0.901 772 L HN 0.009 nan 8.230 nan 0.000 0.433 773 L N -1.706 119.425 121.223 -0.153 0.000 2.141 773 L HA -0.143 4.199 4.340 0.003 0.000 0.209 773 L C 2.626 179.443 176.870 -0.089 0.000 1.094 773 L CA 1.217 55.951 54.840 -0.176 0.000 0.763 773 L CB -0.604 41.298 42.059 -0.261 0.000 0.908 773 L HN 0.256 nan 8.230 nan 0.000 0.437 774 S N -0.289 115.342 115.700 -0.113 0.000 2.368 774 S HA -0.228 4.244 4.470 0.003 0.000 0.224 774 S C 1.955 176.529 174.600 -0.044 0.000 1.029 774 S CA 1.536 59.678 58.200 -0.096 0.000 0.988 774 S CB -0.030 63.090 63.200 -0.134 0.000 0.838 774 S HN 0.501 nan 8.310 nan 0.000 0.462 775 E N -0.348 119.861 120.200 0.014 0.000 2.085 775 E HA -0.189 4.163 4.350 0.003 0.000 0.194 775 E C 1.809 178.459 176.600 0.085 0.000 0.994 775 E CA 1.411 57.881 56.400 0.116 0.000 0.801 775 E CB -0.401 29.456 29.700 0.262 0.000 0.743 775 E HN 0.551 nan 8.360 nan 0.000 0.453 776 F N 2.297 122.184 119.950 -0.105 0.000 2.102 776 F HA -0.179 4.350 4.527 0.004 0.000 0.298 776 F C 2.037 177.700 175.800 -0.229 0.000 1.105 776 F CA 1.957 59.852 58.000 -0.176 0.000 1.239 776 F CB -0.828 38.064 39.000 -0.181 0.000 0.991 776 F HN 0.125 nan 8.300 nan 0.000 0.474 777 N N 0.277 118.818 118.700 -0.266 0.000 2.120 777 N HA -0.161 4.581 4.740 0.003 0.000 0.188 777 N C 1.909 177.235 175.510 -0.307 0.000 1.024 777 N CA 1.765 54.603 53.050 -0.354 0.000 0.852 777 N CB -0.169 38.202 38.487 -0.193 0.000 1.003 777 N HN 0.269 nan 8.380 nan 0.000 0.424 778 V N 1.976 121.763 119.914 -0.213 0.000 2.237 778 V HA -0.202 3.920 4.120 0.003 0.000 0.245 778 V C 2.586 178.484 176.094 -0.327 0.000 1.046 778 V CA 1.274 63.449 62.300 -0.208 0.000 1.007 778 V CB -0.553 31.208 31.823 -0.103 0.000 0.638 778 V HN 0.302 nan 8.190 nan 0.000 0.445 779 L N -0.366 120.637 121.223 -0.366 0.000 2.129 779 L HA -0.247 4.095 4.340 0.003 0.000 0.212 779 L C 2.492 179.102 176.870 -0.433 0.000 1.087 779 L CA 1.641 56.230 54.840 -0.419 0.000 0.757 779 L CB -0.689 41.192 42.059 -0.296 0.000 0.896 779 L HN 0.352 nan 8.230 nan 0.000 0.434 780 K N -0.131 119.910 120.400 -0.597 0.000 2.209 780 K HA -0.196 4.126 4.320 0.003 0.000 0.204 780 K C 1.906 178.373 176.600 -0.223 0.000 1.048 780 K CA 1.181 57.057 56.287 -0.686 0.000 0.940 780 K CB -0.086 31.864 32.500 -0.917 0.000 0.729 780 K HN 0.480 nan 8.250 nan 0.000 0.451 781 Q N -0.127 119.556 119.800 -0.195 0.000 2.384 781 Q HA 0.109 4.451 4.340 0.003 0.000 0.207 781 Q C -0.081 175.903 176.000 -0.027 0.000 0.904 781 Q CA 0.056 55.811 55.803 -0.080 0.000 0.933 781 Q CB 0.877 29.555 28.738 -0.098 0.000 1.077 781 Q HN -0.038 nan 8.270 nan 0.000 0.522 782 V N 1.882 121.756 119.914 -0.068 0.000 2.547 782 V HA 0.370 4.492 4.120 0.003 0.000 0.299 782 V C -0.601 175.512 176.094 0.031 0.000 1.040 782 V CA -0.677 61.637 62.300 0.025 0.000 0.913 782 V CB 1.768 33.517 31.823 -0.124 0.000 0.992 782 V HN 0.254 nan 8.190 nan 0.000 0.449 783 N N 3.324 122.080 118.700 0.094 0.000 2.578 783 N HA 0.388 5.130 4.740 0.003 0.000 0.282 783 N C -1.547 173.809 175.510 -0.256 0.000 1.119 783 N CA -0.496 52.524 53.050 -0.051 0.000 0.948 783 N CB 1.758 40.240 38.487 -0.009 0.000 1.546 783 N HN 0.863 nan 8.380 nan 0.000 0.525 784 H N 2.145 120.985 119.070 -0.383 0.000 3.114 784 H HA 0.161 4.719 4.556 0.003 0.000 0.325 784 H C -2.409 172.726 175.328 -0.322 0.000 1.206 784 H CA -0.680 55.059 56.048 -0.515 0.000 1.316 784 H CB 2.431 31.663 29.762 -0.883 0.000 1.981 784 H HN 0.203 nan 8.280 nan 0.000 0.527 785 P HA -0.036 nan 4.420 nan 0.000 0.231 785 P C 0.436 177.432 177.300 -0.507 0.000 1.158 785 P CA 1.082 63.855 63.100 -0.544 0.000 0.763 785 P CB 0.203 31.520 31.700 -0.639 0.000 0.805 786 H N -1.407 117.794 119.070 0.219 0.000 2.510 786 H HA 0.366 4.923 4.556 0.003 0.000 0.266 786 H C -0.207 175.201 175.328 0.133 0.000 1.146 786 H CA -0.237 55.917 56.048 0.176 0.000 0.993 786 H CB 0.874 30.727 29.762 0.151 0.000 1.727 786 H HN -0.059 nan 8.280 nan 0.000 0.590 787 V N 1.658 121.684 119.914 0.186 0.000 2.588 787 V HA 0.138 4.260 4.120 0.003 0.000 0.304 787 V C 0.306 176.447 176.094 0.078 0.000 1.042 787 V CA -1.035 61.367 62.300 0.169 0.000 0.877 787 V CB 2.793 34.704 31.823 0.146 0.000 0.996 787 V HN 0.084 nan 8.190 nan 0.000 0.425 788 I N 4.294 124.937 120.570 0.121 0.000 2.919 788 I HA -0.008 4.164 4.170 0.003 0.000 0.303 788 I C 0.517 176.594 176.117 -0.067 0.000 1.221 788 I CA 0.881 62.205 61.300 0.041 0.000 1.444 788 I CB 0.186 38.254 38.000 0.114 0.000 1.331 788 I HN 0.659 nan 8.210 nan 0.000 0.572 789 K N 6.808 127.122 120.400 -0.144 0.000 2.159 789 K HA 0.452 4.774 4.320 0.003 0.000 0.266 789 K C -1.219 175.164 176.600 -0.362 0.000 0.975 789 K CA -0.873 55.264 56.287 -0.250 0.000 0.865 789 K CB 1.085 33.400 32.500 -0.310 0.000 1.087 789 K HN 0.573 nan 8.250 nan 0.000 0.446 790 L N 4.352 125.417 121.223 -0.263 0.000 2.307 790 L HA 0.265 4.607 4.340 0.003 0.000 0.282 790 L C -0.545 176.291 176.870 -0.057 0.000 1.051 790 L CA 0.242 54.981 54.840 -0.167 0.000 0.804 790 L CB 0.961 42.934 42.059 -0.142 0.000 1.197 790 L HN 0.806 nan 8.230 nan 0.000 0.431 791 Y N 3.147 123.581 120.300 0.222 0.000 2.559 791 Y HA 0.589 5.141 4.550 0.003 0.000 0.279 791 Y C 1.298 177.428 175.900 0.383 0.000 1.117 791 Y CA 0.139 58.376 58.100 0.228 0.000 1.263 791 Y CB 0.727 39.198 38.460 0.019 0.000 1.230 791 Y HN 0.721 nan 8.280 nan 0.000 0.528 792 G N -0.434 108.676 108.800 0.515 0.000 2.325 792 G HA2 0.566 4.528 3.960 0.003 0.000 0.295 792 G HA3 0.566 4.528 3.960 0.003 0.000 0.295 792 G C -2.001 173.074 174.900 0.292 0.000 1.274 792 G CA -0.225 45.205 45.100 0.550 0.000 0.857 792 G HN 0.270 nan 8.290 nan 0.000 0.499 793 A N -1.867 121.097 122.820 0.239 0.000 2.594 793 A HA 0.723 5.045 4.320 0.003 0.000 0.291 793 A C -1.131 176.535 177.584 0.137 0.000 1.105 793 A CA -0.238 51.806 52.037 0.011 0.000 0.694 793 A CB 1.249 19.970 19.000 -0.464 0.000 1.291 793 A HN 1.684 nan 8.150 nan 0.000 0.410 794 C N 1.409 120.767 119.300 0.097 0.000 2.319 794 C HA 0.655 5.117 4.460 0.003 0.000 0.323 794 C C 1.312 176.357 174.990 0.092 0.000 1.277 794 C CA 0.154 59.245 59.018 0.123 0.000 1.517 794 C CB 0.550 28.373 27.740 0.138 0.000 2.206 794 C HN 0.968 nan 8.230 nan 0.000 0.486 795 S N 0.261 116.016 115.700 0.091 0.000 2.687 795 S HA 0.111 4.583 4.470 0.003 0.000 0.247 795 S C 1.317 175.954 174.600 0.061 0.000 1.050 795 S CA 0.619 58.887 58.200 0.114 0.000 1.063 795 S CB -0.001 63.291 63.200 0.154 0.000 1.039 795 S HN 0.844 nan 8.310 nan 0.000 0.580 796 Q N 1.768 121.588 119.800 0.034 0.000 2.036 796 Q HA 0.236 4.578 4.340 0.003 0.000 0.195 796 Q C 1.426 177.439 176.000 0.020 0.000 0.971 796 Q CA 1.513 57.324 55.803 0.013 0.000 0.826 796 Q CB -1.552 27.186 28.738 0.000 0.000 0.896 796 Q HN 0.899 nan 8.270 nan 0.000 0.449 797 D N -1.190 119.224 120.400 0.023 0.000 3.010 797 D HA 0.532 5.174 4.640 0.003 0.000 0.347 797 D C 0.464 176.779 176.300 0.026 0.000 1.340 797 D CA 0.588 54.599 54.000 0.020 0.000 0.858 797 D CB -0.041 40.765 40.800 0.011 0.000 1.111 797 D HN 1.086 nan 8.370 nan 0.000 0.482 798 G N 0.362 109.183 108.800 0.034 0.000 2.345 798 G HA2 0.439 4.401 3.960 0.003 0.000 0.285 798 G HA3 0.439 4.401 3.960 0.003 0.000 0.285 798 G C -2.773 172.153 174.900 0.045 0.000 1.297 798 G CA -0.245 44.876 45.100 0.036 0.000 0.875 798 G HN 0.307 nan 8.290 nan 0.000 0.506 799 P HA 0.435 nan 4.420 nan 0.000 0.269 799 P C -0.284 177.046 177.300 0.050 0.000 1.215 799 P CA -0.442 62.684 63.100 0.043 0.000 0.780 799 P CB 0.916 32.637 31.700 0.034 0.000 0.898 800 L N 2.988 124.242 121.223 0.051 0.000 2.455 800 L HA 0.198 4.540 4.340 0.003 0.000 0.272 800 L C -0.641 176.235 176.870 0.009 0.000 1.174 800 L CA 0.461 55.326 54.840 0.042 0.000 0.869 800 L CB -0.715 41.357 42.059 0.021 0.000 1.130 800 L HN 0.214 nan 8.230 nan 0.000 0.474 801 L N 6.481 127.700 121.223 -0.006 0.000 2.436 801 L HA 0.481 4.823 4.340 0.003 0.000 0.268 801 L C -1.010 175.826 176.870 -0.056 0.000 0.974 801 L CA -0.665 54.169 54.840 -0.009 0.000 0.826 801 L CB 1.859 43.938 42.059 0.033 0.000 1.291 801 L HN 0.489 nan 8.230 nan 0.000 0.406 802 L N 4.212 125.398 121.223 -0.060 0.000 2.295 802 L HA 0.559 4.901 4.340 0.003 0.000 0.285 802 L C -0.412 176.464 176.870 0.010 0.000 1.035 802 L CA -0.559 54.236 54.840 -0.074 0.000 0.806 802 L CB 1.952 43.971 42.059 -0.067 0.000 1.214 802 L HN 0.484 nan 8.230 nan 0.000 0.426 803 I N 4.593 125.194 120.570 0.052 0.000 2.297 803 I HA 0.330 4.502 4.170 0.003 0.000 0.291 803 I C 0.129 176.361 176.117 0.191 0.000 1.033 803 I CA -0.561 60.803 61.300 0.105 0.000 1.253 803 I CB 1.258 39.289 38.000 0.053 0.000 1.396 803 I HN 0.380 nan 8.210 nan 0.000 0.476 804 V N 1.853 121.872 119.914 0.175 0.000 3.155 804 V HA 0.506 4.628 4.120 0.003 0.000 0.313 804 V C -0.037 176.176 176.094 0.198 0.000 1.162 804 V CA -1.050 61.304 62.300 0.089 0.000 1.048 804 V CB 1.743 33.588 31.823 0.037 0.000 1.092 804 V HN 0.761 nan 8.190 nan 0.000 0.447 805 E N 0.748 120.953 120.200 0.009 0.000 2.558 805 E HA 0.007 4.359 4.350 0.003 0.000 0.255 805 E C -1.366 175.342 176.600 0.179 0.000 0.968 805 E CA -0.085 56.394 56.400 0.132 0.000 0.939 805 E CB 0.272 29.947 29.700 -0.041 0.000 0.921 805 E HN 0.744 nan 8.360 nan 0.000 0.477 806 Y N 3.605 123.972 120.300 0.111 0.000 2.316 806 Y HA 0.417 4.968 4.550 0.002 0.000 0.331 806 Y C -0.683 175.225 175.900 0.013 0.000 1.083 806 Y CA -0.726 57.403 58.100 0.047 0.000 1.206 806 Y CB 1.083 39.565 38.460 0.036 0.000 1.195 806 Y HN 0.484 nan 8.280 nan 0.000 0.497 807 A N 7.477 129.842 122.820 -0.758 0.000 2.316 807 A HA 0.277 4.599 4.320 0.003 0.000 0.324 807 A C 1.188 178.238 177.584 -0.891 0.000 1.375 807 A CA -0.732 50.944 52.037 -0.600 0.000 0.882 807 A CB 0.338 19.162 19.000 -0.294 0.000 1.152 807 A HN 1.046 nan 8.150 nan 0.000 0.512 808 K N 1.580 121.494 120.400 -0.810 0.000 2.207 808 K HA -0.233 4.089 4.320 0.003 0.000 0.208 808 K C 0.125 176.356 176.600 -0.615 0.000 1.046 808 K CA 2.280 58.157 56.287 -0.683 0.000 0.929 808 K CB -0.205 31.872 32.500 -0.706 0.000 0.720 808 K HN 0.858 nan 8.250 nan 0.000 0.463 809 Y N -0.385 119.805 120.300 -0.184 0.000 2.507 809 Y HA 0.224 4.775 4.550 0.002 0.000 0.254 809 Y C 1.082 176.959 175.900 -0.038 0.000 1.171 809 Y CA -0.158 57.906 58.100 -0.061 0.000 1.238 809 Y CB 0.980 39.373 38.460 -0.113 0.000 1.148 809 Y HN 0.299 nan 8.280 nan 0.000 0.525 810 G N 0.838 109.618 108.800 -0.034 0.000 2.645 810 G HA2 -0.277 3.685 3.960 0.003 0.000 0.239 810 G HA3 -0.277 3.685 3.960 0.003 0.000 0.239 810 G C 0.004 174.896 174.900 -0.014 0.000 1.331 810 G CA -0.394 44.702 45.100 -0.007 0.000 0.890 810 G HN 0.534 nan 8.290 nan 0.000 0.572 811 S N -0.677 115.031 115.700 0.013 0.000 2.593 811 S HA 0.415 4.887 4.470 0.003 0.000 0.269 811 S C 1.523 176.137 174.600 0.023 0.000 1.334 811 S CA 0.326 58.526 58.200 -0.001 0.000 1.015 811 S CB 1.562 64.766 63.200 0.008 0.000 0.912 811 S HN 1.900 nan 8.310 nan 0.000 0.541 812 L N 1.335 122.547 121.223 -0.017 0.000 2.083 812 L HA -0.016 4.326 4.340 0.003 0.000 0.209 812 L C 2.672 179.604 176.870 0.104 0.000 1.083 812 L CA 1.758 56.598 54.840 0.000 0.000 0.752 812 L CB -0.940 41.091 42.059 -0.047 0.000 0.899 812 L HN 0.925 nan 8.230 nan 0.000 0.433 813 R N -0.803 119.747 120.500 0.085 0.000 2.081 813 R HA -0.119 4.223 4.340 0.003 0.000 0.235 813 R C 2.123 178.487 176.300 0.106 0.000 1.131 813 R CA 1.383 57.545 56.100 0.104 0.000 0.960 813 R CB -0.669 29.686 30.300 0.093 0.000 0.856 813 R HN 0.540 nan 8.270 nan 0.000 0.436 814 G N -0.068 108.795 108.800 0.105 0.000 2.403 814 G HA2 -0.278 3.684 3.960 0.003 0.000 0.216 814 G HA3 -0.278 3.684 3.960 0.003 0.000 0.216 814 G C 1.251 176.223 174.900 0.120 0.000 1.154 814 G CA 0.299 45.458 45.100 0.098 0.000 0.784 814 G HN 0.359 nan 8.290 nan 0.000 0.538 815 F N 1.267 121.217 119.950 0.000 0.000 2.095 815 F HA -0.017 4.512 4.527 0.003 0.000 0.298 815 F C 2.457 178.256 175.800 -0.001 0.000 1.104 815 F CA 1.294 59.286 58.000 -0.014 0.000 1.232 815 F CB -0.163 38.794 39.000 -0.072 0.000 0.987 815 F HN 0.043 nan 8.300 nan 0.000 0.475 816 L N -0.179 121.115 121.223 0.119 0.000 2.056 816 L HA -0.192 4.150 4.340 0.003 0.000 0.207 816 L C 2.611 179.466 176.870 -0.025 0.000 1.078 816 L CA 1.405 56.272 54.840 0.045 0.000 0.749 816 L CB -0.681 41.449 42.059 0.118 0.000 0.901 816 L HN 0.009 nan 8.230 nan 0.000 0.433 817 R N 0.486 120.989 120.500 0.005 0.000 2.120 817 R HA -0.165 4.177 4.340 0.003 0.000 0.234 817 R C 1.596 177.874 176.300 -0.037 0.000 1.123 817 R CA 1.414 57.512 56.100 -0.003 0.000 0.975 817 R CB -0.261 30.055 30.300 0.027 0.000 0.866 817 R HN 0.555 nan 8.270 nan 0.000 0.446 818 E N 0.962 121.121 120.200 -0.070 0.000 2.368 818 E HA 0.026 4.378 4.350 0.003 0.000 0.188 818 E C 0.010 176.518 176.600 -0.155 0.000 1.061 818 E CA -0.144 56.201 56.400 -0.091 0.000 0.933 818 E CB 0.351 30.005 29.700 -0.076 0.000 1.091 818 E HN 0.085 nan 8.360 nan 0.000 0.458 819 S N -0.724 114.879 115.700 -0.162 0.000 2.841 819 S HA 0.902 5.374 4.470 0.003 0.000 0.318 819 S C -0.245 174.296 174.600 -0.099 0.000 1.127 819 S CA -0.262 57.836 58.200 -0.171 0.000 0.883 819 S CB 1.846 64.886 63.200 -0.267 0.000 1.271 819 S HN 0.406 nan 8.310 nan 0.000 0.567 820 R N -0.599 119.850 120.500 -0.086 0.000 2.668 820 R HA 0.852 5.194 4.340 0.003 0.000 0.272 820 R C -0.438 175.828 176.300 -0.056 0.000 1.019 820 R CA -0.477 55.586 56.100 -0.062 0.000 0.894 820 R CB -0.190 30.078 30.300 -0.054 0.000 1.228 820 R HN 1.408 nan 8.270 nan 0.000 0.460 821 K N 0.621 120.989 120.400 -0.053 0.000 2.270 821 K HA 0.753 5.075 4.320 0.003 0.000 0.276 821 K C -0.186 176.384 176.600 -0.049 0.000 1.023 821 K CA 0.092 56.347 56.287 -0.054 0.000 0.955 821 K CB 1.447 33.911 32.500 -0.060 0.000 0.975 821 K HN 0.972 nan 8.250 nan 0.000 0.471 845 A N 5.299 128.080 122.820 -0.065 0.000 2.292 845 A HA 0.739 5.061 4.320 0.003 0.000 0.319 845 A C -0.998 176.563 177.584 -0.037 0.000 1.206 845 A CA -0.514 51.494 52.037 -0.048 0.000 0.835 845 A CB 0.778 19.758 19.000 -0.034 0.000 1.164 845 A HN 0.534 nan 8.150 nan 0.000 0.505 846 L N 2.487 123.687 121.223 -0.039 0.000 2.438 846 L HA 0.444 4.786 4.340 0.003 0.000 0.270 846 L C 0.719 177.554 176.870 -0.058 0.000 0.972 846 L CA -0.729 54.092 54.840 -0.032 0.000 0.831 846 L CB 2.572 44.632 42.059 0.002 0.000 1.273 846 L HN 0.934 nan 8.230 nan 0.000 0.405 847 T N -1.014 113.495 114.554 -0.077 0.000 2.726 847 T HA 0.129 4.481 4.350 0.003 0.000 0.294 847 T C 0.764 175.397 174.700 -0.111 0.000 1.013 847 T CA -0.469 61.580 62.100 -0.085 0.000 0.996 847 T CB 0.899 69.718 68.868 -0.083 0.000 1.016 847 T HN 0.615 nan 8.240 nan 0.000 0.529 848 M N 0.864 120.406 119.600 -0.097 0.000 2.562 848 M HA 0.268 4.750 4.480 0.003 0.000 0.257 848 M C 1.965 178.188 176.300 -0.127 0.000 1.099 848 M CA 1.300 56.537 55.300 -0.105 0.000 1.099 848 M CB -1.002 31.552 32.600 -0.078 0.000 1.427 848 M HN 0.847 nan 8.290 nan 0.000 0.489 849 G N -0.339 108.384 108.800 -0.128 0.000 2.421 849 G HA2 -0.142 3.820 3.960 0.003 0.000 0.217 849 G HA3 -0.142 3.820 3.960 0.003 0.000 0.217 849 G C 1.161 175.932 174.900 -0.215 0.000 1.143 849 G CA 0.789 45.806 45.100 -0.139 0.000 0.784 849 G HN 0.442 nan 8.290 nan 0.000 0.541 850 D N 0.860 121.085 120.400 -0.293 0.000 2.091 850 D HA -0.042 4.600 4.640 0.003 0.000 0.199 850 D C 2.761 178.456 176.300 -1.008 0.000 0.980 850 D CA 0.303 53.966 54.000 -0.561 0.000 0.831 850 D CB -0.328 40.198 40.800 -0.457 0.000 0.987 850 D HN 0.235 nan 8.370 nan 0.000 0.460 851 L N 0.795 121.631 121.223 -0.645 0.000 2.034 851 L HA -0.232 4.110 4.340 0.003 0.000 0.217 851 L C 2.616 179.357 176.870 -0.216 0.000 1.077 851 L CA 1.269 55.876 54.840 -0.388 0.000 0.769 851 L CB -0.580 41.398 42.059 -0.135 0.000 0.890 851 L HN 0.038 nan 8.230 nan 0.000 0.435 852 I N -0.982 119.495 120.570 -0.156 0.000 2.439 852 I HA -0.219 3.953 4.170 0.003 0.000 0.251 852 I C 2.837 178.985 176.117 0.052 0.000 1.139 852 I CA 0.982 62.273 61.300 -0.015 0.000 1.438 852 I CB -0.170 37.817 38.000 -0.022 0.000 1.085 852 I HN 0.255 nan 8.210 nan 0.000 0.427 853 S N 1.245 116.902 115.700 -0.071 0.000 2.356 853 S HA -0.191 4.281 4.470 0.003 0.000 0.223 853 S C 2.129 176.890 174.600 0.269 0.000 1.032 853 S CA 1.412 59.641 58.200 0.048 0.000 1.005 853 S CB -0.523 62.630 63.200 -0.078 0.000 0.867 853 S HN 0.413 nan 8.310 nan 0.000 0.449 854 F N 1.842 121.865 119.950 0.122 0.000 2.065 854 F HA -0.182 4.347 4.527 0.003 0.000 0.298 854 F C 2.973 178.844 175.800 0.119 0.000 1.112 854 F CA 0.646 58.701 58.000 0.092 0.000 1.212 854 F CB -0.761 38.280 39.000 0.068 0.000 0.975 854 F HN 0.365 nan 8.300 nan 0.000 0.476 855 A N -0.322 122.707 122.820 0.348 0.000 1.908 855 A HA -0.287 4.034 4.320 0.003 0.000 0.218 855 A C 1.854 179.695 177.584 0.430 0.000 1.181 855 A CA 1.792 54.038 52.037 0.347 0.000 0.627 855 A CB -1.505 17.660 19.000 0.274 0.000 0.818 855 A HN 0.686 nan 8.150 nan 0.000 0.445 856 W N 0.470 121.876 121.300 0.175 0.000 2.379 856 W HA -0.177 4.485 4.660 0.003 0.000 0.307 856 W C 2.384 178.912 176.519 0.016 0.000 1.200 856 W CA 1.990 59.396 57.345 0.101 0.000 1.297 856 W CB -0.301 29.193 29.460 0.057 0.000 1.140 856 W HN 0.452 nan 8.180 nan 0.000 0.507 857 Q N 0.170 119.987 119.800 0.029 0.000 2.096 857 Q HA -0.245 4.097 4.340 0.003 0.000 0.204 857 Q C 2.144 177.839 176.000 -0.508 0.000 0.982 857 Q CA 2.494 57.978 55.803 -0.530 0.000 0.850 857 Q CB -0.584 27.846 28.738 -0.514 0.000 0.901 857 Q HN 0.416 nan 8.270 nan 0.000 0.422 858 I N 0.015 120.491 120.570 -0.157 0.000 2.208 858 I HA -0.310 3.862 4.170 0.003 0.000 0.245 858 I C 2.558 178.571 176.117 -0.172 0.000 1.097 858 I CA 0.925 62.200 61.300 -0.040 0.000 1.363 858 I CB -0.415 37.709 38.000 0.206 0.000 1.051 858 I HN 0.134 nan 8.210 nan 0.000 0.413 859 S N 0.041 115.604 115.700 -0.229 0.000 2.365 859 S HA -0.239 4.233 4.470 0.003 0.000 0.225 859 S C 2.101 176.416 174.600 -0.475 0.000 1.039 859 S CA 1.475 59.397 58.200 -0.463 0.000 1.033 859 S CB -0.141 62.825 63.200 -0.390 0.000 0.887 859 S HN 0.381 nan 8.310 nan 0.000 0.447 860 Q N 0.376 119.834 119.800 -0.570 0.000 2.061 860 Q HA -0.065 4.277 4.340 0.003 0.000 0.204 860 Q C 2.398 178.201 176.000 -0.328 0.000 0.984 860 Q CA 1.696 57.248 55.803 -0.418 0.000 0.846 860 Q CB -1.471 26.976 28.738 -0.484 0.000 0.902 860 Q HN 0.633 nan 8.270 nan 0.000 0.421 861 G N 0.903 109.514 108.800 -0.315 0.000 2.491 861 G HA2 -0.277 3.685 3.960 0.003 0.000 0.218 861 G HA3 -0.277 3.685 3.960 0.003 0.000 0.218 861 G C 1.392 176.068 174.900 -0.375 0.000 1.180 861 G CA 1.250 46.122 45.100 -0.380 0.000 0.774 861 G HN 0.205 nan 8.290 nan 0.000 0.562 862 M N 0.276 119.570 119.600 -0.509 0.000 2.175 862 M HA -0.010 4.472 4.480 0.003 0.000 0.264 862 M C 2.440 178.335 176.300 -0.674 0.000 1.063 862 M CA 1.014 55.826 55.300 -0.814 0.000 1.119 862 M CB -1.124 30.436 32.600 -1.732 0.000 1.377 862 M HN 0.461 nan 8.290 nan 0.000 0.415 863 Q N -0.722 118.814 119.800 -0.440 0.000 2.084 863 Q HA -0.237 4.105 4.340 0.003 0.000 0.202 863 Q C 2.155 178.100 176.000 -0.092 0.000 0.978 863 Q CA 1.658 57.380 55.803 -0.134 0.000 0.844 863 Q CB -0.293 28.414 28.738 -0.052 0.000 0.898 863 Q HN 0.569 nan 8.270 nan 0.000 0.426 864 Y N 0.744 120.893 120.300 -0.252 0.000 2.145 864 Y HA -0.233 4.319 4.550 0.003 0.000 0.286 864 Y C 1.801 177.617 175.900 -0.139 0.000 1.145 864 Y CA 1.800 59.779 58.100 -0.202 0.000 1.148 864 Y CB -0.209 38.003 38.460 -0.414 0.000 0.981 864 Y HN 0.091 nan 8.280 nan 0.000 0.507 865 L N -0.050 120.987 121.223 -0.309 0.000 2.141 865 L HA -0.156 4.186 4.340 0.003 0.000 0.209 865 L C 2.814 179.563 176.870 -0.201 0.000 1.094 865 L CA 0.939 55.612 54.840 -0.280 0.000 0.763 865 L CB -0.926 41.117 42.059 -0.026 0.000 0.908 865 L HN 0.371 nan 8.230 nan 0.000 0.437 866 A N -0.070 122.665 122.820 -0.142 0.000 1.902 866 A HA -0.192 4.130 4.320 0.003 0.000 0.217 866 A C 2.270 179.813 177.584 -0.068 0.000 1.181 866 A CA 1.793 53.810 52.037 -0.034 0.000 0.623 866 A CB -0.515 18.537 19.000 0.085 0.000 0.818 866 A HN 0.307 nan 8.150 nan 0.000 0.443 867 E N -0.641 119.486 120.200 -0.123 0.000 2.153 867 E HA -0.111 4.241 4.350 0.003 0.000 0.194 867 E C 1.882 178.383 176.600 -0.164 0.000 0.988 867 E CA 1.254 57.584 56.400 -0.117 0.000 0.811 867 E CB -0.448 29.195 29.700 -0.095 0.000 0.746 867 E HN 0.743 nan 8.360 nan 0.000 0.466 868 M N 0.063 119.492 119.600 -0.285 0.000 2.686 868 M HA 0.031 4.513 4.480 0.003 0.000 0.246 868 M C 0.024 176.246 176.300 -0.131 0.000 1.096 868 M CA 0.708 55.858 55.300 -0.250 0.000 1.076 868 M CB 0.089 32.467 32.600 -0.371 0.000 1.504 868 M HN -0.047 nan 8.290 nan 0.000 0.524 869 K N 0.826 121.172 120.400 -0.090 0.000 3.162 869 K HA -0.134 4.188 4.320 0.003 0.000 0.268 869 K C -1.003 175.582 176.600 -0.024 0.000 1.062 869 K CA 0.616 56.881 56.287 -0.037 0.000 0.769 869 K CB -2.407 30.077 32.500 -0.027 0.000 1.274 869 K HN 0.408 nan 8.250 nan 0.000 0.478 870 L N 0.429 121.638 121.223 -0.024 0.000 2.356 870 L HA 0.377 4.719 4.340 0.003 0.000 0.277 870 L C 0.087 176.991 176.870 0.057 0.000 0.996 870 L CA -1.102 53.745 54.840 0.012 0.000 0.822 870 L CB 2.088 44.154 42.059 0.013 0.000 1.256 870 L HN -0.137 nan 8.230 nan 0.000 0.413 871 V N 3.163 123.117 119.914 0.068 0.000 2.364 871 V HA 0.097 4.219 4.120 0.003 0.000 0.272 871 V C 1.041 177.186 176.094 0.085 0.000 1.036 871 V CA -0.462 61.900 62.300 0.104 0.000 0.880 871 V CB 0.883 32.772 31.823 0.110 0.000 0.991 871 V HN 0.783 nan 8.190 nan 0.000 0.460 872 H N 5.524 124.608 119.070 0.023 0.000 2.321 872 H HA -0.097 4.460 4.556 0.003 0.000 0.300 872 H C 1.709 176.991 175.328 -0.077 0.000 1.087 872 H CA 2.374 58.386 56.048 -0.059 0.000 1.319 872 H CB 0.376 30.063 29.762 -0.126 0.000 1.379 872 H HN 0.768 nan 8.280 nan 0.000 0.501 873 R N -1.320 119.249 120.500 0.116 0.000 3.621 873 R HA -0.180 4.162 4.340 0.003 0.000 0.410 873 R C 0.085 176.460 176.300 0.125 0.000 0.541 873 R CA 1.552 57.679 56.100 0.044 0.000 1.518 873 R CB -1.473 28.684 30.300 -0.240 0.000 2.022 873 R HN 0.325 nan 8.270 nan 0.000 0.356 874 D N 0.534 121.065 120.400 0.218 0.000 2.804 874 D HA 0.184 4.826 4.640 0.003 0.000 0.308 874 D C -0.976 175.437 176.300 0.187 0.000 1.371 874 D CA -0.388 53.696 54.000 0.140 0.000 0.823 874 D CB 0.318 41.112 40.800 -0.009 0.000 1.126 874 D HN -0.020 nan 8.370 nan 0.000 0.467 875 L N 1.618 122.958 121.223 0.194 0.000 2.477 875 L HA 0.553 4.895 4.340 0.003 0.000 0.272 875 L C -0.282 176.635 176.870 0.079 0.000 1.157 875 L CA 0.172 55.014 54.840 0.003 0.000 0.889 875 L CB 0.243 42.364 42.059 0.102 0.000 1.158 875 L HN 0.213 nan 8.230 nan 0.000 0.473 876 A N 3.785 126.593 122.820 -0.020 0.000 2.583 876 A HA 0.650 4.972 4.320 0.003 0.000 0.292 876 A C 0.479 178.063 177.584 0.001 0.000 1.045 876 A CA -0.138 51.885 52.037 -0.025 0.000 0.672 876 A CB 0.173 18.820 19.000 -0.589 0.000 1.283 876 A HN 0.954 nan 8.150 nan 0.000 0.419 877 A N 0.829 123.714 122.820 0.108 0.000 1.986 877 A HA -0.174 4.148 4.320 0.003 0.000 0.220 877 A C 1.893 179.485 177.584 0.014 0.000 1.171 877 A CA 2.157 54.241 52.037 0.078 0.000 0.640 877 A CB -0.609 18.483 19.000 0.153 0.000 0.811 877 A HN 1.160 nan 8.150 nan 0.000 0.451 878 R N -0.526 119.955 120.500 -0.031 0.000 2.235 878 R HA 0.029 4.371 4.340 0.003 0.000 0.213 878 R C 0.793 177.051 176.300 -0.071 0.000 1.059 878 R CA 1.609 57.675 56.100 -0.056 0.000 0.997 878 R CB -0.613 29.629 30.300 -0.098 0.000 0.884 878 R HN 0.604 nan 8.270 nan 0.000 0.462 879 N N 0.187 118.835 118.700 -0.086 0.000 2.230 879 N HA 0.171 4.913 4.740 0.003 0.000 0.202 879 N C -0.800 174.664 175.510 -0.078 0.000 1.119 879 N CA -0.297 52.706 53.050 -0.078 0.000 0.851 879 N CB 0.593 39.035 38.487 -0.074 0.000 0.990 879 N HN 0.045 nan 8.380 nan 0.000 0.497 880 I N 1.787 122.319 120.570 -0.064 0.000 2.404 880 I HA 0.339 4.511 4.170 0.003 0.000 0.293 880 I C -0.191 175.886 176.117 -0.066 0.000 0.992 880 I CA -0.680 60.584 61.300 -0.061 0.000 1.149 880 I CB 1.481 39.447 38.000 -0.056 0.000 1.315 880 I HN -0.079 nan 8.210 nan 0.000 0.446 881 L N 5.551 126.734 121.223 -0.066 0.000 2.334 881 L HA 0.540 4.882 4.340 0.003 0.000 0.275 881 L C -0.199 176.582 176.870 -0.149 0.000 1.036 881 L CA -0.989 53.794 54.840 -0.095 0.000 0.807 881 L CB 1.909 43.922 42.059 -0.077 0.000 1.231 881 L HN 0.194 nan 8.230 nan 0.000 0.438 882 V N 2.565 122.351 119.914 -0.213 0.000 2.304 882 V HA 0.493 4.615 4.120 0.003 0.000 0.269 882 V C 0.598 176.611 176.094 -0.134 0.000 1.036 882 V CA -0.390 61.724 62.300 -0.310 0.000 0.840 882 V CB 0.687 32.110 31.823 -0.666 0.000 1.036 882 V HN 0.888 nan 8.190 nan 0.000 0.466 883 A N 3.929 126.699 122.820 -0.084 0.000 2.240 883 A HA 0.761 5.083 4.320 0.003 0.000 0.292 883 A C 0.734 178.365 177.584 0.078 0.000 1.121 883 A CA 0.136 52.144 52.037 -0.049 0.000 0.851 883 A CB 0.217 19.190 19.000 -0.045 0.000 1.167 883 A HN 1.044 nan 8.150 nan 0.000 0.503 884 E N -0.946 119.273 120.200 0.033 0.000 2.568 884 E HA 0.389 4.741 4.350 0.003 0.000 0.262 884 E C 1.248 177.943 176.600 0.158 0.000 0.961 884 E CA 0.719 57.191 56.400 0.119 0.000 0.945 884 E CB -0.805 28.920 29.700 0.041 0.000 0.924 884 E HN 2.594 nan 8.360 nan 0.000 0.467 885 G N 1.956 110.887 108.800 0.219 0.000 2.132 885 G HA2 -0.324 3.638 3.960 0.003 0.000 0.234 885 G HA3 -0.324 3.638 3.960 0.003 0.000 0.234 885 G C 0.725 175.694 174.900 0.116 0.000 0.989 885 G CA 0.381 45.568 45.100 0.145 0.000 0.676 885 G HN 1.428 nan 8.290 nan 0.000 0.522 886 R N -1.167 119.373 120.500 0.067 0.000 3.188 886 R HA -0.163 4.179 4.340 0.003 0.000 0.247 886 R C -0.031 176.257 176.300 -0.021 0.000 0.918 886 R CA 1.321 57.354 56.100 -0.112 0.000 0.629 886 R CB -0.817 29.470 30.300 -0.022 0.000 1.087 886 R HN 0.373 nan 8.270 nan 0.000 0.462 887 K N 1.416 121.825 120.400 0.016 0.000 2.240 887 K HA 0.287 4.609 4.320 0.003 0.000 0.271 887 K C 0.673 177.302 176.600 0.048 0.000 1.018 887 K CA -0.570 55.780 56.287 0.105 0.000 0.874 887 K CB 1.044 33.614 32.500 0.116 0.000 1.098 887 K HN 0.065 nan 8.250 nan 0.000 0.458 888 M N 2.693 122.355 119.600 0.103 0.000 2.228 888 M HA 0.162 4.644 4.480 0.003 0.000 0.351 888 M C 0.189 176.588 176.300 0.165 0.000 1.233 888 M CA 0.233 55.554 55.300 0.035 0.000 1.129 888 M CB -0.007 32.579 32.600 -0.024 0.000 1.604 888 M HN 0.111 nan 8.290 nan 0.000 0.457 889 K N 4.351 124.787 120.400 0.060 0.000 2.507 889 K HA 0.548 4.870 4.320 0.003 0.000 0.252 889 K C -0.720 175.919 176.600 0.066 0.000 0.943 889 K CA -0.509 55.830 56.287 0.087 0.000 0.808 889 K CB 1.909 34.435 32.500 0.043 0.000 1.142 889 K HN 0.649 nan 8.250 nan 0.000 0.426 890 I N 2.413 123.045 120.570 0.104 0.000 2.556 890 I HA -0.004 4.168 4.170 0.003 0.000 0.284 890 I C 0.984 177.219 176.117 0.197 0.000 1.114 890 I CA 0.435 61.769 61.300 0.055 0.000 1.418 890 I CB 0.626 38.629 38.000 0.004 0.000 1.394 890 I HN 0.660 nan 8.210 nan 0.000 0.552 891 S N 3.316 119.056 115.700 0.067 0.000 2.841 891 S HA 0.449 4.921 4.470 0.003 0.000 0.318 891 S C -0.793 173.798 174.600 -0.015 0.000 1.127 891 S CA -0.880 57.418 58.200 0.164 0.000 0.883 891 S CB 1.701 64.962 63.200 0.101 0.000 1.271 891 S HN 0.725 nan 8.310 nan 0.000 0.567 892 D N 0.028 120.479 120.400 0.085 0.000 3.133 892 D HA -0.130 4.512 4.640 0.003 0.000 0.239 892 D C -1.012 175.165 176.300 -0.205 0.000 1.136 892 D CA 0.399 54.405 54.000 0.010 0.000 0.898 892 D CB -1.218 39.570 40.800 -0.019 0.000 0.959 892 D HN 0.486 nan 8.370 nan 0.000 0.415 893 F N 0.119 120.069 119.950 -0.000 0.000 2.660 893 F HA 0.222 4.751 4.527 0.003 0.000 0.302 893 F C 2.392 178.136 175.800 -0.093 0.000 1.103 893 F CA 0.212 58.141 58.000 -0.119 0.000 1.340 893 F CB 0.429 39.398 39.000 -0.052 0.000 1.048 893 F HN 0.336 nan 8.300 nan 0.000 0.551 894 G N 0.595 109.474 108.800 0.132 0.000 2.469 894 G HA2 -0.234 3.728 3.960 0.003 0.000 0.219 894 G HA3 -0.234 3.728 3.960 0.003 0.000 0.219 894 G C 1.552 176.359 174.900 -0.156 0.000 1.150 894 G CA 0.849 45.959 45.100 0.016 0.000 0.763 894 G HN 0.395 nan 8.290 nan 0.000 0.561 895 L N 1.158 122.273 121.223 -0.181 0.000 2.567 895 L HA 0.168 4.510 4.340 0.003 0.000 0.225 895 L C 0.843 177.569 176.870 -0.240 0.000 1.119 895 L CA -0.333 54.372 54.840 -0.224 0.000 0.871 895 L CB -0.044 41.879 42.059 -0.226 0.000 1.036 895 L HN 0.044 nan 8.230 nan 0.000 0.459 896 S N 1.009 116.572 115.700 -0.229 0.000 2.568 896 S HA 0.304 4.776 4.470 0.003 0.000 0.282 896 S C 0.166 174.714 174.600 -0.086 0.000 1.338 896 S CA -0.262 57.849 58.200 -0.148 0.000 1.045 896 S CB 0.791 63.997 63.200 0.010 0.000 0.873 896 S HN 0.180 nan 8.310 nan 0.000 0.516 897 R N 1.246 121.712 120.500 -0.057 0.000 2.651 897 R HA 0.345 4.687 4.340 0.003 0.000 0.278 897 R C -1.341 174.950 176.300 -0.014 0.000 1.010 897 R CA -0.920 55.152 56.100 -0.046 0.000 0.896 897 R CB 1.362 31.626 30.300 -0.060 0.000 1.211 897 R HN 0.636 nan 8.270 nan 0.000 0.456 898 D N 1.294 121.684 120.400 -0.018 0.000 2.390 898 D HA 0.128 4.770 4.640 0.003 0.000 0.249 898 D C 0.587 176.888 176.300 0.001 0.000 1.144 898 D CA 0.055 54.048 54.000 -0.012 0.000 0.880 898 D CB 1.001 41.788 40.800 -0.022 0.000 1.182 898 D HN 0.312 nan 8.370 nan 0.000 0.451 899 V N 1.263 121.182 119.914 0.009 0.000 2.991 899 V HA 0.288 4.410 4.120 0.003 0.000 0.355 899 V C 1.717 177.819 176.094 0.013 0.000 1.384 899 V CA 0.331 62.643 62.300 0.020 0.000 1.171 899 V CB -1.353 30.494 31.823 0.040 0.000 1.190 899 V HN 0.566 nan 8.190 nan 0.000 0.540 900 Y N 0.360 120.661 120.300 0.002 0.000 2.114 900 Y HA -0.113 4.439 4.550 0.003 0.000 0.282 900 Y C 2.473 178.376 175.900 0.004 0.000 1.165 900 Y CA 3.661 61.760 58.100 -0.001 0.000 1.148 900 Y CB -1.201 37.254 38.460 -0.008 0.000 0.972 900 Y HN 0.645 nan 8.280 nan 0.000 0.504 901 E N -0.029 120.174 120.200 0.006 0.000 2.028 901 E HA -0.132 4.220 4.350 0.003 0.000 0.190 901 E C 1.585 178.192 176.600 0.011 0.000 0.984 901 E CA 1.396 57.800 56.400 0.007 0.000 0.800 901 E CB -0.341 29.363 29.700 0.007 0.000 0.758 901 E HN 0.763 nan 8.360 nan 0.000 0.448 902 E N -0.794 119.416 120.200 0.016 0.000 2.562 902 E HA 0.095 4.447 4.350 0.003 0.000 0.214 902 E C -0.273 176.342 176.600 0.026 0.000 0.979 902 E CA 0.490 56.903 56.400 0.020 0.000 1.002 902 E CB 0.989 30.703 29.700 0.023 0.000 1.048 902 E HN 0.432 nan 8.360 nan 0.000 0.488 903 D N 1.061 121.478 120.400 0.028 0.000 3.070 903 D HA -0.158 4.484 4.640 0.003 0.000 0.220 903 D C 0.041 176.371 176.300 0.051 0.000 1.176 903 D CA 1.686 55.708 54.000 0.036 0.000 0.924 903 D CB -1.279 39.541 40.800 0.032 0.000 1.124 903 D HN 0.369 nan 8.370 nan 0.000 0.411 907 K N 4.310 124.867 120.400 0.261 0.000 2.339 907 K HA 0.530 4.852 4.320 0.003 0.000 0.264 907 K C 0.928 177.705 176.600 0.296 0.000 0.986 907 K CA -0.728 55.690 56.287 0.218 0.000 0.866 907 K CB 1.513 34.134 32.500 0.201 0.000 1.103 907 K HN 0.700 nan 8.250 nan 0.000 0.441 908 R N 1.829 122.436 120.500 0.179 0.000 2.073 908 R HA -0.074 4.268 4.340 0.003 0.000 0.234 908 R C 0.641 177.070 176.300 0.215 0.000 1.134 908 R CA 1.718 57.899 56.100 0.135 0.000 0.952 908 R CB -0.090 30.242 30.300 0.053 0.000 0.850 908 R HN 0.774 nan 8.270 nan 0.000 0.433 909 S N 0.513 116.320 115.700 0.179 0.000 2.641 909 S HA 0.132 4.604 4.470 0.003 0.000 0.261 909 S C -0.139 174.574 174.600 0.189 0.000 1.257 909 S CA -0.915 57.380 58.200 0.158 0.000 0.983 909 S CB 0.906 64.149 63.200 0.072 0.000 0.990 909 S HN 0.110 nan 8.310 nan 0.000 0.572 910 Q N 0.702 120.566 119.800 0.107 0.000 2.332 910 Q HA 0.398 4.740 4.340 0.003 0.000 0.263 910 Q C 0.603 176.577 176.000 -0.043 0.000 0.979 910 Q CA 0.265 56.063 55.803 -0.009 0.000 0.885 910 Q CB 0.586 29.335 28.738 0.019 0.000 1.218 910 Q HN 0.881 nan 8.270 nan 0.000 0.405 911 G N 1.283 110.028 108.800 -0.091 0.000 2.562 911 G HA2 0.273 4.235 3.960 0.003 0.000 0.275 911 G HA3 0.273 4.235 3.960 0.003 0.000 0.275 911 G C 0.192 175.068 174.900 -0.039 0.000 1.196 911 G CA -0.559 44.511 45.100 -0.051 0.000 0.908 911 G HN 0.562 nan 8.290 nan 0.000 0.524 912 R N -0.356 120.114 120.500 -0.051 0.000 2.466 912 R HA 0.209 4.551 4.340 0.003 0.000 0.279 912 R C -0.081 176.199 176.300 -0.034 0.000 0.976 912 R CA -0.214 55.863 56.100 -0.038 0.000 1.081 912 R CB 0.144 30.417 30.300 -0.045 0.000 1.215 912 R HN 0.359 nan 8.270 nan 0.000 0.546 913 I N 2.109 122.666 120.570 -0.022 0.000 2.395 913 I HA 0.173 4.345 4.170 0.003 0.000 0.289 913 I C -1.979 174.161 176.117 0.038 0.000 1.023 913 I CA -2.355 58.948 61.300 0.004 0.000 1.350 913 I CB 0.823 38.853 38.000 0.050 0.000 1.409 913 I HN -0.254 nan 8.210 nan 0.000 0.507 914 P HA -0.075 nan 4.420 nan 0.000 0.257 914 P C 1.072 178.489 177.300 0.194 0.000 1.162 914 P CA 0.170 63.352 63.100 0.135 0.000 0.762 914 P CB 0.380 32.177 31.700 0.162 0.000 0.753 915 V N 4.536 124.492 119.914 0.069 0.000 2.317 915 V HA -0.298 3.824 4.120 0.003 0.000 0.251 915 V C 1.961 178.008 176.094 -0.079 0.000 1.065 915 V CA 1.910 64.162 62.300 -0.079 0.000 1.049 915 V CB -0.771 30.940 31.823 -0.187 0.000 0.651 915 V HN 0.633 nan 8.190 nan 0.000 0.450 916 K N -1.678 118.744 120.400 0.037 0.000 2.504 916 K HA -0.094 4.228 4.320 0.003 0.000 0.195 916 K C 1.545 178.080 176.600 -0.108 0.000 1.036 916 K CA 0.771 56.961 56.287 -0.162 0.000 0.984 916 K CB -0.049 32.312 32.500 -0.233 0.000 0.788 916 K HN 0.599 nan 8.250 nan 0.000 0.488 917 W N 0.282 121.623 121.300 0.068 0.000 3.127 917 W HA 0.251 4.913 4.660 0.003 0.000 0.344 917 W C 0.149 176.769 176.519 0.170 0.000 1.151 917 W CA -0.408 57.042 57.345 0.174 0.000 1.765 917 W CB 0.311 29.865 29.460 0.156 0.000 1.085 917 W HN -0.029 nan 8.180 nan 0.000 0.596 918 M N 0.530 120.232 119.600 0.170 0.000 2.249 918 M HA 0.412 4.894 4.480 0.003 0.000 0.351 918 M C 0.656 176.672 176.300 -0.473 0.000 1.180 918 M CA -0.243 55.042 55.300 -0.026 0.000 1.127 918 M CB 1.221 33.768 32.600 -0.088 0.000 1.546 918 M HN -0.269 nan 8.290 nan 0.000 0.461 919 A N 2.288 124.729 122.820 -0.631 0.000 2.406 919 A HA 0.186 4.508 4.320 0.003 0.000 0.243 919 A C 1.069 178.024 177.584 -1.049 0.000 1.082 919 A CA -0.334 50.880 52.037 -1.371 0.000 0.786 919 A CB 0.079 18.747 19.000 -0.553 0.000 1.029 919 A HN 1.092 nan 8.150 nan 0.000 0.495 920 I N -0.378 119.450 120.570 -1.237 0.000 2.264 920 I HA -0.240 3.932 4.170 0.003 0.000 0.248 920 I C 1.892 177.916 176.117 -0.155 0.000 1.111 920 I CA 2.253 63.256 61.300 -0.496 0.000 1.382 920 I CB -0.053 37.764 38.000 -0.304 0.000 1.060 920 I HN 0.853 nan 8.210 nan 0.000 0.418 921 E N 0.412 120.489 120.200 -0.205 0.000 2.274 921 E HA -0.106 4.246 4.350 0.003 0.000 0.194 921 E C 2.080 178.585 176.600 -0.158 0.000 0.996 921 E CA 1.089 57.429 56.400 -0.100 0.000 0.840 921 E CB -0.448 29.191 29.700 -0.101 0.000 0.772 921 E HN 0.385 nan 8.360 nan 0.000 0.491 922 S N 0.700 116.206 115.700 -0.323 0.000 2.357 922 S HA -0.005 4.466 4.470 0.003 0.000 0.221 922 S C 1.892 176.309 174.600 -0.306 0.000 1.031 922 S CA 0.559 58.435 58.200 -0.541 0.000 0.982 922 S CB -0.311 62.469 63.200 -0.698 0.000 0.853 922 S HN 0.130 nan 8.310 nan 0.000 0.458 923 L N -0.112 120.970 121.223 -0.236 0.000 1.989 923 L HA -0.139 4.203 4.340 0.003 0.000 0.211 923 L C 2.178 179.051 176.870 0.005 0.000 1.071 923 L CA 1.670 56.393 54.840 -0.195 0.000 0.749 923 L CB -0.383 41.425 42.059 -0.419 0.000 0.890 923 L HN 0.267 nan 8.230 nan 0.000 0.431 924 F N -0.658 119.342 119.950 0.084 0.000 2.219 924 F HA -0.121 4.409 4.527 0.004 0.000 0.294 924 F C 1.889 177.756 175.800 0.110 0.000 1.086 924 F CA 0.958 59.038 58.000 0.133 0.000 1.330 924 F CB -0.007 39.030 39.000 0.062 0.000 1.047 924 F HN 0.101 nan 8.300 nan 0.000 0.495 925 D N -2.586 117.962 120.400 0.246 0.000 2.441 925 D HA 0.074 4.716 4.640 0.003 0.000 0.210 925 D C 0.005 176.392 176.300 0.145 0.000 1.102 925 D CA 0.232 54.306 54.000 0.124 0.000 0.840 925 D CB -0.277 40.554 40.800 0.050 0.000 0.990 925 D HN 0.345 nan 8.370 nan 0.000 0.505 926 H N -0.330 118.672 119.070 -0.114 0.000 2.969 926 H HA -0.138 4.420 4.556 0.004 0.000 0.269 926 H C -0.240 174.964 175.328 -0.207 0.000 1.230 926 H CA 0.081 56.045 56.048 -0.139 0.000 1.123 926 H CB -1.670 28.098 29.762 0.011 0.000 1.289 926 H HN 0.227 nan 8.280 nan 0.000 0.364 927 I N 1.294 121.726 120.570 -0.231 0.000 2.336 927 I HA 0.264 4.436 4.170 0.003 0.000 0.292 927 I C -0.209 175.682 176.117 -0.378 0.000 0.991 927 I CA -0.424 60.779 61.300 -0.162 0.000 1.227 927 I CB 0.893 38.850 38.000 -0.072 0.000 1.366 927 I HN 0.018 nan 8.210 nan 0.000 0.466 928 Y N 4.001 124.326 120.300 0.041 0.000 2.350 928 Y HA 0.565 5.117 4.550 0.003 0.000 0.338 928 Y C 0.477 176.410 175.900 0.054 0.000 0.961 928 Y CA -0.662 57.464 58.100 0.043 0.000 1.100 928 Y CB 2.171 40.653 38.460 0.036 0.000 1.179 928 Y HN 0.579 nan 8.280 nan 0.000 0.454 929 T N -3.093 111.581 114.554 0.201 0.000 2.696 929 T HA 0.248 4.600 4.350 0.003 0.000 0.291 929 T C 0.672 175.480 174.700 0.179 0.000 1.095 929 T CA -0.671 61.521 62.100 0.153 0.000 1.026 929 T CB 1.320 70.249 68.868 0.103 0.000 1.390 929 T HN 0.378 nan 8.240 nan 0.000 0.513 930 T N 1.019 115.669 114.554 0.160 0.000 2.881 930 T HA -0.096 4.256 4.350 0.003 0.000 0.270 930 T C 1.872 176.686 174.700 0.191 0.000 1.068 930 T CA 1.318 63.546 62.100 0.213 0.000 1.131 930 T CB -0.295 68.686 68.868 0.188 0.000 0.871 930 T HN 0.475 nan 8.240 nan 0.000 0.479 931 Q N 0.925 120.797 119.800 0.120 0.000 2.230 931 Q HA 0.003 4.345 4.340 0.003 0.000 0.202 931 Q C 2.702 178.803 176.000 0.170 0.000 0.963 931 Q CA 1.285 57.139 55.803 0.085 0.000 0.866 931 Q CB -0.517 28.259 28.738 0.064 0.000 0.931 931 Q HN 0.709 nan 8.270 nan 0.000 0.452 932 S N 0.352 116.168 115.700 0.193 0.000 2.428 932 S HA -0.091 4.381 4.470 0.003 0.000 0.230 932 S C 1.355 176.165 174.600 0.350 0.000 1.014 932 S CA 0.802 59.144 58.200 0.237 0.000 0.957 932 S CB -0.008 63.274 63.200 0.137 0.000 0.784 932 S HN 0.107 nan 8.310 nan 0.000 0.499 933 D N 1.888 122.501 120.400 0.354 0.000 2.117 933 D HA -0.047 4.595 4.640 0.003 0.000 0.197 933 D C 2.097 178.712 176.300 0.525 0.000 0.987 933 D CA 0.987 55.265 54.000 0.464 0.000 0.829 933 D CB -0.536 40.577 40.800 0.521 0.000 0.961 933 D HN 0.312 nan 8.370 nan 0.000 0.460 934 V N 0.886 120.946 119.914 0.244 0.000 2.255 934 V HA -0.238 3.884 4.120 0.003 0.000 0.247 934 V C 2.241 178.518 176.094 0.305 0.000 1.051 934 V CA 1.560 63.852 62.300 -0.014 0.000 1.018 934 V CB -0.584 31.043 31.823 -0.326 0.000 0.641 934 V HN 0.395 nan 8.190 nan 0.000 0.445 935 W N 1.204 122.628 121.300 0.207 0.000 2.318 935 W HA -0.251 4.410 4.660 0.003 0.000 0.313 935 W C 2.599 179.379 176.519 0.435 0.000 1.221 935 W CA 2.430 59.985 57.345 0.349 0.000 1.266 935 W CB -0.655 28.977 29.460 0.288 0.000 1.150 935 W HN 0.348 nan 8.180 nan 0.000 0.496 936 S N 0.368 116.510 115.700 0.738 0.000 2.382 936 S HA -0.229 4.243 4.470 0.003 0.000 0.228 936 S C 1.559 176.489 174.600 0.550 0.000 1.027 936 S CA 1.518 60.111 58.200 0.655 0.000 0.991 936 S CB -1.023 62.512 63.200 0.559 0.000 0.823 936 S HN 0.324 nan 8.310 nan 0.000 0.469 937 F N 2.584 122.769 119.950 0.392 0.000 2.171 937 F HA -0.021 4.508 4.527 0.004 0.000 0.300 937 F C 2.263 178.198 175.800 0.226 0.000 1.090 937 F CA 1.206 59.395 58.000 0.316 0.000 1.293 937 F CB -0.843 38.394 39.000 0.395 0.000 1.013 937 F HN 0.228 nan 8.300 nan 0.000 0.486 938 G N -0.115 108.812 108.800 0.212 0.000 2.418 938 G HA2 -0.221 3.741 3.960 0.003 0.000 0.217 938 G HA3 -0.221 3.741 3.960 0.003 0.000 0.217 938 G C 1.698 176.760 174.900 0.270 0.000 1.158 938 G CA 1.228 46.287 45.100 -0.069 0.000 0.771 938 G HN 0.337 nan 8.290 nan 0.000 0.545 939 V N 0.936 121.156 119.914 0.510 0.000 2.343 939 V HA -0.136 3.986 4.120 0.003 0.000 0.247 939 V C 2.656 178.924 176.094 0.289 0.000 1.051 939 V CA 1.597 64.090 62.300 0.322 0.000 1.036 939 V CB -0.585 31.248 31.823 0.017 0.000 0.654 939 V HN 0.374 nan 8.190 nan 0.000 0.451 940 L N -0.132 121.239 121.223 0.246 0.000 2.042 940 L HA -0.145 4.197 4.340 0.003 0.000 0.210 940 L C 2.211 179.082 176.870 0.001 0.000 1.076 940 L CA 1.789 56.722 54.840 0.156 0.000 0.749 940 L CB -0.722 41.362 42.059 0.041 0.000 0.893 940 L HN 0.194 nan 8.230 nan 0.000 0.432 941 L N -1.787 119.321 121.223 -0.192 0.000 2.013 941 L HA -0.292 4.050 4.340 0.003 0.000 0.212 941 L C 2.455 179.363 176.870 0.062 0.000 1.073 941 L CA 2.097 56.858 54.840 -0.133 0.000 0.753 941 L CB -0.777 41.175 42.059 -0.177 0.000 0.890 941 L HN 0.523 nan 8.230 nan 0.000 0.432 942 W N 1.209 122.504 121.300 -0.008 0.000 2.321 942 W HA -0.261 4.401 4.660 0.003 0.000 0.306 942 W C 2.497 179.034 176.519 0.030 0.000 1.217 942 W CA 2.085 59.457 57.345 0.045 0.000 1.257 942 W CB -0.044 29.487 29.460 0.118 0.000 1.145 942 W HN 0.142 nan 8.180 nan 0.000 0.509 943 E N -0.258 120.141 120.200 0.332 0.000 2.077 943 E HA -0.239 4.112 4.350 0.003 0.000 0.193 943 E C 2.103 178.738 176.600 0.058 0.000 0.989 943 E CA 1.687 58.222 56.400 0.224 0.000 0.800 943 E CB -0.487 29.412 29.700 0.332 0.000 0.746 943 E HN 0.365 nan 8.360 nan 0.000 0.452 944 I N 0.637 121.245 120.570 0.062 0.000 2.113 944 I HA -0.275 3.897 4.170 0.003 0.000 0.238 944 I C 2.389 178.497 176.117 -0.015 0.000 1.070 944 I CA 0.901 62.240 61.300 0.066 0.000 1.332 944 I CB -0.239 37.815 38.000 0.090 0.000 1.044 944 I HN -0.032 nan 8.210 nan 0.000 0.402 945 V N 0.757 120.619 119.914 -0.086 0.000 2.380 945 V HA -0.307 3.815 4.120 0.003 0.000 0.251 945 V C 2.331 178.282 176.094 -0.238 0.000 1.063 945 V CA 2.502 64.709 62.300 -0.156 0.000 1.055 945 V CB -1.324 30.389 31.823 -0.182 0.000 0.657 945 V HN 0.673 nan 8.190 nan 0.000 0.455 946 T N -2.689 111.646 114.554 -0.364 0.000 3.169 946 T HA 0.217 4.569 4.350 0.003 0.000 0.250 946 T C 0.790 175.369 174.700 -0.202 0.000 1.111 946 T CA -0.179 61.679 62.100 -0.403 0.000 1.010 946 T CB -0.464 67.962 68.868 -0.737 0.000 0.984 946 T HN 0.314 nan 8.240 nan 0.000 0.537 947 L N 0.704 121.861 121.223 -0.110 0.000 3.660 947 L HA -0.202 4.140 4.340 0.003 0.000 0.440 947 L C 1.147 178.014 176.870 -0.005 0.000 1.262 947 L CA 0.496 55.316 54.840 -0.032 0.000 0.837 947 L CB -2.289 39.745 42.059 -0.042 0.000 1.689 947 L HN 0.735 nan 8.230 nan 0.000 0.890 948 G N -1.178 107.636 108.800 0.024 0.000 2.140 948 G HA2 -0.083 3.879 3.960 0.003 0.000 0.211 948 G HA3 -0.083 3.879 3.960 0.003 0.000 0.211 948 G C 0.568 175.528 174.900 0.099 0.000 1.013 948 G CA 0.061 45.212 45.100 0.085 0.000 0.705 948 G HN 1.056 nan 8.290 nan 0.000 0.508 949 G N -0.447 108.383 108.800 0.050 0.000 2.667 949 G HA2 0.424 4.386 3.960 0.003 0.000 0.250 949 G HA3 0.424 4.386 3.960 0.003 0.000 0.250 949 G C 0.037 175.152 174.900 0.358 0.000 1.212 949 G CA -0.369 44.804 45.100 0.123 0.000 0.874 949 G HN 0.336 nan 8.290 nan 0.000 0.561 950 N N 1.275 120.197 118.700 0.369 0.000 2.426 950 N HA 0.301 5.043 4.740 0.003 0.000 0.257 950 N C -2.575 173.047 175.510 0.187 0.000 1.002 950 N CA -1.102 52.132 53.050 0.306 0.000 0.942 950 N CB 1.581 40.192 38.487 0.207 0.000 1.112 950 N HN 0.146 nan 8.380 nan 0.000 0.499 951 P HA -0.066 nan 4.420 nan 0.000 0.266 951 P C -0.450 176.584 177.300 -0.444 0.000 1.186 951 P CA 0.343 62.988 63.100 -0.759 0.000 0.767 951 P CB 0.002 31.195 31.700 -0.846 0.000 0.820 952 Y N -0.345 119.546 120.300 -0.682 0.000 3.001 952 Y HA -0.190 4.362 4.550 0.003 0.000 0.199 952 Y C -1.441 174.343 175.900 -0.194 0.000 1.320 952 Y CA -0.465 57.403 58.100 -0.386 0.000 0.974 952 Y CB -2.299 35.946 38.460 -0.358 0.000 1.291 952 Y HN 0.387 nan 8.280 nan 0.000 0.465 953 P HA 0.127 nan 4.420 nan 0.000 0.264 953 P C 1.203 178.530 177.300 0.044 0.000 1.193 953 P CA 1.625 64.756 63.100 0.052 0.000 0.763 953 P CB 1.264 33.028 31.700 0.106 0.000 0.810 954 G N 2.780 111.605 108.800 0.042 0.000 2.184 954 G HA2 -0.263 3.699 3.960 0.003 0.000 0.264 954 G HA3 -0.263 3.699 3.960 0.003 0.000 0.264 954 G C 0.059 174.969 174.900 0.018 0.000 0.975 954 G CA -0.112 45.006 45.100 0.030 0.000 0.642 954 G HN 0.528 nan 8.290 nan 0.000 0.536 955 I N 2.069 122.648 120.570 0.014 0.000 2.339 955 I HA 0.339 4.511 4.170 0.003 0.000 0.290 955 I C -2.028 174.072 176.117 -0.030 0.000 0.994 955 I CA -2.502 58.793 61.300 -0.009 0.000 1.191 955 I CB 1.850 39.848 38.000 -0.004 0.000 1.343 955 I HN -0.153 nan 8.210 nan 0.000 0.458 956 P HA 0.126 nan 4.420 nan 0.000 0.271 956 P C -2.001 175.256 177.300 -0.071 0.000 1.218 956 P CA -1.226 61.854 63.100 -0.032 0.000 0.780 956 P CB 0.069 31.758 31.700 -0.017 0.000 0.901 957 P HA -0.225 nan 4.420 nan 0.000 0.216 957 P C 1.261 178.486 177.300 -0.125 0.000 1.153 957 P CA 1.627 64.652 63.100 -0.126 0.000 0.858 957 P CB -0.201 31.457 31.700 -0.070 0.000 0.789 958 E N 0.201 120.391 120.200 -0.017 0.000 2.265 958 E HA -0.155 4.197 4.350 0.003 0.000 0.196 958 E C 1.619 178.278 176.600 0.098 0.000 0.996 958 E CA 0.852 57.312 56.400 0.099 0.000 0.832 958 E CB -0.984 28.767 29.700 0.083 0.000 0.756 958 E HN 0.099 nan 8.360 nan 0.000 0.491 959 R N 0.079 120.569 120.500 -0.016 0.000 2.307 959 R HA 0.187 4.529 4.340 0.003 0.000 0.199 959 R C 2.412 178.663 176.300 -0.082 0.000 1.000 959 R CA 0.569 56.652 56.100 -0.030 0.000 1.023 959 R CB -1.071 29.194 30.300 -0.059 0.000 0.908 959 R HN 0.300 nan 8.270 nan 0.000 0.473 960 L N -0.873 120.226 121.223 -0.207 0.000 2.156 960 L HA 0.078 4.420 4.340 0.003 0.000 0.208 960 L C 1.849 178.551 176.870 -0.280 0.000 1.095 960 L CA 1.346 55.963 54.840 -0.371 0.000 0.770 960 L CB -0.376 41.317 42.059 -0.610 0.000 0.914 960 L HN 0.191 nan 8.230 nan 0.000 0.439 961 F N -0.224 119.631 119.950 -0.159 0.000 2.043 961 F HA -0.324 4.205 4.527 0.003 0.000 0.297 961 F C 2.570 178.473 175.800 0.173 0.000 1.121 961 F CA 2.103 60.043 58.000 -0.101 0.000 1.199 961 F CB -0.739 38.103 39.000 -0.263 0.000 0.968 961 F HN 0.198 nan 8.300 nan 0.000 0.478 962 N N 0.678 119.543 118.700 0.275 0.000 2.216 962 N HA -0.135 4.607 4.740 0.003 0.000 0.183 962 N C 1.915 177.495 175.510 0.116 0.000 1.017 962 N CA 0.856 54.021 53.050 0.193 0.000 0.861 962 N CB -0.076 38.474 38.487 0.105 0.000 0.986 962 N HN 0.279 nan 8.380 nan 0.000 0.428 963 L N 0.553 121.794 121.223 0.030 0.000 2.056 963 L HA -0.155 4.187 4.340 0.003 0.000 0.207 963 L C 2.257 179.222 176.870 0.158 0.000 1.078 963 L CA 0.562 55.394 54.840 -0.014 0.000 0.749 963 L CB -0.352 41.648 42.059 -0.098 0.000 0.901 963 L HN 0.164 nan 8.230 nan 0.000 0.433 964 L N 0.449 121.742 121.223 0.116 0.000 2.012 964 L HA -0.229 4.113 4.340 0.003 0.000 0.210 964 L C 2.564 179.549 176.870 0.192 0.000 1.073 964 L CA 2.035 56.981 54.840 0.177 0.000 0.748 964 L CB -0.974 41.162 42.059 0.127 0.000 0.891 964 L HN 0.362 nan 8.230 nan 0.000 0.431 965 K N -1.059 119.454 120.400 0.189 0.000 2.288 965 K HA -0.059 4.263 4.320 0.003 0.000 0.201 965 K C 1.363 178.010 176.600 0.078 0.000 1.048 965 K CA 1.427 57.745 56.287 0.052 0.000 0.956 965 K CB -0.677 31.758 32.500 -0.109 0.000 0.746 965 K HN 0.382 nan 8.250 nan 0.000 0.461 966 T N -2.929 111.725 114.554 0.166 0.000 3.219 966 T HA 0.294 4.646 4.350 0.003 0.000 0.249 966 T C 1.268 176.075 174.700 0.179 0.000 1.099 966 T CA -0.061 62.155 62.100 0.193 0.000 0.988 966 T CB 0.165 69.187 68.868 0.257 0.000 0.999 966 T HN 0.487 nan 8.240 nan 0.000 0.550 967 G N 1.034 109.925 108.800 0.152 0.000 2.141 967 G HA2 -0.215 3.747 3.960 0.003 0.000 0.242 967 G HA3 -0.215 3.747 3.960 0.003 0.000 0.242 967 G C -0.219 174.673 174.900 -0.014 0.000 0.982 967 G CA -0.173 44.956 45.100 0.049 0.000 0.662 967 G HN 0.729 nan 8.290 nan 0.000 0.527 968 H N 0.306 119.426 119.070 0.083 0.000 2.562 968 H HA 0.816 5.374 4.556 0.003 0.000 0.352 968 H C 0.842 176.223 175.328 0.089 0.000 1.125 968 H CA 0.127 56.223 56.048 0.080 0.000 1.379 968 H CB 0.700 30.501 29.762 0.066 0.000 1.464 968 H HN 0.216 nan 8.280 nan 0.000 0.563 969 R N 1.236 121.840 120.500 0.174 0.000 2.764 969 R HA 0.305 4.647 4.340 0.003 0.000 0.270 969 R C -0.543 175.763 176.300 0.009 0.000 1.014 969 R CA -1.052 55.084 56.100 0.061 0.000 0.904 969 R CB 1.455 31.841 30.300 0.143 0.000 1.236 969 R HN 0.631 nan 8.270 nan 0.000 0.466 970 M N 1.634 121.067 119.600 -0.279 0.000 2.248 970 M HA 0.075 4.557 4.480 0.003 0.000 0.345 970 M C 0.579 176.986 176.300 0.179 0.000 1.243 970 M CA 0.772 55.913 55.300 -0.265 0.000 1.090 970 M CB 0.311 32.432 32.600 -0.799 0.000 1.683 970 M HN 0.244 nan 8.290 nan 0.000 0.450 971 E N 1.649 121.923 120.200 0.124 0.000 2.409 971 E HA 0.040 4.392 4.350 0.003 0.000 0.257 971 E C -0.032 176.511 176.600 -0.094 0.000 1.150 971 E CA -0.202 56.241 56.400 0.072 0.000 0.942 971 E CB 0.504 30.214 29.700 0.015 0.000 0.979 971 E HN 0.439 nan 8.360 nan 0.000 0.447 972 R N 2.801 122.839 120.500 -0.770 0.000 2.473 972 R HA 0.021 4.363 4.340 0.003 0.000 0.315 972 R C -2.024 174.077 176.300 -0.332 0.000 0.972 972 R CA -1.023 54.447 56.100 -1.049 0.000 1.047 972 R CB 0.125 29.756 30.300 -1.116 0.000 0.932 972 R HN 0.274 nan 8.270 nan 0.000 0.411 973 P HA 0.140 nan 4.420 nan 0.000 0.277 973 P C -0.945 176.247 177.300 -0.179 0.000 1.271 973 P CA -0.444 62.559 63.100 -0.162 0.000 0.795 973 P CB 0.520 31.999 31.700 -0.369 0.000 1.101 974 D N -0.516 119.790 120.400 -0.156 0.000 2.382 974 D HA 0.047 4.689 4.640 0.003 0.000 0.240 974 D C 0.411 176.629 176.300 -0.135 0.000 1.146 974 D CA 0.306 54.230 54.000 -0.126 0.000 0.897 974 D CB -0.606 40.133 40.800 -0.101 0.000 1.197 974 D HN 0.399 nan 8.370 nan 0.000 0.432 975 N N -1.257 117.381 118.700 -0.104 0.000 2.725 975 N HA -0.211 4.531 4.740 0.003 0.000 0.249 975 N C -0.747 174.704 175.510 -0.098 0.000 1.103 975 N CA 0.193 53.187 53.050 -0.093 0.000 0.707 975 N CB -1.177 37.254 38.487 -0.093 0.000 1.043 975 N HN 0.309 nan 8.380 nan 0.000 0.553 976 C N 1.407 120.647 119.300 -0.101 0.000 2.351 976 C HA 0.627 5.089 4.460 0.003 0.000 0.326 976 C C 1.034 175.996 174.990 -0.046 0.000 1.272 976 C CA -0.217 58.753 59.018 -0.080 0.000 1.650 976 C CB 0.470 28.152 27.740 -0.097 0.000 2.257 976 C HN 0.454 nan 8.230 nan 0.000 0.505 977 S N 3.616 119.302 115.700 -0.023 0.000 2.600 977 S HA 0.407 4.879 4.470 0.003 0.000 0.265 977 S C 1.035 175.654 174.600 0.031 0.000 1.325 977 S CA 0.678 58.874 58.200 -0.006 0.000 1.002 977 S CB 1.115 64.309 63.200 -0.010 0.000 0.921 977 S HN 1.095 nan 8.310 nan 0.000 0.554 978 E N 0.640 120.861 120.200 0.034 0.000 2.208 978 E HA -0.039 4.313 4.350 0.003 0.000 0.193 978 E C 1.581 178.217 176.600 0.060 0.000 0.988 978 E CA 1.506 57.949 56.400 0.072 0.000 0.828 978 E CB -1.037 28.693 29.700 0.050 0.000 0.763 978 E HN 0.894 nan 8.360 nan 0.000 0.478 979 E N -0.745 119.470 120.200 0.024 0.000 2.158 979 E HA 0.025 4.377 4.350 0.003 0.000 0.191 979 E C 1.929 178.526 176.600 -0.005 0.000 0.982 979 E CA 1.180 57.581 56.400 0.002 0.000 0.823 979 E CB -0.106 29.593 29.700 -0.003 0.000 0.766 979 E HN 0.481 nan 8.360 nan 0.000 0.468 980 M N -0.458 119.151 119.600 0.014 0.000 2.098 980 M HA -0.097 4.385 4.480 0.003 0.000 0.262 980 M C 1.930 178.236 176.300 0.009 0.000 1.072 980 M CA 1.455 56.761 55.300 0.010 0.000 1.133 980 M CB -0.620 31.989 32.600 0.015 0.000 1.344 980 M HN 0.189 nan 8.290 nan 0.000 0.414 981 Y N 0.963 121.217 120.300 -0.078 0.000 2.207 981 Y HA -0.216 4.336 4.550 0.003 0.000 0.287 981 Y C 2.465 178.286 175.900 -0.132 0.000 1.156 981 Y CA 3.191 61.238 58.100 -0.088 0.000 1.182 981 Y CB -0.959 37.481 38.460 -0.034 0.000 0.979 981 Y HN 0.321 nan 8.280 nan 0.000 0.521 982 R N 0.406 120.800 120.500 -0.177 0.000 2.105 982 R HA -0.149 4.193 4.340 0.003 0.000 0.239 982 R C 2.132 178.263 176.300 -0.282 0.000 1.135 982 R CA 1.704 57.656 56.100 -0.247 0.000 0.967 982 R CB -1.701 28.535 30.300 -0.108 0.000 0.861 982 R HN 0.512 nan 8.270 nan 0.000 0.442 983 L N 0.429 121.521 121.223 -0.218 0.000 2.027 983 L HA -0.025 4.317 4.340 0.003 0.000 0.206 983 L C 2.614 179.251 176.870 -0.388 0.000 1.074 983 L CA 2.290 57.001 54.840 -0.215 0.000 0.745 983 L CB -0.455 41.547 42.059 -0.096 0.000 0.898 983 L HN 0.525 nan 8.230 nan 0.000 0.433 984 M N -1.154 118.133 119.600 -0.522 0.000 2.073 984 M HA -0.292 4.190 4.480 0.003 0.000 0.258 984 M C 2.252 177.699 176.300 -1.421 0.000 1.070 984 M CA 1.992 56.655 55.300 -1.062 0.000 1.103 984 M CB -0.819 31.131 32.600 -1.084 0.000 1.321 984 M HN 0.242 nan 8.290 nan 0.000 0.405 985 L N -0.302 120.323 121.223 -0.996 0.000 2.081 985 L HA -0.260 4.082 4.340 0.003 0.000 0.212 985 L C 2.710 179.307 176.870 -0.455 0.000 1.080 985 L CA 1.491 55.937 54.840 -0.657 0.000 0.754 985 L CB -0.743 40.975 42.059 -0.569 0.000 0.893 985 L HN 0.489 nan 8.230 nan 0.000 0.433 986 Q N -0.916 118.633 119.800 -0.418 0.000 2.230 986 Q HA -0.167 4.175 4.340 0.003 0.000 0.202 986 Q C 2.326 178.166 176.000 -0.267 0.000 0.963 986 Q CA 1.202 56.843 55.803 -0.270 0.000 0.866 986 Q CB 0.073 28.687 28.738 -0.207 0.000 0.931 986 Q HN 0.601 nan 8.270 nan 0.000 0.452 987 C N -0.543 118.493 119.300 -0.440 0.000 2.481 987 C HA -0.036 4.426 4.460 0.003 0.000 0.275 987 C C 1.128 175.960 174.990 -0.263 0.000 1.419 987 C CA -0.256 58.563 59.018 -0.332 0.000 1.773 987 C CB -0.801 26.704 27.740 -0.392 0.000 1.862 987 C HN 0.632 nan 8.230 nan 0.000 0.530 988 W N 1.111 122.108 121.300 -0.506 0.000 3.223 988 W HA 0.296 4.958 4.660 0.003 0.000 0.389 988 W C 0.363 176.692 176.519 -0.318 0.000 1.118 988 W CA -0.963 55.795 57.345 -0.978 0.000 1.902 988 W CB -0.836 27.868 29.460 -1.261 0.000 1.094 988 W HN 0.142 nan 8.180 nan 0.000 0.666 989 K N 0.691 121.138 120.400 0.079 0.000 2.485 989 K HA -0.067 4.255 4.320 0.003 0.000 0.277 989 K C 1.275 178.061 176.600 0.310 0.000 0.990 989 K CA -0.001 56.371 56.287 0.141 0.000 0.994 989 K CB 0.735 33.277 32.500 0.069 0.000 0.906 989 K HN 0.032 nan 8.250 nan 0.000 0.488 990 Q N 1.752 121.703 119.800 0.251 0.000 2.135 990 Q HA -0.166 4.176 4.340 0.003 0.000 0.204 990 Q C 0.415 176.511 176.000 0.160 0.000 0.981 990 Q CA 2.151 58.094 55.803 0.234 0.000 0.856 990 Q CB -0.280 28.533 28.738 0.124 0.000 0.902 990 Q HN 0.728 nan 8.270 nan 0.000 0.425 991 E N 0.442 120.712 120.200 0.116 0.000 2.115 991 E HA 0.341 4.692 4.350 0.003 0.000 0.282 991 E C -2.017 174.636 176.600 0.088 0.000 0.987 991 E CA -1.500 54.944 56.400 0.074 0.000 0.797 991 E CB 0.561 30.286 29.700 0.042 0.000 1.086 991 E HN 0.423 nan 8.360 nan 0.000 0.397 992 P HA -0.197 nan 4.420 nan 0.000 0.216 992 P C 0.661 177.994 177.300 0.054 0.000 1.150 992 P CA 1.065 64.218 63.100 0.087 0.000 0.843 992 P CB 0.414 32.152 31.700 0.063 0.000 0.787 993 D N -0.980 119.441 120.400 0.036 0.000 2.221 993 D HA -0.115 4.527 4.640 0.003 0.000 0.204 993 D C 1.586 177.892 176.300 0.010 0.000 0.982 993 D CA 0.992 55.003 54.000 0.018 0.000 0.857 993 D CB -0.264 40.545 40.800 0.014 0.000 0.934 993 D HN 0.158 nan 8.370 nan 0.000 0.475 994 K N 0.051 120.462 120.400 0.018 0.000 2.400 994 K HA 0.137 4.459 4.320 0.003 0.000 0.194 994 K C 0.986 177.578 176.600 -0.012 0.000 1.033 994 K CA -0.101 56.188 56.287 0.003 0.000 1.021 994 K CB 0.160 32.667 32.500 0.010 0.000 0.808 994 K HN 0.282 nan 8.250 nan 0.000 0.505 995 R N 1.825 122.323 120.500 -0.004 0.000 2.594 995 R HA 0.170 4.512 4.340 0.003 0.000 0.272 995 R C -2.354 173.899 176.300 -0.079 0.000 1.074 995 R CA -1.696 54.381 56.100 -0.039 0.000 1.105 995 R CB -0.170 30.128 30.300 -0.002 0.000 1.008 995 R HN 0.142 nan 8.270 nan 0.000 0.472 996 P HA 0.004 nan 4.420 nan 0.000 0.273 996 P C -0.394 176.789 177.300 -0.195 0.000 1.250 996 P CA -0.329 62.693 63.100 -0.131 0.000 0.793 996 P CB 0.537 32.155 31.700 -0.136 0.000 1.011 997 V N -2.376 117.439 119.914 -0.165 0.000 2.837 997 V HA 0.272 4.394 4.120 0.003 0.000 0.310 997 V C 1.349 177.314 176.094 -0.215 0.000 1.059 997 V CA -0.391 61.791 62.300 -0.196 0.000 1.004 997 V CB 0.066 31.849 31.823 -0.067 0.000 1.045 997 V HN 0.304 nan 8.190 nan 0.000 0.465 998 F N 2.264 122.144 119.950 -0.116 0.000 2.115 998 F HA -0.144 4.385 4.527 0.003 0.000 0.300 998 F C 2.704 178.412 175.800 -0.153 0.000 1.092 998 F CA 2.704 60.584 58.000 -0.200 0.000 1.245 998 F CB -1.054 37.809 39.000 -0.227 0.000 0.995 998 F HN 0.706 nan 8.300 nan 0.000 0.481 999 A N 0.114 122.978 122.820 0.072 0.000 1.892 999 A HA -0.236 4.086 4.320 0.003 0.000 0.218 999 A C 2.019 179.623 177.584 0.034 0.000 1.188 999 A CA 2.295 54.359 52.037 0.045 0.000 0.631 999 A CB -0.852 18.175 19.000 0.045 0.000 0.822 999 A HN 0.368 nan 8.150 nan 0.000 0.447 1000 D N -0.283 120.119 120.400 0.003 0.000 2.162 1000 D HA -0.029 4.613 4.640 0.003 0.000 0.203 1000 D C 1.914 178.215 176.300 0.000 0.000 0.967 1000 D CA 0.872 54.873 54.000 0.001 0.000 0.840 1000 D CB -0.385 40.404 40.800 -0.019 0.000 0.972 1000 D HN 0.533 nan 8.370 nan 0.000 0.482 1001 I N 1.203 121.749 120.570 -0.040 0.000 2.151 1001 I HA -0.305 3.867 4.170 0.003 0.000 0.243 1001 I C 2.393 178.546 176.117 0.061 0.000 1.080 1001 I CA 1.033 62.317 61.300 -0.028 0.000 1.339 1001 I CB -0.233 37.677 38.000 -0.151 0.000 1.039 1001 I HN -0.097 nan 8.210 nan 0.000 0.409 1002 S N 0.351 116.084 115.700 0.054 0.000 2.368 1002 S HA -0.243 4.229 4.470 0.003 0.000 0.225 1002 S C 2.466 177.269 174.600 0.339 0.000 1.030 1002 S CA 1.941 60.243 58.200 0.170 0.000 0.999 1002 S CB -0.500 62.713 63.200 0.021 0.000 0.844 1002 S HN 0.557 nan 8.310 nan 0.000 0.459 1003 K N 1.499 122.017 120.400 0.196 0.000 2.026 1003 K HA -0.172 4.150 4.320 0.003 0.000 0.208 1003 K C 1.629 178.299 176.600 0.116 0.000 1.048 1003 K CA 1.999 58.376 56.287 0.151 0.000 0.929 1003 K CB -1.408 31.147 32.500 0.091 0.000 0.713 1003 K HN 0.388 nan 8.250 nan 0.000 0.439 1004 D N 0.381 120.838 120.400 0.094 0.000 2.123 1004 D HA -0.098 4.543 4.640 0.003 0.000 0.196 1004 D C 1.861 178.214 176.300 0.089 0.000 0.992 1004 D CA 1.324 55.365 54.000 0.068 0.000 0.833 1004 D CB -0.090 40.737 40.800 0.045 0.000 0.954 1004 D HN 0.410 nan 8.370 nan 0.000 0.455 1005 L N -0.014 121.306 121.223 0.163 0.000 2.156 1005 L HA -0.064 4.278 4.340 0.003 0.000 0.208 1005 L C 2.783 179.704 176.870 0.085 0.000 1.095 1005 L CA 1.480 56.427 54.840 0.178 0.000 0.770 1005 L CB -0.717 41.543 42.059 0.336 0.000 0.914 1005 L HN 0.109 nan 8.230 nan 0.000 0.439 1006 E N 0.461 120.699 120.200 0.064 0.000 2.107 1006 E HA -0.222 4.129 4.350 0.003 0.000 0.191 1006 E C 2.323 178.878 176.600 -0.075 0.000 0.982 1006 E CA 1.445 57.769 56.400 -0.127 0.000 0.809 1006 E CB -0.583 29.025 29.700 -0.154 0.000 0.756 1006 E HN 0.256 nan 8.360 nan 0.000 0.459 1007 K N -0.100 120.291 120.400 -0.016 0.000 2.015 1007 K HA -0.195 4.127 4.320 0.003 0.000 0.216 1007 K C 2.509 179.094 176.600 -0.025 0.000 1.052 1007 K CA 2.042 58.319 56.287 -0.016 0.000 0.937 1007 K CB -0.821 31.680 32.500 0.002 0.000 0.719 1007 K HN 0.664 nan 8.250 nan 0.000 0.446 1008 M N -0.334 119.259 119.600 -0.012 0.000 2.149 1008 M HA -0.155 4.327 4.480 0.003 0.000 0.261 1008 M C 2.805 179.083 176.300 -0.037 0.000 1.064 1008 M CA 2.556 57.846 55.300 -0.016 0.000 1.102 1008 M CB -0.841 31.760 32.600 0.001 0.000 1.369 1008 M HN 0.475 nan 8.290 nan 0.000 0.408 1009 M N 0.153 119.720 119.600 -0.056 0.000 2.748 1009 M HA 0.177 4.659 4.480 0.003 0.000 0.241 1009 M C 0.780 177.028 176.300 -0.086 0.000 1.080 1009 M CA 0.906 56.155 55.300 -0.085 0.000 1.068 1009 M CB -1.814 30.706 32.600 -0.135 0.000 1.536 1009 M HN 0.119 nan 8.290 nan 0.000 0.540 1010 V N 0.000 119.874 119.914 -0.067 0.000 2.409 1010 V HA 0.000 4.122 4.120 0.003 0.000 0.244 1010 V CA 0.000 62.265 62.300 -0.059 0.000 1.235 1010 V CB 0.000 31.788 31.823 -0.059 0.000 1.184 1010 V HN 0.000 nan 8.190 nan 0.000 0.556