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 2j6m_1_A DATA FIRST_RESID 697 DATA SEQUENCE EAPNQALLRI LKETEFKKIK VLGSGAFGTV YKGLWIPEGE KVKIPVAIKE DATA SEQUENCE LREATSPKAN KEILDEAYVM ASVDNPHVCR LLGICLTSTV QLITQLMPFG DATA SEQUENCE CLLDYVREHK DNIGSQYLLN WCVQIAKGMN YLEDRRLVHR DLAARNVLVK DATA SEQUENCE TPQHVKITDF GLAKLLGAEE KEYHAEGGKV PIKWMALESI LHRIYTHQSD DATA SEQUENCE VWSYGVTVWE LMTFGSKPYD GIPASEISSI LEKGERLPQP PICTIDVYMI DATA SEQUENCE MVKCWMIDAD SRPKFRELII EFSKMARDPQ RYLVIQGDXX XXXXXXXXXX DATA SEQUENCE XXXXXXDEED MDDVVDADEY LIPQ 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 697 E HA 0.000 nan 4.350 nan 0.000 0.291 697 E C 0.000 176.603 176.600 0.005 0.000 1.382 697 E CA 0.000 56.404 56.400 0.006 0.000 0.976 697 E CB 0.000 29.703 29.700 0.006 0.000 0.812 698 A N 1.649 124.470 122.820 0.002 0.000 2.462 698 A HA 0.486 4.806 4.320 0.001 0.000 0.243 698 A C -1.909 175.677 177.584 0.003 0.000 1.076 698 A CA -0.675 51.362 52.037 0.000 0.000 0.773 698 A CB -0.609 18.388 19.000 -0.005 0.000 1.010 698 A HN 0.375 nan 8.150 nan 0.000 0.493 699 P HA 0.120 nan 4.420 nan 0.000 0.282 699 P C -0.744 176.554 177.300 -0.004 0.000 1.262 699 P CA -0.396 62.706 63.100 0.004 0.000 0.773 699 P CB 0.407 32.108 31.700 0.003 0.000 0.879 700 N N 3.007 121.707 118.700 0.001 0.000 2.434 700 N HA -0.011 4.730 4.740 0.001 0.000 0.273 700 N C 0.494 175.975 175.510 -0.049 0.000 1.210 700 N CA -0.191 52.841 53.050 -0.030 0.000 0.992 700 N CB 0.185 38.659 38.487 -0.023 0.000 1.355 700 N HN 0.325 nan 8.380 nan 0.000 0.495 701 Q N 1.657 121.429 119.800 -0.046 0.000 2.253 701 Q HA 0.121 4.462 4.340 0.001 0.000 0.210 701 Q C 0.229 176.192 176.000 -0.061 0.000 0.907 701 Q CA -0.352 55.425 55.803 -0.044 0.000 0.948 701 Q CB 0.525 29.246 28.738 -0.028 0.000 1.033 701 Q HN 0.565 nan 8.270 nan 0.000 0.471 702 A N 1.063 123.824 122.820 -0.098 0.000 2.483 702 A HA 0.215 4.535 4.320 0.001 0.000 0.238 702 A C -0.163 177.365 177.584 -0.092 0.000 1.070 702 A CA -0.031 51.939 52.037 -0.111 0.000 0.770 702 A CB 0.269 19.159 19.000 -0.183 0.000 1.008 702 A HN 0.442 nan 8.150 nan 0.000 0.497 703 L N 2.633 123.815 121.223 -0.069 0.000 2.264 703 L HA 0.282 4.623 4.340 0.001 0.000 0.287 703 L C -0.303 176.538 176.870 -0.048 0.000 1.039 703 L CA -0.663 54.150 54.840 -0.045 0.000 0.829 703 L CB 1.105 43.151 42.059 -0.022 0.000 1.211 703 L HN 0.703 nan 8.230 nan 0.000 0.427 704 L N 4.930 126.122 121.223 -0.052 0.000 2.361 704 L HA 0.289 4.629 4.340 0.001 0.000 0.278 704 L C 0.188 177.046 176.870 -0.020 0.000 1.113 704 L CA 0.333 55.143 54.840 -0.050 0.000 0.849 704 L CB 0.554 42.585 42.059 -0.046 0.000 1.155 704 L HN 0.515 nan 8.230 nan 0.000 0.452 705 R N 5.400 125.890 120.500 -0.018 0.000 2.265 705 R HA 0.476 4.817 4.340 0.001 0.000 0.319 705 R C -0.830 175.471 176.300 0.002 0.000 1.006 705 R CA -0.765 55.343 56.100 0.013 0.000 0.880 705 R CB 0.666 30.993 30.300 0.045 0.000 1.077 705 R HN 0.625 nan 8.270 nan 0.000 0.454 706 I N 6.348 126.936 120.570 0.030 0.000 2.396 706 I HA 0.247 4.417 4.170 0.001 0.000 0.292 706 I C -0.110 176.048 176.117 0.067 0.000 0.999 706 I CA -0.466 60.853 61.300 0.032 0.000 1.310 706 I CB 1.211 39.233 38.000 0.036 0.000 1.404 706 I HN 0.550 nan 8.210 nan 0.000 0.496 707 L N 6.022 127.288 121.223 0.071 0.000 2.356 707 L HA 0.446 4.786 4.340 0.001 0.000 0.277 707 L C 0.201 177.176 176.870 0.177 0.000 0.996 707 L CA -0.962 53.969 54.840 0.152 0.000 0.822 707 L CB 1.700 43.817 42.059 0.097 0.000 1.256 707 L HN 0.479 nan 8.230 nan 0.000 0.413 708 K N 1.621 122.112 120.400 0.153 0.000 2.319 708 K HA 0.015 4.335 4.320 0.001 0.000 0.265 708 K C 0.663 177.223 176.600 -0.067 0.000 1.000 708 K CA -0.190 56.127 56.287 0.050 0.000 0.943 708 K CB 1.298 33.820 32.500 0.037 0.000 0.950 708 K HN 0.605 nan 8.250 nan 0.000 0.485 709 E N 1.044 121.126 120.200 -0.197 0.000 2.285 709 E HA -0.122 4.228 4.350 0.001 0.000 0.194 709 E C 1.230 177.474 176.600 -0.593 0.000 0.997 709 E CA 1.105 57.187 56.400 -0.531 0.000 0.845 709 E CB 0.234 29.741 29.700 -0.321 0.000 0.782 709 E HN 0.741 nan 8.360 nan 0.000 0.491 710 T N -2.083 112.297 114.554 -0.291 0.000 3.035 710 T HA -0.036 4.315 4.350 0.001 0.000 0.268 710 T C 1.494 176.096 174.700 -0.163 0.000 1.109 710 T CA 0.596 62.573 62.100 -0.205 0.000 1.119 710 T CB -0.017 68.789 68.868 -0.103 0.000 0.900 710 T HN 0.111 nan 8.240 nan 0.000 0.503 711 E N 0.534 120.660 120.200 -0.123 0.000 2.478 711 E HA 0.140 4.490 4.350 0.001 0.000 0.198 711 E C -0.402 176.417 176.600 0.365 0.000 1.046 711 E CA 0.269 56.762 56.400 0.154 0.000 0.870 711 E CB 0.043 30.004 29.700 0.434 0.000 0.818 711 E HN 0.841 nan 8.360 nan 0.000 0.527 712 F N -1.709 118.341 119.950 0.167 0.000 2.615 712 F HA 0.524 5.052 4.527 0.001 0.000 0.312 712 F C -1.342 174.487 175.800 0.048 0.000 1.119 712 F CA -1.618 56.475 58.000 0.155 0.000 0.979 712 F CB 0.987 40.093 39.000 0.177 0.000 1.266 712 F HN -0.448 nan 8.300 nan 0.000 0.444 713 K N 3.365 123.892 120.400 0.212 0.000 2.292 713 K HA 0.326 4.647 4.320 0.001 0.000 0.270 713 K C -0.522 176.154 176.600 0.127 0.000 1.062 713 K CA -0.584 55.764 56.287 0.102 0.000 0.916 713 K CB 1.119 33.653 32.500 0.056 0.000 1.166 713 K HN 0.522 nan 8.250 nan 0.000 0.458 714 K N 2.451 122.908 120.400 0.094 0.000 2.355 714 K HA 0.147 4.468 4.320 0.001 0.000 0.270 714 K C 0.450 177.096 176.600 0.077 0.000 1.003 714 K CA 0.256 56.581 56.287 0.063 0.000 0.957 714 K CB 0.608 33.056 32.500 -0.088 0.000 0.939 714 K HN 0.537 nan 8.250 nan 0.000 0.482 715 I N 1.006 121.645 120.570 0.115 0.000 4.607 715 I HA -0.005 4.165 4.170 0.001 0.000 0.324 715 I C -0.157 176.030 176.117 0.117 0.000 1.279 715 I CA -0.032 61.327 61.300 0.098 0.000 1.286 715 I CB 0.560 38.602 38.000 0.069 0.000 1.265 715 I HN 0.630 nan 8.210 nan 0.000 0.446 716 K N 0.020 120.524 120.400 0.173 0.000 2.703 716 K HA 0.419 4.739 4.320 0.001 0.000 0.285 716 K C -1.323 175.318 176.600 0.067 0.000 1.014 716 K CA -0.823 55.538 56.287 0.124 0.000 0.858 716 K CB 1.807 34.337 32.500 0.050 0.000 1.467 716 K HN -0.263 nan 8.250 nan 0.000 0.383 717 V N 2.452 122.309 119.914 -0.096 0.000 2.732 717 V HA 0.215 4.336 4.120 0.001 0.000 0.297 717 V C 0.786 176.777 176.094 -0.171 0.000 1.060 717 V CA -0.276 61.833 62.300 -0.319 0.000 1.038 717 V CB 0.912 32.522 31.823 -0.355 0.000 1.003 717 V HN 0.746 nan 8.190 nan 0.000 0.481 718 L N 1.939 123.053 121.223 -0.182 0.000 2.854 718 L HA 0.503 4.844 4.340 0.001 0.000 0.249 718 L C 0.959 177.764 176.870 -0.108 0.000 1.091 718 L CA 0.588 55.368 54.840 -0.100 0.000 0.935 718 L CB 0.782 42.806 42.059 -0.059 0.000 1.367 718 L HN 0.802 nan 8.230 nan 0.000 0.524 719 G N 0.211 108.912 108.800 -0.164 0.000 2.378 719 G HA2 0.262 4.222 3.960 0.001 0.000 0.291 719 G HA3 0.262 4.222 3.960 0.001 0.000 0.291 719 G C -0.174 174.577 174.900 -0.247 0.000 1.421 719 G CA -0.123 44.879 45.100 -0.164 0.000 1.154 719 G HN -0.023 nan 8.290 nan 0.000 0.590 720 S N 1.434 116.989 115.700 -0.242 0.000 3.456 720 S HA 0.441 4.912 4.470 0.001 0.000 0.229 720 S C 1.194 175.610 174.600 -0.307 0.000 1.416 720 S CA -0.061 57.983 58.200 -0.260 0.000 1.197 720 S CB 0.316 63.399 63.200 -0.195 0.000 1.201 720 S HN 1.064 nan 8.310 nan 0.000 0.479 721 G N 0.695 109.205 108.800 -0.484 0.000 2.464 721 G HA2 0.357 4.317 3.960 0.001 0.000 0.231 721 G HA3 0.357 4.317 3.960 0.001 0.000 0.231 721 G C 1.094 175.635 174.900 -0.598 0.000 1.267 721 G CA -0.318 44.325 45.100 -0.762 0.000 0.863 721 G HN 0.725 nan 8.290 nan 0.000 0.559 722 A N 2.182 124.783 122.820 -0.364 0.000 1.986 722 A HA -0.095 4.225 4.320 0.001 0.000 0.220 722 A C 1.975 179.510 177.584 -0.082 0.000 1.171 722 A CA 2.140 54.095 52.037 -0.137 0.000 0.640 722 A CB -0.528 18.467 19.000 -0.008 0.000 0.811 722 A HN 1.136 nan 8.150 nan 0.000 0.451 723 F N -1.855 118.091 119.950 -0.007 0.000 2.367 723 F HA 0.459 4.986 4.527 0.001 0.000 0.298 723 F C 0.879 176.679 175.800 0.000 0.000 1.094 723 F CA 0.047 58.045 58.000 -0.004 0.000 1.409 723 F CB -0.638 38.357 39.000 -0.009 0.000 1.064 723 F HN 0.362 nan 8.300 nan 0.000 0.528 724 G N 0.147 108.752 108.800 -0.325 0.000 2.405 724 G HA2 0.356 4.316 3.960 0.001 0.000 0.303 724 G HA3 0.356 4.316 3.960 0.001 0.000 0.303 724 G C -0.884 173.864 174.900 -0.253 0.000 1.644 724 G CA -0.562 44.458 45.100 -0.134 0.000 0.899 724 G HN 0.368 nan 8.290 nan 0.000 0.667 725 T N -1.582 112.892 114.554 -0.133 0.000 2.898 725 T HA 0.601 4.951 4.350 0.001 0.000 0.301 725 T C 0.081 174.717 174.700 -0.108 0.000 1.049 725 T CA -0.453 61.529 62.100 -0.196 0.000 1.095 725 T CB 1.736 70.467 68.868 -0.229 0.000 0.976 725 T HN 1.114 nan 8.240 nan 0.000 0.539 726 V N 2.760 122.549 119.914 -0.207 0.000 2.638 726 V HA 0.477 4.597 4.120 0.001 0.000 0.306 726 V C -1.231 174.778 176.094 -0.141 0.000 1.052 726 V CA -1.032 61.240 62.300 -0.048 0.000 0.885 726 V CB 1.183 32.993 31.823 -0.022 0.000 0.999 726 V HN 0.900 nan 8.190 nan 0.000 0.424 727 Y N 2.021 122.310 120.300 -0.020 0.000 2.567 727 Y HA 0.612 5.163 4.550 0.001 0.000 0.333 727 Y C 0.302 176.191 175.900 -0.019 0.000 1.106 727 Y CA -1.008 57.084 58.100 -0.013 0.000 1.157 727 Y CB 1.542 40.005 38.460 0.004 0.000 1.277 727 Y HN 0.556 nan 8.280 nan 0.000 0.490 728 K N 0.419 120.921 120.400 0.170 0.000 2.090 728 K HA 0.790 5.110 4.320 0.001 0.000 0.249 728 K C -0.318 176.350 176.600 0.113 0.000 0.995 728 K CA -0.250 56.089 56.287 0.087 0.000 0.914 728 K CB 1.093 33.624 32.500 0.051 0.000 1.057 728 K HN 0.926 nan 8.250 nan 0.000 0.462 729 G N 1.027 109.870 108.800 0.071 0.000 2.322 729 G HA2 0.332 4.292 3.960 0.001 0.000 0.295 729 G HA3 0.332 4.292 3.960 0.001 0.000 0.295 729 G C -2.093 172.858 174.900 0.085 0.000 1.369 729 G CA -0.913 44.239 45.100 0.086 0.000 0.821 729 G HN 0.519 nan 8.290 nan 0.000 0.536 730 L N -0.632 120.670 121.223 0.131 0.000 2.354 730 L HA 0.795 5.135 4.340 0.001 0.000 0.264 730 L C -1.319 175.725 176.870 0.289 0.000 1.008 730 L CA -0.828 54.103 54.840 0.152 0.000 0.819 730 L CB 2.682 44.802 42.059 0.102 0.000 1.339 730 L HN 0.697 nan 8.230 nan 0.000 0.420 731 W N 4.178 125.489 121.300 0.018 0.000 2.739 731 W HA 0.668 5.329 4.660 0.001 0.000 0.331 731 W C -1.674 174.834 176.519 -0.018 0.000 1.049 731 W CA -1.059 56.312 57.345 0.044 0.000 1.234 731 W CB 1.248 30.682 29.460 -0.045 0.000 1.404 731 W HN 0.147 nan 8.180 nan 0.000 0.477 732 I N 9.353 129.774 120.570 -0.248 0.000 2.537 732 I HA 0.256 4.427 4.170 0.001 0.000 0.276 732 I C -1.762 173.999 176.117 -0.594 0.000 1.063 732 I CA -1.917 59.137 61.300 -0.409 0.000 1.144 732 I CB 1.107 39.011 38.000 -0.160 0.000 1.252 732 I HN 0.130 nan 8.210 nan 0.000 0.480 733 P HA -0.082 nan 4.420 nan 0.000 0.275 733 P C 0.886 178.003 177.300 -0.305 0.000 1.239 733 P CA 0.094 62.710 63.100 -0.807 0.000 0.820 733 P CB 0.579 31.733 31.700 -0.910 0.000 0.909 734 E N 0.099 120.220 120.200 -0.132 0.000 1.907 734 E HA -0.188 4.163 4.350 0.001 0.000 0.234 734 E C 1.055 177.613 176.600 -0.070 0.000 0.881 734 E CA 2.016 58.389 56.400 -0.044 0.000 0.985 734 E CB -1.172 28.527 29.700 -0.002 0.000 0.795 734 E HN 0.653 nan 8.360 nan 0.000 0.595 735 G N 0.444 109.212 108.800 -0.052 0.000 2.955 735 G HA2 0.311 4.272 3.960 0.001 0.000 0.336 735 G HA3 0.311 4.272 3.960 0.001 0.000 0.336 735 G C 0.185 175.051 174.900 -0.057 0.000 1.264 735 G CA -0.339 44.729 45.100 -0.052 0.000 1.096 735 G HN 0.085 nan 8.290 nan 0.000 0.486 736 E N 1.109 121.252 120.200 -0.096 0.000 2.505 736 E HA 0.057 4.408 4.350 0.001 0.000 0.212 736 E C 0.464 177.013 176.600 -0.084 0.000 0.825 736 E CA -0.162 56.190 56.400 -0.080 0.000 1.333 736 E CB 0.750 30.375 29.700 -0.125 0.000 1.319 736 E HN 0.640 nan 8.360 nan 0.000 0.658 737 K N 1.323 121.655 120.400 -0.113 0.000 3.549 737 K HA -0.140 4.180 4.320 0.001 0.000 0.275 737 K C -1.244 175.294 176.600 -0.104 0.000 1.060 737 K CA 0.545 56.777 56.287 -0.093 0.000 0.812 737 K CB -1.674 30.793 32.500 -0.055 0.000 1.374 737 K HN 0.071 nan 8.250 nan 0.000 0.455 738 V N -1.845 117.970 119.914 -0.166 0.000 3.147 738 V HA 0.667 4.788 4.120 0.001 0.000 0.299 738 V C -0.857 175.102 176.094 -0.225 0.000 1.302 738 V CA -1.218 60.979 62.300 -0.171 0.000 1.015 738 V CB 2.013 33.715 31.823 -0.201 0.000 1.086 738 V HN 0.256 nan 8.190 nan 0.000 0.437 739 K N 2.788 123.093 120.400 -0.157 0.000 2.316 739 K HA 0.855 5.175 4.320 0.001 0.000 0.251 739 K C -1.438 175.103 176.600 -0.098 0.000 0.934 739 K CA -0.633 55.575 56.287 -0.130 0.000 0.802 739 K CB 2.791 35.254 32.500 -0.060 0.000 1.171 739 K HN 0.719 nan 8.250 nan 0.000 0.426 740 I N 3.079 123.622 120.570 -0.044 0.000 2.468 740 I HA 0.270 4.441 4.170 0.001 0.000 0.285 740 I C -2.502 173.668 176.117 0.088 0.000 1.039 740 I CA -2.639 58.679 61.300 0.030 0.000 1.074 740 I CB 2.068 40.111 38.000 0.072 0.000 1.228 740 I HN 0.251 nan 8.210 nan 0.000 0.436 741 P HA 0.080 nan 4.420 nan 0.000 0.265 741 P C -0.836 176.485 177.300 0.035 0.000 1.193 741 P CA 0.012 63.133 63.100 0.035 0.000 0.765 741 P CB 0.619 32.324 31.700 0.008 0.000 0.823 742 V N -0.277 119.647 119.914 0.018 0.000 3.188 742 V HA 0.925 5.045 4.120 0.001 0.000 0.305 742 V C -1.054 175.017 176.094 -0.038 0.000 1.232 742 V CA -1.539 60.743 62.300 -0.029 0.000 1.043 742 V CB 1.855 33.621 31.823 -0.096 0.000 1.068 742 V HN 0.517 nan 8.190 nan 0.000 0.439 743 A N 2.452 125.238 122.820 -0.058 0.000 2.337 743 A HA 0.952 5.272 4.320 0.001 0.000 0.329 743 A C -0.711 176.833 177.584 -0.067 0.000 1.146 743 A CA -0.726 51.295 52.037 -0.027 0.000 0.800 743 A CB 0.885 19.876 19.000 -0.015 0.000 1.220 743 A HN 0.977 nan 8.150 nan 0.000 0.472 744 I N 1.846 122.413 120.570 -0.005 0.000 2.447 744 I HA 0.375 4.545 4.170 0.001 0.000 0.287 744 I C -0.215 175.958 176.117 0.093 0.000 1.023 744 I CA -0.349 60.928 61.300 -0.040 0.000 1.083 744 I CB 2.006 39.950 38.000 -0.094 0.000 1.245 744 I HN 0.691 nan 8.210 nan 0.000 0.434 745 K N 7.791 128.220 120.400 0.049 0.000 2.450 745 K HA 0.438 4.759 4.320 0.001 0.000 0.257 745 K C -0.897 175.756 176.600 0.089 0.000 0.953 745 K CA -0.451 55.897 56.287 0.102 0.000 0.844 745 K CB 1.485 34.040 32.500 0.092 0.000 1.103 745 K HN 0.728 nan 8.250 nan 0.000 0.429 746 E N 2.402 122.676 120.200 0.123 0.000 2.195 746 E HA 0.378 4.728 4.350 0.001 0.000 0.271 746 E C -0.206 176.455 176.600 0.102 0.000 0.923 746 E CA -0.999 55.458 56.400 0.096 0.000 0.790 746 E CB 1.488 31.243 29.700 0.092 0.000 1.155 746 E HN 0.415 nan 8.360 nan 0.000 0.402 747 L N 4.448 125.722 121.223 0.085 0.000 2.704 747 L HA 0.110 4.451 4.340 0.001 0.000 0.279 747 L C 1.481 178.398 176.870 0.077 0.000 1.147 747 L CA 0.283 55.177 54.840 0.090 0.000 0.994 747 L CB -1.531 40.570 42.059 0.070 0.000 1.332 747 L HN 0.854 nan 8.230 nan 0.000 0.471 748 R N 0.719 121.264 120.500 0.075 0.000 3.726 748 R HA -0.289 4.051 4.340 0.001 0.000 0.460 748 R C 1.435 177.763 176.300 0.046 0.000 0.286 748 R CA 2.676 58.799 56.100 0.038 0.000 1.156 748 R CB -0.852 29.469 30.300 0.034 0.000 0.783 748 R HN 0.950 nan 8.270 nan 0.000 0.499 749 E N -1.266 118.958 120.200 0.041 0.000 3.968 749 E HA 0.327 4.677 4.350 0.001 0.000 0.219 749 E C -0.476 176.144 176.600 0.033 0.000 1.310 749 E CA 0.508 56.932 56.400 0.040 0.000 1.622 749 E CB -0.256 29.463 29.700 0.031 0.000 1.730 749 E HN 0.477 nan 8.360 nan 0.000 0.629 750 A N 1.318 124.154 122.820 0.027 0.000 2.520 750 A HA 0.284 4.604 4.320 0.001 0.000 0.235 750 A C 0.022 177.621 177.584 0.025 0.000 1.065 750 A CA 0.681 52.731 52.037 0.023 0.000 0.764 750 A CB -0.030 18.981 19.000 0.020 0.000 1.002 750 A HN 0.189 nan 8.150 nan 0.000 0.502 751 T N 2.396 116.963 114.554 0.021 0.000 3.005 751 T HA 0.406 4.757 4.350 0.001 0.000 0.323 751 T C 0.252 174.962 174.700 0.017 0.000 1.131 751 T CA 0.195 62.307 62.100 0.020 0.000 0.977 751 T CB -0.276 68.602 68.868 0.017 0.000 1.055 751 T HN 0.831 nan 8.240 nan 0.000 0.562 752 S N 3.117 118.829 115.700 0.019 0.000 2.420 752 S HA 0.380 4.851 4.470 0.001 0.000 0.313 752 S C -1.978 172.631 174.600 0.014 0.000 1.079 752 S CA -1.621 56.588 58.200 0.016 0.000 1.104 752 S CB 1.568 64.778 63.200 0.017 0.000 0.969 752 S HN 0.117 nan 8.310 nan 0.000 0.471 753 P HA -0.267 nan 4.420 nan 0.000 0.219 753 P C 1.115 178.419 177.300 0.007 0.000 1.153 753 P CA 1.741 64.846 63.100 0.008 0.000 0.865 753 P CB 0.004 31.707 31.700 0.006 0.000 0.788 754 K N -0.805 119.599 120.400 0.007 0.000 2.002 754 K HA -0.076 4.244 4.320 0.001 0.000 0.209 754 K C 2.223 178.827 176.600 0.007 0.000 1.048 754 K CA 1.689 57.979 56.287 0.006 0.000 0.930 754 K CB -1.058 31.446 32.500 0.007 0.000 0.714 754 K HN 0.044 nan 8.250 nan 0.000 0.438 755 A N 2.522 125.350 122.820 0.013 0.000 1.902 755 A HA -0.167 4.153 4.320 0.001 0.000 0.217 755 A C 1.964 179.557 177.584 0.016 0.000 1.181 755 A CA 1.463 53.511 52.037 0.018 0.000 0.623 755 A CB -0.624 18.394 19.000 0.031 0.000 0.818 755 A HN 0.301 nan 8.150 nan 0.000 0.443 756 N N 0.012 118.722 118.700 0.016 0.000 2.192 756 N HA -0.210 4.530 4.740 0.001 0.000 0.188 756 N C 1.773 177.288 175.510 0.008 0.000 1.013 756 N CA 1.552 54.611 53.050 0.015 0.000 0.863 756 N CB -0.268 38.228 38.487 0.014 0.000 0.990 756 N HN 0.610 nan 8.380 nan 0.000 0.430 757 K N 1.692 122.092 120.400 0.001 0.000 2.026 757 K HA -0.149 4.171 4.320 0.001 0.000 0.208 757 K C 1.467 178.059 176.600 -0.013 0.000 1.048 757 K CA 1.309 57.591 56.287 -0.009 0.000 0.929 757 K CB 0.045 32.536 32.500 -0.014 0.000 0.713 757 K HN 0.270 nan 8.250 nan 0.000 0.439 758 E N 0.657 120.850 120.200 -0.012 0.000 2.107 758 E HA -0.131 4.219 4.350 0.001 0.000 0.191 758 E C 2.077 178.672 176.600 -0.009 0.000 0.982 758 E CA 0.910 57.298 56.400 -0.019 0.000 0.809 758 E CB -0.153 29.532 29.700 -0.025 0.000 0.756 758 E HN 0.373 nan 8.360 nan 0.000 0.459 759 I N 0.946 121.519 120.570 0.005 0.000 2.361 759 I HA -0.245 3.925 4.170 0.001 0.000 0.251 759 I C 1.828 177.957 176.117 0.020 0.000 1.133 759 I CA 1.037 62.347 61.300 0.017 0.000 1.413 759 I CB 0.170 38.188 38.000 0.029 0.000 1.073 759 I HN 0.110 nan 8.210 nan 0.000 0.424 760 L N 0.130 121.364 121.223 0.018 0.000 2.240 760 L HA -0.113 4.227 4.340 0.001 0.000 0.211 760 L C 1.980 178.879 176.870 0.048 0.000 1.106 760 L CA 0.614 55.472 54.840 0.030 0.000 0.793 760 L CB -0.626 41.448 42.059 0.025 0.000 0.927 760 L HN 0.229 nan 8.230 nan 0.000 0.446 761 D N 0.110 120.520 120.400 0.016 0.000 2.144 761 D HA -0.220 4.421 4.640 0.001 0.000 0.200 761 D C 1.928 178.263 176.300 0.059 0.000 0.978 761 D CA 1.132 55.134 54.000 0.003 0.000 0.833 761 D CB 0.234 41.002 40.800 -0.053 0.000 0.961 761 D HN 0.408 nan 8.370 nan 0.000 0.470 762 E N 0.756 120.983 120.200 0.046 0.000 2.047 762 E HA -0.137 4.213 4.350 0.001 0.000 0.191 762 E C 2.058 178.700 176.600 0.070 0.000 0.987 762 E CA 0.986 57.430 56.400 0.073 0.000 0.799 762 E CB 0.035 29.769 29.700 0.057 0.000 0.752 762 E HN 0.117 nan 8.360 nan 0.000 0.449 763 A N 0.364 123.216 122.820 0.053 0.000 1.940 763 A HA -0.230 4.090 4.320 0.001 0.000 0.219 763 A C 2.064 179.659 177.584 0.019 0.000 1.176 763 A CA 1.680 53.731 52.037 0.024 0.000 0.631 763 A CB -0.991 18.020 19.000 0.019 0.000 0.814 763 A HN 0.610 nan 8.150 nan 0.000 0.446 764 Y N 0.662 120.925 120.300 -0.061 0.000 2.089 764 Y HA -0.196 4.355 4.550 0.001 0.000 0.282 764 Y C 2.392 178.225 175.900 -0.112 0.000 1.139 764 Y CA 2.156 60.212 58.100 -0.074 0.000 1.123 764 Y CB -0.576 37.844 38.460 -0.066 0.000 0.980 764 Y HN 0.056 nan 8.280 nan 0.000 0.493 765 V N 0.882 120.894 119.914 0.163 0.000 2.287 765 V HA -0.385 3.736 4.120 0.001 0.000 0.248 765 V C 2.527 178.420 176.094 -0.335 0.000 1.053 765 V CA 2.418 64.677 62.300 -0.068 0.000 1.027 765 V CB -0.743 31.022 31.823 -0.096 0.000 0.646 765 V HN 0.568 nan 8.190 nan 0.000 0.447 766 M N -0.354 119.075 119.600 -0.284 0.000 2.446 766 M HA -0.077 4.403 4.480 0.001 0.000 0.263 766 M C 1.773 177.952 176.300 -0.202 0.000 1.066 766 M CA 1.564 56.691 55.300 -0.288 0.000 1.087 766 M CB -0.137 32.443 32.600 -0.034 0.000 1.406 766 M HN 0.386 nan 8.290 nan 0.000 0.459 767 A N -1.552 121.146 122.820 -0.203 0.000 2.238 767 A HA 0.107 4.427 4.320 0.001 0.000 0.210 767 A C 1.641 179.097 177.584 -0.213 0.000 1.179 767 A CA 0.530 52.457 52.037 -0.183 0.000 0.827 767 A CB -0.037 18.853 19.000 -0.183 0.000 0.856 767 A HN 0.429 nan 8.150 nan 0.000 0.488 768 S N -0.132 115.409 115.700 -0.266 0.000 2.572 768 S HA 0.311 4.782 4.470 0.001 0.000 0.228 768 S C 0.308 174.831 174.600 -0.127 0.000 0.963 768 S CA 0.317 58.376 58.200 -0.235 0.000 0.939 768 S CB -0.264 62.748 63.200 -0.313 0.000 0.804 768 S HN 0.660 nan 8.310 nan 0.000 0.480 769 V N -0.687 119.164 119.914 -0.104 0.000 2.769 769 V HA 0.831 4.951 4.120 0.001 0.000 0.312 769 V C -1.482 174.616 176.094 0.008 0.000 1.061 769 V CA -0.918 61.410 62.300 0.047 0.000 0.931 769 V CB 2.150 33.976 31.823 0.005 0.000 1.010 769 V HN 0.006 nan 8.190 nan 0.000 0.433 770 D N 2.876 123.275 120.400 -0.002 0.000 2.411 770 D HA 0.354 4.994 4.640 0.001 0.000 0.239 770 D C -1.257 174.757 176.300 -0.475 0.000 1.307 770 D CA 0.011 53.911 54.000 -0.166 0.000 0.930 770 D CB 0.539 41.300 40.800 -0.065 0.000 1.395 770 D HN 0.865 nan 8.370 nan 0.000 0.536 771 N N 2.944 121.311 118.700 -0.555 0.000 2.308 771 N HA 0.295 5.035 4.740 0.001 0.000 0.283 771 N C -2.333 172.977 175.510 -0.333 0.000 1.105 771 N CA -1.618 51.049 53.050 -0.638 0.000 0.840 771 N CB 2.624 40.376 38.487 -1.224 0.000 1.633 771 N HN -0.072 nan 8.380 nan 0.000 0.476 772 P HA -0.023 nan 4.420 nan 0.000 0.229 772 P C -0.191 176.856 177.300 -0.421 0.000 1.150 772 P CA 1.193 64.096 63.100 -0.329 0.000 0.765 772 P CB -0.011 31.447 31.700 -0.404 0.000 0.783 773 H N -1.962 117.113 119.070 0.009 0.000 2.562 773 H HA 0.399 4.956 4.556 0.001 0.000 0.249 773 H C -0.396 174.965 175.328 0.054 0.000 1.195 773 H CA -0.124 55.962 56.048 0.062 0.000 0.938 773 H CB 0.691 30.475 29.762 0.036 0.000 1.891 773 H HN -0.091 nan 8.280 nan 0.000 0.595 774 V N 0.865 120.836 119.914 0.094 0.000 2.932 774 V HA 0.129 4.250 4.120 0.001 0.000 0.307 774 V C 0.042 176.207 176.094 0.119 0.000 1.147 774 V CA -0.786 61.614 62.300 0.168 0.000 0.951 774 V CB 2.703 34.633 31.823 0.179 0.000 1.031 774 V HN 0.343 nan 8.190 nan 0.000 0.426 775 C N 4.525 123.944 119.300 0.198 0.000 2.482 775 C HA 0.474 4.935 4.460 0.001 0.000 0.378 775 C C 0.687 175.756 174.990 0.133 0.000 1.284 775 C CA -0.331 58.767 59.018 0.133 0.000 1.826 775 C CB -0.397 27.420 27.740 0.129 0.000 2.473 775 C HN 0.863 nan 8.230 nan 0.000 0.562 776 R N 2.572 123.092 120.500 0.033 0.000 2.486 776 R HA 0.551 4.891 4.340 0.001 0.000 0.286 776 R C -0.579 175.708 176.300 -0.022 0.000 0.999 776 R CA -0.762 55.329 56.100 -0.014 0.000 0.993 776 R CB 0.742 31.019 30.300 -0.039 0.000 1.084 776 R HN 0.675 nan 8.270 nan 0.000 0.487 777 L N 4.609 125.802 121.223 -0.050 0.000 2.380 777 L HA 0.122 4.462 4.340 0.001 0.000 0.273 777 L C 0.453 177.271 176.870 -0.087 0.000 1.138 777 L CA 0.516 55.314 54.840 -0.070 0.000 0.832 777 L CB 0.905 42.916 42.059 -0.081 0.000 1.124 777 L HN 0.817 nan 8.230 nan 0.000 0.454 778 L N 4.194 125.334 121.223 -0.138 0.000 2.249 778 L HA 0.403 4.743 4.340 0.001 0.000 0.207 778 L C 0.980 177.717 176.870 -0.221 0.000 1.090 778 L CA 0.620 55.358 54.840 -0.169 0.000 0.802 778 L CB -0.299 41.582 42.059 -0.298 0.000 0.947 778 L HN 0.903 nan 8.230 nan 0.000 0.453 779 G N -0.156 108.496 108.800 -0.246 0.000 2.336 779 G HA2 0.264 4.225 3.960 0.001 0.000 0.300 779 G HA3 0.264 4.225 3.960 0.001 0.000 0.300 779 G C -1.537 173.240 174.900 -0.205 0.000 1.375 779 G CA -0.647 44.333 45.100 -0.200 0.000 0.885 779 G HN 0.012 nan 8.290 nan 0.000 0.599 780 I N -2.515 117.980 120.570 -0.124 0.000 2.910 780 I HA 0.842 5.012 4.170 0.001 0.000 0.310 780 I C -0.283 175.810 176.117 -0.041 0.000 1.043 780 I CA -1.254 59.992 61.300 -0.090 0.000 1.053 780 I CB 2.236 40.212 38.000 -0.041 0.000 1.242 780 I HN 0.688 nan 8.210 nan 0.000 0.452 781 C N 5.093 124.395 119.300 0.003 0.000 2.346 781 C HA 0.521 4.982 4.460 0.001 0.000 0.326 781 C C 0.301 175.326 174.990 0.058 0.000 1.224 781 C CA -0.587 58.481 59.018 0.085 0.000 1.408 781 C CB 0.087 27.980 27.740 0.257 0.000 2.089 781 C HN 0.824 nan 8.230 nan 0.000 0.456 782 L N 6.704 127.952 121.223 0.041 0.000 2.873 782 L HA 0.187 4.528 4.340 0.001 0.000 0.236 782 L C 1.517 178.400 176.870 0.021 0.000 1.375 782 L CA -0.036 54.820 54.840 0.027 0.000 1.239 782 L CB -0.861 41.210 42.059 0.021 0.000 1.603 782 L HN 0.882 nan 8.230 nan 0.000 0.430 783 T N -4.085 110.483 114.554 0.023 0.000 2.753 783 T HA 0.055 4.406 4.350 0.001 0.000 0.309 783 T C 1.632 176.337 174.700 0.009 0.000 1.043 783 T CA -0.033 62.071 62.100 0.008 0.000 0.964 783 T CB 0.621 69.489 68.868 0.000 0.000 1.206 783 T HN 0.394 nan 8.240 nan 0.000 0.528 784 S N -0.719 114.983 115.700 0.003 0.000 2.409 784 S HA -0.130 4.341 4.470 0.001 0.000 0.237 784 S C 1.052 175.659 174.600 0.012 0.000 1.060 784 S CA 1.617 59.820 58.200 0.006 0.000 1.052 784 S CB -1.156 62.046 63.200 0.003 0.000 0.871 784 S HN 1.071 nan 8.310 nan 0.000 0.465 785 T N 1.251 115.815 114.554 0.017 0.000 2.908 785 T HA 0.568 4.919 4.350 0.001 0.000 0.290 785 T C -0.582 174.134 174.700 0.028 0.000 1.034 785 T CA -0.632 61.482 62.100 0.024 0.000 1.010 785 T CB 1.606 70.492 68.868 0.029 0.000 1.068 785 T HN 0.409 nan 8.240 nan 0.000 0.481 786 V N 3.229 123.160 119.914 0.029 0.000 2.530 786 V HA 0.558 4.678 4.120 0.001 0.000 0.282 786 V C -0.166 175.945 176.094 0.029 0.000 1.048 786 V CA -0.563 61.753 62.300 0.027 0.000 0.997 786 V CB 0.588 32.425 31.823 0.023 0.000 0.987 786 V HN 0.885 nan 8.190 nan 0.000 0.477 787 Q N 3.724 123.537 119.800 0.021 0.000 2.342 787 Q HA 0.685 5.026 4.340 0.001 0.000 0.267 787 Q C -1.261 174.713 176.000 -0.042 0.000 1.038 787 Q CA -0.730 55.075 55.803 0.003 0.000 0.832 787 Q CB 2.979 31.724 28.738 0.013 0.000 1.323 787 Q HN 0.740 nan 8.270 nan 0.000 0.448 788 L N 2.873 124.066 121.223 -0.050 0.000 2.307 788 L HA 0.512 4.852 4.340 0.001 0.000 0.284 788 L C -1.015 175.761 176.870 -0.156 0.000 1.023 788 L CA -0.648 54.144 54.840 -0.080 0.000 0.810 788 L CB 1.107 43.150 42.059 -0.027 0.000 1.231 788 L HN 0.492 nan 8.230 nan 0.000 0.423 789 I N 2.573 122.996 120.570 -0.244 0.000 2.410 789 I HA 0.496 4.666 4.170 0.001 0.000 0.286 789 I C 0.032 175.976 176.117 -0.289 0.000 1.009 789 I CA 0.015 61.096 61.300 -0.364 0.000 1.111 789 I CB 1.991 39.589 38.000 -0.671 0.000 1.262 789 I HN 0.432 nan 8.210 nan 0.000 0.443 790 T N 3.958 118.393 114.554 -0.199 0.000 2.865 790 T HA 0.348 4.699 4.350 0.001 0.000 0.294 790 T C -0.887 173.760 174.700 -0.088 0.000 1.119 790 T CA -0.550 61.476 62.100 -0.125 0.000 1.007 790 T CB 1.525 70.358 68.868 -0.058 0.000 1.225 790 T HN 0.656 nan 8.240 nan 0.000 0.515 791 Q N 1.807 121.581 119.800 -0.044 0.000 2.333 791 Q HA 0.153 4.494 4.340 0.001 0.000 0.299 791 Q C -0.693 175.291 176.000 -0.027 0.000 1.067 791 Q CA -0.278 55.514 55.803 -0.018 0.000 0.943 791 Q CB 0.370 29.103 28.738 -0.010 0.000 1.233 791 Q HN 0.571 nan 8.270 nan 0.000 0.401 792 L N 4.436 125.647 121.223 -0.021 0.000 2.331 792 L HA 0.187 4.528 4.340 0.001 0.000 0.278 792 L C -0.659 176.191 176.870 -0.034 0.000 1.106 792 L CA 0.288 55.112 54.840 -0.027 0.000 0.824 792 L CB 0.958 43.002 42.059 -0.025 0.000 1.142 792 L HN 0.715 nan 8.230 nan 0.000 0.443 793 M N 7.628 127.209 119.600 -0.032 0.000 2.628 793 M HA 0.295 4.775 4.480 0.001 0.000 0.327 793 M C -1.654 174.627 176.300 -0.030 0.000 1.223 793 M CA -2.491 52.795 55.300 -0.023 0.000 1.221 793 M CB 0.183 32.769 32.600 -0.024 0.000 1.202 793 M HN 0.348 nan 8.290 nan 0.000 0.473 794 P HA -0.203 nan 4.420 nan 0.000 0.219 794 P C 0.919 178.053 177.300 -0.277 0.000 1.161 794 P CA 1.903 64.856 63.100 -0.246 0.000 0.909 794 P CB -0.108 31.325 31.700 -0.444 0.000 0.793 795 F N -1.209 118.712 119.950 -0.048 0.000 2.805 795 F HA 0.227 4.754 4.527 0.001 0.000 0.301 795 F C 1.884 177.669 175.800 -0.025 0.000 1.196 795 F CA 0.744 58.719 58.000 -0.042 0.000 1.439 795 F CB -1.053 37.836 39.000 -0.186 0.000 1.117 795 F HN 0.043 nan 8.300 nan 0.000 0.581 796 G N -0.232 108.620 108.800 0.086 0.000 2.645 796 G HA2 -0.302 3.658 3.960 0.001 0.000 0.239 796 G HA3 -0.302 3.658 3.960 0.001 0.000 0.239 796 G C -0.122 174.795 174.900 0.029 0.000 1.331 796 G CA -0.931 44.206 45.100 0.063 0.000 0.890 796 G HN 0.678 nan 8.290 nan 0.000 0.572 797 C N -0.519 118.801 119.300 0.033 0.000 2.534 797 C HA 0.712 5.173 4.460 0.001 0.000 0.385 797 C C 2.156 177.147 174.990 0.001 0.000 1.264 797 C CA 0.008 59.024 59.018 -0.003 0.000 2.342 797 C CB 0.759 28.504 27.740 0.010 0.000 2.564 797 C HN 1.381 nan 8.230 nan 0.000 0.603 798 L N 2.227 123.401 121.223 -0.082 0.000 2.079 798 L HA -0.045 4.295 4.340 0.001 0.000 0.210 798 L C 2.114 179.005 176.870 0.035 0.000 1.081 798 L CA 1.849 56.614 54.840 -0.124 0.000 0.752 798 L CB -1.265 40.643 42.059 -0.252 0.000 0.896 798 L HN 0.940 nan 8.230 nan 0.000 0.433 799 L N -0.319 120.941 121.223 0.062 0.000 1.956 799 L HA -0.260 4.080 4.340 0.001 0.000 0.216 799 L C 2.129 179.090 176.870 0.151 0.000 1.073 799 L CA 2.235 57.146 54.840 0.118 0.000 0.762 799 L CB -1.138 40.996 42.059 0.124 0.000 0.889 799 L HN 0.312 nan 8.230 nan 0.000 0.433 800 D N -1.532 118.956 120.400 0.147 0.000 2.133 800 D HA -0.286 4.354 4.640 0.001 0.000 0.195 800 D C 2.063 178.499 176.300 0.226 0.000 0.997 800 D CA 1.896 55.994 54.000 0.163 0.000 0.840 800 D CB -0.499 40.391 40.800 0.150 0.000 0.947 800 D HN 0.557 nan 8.370 nan 0.000 0.452 801 Y N 1.306 121.678 120.300 0.120 0.000 2.165 801 Y HA -0.261 4.289 4.550 0.001 0.000 0.286 801 Y C 2.275 178.337 175.900 0.269 0.000 1.155 801 Y CA 1.637 59.845 58.100 0.181 0.000 1.164 801 Y CB 0.015 38.483 38.460 0.013 0.000 0.978 801 Y HN -0.031 nan 8.280 nan 0.000 0.513 802 V N -1.525 118.538 119.914 0.249 0.000 2.453 802 V HA -0.184 3.936 4.120 0.001 0.000 0.247 802 V C 2.179 178.404 176.094 0.219 0.000 1.048 802 V CA 1.730 64.183 62.300 0.254 0.000 1.049 802 V CB -0.821 31.164 31.823 0.271 0.000 0.672 802 V HN 0.258 nan 8.190 nan 0.000 0.457 803 R N 0.528 121.132 120.500 0.174 0.000 2.083 803 R HA -0.166 4.174 4.340 0.001 0.000 0.237 803 R C 2.476 178.802 176.300 0.043 0.000 1.137 803 R CA 2.078 58.249 56.100 0.119 0.000 0.951 803 R CB -0.425 29.940 30.300 0.108 0.000 0.851 803 R HN 0.659 nan 8.270 nan 0.000 0.434 804 E N -0.349 119.865 120.200 0.024 0.000 2.347 804 E HA -0.129 4.222 4.350 0.001 0.000 0.196 804 E C 0.080 176.424 176.600 -0.426 0.000 1.008 804 E CA 0.805 57.105 56.400 -0.167 0.000 0.852 804 E CB 0.263 29.873 29.700 -0.150 0.000 0.783 804 E HN 0.475 nan 8.360 nan 0.000 0.505 805 H N -1.549 117.433 119.070 -0.147 0.000 2.665 805 H HA 0.182 4.738 4.556 0.001 0.000 0.248 805 H C 0.589 175.881 175.328 -0.060 0.000 1.175 805 H CA -0.299 55.658 56.048 -0.152 0.000 0.952 805 H CB 0.550 30.117 29.762 -0.326 0.000 1.883 805 H HN 0.017 nan 8.280 nan 0.000 0.623 806 K N 0.574 120.994 120.400 0.033 0.000 2.077 806 K HA -0.184 4.137 4.320 0.001 0.000 0.213 806 K C 0.461 176.958 176.600 -0.172 0.000 1.051 806 K CA 1.842 58.069 56.287 -0.101 0.000 0.929 806 K CB -0.056 32.238 32.500 -0.343 0.000 0.715 806 K HN 0.306 nan 8.250 nan 0.000 0.451 807 D N 0.304 120.621 120.400 -0.139 0.000 2.348 807 D HA -0.055 4.585 4.640 0.001 0.000 0.248 807 D C 0.500 176.767 176.300 -0.055 0.000 1.142 807 D CA 0.536 54.467 54.000 -0.116 0.000 0.904 807 D CB -0.103 40.637 40.800 -0.100 0.000 0.901 807 D HN 0.272 nan 8.370 nan 0.000 0.523 808 N N -0.077 118.616 118.700 -0.012 0.000 1.938 808 N HA 0.092 4.833 4.740 0.001 0.000 0.225 808 N C -0.383 175.110 175.510 -0.029 0.000 1.400 808 N CA -0.137 52.906 53.050 -0.011 0.000 0.772 808 N CB 1.654 40.157 38.487 0.027 0.000 1.124 808 N HN 0.086 nan 8.380 nan 0.000 0.513 809 I N 1.714 122.318 120.570 0.057 0.000 2.301 809 I HA 0.287 4.457 4.170 0.001 0.000 0.292 809 I C 1.050 177.185 176.117 0.030 0.000 1.046 809 I CA -0.444 60.905 61.300 0.082 0.000 1.282 809 I CB 1.225 39.429 38.000 0.341 0.000 1.409 809 I HN -0.108 nan 8.210 nan 0.000 0.484 810 G N 2.982 111.673 108.800 -0.181 0.000 2.522 810 G HA2 0.250 4.210 3.960 0.001 0.000 0.304 810 G HA3 0.250 4.210 3.960 0.001 0.000 0.304 810 G C 0.984 175.831 174.900 -0.088 0.000 1.210 810 G CA -0.077 44.945 45.100 -0.130 0.000 0.960 810 G HN 0.646 nan 8.290 nan 0.000 0.497 811 S N -0.774 114.904 115.700 -0.037 0.000 2.383 811 S HA -0.245 4.226 4.470 0.001 0.000 0.229 811 S C 2.102 176.689 174.600 -0.023 0.000 1.030 811 S CA 1.876 60.070 58.200 -0.009 0.000 1.002 811 S CB -0.454 62.760 63.200 0.023 0.000 0.829 811 S HN 0.544 nan 8.310 nan 0.000 0.467 812 Q N 0.788 120.576 119.800 -0.021 0.000 2.077 812 Q HA -0.126 4.215 4.340 0.001 0.000 0.206 812 Q C 1.822 177.808 176.000 -0.024 0.000 0.989 812 Q CA 2.185 57.997 55.803 0.016 0.000 0.853 812 Q CB -0.727 28.051 28.738 0.067 0.000 0.907 812 Q HN 0.843 nan 8.270 nan 0.000 0.418 813 Y N -0.450 119.581 120.300 -0.448 0.000 2.133 813 Y HA -0.226 4.324 4.550 0.001 0.000 0.287 813 Y C 2.135 177.392 175.900 -1.073 0.000 1.134 813 Y CA 0.685 58.200 58.100 -0.976 0.000 1.133 813 Y CB -0.098 37.654 38.460 -1.181 0.000 0.987 813 Y HN 0.092 nan 8.280 nan 0.000 0.502 814 L N -0.096 120.887 121.223 -0.400 0.000 1.978 814 L HA -0.326 4.014 4.340 0.001 0.000 0.218 814 L C 2.317 179.140 176.870 -0.080 0.000 1.075 814 L CA 1.548 56.309 54.840 -0.132 0.000 0.767 814 L CB -0.857 41.170 42.059 -0.054 0.000 0.890 814 L HN 0.298 nan 8.230 nan 0.000 0.434 815 L N -0.776 120.419 121.223 -0.048 0.000 2.141 815 L HA -0.187 4.154 4.340 0.001 0.000 0.209 815 L C 2.224 179.068 176.870 -0.044 0.000 1.094 815 L CA 0.981 55.846 54.840 0.042 0.000 0.763 815 L CB -0.571 41.566 42.059 0.129 0.000 0.908 815 L HN 0.296 nan 8.230 nan 0.000 0.437 816 N N -0.868 117.739 118.700 -0.155 0.000 2.120 816 N HA -0.185 4.555 4.740 0.001 0.000 0.188 816 N C 1.560 177.013 175.510 -0.096 0.000 1.024 816 N CA 1.118 54.061 53.050 -0.178 0.000 0.852 816 N CB -0.133 38.167 38.487 -0.311 0.000 1.003 816 N HN 0.286 nan 8.380 nan 0.000 0.424 817 W N 0.378 121.609 121.300 -0.116 0.000 2.388 817 W HA 0.013 4.673 4.660 0.001 0.000 0.294 817 W C 2.136 178.546 176.519 -0.181 0.000 1.212 817 W CA -0.099 57.165 57.345 -0.135 0.000 1.271 817 W CB -1.387 28.017 29.460 -0.093 0.000 1.126 817 W HN 0.098 nan 8.180 nan 0.000 0.535 818 C N -0.293 118.975 119.300 -0.053 0.000 2.419 818 C HA -0.125 4.335 4.460 0.001 0.000 0.281 818 C C 2.778 177.589 174.990 -0.298 0.000 1.336 818 C CA 0.818 59.606 59.018 -0.384 0.000 1.770 818 C CB -1.300 25.814 27.740 -1.044 0.000 1.929 818 C HN 0.073 nan 8.230 nan 0.000 0.509 819 V N 0.410 120.222 119.914 -0.170 0.000 2.323 819 V HA -0.219 3.901 4.120 0.001 0.000 0.244 819 V C 2.427 178.437 176.094 -0.141 0.000 1.041 819 V CA 1.753 64.002 62.300 -0.084 0.000 1.025 819 V CB -0.814 30.986 31.823 -0.038 0.000 0.656 819 V HN 0.586 nan 8.190 nan 0.000 0.451 820 Q N -0.380 119.303 119.800 -0.195 0.000 2.170 820 Q HA -0.128 4.213 4.340 0.001 0.000 0.203 820 Q C 2.196 178.026 176.000 -0.283 0.000 0.976 820 Q CA 1.575 57.103 55.803 -0.458 0.000 0.858 820 Q CB -0.211 28.333 28.738 -0.323 0.000 0.907 820 Q HN 0.593 nan 8.270 nan 0.000 0.433 821 I N 0.401 120.938 120.570 -0.056 0.000 2.406 821 I HA -0.157 4.014 4.170 0.001 0.000 0.249 821 I C 2.364 178.496 176.117 0.025 0.000 1.122 821 I CA 0.613 61.946 61.300 0.054 0.000 1.431 821 I CB -0.300 37.813 38.000 0.190 0.000 1.087 821 I HN 0.109 nan 8.210 nan 0.000 0.424 822 A N 0.996 123.833 122.820 0.028 0.000 1.972 822 A HA -0.199 4.122 4.320 0.001 0.000 0.219 822 A C 2.304 179.834 177.584 -0.090 0.000 1.169 822 A CA 1.526 53.519 52.037 -0.074 0.000 0.635 822 A CB -0.344 18.642 19.000 -0.023 0.000 0.810 822 A HN 0.312 nan 8.150 nan 0.000 0.446 823 K N -0.880 119.461 120.400 -0.099 0.000 2.031 823 K HA -0.040 4.281 4.320 0.001 0.000 0.205 823 K C 2.235 178.837 176.600 0.004 0.000 1.049 823 K CA 0.958 57.212 56.287 -0.055 0.000 0.939 823 K CB -0.485 31.943 32.500 -0.121 0.000 0.717 823 K HN 0.431 nan 8.250 nan 0.000 0.438 824 G N 1.604 110.409 108.800 0.008 0.000 2.476 824 G HA2 -0.264 3.697 3.960 0.001 0.000 0.218 824 G HA3 -0.264 3.697 3.960 0.001 0.000 0.218 824 G C 1.481 176.390 174.900 0.015 0.000 1.164 824 G CA 0.823 45.984 45.100 0.102 0.000 0.768 824 G HN 0.068 nan 8.290 nan 0.000 0.560 825 M N 0.750 120.199 119.600 -0.251 0.000 2.117 825 M HA -0.038 4.443 4.480 0.001 0.000 0.262 825 M C 2.245 178.214 176.300 -0.551 0.000 1.065 825 M CA 1.163 56.074 55.300 -0.647 0.000 1.114 825 M CB -1.262 30.312 32.600 -1.709 0.000 1.361 825 M HN 0.333 nan 8.290 nan 0.000 0.408 826 N N 0.113 118.616 118.700 -0.328 0.000 2.223 826 N HA -0.222 4.519 4.740 0.001 0.000 0.185 826 N C 1.629 177.120 175.510 -0.031 0.000 1.016 826 N CA 1.285 54.289 53.050 -0.077 0.000 0.863 826 N CB -0.305 38.200 38.487 0.031 0.000 0.983 826 N HN 0.340 nan 8.380 nan 0.000 0.429 827 Y N 0.840 121.088 120.300 -0.087 0.000 2.133 827 Y HA -0.047 4.504 4.550 0.001 0.000 0.287 827 Y C 1.868 177.739 175.900 -0.049 0.000 1.134 827 Y CA 1.550 59.624 58.100 -0.043 0.000 1.133 827 Y CB -0.458 37.998 38.460 -0.007 0.000 0.987 827 Y HN 0.085 nan 8.280 nan 0.000 0.502 828 L N 0.300 121.467 121.223 -0.093 0.000 2.079 828 L HA -0.223 4.117 4.340 0.001 0.000 0.210 828 L C 2.508 179.284 176.870 -0.158 0.000 1.081 828 L CA 1.945 56.705 54.840 -0.132 0.000 0.752 828 L CB -0.713 41.388 42.059 0.069 0.000 0.896 828 L HN 0.333 nan 8.230 nan 0.000 0.433 829 E N 0.554 120.628 120.200 -0.211 0.000 2.051 829 E HA -0.261 4.090 4.350 0.001 0.000 0.192 829 E C 1.699 178.093 176.600 -0.343 0.000 0.991 829 E CA 1.653 57.771 56.400 -0.471 0.000 0.799 829 E CB 0.056 29.518 29.700 -0.396 0.000 0.748 829 E HN 0.346 nan 8.360 nan 0.000 0.449 830 D N -0.025 120.223 120.400 -0.253 0.000 2.182 830 D HA -0.121 4.519 4.640 0.001 0.000 0.201 830 D C 1.345 177.515 176.300 -0.217 0.000 0.986 830 D CA 0.750 54.628 54.000 -0.202 0.000 0.847 830 D CB -0.028 40.666 40.800 -0.177 0.000 0.942 830 D HN 0.069 nan 8.370 nan 0.000 0.467 831 R N 0.624 120.931 120.500 -0.321 0.000 2.363 831 R HA 0.177 4.517 4.340 0.001 0.000 0.236 831 R C 0.142 176.380 176.300 -0.102 0.000 0.966 831 R CA -0.223 55.717 56.100 -0.267 0.000 1.100 831 R CB -0.295 29.747 30.300 -0.429 0.000 1.125 831 R HN 0.203 nan 8.270 nan 0.000 0.514 832 R N 0.236 120.723 120.500 -0.022 0.000 3.405 832 R HA -0.201 4.139 4.340 0.001 0.000 0.258 832 R C -0.650 175.748 176.300 0.163 0.000 1.030 832 R CA 0.483 56.672 56.100 0.149 0.000 0.691 832 R CB -1.505 28.842 30.300 0.080 0.000 1.093 832 R HN 0.013 nan 8.270 nan 0.000 0.448 833 L N 0.439 121.784 121.223 0.204 0.000 2.342 833 L HA 0.319 4.660 4.340 0.001 0.000 0.276 833 L C -0.327 176.658 176.870 0.190 0.000 0.997 833 L CA -0.607 54.301 54.840 0.114 0.000 0.838 833 L CB 2.032 44.098 42.059 0.012 0.000 1.224 833 L HN -0.082 nan 8.230 nan 0.000 0.416 834 V N 5.282 125.244 119.914 0.079 0.000 2.427 834 V HA 0.089 4.210 4.120 0.001 0.000 0.268 834 V C 1.435 177.616 176.094 0.146 0.000 1.046 834 V CA -0.298 62.072 62.300 0.118 0.000 0.970 834 V CB 0.631 32.450 31.823 -0.006 0.000 1.001 834 V HN 0.804 nan 8.190 nan 0.000 0.476 835 H N 5.589 124.754 119.070 0.158 0.000 2.357 835 H HA -0.060 4.497 4.556 0.001 0.000 0.301 835 H C 1.765 177.141 175.328 0.080 0.000 1.082 835 H CA 1.948 58.081 56.048 0.143 0.000 1.342 835 H CB 0.293 30.142 29.762 0.145 0.000 1.389 835 H HN 0.737 nan 8.280 nan 0.000 0.511 836 R N -0.790 119.917 120.500 0.345 0.000 3.997 836 R HA -0.210 4.131 4.340 0.001 0.000 0.431 836 R C -0.253 176.212 176.300 0.275 0.000 1.066 836 R CA 1.414 57.674 56.100 0.266 0.000 1.382 836 R CB -1.351 28.950 30.300 0.002 0.000 1.978 836 R HN 0.328 nan 8.270 nan 0.000 0.550 837 D N 0.068 120.735 120.400 0.445 0.000 2.940 837 D HA 0.140 4.781 4.640 0.001 0.000 0.366 837 D C -1.059 175.215 176.300 -0.043 0.000 1.446 837 D CA -0.452 53.669 54.000 0.202 0.000 0.780 837 D CB 0.328 41.202 40.800 0.124 0.000 1.206 837 D HN 0.034 nan 8.370 nan 0.000 0.454 838 L N 1.558 122.683 121.223 -0.162 0.000 2.410 838 L HA 0.667 5.008 4.340 0.001 0.000 0.273 838 L C -0.447 176.383 176.870 -0.068 0.000 1.144 838 L CA 0.269 54.940 54.840 -0.282 0.000 0.863 838 L CB 0.542 42.568 42.059 -0.056 0.000 1.140 838 L HN 0.221 nan 8.230 nan 0.000 0.463 839 A N 3.799 126.549 122.820 -0.117 0.000 2.586 839 A HA 0.691 5.012 4.320 0.001 0.000 0.291 839 A C 0.424 178.012 177.584 0.007 0.000 1.062 839 A CA -0.139 51.846 52.037 -0.087 0.000 0.666 839 A CB 0.303 18.935 19.000 -0.612 0.000 1.281 839 A HN 1.027 nan 8.150 nan 0.000 0.421 840 A N 0.514 123.426 122.820 0.152 0.000 1.972 840 A HA -0.131 4.189 4.320 0.001 0.000 0.219 840 A C 1.966 179.564 177.584 0.023 0.000 1.169 840 A CA 1.995 54.093 52.037 0.102 0.000 0.635 840 A CB -0.640 18.471 19.000 0.186 0.000 0.810 840 A HN 1.028 nan 8.150 nan 0.000 0.446 841 R N -0.673 119.823 120.500 -0.006 0.000 2.120 841 R HA -0.045 4.296 4.340 0.001 0.000 0.234 841 R C 0.404 176.668 176.300 -0.059 0.000 1.123 841 R CA 1.509 57.590 56.100 -0.031 0.000 0.975 841 R CB -0.547 29.711 30.300 -0.069 0.000 0.866 841 R HN 0.331 nan 8.270 nan 0.000 0.446 842 N N 0.975 119.617 118.700 -0.098 0.000 2.313 842 N HA 0.120 4.860 4.740 0.001 0.000 0.207 842 N C -0.936 174.515 175.510 -0.098 0.000 1.141 842 N CA 0.136 53.122 53.050 -0.107 0.000 0.830 842 N CB 1.044 39.449 38.487 -0.137 0.000 1.008 842 N HN -0.005 nan 8.380 nan 0.000 0.481 843 V N 1.536 121.401 119.914 -0.081 0.000 2.555 843 V HA 0.470 4.590 4.120 0.001 0.000 0.302 843 V C -0.008 176.030 176.094 -0.094 0.000 1.038 843 V CA -0.744 61.506 62.300 -0.083 0.000 0.887 843 V CB 2.383 34.150 31.823 -0.094 0.000 0.991 843 V HN -0.023 nan 8.190 nan 0.000 0.434 844 L N 4.226 125.397 121.223 -0.086 0.000 2.342 844 L HA 0.645 4.986 4.340 0.001 0.000 0.271 844 L C -0.606 176.185 176.870 -0.132 0.000 1.008 844 L CA -1.065 53.721 54.840 -0.090 0.000 0.818 844 L CB 2.209 44.239 42.059 -0.049 0.000 1.296 844 L HN 0.315 nan 8.230 nan 0.000 0.427 845 V N 2.261 122.081 119.914 -0.156 0.000 2.368 845 V HA 0.116 4.237 4.120 0.001 0.000 0.266 845 V C 0.942 177.020 176.094 -0.026 0.000 1.045 845 V CA -0.266 61.904 62.300 -0.216 0.000 0.899 845 V CB 0.940 32.498 31.823 -0.441 0.000 1.006 845 V HN 0.788 nan 8.190 nan 0.000 0.470 846 K N 3.407 123.784 120.400 -0.039 0.000 2.067 846 K HA 0.026 4.347 4.320 0.001 0.000 0.203 846 K C 0.849 177.560 176.600 0.185 0.000 1.048 846 K CA 1.477 57.772 56.287 0.013 0.000 0.954 846 K CB 0.374 32.763 32.500 -0.185 0.000 0.737 846 K HN 0.836 nan 8.250 nan 0.000 0.444 847 T N -3.758 110.817 114.554 0.035 0.000 2.812 847 T HA 0.330 4.680 4.350 0.001 0.000 0.294 847 T C -2.594 171.910 174.700 -0.325 0.000 1.159 847 T CA -1.597 60.445 62.100 -0.097 0.000 1.008 847 T CB 1.735 70.628 68.868 0.042 0.000 1.289 847 T HN -0.218 nan 8.240 nan 0.000 0.514 848 P HA 0.023 nan 4.420 nan 0.000 0.230 848 P C 0.935 178.234 177.300 -0.000 0.000 1.158 848 P CA 0.732 63.720 63.100 -0.187 0.000 0.769 848 P CB 0.019 31.736 31.700 0.028 0.000 0.807 849 Q N -1.813 117.943 119.800 -0.073 0.000 2.198 849 Q HA 0.125 4.466 4.340 0.001 0.000 0.209 849 Q C -0.234 175.817 176.000 0.085 0.000 0.848 849 Q CA 0.087 55.823 55.803 -0.111 0.000 0.974 849 Q CB -0.076 28.570 28.738 -0.154 0.000 1.115 849 Q HN 0.384 nan 8.270 nan 0.000 0.494 850 H N 0.562 119.654 119.070 0.036 0.000 3.239 850 H HA 0.388 4.945 4.556 0.001 0.000 0.320 850 H C -1.212 174.107 175.328 -0.016 0.000 1.074 850 H CA -0.814 55.263 56.048 0.048 0.000 1.553 850 H CB 1.365 31.138 29.762 0.018 0.000 1.752 850 H HN 0.108 nan 8.280 nan 0.000 0.513 851 V N 1.786 121.866 119.914 0.277 0.000 2.769 851 V HA 0.659 4.780 4.120 0.001 0.000 0.312 851 V C -0.531 175.700 176.094 0.229 0.000 1.058 851 V CA -0.841 61.500 62.300 0.069 0.000 0.952 851 V CB 2.087 33.784 31.823 -0.210 0.000 1.019 851 V HN 0.623 nan 8.190 nan 0.000 0.445 852 K N 2.841 123.295 120.400 0.090 0.000 2.469 852 K HA 0.643 4.964 4.320 0.001 0.000 0.254 852 K C -1.304 175.330 176.600 0.056 0.000 0.939 852 K CA -0.770 55.585 56.287 0.113 0.000 0.812 852 K CB 2.847 35.380 32.500 0.054 0.000 1.301 852 K HN 0.674 nan 8.250 nan 0.000 0.433 853 I N 1.478 122.104 120.570 0.094 0.000 2.441 853 I HA 0.130 4.300 4.170 0.001 0.000 0.287 853 I C 0.609 176.746 176.117 0.033 0.000 1.049 853 I CA 0.254 61.586 61.300 0.053 0.000 1.381 853 I CB 1.400 39.463 38.000 0.106 0.000 1.409 853 I HN 0.584 nan 8.210 nan 0.000 0.523 854 T N 3.412 117.897 114.554 -0.115 0.000 2.693 854 T HA 0.221 4.572 4.350 0.001 0.000 0.278 854 T C -0.993 173.390 174.700 -0.528 0.000 0.994 854 T CA -0.296 61.652 62.100 -0.254 0.000 1.033 854 T CB 1.064 69.882 68.868 -0.083 0.000 1.342 854 T HN 0.771 nan 8.240 nan 0.000 0.538 855 D N 0.488 120.595 120.400 -0.489 0.000 4.044 855 D HA -0.136 4.504 4.640 0.001 0.000 0.242 855 D C -0.768 175.108 176.300 -0.708 0.000 1.076 855 D CA 0.332 54.084 54.000 -0.413 0.000 1.171 855 D CB -0.808 39.858 40.800 -0.223 0.000 0.866 855 D HN 0.436 nan 8.370 nan 0.000 0.413 856 F N 0.069 119.917 119.950 -0.171 0.000 2.668 856 F HA 0.291 4.819 4.527 0.001 0.000 0.297 856 F C 2.264 177.938 175.800 -0.210 0.000 1.124 856 F CA 0.140 57.973 58.000 -0.278 0.000 1.353 856 F CB 0.694 39.579 39.000 -0.192 0.000 0.992 856 F HN 0.327 nan 8.300 nan 0.000 0.524 857 G N 0.004 108.743 108.800 -0.101 0.000 2.586 857 G HA2 -0.093 3.868 3.960 0.001 0.000 0.215 857 G HA3 -0.093 3.868 3.960 0.001 0.000 0.215 857 G C 1.141 175.975 174.900 -0.110 0.000 1.128 857 G CA 0.759 45.800 45.100 -0.099 0.000 0.774 857 G HN 0.470 nan 8.290 nan 0.000 0.543 858 L N -0.746 120.398 121.223 -0.132 0.000 3.386 858 L HA 0.396 4.736 4.340 0.001 0.000 0.307 858 L C 1.407 178.183 176.870 -0.157 0.000 1.235 858 L CA -0.477 54.284 54.840 -0.132 0.000 1.056 858 L CB 0.385 42.377 42.059 -0.111 0.000 1.453 858 L HN 0.146 nan 8.230 nan 0.000 0.615 859 A N 0.865 123.599 122.820 -0.144 0.000 2.433 859 A HA 0.446 4.767 4.320 0.001 0.000 0.250 859 A C 0.064 177.530 177.584 -0.197 0.000 1.113 859 A CA 0.540 52.504 52.037 -0.121 0.000 0.794 859 A CB 0.343 19.342 19.000 -0.002 0.000 1.067 859 A HN 0.097 nan 8.150 nan 0.000 0.510 860 K N -0.176 120.094 120.400 -0.218 0.000 2.550 860 K HA 0.345 4.665 4.320 0.001 0.000 0.252 860 K C -1.461 175.001 176.600 -0.230 0.000 0.943 860 K CA -0.307 55.768 56.287 -0.353 0.000 0.806 860 K CB 1.638 33.687 32.500 -0.752 0.000 1.289 860 K HN 0.667 nan 8.250 nan 0.000 0.435 861 L N 3.180 124.289 121.223 -0.189 0.000 2.375 861 L HA 0.466 4.806 4.340 0.001 0.000 0.271 861 L C -0.716 176.086 176.870 -0.113 0.000 1.107 861 L CA -0.621 54.158 54.840 -0.102 0.000 0.806 861 L CB 0.568 42.594 42.059 -0.056 0.000 1.146 861 L HN 0.484 nan 8.230 nan 0.000 0.447 862 L N 5.048 126.234 121.223 -0.060 0.000 2.276 862 L HA 0.522 4.862 4.340 0.001 0.000 0.286 862 L C 0.432 177.293 176.870 -0.015 0.000 1.024 862 L CA -0.425 54.388 54.840 -0.045 0.000 0.826 862 L CB 1.094 43.128 42.059 -0.042 0.000 1.211 862 L HN 0.752 nan 8.230 nan 0.000 0.422 863 G N 1.477 110.270 108.800 -0.012 0.000 2.705 863 G HA2 0.522 4.483 3.960 0.001 0.000 0.299 863 G HA3 0.522 4.483 3.960 0.001 0.000 0.299 863 G C 0.558 175.464 174.900 0.010 0.000 1.315 863 G CA -0.118 44.982 45.100 -0.000 0.000 1.045 863 G HN 0.782 nan 8.290 nan 0.000 0.517 864 A N -1.059 121.768 122.820 0.012 0.000 2.750 864 A HA -0.206 4.114 4.320 0.001 0.000 0.298 864 A C 1.038 178.634 177.584 0.020 0.000 1.500 864 A CA 2.055 54.102 52.037 0.017 0.000 0.891 864 A CB -2.027 16.985 19.000 0.020 0.000 0.972 864 A HN 1.462 nan 8.150 nan 0.000 0.531 865 E N -1.819 118.392 120.200 0.019 0.000 2.660 865 E HA -0.285 4.066 4.350 0.001 0.000 0.260 865 E C 0.399 177.014 176.600 0.025 0.000 1.122 865 E CA 1.026 57.440 56.400 0.023 0.000 0.755 865 E CB -1.008 28.706 29.700 0.023 0.000 1.345 865 E HN 1.073 nan 8.360 nan 0.000 0.421 866 E N 1.196 121.409 120.200 0.022 0.000 2.392 866 E HA 0.026 4.377 4.350 0.001 0.000 0.259 866 E C 0.536 177.141 176.600 0.009 0.000 1.108 866 E CA -0.004 56.408 56.400 0.020 0.000 0.916 866 E CB 0.926 30.639 29.700 0.021 0.000 0.989 866 E HN -0.063 nan 8.360 nan 0.000 0.432 867 K N 1.503 121.906 120.400 0.004 0.000 2.273 867 K HA 0.083 4.403 4.320 0.001 0.000 0.206 867 K C 0.280 176.863 176.600 -0.029 0.000 1.072 867 K CA 0.704 56.989 56.287 -0.003 0.000 0.953 867 K CB 0.030 32.542 32.500 0.020 0.000 1.043 867 K HN 0.668 nan 8.250 nan 0.000 0.477 868 E N 1.373 121.543 120.200 -0.051 0.000 2.146 868 E HA 0.107 4.458 4.350 0.001 0.000 0.282 868 E C -1.019 175.413 176.600 -0.280 0.000 0.989 868 E CA -0.719 55.623 56.400 -0.095 0.000 0.799 868 E CB 0.761 30.432 29.700 -0.048 0.000 1.088 868 E HN -0.003 nan 8.360 nan 0.000 0.397 869 Y N 4.588 124.756 120.300 -0.220 0.000 2.404 869 Y HA 0.089 4.640 4.550 0.001 0.000 0.344 869 Y C -0.573 175.249 175.900 -0.131 0.000 0.995 869 Y CA -0.741 57.229 58.100 -0.217 0.000 1.201 869 Y CB 0.333 38.750 38.460 -0.072 0.000 1.151 869 Y HN 0.487 nan 8.280 nan 0.000 0.517 870 H N 5.682 124.443 119.070 -0.515 0.000 2.604 870 H HA 0.640 5.196 4.556 0.001 0.000 0.306 870 H C -0.265 174.509 175.328 -0.924 0.000 1.075 870 H CA -0.082 55.675 56.048 -0.486 0.000 1.357 870 H CB 0.943 30.579 29.762 -0.210 0.000 1.426 870 H HN 0.824 nan 8.280 nan 0.000 0.470 871 A N 3.364 125.869 122.820 -0.526 0.000 2.414 871 A HA 0.495 4.815 4.320 0.001 0.000 0.278 871 A C 0.362 177.888 177.584 -0.096 0.000 1.228 871 A CA -0.732 51.072 52.037 -0.388 0.000 0.857 871 A CB 1.612 20.441 19.000 -0.285 0.000 1.389 871 A HN 0.587 nan 8.150 nan 0.000 0.452 872 E N -0.658 119.522 120.200 -0.032 0.000 4.111 872 E HA 0.441 4.791 4.350 0.001 0.000 0.312 872 E C 0.844 177.450 176.600 0.009 0.000 1.208 872 E CA 0.141 56.537 56.400 -0.007 0.000 1.785 872 E CB -0.097 29.605 29.700 0.003 0.000 1.660 872 E HN 0.725 nan 8.360 nan 0.000 0.734 873 G N -1.672 107.132 108.800 0.007 0.000 2.882 873 G HA2 0.514 4.474 3.960 0.001 0.000 0.164 873 G HA3 0.514 4.474 3.960 0.001 0.000 0.164 873 G C 0.268 175.176 174.900 0.013 0.000 1.429 873 G CA 0.275 45.382 45.100 0.012 0.000 1.059 873 G HN 0.654 nan 8.290 nan 0.000 0.581 874 G N -2.307 106.499 108.800 0.010 0.000 2.418 874 G HA2 0.452 4.413 3.960 0.001 0.000 0.206 874 G HA3 0.452 4.413 3.960 0.001 0.000 0.206 874 G C -0.133 174.773 174.900 0.011 0.000 1.202 874 G CA 0.628 45.732 45.100 0.007 0.000 1.061 874 G HN 1.650 nan 8.290 nan 0.000 0.563 875 K N -0.425 119.978 120.400 0.005 0.000 2.339 875 K HA 0.894 5.215 4.320 0.001 0.000 0.264 875 K C -0.006 176.600 176.600 0.009 0.000 0.986 875 K CA 0.030 56.322 56.287 0.008 0.000 0.866 875 K CB 1.287 33.788 32.500 0.001 0.000 1.103 875 K HN 2.234 nan 8.250 nan 0.000 0.441 876 V N -0.330 119.603 119.914 0.032 0.000 2.656 876 V HA 0.766 4.886 4.120 0.001 0.000 0.307 876 V C -2.528 173.606 176.094 0.067 0.000 1.051 876 V CA -2.416 59.916 62.300 0.055 0.000 0.893 876 V CB 1.762 33.642 31.823 0.096 0.000 0.999 876 V HN 0.696 nan 8.190 nan 0.000 0.426 877 P HA 0.372 nan 4.420 nan 0.000 0.256 877 P C 1.089 178.534 177.300 0.242 0.000 1.688 877 P CA -0.079 63.094 63.100 0.122 0.000 1.162 877 P CB 0.631 32.310 31.700 -0.035 0.000 1.870 878 I N 2.036 122.708 120.570 0.169 0.000 2.113 878 I HA -0.335 3.836 4.170 0.001 0.000 0.242 878 I C 2.231 178.398 176.117 0.083 0.000 1.064 878 I CA 1.693 63.042 61.300 0.083 0.000 1.320 878 I CB -0.535 37.470 38.000 0.009 0.000 1.028 878 I HN 0.240 nan 8.210 nan 0.000 0.406 879 K N -0.329 120.177 120.400 0.177 0.000 2.286 879 K HA -0.191 4.129 4.320 0.001 0.000 0.203 879 K C 1.513 178.144 176.600 0.051 0.000 1.045 879 K CA 1.358 57.656 56.287 0.018 0.000 0.935 879 K CB -0.181 32.293 32.500 -0.043 0.000 0.737 879 K HN 0.569 nan 8.250 nan 0.000 0.460 880 W N 0.395 121.749 121.300 0.089 0.000 3.127 880 W HA 0.247 4.908 4.660 0.001 0.000 0.344 880 W C 0.269 176.844 176.519 0.094 0.000 1.151 880 W CA -0.549 56.894 57.345 0.162 0.000 1.765 880 W CB 0.232 29.790 29.460 0.164 0.000 1.085 880 W HN -0.021 nan 8.180 nan 0.000 0.596 881 M N 0.414 120.094 119.600 0.134 0.000 2.274 881 M HA 0.404 4.884 4.480 0.001 0.000 0.344 881 M C 0.723 176.618 176.300 -0.674 0.000 1.161 881 M CA -0.233 54.994 55.300 -0.122 0.000 1.126 881 M CB 1.175 33.723 32.600 -0.088 0.000 1.522 881 M HN -0.252 nan 8.290 nan 0.000 0.461 882 A N 1.725 124.067 122.820 -0.796 0.000 2.366 882 A HA 0.177 4.497 4.320 0.001 0.000 0.250 882 A C 0.851 177.796 177.584 -1.066 0.000 1.099 882 A CA -0.414 50.782 52.037 -1.401 0.000 0.794 882 A CB 0.168 18.841 19.000 -0.545 0.000 1.056 882 A HN 0.966 nan 8.150 nan 0.000 0.499 883 L N -0.067 120.511 121.223 -1.075 0.000 2.017 883 L HA -0.126 4.215 4.340 0.001 0.000 0.208 883 L C 2.283 178.947 176.870 -0.343 0.000 1.073 883 L CA 2.665 57.184 54.840 -0.536 0.000 0.745 883 L CB -0.803 41.085 42.059 -0.284 0.000 0.894 883 L HN 0.879 nan 8.230 nan 0.000 0.432 884 E N -0.773 119.234 120.200 -0.322 0.000 2.058 884 E HA -0.192 4.158 4.350 0.001 0.000 0.194 884 E C 2.047 178.472 176.600 -0.291 0.000 0.997 884 E CA 1.564 57.800 56.400 -0.273 0.000 0.801 884 E CB -0.605 28.945 29.700 -0.250 0.000 0.746 884 E HN 0.424 nan 8.360 nan 0.000 0.450 885 S N 0.397 115.822 115.700 -0.458 0.000 2.419 885 S HA -0.111 4.360 4.470 0.001 0.000 0.235 885 S C 1.931 176.317 174.600 -0.357 0.000 1.019 885 S CA 0.948 58.740 58.200 -0.681 0.000 0.982 885 S CB -0.218 62.491 63.200 -0.818 0.000 0.789 885 S HN 0.211 nan 8.310 nan 0.000 0.490 886 I N 0.368 120.779 120.570 -0.265 0.000 2.494 886 I HA 0.002 4.172 4.170 0.001 0.000 0.250 886 I C 1.813 177.881 176.117 -0.081 0.000 1.112 886 I CA 0.816 62.020 61.300 -0.160 0.000 1.438 886 I CB -0.073 37.813 38.000 -0.191 0.000 1.111 886 I HN 0.221 nan 8.210 nan 0.000 0.431 887 L N -0.570 120.637 121.223 -0.026 0.000 2.168 887 L HA -0.031 4.310 4.340 0.001 0.000 0.203 887 L C 1.718 178.646 176.870 0.097 0.000 1.078 887 L CA 0.990 55.879 54.840 0.082 0.000 0.780 887 L CB -0.419 41.779 42.059 0.232 0.000 0.939 887 L HN 0.277 nan 8.230 nan 0.000 0.451 888 H N -0.904 118.105 119.070 -0.102 0.000 2.755 888 H HA 0.256 4.813 4.556 0.001 0.000 0.273 888 H C 0.190 175.486 175.328 -0.053 0.000 1.055 888 H CA -0.632 55.374 56.048 -0.070 0.000 1.191 888 H CB 0.460 30.191 29.762 -0.052 0.000 1.536 888 H HN -0.011 nan 8.280 nan 0.000 0.529 889 R N -0.059 120.449 120.500 0.013 0.000 3.758 889 R HA -0.157 4.183 4.340 0.001 0.000 0.299 889 R C -0.663 175.653 176.300 0.026 0.000 1.182 889 R CA 0.441 56.550 56.100 0.016 0.000 0.809 889 R CB -2.258 28.110 30.300 0.114 0.000 1.249 889 R HN 0.348 nan 8.270 nan 0.000 0.497 890 I N 0.902 121.423 120.570 -0.082 0.000 2.474 890 I HA 0.175 4.346 4.170 0.001 0.000 0.287 890 I C 0.247 176.214 176.117 -0.249 0.000 1.048 890 I CA -0.067 61.218 61.300 -0.026 0.000 1.383 890 I CB 0.545 38.539 38.000 -0.010 0.000 1.412 890 I HN -0.031 nan 8.210 nan 0.000 0.531 891 Y N 3.600 123.918 120.300 0.030 0.000 2.536 891 Y HA 0.609 5.159 4.550 0.001 0.000 0.347 891 Y C 0.281 176.208 175.900 0.045 0.000 1.000 891 Y CA -0.516 57.632 58.100 0.079 0.000 1.051 891 Y CB 2.352 40.923 38.460 0.187 0.000 1.259 891 Y HN 0.476 nan 8.280 nan 0.000 0.468 892 T N -1.592 113.071 114.554 0.181 0.000 2.700 892 T HA 0.182 4.533 4.350 0.001 0.000 0.307 892 T C 0.074 174.831 174.700 0.096 0.000 1.580 892 T CA -0.519 61.611 62.100 0.050 0.000 0.992 892 T CB 0.596 69.489 68.868 0.042 0.000 1.577 892 T HN 0.757 nan 8.240 nan 0.000 0.496 893 H N 0.706 119.881 119.070 0.174 0.000 2.387 893 H HA -0.012 4.544 4.556 0.001 0.000 0.299 893 H C 1.922 177.365 175.328 0.191 0.000 1.099 893 H CA 1.613 57.801 56.048 0.232 0.000 1.315 893 H CB 0.151 30.034 29.762 0.203 0.000 1.380 893 H HN 0.406 nan 8.280 nan 0.000 0.513 894 Q N 0.465 120.394 119.800 0.215 0.000 2.364 894 Q HA -0.053 4.287 4.340 0.001 0.000 0.207 894 Q C 2.238 178.342 176.000 0.173 0.000 0.970 894 Q CA 1.011 56.884 55.803 0.118 0.000 0.888 894 Q CB -0.152 28.639 28.738 0.088 0.000 0.951 894 Q HN 0.553 nan 8.270 nan 0.000 0.469 895 S N -0.655 115.166 115.700 0.202 0.000 2.478 895 S HA -0.029 4.442 4.470 0.001 0.000 0.222 895 S C 1.224 176.024 174.600 0.334 0.000 1.008 895 S CA 0.406 58.738 58.200 0.221 0.000 0.928 895 S CB 0.172 63.431 63.200 0.099 0.000 0.781 895 S HN 0.050 nan 8.310 nan 0.000 0.518 896 D N 1.948 122.571 120.400 0.372 0.000 2.144 896 D HA 0.012 4.652 4.640 0.001 0.000 0.200 896 D C 2.023 178.640 176.300 0.529 0.000 0.978 896 D CA 0.693 54.994 54.000 0.501 0.000 0.833 896 D CB -0.427 40.763 40.800 0.651 0.000 0.961 896 D HN 0.268 nan 8.370 nan 0.000 0.470 897 V N 0.737 120.786 119.914 0.226 0.000 2.282 897 V HA -0.242 3.878 4.120 0.001 0.000 0.249 897 V C 2.183 178.487 176.094 0.350 0.000 1.057 897 V CA 1.544 63.831 62.300 -0.023 0.000 1.032 897 V CB -0.541 31.137 31.823 -0.242 0.000 0.645 897 V HN 0.410 nan 8.190 nan 0.000 0.447 898 W N 1.310 122.749 121.300 0.232 0.000 2.317 898 W HA -0.229 4.432 4.660 0.001 0.000 0.318 898 W C 2.667 179.462 176.519 0.460 0.000 1.227 898 W CA 2.360 59.934 57.345 0.381 0.000 1.269 898 W CB -0.848 28.793 29.460 0.300 0.000 1.155 898 W HN 0.347 nan 8.180 nan 0.000 0.484 899 S N -0.315 115.861 115.700 0.793 0.000 2.400 899 S HA -0.285 4.185 4.470 0.001 0.000 0.232 899 S C 1.498 176.470 174.600 0.620 0.000 1.025 899 S CA 1.719 60.331 58.200 0.686 0.000 0.993 899 S CB -1.022 62.486 63.200 0.515 0.000 0.808 899 S HN 0.470 nan 8.310 nan 0.000 0.478 900 Y N 2.310 122.875 120.300 0.442 0.000 2.200 900 Y HA -0.001 4.549 4.550 0.001 0.000 0.290 900 Y C 2.389 178.469 175.900 0.300 0.000 1.137 900 Y CA 1.186 59.496 58.100 0.350 0.000 1.163 900 Y CB -0.888 37.800 38.460 0.380 0.000 0.988 900 Y HN 0.216 nan 8.280 nan 0.000 0.518 901 G N -0.338 108.685 108.800 0.371 0.000 2.442 901 G HA2 -0.250 3.711 3.960 0.001 0.000 0.219 901 G HA3 -0.250 3.711 3.960 0.001 0.000 0.219 901 G C 1.551 176.731 174.900 0.465 0.000 1.141 901 G CA 1.499 46.679 45.100 0.135 0.000 0.763 901 G HN 0.374 nan 8.290 nan 0.000 0.554 902 V N 0.726 121.012 119.914 0.620 0.000 2.591 902 V HA -0.100 4.020 4.120 0.001 0.000 0.249 902 V C 3.032 179.346 176.094 0.367 0.000 1.053 902 V CA 2.077 64.635 62.300 0.430 0.000 1.068 902 V CB -0.662 31.250 31.823 0.147 0.000 0.689 902 V HN 0.353 nan 8.190 nan 0.000 0.462 903 T N 0.231 114.986 114.554 0.336 0.000 2.821 903 T HA -0.121 4.229 4.350 0.001 0.000 0.267 903 T C 1.966 176.722 174.700 0.094 0.000 1.046 903 T CA 1.462 63.715 62.100 0.255 0.000 1.139 903 T CB -0.125 68.838 68.868 0.158 0.000 0.871 903 T HN 0.300 nan 8.240 nan 0.000 0.454 904 V N -0.189 119.690 119.914 -0.058 0.000 2.515 904 V HA -0.113 4.008 4.120 0.001 0.000 0.250 904 V C 1.961 178.104 176.094 0.082 0.000 1.058 904 V CA 1.111 63.343 62.300 -0.113 0.000 1.064 904 V CB -0.605 31.063 31.823 -0.258 0.000 0.675 904 V HN 0.601 nan 8.190 nan 0.000 0.461 905 W N 1.187 122.514 121.300 0.045 0.000 2.381 905 W HA -0.118 4.542 4.660 0.001 0.000 0.301 905 W C 2.397 178.938 176.519 0.036 0.000 1.205 905 W CA 1.832 59.232 57.345 0.092 0.000 1.285 905 W CB -0.010 29.568 29.460 0.195 0.000 1.133 905 W HN 0.250 nan 8.180 nan 0.000 0.521 906 E N 0.178 120.573 120.200 0.324 0.000 2.033 906 E HA -0.289 4.061 4.350 0.001 0.000 0.199 906 E C 2.133 178.727 176.600 -0.010 0.000 1.011 906 E CA 2.128 58.647 56.400 0.199 0.000 0.815 906 E CB -0.954 28.927 29.700 0.302 0.000 0.755 906 E HN 0.340 nan 8.360 nan 0.000 0.451 907 L N -0.123 121.100 121.223 -0.000 0.000 2.127 907 L HA -0.178 4.163 4.340 0.001 0.000 0.211 907 L C 2.508 179.211 176.870 -0.279 0.000 1.089 907 L CA 0.750 55.556 54.840 -0.058 0.000 0.757 907 L CB -0.341 41.738 42.059 0.033 0.000 0.899 907 L HN 0.167 nan 8.230 nan 0.000 0.434 908 M N -0.211 119.204 119.600 -0.309 0.000 2.419 908 M HA -0.064 4.417 4.480 0.001 0.000 0.264 908 M C 1.916 177.841 176.300 -0.625 0.000 1.082 908 M CA 1.362 56.392 55.300 -0.450 0.000 1.119 908 M CB -0.354 32.082 32.600 -0.275 0.000 1.398 908 M HN 0.303 nan 8.290 nan 0.000 0.453 909 T N -3.723 110.486 114.554 -0.576 0.000 3.186 909 T HA 0.196 4.547 4.350 0.001 0.000 0.257 909 T C 0.226 174.891 174.700 -0.059 0.000 1.029 909 T CA -0.422 61.431 62.100 -0.412 0.000 0.916 909 T CB -0.816 67.598 68.868 -0.757 0.000 1.041 909 T HN 0.266 nan 8.240 nan 0.000 0.562 910 F N 1.074 120.973 119.950 -0.084 0.000 3.057 910 F HA -0.102 4.425 4.527 0.001 0.000 0.287 910 F C 1.341 177.155 175.800 0.025 0.000 0.834 910 F CA 0.913 58.912 58.000 -0.001 0.000 1.147 910 F CB -2.049 36.945 39.000 -0.009 0.000 1.245 910 F HN 0.699 nan 8.300 nan 0.000 0.509 911 G N -0.594 108.272 108.800 0.110 0.000 2.145 911 G HA2 -0.075 3.885 3.960 0.001 0.000 0.176 911 G HA3 -0.075 3.885 3.960 0.001 0.000 0.176 911 G C 0.228 175.219 174.900 0.152 0.000 1.013 911 G CA -0.111 45.078 45.100 0.148 0.000 0.689 911 G HN 0.596 nan 8.290 nan 0.000 0.506 912 S N -0.273 115.493 115.700 0.111 0.000 2.626 912 S HA 0.529 4.999 4.470 0.001 0.000 0.257 912 S C 0.569 175.335 174.600 0.276 0.000 1.288 912 S CA -0.136 58.161 58.200 0.161 0.000 0.980 912 S CB 0.820 64.074 63.200 0.089 0.000 0.975 912 S HN 0.427 nan 8.310 nan 0.000 0.577 913 K N 2.407 122.964 120.400 0.262 0.000 2.240 913 K HA 0.347 4.668 4.320 0.001 0.000 0.271 913 K C -2.620 174.052 176.600 0.120 0.000 1.018 913 K CA -1.911 54.502 56.287 0.211 0.000 0.874 913 K CB 0.916 33.519 32.500 0.172 0.000 1.098 913 K HN 0.375 nan 8.250 nan 0.000 0.458 914 P HA -0.064 nan 4.420 nan 0.000 0.268 914 P C -0.685 176.466 177.300 -0.248 0.000 1.205 914 P CA 0.159 62.957 63.100 -0.504 0.000 0.771 914 P CB 0.182 31.436 31.700 -0.744 0.000 0.858 915 Y N -1.621 118.483 120.300 -0.325 0.000 4.469 915 Y HA -0.292 4.258 4.550 0.001 0.000 0.220 915 Y C 1.026 176.873 175.900 -0.088 0.000 1.078 915 Y CA 0.961 58.941 58.100 -0.200 0.000 1.881 915 Y CB -2.794 35.539 38.460 -0.212 0.000 1.608 915 Y HN 0.359 nan 8.280 nan 0.000 0.634 916 D N 0.226 120.652 120.400 0.043 0.000 2.505 916 D HA 0.214 4.854 4.640 0.001 0.000 0.229 916 D C 1.482 177.822 176.300 0.067 0.000 1.215 916 D CA 2.529 56.573 54.000 0.074 0.000 0.880 916 D CB 0.424 41.276 40.800 0.087 0.000 1.228 916 D HN 0.589 nan 8.370 nan 0.000 0.497 917 G N 1.940 110.779 108.800 0.065 0.000 5.452 917 G HA2 -0.341 3.620 3.960 0.001 0.000 0.310 917 G HA3 -0.341 3.620 3.960 0.001 0.000 0.310 917 G C 0.519 175.450 174.900 0.053 0.000 1.392 917 G CA 0.396 45.528 45.100 0.053 0.000 0.942 917 G HN 0.670 nan 8.290 nan 0.000 0.776 918 I N 4.674 125.279 120.570 0.058 0.000 3.392 918 I HA 0.297 4.467 4.170 0.001 0.000 0.286 918 I C -1.502 174.633 176.117 0.031 0.000 1.286 918 I CA -0.838 60.487 61.300 0.042 0.000 1.359 918 I CB -0.482 37.546 38.000 0.048 0.000 1.335 918 I HN 0.453 nan 8.210 nan 0.000 0.602 919 P HA 0.376 nan 4.420 nan 0.000 0.327 919 P C -0.645 176.640 177.300 -0.025 0.000 1.559 919 P CA -0.784 62.318 63.100 0.003 0.000 1.277 919 P CB 2.073 33.778 31.700 0.009 0.000 1.665 920 A N 2.475 125.285 122.820 -0.017 0.000 2.032 920 A HA -0.171 4.150 4.320 0.001 0.000 0.221 920 A C 1.903 179.454 177.584 -0.055 0.000 1.165 920 A CA 2.411 54.423 52.037 -0.042 0.000 0.645 920 A CB -1.554 17.441 19.000 -0.009 0.000 0.807 920 A HN 0.598 nan 8.150 nan 0.000 0.453 921 S N 0.119 115.798 115.700 -0.035 0.000 2.382 921 S HA -0.183 4.288 4.470 0.001 0.000 0.228 921 S C 1.665 176.234 174.600 -0.052 0.000 1.027 921 S CA 1.308 59.485 58.200 -0.037 0.000 0.991 921 S CB -0.374 62.812 63.200 -0.023 0.000 0.823 921 S HN 0.722 nan 8.310 nan 0.000 0.469 922 E N 0.821 120.989 120.200 -0.053 0.000 2.204 922 E HA -0.056 4.294 4.350 0.001 0.000 0.194 922 E C 1.907 178.450 176.600 -0.094 0.000 0.989 922 E CA 0.581 56.946 56.400 -0.059 0.000 0.824 922 E CB -0.224 29.450 29.700 -0.044 0.000 0.756 922 E HN 0.471 nan 8.360 nan 0.000 0.477 923 I N 0.819 121.304 120.570 -0.140 0.000 2.058 923 I HA -0.316 3.855 4.170 0.001 0.000 0.235 923 I C 2.703 178.702 176.117 -0.197 0.000 1.053 923 I CA 1.259 62.420 61.300 -0.232 0.000 1.313 923 I CB -1.269 36.534 38.000 -0.327 0.000 1.039 923 I HN 0.131 nan 8.210 nan 0.000 0.396 924 S N 0.653 116.256 115.700 -0.162 0.000 2.421 924 S HA -0.240 4.230 4.470 0.001 0.000 0.239 924 S C 2.033 176.576 174.600 -0.095 0.000 1.054 924 S CA 2.313 60.433 58.200 -0.133 0.000 1.035 924 S CB -0.220 62.921 63.200 -0.098 0.000 0.840 924 S HN 0.522 nan 8.310 nan 0.000 0.475 925 S N 1.428 117.079 115.700 -0.081 0.000 2.309 925 S HA 0.118 4.588 4.470 0.001 0.000 0.206 925 S C 1.650 176.225 174.600 -0.041 0.000 1.028 925 S CA 0.749 58.920 58.200 -0.049 0.000 0.972 925 S CB -0.884 62.291 63.200 -0.041 0.000 0.961 925 S HN 0.536 nan 8.310 nan 0.000 0.449 926 I N 1.352 121.895 120.570 -0.045 0.000 3.876 926 I HA -0.375 3.796 4.170 0.001 0.000 0.148 926 I C 2.254 178.357 176.117 -0.022 0.000 0.754 926 I CA 1.530 62.812 61.300 -0.031 0.000 0.952 926 I CB -0.608 37.352 38.000 -0.066 0.000 0.738 926 I HN 0.199 nan 8.210 nan 0.000 0.283 927 L N 0.379 121.573 121.223 -0.047 0.000 2.151 927 L HA -0.324 4.016 4.340 0.001 0.000 0.219 927 L C 2.436 179.323 176.870 0.027 0.000 1.083 927 L CA 2.024 56.867 54.840 0.004 0.000 0.782 927 L CB -0.891 41.150 42.059 -0.029 0.000 0.891 927 L HN 0.365 nan 8.230 nan 0.000 0.439 928 E N -0.974 119.224 120.200 -0.004 0.000 2.072 928 E HA -0.233 4.117 4.350 0.001 0.000 0.191 928 E C 2.120 178.731 176.600 0.018 0.000 0.985 928 E CA 1.217 57.621 56.400 0.007 0.000 0.801 928 E CB -0.139 29.556 29.700 -0.009 0.000 0.750 928 E HN 0.545 nan 8.360 nan 0.000 0.452 929 K N -0.707 119.701 120.400 0.013 0.000 2.147 929 K HA -0.084 4.236 4.320 0.001 0.000 0.205 929 K C 1.459 178.075 176.600 0.028 0.000 1.049 929 K CA 1.004 57.301 56.287 0.017 0.000 0.936 929 K CB 0.150 32.657 32.500 0.013 0.000 0.722 929 K HN 0.293 nan 8.250 nan 0.000 0.446 930 G N 1.075 109.897 108.800 0.037 0.000 2.425 930 G HA2 -0.202 3.759 3.960 0.001 0.000 0.177 930 G HA3 -0.202 3.759 3.960 0.001 0.000 0.177 930 G C -0.331 174.600 174.900 0.051 0.000 0.999 930 G CA -0.293 44.836 45.100 0.048 0.000 0.723 930 G HN 0.296 nan 8.290 nan 0.000 0.491 931 E N 1.039 121.266 120.200 0.045 0.000 2.392 931 E HA 0.540 4.891 4.350 0.001 0.000 0.264 931 E C 0.334 176.957 176.600 0.038 0.000 1.024 931 E CA -0.118 56.310 56.400 0.045 0.000 0.903 931 E CB 0.446 30.172 29.700 0.043 0.000 0.963 931 E HN 0.193 nan 8.360 nan 0.000 0.432 932 R N 2.544 123.049 120.500 0.009 0.000 2.869 932 R HA 0.424 4.764 4.340 0.001 0.000 0.263 932 R C -0.654 175.512 176.300 -0.224 0.000 1.066 932 R CA -1.037 54.986 56.100 -0.128 0.000 0.960 932 R CB 0.274 30.538 30.300 -0.061 0.000 1.221 932 R HN 0.577 nan 8.270 nan 0.000 0.474 933 L N 3.670 124.524 121.223 -0.614 0.000 2.483 933 L HA 0.177 4.518 4.340 0.001 0.000 0.276 933 L C -1.447 175.428 176.870 0.008 0.000 1.213 933 L CA -1.142 53.279 54.840 -0.698 0.000 0.843 933 L CB 0.129 41.274 42.059 -1.523 0.000 1.107 933 L HN 0.287 nan 8.230 nan 0.000 0.487 934 P HA -0.027 nan 4.420 nan 0.000 0.274 934 P C -1.313 176.113 177.300 0.211 0.000 1.260 934 P CA -0.571 62.653 63.100 0.207 0.000 0.793 934 P CB 0.571 32.363 31.700 0.153 0.000 1.048 935 Q N 0.921 120.463 119.800 -0.430 0.000 2.294 935 Q HA 0.293 4.633 4.340 0.001 0.000 0.257 935 Q C -2.191 173.647 176.000 -0.270 0.000 0.955 935 Q CA -1.876 53.398 55.803 -0.882 0.000 0.936 935 Q CB 0.159 28.183 28.738 -1.190 0.000 1.188 935 Q HN 0.238 nan 8.270 nan 0.000 0.420 936 P HA 0.037 nan 4.420 nan 0.000 0.268 936 P C -2.146 175.077 177.300 -0.128 0.000 1.204 936 P CA -1.030 61.941 63.100 -0.216 0.000 0.768 936 P CB 0.566 32.049 31.700 -0.361 0.000 0.842 937 P HA -0.233 nan 4.420 nan 0.000 0.218 937 P C 1.327 178.620 177.300 -0.012 0.000 1.165 937 P CA 1.799 64.878 63.100 -0.034 0.000 0.922 937 P CB -0.482 31.215 31.700 -0.004 0.000 0.794 938 I N -3.974 116.608 120.570 0.020 0.000 3.241 938 I HA 0.004 4.174 4.170 0.001 0.000 0.280 938 I C 0.521 176.647 176.117 0.015 0.000 1.320 938 I CA 0.261 61.585 61.300 0.040 0.000 1.413 938 I CB -1.104 36.958 38.000 0.103 0.000 1.060 938 I HN -0.200 nan 8.210 nan 0.000 0.500 939 C N 3.172 122.466 119.300 -0.010 0.000 2.415 939 C HA 0.372 4.833 4.460 0.001 0.000 0.369 939 C C 1.417 176.428 174.990 0.035 0.000 1.279 939 C CA -0.329 58.699 59.018 0.016 0.000 1.886 939 C CB 0.094 27.842 27.740 0.013 0.000 2.468 939 C HN 0.582 nan 8.230 nan 0.000 0.553 940 T N 1.666 116.262 114.554 0.070 0.000 2.788 940 T HA 0.176 4.526 4.350 0.001 0.000 0.287 940 T C 1.350 176.112 174.700 0.104 0.000 1.007 940 T CA -0.567 61.577 62.100 0.073 0.000 1.005 940 T CB 0.661 69.588 68.868 0.099 0.000 1.012 940 T HN 0.638 nan 8.240 nan 0.000 0.530 941 I N 0.203 120.830 120.570 0.095 0.000 2.394 941 I HA -0.153 4.017 4.170 0.001 0.000 0.251 941 I C 1.413 177.593 176.117 0.105 0.000 1.136 941 I CA 1.656 63.032 61.300 0.127 0.000 1.425 941 I CB -0.330 37.724 38.000 0.090 0.000 1.079 941 I HN 0.650 nan 8.210 nan 0.000 0.425 942 D N 0.465 120.921 120.400 0.093 0.000 2.092 942 D HA -0.210 4.431 4.640 0.001 0.000 0.193 942 D C 2.243 178.524 176.300 -0.032 0.000 0.994 942 D CA 1.747 55.777 54.000 0.050 0.000 0.828 942 D CB -0.387 40.514 40.800 0.168 0.000 0.963 942 D HN 0.231 nan 8.370 nan 0.000 0.450 943 V N -0.052 119.871 119.914 0.016 0.000 2.307 943 V HA -0.265 3.855 4.120 0.001 0.000 0.245 943 V C 2.062 178.166 176.094 0.015 0.000 1.045 943 V CA 1.534 63.813 62.300 -0.034 0.000 1.024 943 V CB -0.773 31.085 31.823 0.059 0.000 0.651 943 V HN 0.288 nan 8.190 nan 0.000 0.449 944 Y N -0.139 120.136 120.300 -0.040 0.000 2.274 944 Y HA -0.313 4.238 4.550 0.001 0.000 0.290 944 Y C 2.516 178.354 175.900 -0.103 0.000 1.145 944 Y CA 1.956 60.033 58.100 -0.037 0.000 1.203 944 Y CB -0.029 38.444 38.460 0.021 0.000 0.984 944 Y HN 0.271 nan 8.280 nan 0.000 0.533 945 M N 0.271 119.785 119.600 -0.144 0.000 2.213 945 M HA -0.168 4.313 4.480 0.001 0.000 0.263 945 M C 1.618 177.733 176.300 -0.310 0.000 1.062 945 M CA 1.726 56.884 55.300 -0.236 0.000 1.105 945 M CB -0.422 32.109 32.600 -0.114 0.000 1.385 945 M HN 0.356 nan 8.290 nan 0.000 0.417 946 I N -1.260 119.140 120.570 -0.283 0.000 2.500 946 I HA -0.237 3.933 4.170 0.001 0.000 0.252 946 I C 2.112 177.998 176.117 -0.385 0.000 1.142 946 I CA 0.894 62.020 61.300 -0.291 0.000 1.451 946 I CB -0.370 37.451 38.000 -0.298 0.000 1.093 946 I HN 0.318 nan 8.210 nan 0.000 0.430 947 M N 0.013 119.316 119.600 -0.495 0.000 2.099 947 M HA -0.156 4.325 4.480 0.001 0.000 0.262 947 M C 2.351 177.731 176.300 -1.534 0.000 1.067 947 M CA 1.509 56.265 55.300 -0.908 0.000 1.124 947 M CB -0.300 31.872 32.600 -0.714 0.000 1.353 947 M HN 0.005 nan 8.290 nan 0.000 0.410 948 V N 0.597 119.855 119.914 -1.094 0.000 2.392 948 V HA -0.294 3.827 4.120 0.001 0.000 0.249 948 V C 2.139 177.918 176.094 -0.524 0.000 1.059 948 V CA 1.756 63.619 62.300 -0.728 0.000 1.051 948 V CB -0.680 30.832 31.823 -0.519 0.000 0.658 948 V HN 0.450 nan 8.190 nan 0.000 0.455 949 K N -0.789 119.328 120.400 -0.472 0.000 2.148 949 K HA -0.155 4.165 4.320 0.001 0.000 0.204 949 K C 1.979 178.388 176.600 -0.318 0.000 1.050 949 K CA 1.638 57.739 56.287 -0.309 0.000 0.942 949 K CB -0.405 31.951 32.500 -0.240 0.000 0.724 949 K HN 0.467 nan 8.250 nan 0.000 0.446 950 C N 0.048 119.049 119.300 -0.498 0.000 2.511 950 C HA -0.019 4.441 4.460 0.001 0.000 0.277 950 C C 0.791 175.548 174.990 -0.387 0.000 1.451 950 C CA -0.218 58.570 59.018 -0.384 0.000 1.735 950 C CB -1.015 26.489 27.740 -0.393 0.000 1.704 950 C HN 0.535 nan 8.230 nan 0.000 0.571 951 W N -0.335 120.607 121.300 -0.596 0.000 2.693 951 W HA 0.493 5.153 4.660 0.001 0.000 0.415 951 W C 0.129 176.308 176.519 -0.567 0.000 0.932 951 W CA -1.324 55.344 57.345 -1.128 0.000 2.200 951 W CB -1.115 27.639 29.460 -1.177 0.000 1.188 951 W HN 0.230 nan 8.180 nan 0.000 0.665 952 M N 0.490 120.062 119.600 -0.046 0.000 2.274 952 M HA 0.138 4.618 4.480 0.001 0.000 0.344 952 M C 1.624 178.026 176.300 0.170 0.000 1.161 952 M CA -0.396 54.932 55.300 0.047 0.000 1.126 952 M CB 1.706 34.307 32.600 0.003 0.000 1.522 952 M HN -0.259 nan 8.290 nan 0.000 0.461 953 I N 0.898 121.562 120.570 0.157 0.000 2.068 953 I HA -0.251 3.919 4.170 0.001 0.000 0.238 953 I C 0.821 177.005 176.117 0.112 0.000 1.046 953 I CA 1.700 63.094 61.300 0.157 0.000 1.306 953 I CB -0.882 37.173 38.000 0.092 0.000 1.023 953 I HN 0.757 nan 8.210 nan 0.000 0.399 954 D N 1.072 121.513 120.400 0.067 0.000 2.383 954 D HA 0.142 4.783 4.640 0.001 0.000 0.275 954 D C 1.244 177.579 176.300 0.058 0.000 1.344 954 D CA 0.517 54.543 54.000 0.044 0.000 0.984 954 D CB 0.710 41.526 40.800 0.026 0.000 1.104 954 D HN 0.283 nan 8.370 nan 0.000 0.524 955 A N 3.930 126.789 122.820 0.064 0.000 2.084 955 A HA -0.193 4.128 4.320 0.001 0.000 0.221 955 A C 1.567 179.181 177.584 0.050 0.000 1.161 955 A CA 1.226 53.311 52.037 0.080 0.000 0.653 955 A CB -0.071 18.969 19.000 0.066 0.000 0.802 955 A HN 0.586 nan 8.150 nan 0.000 0.457 956 D N -1.031 119.387 120.400 0.030 0.000 2.339 956 D HA 0.107 4.747 4.640 0.001 0.000 0.217 956 D C 1.536 177.838 176.300 0.002 0.000 1.050 956 D CA 0.653 54.663 54.000 0.017 0.000 0.856 956 D CB 0.252 41.061 40.800 0.015 0.000 0.922 956 D HN 0.336 nan 8.370 nan 0.000 0.518 957 S N 0.027 115.730 115.700 0.004 0.000 2.503 957 S HA 0.111 4.581 4.470 0.001 0.000 0.217 957 S C 1.004 175.584 174.600 -0.034 0.000 0.999 957 S CA -0.148 58.044 58.200 -0.013 0.000 0.914 957 S CB 0.689 63.885 63.200 -0.007 0.000 0.782 957 S HN 0.171 nan 8.310 nan 0.000 0.520 958 R N 1.770 122.253 120.500 -0.028 0.000 2.774 958 R HA 0.253 4.593 4.340 0.001 0.000 0.269 958 R C -2.743 173.502 176.300 -0.093 0.000 1.068 958 R CA -1.311 54.751 56.100 -0.065 0.000 1.180 958 R CB -0.310 29.970 30.300 -0.034 0.000 1.077 958 R HN 0.065 nan 8.270 nan 0.000 0.513 959 P HA 0.094 nan 4.420 nan 0.000 0.278 959 P C -0.964 176.215 177.300 -0.202 0.000 1.238 959 P CA -0.236 62.779 63.100 -0.140 0.000 0.794 959 P CB 0.713 32.331 31.700 -0.135 0.000 0.955 960 K N 1.779 122.087 120.400 -0.155 0.000 2.154 960 K HA 0.201 4.521 4.320 0.001 0.000 0.264 960 K C 0.985 177.474 176.600 -0.185 0.000 1.008 960 K CA -0.253 55.933 56.287 -0.168 0.000 0.937 960 K CB -0.023 32.441 32.500 -0.059 0.000 1.002 960 K HN 0.364 nan 8.250 nan 0.000 0.469 961 F N 1.401 121.294 119.950 -0.096 0.000 2.307 961 F HA -0.194 4.334 4.527 0.001 0.000 0.301 961 F C 2.091 177.829 175.800 -0.104 0.000 1.076 961 F CA 1.366 59.272 58.000 -0.156 0.000 1.383 961 F CB -0.331 38.582 39.000 -0.146 0.000 1.055 961 F HN 0.540 nan 8.300 nan 0.000 0.526 962 R N 0.217 120.772 120.500 0.092 0.000 2.193 962 R HA -0.014 4.327 4.340 0.001 0.000 0.213 962 R C 1.435 177.750 176.300 0.024 0.000 1.055 962 R CA 1.240 57.371 56.100 0.052 0.000 0.995 962 R CB -1.059 29.263 30.300 0.036 0.000 0.893 962 R HN 0.267 nan 8.270 nan 0.000 0.459 963 E N 1.005 121.205 120.200 -0.001 0.000 2.140 963 E HA 0.047 4.398 4.350 0.001 0.000 0.191 963 E C 1.871 178.471 176.600 -0.000 0.000 0.973 963 E CA 0.633 57.022 56.400 -0.017 0.000 0.829 963 E CB -0.080 29.593 29.700 -0.045 0.000 0.781 963 E HN 0.229 nan 8.360 nan 0.000 0.466 964 L N 1.077 122.309 121.223 0.015 0.000 2.127 964 L HA -0.190 4.151 4.340 0.001 0.000 0.211 964 L C 2.383 179.399 176.870 0.243 0.000 1.089 964 L CA 0.926 55.844 54.840 0.129 0.000 0.757 964 L CB -0.369 41.723 42.059 0.055 0.000 0.899 964 L HN 0.168 nan 8.230 nan 0.000 0.434 965 I N -0.230 120.417 120.570 0.128 0.000 2.113 965 I HA -0.322 3.848 4.170 0.001 0.000 0.238 965 I C 2.447 178.625 176.117 0.101 0.000 1.070 965 I CA 1.531 62.900 61.300 0.115 0.000 1.332 965 I CB -0.271 37.763 38.000 0.057 0.000 1.044 965 I HN 0.136 nan 8.210 nan 0.000 0.402 966 I N 0.517 121.116 120.570 0.049 0.000 2.118 966 I HA -0.307 3.864 4.170 0.001 0.000 0.241 966 I C 2.655 178.763 176.117 -0.015 0.000 1.070 966 I CA 1.407 62.715 61.300 0.013 0.000 1.327 966 I CB -0.502 37.494 38.000 -0.006 0.000 1.034 966 I HN 0.267 nan 8.210 nan 0.000 0.405 967 E N 0.528 120.700 120.200 -0.047 0.000 2.085 967 E HA -0.205 4.146 4.350 0.001 0.000 0.194 967 E C 2.111 178.569 176.600 -0.237 0.000 0.994 967 E CA 1.565 57.862 56.400 -0.172 0.000 0.801 967 E CB -0.434 29.116 29.700 -0.251 0.000 0.743 967 E HN 0.436 nan 8.360 nan 0.000 0.453 968 F N 1.018 120.918 119.950 -0.083 0.000 2.325 968 F HA -0.068 4.459 4.527 0.001 0.000 0.299 968 F C 2.577 178.326 175.800 -0.084 0.000 1.090 968 F CA 0.733 58.683 58.000 -0.083 0.000 1.392 968 F CB -0.129 38.866 39.000 -0.008 0.000 1.053 968 F HN -0.098 nan 8.300 nan 0.000 0.521 969 S N -0.115 115.643 115.700 0.097 0.000 2.356 969 S HA -0.180 4.290 4.470 0.001 0.000 0.223 969 S C 2.015 176.615 174.600 -0.001 0.000 1.032 969 S CA 1.131 59.358 58.200 0.043 0.000 1.005 969 S CB -0.191 63.026 63.200 0.028 0.000 0.867 969 S HN 0.301 nan 8.310 nan 0.000 0.449 970 K N 0.866 121.238 120.400 -0.047 0.000 2.020 970 K HA -0.076 4.245 4.320 0.001 0.000 0.212 970 K C 2.246 178.796 176.600 -0.083 0.000 1.050 970 K CA 1.552 57.801 56.287 -0.063 0.000 0.929 970 K CB -0.314 32.122 32.500 -0.106 0.000 0.714 970 K HN 0.346 nan 8.250 nan 0.000 0.443 971 M N 0.161 119.607 119.600 -0.257 0.000 2.149 971 M HA -0.147 4.334 4.480 0.001 0.000 0.261 971 M C 2.334 178.644 176.300 0.018 0.000 1.064 971 M CA 1.489 56.566 55.300 -0.371 0.000 1.102 971 M CB -0.390 31.780 32.600 -0.717 0.000 1.369 971 M HN 0.196 nan 8.290 nan 0.000 0.408 972 A N 0.230 123.068 122.820 0.030 0.000 2.121 972 A HA -0.095 4.226 4.320 0.001 0.000 0.218 972 A C 2.096 179.717 177.584 0.061 0.000 1.154 972 A CA 1.049 53.123 52.037 0.062 0.000 0.679 972 A CB -0.531 18.497 19.000 0.047 0.000 0.795 972 A HN 0.412 nan 8.150 nan 0.000 0.458 973 R N -0.765 119.773 120.500 0.063 0.000 2.189 973 R HA -0.034 4.307 4.340 0.001 0.000 0.218 973 R C -0.219 176.128 176.300 0.078 0.000 1.074 973 R CA 1.100 57.235 56.100 0.059 0.000 0.991 973 R CB -0.006 30.325 30.300 0.051 0.000 0.883 973 R HN 0.385 nan 8.270 nan 0.000 0.457 974 D N -0.307 120.173 120.400 0.134 0.000 2.849 974 D HA 0.122 4.763 4.640 0.001 0.000 0.314 974 D C -1.809 174.588 176.300 0.162 0.000 1.210 974 D CA -1.915 52.156 54.000 0.118 0.000 0.756 974 D CB 0.816 41.680 40.800 0.107 0.000 1.222 974 D HN -0.106 nan 8.370 nan 0.000 0.521 975 P HA -0.208 nan 4.420 nan 0.000 0.219 975 P C 1.016 178.367 177.300 0.085 0.000 1.144 975 P CA 1.078 64.255 63.100 0.130 0.000 0.806 975 P CB 0.453 32.194 31.700 0.069 0.000 0.771 976 Q N -0.850 118.965 119.800 0.026 0.000 2.432 976 Q HA -0.012 4.329 4.340 0.001 0.000 0.205 976 Q C 2.271 178.224 176.000 -0.079 0.000 0.945 976 Q CA 0.394 56.187 55.803 -0.017 0.000 0.924 976 Q CB -0.095 28.629 28.738 -0.024 0.000 1.016 976 Q HN 0.375 nan 8.270 nan 0.000 0.503 977 R N -0.366 120.034 120.500 -0.167 0.000 2.246 977 R HA -0.030 4.310 4.340 0.001 0.000 0.199 977 R C 0.656 176.604 176.300 -0.586 0.000 0.984 977 R CA 0.636 56.498 56.100 -0.398 0.000 1.015 977 R CB 0.332 30.297 30.300 -0.558 0.000 0.930 977 R HN 0.196 nan 8.270 nan 0.000 0.475 978 Y N -0.581 119.713 120.300 -0.011 0.000 2.444 978 Y HA 0.337 4.887 4.550 0.001 0.000 0.252 978 Y C 0.094 175.994 175.900 -0.001 0.000 1.091 978 Y CA -0.289 57.804 58.100 -0.012 0.000 1.276 978 Y CB 1.016 39.465 38.460 -0.019 0.000 1.170 978 Y HN -0.129 nan 8.280 nan 0.000 0.517 979 L N 0.719 122.004 121.223 0.104 0.000 2.436 979 L HA 0.549 4.890 4.340 0.001 0.000 0.268 979 L C -1.329 175.562 176.870 0.034 0.000 0.974 979 L CA -1.046 53.836 54.840 0.071 0.000 0.826 979 L CB 2.649 44.753 42.059 0.075 0.000 1.291 979 L HN -0.362 nan 8.230 nan 0.000 0.406 980 V N 4.552 124.483 119.914 0.029 0.000 2.313 980 V HA 0.481 4.601 4.120 0.001 0.000 0.278 980 V C -0.073 176.042 176.094 0.036 0.000 1.017 980 V CA -0.216 62.094 62.300 0.017 0.000 0.823 980 V CB 1.224 33.049 31.823 0.002 0.000 1.010 980 V HN 0.491 nan 8.190 nan 0.000 0.443 981 I N 3.474 124.066 120.570 0.036 0.000 2.436 981 I HA 0.338 4.508 4.170 0.001 0.000 0.289 981 I C 0.088 176.210 176.117 0.008 0.000 1.010 981 I CA -0.914 60.417 61.300 0.051 0.000 1.098 981 I CB 2.147 40.206 38.000 0.099 0.000 1.266 981 I HN 0.545 nan 8.210 nan 0.000 0.434 982 Q N 5.151 124.944 119.800 -0.011 0.000 2.348 982 Q HA 0.179 4.519 4.340 0.001 0.000 0.280 982 Q C 0.803 176.781 176.000 -0.035 0.000 1.239 982 Q CA 1.413 57.199 55.803 -0.030 0.000 0.967 982 Q CB -0.340 28.371 28.738 -0.046 0.000 1.307 982 Q HN 0.929 nan 8.270 nan 0.000 0.441 983 G N 2.925 111.707 108.800 -0.029 0.000 2.175 983 G HA2 -0.227 3.734 3.960 0.001 0.000 0.182 983 G HA3 -0.227 3.734 3.960 0.001 0.000 0.182 983 G C -0.021 174.859 174.900 -0.034 0.000 1.003 983 G CA -0.220 44.860 45.100 -0.033 0.000 0.666 983 G HN 0.690 nan 8.290 nan 0.000 0.506 1004 E N -0.655 119.547 120.200 0.003 0.000 3.733 1004 E HA 0.386 4.736 4.350 0.001 0.000 0.172 1004 E C -0.580 176.024 176.600 0.006 0.000 1.032 1004 E CA -0.224 56.179 56.400 0.006 0.000 1.532 1004 E CB -0.632 29.072 29.700 0.007 0.000 1.149 1004 E HN 0.473 nan 8.360 nan 0.000 0.373 1005 E N 0.339 120.541 120.200 0.004 0.000 2.459 1005 E HA 0.465 4.815 4.350 0.001 0.000 0.275 1005 E C -1.076 175.525 176.600 0.001 0.000 0.987 1005 E CA -0.503 55.898 56.400 0.003 0.000 0.828 1005 E CB 0.060 29.762 29.700 0.004 0.000 1.428 1005 E HN 0.108 nan 8.360 nan 0.000 0.457 1006 D N 2.064 122.463 120.400 -0.002 0.000 2.662 1006 D HA 0.068 4.708 4.640 0.001 0.000 0.228 1006 D C 0.851 177.147 176.300 -0.006 0.000 1.093 1006 D CA -0.106 53.892 54.000 -0.004 0.000 1.075 1006 D CB -0.294 40.501 40.800 -0.007 0.000 1.122 1006 D HN 0.487 nan 8.370 nan 0.000 0.475 1007 M N 0.002 119.601 119.600 -0.002 0.000 2.838 1007 M HA -0.114 4.367 4.480 0.001 0.000 0.228 1007 M C 0.715 177.013 176.300 -0.003 0.000 1.023 1007 M CA 0.671 55.969 55.300 -0.003 0.000 1.072 1007 M CB -0.378 32.223 32.600 0.002 0.000 1.566 1007 M HN 0.045 nan 8.290 nan 0.000 0.556 1008 D N 1.310 121.707 120.400 -0.006 0.000 2.144 1008 D HA -0.105 4.535 4.640 0.001 0.000 0.200 1008 D C 1.181 177.475 176.300 -0.010 0.000 0.978 1008 D CA 1.138 55.135 54.000 -0.006 0.000 0.833 1008 D CB 0.257 41.053 40.800 -0.007 0.000 0.961 1008 D HN 0.257 nan 8.370 nan 0.000 0.470 1009 D N -0.299 120.091 120.400 -0.017 0.000 2.462 1009 D HA 0.047 4.687 4.640 0.001 0.000 0.221 1009 D C -0.425 175.856 176.300 -0.032 0.000 1.173 1009 D CA -0.129 53.856 54.000 -0.025 0.000 0.831 1009 D CB 0.798 41.577 40.800 -0.036 0.000 1.001 1009 D HN -0.034 nan 8.370 nan 0.000 0.499 1010 V N 1.417 121.318 119.914 -0.021 0.000 2.572 1010 V HA 0.170 4.290 4.120 0.001 0.000 0.291 1010 V C -0.014 176.073 176.094 -0.012 0.000 1.039 1010 V CA 0.188 62.476 62.300 -0.020 0.000 1.055 1010 V CB 1.135 32.953 31.823 -0.009 0.000 0.969 1010 V HN -0.148 nan 8.190 nan 0.000 0.482 1011 V N 4.615 124.520 119.914 -0.015 0.000 3.158 1011 V HA 0.571 4.692 4.120 0.001 0.000 0.311 1011 V C -0.862 175.243 176.094 0.018 0.000 1.181 1011 V CA -0.976 61.328 62.300 0.007 0.000 1.054 1011 V CB 2.183 34.016 31.823 0.016 0.000 1.085 1011 V HN 0.921 nan 8.190 nan 0.000 0.446 1012 D N 0.022 120.445 120.400 0.038 0.000 2.391 1012 D HA 0.675 5.316 4.640 0.001 0.000 0.245 1012 D C 0.866 177.209 176.300 0.072 0.000 1.069 1012 D CA 0.235 54.259 54.000 0.041 0.000 0.831 1012 D CB 1.999 42.813 40.800 0.023 0.000 1.204 1012 D HN 0.783 nan 8.370 nan 0.000 0.503 1013 A N 4.000 126.873 122.820 0.088 0.000 1.883 1013 A HA -0.379 3.942 4.320 0.001 0.000 0.232 1013 A C 1.618 179.266 177.584 0.105 0.000 1.671 1013 A CA 2.578 54.696 52.037 0.135 0.000 0.748 1013 A CB -1.206 17.852 19.000 0.096 0.000 0.850 1013 A HN 0.780 nan 8.150 nan 0.000 0.488 1014 D N -0.665 119.757 120.400 0.037 0.000 2.401 1014 D HA -0.084 4.556 4.640 0.001 0.000 0.217 1014 D C 1.462 177.776 176.300 0.023 0.000 0.978 1014 D CA 1.646 55.651 54.000 0.009 0.000 0.951 1014 D CB -0.232 40.553 40.800 -0.026 0.000 0.879 1014 D HN 0.707 nan 8.370 nan 0.000 0.497 1015 E N -1.609 118.625 120.200 0.057 0.000 2.465 1015 E HA 0.106 4.457 4.350 0.001 0.000 0.209 1015 E C -0.313 176.341 176.600 0.089 0.000 0.951 1015 E CA -0.192 56.241 56.400 0.055 0.000 0.997 1015 E CB 0.275 30.007 29.700 0.055 0.000 1.025 1015 E HN 0.360 nan 8.360 nan 0.000 0.500 1016 Y N 1.519 121.820 120.300 0.003 0.000 2.404 1016 Y HA 0.410 4.961 4.550 0.001 0.000 0.344 1016 Y C -0.863 175.047 175.900 0.016 0.000 0.970 1016 Y CA -0.556 57.546 58.100 0.004 0.000 1.180 1016 Y CB 0.199 38.667 38.460 0.012 0.000 1.138 1016 Y HN -0.185 nan 8.280 nan 0.000 0.510 1017 L N 7.744 128.667 121.223 -0.499 0.000 2.323 1017 L HA 0.674 5.014 4.340 0.001 0.000 0.265 1017 L C -0.654 175.897 176.870 -0.533 0.000 1.012 1017 L CA -1.365 53.240 54.840 -0.390 0.000 0.820 1017 L CB 2.244 44.188 42.059 -0.192 0.000 1.334 1017 L HN 0.600 nan 8.230 nan 0.000 0.427 1018 I N -1.796 118.585 120.570 -0.314 0.000 2.828 1018 I HA 0.676 4.846 4.170 0.001 0.000 0.302 1018 I C -2.423 173.624 176.117 -0.117 0.000 1.101 1018 I CA -2.224 58.943 61.300 -0.221 0.000 1.031 1018 I CB 1.418 39.337 38.000 -0.136 0.000 1.231 1018 I HN 0.341 nan 8.210 nan 0.000 0.427 1019 P HA 0.303 nan 4.420 nan 0.000 0.271 1019 P C -0.414 176.859 177.300 -0.045 0.000 1.197 1019 P CA 0.473 63.540 63.100 -0.055 0.000 0.777 1019 P CB 0.206 31.884 31.700 -0.037 0.000 0.827 1020 Q N 0.000 119.778 119.800 -0.037 0.000 2.315 1020 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 1020 Q CA 0.000 55.784 55.803 -0.031 0.000 1.022 1020 Q CB 0.000 28.716 28.738 -0.036 0.000 1.108 1020 Q HN 0.000 nan 8.270 nan 0.000 0.481