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 2itx_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 GLAKLXXXXE KEYHAEGGKV PIKWMALESI LHRIYTHQSD DATA SEQUENCE VWSYGVTVWE LMTFGSKPYD GIPASEISSI LEKGERLPQP PICTIDVYMI DATA SEQUENCE MVKCWMIDAD SRPKFRELII EFSKMARDPQ RYLVIQGDER MHLXXXXXXX DATA SEQUENCE XXXXXMDEED MDDVVDADEY LIP 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 0.000 176.609 176.600 0.015 0.000 1.382 697 E CA 0.000 56.411 56.400 0.018 0.000 0.976 697 E CB 0.000 29.714 29.700 0.023 0.000 0.812 698 A N 2.108 124.935 122.820 0.011 0.000 2.425 698 A HA 0.525 4.845 4.320 0.001 0.000 0.242 698 A C -2.153 175.439 177.584 0.013 0.000 1.077 698 A CA -0.739 51.303 52.037 0.008 0.000 0.781 698 A CB -0.417 18.584 19.000 0.001 0.000 1.020 698 A HN 0.362 nan 8.150 nan 0.000 0.494 699 P HA 0.140 nan 4.420 nan 0.000 0.271 699 P C -0.474 176.830 177.300 0.007 0.000 1.226 699 P CA -0.089 63.019 63.100 0.014 0.000 0.765 699 P CB 0.298 32.004 31.700 0.010 0.000 0.835 700 N N 2.750 121.459 118.700 0.015 0.000 2.482 700 N HA 0.017 4.758 4.740 0.001 0.000 0.242 700 N C 0.274 175.766 175.510 -0.030 0.000 1.100 700 N CA -0.263 52.779 53.050 -0.013 0.000 0.946 700 N CB 0.315 38.796 38.487 -0.011 0.000 1.227 700 N HN 0.364 nan 8.380 nan 0.000 0.508 701 Q N 1.945 121.725 119.800 -0.034 0.000 2.222 701 Q HA 0.151 4.491 4.340 0.001 0.000 0.206 701 Q C 0.346 176.316 176.000 -0.049 0.000 0.877 701 Q CA -0.414 55.370 55.803 -0.032 0.000 0.958 701 Q CB 0.668 29.395 28.738 -0.020 0.000 1.075 701 Q HN 0.584 nan 8.270 nan 0.000 0.483 702 A N 1.325 124.097 122.820 -0.080 0.000 2.555 702 A HA 0.129 4.450 4.320 0.001 0.000 0.233 702 A C 0.018 177.556 177.584 -0.077 0.000 1.060 702 A CA 0.079 52.060 52.037 -0.094 0.000 0.759 702 A CB 0.182 19.091 19.000 -0.152 0.000 0.995 702 A HN 0.404 nan 8.150 nan 0.000 0.506 703 L N 1.733 122.920 121.223 -0.059 0.000 2.312 703 L HA 0.381 4.722 4.340 0.001 0.000 0.281 703 L C -0.214 176.628 176.870 -0.048 0.000 1.070 703 L CA -0.701 54.115 54.840 -0.040 0.000 0.805 703 L CB 1.098 43.145 42.059 -0.020 0.000 1.174 703 L HN 0.662 nan 8.230 nan 0.000 0.434 704 L N 4.468 125.670 121.223 -0.035 0.000 2.272 704 L HA 0.388 4.729 4.340 0.001 0.000 0.289 704 L C -0.066 176.798 176.870 -0.010 0.000 1.032 704 L CA 0.033 54.853 54.840 -0.034 0.000 0.810 704 L CB 0.866 42.909 42.059 -0.026 0.000 1.205 704 L HN 0.487 nan 8.230 nan 0.000 0.422 705 R N 5.177 125.670 120.500 -0.012 0.000 2.297 705 R HA 0.469 4.810 4.340 0.001 0.000 0.308 705 R C -0.993 175.310 176.300 0.006 0.000 1.029 705 R CA -0.751 55.360 56.100 0.017 0.000 0.929 705 R CB 0.945 31.269 30.300 0.040 0.000 1.046 705 R HN 0.524 nan 8.270 nan 0.000 0.461 706 I N 6.253 126.845 120.570 0.036 0.000 2.321 706 I HA 0.282 4.453 4.170 0.001 0.000 0.291 706 I C 0.151 176.316 176.117 0.080 0.000 0.998 706 I CA -0.653 60.671 61.300 0.040 0.000 1.227 706 I CB 1.179 39.203 38.000 0.041 0.000 1.368 706 I HN 0.398 nan 8.210 nan 0.000 0.466 707 L N 5.794 127.068 121.223 0.086 0.000 2.295 707 L HA 0.446 4.786 4.340 0.001 0.000 0.285 707 L C 0.526 177.511 176.870 0.191 0.000 1.035 707 L CA -0.961 53.989 54.840 0.185 0.000 0.806 707 L CB 1.000 43.153 42.059 0.155 0.000 1.214 707 L HN 0.451 nan 8.230 nan 0.000 0.426 708 K N 1.819 122.317 120.400 0.164 0.000 2.451 708 K HA -0.048 4.273 4.320 0.001 0.000 0.280 708 K C 0.912 177.457 176.600 -0.091 0.000 1.020 708 K CA 0.066 56.384 56.287 0.052 0.000 1.008 708 K CB 1.025 33.548 32.500 0.039 0.000 0.917 708 K HN 0.559 nan 8.250 nan 0.000 0.478 709 E N 1.855 121.916 120.200 -0.232 0.000 2.130 709 E HA -0.239 4.112 4.350 0.001 0.000 0.196 709 E C 1.329 177.534 176.600 -0.658 0.000 0.998 709 E CA 2.057 58.098 56.400 -0.598 0.000 0.806 709 E CB 0.137 29.649 29.700 -0.313 0.000 0.738 709 E HN 0.766 nan 8.360 nan 0.000 0.459 710 T N -1.991 112.375 114.554 -0.314 0.000 3.051 710 T HA -0.077 4.273 4.350 0.001 0.000 0.269 710 T C 1.291 175.897 174.700 -0.157 0.000 1.127 710 T CA 1.041 63.013 62.100 -0.214 0.000 1.107 710 T CB -0.163 68.638 68.868 -0.111 0.000 0.898 710 T HN 0.228 nan 8.240 nan 0.000 0.517 711 E N 0.715 120.853 120.200 -0.104 0.000 2.511 711 E HA 0.184 4.534 4.350 0.001 0.000 0.196 711 E C -0.455 176.348 176.600 0.340 0.000 1.066 711 E CA 0.055 56.544 56.400 0.149 0.000 0.871 711 E CB -0.054 29.911 29.700 0.441 0.000 0.863 711 E HN 0.875 nan 8.360 nan 0.000 0.520 712 F N -1.109 118.944 119.950 0.172 0.000 2.630 712 F HA 0.426 4.954 4.527 0.001 0.000 0.325 712 F C -0.769 175.063 175.800 0.055 0.000 1.184 712 F CA -1.636 56.461 58.000 0.161 0.000 1.011 712 F CB 0.745 39.877 39.000 0.220 0.000 1.268 712 F HN -0.421 nan 8.300 nan 0.000 0.480 713 K N 4.537 125.065 120.400 0.212 0.000 2.368 713 K HA 0.262 4.583 4.320 0.001 0.000 0.282 713 K C -0.389 176.314 176.600 0.173 0.000 1.035 713 K CA -0.327 56.035 56.287 0.126 0.000 0.973 713 K CB 0.721 33.269 32.500 0.081 0.000 0.957 713 K HN 0.801 nan 8.250 nan 0.000 0.474 714 K N 3.827 124.292 120.400 0.108 0.000 2.090 714 K HA 0.292 4.612 4.320 0.001 0.000 0.250 714 K C 0.522 177.172 176.600 0.083 0.000 1.004 714 K CA -0.412 55.919 56.287 0.074 0.000 0.919 714 K CB 1.007 33.456 32.500 -0.086 0.000 1.045 714 K HN 0.570 nan 8.250 nan 0.000 0.471 715 I N -0.572 120.072 120.570 0.122 0.000 5.046 715 I HA 0.058 4.229 4.170 0.001 0.000 0.341 715 I C -0.319 175.863 176.117 0.109 0.000 1.257 715 I CA -0.033 61.326 61.300 0.097 0.000 1.421 715 I CB 0.858 38.901 38.000 0.072 0.000 1.495 715 I HN 0.538 nan 8.210 nan 0.000 0.518 716 K N 0.623 121.119 120.400 0.160 0.000 2.639 716 K HA 0.426 4.747 4.320 0.001 0.000 0.279 716 K C -1.719 174.944 176.600 0.104 0.000 0.976 716 K CA -0.514 55.840 56.287 0.111 0.000 0.861 716 K CB 2.434 34.966 32.500 0.054 0.000 1.436 716 K HN -0.250 nan 8.250 nan 0.000 0.400 717 V N 5.021 124.928 119.914 -0.012 0.000 2.509 717 V HA 0.280 4.401 4.120 0.001 0.000 0.284 717 V C 0.836 176.840 176.094 -0.149 0.000 1.047 717 V CA -0.253 61.919 62.300 -0.213 0.000 0.952 717 V CB 1.346 33.036 31.823 -0.222 0.000 0.988 717 V HN 0.739 nan 8.190 nan 0.000 0.469 718 L N 2.978 124.085 121.223 -0.193 0.000 2.519 718 L HA 0.469 4.810 4.340 0.001 0.000 0.194 718 L C 1.211 178.021 176.870 -0.100 0.000 1.072 718 L CA 0.793 55.569 54.840 -0.107 0.000 0.845 718 L CB 0.055 42.072 42.059 -0.070 0.000 1.138 718 L HN 0.767 nan 8.230 nan 0.000 0.487 719 G N -1.274 107.448 108.800 -0.131 0.000 2.735 719 G HA2 0.590 4.551 3.960 0.001 0.000 0.301 719 G HA3 0.590 4.551 3.960 0.001 0.000 0.301 719 G C -1.186 173.644 174.900 -0.117 0.000 1.279 719 G CA -0.369 44.678 45.100 -0.089 0.000 1.019 719 G HN -0.081 nan 8.290 nan 0.000 0.497 720 S N -1.944 113.717 115.700 -0.066 0.000 2.679 720 S HA 0.517 4.988 4.470 0.001 0.000 0.326 720 S C 0.257 174.848 174.600 -0.016 0.000 0.851 720 S CA 0.621 58.788 58.200 -0.054 0.000 0.787 720 S CB 0.211 63.367 63.200 -0.074 0.000 1.027 720 S HN 2.507 nan 8.310 nan 0.000 0.496 721 G N 3.466 112.268 108.800 0.004 0.000 2.083 721 G HA2 0.105 4.066 3.960 0.001 0.000 0.199 721 G HA3 0.105 4.066 3.960 0.001 0.000 0.199 721 G C 1.297 176.231 174.900 0.057 0.000 2.367 721 G CA 0.720 45.833 45.100 0.022 0.000 1.555 721 G HN 1.787 nan 8.290 nan 0.000 0.490 722 A N -0.982 121.881 122.820 0.072 0.000 2.104 722 A HA 0.304 4.625 4.320 0.001 0.000 0.223 722 A C 1.730 179.476 177.584 0.270 0.000 1.164 722 A CA 2.991 55.098 52.037 0.116 0.000 0.659 722 A CB -0.291 18.747 19.000 0.063 0.000 0.808 722 A HN 1.348 nan 8.150 nan 0.000 0.465 723 F N -4.504 115.440 119.950 -0.010 0.000 1.722 723 F HA 0.334 4.861 4.527 0.001 0.000 0.273 723 F C 1.026 176.826 175.800 0.001 0.000 1.184 723 F CA 0.328 58.325 58.000 -0.005 0.000 1.299 723 F CB -0.361 38.635 39.000 -0.007 0.000 1.836 723 F HN 0.244 nan 8.300 nan 0.000 0.309 724 G N -0.173 108.710 108.800 0.138 0.000 3.175 724 G HA2 0.544 4.504 3.960 0.001 0.000 0.255 724 G HA3 0.544 4.504 3.960 0.001 0.000 0.255 724 G C -1.336 173.581 174.900 0.030 0.000 1.352 724 G CA -0.361 44.768 45.100 0.049 0.000 1.037 724 G HN 0.006 nan 8.290 nan 0.000 0.556 725 T N -0.024 114.545 114.554 0.025 0.000 2.807 725 T HA 0.569 4.920 4.350 0.001 0.000 0.279 725 T C -0.541 174.109 174.700 -0.083 0.000 0.993 725 T CA -0.326 61.734 62.100 -0.067 0.000 0.970 725 T CB 1.808 70.647 68.868 -0.048 0.000 0.950 725 T HN 0.351 nan 8.240 nan 0.000 0.441 726 V N 3.435 123.216 119.914 -0.222 0.000 2.513 726 V HA 0.524 4.644 4.120 0.001 0.000 0.299 726 V C -1.249 174.659 176.094 -0.311 0.000 1.035 726 V CA -0.911 61.314 62.300 -0.125 0.000 0.889 726 V CB 1.030 32.816 31.823 -0.062 0.000 0.988 726 V HN 0.810 nan 8.190 nan 0.000 0.440 727 Y N 2.132 122.427 120.300 -0.009 0.000 2.409 727 Y HA 0.468 5.019 4.550 0.001 0.000 0.343 727 Y C 0.308 176.202 175.900 -0.011 0.000 0.973 727 Y CA -1.001 57.099 58.100 -0.001 0.000 1.064 727 Y CB 1.574 40.043 38.460 0.015 0.000 1.207 727 Y HN 0.535 nan 8.280 nan 0.000 0.452 728 K N 1.573 122.048 120.400 0.125 0.000 2.355 728 K HA 0.562 4.883 4.320 0.001 0.000 0.270 728 K C -0.061 176.610 176.600 0.118 0.000 1.003 728 K CA 0.271 56.608 56.287 0.083 0.000 0.957 728 K CB 0.232 32.760 32.500 0.047 0.000 0.939 728 K HN 0.977 nan 8.250 nan 0.000 0.482 729 G N 2.261 111.109 108.800 0.079 0.000 2.550 729 G HA2 0.432 4.393 3.960 0.001 0.000 0.293 729 G HA3 0.432 4.393 3.960 0.001 0.000 0.293 729 G C -1.923 173.029 174.900 0.086 0.000 1.402 729 G CA -0.888 44.267 45.100 0.091 0.000 0.784 729 G HN 0.534 nan 8.290 nan 0.000 0.482 730 L N -0.384 120.914 121.223 0.125 0.000 2.362 730 L HA 0.671 5.012 4.340 0.001 0.000 0.271 730 L C -1.421 175.602 176.870 0.255 0.000 1.002 730 L CA -0.815 54.107 54.840 0.136 0.000 0.818 730 L CB 2.699 44.809 42.059 0.085 0.000 1.298 730 L HN 0.655 nan 8.230 nan 0.000 0.420 731 W N 5.383 126.686 121.300 0.005 0.000 2.424 731 W HA 0.577 5.237 4.660 0.001 0.000 0.318 731 W C -1.537 174.968 176.519 -0.024 0.000 1.016 731 W CA -1.033 56.333 57.345 0.035 0.000 1.268 731 W CB 0.963 30.398 29.460 -0.043 0.000 1.297 731 W HN 0.145 nan 8.180 nan 0.000 0.428 732 I N 9.933 130.363 120.570 -0.234 0.000 2.310 732 I HA 0.287 4.458 4.170 0.001 0.000 0.287 732 I C -1.735 173.995 176.117 -0.645 0.000 1.073 732 I CA -2.155 58.896 61.300 -0.416 0.000 1.216 732 I CB 0.498 38.388 38.000 -0.183 0.000 1.415 732 I HN 0.167 nan 8.210 nan 0.000 0.480 733 P HA 0.034 nan 4.420 nan 0.000 0.270 733 P C 0.933 178.033 177.300 -0.332 0.000 1.221 733 P CA -0.140 62.437 63.100 -0.872 0.000 0.788 733 P CB 0.754 31.876 31.700 -0.964 0.000 0.904 734 E N 0.949 121.073 120.200 -0.127 0.000 2.295 734 E HA -0.244 4.107 4.350 0.001 0.000 0.240 734 E C 1.038 177.597 176.600 -0.069 0.000 0.917 734 E CA 2.300 58.670 56.400 -0.050 0.000 0.956 734 E CB -0.867 28.835 29.700 0.003 0.000 0.956 734 E HN 0.659 nan 8.360 nan 0.000 0.549 735 G N -0.643 108.125 108.800 -0.054 0.000 4.928 735 G HA2 0.223 4.183 3.960 0.001 0.000 0.321 735 G HA3 0.223 4.183 3.960 0.001 0.000 0.321 735 G C -0.190 174.677 174.900 -0.056 0.000 1.455 735 G CA -0.298 44.772 45.100 -0.051 0.000 1.081 735 G HN 0.169 nan 8.290 nan 0.000 0.569 736 E N 0.309 120.453 120.200 -0.093 0.000 2.465 736 E HA 0.138 4.489 4.350 0.001 0.000 0.209 736 E C 1.023 177.573 176.600 -0.084 0.000 0.951 736 E CA -0.285 56.067 56.400 -0.081 0.000 0.997 736 E CB 0.292 29.932 29.700 -0.100 0.000 1.025 736 E HN 0.353 nan 8.360 nan 0.000 0.500 737 K N 0.841 121.179 120.400 -0.104 0.000 3.129 737 K HA -0.150 4.170 4.320 0.001 0.000 0.273 737 K C -0.727 175.815 176.600 -0.097 0.000 1.123 737 K CA 0.563 56.799 56.287 -0.085 0.000 0.800 737 K CB -1.502 30.967 32.500 -0.052 0.000 1.238 737 K HN 0.174 nan 8.250 nan 0.000 0.492 738 V N -2.427 117.391 119.914 -0.161 0.000 2.864 738 V HA 0.736 4.857 4.120 0.001 0.000 0.314 738 V C -0.547 175.403 176.094 -0.240 0.000 1.073 738 V CA -0.926 61.262 62.300 -0.185 0.000 0.956 738 V CB 2.042 33.733 31.823 -0.221 0.000 1.023 738 V HN 0.169 nan 8.190 nan 0.000 0.435 739 K N 3.825 124.119 120.400 -0.178 0.000 2.397 739 K HA 0.721 5.042 4.320 0.001 0.000 0.253 739 K C -1.515 175.020 176.600 -0.109 0.000 0.932 739 K CA -0.555 55.642 56.287 -0.150 0.000 0.795 739 K CB 2.659 35.114 32.500 -0.075 0.000 1.159 739 K HN 0.703 nan 8.250 nan 0.000 0.424 740 I N 3.791 124.322 120.570 -0.065 0.000 2.411 740 I HA 0.243 4.413 4.170 0.001 0.000 0.284 740 I C -2.414 173.751 176.117 0.080 0.000 1.012 740 I CA -2.592 58.719 61.300 0.019 0.000 1.119 740 I CB 1.865 39.903 38.000 0.063 0.000 1.261 740 I HN 0.235 nan 8.210 nan 0.000 0.448 741 P HA 0.028 nan 4.420 nan 0.000 0.262 741 P C -0.674 176.646 177.300 0.034 0.000 1.199 741 P CA 0.096 63.218 63.100 0.036 0.000 0.763 741 P CB 0.408 32.117 31.700 0.016 0.000 0.790 742 V N 0.744 120.671 119.914 0.022 0.000 3.102 742 V HA 0.937 5.058 4.120 0.001 0.000 0.312 742 V C -0.696 175.377 176.094 -0.035 0.000 1.135 742 V CA -1.670 60.613 62.300 -0.028 0.000 1.022 742 V CB 2.010 33.776 31.823 -0.095 0.000 1.056 742 V HN 0.435 nan 8.190 nan 0.000 0.436 743 A N 2.590 125.375 122.820 -0.059 0.000 2.287 743 A HA 0.871 5.192 4.320 0.001 0.000 0.317 743 A C -0.612 176.932 177.584 -0.068 0.000 1.220 743 A CA -0.552 51.465 52.037 -0.033 0.000 0.835 743 A CB 0.295 19.282 19.000 -0.023 0.000 1.180 743 A HN 0.842 nan 8.150 nan 0.000 0.500 744 I N 2.030 122.592 120.570 -0.014 0.000 2.336 744 I HA 0.358 4.529 4.170 0.001 0.000 0.292 744 I C 0.269 176.451 176.117 0.107 0.000 0.991 744 I CA -0.203 61.072 61.300 -0.042 0.000 1.227 744 I CB 1.724 39.672 38.000 -0.086 0.000 1.366 744 I HN 0.674 nan 8.210 nan 0.000 0.466 745 K N 7.680 128.107 120.400 0.045 0.000 2.575 745 K HA 0.318 4.639 4.320 0.001 0.000 0.236 745 K C -0.495 176.153 176.600 0.080 0.000 0.976 745 K CA -0.532 55.807 56.287 0.087 0.000 0.985 745 K CB 0.901 33.431 32.500 0.050 0.000 1.198 745 K HN 0.685 nan 8.250 nan 0.000 0.464 746 E N 4.254 124.530 120.200 0.127 0.000 2.250 746 E HA 0.268 4.619 4.350 0.001 0.000 0.265 746 E C -1.122 175.522 176.600 0.074 0.000 1.033 746 E CA -0.998 55.454 56.400 0.088 0.000 0.888 746 E CB 1.509 31.261 29.700 0.086 0.000 1.151 746 E HN 0.453 nan 8.360 nan 0.000 0.412 747 L N 1.835 123.074 121.223 0.026 0.000 2.307 747 L HA 0.294 4.635 4.340 0.001 0.000 0.282 747 L C 0.413 177.256 176.870 -0.045 0.000 1.051 747 L CA -0.789 54.032 54.840 -0.032 0.000 0.804 747 L CB 1.129 43.129 42.059 -0.099 0.000 1.197 747 L HN 0.604 nan 8.230 nan 0.000 0.431 748 R N 4.236 124.697 120.500 -0.065 0.000 4.470 748 R HA -0.193 4.147 4.340 0.001 0.000 0.158 748 R C 0.804 177.072 176.300 -0.054 0.000 0.332 748 R CA 0.313 56.377 56.100 -0.059 0.000 0.887 748 R CB -0.219 30.020 30.300 -0.103 0.000 0.993 748 R HN 0.831 nan 8.270 nan 0.000 0.256 749 E N 2.317 122.506 120.200 -0.017 0.000 2.684 749 E HA -0.307 4.044 4.350 0.001 0.000 0.234 749 E C 0.376 176.958 176.600 -0.030 0.000 0.894 749 E CA 2.315 58.707 56.400 -0.014 0.000 1.160 749 E CB -0.879 28.820 29.700 -0.002 0.000 1.195 749 E HN 0.806 nan 8.360 nan 0.000 0.509 750 A N 1.551 124.353 122.820 -0.031 0.000 2.608 750 A HA -0.017 4.304 4.320 0.001 0.000 0.246 750 A C 0.224 177.778 177.584 -0.050 0.000 0.998 750 A CA 1.267 53.283 52.037 -0.034 0.000 0.796 750 A CB -0.168 18.812 19.000 -0.032 0.000 0.895 750 A HN 0.231 nan 8.150 nan 0.000 0.508 751 T N 2.470 117.000 114.554 -0.040 0.000 2.794 751 T HA 0.576 4.927 4.350 0.001 0.000 0.280 751 T C 0.193 174.870 174.700 -0.039 0.000 0.987 751 T CA 0.188 62.262 62.100 -0.044 0.000 0.993 751 T CB 1.098 69.949 68.868 -0.028 0.000 0.939 751 T HN 1.135 nan 8.240 nan 0.000 0.449 752 S N 3.156 118.828 115.700 -0.047 0.000 2.561 752 S HA 0.479 4.950 4.470 0.001 0.000 0.303 752 S C -2.211 172.379 174.600 -0.016 0.000 1.110 752 S CA -1.579 56.603 58.200 -0.031 0.000 1.034 752 S CB 1.848 65.027 63.200 -0.035 0.000 1.010 752 S HN 0.245 nan 8.310 nan 0.000 0.482 753 P HA -0.266 nan 4.420 nan 0.000 0.226 753 P C 1.398 178.708 177.300 0.016 0.000 1.154 753 P CA 1.601 64.704 63.100 0.005 0.000 0.918 753 P CB 0.082 31.785 31.700 0.005 0.000 0.790 754 K N -0.445 119.967 120.400 0.021 0.000 2.160 754 K HA -0.133 4.187 4.320 0.001 0.000 0.206 754 K C 1.837 178.483 176.600 0.077 0.000 1.047 754 K CA 1.934 58.248 56.287 0.046 0.000 0.930 754 K CB -1.116 31.413 32.500 0.048 0.000 0.720 754 K HN 0.097 nan 8.250 nan 0.000 0.450 755 A N 0.736 123.582 122.820 0.042 0.000 1.850 755 A HA -0.075 4.246 4.320 0.001 0.000 0.212 755 A C 1.880 179.512 177.584 0.081 0.000 1.208 755 A CA 1.369 53.436 52.037 0.049 0.000 0.609 755 A CB -0.647 18.276 19.000 -0.128 0.000 0.860 755 A HN 0.451 nan 8.150 nan 0.000 0.448 756 N N 0.386 119.107 118.700 0.034 0.000 2.094 756 N HA -0.259 4.481 4.740 0.001 0.000 0.191 756 N C 1.733 177.271 175.510 0.047 0.000 1.023 756 N CA 1.808 54.880 53.050 0.037 0.000 0.857 756 N CB -0.292 38.206 38.487 0.018 0.000 1.013 756 N HN 0.566 nan 8.380 nan 0.000 0.426 757 K N 1.750 122.175 120.400 0.042 0.000 2.189 757 K HA -0.204 4.117 4.320 0.001 0.000 0.207 757 K C 1.522 178.148 176.600 0.044 0.000 1.046 757 K CA 1.631 57.939 56.287 0.035 0.000 0.928 757 K CB -0.030 32.488 32.500 0.031 0.000 0.720 757 K HN 0.311 nan 8.250 nan 0.000 0.458 758 E N -0.285 119.962 120.200 0.080 0.000 2.127 758 E HA 0.077 4.428 4.350 0.001 0.000 0.191 758 E C 1.988 178.637 176.600 0.082 0.000 0.964 758 E CA 0.760 57.207 56.400 0.079 0.000 0.832 758 E CB -0.116 29.652 29.700 0.114 0.000 0.790 758 E HN 0.334 nan 8.360 nan 0.000 0.465 759 I N 1.029 121.666 120.570 0.111 0.000 2.361 759 I HA -0.255 3.916 4.170 0.001 0.000 0.251 759 I C 1.732 177.887 176.117 0.063 0.000 1.133 759 I CA 1.059 62.415 61.300 0.093 0.000 1.413 759 I CB 0.200 38.257 38.000 0.096 0.000 1.073 759 I HN 0.136 nan 8.210 nan 0.000 0.424 760 L N -0.069 121.188 121.223 0.056 0.000 2.179 760 L HA -0.137 4.204 4.340 0.001 0.000 0.208 760 L C 2.035 178.947 176.870 0.070 0.000 1.096 760 L CA 0.746 55.618 54.840 0.053 0.000 0.779 760 L CB -0.592 41.492 42.059 0.042 0.000 0.922 760 L HN 0.192 nan 8.230 nan 0.000 0.443 761 D N 0.078 120.508 120.400 0.050 0.000 2.097 761 D HA -0.209 4.432 4.640 0.001 0.000 0.197 761 D C 1.982 178.333 176.300 0.084 0.000 0.984 761 D CA 1.035 55.061 54.000 0.043 0.000 0.826 761 D CB 0.048 40.842 40.800 -0.010 0.000 0.973 761 D HN 0.273 nan 8.370 nan 0.000 0.460 762 E N 0.318 120.557 120.200 0.066 0.000 2.070 762 E HA -0.222 4.129 4.350 0.001 0.000 0.197 762 E C 1.955 178.592 176.600 0.061 0.000 1.004 762 E CA 1.202 57.650 56.400 0.080 0.000 0.805 762 E CB -0.004 29.741 29.700 0.075 0.000 0.744 762 E HN 0.182 nan 8.360 nan 0.000 0.451 763 A N 0.111 122.962 122.820 0.052 0.000 1.933 763 A HA -0.206 4.115 4.320 0.001 0.000 0.218 763 A C 1.974 179.559 177.584 0.002 0.000 1.175 763 A CA 1.419 53.464 52.037 0.013 0.000 0.628 763 A CB -0.823 18.185 19.000 0.013 0.000 0.814 763 A HN 0.555 nan 8.150 nan 0.000 0.444 764 Y N 0.613 120.879 120.300 -0.056 0.000 2.128 764 Y HA -0.220 4.331 4.550 0.001 0.000 0.284 764 Y C 2.287 178.124 175.900 -0.104 0.000 1.154 764 Y CA 2.191 60.251 58.100 -0.066 0.000 1.149 764 Y CB -0.300 38.129 38.460 -0.052 0.000 0.976 764 Y HN 0.076 nan 8.280 nan 0.000 0.505 765 V N 0.332 120.261 119.914 0.026 0.000 2.323 765 V HA -0.330 3.791 4.120 0.001 0.000 0.244 765 V C 2.460 178.325 176.094 -0.381 0.000 1.041 765 V CA 2.223 64.428 62.300 -0.158 0.000 1.025 765 V CB -0.617 31.111 31.823 -0.158 0.000 0.656 765 V HN 0.505 nan 8.190 nan 0.000 0.451 766 M N -0.177 119.221 119.600 -0.336 0.000 2.213 766 M HA -0.117 4.363 4.480 0.001 0.000 0.263 766 M C 2.002 178.150 176.300 -0.253 0.000 1.062 766 M CA 1.820 56.909 55.300 -0.351 0.000 1.105 766 M CB -0.223 32.286 32.600 -0.152 0.000 1.385 766 M HN 0.379 nan 8.290 nan 0.000 0.417 767 A N -1.421 121.263 122.820 -0.228 0.000 2.119 767 A HA -0.018 4.302 4.320 0.001 0.000 0.216 767 A C 1.887 179.335 177.584 -0.227 0.000 1.152 767 A CA 1.399 53.315 52.037 -0.202 0.000 0.708 767 A CB -0.286 18.598 19.000 -0.192 0.000 0.805 767 A HN 0.470 nan 8.150 nan 0.000 0.460 768 S N -0.655 114.871 115.700 -0.291 0.000 2.556 768 S HA 0.279 4.750 4.470 0.001 0.000 0.216 768 S C 0.336 174.853 174.600 -0.140 0.000 0.970 768 S CA 0.328 58.373 58.200 -0.258 0.000 0.912 768 S CB -0.073 62.904 63.200 -0.372 0.000 0.790 768 S HN 0.621 nan 8.310 nan 0.000 0.504 769 V N 0.001 119.836 119.914 -0.133 0.000 2.555 769 V HA 0.793 4.914 4.120 0.001 0.000 0.302 769 V C -1.370 174.701 176.094 -0.038 0.000 1.038 769 V CA -0.922 61.379 62.300 0.001 0.000 0.887 769 V CB 1.958 33.751 31.823 -0.050 0.000 0.991 769 V HN 0.023 nan 8.190 nan 0.000 0.434 770 D N 3.435 123.830 120.400 -0.008 0.000 2.364 770 D HA 0.356 4.997 4.640 0.001 0.000 0.251 770 D C -1.105 174.959 176.300 -0.393 0.000 1.282 770 D CA -0.028 53.886 54.000 -0.144 0.000 0.927 770 D CB 0.688 41.453 40.800 -0.059 0.000 1.267 770 D HN 0.823 nan 8.370 nan 0.000 0.531 771 N N 3.020 121.401 118.700 -0.532 0.000 2.277 771 N HA 0.311 5.051 4.740 0.001 0.000 0.286 771 N C -2.253 173.055 175.510 -0.337 0.000 1.140 771 N CA -1.795 50.879 53.050 -0.627 0.000 0.799 771 N CB 2.624 40.400 38.487 -1.185 0.000 1.596 771 N HN -0.040 nan 8.380 nan 0.000 0.473 772 P HA -0.004 nan 4.420 nan 0.000 0.231 772 P C 0.008 177.063 177.300 -0.408 0.000 1.158 772 P CA 1.167 64.075 63.100 -0.321 0.000 0.763 772 P CB 0.020 31.485 31.700 -0.392 0.000 0.805 773 H N -2.090 116.967 119.070 -0.021 0.000 2.662 773 H HA 0.329 4.886 4.556 0.001 0.000 0.268 773 H C -0.120 175.216 175.328 0.014 0.000 1.152 773 H CA -0.080 55.984 56.048 0.026 0.000 1.072 773 H CB 0.861 30.623 29.762 -0.000 0.000 1.660 773 H HN -0.051 nan 8.280 nan 0.000 0.584 774 V N 0.917 120.855 119.914 0.041 0.000 2.735 774 V HA 0.154 4.275 4.120 0.001 0.000 0.310 774 V C 0.589 176.726 176.094 0.073 0.000 1.061 774 V CA -0.902 61.466 62.300 0.114 0.000 0.913 774 V CB 2.374 34.246 31.823 0.083 0.000 1.005 774 V HN 0.277 nan 8.190 nan 0.000 0.428 775 C N 3.475 122.873 119.300 0.163 0.000 2.634 775 C HA 0.227 4.688 4.460 0.001 0.000 0.418 775 C C 1.044 176.047 174.990 0.021 0.000 1.373 775 C CA -0.179 58.890 59.018 0.084 0.000 1.756 775 C CB -0.489 27.323 27.740 0.121 0.000 2.589 775 C HN 0.872 nan 8.230 nan 0.000 0.602 776 R N 3.155 123.641 120.500 -0.023 0.000 2.345 776 R HA 0.327 4.668 4.340 0.001 0.000 0.331 776 R C -0.593 175.681 176.300 -0.045 0.000 1.067 776 R CA -0.140 55.934 56.100 -0.042 0.000 0.962 776 R CB -0.267 30.010 30.300 -0.038 0.000 0.987 776 R HN 0.650 nan 8.270 nan 0.000 0.451 777 L N 5.630 126.814 121.223 -0.064 0.000 2.313 777 L HA 0.225 4.566 4.340 0.001 0.000 0.282 777 L C 0.036 176.846 176.870 -0.100 0.000 1.092 777 L CA 0.303 55.092 54.840 -0.084 0.000 0.831 777 L CB 0.731 42.733 42.059 -0.095 0.000 1.159 777 L HN 0.871 nan 8.230 nan 0.000 0.442 778 L N 5.014 126.146 121.223 -0.151 0.000 2.202 778 L HA 0.479 4.820 4.340 0.001 0.000 0.205 778 L C 1.090 177.809 176.870 -0.251 0.000 1.083 778 L CA 0.729 55.450 54.840 -0.199 0.000 0.790 778 L CB -0.408 41.449 42.059 -0.336 0.000 0.942 778 L HN 0.879 nan 8.230 nan 0.000 0.452 779 G N -0.386 108.253 108.800 -0.269 0.000 2.316 779 G HA2 0.368 4.329 3.960 0.001 0.000 0.296 779 G HA3 0.368 4.329 3.960 0.001 0.000 0.296 779 G C -1.724 173.055 174.900 -0.201 0.000 1.399 779 G CA -0.570 44.400 45.100 -0.218 0.000 0.833 779 G HN 0.029 nan 8.290 nan 0.000 0.565 780 I N -2.555 117.945 120.570 -0.117 0.000 2.797 780 I HA 0.847 5.018 4.170 0.001 0.000 0.307 780 I C -0.444 175.660 176.117 -0.023 0.000 1.033 780 I CA -1.220 60.033 61.300 -0.078 0.000 1.071 780 I CB 2.242 40.221 38.000 -0.035 0.000 1.255 780 I HN 0.657 nan 8.210 nan 0.000 0.445 781 C N 5.509 124.820 119.300 0.019 0.000 2.340 781 C HA 0.516 4.977 4.460 0.001 0.000 0.323 781 C C 0.212 175.239 174.990 0.061 0.000 1.260 781 C CA -0.572 58.502 59.018 0.093 0.000 1.464 781 C CB 0.593 28.483 27.740 0.249 0.000 2.156 781 C HN 0.803 nan 8.230 nan 0.000 0.476 782 L N 6.797 128.047 121.223 0.046 0.000 2.719 782 L HA 0.235 4.576 4.340 0.001 0.000 0.236 782 L C 0.941 177.824 176.870 0.022 0.000 1.285 782 L CA 0.161 55.018 54.840 0.029 0.000 1.222 782 L CB -0.389 41.684 42.059 0.023 0.000 1.493 782 L HN 0.874 nan 8.230 nan 0.000 0.415 783 T N -4.286 110.283 114.554 0.024 0.000 2.927 783 T HA 0.233 4.584 4.350 0.001 0.000 0.281 783 T C 1.483 176.188 174.700 0.008 0.000 0.998 783 T CA -0.308 61.797 62.100 0.010 0.000 1.019 783 T CB 1.630 70.502 68.868 0.008 0.000 1.061 783 T HN 0.370 nan 8.240 nan 0.000 0.518 784 S N 0.362 116.062 115.700 0.000 0.000 2.429 784 S HA -0.202 4.269 4.470 0.001 0.000 0.251 784 S C 1.207 175.807 174.600 0.000 0.000 1.104 784 S CA 1.980 60.179 58.200 -0.002 0.000 1.130 784 S CB -1.147 62.050 63.200 -0.005 0.000 1.000 784 S HN 1.060 nan 8.310 nan 0.000 0.449 785 T N 2.775 117.331 114.554 0.003 0.000 2.770 785 T HA 0.470 4.821 4.350 0.001 0.000 0.297 785 T C -0.405 174.305 174.700 0.017 0.000 0.997 785 T CA -0.694 61.409 62.100 0.005 0.000 0.949 785 T CB 0.634 69.505 68.868 0.005 0.000 0.941 785 T HN 0.082 nan 8.240 nan 0.000 0.457 786 V N 7.609 127.532 119.914 0.016 0.000 2.493 786 V HA 0.134 4.255 4.120 0.001 0.000 0.292 786 V C 0.651 176.761 176.094 0.027 0.000 1.016 786 V CA 0.172 62.485 62.300 0.022 0.000 1.097 786 V CB 0.311 32.145 31.823 0.019 0.000 0.947 786 V HN 0.801 nan 8.190 nan 0.000 0.479 787 Q N 4.724 124.543 119.800 0.032 0.000 2.271 787 Q HA 0.530 4.871 4.340 0.001 0.000 0.258 787 Q C -0.792 175.187 176.000 -0.036 0.000 0.936 787 Q CA -0.949 54.863 55.803 0.015 0.000 0.909 787 Q CB 2.362 31.125 28.738 0.041 0.000 1.253 787 Q HN 0.551 nan 8.270 nan 0.000 0.440 788 L N 3.503 124.699 121.223 -0.045 0.000 2.281 788 L HA 0.299 4.640 4.340 0.001 0.000 0.285 788 L C -1.110 175.663 176.870 -0.162 0.000 1.074 788 L CA -0.104 54.690 54.840 -0.078 0.000 0.817 788 L CB 0.536 42.578 42.059 -0.027 0.000 1.168 788 L HN 0.540 nan 8.230 nan 0.000 0.434 789 I N 4.535 124.958 120.570 -0.246 0.000 2.355 789 I HA 0.446 4.617 4.170 0.001 0.000 0.288 789 I C 0.324 176.280 176.117 -0.268 0.000 0.999 789 I CA 0.024 61.110 61.300 -0.357 0.000 1.163 789 I CB 1.572 39.185 38.000 -0.644 0.000 1.316 789 I HN 0.676 nan 8.210 nan 0.000 0.454 790 T N 1.588 116.028 114.554 -0.190 0.000 2.907 790 T HA 0.445 4.795 4.350 0.001 0.000 0.290 790 T C -0.387 174.256 174.700 -0.094 0.000 1.066 790 T CA -0.965 61.062 62.100 -0.121 0.000 1.012 790 T CB 1.326 70.156 68.868 -0.063 0.000 1.184 790 T HN 0.538 nan 8.240 nan 0.000 0.522 791 Q N 0.764 120.531 119.800 -0.056 0.000 2.263 791 Q HA 0.174 4.514 4.340 0.001 0.000 0.289 791 Q C -0.532 175.449 176.000 -0.032 0.000 1.061 791 Q CA -0.612 55.172 55.803 -0.032 0.000 0.927 791 Q CB 0.258 28.977 28.738 -0.031 0.000 1.154 791 Q HN 0.641 nan 8.270 nan 0.000 0.378 792 L N 5.682 126.892 121.223 -0.021 0.000 2.562 792 L HA 0.028 4.368 4.340 0.001 0.000 0.271 792 L C -0.552 176.307 176.870 -0.018 0.000 1.167 792 L CA 0.797 55.626 54.840 -0.018 0.000 0.917 792 L CB 0.428 42.480 42.059 -0.011 0.000 1.187 792 L HN 0.713 nan 8.230 nan 0.000 0.482 793 M N 8.398 127.989 119.600 -0.015 0.000 2.664 793 M HA 0.247 4.728 4.480 0.001 0.000 0.332 793 M C -1.557 174.756 176.300 0.021 0.000 1.354 793 M CA -2.175 53.124 55.300 -0.001 0.000 1.399 793 M CB 0.222 32.814 32.600 -0.013 0.000 1.224 793 M HN 0.349 nan 8.290 nan 0.000 0.479 794 P HA -0.110 nan 4.420 nan 0.000 0.215 794 P C 0.897 178.110 177.300 -0.144 0.000 1.153 794 P CA 1.512 64.544 63.100 -0.114 0.000 0.853 794 P CB -0.048 31.511 31.700 -0.236 0.000 0.788 795 F N -0.654 119.304 119.950 0.013 0.000 2.795 795 F HA 0.268 4.796 4.527 0.001 0.000 0.303 795 F C 1.843 177.690 175.800 0.078 0.000 1.186 795 F CA 0.682 58.724 58.000 0.070 0.000 1.415 795 F CB -1.167 37.852 39.000 0.032 0.000 1.106 795 F HN 0.003 nan 8.300 nan 0.000 0.558 796 G N -0.158 108.728 108.800 0.144 0.000 2.645 796 G HA2 -0.313 3.648 3.960 0.001 0.000 0.246 796 G HA3 -0.313 3.648 3.960 0.001 0.000 0.246 796 G C 0.021 174.962 174.900 0.068 0.000 1.322 796 G CA -0.858 44.299 45.100 0.095 0.000 0.898 796 G HN 0.692 nan 8.290 nan 0.000 0.573 797 C N -0.665 118.664 119.300 0.048 0.000 2.520 797 C HA 0.725 5.185 4.460 0.001 0.000 0.376 797 C C 2.126 177.122 174.990 0.009 0.000 1.268 797 C CA 0.058 59.078 59.018 0.002 0.000 2.414 797 C CB 0.823 28.559 27.740 -0.007 0.000 2.521 797 C HN 1.459 nan 8.230 nan 0.000 0.618 798 L N 1.937 123.112 121.223 -0.080 0.000 2.093 798 L HA 0.037 4.378 4.340 0.001 0.000 0.208 798 L C 2.079 178.948 176.870 -0.002 0.000 1.085 798 L CA 1.673 56.425 54.840 -0.147 0.000 0.755 798 L CB -1.339 40.528 42.059 -0.320 0.000 0.904 798 L HN 0.896 nan 8.230 nan 0.000 0.435 799 L N -0.192 121.044 121.223 0.023 0.000 2.013 799 L HA -0.245 4.096 4.340 0.001 0.000 0.212 799 L C 2.056 178.997 176.870 0.118 0.000 1.073 799 L CA 2.062 56.950 54.840 0.081 0.000 0.753 799 L CB -1.122 40.986 42.059 0.083 0.000 0.890 799 L HN 0.325 nan 8.230 nan 0.000 0.432 800 D N -1.734 118.736 120.400 0.116 0.000 2.117 800 D HA -0.245 4.396 4.640 0.001 0.000 0.198 800 D C 2.069 178.484 176.300 0.193 0.000 0.982 800 D CA 1.590 55.669 54.000 0.132 0.000 0.828 800 D CB -0.445 40.423 40.800 0.114 0.000 0.967 800 D HN 0.492 nan 8.370 nan 0.000 0.464 801 Y N 1.606 121.973 120.300 0.113 0.000 2.207 801 Y HA -0.268 4.282 4.550 0.001 0.000 0.287 801 Y C 2.242 178.299 175.900 0.262 0.000 1.156 801 Y CA 1.714 59.941 58.100 0.211 0.000 1.182 801 Y CB -0.097 38.408 38.460 0.075 0.000 0.979 801 Y HN -0.048 nan 8.280 nan 0.000 0.521 802 V N -1.380 118.719 119.914 0.308 0.000 2.323 802 V HA -0.209 3.912 4.120 0.001 0.000 0.244 802 V C 2.247 178.490 176.094 0.248 0.000 1.041 802 V CA 1.789 64.281 62.300 0.320 0.000 1.025 802 V CB -0.924 31.079 31.823 0.299 0.000 0.656 802 V HN 0.269 nan 8.190 nan 0.000 0.451 803 R N 0.668 121.273 120.500 0.175 0.000 2.112 803 R HA -0.215 4.125 4.340 0.001 0.000 0.242 803 R C 2.472 178.786 176.300 0.023 0.000 1.137 803 R CA 2.251 58.417 56.100 0.109 0.000 0.944 803 R CB -0.550 29.802 30.300 0.086 0.000 0.857 803 R HN 0.697 nan 8.270 nan 0.000 0.435 804 E N -0.502 119.677 120.200 -0.035 0.000 2.511 804 E HA -0.121 4.230 4.350 0.001 0.000 0.196 804 E C 0.169 176.503 176.600 -0.442 0.000 1.066 804 E CA 0.635 56.901 56.400 -0.223 0.000 0.871 804 E CB 0.239 29.783 29.700 -0.261 0.000 0.863 804 E HN 0.499 nan 8.360 nan 0.000 0.520 805 H N -1.883 117.121 119.070 -0.111 0.000 3.540 805 H HA 0.088 4.645 4.556 0.001 0.000 0.259 805 H C 1.214 176.515 175.328 -0.044 0.000 1.197 805 H CA 0.107 56.071 56.048 -0.139 0.000 1.136 805 H CB 0.559 30.102 29.762 -0.365 0.000 1.605 805 H HN 0.057 nan 8.280 nan 0.000 0.657 806 K N 0.567 121.008 120.400 0.068 0.000 2.184 806 K HA -0.236 4.085 4.320 0.001 0.000 0.210 806 K C 0.324 176.780 176.600 -0.240 0.000 1.048 806 K CA 2.226 58.435 56.287 -0.131 0.000 0.931 806 K CB -0.173 32.068 32.500 -0.432 0.000 0.718 806 K HN 0.184 nan 8.250 nan 0.000 0.465 807 D N 0.105 120.415 120.400 -0.149 0.000 2.324 807 D HA 0.010 4.650 4.640 0.001 0.000 0.235 807 D C 0.365 176.631 176.300 -0.056 0.000 1.095 807 D CA 0.364 54.290 54.000 -0.124 0.000 0.871 807 D CB 0.066 40.804 40.800 -0.103 0.000 0.906 807 D HN 0.362 nan 8.370 nan 0.000 0.522 808 N N -0.044 118.651 118.700 -0.008 0.000 2.081 808 N HA 0.125 4.866 4.740 0.001 0.000 0.230 808 N C -0.261 175.228 175.510 -0.035 0.000 1.351 808 N CA -0.114 52.929 53.050 -0.012 0.000 0.840 808 N CB 1.868 40.366 38.487 0.017 0.000 1.189 808 N HN 0.100 nan 8.380 nan 0.000 0.503 809 I N 1.339 121.944 120.570 0.058 0.000 2.315 809 I HA 0.318 4.489 4.170 0.001 0.000 0.291 809 I C 0.834 176.954 176.117 0.006 0.000 1.006 809 I CA -0.445 60.903 61.300 0.081 0.000 1.265 809 I CB 1.485 39.715 38.000 0.384 0.000 1.387 809 I HN -0.117 nan 8.210 nan 0.000 0.475 810 G N 2.644 111.328 108.800 -0.193 0.000 2.471 810 G HA2 0.324 4.285 3.960 0.001 0.000 0.332 810 G HA3 0.324 4.285 3.960 0.001 0.000 0.332 810 G C 0.849 175.688 174.900 -0.101 0.000 1.176 810 G CA -0.236 44.787 45.100 -0.128 0.000 0.949 810 G HN 0.664 nan 8.290 nan 0.000 0.488 811 S N -0.195 115.479 115.700 -0.044 0.000 2.402 811 S HA -0.286 4.185 4.470 0.001 0.000 0.233 811 S C 2.052 176.625 174.600 -0.044 0.000 1.030 811 S CA 1.919 60.103 58.200 -0.026 0.000 1.003 811 S CB -0.390 62.820 63.200 0.017 0.000 0.813 811 S HN 0.563 nan 8.310 nan 0.000 0.477 812 Q N 0.666 120.449 119.800 -0.029 0.000 2.096 812 Q HA -0.089 4.252 4.340 0.001 0.000 0.204 812 Q C 1.791 177.756 176.000 -0.058 0.000 0.982 812 Q CA 1.949 57.753 55.803 0.001 0.000 0.850 812 Q CB -0.617 28.158 28.738 0.061 0.000 0.901 812 Q HN 0.825 nan 8.270 nan 0.000 0.422 813 Y N -0.515 119.512 120.300 -0.455 0.000 2.133 813 Y HA -0.202 4.349 4.550 0.001 0.000 0.287 813 Y C 2.084 177.200 175.900 -1.306 0.000 1.134 813 Y CA 0.772 58.311 58.100 -0.935 0.000 1.133 813 Y CB -0.043 37.832 38.460 -0.976 0.000 0.987 813 Y HN 0.083 nan 8.280 nan 0.000 0.502 814 L N -0.150 120.658 121.223 -0.692 0.000 1.978 814 L HA -0.331 4.010 4.340 0.001 0.000 0.218 814 L C 2.280 179.026 176.870 -0.207 0.000 1.075 814 L CA 1.581 56.193 54.840 -0.380 0.000 0.767 814 L CB -0.845 41.118 42.059 -0.159 0.000 0.890 814 L HN 0.299 nan 8.230 nan 0.000 0.434 815 L N -0.818 120.328 121.223 -0.127 0.000 2.056 815 L HA -0.190 4.151 4.340 0.001 0.000 0.207 815 L C 2.395 179.222 176.870 -0.072 0.000 1.078 815 L CA 0.939 55.773 54.840 -0.010 0.000 0.749 815 L CB -0.811 41.309 42.059 0.103 0.000 0.901 815 L HN 0.317 nan 8.230 nan 0.000 0.433 816 N N -0.336 118.265 118.700 -0.166 0.000 2.061 816 N HA -0.228 4.512 4.740 0.001 0.000 0.193 816 N C 1.573 177.046 175.510 -0.062 0.000 1.030 816 N CA 1.468 54.421 53.050 -0.162 0.000 0.856 816 N CB -0.395 37.936 38.487 -0.260 0.000 1.023 816 N HN 0.372 nan 8.380 nan 0.000 0.424 817 W N 1.351 122.576 121.300 -0.125 0.000 2.355 817 W HA -0.078 4.583 4.660 0.001 0.000 0.309 817 W C 2.597 179.008 176.519 -0.179 0.000 1.206 817 W CA -0.186 57.073 57.345 -0.144 0.000 1.284 817 W CB -1.597 27.793 29.460 -0.117 0.000 1.145 817 W HN 0.089 nan 8.180 nan 0.000 0.502 818 C N -0.089 119.208 119.300 -0.004 0.000 2.385 818 C HA -0.219 4.241 4.460 0.001 0.000 0.275 818 C C 2.865 177.765 174.990 -0.150 0.000 1.207 818 C CA 1.278 60.115 59.018 -0.301 0.000 1.760 818 C CB -1.434 25.770 27.740 -0.893 0.000 2.051 818 C HN 0.130 nan 8.230 nan 0.000 0.467 819 V N 0.353 120.211 119.914 -0.094 0.000 2.295 819 V HA -0.287 3.833 4.120 0.001 0.000 0.246 819 V C 2.469 178.492 176.094 -0.118 0.000 1.049 819 V CA 2.169 64.448 62.300 -0.036 0.000 1.024 819 V CB -0.864 30.948 31.823 -0.019 0.000 0.648 819 V HN 0.633 nan 8.190 nan 0.000 0.447 820 Q N -0.557 119.135 119.800 -0.181 0.000 2.084 820 Q HA -0.149 4.191 4.340 0.001 0.000 0.202 820 Q C 2.246 178.076 176.000 -0.283 0.000 0.978 820 Q CA 1.769 57.297 55.803 -0.458 0.000 0.844 820 Q CB -0.270 28.237 28.738 -0.386 0.000 0.898 820 Q HN 0.584 nan 8.270 nan 0.000 0.426 821 I N 0.900 121.436 120.570 -0.057 0.000 2.127 821 I HA -0.318 3.852 4.170 0.001 0.000 0.241 821 I C 2.516 178.657 176.117 0.041 0.000 1.075 821 I CA 1.011 62.338 61.300 0.045 0.000 1.334 821 I CB -0.557 37.519 38.000 0.127 0.000 1.040 821 I HN 0.184 nan 8.210 nan 0.000 0.405 822 A N 0.971 123.848 122.820 0.095 0.000 1.884 822 A HA -0.305 4.016 4.320 0.001 0.000 0.219 822 A C 2.317 179.813 177.584 -0.147 0.000 1.197 822 A CA 2.220 54.197 52.037 -0.100 0.000 0.637 822 A CB -0.655 18.323 19.000 -0.037 0.000 0.827 822 A HN 0.368 nan 8.150 nan 0.000 0.450 823 K N -1.060 119.269 120.400 -0.118 0.000 2.063 823 K HA -0.104 4.217 4.320 0.001 0.000 0.208 823 K C 2.179 178.767 176.600 -0.021 0.000 1.048 823 K CA 1.061 57.303 56.287 -0.076 0.000 0.928 823 K CB -0.566 31.866 32.500 -0.114 0.000 0.713 823 K HN 0.496 nan 8.250 nan 0.000 0.442 824 G N 1.475 110.259 108.800 -0.025 0.000 2.513 824 G HA2 -0.278 3.682 3.960 0.001 0.000 0.219 824 G HA3 -0.278 3.682 3.960 0.001 0.000 0.219 824 G C 1.444 176.323 174.900 -0.036 0.000 1.160 824 G CA 1.028 46.158 45.100 0.049 0.000 0.767 824 G HN 0.079 nan 8.290 nan 0.000 0.571 825 M N 0.412 119.816 119.600 -0.328 0.000 2.123 825 M HA 0.035 4.516 4.480 0.001 0.000 0.263 825 M C 2.225 178.183 176.300 -0.569 0.000 1.069 825 M CA 1.033 55.898 55.300 -0.726 0.000 1.133 825 M CB -1.545 29.901 32.600 -1.923 0.000 1.356 825 M HN 0.288 nan 8.290 nan 0.000 0.415 826 N N 0.240 118.707 118.700 -0.388 0.000 2.132 826 N HA -0.243 4.497 4.740 0.001 0.000 0.191 826 N C 1.672 177.150 175.510 -0.053 0.000 1.015 826 N CA 1.708 54.702 53.050 -0.092 0.000 0.864 826 N CB -0.285 38.211 38.487 0.015 0.000 1.006 826 N HN 0.394 nan 8.380 nan 0.000 0.430 827 Y N 0.728 120.964 120.300 -0.107 0.000 2.092 827 Y HA -0.072 4.479 4.550 0.001 0.000 0.282 827 Y C 1.999 177.865 175.900 -0.057 0.000 1.126 827 Y CA 1.551 59.619 58.100 -0.054 0.000 1.111 827 Y CB -0.578 37.873 38.460 -0.015 0.000 0.987 827 Y HN 0.050 nan 8.280 nan 0.000 0.489 828 L N 0.598 121.874 121.223 0.088 0.000 2.123 828 L HA -0.352 3.988 4.340 0.001 0.000 0.217 828 L C 2.575 179.353 176.870 -0.154 0.000 1.081 828 L CA 2.119 56.957 54.840 -0.003 0.000 0.772 828 L CB -0.713 41.441 42.059 0.157 0.000 0.890 828 L HN 0.452 nan 8.230 nan 0.000 0.437 829 E N -0.061 119.988 120.200 -0.253 0.000 2.072 829 E HA -0.221 4.130 4.350 0.001 0.000 0.191 829 E C 1.686 178.089 176.600 -0.328 0.000 0.985 829 E CA 1.184 57.281 56.400 -0.506 0.000 0.801 829 E CB 0.119 29.546 29.700 -0.455 0.000 0.750 829 E HN 0.452 nan 8.360 nan 0.000 0.452 830 D N 0.142 120.383 120.400 -0.264 0.000 2.182 830 D HA -0.130 4.510 4.640 0.001 0.000 0.201 830 D C 1.409 177.573 176.300 -0.227 0.000 0.986 830 D CA 0.746 54.612 54.000 -0.223 0.000 0.847 830 D CB -0.014 40.634 40.800 -0.254 0.000 0.942 830 D HN 0.006 nan 8.370 nan 0.000 0.467 831 R N 0.569 120.882 120.500 -0.313 0.000 2.363 831 R HA 0.178 4.519 4.340 0.001 0.000 0.236 831 R C 0.049 176.308 176.300 -0.068 0.000 0.966 831 R CA -0.256 55.706 56.100 -0.230 0.000 1.100 831 R CB -0.281 29.823 30.300 -0.328 0.000 1.125 831 R HN 0.203 nan 8.270 nan 0.000 0.514 832 R N 0.230 120.725 120.500 -0.008 0.000 3.251 832 R HA -0.203 4.138 4.340 0.001 0.000 0.249 832 R C -0.709 175.720 176.300 0.214 0.000 0.949 832 R CA 0.419 56.618 56.100 0.166 0.000 0.645 832 R CB -1.685 28.680 30.300 0.107 0.000 1.065 832 R HN 0.006 nan 8.270 nan 0.000 0.452 833 L N 0.023 121.420 121.223 0.289 0.000 2.409 833 L HA 0.426 4.767 4.340 0.001 0.000 0.272 833 L C -0.610 176.455 176.870 0.326 0.000 0.980 833 L CA -0.702 54.271 54.840 0.222 0.000 0.826 833 L CB 2.309 44.440 42.059 0.120 0.000 1.268 833 L HN -0.060 nan 8.230 nan 0.000 0.407 834 V N 5.387 125.420 119.914 0.199 0.000 2.333 834 V HA 0.191 4.312 4.120 0.001 0.000 0.274 834 V C 1.175 177.384 176.094 0.192 0.000 1.028 834 V CA -0.381 62.049 62.300 0.215 0.000 0.851 834 V CB 0.803 32.673 31.823 0.078 0.000 1.000 834 V HN 0.870 nan 8.190 nan 0.000 0.456 835 H N 5.767 124.945 119.070 0.179 0.000 2.353 835 H HA -0.088 4.469 4.556 0.001 0.000 0.300 835 H C 1.548 176.904 175.328 0.047 0.000 1.090 835 H CA 2.043 58.154 56.048 0.105 0.000 1.327 835 H CB 0.339 30.139 29.762 0.063 0.000 1.383 835 H HN 0.725 nan 8.280 nan 0.000 0.508 836 R N -0.484 120.203 120.500 0.312 0.000 4.016 836 R HA -0.209 4.132 4.340 0.001 0.000 0.385 836 R C -0.375 176.087 176.300 0.270 0.000 1.158 836 R CA 1.178 57.441 56.100 0.272 0.000 1.117 836 R CB -1.512 28.787 30.300 -0.002 0.000 1.635 836 R HN 0.344 nan 8.270 nan 0.000 0.560 837 D N -0.337 120.330 120.400 0.445 0.000 2.996 837 D HA 0.120 4.761 4.640 0.001 0.000 0.343 837 D C -1.020 175.356 176.300 0.127 0.000 1.574 837 D CA -0.463 53.692 54.000 0.258 0.000 0.773 837 D CB 0.358 41.212 40.800 0.090 0.000 1.241 837 D HN 0.046 nan 8.370 nan 0.000 0.469 838 L N 1.709 122.917 121.223 -0.024 0.000 2.455 838 L HA 0.638 4.979 4.340 0.001 0.000 0.272 838 L C -0.411 176.436 176.870 -0.038 0.000 1.174 838 L CA 0.362 55.062 54.840 -0.235 0.000 0.869 838 L CB 0.404 42.422 42.059 -0.069 0.000 1.130 838 L HN 0.226 nan 8.230 nan 0.000 0.474 839 A N 3.857 126.613 122.820 -0.105 0.000 2.599 839 A HA 0.650 4.971 4.320 0.001 0.000 0.294 839 A C 0.537 178.109 177.584 -0.019 0.000 1.055 839 A CA -0.179 51.822 52.037 -0.059 0.000 0.683 839 A CB 0.240 18.902 19.000 -0.563 0.000 1.278 839 A HN 1.145 nan 8.150 nan 0.000 0.412 840 A N 1.037 123.926 122.820 0.115 0.000 1.958 840 A HA -0.230 4.091 4.320 0.001 0.000 0.221 840 A C 1.995 179.574 177.584 -0.009 0.000 1.178 840 A CA 2.387 54.461 52.037 0.061 0.000 0.642 840 A CB -0.649 18.435 19.000 0.141 0.000 0.816 840 A HN 1.232 nan 8.150 nan 0.000 0.453 841 R N -1.033 119.446 120.500 -0.035 0.000 2.148 841 R HA -0.033 4.308 4.340 0.001 0.000 0.227 841 R C 0.110 176.358 176.300 -0.086 0.000 1.103 841 R CA 1.521 57.584 56.100 -0.063 0.000 0.983 841 R CB -0.401 29.840 30.300 -0.099 0.000 0.874 841 R HN 0.343 nan 8.270 nan 0.000 0.451 842 N N 0.931 119.563 118.700 -0.113 0.000 2.376 842 N HA 0.158 4.899 4.740 0.001 0.000 0.249 842 N C -1.310 174.132 175.510 -0.113 0.000 1.140 842 N CA 0.023 53.006 53.050 -0.112 0.000 0.870 842 N CB 1.430 39.845 38.487 -0.120 0.000 1.124 842 N HN -0.023 nan 8.380 nan 0.000 0.505 843 V N 1.458 121.310 119.914 -0.102 0.000 2.531 843 V HA 0.445 4.566 4.120 0.001 0.000 0.301 843 V C -0.068 175.958 176.094 -0.113 0.000 1.034 843 V CA -0.752 61.483 62.300 -0.108 0.000 0.865 843 V CB 2.456 34.201 31.823 -0.130 0.000 0.995 843 V HN 0.016 nan 8.190 nan 0.000 0.424 844 L N 4.352 125.519 121.223 -0.093 0.000 2.334 844 L HA 0.675 5.016 4.340 0.001 0.000 0.272 844 L C -0.565 176.230 176.870 -0.125 0.000 1.020 844 L CA -1.068 53.719 54.840 -0.088 0.000 0.812 844 L CB 2.136 44.167 42.059 -0.047 0.000 1.264 844 L HN 0.333 nan 8.230 nan 0.000 0.439 845 V N 1.847 121.685 119.914 -0.127 0.000 2.318 845 V HA 0.107 4.228 4.120 0.001 0.000 0.271 845 V C 0.740 176.816 176.094 -0.029 0.000 1.030 845 V CA -0.542 61.649 62.300 -0.182 0.000 0.844 845 V CB 0.964 32.584 31.823 -0.339 0.000 1.015 845 V HN 0.843 nan 8.190 nan 0.000 0.460 846 K N 4.128 124.490 120.400 -0.064 0.000 2.098 846 K HA 0.063 4.384 4.320 0.001 0.000 0.203 846 K C 0.788 177.463 176.600 0.125 0.000 1.051 846 K CA 1.340 57.623 56.287 -0.008 0.000 0.957 846 K CB 0.262 32.650 32.500 -0.187 0.000 0.738 846 K HN 0.741 nan 8.250 nan 0.000 0.447 847 T N -4.243 110.298 114.554 -0.022 0.000 2.843 847 T HA 0.391 4.741 4.350 0.001 0.000 0.302 847 T C -2.470 171.984 174.700 -0.411 0.000 1.232 847 T CA -1.919 60.059 62.100 -0.202 0.000 1.009 847 T CB 1.650 70.495 68.868 -0.039 0.000 1.254 847 T HN -0.215 nan 8.240 nan 0.000 0.504 848 P HA -0.106 nan 4.420 nan 0.000 0.219 848 P C 1.403 178.597 177.300 -0.176 0.000 1.146 848 P CA 1.076 63.945 63.100 -0.385 0.000 0.808 848 P CB 0.034 31.696 31.700 -0.062 0.000 0.779 849 Q N -1.334 118.332 119.800 -0.225 0.000 2.403 849 Q HA -0.043 4.298 4.340 0.001 0.000 0.203 849 Q C 0.093 176.092 176.000 -0.001 0.000 0.932 849 Q CA 0.717 56.383 55.803 -0.229 0.000 0.945 849 Q CB -0.599 27.998 28.738 -0.234 0.000 1.045 849 Q HN 0.431 nan 8.270 nan 0.000 0.511 850 H N 0.582 119.617 119.070 -0.059 0.000 2.991 850 H HA 0.453 5.009 4.556 0.001 0.000 0.304 850 H C -0.942 174.359 175.328 -0.045 0.000 1.040 850 H CA -0.820 55.225 56.048 -0.005 0.000 1.410 850 H CB 1.312 31.059 29.762 -0.024 0.000 1.529 850 H HN 0.074 nan 8.280 nan 0.000 0.509 851 V N 1.965 122.035 119.914 0.259 0.000 2.850 851 V HA 0.645 4.766 4.120 0.001 0.000 0.315 851 V C -0.581 175.640 176.094 0.211 0.000 1.064 851 V CA -0.793 61.540 62.300 0.055 0.000 0.979 851 V CB 2.009 33.702 31.823 -0.217 0.000 1.039 851 V HN 0.667 nan 8.190 nan 0.000 0.452 852 K N 2.827 123.266 120.400 0.066 0.000 2.498 852 K HA 0.609 4.929 4.320 0.001 0.000 0.254 852 K C -1.218 175.405 176.600 0.038 0.000 0.933 852 K CA -0.737 55.606 56.287 0.093 0.000 0.806 852 K CB 2.665 35.181 32.500 0.026 0.000 1.301 852 K HN 0.702 nan 8.250 nan 0.000 0.432 853 I N 1.396 122.005 120.570 0.065 0.000 2.634 853 I HA 0.064 4.234 4.170 0.001 0.000 0.284 853 I C 0.795 176.933 176.117 0.036 0.000 1.124 853 I CA 0.589 61.897 61.300 0.014 0.000 1.417 853 I CB 1.133 39.144 38.000 0.018 0.000 1.396 853 I HN 0.595 nan 8.210 nan 0.000 0.571 854 T N 2.672 117.184 114.554 -0.070 0.000 2.669 854 T HA 0.324 4.675 4.350 0.001 0.000 0.283 854 T C -1.482 173.035 174.700 -0.304 0.000 1.019 854 T CA -0.329 61.718 62.100 -0.089 0.000 1.039 854 T CB 1.110 69.969 68.868 -0.016 0.000 1.374 854 T HN 0.744 nan 8.240 nan 0.000 0.523 855 D N -0.127 120.122 120.400 -0.251 0.000 4.465 855 D HA -0.136 4.505 4.640 0.001 0.000 0.244 855 D C -0.615 175.320 176.300 -0.609 0.000 1.062 855 D CA 0.534 54.371 54.000 -0.272 0.000 1.227 855 D CB -0.910 39.793 40.800 -0.162 0.000 0.829 855 D HN 0.406 nan 8.370 nan 0.000 0.402 856 F N 0.644 120.501 119.950 -0.154 0.000 2.668 856 F HA 0.355 4.882 4.527 0.001 0.000 0.301 856 F C 2.219 177.909 175.800 -0.183 0.000 1.106 856 F CA -0.034 57.829 58.000 -0.228 0.000 1.289 856 F CB 0.755 39.674 39.000 -0.136 0.000 1.006 856 F HN 0.403 nan 8.300 nan 0.000 0.535 857 G N -0.070 108.686 108.800 -0.074 0.000 2.615 857 G HA2 -0.078 3.883 3.960 0.001 0.000 0.213 857 G HA3 -0.078 3.883 3.960 0.001 0.000 0.213 857 G C 1.084 175.900 174.900 -0.141 0.000 1.135 857 G CA 0.981 46.019 45.100 -0.104 0.000 0.772 857 G HN 0.413 nan 8.290 nan 0.000 0.542 858 L N -0.994 120.123 121.223 -0.177 0.000 3.500 858 L HA 0.430 4.771 4.340 0.001 0.000 0.320 858 L C 1.454 178.188 176.870 -0.227 0.000 1.205 858 L CA 0.024 54.746 54.840 -0.196 0.000 1.117 858 L CB 0.411 42.361 42.059 -0.181 0.000 1.542 858 L HN 0.094 nan 8.230 nan 0.000 0.622 859 A N 0.804 123.516 122.820 -0.181 0.000 2.565 859 A HA 0.370 4.691 4.320 0.001 0.000 0.237 859 A C 0.242 177.730 177.584 -0.160 0.000 1.053 859 A CA 0.742 52.717 52.037 -0.102 0.000 0.755 859 A CB 0.095 19.183 19.000 0.147 0.000 0.980 859 A HN 0.061 nan 8.150 nan 0.000 0.506 860 K N 0.510 120.794 120.400 -0.192 0.000 2.283 860 K HA 0.772 5.092 4.320 0.001 0.000 0.257 860 K C -1.017 175.499 176.600 -0.140 0.000 1.066 860 K CA -0.657 55.449 56.287 -0.301 0.000 0.891 860 K CB 1.025 33.082 32.500 -0.738 0.000 1.438 860 K HN 0.509 nan 8.250 nan 0.000 0.464 867 K N 2.649 123.073 120.400 0.040 0.000 2.399 867 K HA 0.211 4.532 4.320 0.001 0.000 0.196 867 K C 0.026 176.618 176.600 -0.013 0.000 1.103 867 K CA 1.260 57.560 56.287 0.021 0.000 0.986 867 K CB 0.403 32.927 32.500 0.040 0.000 0.952 867 K HN 0.527 nan 8.250 nan 0.000 0.541 868 E N -0.907 119.273 120.200 -0.034 0.000 2.406 868 E HA 0.232 4.583 4.350 0.001 0.000 0.297 868 E C -1.660 174.781 176.600 -0.265 0.000 0.917 868 E CA -1.021 55.304 56.400 -0.124 0.000 0.795 868 E CB 0.420 30.025 29.700 -0.159 0.000 1.285 868 E HN 0.167 nan 8.360 nan 0.000 0.400 869 Y N 3.365 123.540 120.300 -0.209 0.000 2.442 869 Y HA 0.099 4.650 4.550 0.001 0.000 0.330 869 Y C -0.367 175.394 175.900 -0.232 0.000 1.129 869 Y CA 0.210 58.209 58.100 -0.169 0.000 1.365 869 Y CB 0.564 38.974 38.460 -0.084 0.000 1.233 869 Y HN 0.526 nan 8.280 nan 0.000 0.529 870 H N 6.369 125.064 119.070 -0.625 0.000 2.572 870 H HA 0.444 5.001 4.556 0.001 0.000 0.248 870 H C 0.289 175.160 175.328 -0.761 0.000 1.397 870 H CA -0.211 55.551 56.048 -0.476 0.000 1.319 870 H CB 0.105 29.735 29.762 -0.220 0.000 1.452 870 H HN 0.858 nan 8.280 nan 0.000 0.535 871 A N 2.324 124.738 122.820 -0.676 0.000 2.387 871 A HA 0.096 4.417 4.320 0.001 0.000 0.251 871 A C 0.901 178.413 177.584 -0.120 0.000 1.113 871 A CA 0.055 51.848 52.037 -0.407 0.000 0.794 871 A CB 0.977 19.948 19.000 -0.048 0.000 1.069 871 A HN 0.699 nan 8.150 nan 0.000 0.506 872 E N -0.527 119.655 120.200 -0.029 0.000 2.933 872 E HA 0.385 4.736 4.350 0.001 0.000 0.301 872 E C 1.197 177.807 176.600 0.016 0.000 0.836 872 E CA 0.284 56.681 56.400 -0.005 0.000 1.213 872 E CB 0.091 29.795 29.700 0.007 0.000 2.349 872 E HN 0.747 nan 8.360 nan 0.000 0.558 873 G N -0.665 108.148 108.800 0.022 0.000 3.341 873 G HA2 0.529 4.490 3.960 0.001 0.000 0.177 873 G HA3 0.529 4.490 3.960 0.001 0.000 0.177 873 G C -0.025 174.893 174.900 0.029 0.000 1.236 873 G CA -0.100 45.015 45.100 0.025 0.000 0.888 873 G HN 0.618 nan 8.290 nan 0.000 0.644 874 G N -1.042 107.771 108.800 0.022 0.000 2.758 874 G HA2 -0.094 3.867 3.960 0.001 0.000 0.686 874 G HA3 -0.094 3.867 3.960 0.001 0.000 0.686 874 G C -0.497 174.413 174.900 0.016 0.000 1.389 874 G CA -0.190 44.919 45.100 0.014 0.000 0.845 874 G HN 0.601 nan 8.290 nan 0.000 0.572 875 K N -0.044 120.358 120.400 0.003 0.000 2.349 875 K HA 0.492 4.813 4.320 0.001 0.000 0.288 875 K C 0.235 176.840 176.600 0.008 0.000 1.058 875 K CA -0.426 55.864 56.287 0.006 0.000 0.953 875 K CB 1.334 33.832 32.500 -0.004 0.000 0.997 875 K HN 0.516 nan 8.250 nan 0.000 0.477 876 V N 4.103 124.038 119.914 0.035 0.000 2.735 876 V HA 0.320 4.441 4.120 0.001 0.000 0.310 876 V C -2.179 173.961 176.094 0.076 0.000 1.061 876 V CA -1.989 60.348 62.300 0.061 0.000 0.913 876 V CB 1.634 33.521 31.823 0.106 0.000 1.005 876 V HN 0.740 nan 8.190 nan 0.000 0.428 877 P HA 0.319 nan 4.420 nan 0.000 0.268 877 P C 0.832 178.308 177.300 0.293 0.000 1.541 877 P CA -0.167 63.026 63.100 0.154 0.000 1.093 877 P CB 0.765 32.467 31.700 0.004 0.000 1.551 878 I N 2.651 123.358 120.570 0.228 0.000 2.179 878 I HA -0.196 3.975 4.170 0.001 0.000 0.242 878 I C 1.891 178.095 176.117 0.145 0.000 1.088 878 I CA 1.394 62.772 61.300 0.130 0.000 1.357 878 I CB -0.717 37.308 38.000 0.042 0.000 1.051 878 I HN 0.311 nan 8.210 nan 0.000 0.409 879 K N -0.651 119.890 120.400 0.235 0.000 2.574 879 K HA -0.152 4.169 4.320 0.001 0.000 0.193 879 K C 1.450 178.004 176.600 -0.076 0.000 1.035 879 K CA 0.671 56.976 56.287 0.031 0.000 0.982 879 K CB -0.106 32.336 32.500 -0.097 0.000 0.795 879 K HN 0.546 nan 8.250 nan 0.000 0.491 880 W N 0.442 121.820 121.300 0.131 0.000 2.871 880 W HA 0.241 4.902 4.660 0.001 0.000 0.340 880 W C 0.227 176.851 176.519 0.174 0.000 1.058 880 W CA -0.425 57.040 57.345 0.199 0.000 1.633 880 W CB 0.351 29.916 29.460 0.176 0.000 1.067 880 W HN -0.071 nan 8.180 nan 0.000 0.554 881 M N 0.555 120.252 119.600 0.163 0.000 2.318 881 M HA 0.542 5.022 4.480 0.001 0.000 0.347 881 M C 0.655 176.535 176.300 -0.699 0.000 1.175 881 M CA -0.426 54.804 55.300 -0.116 0.000 1.075 881 M CB 1.132 33.678 32.600 -0.089 0.000 1.614 881 M HN -0.278 nan 8.290 nan 0.000 0.456 882 A N 1.751 124.015 122.820 -0.926 0.000 2.504 882 A HA 0.106 4.426 4.320 0.001 0.000 0.242 882 A C 0.896 177.838 177.584 -1.071 0.000 1.100 882 A CA -0.216 50.928 52.037 -1.488 0.000 0.786 882 A CB 0.113 18.726 19.000 -0.646 0.000 1.050 882 A HN 0.986 nan 8.150 nan 0.000 0.512 883 L N -0.422 120.193 121.223 -1.013 0.000 2.095 883 L HA -0.008 4.333 4.340 0.001 0.000 0.204 883 L C 2.267 178.909 176.870 -0.380 0.000 1.080 883 L CA 2.363 56.875 54.840 -0.546 0.000 0.759 883 L CB -0.757 41.086 42.059 -0.359 0.000 0.914 883 L HN 0.845 nan 8.230 nan 0.000 0.439 884 E N -0.586 119.385 120.200 -0.380 0.000 2.130 884 E HA -0.205 4.146 4.350 0.001 0.000 0.196 884 E C 2.061 178.464 176.600 -0.328 0.000 0.998 884 E CA 1.632 57.810 56.400 -0.371 0.000 0.806 884 E CB -0.686 28.827 29.700 -0.311 0.000 0.738 884 E HN 0.421 nan 8.360 nan 0.000 0.459 885 S N 0.461 115.900 115.700 -0.435 0.000 2.368 885 S HA -0.034 4.437 4.470 0.001 0.000 0.224 885 S C 1.969 176.388 174.600 -0.302 0.000 1.029 885 S CA 0.939 58.802 58.200 -0.562 0.000 0.988 885 S CB -0.235 62.486 63.200 -0.797 0.000 0.838 885 S HN 0.217 nan 8.310 nan 0.000 0.462 886 I N 0.957 121.375 120.570 -0.253 0.000 2.394 886 I HA -0.095 4.076 4.170 0.001 0.000 0.251 886 I C 1.585 177.672 176.117 -0.049 0.000 1.136 886 I CA 1.143 62.359 61.300 -0.140 0.000 1.425 886 I CB -0.244 37.655 38.000 -0.169 0.000 1.079 886 I HN 0.235 nan 8.210 nan 0.000 0.425 887 L N -1.062 120.174 121.223 0.022 0.000 2.575 887 L HA 0.083 4.423 4.340 0.001 0.000 0.228 887 L C 1.294 178.343 176.870 0.299 0.000 1.075 887 L CA 0.349 55.301 54.840 0.188 0.000 0.867 887 L CB -0.031 42.214 42.059 0.309 0.000 1.097 887 L HN 0.234 nan 8.230 nan 0.000 0.485 888 H N -1.068 117.956 119.070 -0.077 0.000 3.398 888 H HA 0.270 4.827 4.556 0.001 0.000 0.260 888 H C 0.060 175.385 175.328 -0.003 0.000 1.189 888 H CA -0.995 55.034 56.048 -0.032 0.000 1.145 888 H CB 0.494 30.243 29.762 -0.021 0.000 1.599 888 H HN -0.069 nan 8.280 nan 0.000 0.615 889 R N 0.433 120.980 120.500 0.078 0.000 3.516 889 R HA -0.160 4.180 4.340 0.001 0.000 0.271 889 R C -0.746 175.620 176.300 0.110 0.000 1.098 889 R CA 0.478 56.643 56.100 0.108 0.000 0.732 889 R CB -2.493 27.912 30.300 0.175 0.000 1.152 889 R HN 0.346 nan 8.270 nan 0.000 0.455 890 I N 0.927 121.449 120.570 -0.080 0.000 2.395 890 I HA 0.172 4.343 4.170 0.001 0.000 0.289 890 I C 0.114 176.065 176.117 -0.277 0.000 1.023 890 I CA -0.275 60.956 61.300 -0.115 0.000 1.350 890 I CB 0.591 38.528 38.000 -0.106 0.000 1.409 890 I HN 0.012 nan 8.210 nan 0.000 0.507 891 Y N 4.053 124.320 120.300 -0.054 0.000 2.332 891 Y HA 0.359 4.910 4.550 0.001 0.000 0.326 891 Y C 0.524 176.414 175.900 -0.018 0.000 0.978 891 Y CA -0.816 57.295 58.100 0.019 0.000 1.205 891 Y CB 1.943 40.476 38.460 0.121 0.000 1.131 891 Y HN 0.565 nan 8.280 nan 0.000 0.462 892 T N -2.699 111.904 114.554 0.081 0.000 2.841 892 T HA 0.274 4.625 4.350 0.001 0.000 0.276 892 T C 0.786 175.526 174.700 0.067 0.000 1.003 892 T CA -0.589 61.513 62.100 0.003 0.000 0.995 892 T CB 1.013 69.877 68.868 -0.005 0.000 1.260 892 T HN 0.643 nan 8.240 nan 0.000 0.581 893 H N 0.130 119.294 119.070 0.157 0.000 2.456 893 H HA 0.002 4.559 4.556 0.001 0.000 0.296 893 H C 2.120 177.551 175.328 0.172 0.000 1.079 893 H CA 1.332 57.510 56.048 0.217 0.000 1.322 893 H CB 0.054 29.942 29.762 0.211 0.000 1.388 893 H HN 0.525 nan 8.280 nan 0.000 0.538 894 Q N 0.467 120.381 119.800 0.190 0.000 2.369 894 Q HA -0.050 4.291 4.340 0.001 0.000 0.206 894 Q C 2.246 178.339 176.000 0.154 0.000 0.963 894 Q CA 1.000 56.866 55.803 0.105 0.000 0.894 894 Q CB -0.121 28.659 28.738 0.069 0.000 0.965 894 Q HN 0.538 nan 8.270 nan 0.000 0.475 895 S N -0.114 115.680 115.700 0.158 0.000 2.470 895 S HA -0.057 4.414 4.470 0.001 0.000 0.225 895 S C 1.258 176.035 174.600 0.294 0.000 1.006 895 S CA 0.586 58.880 58.200 0.157 0.000 0.934 895 S CB 0.133 63.333 63.200 -0.000 0.000 0.778 895 S HN 0.078 nan 8.310 nan 0.000 0.517 896 D N 1.849 122.457 120.400 0.347 0.000 2.123 896 D HA 0.026 4.667 4.640 0.001 0.000 0.200 896 D C 2.086 178.701 176.300 0.524 0.000 0.976 896 D CA 0.688 54.975 54.000 0.478 0.000 0.831 896 D CB -0.495 40.656 40.800 0.586 0.000 0.974 896 D HN 0.248 nan 8.370 nan 0.000 0.469 897 V N 0.988 121.037 119.914 0.224 0.000 2.250 897 V HA -0.253 3.868 4.120 0.001 0.000 0.250 897 V C 2.221 178.491 176.094 0.293 0.000 1.060 897 V CA 1.666 63.922 62.300 -0.074 0.000 1.030 897 V CB -0.541 31.069 31.823 -0.355 0.000 0.643 897 V HN 0.421 nan 8.190 nan 0.000 0.445 898 W N 1.257 122.664 121.300 0.178 0.000 2.321 898 W HA -0.225 4.435 4.660 0.001 0.000 0.306 898 W C 2.534 179.300 176.519 0.412 0.000 1.217 898 W CA 2.360 59.892 57.345 0.312 0.000 1.257 898 W CB -0.632 28.982 29.460 0.256 0.000 1.145 898 W HN 0.401 nan 8.180 nan 0.000 0.509 899 S N -0.527 115.616 115.700 0.740 0.000 2.428 899 S HA -0.212 4.258 4.470 0.001 0.000 0.230 899 S C 1.456 176.399 174.600 0.572 0.000 1.014 899 S CA 1.162 59.766 58.200 0.673 0.000 0.957 899 S CB -1.035 62.498 63.200 0.554 0.000 0.784 899 S HN 0.407 nan 8.310 nan 0.000 0.499 900 Y N 2.886 123.425 120.300 0.398 0.000 2.053 900 Y HA -0.200 4.351 4.550 0.001 0.000 0.277 900 Y C 2.538 178.585 175.900 0.244 0.000 1.159 900 Y CA 1.591 59.877 58.100 0.310 0.000 1.125 900 Y CB -1.045 37.632 38.460 0.361 0.000 0.969 900 Y HN 0.250 nan 8.280 nan 0.000 0.492 901 G N -0.384 108.572 108.800 0.260 0.000 2.513 901 G HA2 -0.318 3.642 3.960 0.001 0.000 0.219 901 G HA3 -0.318 3.642 3.960 0.001 0.000 0.219 901 G C 1.635 176.762 174.900 0.378 0.000 1.160 901 G CA 1.908 47.029 45.100 0.034 0.000 0.767 901 G HN 0.404 nan 8.290 nan 0.000 0.571 902 V N 0.776 121.027 119.914 0.563 0.000 2.343 902 V HA -0.179 3.941 4.120 0.001 0.000 0.247 902 V C 3.110 179.409 176.094 0.341 0.000 1.051 902 V CA 2.326 64.848 62.300 0.370 0.000 1.036 902 V CB -1.140 30.719 31.823 0.060 0.000 0.654 902 V HN 0.396 nan 8.190 nan 0.000 0.451 903 T N 0.447 115.190 114.554 0.315 0.000 2.720 903 T HA -0.179 4.171 4.350 0.001 0.000 0.268 903 T C 1.962 176.710 174.700 0.081 0.000 1.037 903 T CA 1.785 64.018 62.100 0.222 0.000 1.144 903 T CB -0.299 68.630 68.868 0.101 0.000 0.864 903 T HN 0.316 nan 8.240 nan 0.000 0.444 904 V N -0.269 119.606 119.914 -0.065 0.000 2.295 904 V HA -0.159 3.962 4.120 0.001 0.000 0.246 904 V C 1.990 178.135 176.094 0.085 0.000 1.049 904 V CA 1.512 63.741 62.300 -0.118 0.000 1.024 904 V CB -0.771 30.906 31.823 -0.243 0.000 0.648 904 V HN 0.628 nan 8.190 nan 0.000 0.447 905 W N 1.160 122.484 121.300 0.041 0.000 2.342 905 W HA -0.174 4.486 4.660 0.001 0.000 0.297 905 W C 2.412 178.953 176.519 0.037 0.000 1.213 905 W CA 1.997 59.398 57.345 0.093 0.000 1.251 905 W CB 0.003 29.596 29.460 0.220 0.000 1.136 905 W HN 0.281 nan 8.180 nan 0.000 0.526 906 E N 0.075 120.531 120.200 0.426 0.000 2.058 906 E HA -0.273 4.078 4.350 0.001 0.000 0.194 906 E C 2.149 178.758 176.600 0.015 0.000 0.997 906 E CA 1.891 58.452 56.400 0.269 0.000 0.801 906 E CB -0.689 29.214 29.700 0.338 0.000 0.746 906 E HN 0.377 nan 8.360 nan 0.000 0.450 907 L N 0.219 121.439 121.223 -0.005 0.000 2.017 907 L HA -0.174 4.166 4.340 0.001 0.000 0.208 907 L C 2.544 179.229 176.870 -0.307 0.000 1.073 907 L CA 0.727 55.524 54.840 -0.072 0.000 0.745 907 L CB -0.454 41.620 42.059 0.025 0.000 0.894 907 L HN 0.214 nan 8.230 nan 0.000 0.432 908 M N -0.238 119.176 119.600 -0.309 0.000 2.296 908 M HA -0.080 4.401 4.480 0.001 0.000 0.265 908 M C 1.969 177.937 176.300 -0.552 0.000 1.064 908 M CA 1.629 56.677 55.300 -0.420 0.000 1.109 908 M CB -1.445 31.005 32.600 -0.251 0.000 1.396 908 M HN 0.395 nan 8.290 nan 0.000 0.430 909 T N -3.776 110.449 114.554 -0.547 0.000 3.223 909 T HA 0.232 4.583 4.350 0.001 0.000 0.259 909 T C 0.350 175.010 174.700 -0.067 0.000 1.015 909 T CA -0.504 61.356 62.100 -0.400 0.000 0.908 909 T CB -0.917 67.481 68.868 -0.784 0.000 1.054 909 T HN 0.235 nan 8.240 nan 0.000 0.567 910 F N 1.202 121.100 119.950 -0.086 0.000 3.100 910 F HA -0.131 4.397 4.527 0.001 0.000 0.284 910 F C 1.343 177.157 175.800 0.024 0.000 0.875 910 F CA 1.022 59.025 58.000 0.005 0.000 1.039 910 F CB -2.027 36.975 39.000 0.002 0.000 1.111 910 F HN 0.727 nan 8.300 nan 0.000 0.575 911 G N -0.449 108.408 108.800 0.096 0.000 2.226 911 G HA2 -0.065 3.896 3.960 0.001 0.000 0.176 911 G HA3 -0.065 3.896 3.960 0.001 0.000 0.176 911 G C 0.221 175.211 174.900 0.149 0.000 1.042 911 G CA -0.139 45.044 45.100 0.138 0.000 0.732 911 G HN 0.555 nan 8.290 nan 0.000 0.494 912 S N -0.245 115.519 115.700 0.106 0.000 2.626 912 S HA 0.500 4.970 4.470 0.001 0.000 0.257 912 S C 0.642 175.433 174.600 0.318 0.000 1.288 912 S CA -0.071 58.237 58.200 0.180 0.000 0.980 912 S CB 0.642 63.916 63.200 0.124 0.000 0.975 912 S HN 0.420 nan 8.310 nan 0.000 0.577 913 K N 2.405 122.977 120.400 0.288 0.000 2.293 913 K HA 0.336 4.656 4.320 0.001 0.000 0.267 913 K C -2.733 173.922 176.600 0.090 0.000 1.010 913 K CA -1.941 54.476 56.287 0.217 0.000 0.875 913 K CB 1.080 33.684 32.500 0.172 0.000 1.106 913 K HN 0.345 nan 8.250 nan 0.000 0.450 914 P HA -0.050 nan 4.420 nan 0.000 0.267 914 P C -0.845 176.194 177.300 -0.434 0.000 1.205 914 P CA 0.110 62.759 63.100 -0.751 0.000 0.765 914 P CB 0.027 31.081 31.700 -1.077 0.000 0.828 915 Y N -0.753 119.344 120.300 -0.338 0.000 3.305 915 Y HA -0.257 4.294 4.550 0.001 0.000 0.212 915 Y C 0.756 176.598 175.900 -0.095 0.000 1.248 915 Y CA 0.357 58.335 58.100 -0.203 0.000 1.359 915 Y CB -2.811 35.515 38.460 -0.223 0.000 1.407 915 Y HN 0.365 nan 8.280 nan 0.000 0.572 916 D N 0.663 121.092 120.400 0.047 0.000 2.493 916 D HA 0.334 4.975 4.640 0.001 0.000 0.240 916 D C 1.324 177.667 176.300 0.073 0.000 1.142 916 D CA 2.267 56.313 54.000 0.077 0.000 0.872 916 D CB 0.813 41.666 40.800 0.089 0.000 1.173 916 D HN 0.646 nan 8.370 nan 0.000 0.467 917 G N 3.926 112.766 108.800 0.067 0.000 2.659 917 G HA2 -0.241 3.720 3.960 0.001 0.000 0.212 917 G HA3 -0.241 3.720 3.960 0.001 0.000 0.212 917 G C 0.692 175.618 174.900 0.044 0.000 1.226 917 G CA 0.015 45.146 45.100 0.052 0.000 0.739 917 G HN 0.597 nan 8.290 nan 0.000 0.528 918 I N 3.911 124.511 120.570 0.049 0.000 2.683 918 I HA 0.233 4.404 4.170 0.001 0.000 0.286 918 I C -1.958 174.163 176.117 0.008 0.000 1.175 918 I CA -1.166 60.147 61.300 0.020 0.000 1.429 918 I CB 0.618 38.622 38.000 0.007 0.000 1.371 918 I HN 0.077 nan 8.210 nan 0.000 0.569 919 P HA 0.173 nan 4.420 nan 0.000 0.284 919 P C 0.421 177.699 177.300 -0.036 0.000 1.253 919 P CA -0.355 62.741 63.100 -0.007 0.000 0.800 919 P CB 1.299 32.998 31.700 -0.003 0.000 0.961 920 A N 2.815 125.622 122.820 -0.023 0.000 1.954 920 A HA -0.288 4.033 4.320 0.001 0.000 0.222 920 A C 2.104 179.652 177.584 -0.060 0.000 1.199 920 A CA 2.796 54.810 52.037 -0.039 0.000 0.657 920 A CB -1.951 17.050 19.000 0.002 0.000 0.823 920 A HN 0.593 nan 8.150 nan 0.000 0.463 921 S N -0.051 115.625 115.700 -0.040 0.000 2.365 921 S HA -0.260 4.210 4.470 0.001 0.000 0.225 921 S C 1.711 176.275 174.600 -0.060 0.000 1.039 921 S CA 1.853 60.028 58.200 -0.041 0.000 1.033 921 S CB -0.449 62.735 63.200 -0.026 0.000 0.887 921 S HN 0.774 nan 8.310 nan 0.000 0.447 922 E N 0.792 120.950 120.200 -0.070 0.000 2.152 922 E HA 0.009 4.360 4.350 0.001 0.000 0.192 922 E C 1.982 178.509 176.600 -0.122 0.000 0.983 922 E CA 0.526 56.877 56.400 -0.081 0.000 0.818 922 E CB -0.238 29.419 29.700 -0.072 0.000 0.758 922 E HN 0.327 nan 8.360 nan 0.000 0.467 923 I N 1.547 122.011 120.570 -0.178 0.000 2.121 923 I HA -0.403 3.768 4.170 0.001 0.000 0.243 923 I C 2.634 178.626 176.117 -0.208 0.000 1.047 923 I CA 2.078 63.213 61.300 -0.276 0.000 1.308 923 I CB -1.715 36.080 38.000 -0.343 0.000 1.015 923 I HN 0.226 nan 8.210 nan 0.000 0.410 924 S N -0.204 115.404 115.700 -0.153 0.000 2.392 924 S HA -0.231 4.240 4.470 0.001 0.000 0.232 924 S C 2.196 176.742 174.600 -0.090 0.000 1.041 924 S CA 2.099 60.227 58.200 -0.120 0.000 1.026 924 S CB -0.570 62.577 63.200 -0.088 0.000 0.845 924 S HN 0.428 nan 8.310 nan 0.000 0.465 925 S N 0.889 116.540 115.700 -0.081 0.000 2.362 925 S HA 0.194 4.665 4.470 0.001 0.000 0.221 925 S C 1.755 176.323 174.600 -0.053 0.000 1.032 925 S CA 0.834 59.001 58.200 -0.055 0.000 0.973 925 S CB -0.548 62.623 63.200 -0.047 0.000 0.849 925 S HN 0.582 nan 8.310 nan 0.000 0.465 926 I N 1.645 122.167 120.570 -0.081 0.000 2.087 926 I HA -0.258 3.913 4.170 0.001 0.000 0.240 926 I C 1.804 177.891 176.117 -0.050 0.000 1.054 926 I CA 1.422 62.676 61.300 -0.076 0.000 1.311 926 I CB -0.377 37.542 38.000 -0.134 0.000 1.024 926 I HN 0.291 nan 8.210 nan 0.000 0.402 927 L N -0.114 121.069 121.223 -0.068 0.000 2.456 927 L HA -0.167 4.174 4.340 0.001 0.000 0.224 927 L C 2.204 179.095 176.870 0.035 0.000 1.148 927 L CA 0.838 55.685 54.840 0.013 0.000 0.825 927 L CB -0.491 41.592 42.059 0.041 0.000 0.937 927 L HN 0.295 nan 8.230 nan 0.000 0.450 928 E N 0.258 120.458 120.200 0.000 0.000 2.140 928 E HA -0.099 4.251 4.350 0.001 0.000 0.191 928 E C 2.006 178.616 176.600 0.017 0.000 0.973 928 E CA 0.225 56.631 56.400 0.009 0.000 0.829 928 E CB 0.273 29.969 29.700 -0.007 0.000 0.781 928 E HN 0.306 nan 8.360 nan 0.000 0.466 929 K N -0.793 119.613 120.400 0.009 0.000 2.173 929 K HA -0.153 4.168 4.320 0.001 0.000 0.207 929 K C 1.222 177.838 176.600 0.027 0.000 1.046 929 K CA 1.145 57.441 56.287 0.014 0.000 0.929 929 K CB -0.031 32.473 32.500 0.008 0.000 0.720 929 K HN 0.327 nan 8.250 nan 0.000 0.453 930 G N 1.349 110.172 108.800 0.038 0.000 2.205 930 G HA2 -0.232 3.728 3.960 0.001 0.000 0.180 930 G HA3 -0.232 3.728 3.960 0.001 0.000 0.180 930 G C -0.261 174.673 174.900 0.057 0.000 1.004 930 G CA -0.036 45.095 45.100 0.051 0.000 0.670 930 G HN 0.373 nan 8.290 nan 0.000 0.496 931 E N 0.899 121.128 120.200 0.047 0.000 2.360 931 E HA 0.554 4.904 4.350 0.001 0.000 0.269 931 E C 0.733 177.359 176.600 0.044 0.000 1.022 931 E CA -0.244 56.185 56.400 0.049 0.000 0.887 931 E CB 0.490 30.212 29.700 0.037 0.000 0.990 931 E HN 0.203 nan 8.360 nan 0.000 0.426 932 R N 2.625 123.148 120.500 0.037 0.000 3.150 932 R HA 0.520 4.861 4.340 0.001 0.000 0.236 932 R C -0.563 175.655 176.300 -0.137 0.000 1.469 932 R CA -0.991 55.061 56.100 -0.079 0.000 1.045 932 R CB -0.038 30.279 30.300 0.029 0.000 1.481 932 R HN 0.536 nan 8.270 nan 0.000 0.506 933 L N 2.972 123.932 121.223 -0.438 0.000 2.421 933 L HA 0.405 4.746 4.340 0.001 0.000 0.263 933 L C -1.661 175.267 176.870 0.097 0.000 1.122 933 L CA -1.586 52.949 54.840 -0.509 0.000 0.804 933 L CB 0.653 41.885 42.059 -1.378 0.000 1.150 933 L HN 0.365 nan 8.230 nan 0.000 0.457 934 P HA -0.026 nan 4.420 nan 0.000 0.273 934 P C -1.337 176.141 177.300 0.297 0.000 1.250 934 P CA -0.561 62.690 63.100 0.252 0.000 0.793 934 P CB 0.514 32.331 31.700 0.194 0.000 1.011 935 Q N 1.058 120.726 119.800 -0.219 0.000 2.307 935 Q HA 0.236 4.576 4.340 0.001 0.000 0.259 935 Q C -2.066 173.793 176.000 -0.234 0.000 0.998 935 Q CA -1.893 53.490 55.803 -0.700 0.000 0.923 935 Q CB -0.011 28.060 28.738 -1.112 0.000 1.196 935 Q HN 0.234 nan 8.270 nan 0.000 0.416 936 P HA -0.021 nan 4.420 nan 0.000 0.262 936 P C -2.215 175.007 177.300 -0.131 0.000 1.182 936 P CA -0.839 62.135 63.100 -0.210 0.000 0.761 936 P CB 0.367 31.887 31.700 -0.299 0.000 0.795 937 P HA -0.237 nan 4.420 nan 0.000 0.219 937 P C 1.315 178.600 177.300 -0.025 0.000 1.161 937 P CA 1.593 64.666 63.100 -0.045 0.000 0.909 937 P CB -0.497 31.193 31.700 -0.016 0.000 0.793 938 I N -4.832 115.738 120.570 0.001 0.000 3.334 938 I HA 0.005 4.176 4.170 0.001 0.000 0.282 938 I C 0.119 176.241 176.117 0.009 0.000 1.313 938 I CA 0.450 61.766 61.300 0.026 0.000 1.396 938 I CB -0.902 37.151 38.000 0.087 0.000 1.054 938 I HN -0.177 nan 8.210 nan 0.000 0.495 939 C N 3.284 122.576 119.300 -0.013 0.000 2.265 939 C HA 0.391 4.852 4.460 0.001 0.000 0.332 939 C C 1.287 176.293 174.990 0.028 0.000 1.248 939 C CA -0.482 58.547 59.018 0.017 0.000 1.727 939 C CB 0.005 27.760 27.740 0.024 0.000 2.348 939 C HN 0.583 nan 8.230 nan 0.000 0.519 940 T N 1.528 116.117 114.554 0.058 0.000 2.906 940 T HA 0.057 4.408 4.350 0.001 0.000 0.320 940 T C 1.457 176.213 174.700 0.092 0.000 1.088 940 T CA -0.327 61.811 62.100 0.063 0.000 1.120 940 T CB 0.543 69.464 68.868 0.090 0.000 1.000 940 T HN 0.646 nan 8.240 nan 0.000 0.550 941 I N 0.917 121.536 120.570 0.082 0.000 2.113 941 I HA -0.306 3.865 4.170 0.001 0.000 0.242 941 I C 1.823 178.006 176.117 0.111 0.000 1.064 941 I CA 2.309 63.681 61.300 0.120 0.000 1.320 941 I CB -0.481 37.571 38.000 0.087 0.000 1.028 941 I HN 0.773 nan 8.210 nan 0.000 0.406 942 D N 0.279 120.729 120.400 0.083 0.000 2.192 942 D HA -0.260 4.380 4.640 0.001 0.000 0.189 942 D C 2.137 178.412 176.300 -0.042 0.000 1.007 942 D CA 2.159 56.182 54.000 0.037 0.000 0.859 942 D CB -0.553 40.328 40.800 0.135 0.000 0.936 942 D HN 0.293 nan 8.370 nan 0.000 0.447 943 V N -0.353 119.565 119.914 0.006 0.000 2.270 943 V HA -0.272 3.849 4.120 0.001 0.000 0.245 943 V C 2.017 178.117 176.094 0.009 0.000 1.043 943 V CA 1.722 63.995 62.300 -0.044 0.000 1.014 943 V CB -0.751 31.112 31.823 0.067 0.000 0.645 943 V HN 0.297 nan 8.190 nan 0.000 0.447 944 Y N -0.106 120.170 120.300 -0.041 0.000 2.207 944 Y HA -0.363 4.188 4.550 0.001 0.000 0.287 944 Y C 2.554 178.394 175.900 -0.100 0.000 1.156 944 Y CA 2.267 60.343 58.100 -0.040 0.000 1.182 944 Y CB -0.101 38.366 38.460 0.012 0.000 0.979 944 Y HN 0.274 nan 8.280 nan 0.000 0.521 945 M N 0.256 119.783 119.600 -0.121 0.000 2.149 945 M HA -0.220 4.260 4.480 0.001 0.000 0.261 945 M C 1.743 177.867 176.300 -0.295 0.000 1.064 945 M CA 1.747 56.916 55.300 -0.219 0.000 1.102 945 M CB -0.515 32.024 32.600 -0.102 0.000 1.369 945 M HN 0.400 nan 8.290 nan 0.000 0.408 946 I N -1.102 119.308 120.570 -0.267 0.000 2.286 946 I HA -0.291 3.880 4.170 0.001 0.000 0.245 946 I C 2.298 178.205 176.117 -0.351 0.000 1.104 946 I CA 1.152 62.286 61.300 -0.277 0.000 1.397 946 I CB -0.321 37.496 38.000 -0.303 0.000 1.072 946 I HN 0.351 nan 8.210 nan 0.000 0.417 947 M N -0.113 119.233 119.600 -0.423 0.000 2.106 947 M HA -0.237 4.244 4.480 0.001 0.000 0.259 947 M C 2.311 177.812 176.300 -1.331 0.000 1.068 947 M CA 1.714 56.526 55.300 -0.814 0.000 1.100 947 M CB -0.289 31.908 32.600 -0.671 0.000 1.351 947 M HN 0.095 nan 8.290 nan 0.000 0.404 948 V N 0.172 119.509 119.914 -0.962 0.000 2.427 948 V HA -0.253 3.867 4.120 0.001 0.000 0.248 948 V C 2.193 177.986 176.094 -0.501 0.000 1.051 948 V CA 1.589 63.469 62.300 -0.701 0.000 1.048 948 V CB -0.631 30.886 31.823 -0.510 0.000 0.666 948 V HN 0.428 nan 8.190 nan 0.000 0.456 949 K N -0.615 119.529 120.400 -0.428 0.000 2.074 949 K HA -0.246 4.075 4.320 0.001 0.000 0.209 949 K C 2.189 178.602 176.600 -0.311 0.000 1.048 949 K CA 1.908 58.022 56.287 -0.289 0.000 0.926 949 K CB -0.636 31.726 32.500 -0.230 0.000 0.713 949 K HN 0.462 nan 8.250 nan 0.000 0.444 950 C N -0.226 118.787 119.300 -0.480 0.000 2.410 950 C HA -0.107 4.354 4.460 0.001 0.000 0.281 950 C C 1.272 176.014 174.990 -0.413 0.000 1.318 950 C CA 0.170 58.928 59.018 -0.433 0.000 1.776 950 C CB -0.806 26.616 27.740 -0.529 0.000 1.942 950 C HN 0.529 nan 8.230 nan 0.000 0.508 951 W N 0.022 120.968 121.300 -0.590 0.000 2.637 951 W HA 0.511 5.172 4.660 0.001 0.000 0.420 951 W C 0.076 176.252 176.519 -0.571 0.000 0.766 951 W CA -1.048 55.579 57.345 -1.196 0.000 2.499 951 W CB -1.228 27.450 29.460 -1.303 0.000 1.395 951 W HN 0.271 nan 8.180 nan 0.000 0.802 952 M N 0.264 119.874 119.600 0.017 0.000 2.314 952 M HA 0.218 4.699 4.480 0.001 0.000 0.342 952 M C 1.651 178.123 176.300 0.286 0.000 1.171 952 M CA -0.212 55.164 55.300 0.128 0.000 1.098 952 M CB 1.949 34.574 32.600 0.043 0.000 1.559 952 M HN -0.152 nan 8.290 nan 0.000 0.459 953 I N 0.113 120.813 120.570 0.217 0.000 2.202 953 I HA -0.158 4.013 4.170 0.001 0.000 0.242 953 I C 0.829 177.008 176.117 0.105 0.000 1.091 953 I CA 1.050 62.458 61.300 0.180 0.000 1.368 953 I CB -0.494 37.571 38.000 0.109 0.000 1.058 953 I HN 0.709 nan 8.210 nan 0.000 0.410 954 D N 1.924 122.367 120.400 0.072 0.000 2.357 954 D HA 0.150 4.790 4.640 0.001 0.000 0.265 954 D C 1.122 177.455 176.300 0.056 0.000 1.334 954 D CA 0.305 54.331 54.000 0.043 0.000 0.984 954 D CB 1.161 41.977 40.800 0.027 0.000 1.077 954 D HN 0.226 nan 8.370 nan 0.000 0.514 955 A N 4.055 126.906 122.820 0.053 0.000 1.986 955 A HA -0.220 4.101 4.320 0.001 0.000 0.220 955 A C 1.755 179.363 177.584 0.040 0.000 1.171 955 A CA 1.389 53.465 52.037 0.066 0.000 0.640 955 A CB -0.231 18.795 19.000 0.042 0.000 0.811 955 A HN 0.557 nan 8.150 nan 0.000 0.451 956 D N -0.821 119.593 120.400 0.023 0.000 2.348 956 D HA 0.017 4.658 4.640 0.001 0.000 0.216 956 D C 1.836 178.137 176.300 0.002 0.000 0.970 956 D CA 0.904 54.911 54.000 0.012 0.000 0.889 956 D CB 0.010 40.816 40.800 0.011 0.000 0.912 956 D HN 0.342 nan 8.370 nan 0.000 0.524 957 S N -0.422 115.281 115.700 0.006 0.000 2.496 957 S HA 0.104 4.574 4.470 0.001 0.000 0.224 957 S C 0.823 175.407 174.600 -0.027 0.000 0.996 957 S CA -0.017 58.178 58.200 -0.008 0.000 0.927 957 S CB 0.411 63.612 63.200 0.000 0.000 0.774 957 S HN 0.198 nan 8.310 nan 0.000 0.524 958 R N 1.671 122.158 120.500 -0.022 0.000 2.637 958 R HA 0.294 4.635 4.340 0.001 0.000 0.269 958 R C -2.703 173.541 176.300 -0.093 0.000 1.089 958 R CA -1.549 54.517 56.100 -0.056 0.000 1.177 958 R CB -0.318 29.970 30.300 -0.020 0.000 1.091 958 R HN 0.071 nan 8.270 nan 0.000 0.540 959 P HA 0.142 nan 4.420 nan 0.000 0.276 959 P C -1.073 176.103 177.300 -0.206 0.000 1.244 959 P CA -0.494 62.520 63.100 -0.144 0.000 0.801 959 P CB 0.636 32.252 31.700 -0.140 0.000 1.006 960 K N 0.955 121.260 120.400 -0.159 0.000 2.218 960 K HA 0.256 4.576 4.320 0.001 0.000 0.276 960 K C 0.726 177.219 176.600 -0.180 0.000 1.022 960 K CA -0.055 56.131 56.287 -0.168 0.000 0.946 960 K CB -0.309 32.155 32.500 -0.061 0.000 1.000 960 K HN 0.271 nan 8.250 nan 0.000 0.468 961 F N 1.598 121.485 119.950 -0.105 0.000 2.192 961 F HA -0.245 4.283 4.527 0.001 0.000 0.301 961 F C 2.015 177.745 175.800 -0.116 0.000 1.079 961 F CA 1.617 59.514 58.000 -0.171 0.000 1.303 961 F CB -0.326 38.572 39.000 -0.170 0.000 1.024 961 F HN 0.574 nan 8.300 nan 0.000 0.494 962 R N 0.205 120.763 120.500 0.096 0.000 2.189 962 R HA -0.083 4.258 4.340 0.001 0.000 0.218 962 R C 1.646 177.958 176.300 0.021 0.000 1.074 962 R CA 1.553 57.683 56.100 0.051 0.000 0.991 962 R CB -0.679 29.642 30.300 0.034 0.000 0.883 962 R HN 0.277 nan 8.270 nan 0.000 0.457 963 E N 1.111 121.309 120.200 -0.003 0.000 2.086 963 E HA 0.009 4.360 4.350 0.001 0.000 0.190 963 E C 1.962 178.559 176.600 -0.005 0.000 0.975 963 E CA 0.701 57.088 56.400 -0.022 0.000 0.813 963 E CB 0.033 29.702 29.700 -0.050 0.000 0.768 963 E HN 0.255 nan 8.360 nan 0.000 0.457 964 L N 0.828 122.056 121.223 0.008 0.000 2.042 964 L HA -0.225 4.115 4.340 0.001 0.000 0.210 964 L C 2.343 179.335 176.870 0.204 0.000 1.076 964 L CA 1.044 55.955 54.840 0.118 0.000 0.749 964 L CB -0.476 41.598 42.059 0.025 0.000 0.893 964 L HN 0.185 nan 8.230 nan 0.000 0.432 965 I N -0.032 120.603 120.570 0.108 0.000 2.091 965 I HA -0.368 3.803 4.170 0.001 0.000 0.239 965 I C 2.468 178.631 176.117 0.077 0.000 1.061 965 I CA 1.763 63.117 61.300 0.090 0.000 1.317 965 I CB -0.406 37.619 38.000 0.041 0.000 1.031 965 I HN 0.151 nan 8.210 nan 0.000 0.401 966 I N 0.381 120.971 120.570 0.034 0.000 2.087 966 I HA -0.322 3.848 4.170 0.001 0.000 0.240 966 I C 2.699 178.800 176.117 -0.027 0.000 1.054 966 I CA 1.485 62.786 61.300 0.001 0.000 1.311 966 I CB -0.637 37.354 38.000 -0.016 0.000 1.024 966 I HN 0.284 nan 8.210 nan 0.000 0.402 967 E N 0.728 120.893 120.200 -0.059 0.000 2.038 967 E HA -0.211 4.140 4.350 0.001 0.000 0.195 967 E C 2.159 178.616 176.600 -0.238 0.000 1.000 967 E CA 1.662 57.951 56.400 -0.186 0.000 0.803 967 E CB -0.599 28.940 29.700 -0.268 0.000 0.750 967 E HN 0.450 nan 8.360 nan 0.000 0.448 968 F N 1.207 121.107 119.950 -0.083 0.000 2.234 968 F HA -0.157 4.371 4.527 0.001 0.000 0.299 968 F C 2.790 178.537 175.800 -0.088 0.000 1.087 968 F CA 1.327 59.278 58.000 -0.082 0.000 1.340 968 F CB -0.476 38.521 39.000 -0.005 0.000 1.031 968 F HN 0.006 nan 8.300 nan 0.000 0.500 969 S N 0.082 115.840 115.700 0.097 0.000 2.402 969 S HA -0.170 4.300 4.470 0.001 0.000 0.229 969 S C 2.026 176.620 174.600 -0.011 0.000 1.021 969 S CA 1.057 59.279 58.200 0.038 0.000 0.974 969 S CB -0.242 62.974 63.200 0.027 0.000 0.800 969 S HN 0.351 nan 8.310 nan 0.000 0.484 970 K N 0.545 120.909 120.400 -0.060 0.000 1.985 970 K HA -0.049 4.272 4.320 0.001 0.000 0.210 970 K C 2.368 178.902 176.600 -0.109 0.000 1.047 970 K CA 1.862 58.098 56.287 -0.084 0.000 0.932 970 K CB -0.418 32.005 32.500 -0.128 0.000 0.716 970 K HN 0.425 nan 8.250 nan 0.000 0.439 971 M N 0.568 119.991 119.600 -0.295 0.000 2.144 971 M HA -0.194 4.286 4.480 0.001 0.000 0.260 971 M C 2.236 178.548 176.300 0.020 0.000 1.067 971 M CA 1.654 56.706 55.300 -0.413 0.000 1.095 971 M CB -0.420 31.799 32.600 -0.635 0.000 1.365 971 M HN 0.218 nan 8.290 nan 0.000 0.406 972 A N -0.073 122.760 122.820 0.022 0.000 2.216 972 A HA -0.075 4.246 4.320 0.001 0.000 0.214 972 A C 1.941 179.558 177.584 0.054 0.000 1.160 972 A CA 0.981 53.050 52.037 0.054 0.000 0.725 972 A CB -0.536 18.486 19.000 0.037 0.000 0.784 972 A HN 0.478 nan 8.150 nan 0.000 0.472 973 R N -1.018 119.519 120.500 0.062 0.000 2.280 973 R HA 0.064 4.404 4.340 0.001 0.000 0.195 973 R C -0.289 176.059 176.300 0.081 0.000 0.935 973 R CA 0.683 56.818 56.100 0.058 0.000 1.033 973 R CB 0.287 30.616 30.300 0.048 0.000 0.964 973 R HN 0.294 nan 8.270 nan 0.000 0.489 974 D N -0.590 119.895 120.400 0.142 0.000 2.968 974 D HA 0.172 4.813 4.640 0.001 0.000 0.301 974 D C -2.169 174.224 176.300 0.154 0.000 1.226 974 D CA -2.079 51.994 54.000 0.121 0.000 0.746 974 D CB 1.024 41.890 40.800 0.111 0.000 1.278 974 D HN -0.215 nan 8.370 nan 0.000 0.544 975 P HA -0.153 nan 4.420 nan 0.000 0.217 975 P C 1.019 178.368 177.300 0.082 0.000 1.148 975 P CA 1.300 64.475 63.100 0.125 0.000 0.834 975 P CB 0.293 32.027 31.700 0.056 0.000 0.783 976 Q N -1.846 117.957 119.800 0.004 0.000 2.392 976 Q HA 0.077 4.417 4.340 0.001 0.000 0.203 976 Q C 2.139 178.070 176.000 -0.115 0.000 0.917 976 Q CA 0.064 55.845 55.803 -0.037 0.000 0.939 976 Q CB -0.019 28.697 28.738 -0.037 0.000 1.063 976 Q HN 0.254 nan 8.270 nan 0.000 0.516 977 R N -0.095 120.262 120.500 -0.238 0.000 2.119 977 R HA -0.079 4.262 4.340 0.001 0.000 0.222 977 R C 0.838 176.763 176.300 -0.624 0.000 1.088 977 R CA 1.204 56.992 56.100 -0.521 0.000 0.984 977 R CB 0.262 30.036 30.300 -0.877 0.000 0.884 977 R HN 0.274 nan 8.270 nan 0.000 0.447 978 Y N -0.972 119.319 120.300 -0.015 0.000 2.481 978 Y HA 0.289 4.840 4.550 0.001 0.000 0.258 978 Y C 0.054 175.952 175.900 -0.004 0.000 1.103 978 Y CA -0.238 57.853 58.100 -0.016 0.000 1.287 978 Y CB 0.892 39.338 38.460 -0.024 0.000 1.108 978 Y HN -0.134 nan 8.280 nan 0.000 0.529 979 L N 0.953 122.236 121.223 0.100 0.000 2.441 979 L HA 0.466 4.806 4.340 0.001 0.000 0.270 979 L C -1.298 175.588 176.870 0.026 0.000 0.973 979 L CA -0.868 54.010 54.840 0.063 0.000 0.842 979 L CB 2.366 44.465 42.059 0.068 0.000 1.239 979 L HN -0.318 nan 8.230 nan 0.000 0.406 980 V N 5.107 125.032 119.914 0.019 0.000 2.334 980 V HA 0.443 4.563 4.120 0.001 0.000 0.267 980 V C 0.023 176.131 176.094 0.023 0.000 1.040 980 V CA -0.084 62.219 62.300 0.006 0.000 0.866 980 V CB 1.079 32.897 31.823 -0.008 0.000 1.019 980 V HN 0.496 nan 8.190 nan 0.000 0.468 981 I N 3.888 124.473 120.570 0.024 0.000 2.447 981 I HA 0.336 4.507 4.170 0.001 0.000 0.287 981 I C 0.170 176.289 176.117 0.004 0.000 1.023 981 I CA -0.493 60.829 61.300 0.037 0.000 1.083 981 I CB 2.021 40.068 38.000 0.077 0.000 1.245 981 I HN 0.590 nan 8.210 nan 0.000 0.434 982 Q N 5.291 125.085 119.800 -0.010 0.000 2.239 982 Q HA 0.174 4.514 4.340 0.001 0.000 0.286 982 Q C 1.031 177.012 176.000 -0.031 0.000 1.102 982 Q CA 1.385 57.173 55.803 -0.025 0.000 0.936 982 Q CB 0.307 29.024 28.738 -0.034 0.000 1.127 982 Q HN 1.029 nan 8.270 nan 0.000 0.380 983 G N 3.885 112.668 108.800 -0.030 0.000 2.195 983 G HA2 -0.268 3.693 3.960 0.001 0.000 0.224 983 G HA3 -0.268 3.693 3.960 0.001 0.000 0.224 983 G C 0.602 175.482 174.900 -0.034 0.000 0.990 983 G CA 0.185 45.265 45.100 -0.034 0.000 0.639 983 G HN 0.764 nan 8.290 nan 0.000 0.514 984 D N 1.623 122.005 120.400 -0.029 0.000 2.269 984 D HA -0.201 4.439 4.640 0.001 0.000 0.191 984 D C 2.484 178.757 176.300 -0.045 0.000 1.007 984 D CA 1.957 55.936 54.000 -0.035 0.000 0.855 984 D CB -0.149 40.637 40.800 -0.024 0.000 0.979 984 D HN 0.635 nan 8.370 nan 0.000 0.452 985 E N -0.093 120.086 120.200 -0.035 0.000 2.233 985 E HA -0.225 4.126 4.350 0.001 0.000 0.199 985 E C 1.626 178.205 176.600 -0.034 0.000 1.004 985 E CA 1.807 58.188 56.400 -0.032 0.000 0.819 985 E CB -0.920 28.766 29.700 -0.024 0.000 0.738 985 E HN 0.376 nan 8.360 nan 0.000 0.478 986 R N 0.919 121.398 120.500 -0.035 0.000 2.893 986 R HA 0.529 4.869 4.340 0.001 0.000 0.317 986 R C 0.554 176.830 176.300 -0.041 0.000 1.239 986 R CA 0.029 56.109 56.100 -0.032 0.000 1.128 986 R CB -0.624 29.661 30.300 -0.026 0.000 1.377 986 R HN 0.156 nan 8.270 nan 0.000 0.583 987 M N 0.516 120.080 119.600 -0.059 0.000 2.326 987 M HA 0.624 5.105 4.480 0.001 0.000 0.306 987 M C -0.395 175.838 176.300 -0.111 0.000 1.054 987 M CA -0.600 54.651 55.300 -0.081 0.000 0.922 987 M CB 2.382 34.920 32.600 -0.103 0.000 1.632 987 M HN 0.662 nan 8.290 nan 0.000 0.436 988 H N 1.908 120.921 119.070 -0.095 0.000 2.977 988 H HA 0.943 5.500 4.556 0.001 0.000 0.350 988 H C -2.003 173.281 175.328 -0.074 0.000 1.238 988 H CA -0.809 55.179 56.048 -0.100 0.000 1.124 988 H CB 1.800 31.545 29.762 -0.028 0.000 1.866 988 H HN 0.767 nan 8.280 nan 0.000 0.550 1003 D N 1.868 122.266 120.400 -0.004 0.000 2.739 1003 D HA 0.411 5.052 4.640 0.001 0.000 0.335 1003 D C -1.181 175.121 176.300 0.003 0.000 1.216 1003 D CA -0.033 53.968 54.000 0.001 0.000 0.808 1003 D CB 0.593 41.392 40.800 -0.002 0.000 1.121 1003 D HN 0.266 nan 8.370 nan 0.000 0.499 1004 E N -0.258 119.945 120.200 0.005 0.000 2.321 1004 E HA 0.319 4.670 4.350 0.001 0.000 0.278 1004 E C 0.685 177.288 176.600 0.005 0.000 0.902 1004 E CA -0.451 55.952 56.400 0.005 0.000 0.758 1004 E CB 1.773 31.476 29.700 0.005 0.000 1.213 1004 E HN 0.315 nan 8.360 nan 0.000 0.426 1005 E N 1.758 121.961 120.200 0.005 0.000 2.333 1005 E HA -0.157 4.194 4.350 0.001 0.000 0.198 1005 E C 0.686 177.288 176.600 0.002 0.000 1.007 1005 E CA 1.276 57.678 56.400 0.004 0.000 0.845 1005 E CB -0.220 29.482 29.700 0.004 0.000 0.766 1005 E HN 0.260 nan 8.360 nan 0.000 0.507 1006 D N -0.536 119.865 120.400 0.002 0.000 2.328 1006 D HA 0.059 4.699 4.640 0.001 0.000 0.221 1006 D C 0.601 176.899 176.300 -0.003 0.000 1.072 1006 D CA -0.011 53.988 54.000 -0.001 0.000 0.850 1006 D CB 0.410 41.210 40.800 -0.001 0.000 0.922 1006 D HN 0.241 nan 8.370 nan 0.000 0.516 1007 M N 0.529 120.128 119.600 -0.001 0.000 2.752 1007 M HA 0.050 4.531 4.480 0.001 0.000 0.216 1007 M C 0.818 177.116 176.300 -0.003 0.000 1.261 1007 M CA 0.065 55.364 55.300 -0.001 0.000 1.020 1007 M CB -0.263 32.339 32.600 0.003 0.000 1.686 1007 M HN -0.181 nan 8.290 nan 0.000 0.447 1008 D N 1.034 121.430 120.400 -0.006 0.000 2.123 1008 D HA -0.092 4.549 4.640 0.001 0.000 0.200 1008 D C 0.770 177.063 176.300 -0.011 0.000 0.976 1008 D CA 1.215 55.211 54.000 -0.006 0.000 0.831 1008 D CB 0.449 41.245 40.800 -0.008 0.000 0.974 1008 D HN 0.235 nan 8.370 nan 0.000 0.469 1009 D N -0.277 120.111 120.400 -0.019 0.000 2.368 1009 D HA 0.068 4.709 4.640 0.001 0.000 0.218 1009 D C -0.277 176.002 176.300 -0.035 0.000 1.112 1009 D CA -0.068 53.915 54.000 -0.028 0.000 0.834 1009 D CB 0.645 41.420 40.800 -0.041 0.000 0.953 1009 D HN -0.003 nan 8.370 nan 0.000 0.505 1010 V N 1.166 121.066 119.914 -0.023 0.000 2.673 1010 V HA 0.054 4.175 4.120 0.001 0.000 0.303 1010 V C 0.530 176.618 176.094 -0.010 0.000 1.046 1010 V CA 0.153 62.441 62.300 -0.020 0.000 1.126 1010 V CB 1.405 33.224 31.823 -0.006 0.000 0.934 1010 V HN -0.134 nan 8.190 nan 0.000 0.487 1011 V N 3.576 123.483 119.914 -0.011 0.000 2.668 1011 V HA 0.262 4.383 4.120 0.001 0.000 0.304 1011 V C -0.401 175.709 176.094 0.026 0.000 1.071 1011 V CA -0.926 61.383 62.300 0.014 0.000 0.894 1011 V CB 1.983 33.817 31.823 0.018 0.000 1.008 1011 V HN 0.950 nan 8.190 nan 0.000 0.425 1012 D N 3.111 123.535 120.400 0.039 0.000 2.443 1012 D HA 0.377 5.018 4.640 0.001 0.000 0.239 1012 D C 1.368 177.715 176.300 0.079 0.000 1.136 1012 D CA 0.757 54.782 54.000 0.043 0.000 0.879 1012 D CB 1.810 42.627 40.800 0.028 0.000 1.195 1012 D HN 0.744 nan 8.370 nan 0.000 0.443 1013 A N 3.686 126.557 122.820 0.085 0.000 1.985 1013 A HA -0.293 4.028 4.320 0.001 0.000 0.223 1013 A C 1.749 179.405 177.584 0.120 0.000 1.189 1013 A CA 1.998 54.119 52.037 0.139 0.000 0.658 1013 A CB -0.516 18.539 19.000 0.091 0.000 0.820 1013 A HN 0.753 nan 8.150 nan 0.000 0.464 1014 D N -0.871 119.558 120.400 0.049 0.000 2.350 1014 D HA -0.023 4.618 4.640 0.001 0.000 0.216 1014 D C 1.111 177.434 176.300 0.037 0.000 0.968 1014 D CA 1.093 55.105 54.000 0.020 0.000 0.894 1014 D CB -0.096 40.697 40.800 -0.012 0.000 0.909 1014 D HN 0.598 nan 8.370 nan 0.000 0.520 1015 E N -1.017 119.226 120.200 0.072 0.000 2.501 1015 E HA 0.050 4.400 4.350 0.001 0.000 0.201 1015 E C -0.363 176.307 176.600 0.117 0.000 1.016 1015 E CA -0.237 56.205 56.400 0.070 0.000 0.920 1015 E CB 0.181 29.919 29.700 0.063 0.000 1.023 1015 E HN 0.252 nan 8.360 nan 0.000 0.474 1016 Y N 1.004 121.313 120.300 0.016 0.000 2.931 1016 Y HA 0.357 4.908 4.550 0.001 0.000 0.330 1016 Y C -0.913 175.007 175.900 0.034 0.000 1.115 1016 Y CA -0.975 57.140 58.100 0.025 0.000 1.283 1016 Y CB -0.006 38.485 38.460 0.051 0.000 1.215 1016 Y HN -0.135 nan 8.280 nan 0.000 0.534 1017 L N 5.820 126.845 121.223 -0.329 0.000 2.399 1017 L HA 0.497 4.837 4.340 0.001 0.000 0.266 1017 L C -0.355 176.245 176.870 -0.451 0.000 1.114 1017 L CA -0.473 54.185 54.840 -0.303 0.000 0.804 1017 L CB 1.223 43.188 42.059 -0.157 0.000 1.146 1017 L HN 0.542 nan 8.230 nan 0.000 0.451 1018 I N -1.285 119.112 120.570 -0.289 0.000 2.769 1018 I HA 0.701 4.872 4.170 0.001 0.000 0.298 1018 I C -2.187 173.863 176.117 -0.112 0.000 1.128 1018 I CA -1.852 59.321 61.300 -0.212 0.000 1.031 1018 I CB 0.483 38.388 38.000 -0.159 0.000 1.235 1018 I HN 0.373 nan 8.210 nan 0.000 0.423 1019 P HA 0.000 nan 4.420 nan 0.000 0.216 1019 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 1019 P CB 0.000 31.678 31.700 -0.037 0.000 0.726