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 2qep_1_A DATA FIRST_RESID 724 DATA SEQUENCE DISTGHMILS YMEDHLKNKN RLEKEWEALC AYQAEPNSSF VAQREENVPK DATA SEQUENCE NRSLAVLTYD HSRVLLKAEN SHSHSDYINA SPIMDHDPRN PAYIATQGPL DATA SEQUENCE PATVADFWQM VWESGCVVIV MLTPLAENGV RQCYHYWPDE GSNLYHIYEV DATA SEQUENCE NLVSEHIWCE DFLVRSFYLK NLQTNETRTV TQFHFLSWYD RGVPSSSRSL DATA SEQUENCE LDFRRKVNKC YRGRSCPIIV HCSDGAGRSG TYVLIDMVLN KMAKGXKEID DATA SEQUENCE IAATLEHLRD QRPGMVQTKE QFEFALTAVA EEVNAILAH 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 724 D HA 0.000 nan 4.640 nan 0.000 0.175 724 D C 0.000 176.281 176.300 -0.031 0.000 2.045 724 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 724 D CB 0.000 40.785 40.800 -0.026 0.000 0.688 725 I N 0.942 121.494 120.570 -0.029 0.000 2.151 725 I HA -0.202 3.970 4.170 0.004 0.000 0.243 725 I C 2.649 178.762 176.117 -0.006 0.000 1.080 725 I CA 1.977 63.248 61.300 -0.048 0.000 1.339 725 I CB -1.393 36.591 38.000 -0.026 0.000 1.039 725 I HN 0.455 nan 8.210 nan 0.000 0.409 726 S N -0.074 115.653 115.700 0.044 0.000 2.393 726 S HA -0.362 4.111 4.470 0.004 0.000 0.235 726 S C 2.110 176.743 174.600 0.054 0.000 1.061 726 S CA 2.829 61.072 58.200 0.071 0.000 1.129 726 S CB -0.718 62.505 63.200 0.039 0.000 1.011 726 S HN 0.724 nan 8.310 nan 0.000 0.436 727 T N 0.747 115.308 114.554 0.011 0.000 2.962 727 T HA 0.052 4.404 4.350 0.004 0.000 0.270 727 T C 1.757 176.446 174.700 -0.019 0.000 1.088 727 T CA 1.076 63.173 62.100 -0.005 0.000 1.127 727 T CB -0.818 68.033 68.868 -0.027 0.000 0.883 727 T HN 0.582 nan 8.240 nan 0.000 0.493 728 G N 0.846 109.616 108.800 -0.050 0.000 2.433 728 G HA2 -0.222 3.740 3.960 0.004 0.000 0.216 728 G HA3 -0.222 3.740 3.960 0.004 0.000 0.216 728 G C 1.178 176.032 174.900 -0.077 0.000 1.186 728 G CA 0.616 45.654 45.100 -0.103 0.000 0.779 728 G HN 0.549 nan 8.290 nan 0.000 0.543 729 H N -1.140 117.927 119.070 -0.005 0.000 2.456 729 H HA 0.023 4.579 4.556 -0.001 0.000 0.296 729 H C 2.460 177.797 175.328 0.016 0.000 1.079 729 H CA 1.367 57.417 56.048 0.004 0.000 1.322 729 H CB 0.044 29.807 29.762 0.002 0.000 1.388 729 H HN 0.295 nan 8.280 nan 0.000 0.538 730 M N -0.149 119.525 119.600 0.122 0.000 2.175 730 M HA -0.070 4.412 4.480 0.004 0.000 0.264 730 M C 1.780 178.134 176.300 0.090 0.000 1.063 730 M CA 1.323 56.676 55.300 0.088 0.000 1.119 730 M CB -0.015 32.614 32.600 0.048 0.000 1.377 730 M HN 0.219 nan 8.290 nan 0.000 0.415 731 I N -0.874 119.724 120.570 0.048 0.000 2.202 731 I HA -0.320 3.852 4.170 0.004 0.000 0.242 731 I C 2.074 178.258 176.117 0.112 0.000 1.091 731 I CA 1.082 62.410 61.300 0.047 0.000 1.368 731 I CB -0.488 37.496 38.000 -0.026 0.000 1.058 731 I HN 0.240 nan 8.210 nan 0.000 0.410 732 L N -0.141 121.128 121.223 0.076 0.000 2.042 732 L HA -0.278 4.064 4.340 0.004 0.000 0.210 732 L C 2.768 179.700 176.870 0.103 0.000 1.076 732 L CA 1.773 56.660 54.840 0.079 0.000 0.749 732 L CB -0.748 41.358 42.059 0.078 0.000 0.893 732 L HN 0.332 nan 8.230 nan 0.000 0.432 733 S N -0.680 115.093 115.700 0.122 0.000 2.359 733 S HA -0.294 4.179 4.470 0.004 0.000 0.224 733 S C 2.075 176.759 174.600 0.139 0.000 1.035 733 S CA 1.489 59.753 58.200 0.107 0.000 1.018 733 S CB -0.463 62.799 63.200 0.103 0.000 0.876 733 S HN 0.479 nan 8.310 nan 0.000 0.448 734 Y N 1.314 121.660 120.300 0.076 0.000 2.128 734 Y HA -0.141 4.410 4.550 0.002 0.000 0.284 734 Y C 2.279 178.286 175.900 0.178 0.000 1.154 734 Y CA 2.150 60.343 58.100 0.154 0.000 1.149 734 Y CB -0.305 38.203 38.460 0.080 0.000 0.976 734 Y HN 0.239 nan 8.280 nan 0.000 0.505 735 M N 0.358 120.077 119.600 0.198 0.000 2.108 735 M HA -0.218 4.264 4.480 0.004 0.000 0.261 735 M C 2.033 178.316 176.300 -0.028 0.000 1.066 735 M CA 1.488 56.831 55.300 0.071 0.000 1.107 735 M CB -1.181 31.455 32.600 0.060 0.000 1.356 735 M HN 0.317 nan 8.290 nan 0.000 0.406 736 E N 0.487 120.675 120.200 -0.021 0.000 2.085 736 E HA -0.197 4.155 4.350 0.004 0.000 0.194 736 E C 1.535 178.059 176.600 -0.127 0.000 0.994 736 E CA 1.332 57.700 56.400 -0.054 0.000 0.801 736 E CB -0.270 29.412 29.700 -0.029 0.000 0.743 736 E HN 0.498 nan 8.360 nan 0.000 0.453 737 D N -1.132 119.145 120.400 -0.206 0.000 2.289 737 D HA -0.039 4.603 4.640 0.004 0.000 0.207 737 D C 1.236 177.129 176.300 -0.678 0.000 0.966 737 D CA 0.834 54.584 54.000 -0.418 0.000 0.868 737 D CB 0.045 40.547 40.800 -0.497 0.000 0.943 737 D HN 0.359 nan 8.370 nan 0.000 0.514 738 H N -1.581 117.286 119.070 -0.338 0.000 3.205 738 H HA 0.219 4.777 4.556 0.003 0.000 0.252 738 H C 1.327 176.554 175.328 -0.168 0.000 1.015 738 H CA -0.060 55.802 56.048 -0.310 0.000 1.192 738 H CB 0.877 30.265 29.762 -0.622 0.000 1.474 738 H HN -0.060 nan 8.280 nan 0.000 0.484 739 L N 0.160 121.346 121.223 -0.061 0.000 2.347 739 L HA 0.235 4.578 4.340 0.004 0.000 0.196 739 L C 1.639 178.476 176.870 -0.054 0.000 1.072 739 L CA 1.401 56.206 54.840 -0.058 0.000 0.817 739 L CB 0.011 42.031 42.059 -0.065 0.000 1.029 739 L HN -0.207 nan 8.230 nan 0.000 0.478 740 K N 0.449 120.812 120.400 -0.060 0.000 2.025 740 K HA -0.043 4.279 4.320 0.004 0.000 0.207 740 K C 0.788 177.358 176.600 -0.051 0.000 1.049 740 K CA 0.629 56.886 56.287 -0.050 0.000 0.933 740 K CB -0.685 31.786 32.500 -0.047 0.000 0.714 740 K HN 0.228 nan 8.250 nan 0.000 0.438 741 N N 1.254 119.909 118.700 -0.074 0.000 2.400 741 N HA -0.028 4.714 4.740 0.004 0.000 0.267 741 N C 0.620 176.104 175.510 -0.042 0.000 1.208 741 N CA 0.430 53.439 53.050 -0.069 0.000 0.951 741 N CB 0.922 39.343 38.487 -0.111 0.000 1.227 741 N HN 0.186 nan 8.380 nan 0.000 0.488 742 K N 3.660 124.048 120.400 -0.021 0.000 2.211 742 K HA -0.126 4.196 4.320 0.004 0.000 0.203 742 K C 1.494 178.105 176.600 0.018 0.000 1.050 742 K CA 1.225 57.513 56.287 0.001 0.000 0.945 742 K CB -0.592 31.909 32.500 0.002 0.000 0.732 742 K HN 0.645 nan 8.250 nan 0.000 0.451 743 N N 0.152 118.856 118.700 0.006 0.000 2.084 743 N HA -0.144 4.598 4.740 0.004 0.000 0.190 743 N C 2.104 177.632 175.510 0.031 0.000 1.030 743 N CA 1.392 54.453 53.050 0.017 0.000 0.849 743 N CB -0.393 38.095 38.487 0.002 0.000 1.012 743 N HN 0.348 nan 8.380 nan 0.000 0.423 744 R N 1.084 121.586 120.500 0.003 0.000 2.092 744 R HA 0.116 4.458 4.340 0.004 0.000 0.231 744 R C 2.452 178.817 176.300 0.109 0.000 1.119 744 R CA 0.418 56.528 56.100 0.016 0.000 0.970 744 R CB -1.194 29.041 30.300 -0.109 0.000 0.864 744 R HN 0.339 nan 8.270 nan 0.000 0.440 745 L N 0.335 121.621 121.223 0.105 0.000 1.956 745 L HA -0.231 4.111 4.340 0.004 0.000 0.216 745 L C 2.877 179.893 176.870 0.244 0.000 1.073 745 L CA 2.299 57.253 54.840 0.190 0.000 0.762 745 L CB -0.543 41.584 42.059 0.114 0.000 0.889 745 L HN 0.296 nan 8.230 nan 0.000 0.433 746 E N 0.558 120.861 120.200 0.171 0.000 2.049 746 E HA -0.282 4.070 4.350 0.004 0.000 0.198 746 E C 2.261 178.986 176.600 0.209 0.000 1.007 746 E CA 2.449 58.964 56.400 0.192 0.000 0.809 746 E CB -0.302 29.471 29.700 0.122 0.000 0.749 746 E HN 0.444 nan 8.360 nan 0.000 0.450 747 K N 1.409 121.897 120.400 0.147 0.000 2.032 747 K HA -0.177 4.145 4.320 0.004 0.000 0.209 747 K C 2.239 178.918 176.600 0.131 0.000 1.048 747 K CA 1.887 58.244 56.287 0.116 0.000 0.927 747 K CB -0.998 31.552 32.500 0.083 0.000 0.712 747 K HN 0.410 nan 8.250 nan 0.000 0.441 748 E N -1.239 119.068 120.200 0.180 0.000 2.051 748 E HA -0.170 4.182 4.350 0.004 0.000 0.192 748 E C 2.025 178.705 176.600 0.133 0.000 0.991 748 E CA 1.090 57.596 56.400 0.176 0.000 0.799 748 E CB -0.199 29.672 29.700 0.286 0.000 0.748 748 E HN 0.767 nan 8.360 nan 0.000 0.449 749 W N 1.676 122.996 121.300 0.034 0.000 2.363 749 W HA -0.277 4.386 4.660 0.005 0.000 0.296 749 W C 2.190 178.696 176.519 -0.022 0.000 1.212 749 W CA 2.220 59.542 57.345 -0.040 0.000 1.260 749 W CB -0.007 29.481 29.460 0.047 0.000 1.131 749 W HN 0.090 nan 8.180 nan 0.000 0.530 750 E N 0.841 121.078 120.200 0.062 0.000 2.051 750 E HA -0.186 4.166 4.350 0.004 0.000 0.192 750 E C 2.082 178.623 176.600 -0.098 0.000 0.991 750 E CA 2.268 58.652 56.400 -0.027 0.000 0.799 750 E CB -1.295 28.439 29.700 0.057 0.000 0.748 750 E HN 0.361 nan 8.360 nan 0.000 0.449 751 A N 0.411 123.200 122.820 -0.051 0.000 1.892 751 A HA -0.096 4.226 4.320 0.004 0.000 0.218 751 A C 2.573 180.086 177.584 -0.118 0.000 1.188 751 A CA 1.779 53.785 52.037 -0.050 0.000 0.631 751 A CB -0.583 18.408 19.000 -0.014 0.000 0.822 751 A HN 0.488 nan 8.150 nan 0.000 0.447 752 L N -0.943 120.126 121.223 -0.257 0.000 2.046 752 L HA -0.250 4.092 4.340 0.004 0.000 0.208 752 L C 2.796 179.420 176.870 -0.410 0.000 1.077 752 L CA 1.449 56.055 54.840 -0.391 0.000 0.747 752 L CB -0.581 41.096 42.059 -0.636 0.000 0.896 752 L HN 0.538 nan 8.230 nan 0.000 0.432 753 C N -0.419 118.535 119.300 -0.576 0.000 2.413 753 C HA -0.188 4.274 4.460 0.004 0.000 0.276 753 C C 3.046 177.920 174.990 -0.193 0.000 1.248 753 C CA 0.841 59.594 59.018 -0.442 0.000 1.742 753 C CB -1.150 26.346 27.740 -0.406 0.000 2.017 753 C HN 0.627 nan 8.230 nan 0.000 0.481 754 A N -1.369 121.374 122.820 -0.128 0.000 2.066 754 A HA -0.012 4.310 4.320 0.004 0.000 0.218 754 A C 0.889 178.455 177.584 -0.029 0.000 1.157 754 A CA 0.125 52.124 52.037 -0.063 0.000 0.670 754 A CB -0.746 18.228 19.000 -0.043 0.000 0.804 754 A HN 0.680 nan 8.150 nan 0.000 0.453 755 Y N 0.722 120.941 120.300 -0.135 0.000 2.895 755 Y HA 0.130 4.683 4.550 0.005 0.000 0.334 755 Y C 0.403 176.257 175.900 -0.076 0.000 1.261 755 Y CA 0.728 58.767 58.100 -0.102 0.000 1.560 755 Y CB 0.194 38.582 38.460 -0.120 0.000 1.253 755 Y HN 0.377 nan 8.280 nan 0.000 0.582 756 Q N 5.600 124.979 119.800 -0.702 0.000 2.339 756 Q HA 0.591 4.933 4.340 0.004 0.000 0.268 756 Q C -0.967 174.613 176.000 -0.701 0.000 1.027 756 Q CA -0.518 54.978 55.803 -0.512 0.000 0.759 756 Q CB 1.334 29.903 28.738 -0.281 0.000 1.244 756 Q HN 0.840 nan 8.270 nan 0.000 0.464 757 A N 3.686 126.212 122.820 -0.490 0.000 2.483 757 A HA 0.373 4.695 4.320 0.004 0.000 0.238 757 A C -0.417 176.971 177.584 -0.326 0.000 1.070 757 A CA 0.172 51.996 52.037 -0.355 0.000 0.770 757 A CB 0.395 19.274 19.000 -0.200 0.000 1.008 757 A HN 0.701 nan 8.150 nan 0.000 0.497 758 E N 1.756 121.779 120.200 -0.295 0.000 2.281 758 E HA 0.381 4.733 4.350 0.004 0.000 0.266 758 E C -2.517 173.887 176.600 -0.327 0.000 0.893 758 E CA -1.220 55.018 56.400 -0.269 0.000 0.798 758 E CB 1.638 31.223 29.700 -0.193 0.000 1.245 758 E HN 0.668 nan 8.360 nan 0.000 0.410 759 P HA 0.367 nan 4.420 nan 0.000 0.277 759 P C 0.104 177.155 177.300 -0.415 0.000 1.271 759 P CA -0.368 62.524 63.100 -0.347 0.000 0.795 759 P CB 0.981 32.520 31.700 -0.269 0.000 1.101 760 N N -2.550 115.992 118.700 -0.264 0.000 2.193 760 N HA 0.020 4.762 4.740 0.004 0.000 0.236 760 N C -0.780 174.741 175.510 0.019 0.000 1.347 760 N CA -0.318 52.507 53.050 -0.376 0.000 0.812 760 N CB -0.376 37.962 38.487 -0.247 0.000 1.297 760 N HN 0.093 nan 8.380 nan 0.000 0.499 761 S N 1.138 116.858 115.700 0.033 0.000 2.562 761 S HA 0.256 4.728 4.470 0.004 0.000 0.281 761 S C 0.701 175.344 174.600 0.072 0.000 1.333 761 S CA -0.104 58.073 58.200 -0.039 0.000 1.052 761 S CB 0.763 64.008 63.200 0.076 0.000 0.884 761 S HN 0.468 nan 8.310 nan 0.000 0.506 762 S N 1.198 116.834 115.700 -0.107 0.000 2.474 762 S HA 0.333 4.805 4.470 0.004 0.000 0.224 762 S C 0.344 174.905 174.600 -0.065 0.000 1.209 762 S CA -0.587 57.609 58.200 -0.007 0.000 1.212 762 S CB -0.551 62.646 63.200 -0.004 0.000 1.137 762 S HN 0.474 nan 8.310 nan 0.000 0.446 763 F N 0.904 120.882 119.950 0.048 0.000 2.126 763 F HA -0.096 4.433 4.527 0.004 0.000 0.299 763 F C 2.485 178.273 175.800 -0.020 0.000 1.096 763 F CA 1.154 59.161 58.000 0.012 0.000 1.255 763 F CB -0.634 38.374 39.000 0.015 0.000 0.997 763 F HN 0.270 nan 8.300 nan 0.000 0.479 764 V N 0.016 120.038 119.914 0.181 0.000 2.261 764 V HA -0.330 3.792 4.120 0.004 0.000 0.246 764 V C 2.610 178.630 176.094 -0.122 0.000 1.047 764 V CA 1.889 64.226 62.300 0.061 0.000 1.015 764 V CB -1.386 30.511 31.823 0.123 0.000 0.642 764 V HN 0.371 nan 8.190 nan 0.000 0.446 765 A N -0.965 121.804 122.820 -0.086 0.000 1.978 765 A HA -0.283 4.039 4.320 0.004 0.000 0.220 765 A C 2.038 179.470 177.584 -0.255 0.000 1.170 765 A CA 1.861 53.737 52.037 -0.269 0.000 0.636 765 A CB -0.447 18.593 19.000 0.067 0.000 0.810 765 A HN 0.690 nan 8.150 nan 0.000 0.448 766 Q N -0.616 119.112 119.800 -0.119 0.000 2.320 766 Q HA 0.107 4.449 4.340 0.004 0.000 0.201 766 Q C 0.078 176.040 176.000 -0.063 0.000 0.910 766 Q CA -0.342 55.414 55.803 -0.080 0.000 0.946 766 Q CB 0.249 28.960 28.738 -0.045 0.000 1.062 766 Q HN 0.561 nan 8.270 nan 0.000 0.503 767 R N 0.854 121.295 120.500 -0.097 0.000 2.734 767 R HA -0.041 4.301 4.340 0.004 0.000 0.266 767 R C 1.131 177.381 176.300 -0.084 0.000 1.044 767 R CA 0.068 56.124 56.100 -0.073 0.000 1.128 767 R CB 0.417 30.664 30.300 -0.088 0.000 1.010 767 R HN 0.221 nan 8.270 nan 0.000 0.461 768 E N 1.966 122.136 120.200 -0.050 0.000 2.070 768 E HA -0.262 4.090 4.350 0.004 0.000 0.197 768 E C 0.946 177.513 176.600 -0.055 0.000 1.004 768 E CA 1.564 57.938 56.400 -0.043 0.000 0.805 768 E CB 0.226 29.910 29.700 -0.026 0.000 0.744 768 E HN 0.532 nan 8.360 nan 0.000 0.451 769 E N -0.127 120.037 120.200 -0.061 0.000 2.204 769 E HA -0.129 4.223 4.350 0.004 0.000 0.194 769 E C 1.389 177.941 176.600 -0.079 0.000 0.989 769 E CA 0.586 56.953 56.400 -0.055 0.000 0.824 769 E CB -0.053 29.621 29.700 -0.043 0.000 0.756 769 E HN 0.266 nan 8.360 nan 0.000 0.477 770 N N 0.488 119.095 118.700 -0.156 0.000 2.280 770 N HA 0.017 4.759 4.740 0.004 0.000 0.192 770 N C 1.734 177.145 175.510 -0.166 0.000 1.109 770 N CA 0.086 52.992 53.050 -0.241 0.000 0.855 770 N CB 0.634 38.711 38.487 -0.683 0.000 0.974 770 N HN -0.037 nan 8.380 nan 0.000 0.482 771 V N 2.829 122.677 119.914 -0.109 0.000 2.231 771 V HA -0.183 3.940 4.120 0.004 0.000 0.250 771 V C -0.548 175.530 176.094 -0.027 0.000 1.058 771 V CA 1.999 64.261 62.300 -0.063 0.000 1.022 771 V CB -1.430 30.367 31.823 -0.044 0.000 0.640 771 V HN 0.259 nan 8.190 nan 0.000 0.445 772 P HA -0.119 nan 4.420 nan 0.000 0.231 772 P C 0.945 178.259 177.300 0.022 0.000 1.158 772 P CA 1.184 64.285 63.100 0.001 0.000 0.763 772 P CB -0.138 31.560 31.700 -0.003 0.000 0.805 773 K N -0.847 119.584 120.400 0.051 0.000 2.404 773 K HA 0.109 4.431 4.320 0.004 0.000 0.194 773 K C 0.271 176.956 176.600 0.141 0.000 1.023 773 K CA 0.016 56.375 56.287 0.120 0.000 1.094 773 K CB 0.068 32.713 32.500 0.242 0.000 0.841 773 K HN 0.119 nan 8.250 nan 0.000 0.523 774 N N 1.154 119.908 118.700 0.090 0.000 2.392 774 N HA 0.126 4.868 4.740 0.004 0.000 0.283 774 N C 0.170 175.697 175.510 0.029 0.000 1.003 774 N CA -0.173 52.920 53.050 0.071 0.000 0.892 774 N CB 1.905 40.423 38.487 0.053 0.000 1.193 774 N HN 0.003 nan 8.380 nan 0.000 0.487 775 R N 1.262 121.774 120.500 0.019 0.000 2.055 775 R HA 0.052 4.394 4.340 0.004 0.000 0.228 775 R C 0.210 176.515 176.300 0.008 0.000 1.143 775 R CA 0.973 57.079 56.100 0.011 0.000 0.945 775 R CB 0.069 30.372 30.300 0.006 0.000 0.841 775 R HN 0.391 nan 8.270 nan 0.000 0.429 776 S N -0.612 115.090 115.700 0.003 0.000 2.566 776 S HA 0.379 4.851 4.470 0.004 0.000 0.324 776 S C 0.947 175.542 174.600 -0.008 0.000 1.081 776 S CA -0.265 57.934 58.200 -0.002 0.000 1.105 776 S CB 1.497 64.694 63.200 -0.006 0.000 0.981 776 S HN 0.345 nan 8.310 nan 0.000 0.464 777 L N 4.156 125.374 121.223 -0.009 0.000 2.261 777 L HA 0.170 4.512 4.340 0.004 0.000 0.216 777 L C 2.576 179.433 176.870 -0.023 0.000 1.114 777 L CA 2.410 57.241 54.840 -0.016 0.000 0.777 777 L CB -2.016 40.035 42.059 -0.013 0.000 0.910 777 L HN 0.962 nan 8.230 nan 0.000 0.440 778 A N -1.508 121.301 122.820 -0.018 0.000 2.167 778 A HA 0.391 4.714 4.320 0.004 0.000 0.214 778 A C 1.067 178.628 177.584 -0.039 0.000 1.151 778 A CA 1.197 53.222 52.037 -0.021 0.000 0.735 778 A CB -0.024 18.971 19.000 -0.007 0.000 0.802 778 A HN 0.905 nan 8.150 nan 0.000 0.467 779 V N 1.345 121.229 119.914 -0.049 0.000 2.558 779 V HA 0.310 4.432 4.120 0.004 0.000 0.261 779 V C -1.113 174.926 176.094 -0.092 0.000 0.958 779 V CA -0.207 62.044 62.300 -0.082 0.000 0.852 779 V CB 0.731 32.513 31.823 -0.067 0.000 1.067 779 V HN 0.351 nan 8.190 nan 0.000 0.468 780 L N 1.780 122.931 121.223 -0.120 0.000 2.313 780 L HA 0.554 4.896 4.340 0.004 0.000 0.283 780 L C 0.690 177.454 176.870 -0.177 0.000 1.013 780 L CA -0.401 54.386 54.840 -0.088 0.000 0.816 780 L CB 1.860 43.885 42.059 -0.057 0.000 1.236 780 L HN 0.362 nan 8.230 nan 0.000 0.419 781 T N 1.809 116.296 114.554 -0.112 0.000 2.905 781 T HA 0.054 4.406 4.350 0.004 0.000 0.299 781 T C -0.124 174.502 174.700 -0.124 0.000 1.024 781 T CA 0.208 62.207 62.100 -0.168 0.000 1.151 781 T CB -0.205 68.616 68.868 -0.079 0.000 0.987 781 T HN 0.148 nan 8.240 nan 0.000 0.535 782 Y N 3.445 123.672 120.300 -0.121 0.000 2.480 782 Y HA 0.075 4.627 4.550 0.003 0.000 0.338 782 Y C 1.840 177.653 175.900 -0.146 0.000 1.220 782 Y CA -0.822 57.173 58.100 -0.174 0.000 1.430 782 Y CB 0.342 38.527 38.460 -0.458 0.000 1.311 782 Y HN 0.688 nan 8.280 nan 0.000 0.575 783 D N 0.234 120.730 120.400 0.159 0.000 2.178 783 D HA -0.194 4.448 4.640 0.004 0.000 0.201 783 D C 1.855 178.218 176.300 0.106 0.000 0.980 783 D CA 1.666 55.752 54.000 0.143 0.000 0.842 783 D CB -0.199 40.722 40.800 0.202 0.000 0.948 783 D HN 0.797 nan 8.370 nan 0.000 0.472 784 H N -0.766 118.380 119.070 0.126 0.000 2.547 784 H HA 0.160 4.718 4.556 0.003 0.000 0.272 784 H C 0.276 175.652 175.328 0.081 0.000 0.989 784 H CA 0.699 56.792 56.048 0.075 0.000 1.214 784 H CB 0.340 30.114 29.762 0.021 0.000 1.389 784 H HN -0.108 nan 8.280 nan 0.000 0.577 785 S N 0.718 116.273 115.700 -0.242 0.000 2.512 785 S HA 0.262 4.734 4.470 0.004 0.000 0.161 785 S C -0.577 173.970 174.600 -0.088 0.000 1.383 785 S CA -0.944 57.177 58.200 -0.131 0.000 1.248 785 S CB -0.012 63.085 63.200 -0.173 0.000 1.488 785 S HN 0.692 nan 8.310 nan 0.000 0.382 786 R N 0.489 120.961 120.500 -0.047 0.000 2.750 786 R HA 0.763 5.106 4.340 0.004 0.000 0.281 786 R C -1.128 175.140 176.300 -0.054 0.000 0.972 786 R CA -0.835 55.230 56.100 -0.058 0.000 0.912 786 R CB 1.012 31.290 30.300 -0.037 0.000 1.187 786 R HN 0.121 nan 8.270 nan 0.000 0.464 787 V N 3.332 123.194 119.914 -0.087 0.000 2.637 787 V HA 0.095 4.217 4.120 0.004 0.000 0.296 787 V C 0.252 176.301 176.094 -0.075 0.000 1.046 787 V CA -0.222 62.031 62.300 -0.079 0.000 1.066 787 V CB 0.929 32.689 31.823 -0.104 0.000 0.968 787 V HN 0.518 nan 8.190 nan 0.000 0.483 788 L N 6.277 127.479 121.223 -0.036 0.000 2.276 788 L HA 0.462 4.804 4.340 0.004 0.000 0.286 788 L C -0.064 176.803 176.870 -0.005 0.000 1.024 788 L CA -0.165 54.666 54.840 -0.015 0.000 0.826 788 L CB 1.263 43.328 42.059 0.009 0.000 1.211 788 L HN 0.531 nan 8.230 nan 0.000 0.422 789 L N 3.717 124.937 121.223 -0.005 0.000 2.461 789 L HA 0.164 4.506 4.340 0.004 0.000 0.272 789 L C 0.961 177.863 176.870 0.052 0.000 1.197 789 L CA -0.192 54.667 54.840 0.031 0.000 0.836 789 L CB 0.194 42.278 42.059 0.041 0.000 1.105 789 L HN 0.437 nan 8.230 nan 0.000 0.477 790 K N 2.221 122.671 120.400 0.082 0.000 2.336 790 K HA 0.133 4.455 4.320 0.004 0.000 0.290 790 K C 0.902 177.558 176.600 0.094 0.000 1.067 790 K CA -0.010 56.329 56.287 0.087 0.000 0.962 790 K CB 1.081 33.647 32.500 0.111 0.000 1.008 790 K HN 0.783 nan 8.250 nan 0.000 0.467 791 A N 3.931 126.784 122.820 0.054 0.000 1.978 791 A HA -0.264 4.058 4.320 0.004 0.000 0.220 791 A C 2.308 179.976 177.584 0.140 0.000 1.170 791 A CA 2.237 54.288 52.037 0.023 0.000 0.636 791 A CB -0.567 18.361 19.000 -0.119 0.000 0.810 791 A HN 0.858 nan 8.150 nan 0.000 0.448 792 E N 0.437 120.724 120.200 0.145 0.000 2.153 792 E HA -0.224 4.128 4.350 0.004 0.000 0.194 792 E C 1.515 178.215 176.600 0.167 0.000 0.988 792 E CA 1.612 58.114 56.400 0.169 0.000 0.811 792 E CB -0.797 28.974 29.700 0.119 0.000 0.746 792 E HN 0.768 nan 8.360 nan 0.000 0.466 793 N N -0.257 118.543 118.700 0.167 0.000 2.254 793 N HA 0.073 4.815 4.740 0.004 0.000 0.190 793 N C 0.628 176.304 175.510 0.277 0.000 1.107 793 N CA 0.527 53.684 53.050 0.179 0.000 0.869 793 N CB 0.551 39.132 38.487 0.156 0.000 0.983 793 N HN 0.296 nan 8.380 nan 0.000 0.487 794 S N 0.463 116.315 115.700 0.255 0.000 2.558 794 S HA -0.077 4.396 4.470 0.004 0.000 0.288 794 S C 1.381 176.131 174.600 0.250 0.000 1.318 794 S CA -0.154 58.200 58.200 0.256 0.000 1.056 794 S CB 0.689 63.990 63.200 0.169 0.000 0.853 794 S HN 0.295 nan 8.310 nan 0.000 0.505 795 H N 3.384 122.437 119.070 -0.030 0.000 2.321 795 H HA 0.035 4.593 4.556 0.004 0.000 0.300 795 H C 1.802 177.047 175.328 -0.139 0.000 1.087 795 H CA 2.502 58.303 56.048 -0.411 0.000 1.319 795 H CB -0.260 29.276 29.762 -0.375 0.000 1.379 795 H HN 0.523 nan 8.280 nan 0.000 0.501 796 S N -0.489 115.190 115.700 -0.036 0.000 2.597 796 S HA 0.041 4.513 4.470 0.004 0.000 0.224 796 S C -0.311 174.343 174.600 0.089 0.000 0.955 796 S CA 0.468 58.641 58.200 -0.046 0.000 0.933 796 S CB -0.400 62.788 63.200 -0.020 0.000 0.788 796 S HN 0.698 nan 8.310 nan 0.000 0.488 797 H N 1.540 120.614 119.070 0.007 0.000 2.692 797 H HA -0.167 4.391 4.556 0.004 0.000 0.316 797 H C -0.244 175.110 175.328 0.043 0.000 1.176 797 H CA 0.597 56.665 56.048 0.033 0.000 1.142 797 H CB -1.614 28.158 29.762 0.016 0.000 1.475 797 H HN 0.320 nan 8.280 nan 0.000 0.423 798 S N -0.414 115.268 115.700 -0.029 0.000 2.546 798 S HA 0.403 4.875 4.470 0.004 0.000 0.274 798 S C 0.769 175.377 174.600 0.013 0.000 1.121 798 S CA -0.187 57.989 58.200 -0.039 0.000 0.887 798 S CB 1.271 64.493 63.200 0.036 0.000 1.094 798 S HN 0.392 nan 8.310 nan 0.000 0.474 799 D N 1.767 122.177 120.400 0.016 0.000 2.355 799 D HA -0.021 4.621 4.640 0.004 0.000 0.218 799 D C 0.270 176.605 176.300 0.059 0.000 1.004 799 D CA 0.282 54.304 54.000 0.037 0.000 0.880 799 D CB -0.303 40.512 40.800 0.025 0.000 0.911 799 D HN 0.481 nan 8.370 nan 0.000 0.528 800 Y N 0.977 121.273 120.300 -0.006 0.000 2.436 800 Y HA 0.400 4.953 4.550 0.004 0.000 0.336 800 Y C -0.468 175.430 175.900 -0.003 0.000 1.049 800 Y CA -0.703 57.394 58.100 -0.005 0.000 1.294 800 Y CB 0.289 38.745 38.460 -0.006 0.000 1.179 800 Y HN -0.023 nan 8.280 nan 0.000 0.520 801 I N 6.232 126.243 120.570 -0.932 0.000 2.686 801 I HA 0.258 4.430 4.170 0.004 0.000 0.295 801 I C -0.899 174.607 176.117 -1.019 0.000 1.114 801 I CA -0.985 59.826 61.300 -0.816 0.000 1.038 801 I CB 1.662 39.458 38.000 -0.340 0.000 1.238 801 I HN 0.621 nan 8.210 nan 0.000 0.420 802 N N 6.243 124.558 118.700 -0.642 0.000 2.971 802 N HA 0.365 5.107 4.740 0.004 0.000 0.294 802 N C -1.124 174.263 175.510 -0.206 0.000 1.210 802 N CA 0.181 53.052 53.050 -0.298 0.000 1.157 802 N CB -0.168 38.295 38.487 -0.040 0.000 1.450 802 N HN 0.616 nan 8.380 nan 0.000 0.527 803 A N 0.857 123.541 122.820 -0.228 0.000 2.486 803 A HA 0.672 4.994 4.320 0.004 0.000 0.300 803 A C -0.846 176.659 177.584 -0.132 0.000 1.048 803 A CA -0.684 51.263 52.037 -0.151 0.000 0.696 803 A CB 1.231 20.143 19.000 -0.147 0.000 1.278 803 A HN 0.292 nan 8.150 nan 0.000 0.405 804 S N 3.728 119.369 115.700 -0.097 0.000 2.596 804 S HA 0.642 5.114 4.470 0.004 0.000 0.318 804 S C -2.779 171.795 174.600 -0.043 0.000 1.097 804 S CA -1.109 57.043 58.200 -0.080 0.000 1.080 804 S CB 1.397 64.541 63.200 -0.094 0.000 0.991 804 S HN 0.634 nan 8.310 nan 0.000 0.471 805 P HA 0.226 nan 4.420 nan 0.000 0.269 805 P C -0.928 176.381 177.300 0.015 0.000 1.209 805 P CA -0.268 62.830 63.100 -0.002 0.000 0.776 805 P CB 0.476 32.175 31.700 -0.002 0.000 0.876 806 I N 3.592 124.195 120.570 0.054 0.000 2.448 806 I HA 0.259 4.431 4.170 0.004 0.000 0.281 806 I C 0.507 176.681 176.117 0.096 0.000 1.027 806 I CA -0.813 60.523 61.300 0.060 0.000 1.111 806 I CB 1.152 39.206 38.000 0.090 0.000 1.236 806 I HN 0.217 nan 8.210 nan 0.000 0.452 807 M N 4.315 123.936 119.600 0.034 0.000 2.250 807 M HA 0.257 4.739 4.480 0.004 0.000 0.344 807 M C 0.708 177.088 176.300 0.133 0.000 1.150 807 M CA 0.105 55.447 55.300 0.071 0.000 1.147 807 M CB 1.595 34.239 32.600 0.073 0.000 1.498 807 M HN 0.480 nan 8.290 nan 0.000 0.461 808 D N 0.975 121.465 120.400 0.150 0.000 2.931 808 D HA 0.097 4.739 4.640 0.004 0.000 0.241 808 D C 1.789 178.180 176.300 0.153 0.000 1.494 808 D CA 1.338 55.451 54.000 0.189 0.000 1.260 808 D CB -0.285 40.596 40.800 0.134 0.000 0.953 808 D HN 0.648 nan 8.370 nan 0.000 0.240 809 H N -0.050 119.068 119.070 0.079 0.000 2.268 809 H HA 0.047 4.605 4.556 0.004 0.000 0.304 809 H C 0.707 176.067 175.328 0.053 0.000 1.064 809 H CA 1.515 57.591 56.048 0.047 0.000 1.316 809 H CB -0.578 29.197 29.762 0.021 0.000 1.386 809 H HN 0.171 nan 8.280 nan 0.000 0.496 810 D N 0.554 120.981 120.400 0.045 0.000 2.317 810 D HA 0.169 4.811 4.640 0.004 0.000 0.234 810 D C -1.901 174.425 176.300 0.044 0.000 1.112 810 D CA -2.259 51.761 54.000 0.034 0.000 0.840 810 D CB 1.637 42.448 40.800 0.018 0.000 1.078 810 D HN 0.169 nan 8.370 nan 0.000 0.486 811 P HA -0.019 nan 4.420 nan 0.000 0.234 811 P C 1.041 178.362 177.300 0.035 0.000 1.167 811 P CA 0.744 63.873 63.100 0.049 0.000 0.763 811 P CB 0.284 32.013 31.700 0.048 0.000 0.835 812 R N -0.157 120.358 120.500 0.025 0.000 2.075 812 R HA 0.133 4.475 4.340 0.004 0.000 0.220 812 R C 0.805 177.112 176.300 0.013 0.000 1.118 812 R CA 1.054 57.164 56.100 0.017 0.000 0.986 812 R CB -1.449 28.857 30.300 0.011 0.000 0.884 812 R HN 0.234 nan 8.270 nan 0.000 0.439 813 N N 1.066 119.773 118.700 0.012 0.000 2.564 813 N HA 0.322 5.065 4.740 0.004 0.000 0.248 813 N C -2.926 172.589 175.510 0.008 0.000 0.986 813 N CA -2.001 51.052 53.050 0.005 0.000 0.921 813 N CB 2.156 40.642 38.487 -0.001 0.000 1.136 813 N HN 0.248 nan 8.380 nan 0.000 0.509 814 P HA 0.103 nan 4.420 nan 0.000 0.276 814 P C 0.132 177.417 177.300 -0.026 0.000 1.230 814 P CA -0.264 62.844 63.100 0.013 0.000 0.776 814 P CB 1.409 33.120 31.700 0.019 0.000 0.888 815 A N 3.385 126.169 122.820 -0.060 0.000 1.930 815 A HA -0.035 4.287 4.320 0.004 0.000 0.217 815 A C 0.390 177.637 177.584 -0.562 0.000 1.175 815 A CA 1.297 53.147 52.037 -0.312 0.000 0.627 815 A CB -0.823 17.938 19.000 -0.399 0.000 0.815 815 A HN 0.649 nan 8.150 nan 0.000 0.443 816 Y N -2.476 117.797 120.300 -0.045 0.000 2.605 816 Y HA 0.680 5.232 4.550 0.003 0.000 0.343 816 Y C -0.455 175.416 175.900 -0.047 0.000 1.036 816 Y CA -1.169 56.897 58.100 -0.057 0.000 1.065 816 Y CB 1.462 39.896 38.460 -0.043 0.000 1.288 816 Y HN -0.089 nan 8.280 nan 0.000 0.481 817 I N 2.122 122.760 120.570 0.114 0.000 2.382 817 I HA 0.544 4.716 4.170 0.004 0.000 0.285 817 I C -0.443 175.699 176.117 0.041 0.000 1.007 817 I CA -0.695 60.628 61.300 0.039 0.000 1.142 817 I CB 1.283 39.266 38.000 -0.028 0.000 1.289 817 I HN 0.733 nan 8.210 nan 0.000 0.453 818 A N 4.686 127.514 122.820 0.014 0.000 2.328 818 A HA 0.727 5.049 4.320 0.004 0.000 0.284 818 A C -0.073 177.496 177.584 -0.025 0.000 1.160 818 A CA -0.079 51.953 52.037 -0.009 0.000 0.818 818 A CB 0.920 19.895 19.000 -0.042 0.000 1.087 818 A HN 0.618 nan 8.150 nan 0.000 0.504 819 T N 0.839 115.392 114.554 -0.000 0.000 2.868 819 T HA 0.459 4.811 4.350 0.004 0.000 0.306 819 T C -0.275 174.423 174.700 -0.004 0.000 1.224 819 T CA -0.575 61.513 62.100 -0.020 0.000 1.012 819 T CB 1.109 69.967 68.868 -0.017 0.000 1.221 819 T HN 0.894 nan 8.240 nan 0.000 0.499 820 Q N 1.271 121.047 119.800 -0.040 0.000 2.535 820 Q HA 0.450 4.793 4.340 0.004 0.000 0.228 820 Q C 0.626 176.579 176.000 -0.079 0.000 1.062 820 Q CA -0.567 55.214 55.803 -0.037 0.000 0.967 820 Q CB -0.103 28.609 28.738 -0.042 0.000 1.273 820 Q HN 0.746 nan 8.270 nan 0.000 0.554 821 G N 1.690 110.463 108.800 -0.046 0.000 2.299 821 G HA2 0.284 4.246 3.960 0.004 0.000 0.256 821 G HA3 0.284 4.246 3.960 0.004 0.000 0.256 821 G C -2.377 172.390 174.900 -0.221 0.000 1.259 821 G CA -0.922 44.094 45.100 -0.140 0.000 0.943 821 G HN 0.457 nan 8.290 nan 0.000 0.479 822 P HA 0.101 nan 4.420 nan 0.000 0.268 822 P C 0.181 177.415 177.300 -0.111 0.000 1.205 822 P CA -0.038 62.863 63.100 -0.332 0.000 0.771 822 P CB 0.791 32.110 31.700 -0.635 0.000 0.858 823 L N 5.358 126.529 121.223 -0.087 0.000 2.416 823 L HA 0.299 4.641 4.340 0.004 0.000 0.262 823 L C -1.144 175.578 176.870 -0.246 0.000 1.093 823 L CA -2.117 52.677 54.840 -0.076 0.000 0.801 823 L CB 0.534 42.562 42.059 -0.052 0.000 1.191 823 L HN 0.253 nan 8.230 nan 0.000 0.459 824 P HA -0.268 nan 4.420 nan 0.000 0.217 824 P C 1.168 178.298 177.300 -0.284 0.000 1.158 824 P CA 1.855 64.544 63.100 -0.686 0.000 0.887 824 P CB 0.116 31.577 31.700 -0.398 0.000 0.792 825 A N -1.171 121.568 122.820 -0.136 0.000 2.125 825 A HA -0.111 4.211 4.320 0.004 0.000 0.219 825 A C 1.770 179.359 177.584 0.008 0.000 1.156 825 A CA 2.102 54.116 52.037 -0.038 0.000 0.671 825 A CB -1.413 17.577 19.000 -0.017 0.000 0.794 825 A HN 0.386 nan 8.150 nan 0.000 0.459 826 T N -4.317 110.224 114.554 -0.022 0.000 3.200 826 T HA 0.328 4.680 4.350 0.004 0.000 0.284 826 T C 1.071 175.791 174.700 0.034 0.000 1.009 826 T CA 0.561 62.674 62.100 0.022 0.000 0.907 826 T CB 0.021 68.886 68.868 -0.006 0.000 1.120 826 T HN 0.003 nan 8.240 nan 0.000 0.534 827 V N 1.644 121.588 119.914 0.049 0.000 2.323 827 V HA 0.026 4.148 4.120 0.004 0.000 0.244 827 V C 3.238 179.478 176.094 0.243 0.000 1.041 827 V CA 1.686 64.043 62.300 0.095 0.000 1.025 827 V CB -1.495 30.460 31.823 0.219 0.000 0.656 827 V HN 0.639 nan 8.190 nan 0.000 0.451 828 A N 0.413 123.420 122.820 0.312 0.000 1.917 828 A HA -0.313 4.009 4.320 0.004 0.000 0.219 828 A C 1.976 179.761 177.584 0.335 0.000 1.182 828 A CA 2.385 54.645 52.037 0.372 0.000 0.633 828 A CB -0.721 18.342 19.000 0.105 0.000 0.819 828 A HN 0.557 nan 8.150 nan 0.000 0.448 829 D N -1.310 119.217 120.400 0.212 0.000 2.097 829 D HA -0.114 4.528 4.640 0.004 0.000 0.197 829 D C 1.633 177.947 176.300 0.023 0.000 0.984 829 D CA 1.280 55.358 54.000 0.130 0.000 0.826 829 D CB -0.541 40.309 40.800 0.083 0.000 0.973 829 D HN 0.491 nan 8.370 nan 0.000 0.460 830 F N 0.004 119.824 119.950 -0.218 0.000 2.120 830 F HA -0.213 4.316 4.527 0.003 0.000 0.300 830 F C 1.954 177.453 175.800 -0.501 0.000 1.095 830 F CA 1.585 59.308 58.000 -0.462 0.000 1.249 830 F CB -0.433 38.117 39.000 -0.750 0.000 0.995 830 F HN -0.012 nan 8.300 nan 0.000 0.480 831 W N 0.567 121.766 121.300 -0.169 0.000 2.418 831 W HA -0.105 4.557 4.660 0.003 0.000 0.292 831 W C 2.720 178.869 176.519 -0.616 0.000 1.213 831 W CA 1.127 58.250 57.345 -0.371 0.000 1.283 831 W CB -0.747 28.598 29.460 -0.192 0.000 1.119 831 W HN 0.103 nan 8.180 nan 0.000 0.542 832 Q N 0.756 120.435 119.800 -0.201 0.000 2.096 832 Q HA -0.302 4.040 4.340 0.004 0.000 0.204 832 Q C 2.242 178.198 176.000 -0.073 0.000 0.982 832 Q CA 2.247 57.998 55.803 -0.086 0.000 0.850 832 Q CB -0.442 28.456 28.738 0.267 0.000 0.901 832 Q HN 0.378 nan 8.270 nan 0.000 0.422 833 M N -0.425 119.069 119.600 -0.177 0.000 2.175 833 M HA -0.133 4.349 4.480 0.004 0.000 0.264 833 M C 1.743 177.884 176.300 -0.266 0.000 1.063 833 M CA 1.188 56.358 55.300 -0.217 0.000 1.119 833 M CB 0.163 32.581 32.600 -0.304 0.000 1.377 833 M HN 0.149 nan 8.290 nan 0.000 0.415 834 V N -0.215 119.462 119.914 -0.396 0.000 2.427 834 V HA -0.279 3.843 4.120 0.004 0.000 0.248 834 V C 2.102 178.143 176.094 -0.088 0.000 1.051 834 V CA 1.921 64.047 62.300 -0.290 0.000 1.048 834 V CB -1.074 30.565 31.823 -0.306 0.000 0.666 834 V HN 0.754 nan 8.190 nan 0.000 0.456 835 W N 1.343 122.518 121.300 -0.209 0.000 2.378 835 W HA -0.130 4.533 4.660 0.004 0.000 0.313 835 W C 2.221 178.713 176.519 -0.045 0.000 1.197 835 W CA 1.879 59.155 57.345 -0.115 0.000 1.304 835 W CB -0.028 29.328 29.460 -0.174 0.000 1.148 835 W HN 0.338 nan 8.180 nan 0.000 0.494 836 E N 0.048 120.308 120.200 0.099 0.000 2.285 836 E HA -0.139 4.213 4.350 0.004 0.000 0.194 836 E C 2.159 178.726 176.600 -0.055 0.000 0.997 836 E CA 1.380 57.818 56.400 0.063 0.000 0.845 836 E CB -0.134 29.654 29.700 0.146 0.000 0.782 836 E HN 0.157 nan 8.360 nan 0.000 0.491 837 S N -0.482 115.163 115.700 -0.091 0.000 2.522 837 S HA 0.078 4.551 4.470 0.004 0.000 0.227 837 S C 1.769 176.298 174.600 -0.118 0.000 0.986 837 S CA 0.370 58.512 58.200 -0.096 0.000 0.929 837 S CB 0.156 63.294 63.200 -0.103 0.000 0.769 837 S HN 0.351 nan 8.310 nan 0.000 0.529 838 G N 0.570 109.255 108.800 -0.193 0.000 2.155 838 G HA2 -0.335 3.628 3.960 0.004 0.000 0.257 838 G HA3 -0.335 3.628 3.960 0.004 0.000 0.257 838 G C 0.339 175.157 174.900 -0.136 0.000 0.983 838 G CA 0.052 45.019 45.100 -0.221 0.000 0.676 838 G HN 0.920 nan 8.290 nan 0.000 0.528 839 C N 0.416 119.657 119.300 -0.099 0.000 2.657 839 C HA 0.510 4.972 4.460 0.004 0.000 0.420 839 C C 2.034 177.033 174.990 0.016 0.000 1.323 839 C CA 0.987 59.989 59.018 -0.027 0.000 1.894 839 C CB 0.572 28.278 27.740 -0.055 0.000 2.681 839 C HN 1.523 nan 8.230 nan 0.000 0.613 840 V N 4.249 124.216 119.914 0.088 0.000 3.392 840 V HA 0.388 4.510 4.120 0.004 0.000 0.294 840 V C -0.283 175.939 176.094 0.213 0.000 1.561 840 V CA 0.119 62.500 62.300 0.136 0.000 1.056 840 V CB -0.280 31.599 31.823 0.093 0.000 0.882 840 V HN 0.591 nan 8.190 nan 0.000 0.440 841 V N 2.689 122.737 119.914 0.222 0.000 2.443 841 V HA 0.587 4.709 4.120 0.004 0.000 0.293 841 V C -0.401 175.820 176.094 0.211 0.000 1.021 841 V CA -0.430 62.033 62.300 0.272 0.000 0.848 841 V CB 1.756 33.735 31.823 0.261 0.000 0.998 841 V HN 0.346 nan 8.190 nan 0.000 0.424 842 I N 4.589 125.327 120.570 0.279 0.000 2.460 842 I HA 0.563 4.736 4.170 0.004 0.000 0.298 842 I C -0.570 175.708 176.117 0.267 0.000 0.989 842 I CA -0.946 60.505 61.300 0.251 0.000 1.173 842 I CB 2.181 40.372 38.000 0.318 0.000 1.338 842 I HN 0.258 nan 8.210 nan 0.000 0.456 843 V N 6.586 126.593 119.914 0.156 0.000 2.409 843 V HA 0.407 4.529 4.120 0.004 0.000 0.291 843 V C -0.238 175.816 176.094 -0.067 0.000 1.020 843 V CA -0.515 61.843 62.300 0.097 0.000 0.848 843 V CB 1.588 33.356 31.823 -0.093 0.000 0.990 843 V HN 0.691 nan 8.190 nan 0.000 0.430 844 M N 6.111 125.679 119.600 -0.052 0.000 2.167 844 M HA 0.540 5.022 4.480 0.004 0.000 0.333 844 M C -0.762 175.478 176.300 -0.098 0.000 1.030 844 M CA -0.449 54.597 55.300 -0.424 0.000 0.963 844 M CB 1.218 33.563 32.600 -0.425 0.000 1.589 844 M HN 0.588 nan 8.290 nan 0.000 0.431 845 L N 3.696 124.785 121.223 -0.224 0.000 3.066 845 L HA 0.333 4.675 4.340 0.004 0.000 0.265 845 L C 0.207 177.043 176.870 -0.056 0.000 1.232 845 L CA -0.104 54.670 54.840 -0.110 0.000 1.031 845 L CB 0.538 42.382 42.059 -0.357 0.000 1.379 845 L HN 0.700 nan 8.230 nan 0.000 0.563 846 T N -0.292 114.291 114.554 0.049 0.000 2.906 846 T HA 0.552 4.904 4.350 0.004 0.000 0.295 846 T C -2.690 172.196 174.700 0.310 0.000 1.061 846 T CA -1.756 60.414 62.100 0.117 0.000 1.000 846 T CB 2.345 71.260 68.868 0.078 0.000 1.103 846 T HN -0.205 nan 8.240 nan 0.000 0.486 847 P HA 0.355 nan 4.420 nan 0.000 0.275 847 P C 0.724 178.182 177.300 0.263 0.000 1.266 847 P CA -0.423 62.848 63.100 0.287 0.000 0.793 847 P CB 0.584 32.414 31.700 0.216 0.000 1.074 848 L N -0.966 120.401 121.223 0.239 0.000 2.179 848 L HA 0.168 4.510 4.340 0.004 0.000 0.208 848 L C 1.103 178.053 176.870 0.134 0.000 1.096 848 L CA 0.967 55.909 54.840 0.170 0.000 0.779 848 L CB -0.410 41.715 42.059 0.111 0.000 0.922 848 L HN 0.353 nan 8.230 nan 0.000 0.443 849 A N -0.312 122.587 122.820 0.132 0.000 2.498 849 A HA 0.664 4.986 4.320 0.004 0.000 0.298 849 A C -0.993 176.658 177.584 0.112 0.000 1.075 849 A CA -0.474 51.626 52.037 0.104 0.000 0.714 849 A CB 1.315 20.363 19.000 0.079 0.000 1.299 849 A HN 0.096 nan 8.150 nan 0.000 0.407 850 E N 2.056 122.305 120.200 0.083 0.000 2.279 850 E HA 0.241 4.593 4.350 0.004 0.000 0.252 850 E C -0.929 175.672 176.600 0.002 0.000 0.894 850 E CA -0.917 55.514 56.400 0.052 0.000 0.785 850 E CB 1.001 30.745 29.700 0.075 0.000 1.237 850 E HN 0.669 nan 8.360 nan 0.000 0.418 851 N N 2.432 121.117 118.700 -0.025 0.000 2.701 851 N HA -0.292 4.450 4.740 0.004 0.000 0.252 851 N C 0.776 176.286 175.510 -0.001 0.000 1.002 851 N CA 1.418 54.453 53.050 -0.024 0.000 0.758 851 N CB -0.823 37.636 38.487 -0.048 0.000 0.937 851 N HN 1.061 nan 8.380 nan 0.000 0.538 852 G N -2.618 106.191 108.800 0.016 0.000 2.234 852 G HA2 -0.321 3.641 3.960 0.004 0.000 0.235 852 G HA3 -0.321 3.641 3.960 0.004 0.000 0.235 852 G C 0.015 174.934 174.900 0.032 0.000 0.997 852 G CA 0.089 45.203 45.100 0.023 0.000 0.623 852 G HN 0.414 nan 8.290 nan 0.000 0.514 853 V N 2.732 122.666 119.914 0.033 0.000 2.405 853 V HA 0.515 4.637 4.120 0.004 0.000 0.264 853 V C 1.246 177.374 176.094 0.057 0.000 1.048 853 V CA 0.125 62.449 62.300 0.040 0.000 0.966 853 V CB 0.788 32.632 31.823 0.035 0.000 1.015 853 V HN 0.598 nan 8.190 nan 0.000 0.477 854 R N 4.151 124.687 120.500 0.060 0.000 2.623 854 R HA 0.129 4.472 4.340 0.004 0.000 0.271 854 R C 0.838 177.186 176.300 0.080 0.000 1.043 854 R CA 0.230 56.376 56.100 0.076 0.000 1.083 854 R CB 0.861 31.209 30.300 0.080 0.000 0.974 854 R HN 0.876 nan 8.270 nan 0.000 0.436 855 Q N 1.055 120.913 119.800 0.097 0.000 2.477 855 Q HA 0.263 4.605 4.340 0.004 0.000 0.252 855 Q C 0.298 176.360 176.000 0.105 0.000 0.869 855 Q CA 0.534 56.395 55.803 0.097 0.000 0.969 855 Q CB 0.627 29.433 28.738 0.114 0.000 1.144 855 Q HN 0.616 nan 8.270 nan 0.000 0.577 856 C N 0.629 120.007 119.300 0.129 0.000 3.006 856 C HA 0.480 4.942 4.460 0.004 0.000 0.359 856 C C -1.064 174.029 174.990 0.173 0.000 1.103 856 C CA -1.109 57.997 59.018 0.148 0.000 1.286 856 C CB 0.301 28.159 27.740 0.197 0.000 1.694 856 C HN 0.473 nan 8.230 nan 0.000 0.511 857 Y N 4.594 124.931 120.300 0.062 0.000 2.480 857 Y HA 0.265 4.817 4.550 0.004 0.000 0.338 857 Y C 0.981 176.930 175.900 0.082 0.000 1.220 857 Y CA 0.505 58.648 58.100 0.072 0.000 1.430 857 Y CB 0.441 38.939 38.460 0.063 0.000 1.311 857 Y HN 0.811 nan 8.280 nan 0.000 0.575 858 H N 7.756 126.314 119.070 -0.854 0.000 3.392 858 H HA -0.043 4.515 4.556 0.004 0.000 0.253 858 H C -0.108 174.631 175.328 -0.982 0.000 1.682 858 H CA 0.209 55.647 56.048 -1.016 0.000 1.535 858 H CB -0.762 28.434 29.762 -0.944 0.000 1.823 858 H HN 0.907 nan 8.280 nan 0.000 0.576 859 Y N 2.145 122.307 120.300 -0.231 0.000 2.553 859 Y HA 0.114 4.666 4.550 0.003 0.000 0.303 859 Y C -0.275 175.873 175.900 0.414 0.000 1.194 859 Y CA -1.001 57.188 58.100 0.148 0.000 1.305 859 Y CB -0.607 37.825 38.460 -0.045 0.000 1.045 859 Y HN 0.327 nan 8.280 nan 0.000 0.514 860 W N -0.154 121.200 121.300 0.090 0.000 2.975 860 W HA 0.788 5.451 4.660 0.004 0.000 0.342 860 W C -3.222 173.548 176.519 0.419 0.000 1.168 860 W CA -3.152 54.340 57.345 0.245 0.000 1.141 860 W CB 0.737 30.202 29.460 0.008 0.000 1.445 860 W HN -0.344 nan 8.180 nan 0.000 0.560 861 P HA 0.237 nan 4.420 nan 0.000 0.292 861 P C 0.288 177.778 177.300 0.317 0.000 1.287 861 P CA 0.396 63.645 63.100 0.249 0.000 0.800 861 P CB 1.144 32.989 31.700 0.242 0.000 0.945 862 D N 0.858 121.309 120.400 0.084 0.000 2.277 862 D HA 0.174 4.817 4.640 0.004 0.000 0.208 862 D C 0.758 177.140 176.300 0.136 0.000 0.962 862 D CA 1.473 55.565 54.000 0.154 0.000 0.865 862 D CB 0.099 40.892 40.800 -0.011 0.000 0.939 862 D HN 0.694 nan 8.370 nan 0.000 0.510 863 E N -2.235 118.018 120.200 0.088 0.000 2.390 863 E HA 0.649 5.001 4.350 0.004 0.000 0.277 863 E C 0.813 177.453 176.600 0.066 0.000 0.939 863 E CA 0.013 56.453 56.400 0.068 0.000 0.769 863 E CB 0.770 30.486 29.700 0.027 0.000 1.251 863 E HN 1.520 nan 8.360 nan 0.000 0.450 864 G N 0.433 109.264 108.800 0.052 0.000 2.566 864 G HA2 -0.006 3.956 3.960 0.004 0.000 0.280 864 G HA3 -0.006 3.956 3.960 0.004 0.000 0.280 864 G C 0.803 175.746 174.900 0.072 0.000 1.225 864 G CA 0.585 45.709 45.100 0.040 0.000 0.966 864 G HN 1.750 nan 8.290 nan 0.000 0.560 865 S N 0.121 115.846 115.700 0.043 0.000 2.482 865 S HA 0.685 5.157 4.470 0.004 0.000 0.303 865 S C -0.475 174.125 174.600 -0.001 0.000 1.091 865 S CA -0.534 57.691 58.200 0.042 0.000 1.057 865 S CB 1.164 64.376 63.200 0.020 0.000 1.031 865 S HN 0.760 nan 8.310 nan 0.000 0.485 866 N N 1.987 120.675 118.700 -0.021 0.000 2.240 866 N HA 0.537 5.279 4.740 0.004 0.000 0.302 866 N C -1.690 173.646 175.510 -0.290 0.000 1.106 866 N CA -0.548 52.390 53.050 -0.187 0.000 0.778 866 N CB 1.680 40.014 38.487 -0.255 0.000 1.431 866 N HN 0.540 nan 8.380 nan 0.000 0.479 867 L N 2.392 123.393 121.223 -0.371 0.000 2.287 867 L HA 0.494 4.836 4.340 0.004 0.000 0.287 867 L C -1.541 175.106 176.870 -0.372 0.000 1.022 867 L CA -0.391 54.289 54.840 -0.267 0.000 0.814 867 L CB 0.311 42.282 42.059 -0.147 0.000 1.217 867 L HN 0.481 nan 8.230 nan 0.000 0.420 868 Y N 6.356 126.681 120.300 0.041 0.000 2.842 868 Y HA 0.413 4.965 4.550 0.004 0.000 0.334 868 Y C 0.637 176.606 175.900 0.116 0.000 1.019 868 Y CA -0.345 57.829 58.100 0.124 0.000 1.258 868 Y CB 0.025 38.643 38.460 0.263 0.000 1.106 868 Y HN 0.899 nan 8.280 nan 0.000 0.545 869 H N 1.472 120.491 119.070 -0.085 0.000 1.452 869 H HA -0.320 4.239 4.556 0.003 0.000 0.090 869 H C 0.833 176.038 175.328 -0.205 0.000 0.623 869 H CA 2.014 57.918 56.048 -0.240 0.000 1.901 869 H CB -1.038 28.516 29.762 -0.348 0.000 2.257 869 H HN 0.579 nan 8.280 nan 0.000 0.961 870 I N -1.204 118.927 120.570 -0.732 0.000 3.904 870 I HA 0.307 4.479 4.170 0.004 0.000 0.333 870 I C -0.519 175.154 176.117 -0.739 0.000 1.361 870 I CA -0.171 60.668 61.300 -0.768 0.000 1.116 870 I CB 0.155 37.585 38.000 -0.951 0.000 1.028 870 I HN 0.183 nan 8.210 nan 0.000 0.398 871 Y N 1.958 122.185 120.300 -0.122 0.000 2.478 871 Y HA 0.431 4.984 4.550 0.004 0.000 0.329 871 Y C 0.296 176.142 175.900 -0.091 0.000 0.967 871 Y CA -1.179 56.852 58.100 -0.115 0.000 1.255 871 Y CB 0.557 39.005 38.460 -0.020 0.000 1.103 871 Y HN 0.198 nan 8.280 nan 0.000 0.497 872 E N 3.185 123.389 120.200 0.007 0.000 2.257 872 E HA 0.376 4.728 4.350 0.004 0.000 0.278 872 E C -1.212 175.387 176.600 -0.001 0.000 1.049 872 E CA -0.294 56.103 56.400 -0.006 0.000 0.876 872 E CB 0.727 30.419 29.700 -0.013 0.000 1.035 872 E HN 0.392 nan 8.360 nan 0.000 0.419 873 V N 5.339 125.245 119.914 -0.013 0.000 2.347 873 V HA 0.253 4.375 4.120 0.004 0.000 0.280 873 V C -0.519 175.660 176.094 0.143 0.000 1.021 873 V CA -0.966 61.317 62.300 -0.028 0.000 0.847 873 V CB 1.318 32.997 31.823 -0.240 0.000 0.990 873 V HN 0.622 nan 8.190 nan 0.000 0.444 874 N N 3.451 122.279 118.700 0.213 0.000 2.400 874 N HA 0.520 5.263 4.740 0.004 0.000 0.288 874 N C -0.732 174.943 175.510 0.275 0.000 1.024 874 N CA -0.563 52.602 53.050 0.192 0.000 0.894 874 N CB 1.847 40.388 38.487 0.090 0.000 1.173 874 N HN 0.607 nan 8.380 nan 0.000 0.487 875 L N 3.559 124.919 121.223 0.229 0.000 2.342 875 L HA 0.228 4.570 4.340 0.004 0.000 0.285 875 L C 0.456 177.261 176.870 -0.109 0.000 1.095 875 L CA 0.216 55.099 54.840 0.072 0.000 0.843 875 L CB 0.211 42.353 42.059 0.138 0.000 1.201 875 L HN 0.463 nan 8.230 nan 0.000 0.445 876 V N 3.106 122.880 119.914 -0.234 0.000 2.302 876 V HA 0.078 4.200 4.120 0.004 0.000 0.243 876 V C 1.149 177.126 176.094 -0.196 0.000 1.036 876 V CA 1.423 63.542 62.300 -0.301 0.000 1.020 876 V CB -0.487 31.078 31.823 -0.430 0.000 0.657 876 V HN 0.936 nan 8.190 nan 0.000 0.453 877 S N -1.034 114.550 115.700 -0.193 0.000 2.752 877 S HA 0.668 5.140 4.470 0.004 0.000 0.284 877 S C -1.078 173.427 174.600 -0.158 0.000 1.189 877 S CA -0.653 57.466 58.200 -0.136 0.000 0.835 877 S CB 2.804 65.945 63.200 -0.098 0.000 1.192 877 S HN 0.414 nan 8.310 nan 0.000 0.506 878 E N 0.183 120.324 120.200 -0.099 0.000 2.415 878 E HA 0.226 4.578 4.350 0.004 0.000 0.302 878 E C -2.079 174.492 176.600 -0.047 0.000 0.907 878 E CA -0.486 55.861 56.400 -0.089 0.000 0.798 878 E CB 1.120 30.779 29.700 -0.068 0.000 1.315 878 E HN 0.764 nan 8.360 nan 0.000 0.396 879 H N 6.662 125.636 119.070 -0.159 0.000 2.587 879 H HA 0.364 4.922 4.556 0.003 0.000 0.325 879 H C -0.731 174.456 175.328 -0.236 0.000 1.012 879 H CA -0.607 55.296 56.048 -0.242 0.000 1.213 879 H CB 0.872 30.438 29.762 -0.327 0.000 1.431 879 H HN 0.537 nan 8.280 nan 0.000 0.492 880 I N 5.668 125.859 120.570 -0.632 0.000 2.291 880 I HA -0.060 4.112 4.170 0.004 0.000 0.290 880 I C 0.298 176.070 176.117 -0.574 0.000 1.050 880 I CA -0.227 60.821 61.300 -0.420 0.000 1.245 880 I CB 0.653 38.483 38.000 -0.283 0.000 1.405 880 I HN 0.684 nan 8.210 nan 0.000 0.478 881 W N 5.637 126.745 121.300 -0.321 0.000 2.407 881 W HA -0.040 4.623 4.660 0.005 0.000 0.305 881 W C 1.213 177.492 176.519 -0.400 0.000 1.196 881 W CA 0.710 57.875 57.345 -0.300 0.000 1.311 881 W CB 0.115 29.428 29.460 -0.246 0.000 1.135 881 W HN 0.658 nan 8.180 nan 0.000 0.514 882 C N -4.059 115.051 119.300 -0.316 0.000 3.284 882 C HA 0.671 5.134 4.460 0.004 0.000 0.348 882 C C 1.538 176.354 174.990 -0.291 0.000 1.448 882 C CA -0.293 58.542 59.018 -0.305 0.000 1.223 882 C CB 0.807 28.337 27.740 -0.349 0.000 1.588 882 C HN 0.315 nan 8.230 nan 0.000 0.451 883 E N 0.193 120.269 120.200 -0.207 0.000 2.147 883 E HA -0.242 4.110 4.350 0.004 0.000 0.199 883 E C 1.139 177.599 176.600 -0.235 0.000 1.005 883 E CA 2.586 58.883 56.400 -0.173 0.000 0.810 883 E CB -0.696 28.933 29.700 -0.117 0.000 0.736 883 E HN 0.846 nan 8.360 nan 0.000 0.460 884 D N -1.724 118.491 120.400 -0.308 0.000 2.327 884 D HA 0.215 4.857 4.640 0.004 0.000 0.205 884 D C 0.309 176.294 176.300 -0.526 0.000 0.989 884 D CA 0.671 54.386 54.000 -0.475 0.000 0.873 884 D CB 0.245 40.773 40.800 -0.454 0.000 0.955 884 D HN 0.614 nan 8.370 nan 0.000 0.515 885 F N -0.011 119.776 119.950 -0.273 0.000 2.668 885 F HA 0.612 5.140 4.527 0.001 0.000 0.309 885 F C -1.542 174.360 175.800 0.170 0.000 1.117 885 F CA -1.708 56.262 58.000 -0.050 0.000 0.951 885 F CB 0.831 39.987 39.000 0.260 0.000 1.323 885 F HN -0.257 nan 8.300 nan 0.000 0.451 886 L N 0.316 121.792 121.223 0.423 0.000 2.403 886 L HA 1.002 5.344 4.340 0.004 0.000 0.253 886 L C -1.646 175.453 176.870 0.382 0.000 1.045 886 L CA -1.393 53.646 54.840 0.332 0.000 0.845 886 L CB 1.712 43.827 42.059 0.092 0.000 1.447 886 L HN 0.583 nan 8.230 nan 0.000 0.411 887 V N 0.128 120.165 119.914 0.206 0.000 2.656 887 V HA 0.703 4.825 4.120 0.004 0.000 0.307 887 V C -0.370 175.655 176.094 -0.115 0.000 1.051 887 V CA -0.571 61.700 62.300 -0.048 0.000 0.893 887 V CB 1.658 33.392 31.823 -0.148 0.000 0.999 887 V HN 0.756 nan 8.190 nan 0.000 0.426 888 R N 1.770 122.138 120.500 -0.220 0.000 2.562 888 R HA 0.656 4.998 4.340 0.004 0.000 0.298 888 R C -0.637 175.401 176.300 -0.437 0.000 0.961 888 R CA -0.466 55.415 56.100 -0.365 0.000 0.881 888 R CB 2.141 32.129 30.300 -0.520 0.000 1.159 888 R HN 0.668 nan 8.270 nan 0.000 0.450 889 S N 3.117 118.547 115.700 -0.451 0.000 2.433 889 S HA 0.553 5.025 4.470 0.004 0.000 0.310 889 S C -1.047 173.323 174.600 -0.384 0.000 1.097 889 S CA -0.561 57.476 58.200 -0.271 0.000 1.103 889 S CB 0.251 63.383 63.200 -0.113 0.000 0.992 889 S HN 0.346 nan 8.310 nan 0.000 0.469 890 F N 3.471 123.519 119.950 0.163 0.000 2.507 890 F HA 0.540 5.069 4.527 0.003 0.000 0.327 890 F C -0.487 175.543 175.800 0.385 0.000 1.068 890 F CA -0.900 57.223 58.000 0.205 0.000 0.965 890 F CB 0.996 40.128 39.000 0.219 0.000 1.192 890 F HN 0.403 nan 8.300 nan 0.000 0.476 891 Y N 2.457 122.927 120.300 0.282 0.000 2.328 891 Y HA 0.530 5.082 4.550 0.003 0.000 0.337 891 Y C -0.520 175.491 175.900 0.185 0.000 1.008 891 Y CA -1.583 56.638 58.100 0.201 0.000 1.129 891 Y CB 1.500 40.044 38.460 0.140 0.000 1.185 891 Y HN 0.338 nan 8.280 nan 0.000 0.476 892 L N 4.977 126.398 121.223 0.330 0.000 2.316 892 L HA 0.496 4.838 4.340 0.004 0.000 0.280 892 L C -0.684 176.369 176.870 0.306 0.000 1.006 892 L CA -0.692 54.300 54.840 0.252 0.000 0.836 892 L CB 0.941 43.178 42.059 0.297 0.000 1.221 892 L HN 0.543 nan 8.230 nan 0.000 0.418 893 K N 3.804 124.300 120.400 0.159 0.000 2.235 893 K HA 0.346 4.668 4.320 0.004 0.000 0.266 893 K C -0.505 176.011 176.600 -0.140 0.000 0.980 893 K CA -0.580 55.742 56.287 0.058 0.000 0.849 893 K CB 0.790 33.318 32.500 0.046 0.000 1.098 893 K HN 0.624 nan 8.250 nan 0.000 0.445 894 N N 5.409 123.839 118.700 -0.450 0.000 2.402 894 N HA 0.036 4.778 4.740 0.004 0.000 0.252 894 N C 0.442 175.715 175.510 -0.395 0.000 1.118 894 N CA -0.057 52.585 53.050 -0.680 0.000 0.945 894 N CB 0.830 38.524 38.487 -1.321 0.000 1.147 894 N HN 0.618 nan 8.380 nan 0.000 0.495 895 L N 4.254 125.257 121.223 -0.367 0.000 2.291 895 L HA -0.114 4.229 4.340 0.004 0.000 0.214 895 L C 2.783 179.514 176.870 -0.232 0.000 1.120 895 L CA 1.647 56.336 54.840 -0.251 0.000 0.799 895 L CB -0.815 41.105 42.059 -0.232 0.000 0.925 895 L HN 0.751 nan 8.230 nan 0.000 0.446 896 Q N -0.724 118.900 119.800 -0.294 0.000 2.046 896 Q HA -0.194 4.148 4.340 0.004 0.000 0.200 896 Q C 2.211 178.135 176.000 -0.128 0.000 0.975 896 Q CA 2.215 57.896 55.803 -0.204 0.000 0.836 896 Q CB -1.421 27.187 28.738 -0.217 0.000 0.896 896 Q HN 0.614 nan 8.270 nan 0.000 0.428 897 T N -4.011 110.465 114.554 -0.130 0.000 3.040 897 T HA 0.190 4.543 4.350 0.004 0.000 0.250 897 T C 0.880 175.573 174.700 -0.011 0.000 1.058 897 T CA 0.581 62.660 62.100 -0.035 0.000 0.988 897 T CB 0.167 69.060 68.868 0.041 0.000 0.993 897 T HN 0.601 nan 8.240 nan 0.000 0.519 898 N N 1.159 119.829 118.700 -0.050 0.000 2.800 898 N HA -0.165 4.577 4.740 0.004 0.000 0.250 898 N C -0.696 174.840 175.510 0.043 0.000 1.078 898 N CA 0.874 53.915 53.050 -0.014 0.000 0.804 898 N CB -1.510 36.976 38.487 -0.001 0.000 1.135 898 N HN 0.791 nan 8.380 nan 0.000 0.565 899 E N -0.581 119.675 120.200 0.094 0.000 2.318 899 E HA 0.482 4.834 4.350 0.004 0.000 0.265 899 E C -0.342 176.425 176.600 0.278 0.000 1.069 899 E CA -0.084 56.462 56.400 0.243 0.000 0.893 899 E CB 0.952 30.952 29.700 0.500 0.000 1.076 899 E HN 0.134 nan 8.360 nan 0.000 0.414 900 T N 2.026 116.735 114.554 0.259 0.000 3.011 900 T HA 0.349 4.701 4.350 0.004 0.000 0.303 900 T C -0.816 173.966 174.700 0.136 0.000 0.997 900 T CA -0.758 61.469 62.100 0.211 0.000 1.007 900 T CB 0.768 69.675 68.868 0.065 0.000 1.017 900 T HN 0.278 nan 8.240 nan 0.000 0.443 901 R N 1.456 122.076 120.500 0.201 0.000 2.778 901 R HA 0.648 4.991 4.340 0.004 0.000 0.277 901 R C -0.509 175.835 176.300 0.074 0.000 0.977 901 R CA -0.939 55.201 56.100 0.067 0.000 0.950 901 R CB 1.519 31.827 30.300 0.013 0.000 1.165 901 R HN 0.421 nan 8.270 nan 0.000 0.474 902 T N 1.901 116.475 114.554 0.033 0.000 2.749 902 T HA 0.243 4.595 4.350 0.004 0.000 0.295 902 T C -0.139 174.684 174.700 0.206 0.000 0.936 902 T CA -0.337 61.851 62.100 0.147 0.000 1.060 902 T CB 0.868 69.801 68.868 0.107 0.000 0.904 902 T HN 0.137 nan 8.240 nan 0.000 0.500 903 V N 4.333 124.441 119.914 0.322 0.000 2.417 903 V HA 0.405 4.527 4.120 0.004 0.000 0.291 903 V C 0.410 176.735 176.094 0.384 0.000 1.024 903 V CA -0.744 61.767 62.300 0.352 0.000 0.861 903 V CB 1.882 33.975 31.823 0.451 0.000 0.985 903 V HN 0.895 nan 8.190 nan 0.000 0.436 904 T N 5.067 119.802 114.554 0.301 0.000 2.771 904 T HA 0.356 4.708 4.350 0.004 0.000 0.281 904 T C -0.379 174.457 174.700 0.227 0.000 0.982 904 T CA -0.231 61.989 62.100 0.200 0.000 0.978 904 T CB 1.095 70.060 68.868 0.162 0.000 0.930 904 T HN 0.715 nan 8.240 nan 0.000 0.447 905 Q N 3.328 123.202 119.800 0.123 0.000 2.347 905 Q HA 0.396 4.738 4.340 0.004 0.000 0.262 905 Q C -1.441 174.555 176.000 -0.007 0.000 0.980 905 Q CA -0.619 55.286 55.803 0.171 0.000 0.867 905 Q CB 0.510 29.404 28.738 0.259 0.000 1.242 905 Q HN 0.534 nan 8.270 nan 0.000 0.453 906 F N 3.069 123.125 119.950 0.177 0.000 2.391 906 F HA 0.248 4.777 4.527 0.004 0.000 0.359 906 F C 0.169 176.256 175.800 0.477 0.000 1.122 906 F CA -0.354 57.806 58.000 0.265 0.000 1.120 906 F CB 0.855 39.844 39.000 -0.018 0.000 1.142 906 F HN 0.526 nan 8.300 nan 0.000 0.483 907 H N 4.725 124.101 119.070 0.510 0.000 2.638 907 H HA 0.277 4.835 4.556 0.004 0.000 0.317 907 H C -1.296 174.230 175.328 0.330 0.000 1.006 907 H CA -0.901 55.331 56.048 0.308 0.000 1.222 907 H CB 0.790 30.609 29.762 0.096 0.000 1.419 907 H HN 0.573 nan 8.280 nan 0.000 0.489 908 F N 6.226 126.241 119.950 0.107 0.000 2.411 908 F HA 0.192 4.720 4.527 0.002 0.000 0.350 908 F C -0.103 175.587 175.800 -0.183 0.000 1.114 908 F CA -0.408 57.434 58.000 -0.263 0.000 1.135 908 F CB 0.824 39.317 39.000 -0.844 0.000 1.120 908 F HN 0.572 nan 8.300 nan 0.000 0.495 909 L N 3.420 124.329 121.223 -0.522 0.000 2.616 909 L HA 0.189 4.531 4.340 0.004 0.000 0.229 909 L C 0.960 177.601 176.870 -0.382 0.000 1.110 909 L CA 0.230 54.820 54.840 -0.417 0.000 0.884 909 L CB 0.004 41.823 42.059 -0.401 0.000 1.115 909 L HN 0.499 nan 8.230 nan 0.000 0.481 910 S N -0.753 114.651 115.700 -0.494 0.000 2.664 910 S HA 0.133 4.605 4.470 0.004 0.000 0.245 910 S C -0.466 173.880 174.600 -0.424 0.000 1.019 910 S CA -0.412 57.476 58.200 -0.520 0.000 0.996 910 S CB 0.081 63.061 63.200 -0.366 0.000 0.878 910 S HN 0.320 nan 8.310 nan 0.000 0.493 911 W N 3.033 124.108 121.300 -0.375 0.000 2.298 911 W HA 0.491 5.156 4.660 0.008 0.000 0.327 911 W C -1.693 174.642 176.519 -0.306 0.000 0.988 911 W CA -2.147 55.044 57.345 -0.257 0.000 1.448 911 W CB -0.318 29.096 29.460 -0.076 0.000 1.243 911 W HN 0.101 nan 8.180 nan 0.000 0.388 912 Y N 2.822 123.324 120.300 0.337 0.000 2.301 912 Y HA 0.094 4.646 4.550 0.004 0.000 0.325 912 Y C 1.089 177.063 175.900 0.125 0.000 1.203 912 Y CA -0.464 57.738 58.100 0.170 0.000 1.255 912 Y CB 0.256 38.783 38.460 0.111 0.000 1.232 912 Y HN 0.253 nan 8.280 nan 0.000 0.501 913 D N 2.001 122.535 120.400 0.223 0.000 2.752 913 D HA -0.147 4.495 4.640 0.004 0.000 0.225 913 D C 0.371 176.735 176.300 0.107 0.000 1.104 913 D CA 0.825 54.886 54.000 0.102 0.000 0.832 913 D CB 0.258 41.112 40.800 0.090 0.000 1.161 913 D HN 0.663 nan 8.370 nan 0.000 0.505 914 R N 0.628 121.168 120.500 0.067 0.000 3.863 914 R HA -0.181 4.162 4.340 0.004 0.000 0.313 914 R C 0.679 177.050 176.300 0.119 0.000 1.202 914 R CA 1.019 57.169 56.100 0.083 0.000 0.852 914 R CB -1.687 28.656 30.300 0.071 0.000 1.292 914 R HN 0.529 nan 8.270 nan 0.000 0.519 915 G N -0.889 108.021 108.800 0.184 0.000 3.222 915 G HA2 0.748 4.710 3.960 0.004 0.000 0.263 915 G HA3 0.748 4.710 3.960 0.004 0.000 0.263 915 G C -0.605 174.455 174.900 0.267 0.000 1.312 915 G CA -0.053 45.160 45.100 0.190 0.000 0.934 915 G HN 0.396 nan 8.290 nan 0.000 0.577 916 V N -2.853 117.072 119.914 0.018 0.000 2.962 916 V HA 0.789 4.911 4.120 0.004 0.000 0.313 916 V C -2.832 172.880 176.094 -0.636 0.000 1.099 916 V CA -2.376 59.646 62.300 -0.464 0.000 0.971 916 V CB 1.613 33.091 31.823 -0.575 0.000 1.028 916 V HN 0.557 nan 8.190 nan 0.000 0.430 917 P HA 0.224 nan 4.420 nan 0.000 0.269 917 P C 0.904 177.969 177.300 -0.391 0.000 1.215 917 P CA 0.322 63.029 63.100 -0.655 0.000 0.780 917 P CB 0.770 32.031 31.700 -0.733 0.000 0.898 918 S N -0.424 115.182 115.700 -0.157 0.000 2.414 918 S HA -0.020 4.452 4.470 0.004 0.000 0.227 918 S C 0.965 175.547 174.600 -0.030 0.000 1.022 918 S CA 0.467 58.625 58.200 -0.071 0.000 0.958 918 S CB -0.298 62.893 63.200 -0.015 0.000 0.797 918 S HN 0.481 nan 8.310 nan 0.000 0.493 919 S N 1.447 117.145 115.700 -0.003 0.000 2.474 919 S HA 0.468 4.940 4.470 0.004 0.000 0.321 919 S C 0.988 175.646 174.600 0.096 0.000 1.080 919 S CA -0.169 58.063 58.200 0.054 0.000 1.106 919 S CB 1.456 64.701 63.200 0.075 0.000 0.984 919 S HN 0.425 nan 8.310 nan 0.000 0.464 920 S N 4.298 120.085 115.700 0.145 0.000 2.402 920 S HA -0.119 4.353 4.470 0.004 0.000 0.229 920 S C 2.124 176.776 174.600 0.086 0.000 1.021 920 S CA 1.068 59.378 58.200 0.182 0.000 0.974 920 S CB -0.402 62.851 63.200 0.088 0.000 0.800 920 S HN 0.624 nan 8.310 nan 0.000 0.484 921 R N 0.866 121.413 120.500 0.079 0.000 2.105 921 R HA 0.036 4.378 4.340 0.004 0.000 0.239 921 R C 2.727 179.113 176.300 0.143 0.000 1.135 921 R CA 1.860 58.008 56.100 0.080 0.000 0.967 921 R CB -1.798 28.545 30.300 0.072 0.000 0.861 921 R HN 0.744 nan 8.270 nan 0.000 0.442 922 S N 0.354 116.181 115.700 0.212 0.000 2.348 922 S HA -0.066 4.406 4.470 0.004 0.000 0.221 922 S C 1.774 176.610 174.600 0.395 0.000 1.033 922 S CA 1.405 59.837 58.200 0.388 0.000 1.010 922 S CB -0.469 62.992 63.200 0.435 0.000 0.891 922 S HN 0.335 nan 8.310 nan 0.000 0.442 923 L N 1.866 123.222 121.223 0.222 0.000 2.079 923 L HA -0.027 4.316 4.340 0.004 0.000 0.210 923 L C 1.906 178.809 176.870 0.054 0.000 1.081 923 L CA 1.569 56.354 54.840 -0.091 0.000 0.752 923 L CB -0.794 41.075 42.059 -0.317 0.000 0.896 923 L HN 0.317 nan 8.230 nan 0.000 0.433 924 L N -1.121 120.125 121.223 0.038 0.000 2.072 924 L HA -0.179 4.164 4.340 0.004 0.000 0.205 924 L C 2.248 179.114 176.870 -0.006 0.000 1.079 924 L CA 1.466 56.302 54.840 -0.006 0.000 0.752 924 L CB -0.607 41.431 42.059 -0.036 0.000 0.906 924 L HN 0.262 nan 8.230 nan 0.000 0.436 925 D N -0.127 120.295 120.400 0.036 0.000 2.144 925 D HA -0.253 4.389 4.640 0.004 0.000 0.200 925 D C 1.999 178.197 176.300 -0.170 0.000 0.978 925 D CA 0.971 54.972 54.000 0.001 0.000 0.833 925 D CB -0.005 40.883 40.800 0.147 0.000 0.961 925 D HN 0.237 nan 8.370 nan 0.000 0.470 926 F N 1.179 120.832 119.950 -0.494 0.000 2.134 926 F HA -0.085 4.443 4.527 0.002 0.000 0.299 926 F C 2.363 177.941 175.800 -0.370 0.000 1.097 926 F CA 1.643 59.144 58.000 -0.830 0.000 1.264 926 F CB -0.282 38.295 39.000 -0.705 0.000 1.001 926 F HN -0.167 nan 8.300 nan 0.000 0.479 927 R N 0.607 121.060 120.500 -0.078 0.000 2.083 927 R HA -0.177 4.165 4.340 0.004 0.000 0.237 927 R C 2.436 178.587 176.300 -0.248 0.000 1.137 927 R CA 1.874 57.917 56.100 -0.095 0.000 0.951 927 R CB -0.411 29.880 30.300 -0.015 0.000 0.851 927 R HN 0.263 nan 8.270 nan 0.000 0.434 928 R N -0.021 120.357 120.500 -0.202 0.000 2.105 928 R HA -0.120 4.222 4.340 0.004 0.000 0.239 928 R C 2.479 178.635 176.300 -0.240 0.000 1.135 928 R CA 1.868 57.859 56.100 -0.182 0.000 0.967 928 R CB -0.073 30.150 30.300 -0.129 0.000 0.861 928 R HN 0.106 nan 8.270 nan 0.000 0.442 929 K N 0.063 120.258 120.400 -0.343 0.000 2.062 929 K HA -0.016 4.306 4.320 0.004 0.000 0.205 929 K C 2.243 178.522 176.600 -0.534 0.000 1.051 929 K CA 1.073 57.166 56.287 -0.324 0.000 0.941 929 K CB -0.725 31.598 32.500 -0.296 0.000 0.719 929 K HN 0.059 nan 8.250 nan 0.000 0.440 930 V N 2.694 122.019 119.914 -0.982 0.000 2.278 930 V HA -0.304 3.818 4.120 0.004 0.000 0.251 930 V C 1.941 177.683 176.094 -0.587 0.000 1.062 930 V CA 2.096 63.593 62.300 -1.338 0.000 1.038 930 V CB -0.596 30.629 31.823 -0.997 0.000 0.646 930 V HN 0.463 nan 8.190 nan 0.000 0.447 931 N N -0.594 117.914 118.700 -0.320 0.000 2.395 931 N HA -0.085 4.657 4.740 0.004 0.000 0.175 931 N C 1.886 177.371 175.510 -0.043 0.000 1.029 931 N CA 1.005 53.991 53.050 -0.107 0.000 0.897 931 N CB -0.145 38.291 38.487 -0.085 0.000 0.991 931 N HN 0.401 nan 8.380 nan 0.000 0.441 932 K N 0.745 121.100 120.400 -0.076 0.000 2.209 932 K HA -0.020 4.302 4.320 0.004 0.000 0.204 932 K C 2.216 178.833 176.600 0.027 0.000 1.048 932 K CA 0.843 57.117 56.287 -0.022 0.000 0.940 932 K CB -0.943 31.544 32.500 -0.022 0.000 0.729 932 K HN 0.491 nan 8.250 nan 0.000 0.451 933 C N -0.668 118.661 119.300 0.048 0.000 2.507 933 C HA 0.231 4.693 4.460 0.004 0.000 0.280 933 C C 2.265 177.337 174.990 0.135 0.000 1.345 933 C CA 0.615 59.719 59.018 0.144 0.000 1.736 933 C CB -1.138 26.803 27.740 0.336 0.000 2.060 933 C HN 0.730 nan 8.230 nan 0.000 0.498 934 Y N 2.428 122.705 120.300 -0.039 0.000 2.314 934 Y HA 0.195 4.747 4.550 0.003 0.000 0.293 934 Y C 1.710 177.584 175.900 -0.044 0.000 1.129 934 Y CA 1.715 59.789 58.100 -0.043 0.000 1.201 934 Y CB -0.714 37.692 38.460 -0.090 0.000 0.999 934 Y HN 0.352 nan 8.280 nan 0.000 0.541 935 R N 1.413 121.885 120.500 -0.047 0.000 2.446 935 R HA 0.452 4.794 4.340 0.004 0.000 0.314 935 R C 0.214 176.418 176.300 -0.160 0.000 1.003 935 R CA 0.505 56.536 56.100 -0.116 0.000 1.018 935 R CB -1.196 29.081 30.300 -0.039 0.000 0.945 935 R HN 0.566 nan 8.270 nan 0.000 0.419 936 G N 1.997 110.661 108.800 -0.227 0.000 2.617 936 G HA2 0.669 4.632 3.960 0.004 0.000 0.306 936 G HA3 0.669 4.632 3.960 0.004 0.000 0.306 936 G C -0.720 173.915 174.900 -0.441 0.000 1.360 936 G CA -0.687 44.200 45.100 -0.354 0.000 0.983 936 G HN 0.613 nan 8.290 nan 0.000 0.496 937 R N 1.085 121.136 120.500 -0.748 0.000 2.725 937 R HA 0.631 4.973 4.340 0.004 0.000 0.277 937 R C 1.049 177.156 176.300 -0.323 0.000 0.987 937 R CA -0.114 55.670 56.100 -0.528 0.000 0.901 937 R CB 1.786 31.739 30.300 -0.578 0.000 1.207 937 R HN 0.651 nan 8.270 nan 0.000 0.463 938 S N 1.603 117.208 115.700 -0.158 0.000 2.348 938 S HA -0.104 4.368 4.470 0.004 0.000 0.221 938 S C 1.272 175.869 174.600 -0.005 0.000 1.033 938 S CA 1.448 59.607 58.200 -0.069 0.000 1.010 938 S CB -0.710 62.453 63.200 -0.061 0.000 0.891 938 S HN 0.811 nan 8.310 nan 0.000 0.442 939 C N 2.168 121.467 119.300 -0.001 0.000 2.702 939 C HA 0.539 5.001 4.460 0.004 0.000 0.411 939 C C -2.334 172.729 174.990 0.121 0.000 1.286 939 C CA -2.256 56.782 59.018 0.034 0.000 1.979 939 C CB -0.012 27.733 27.740 0.008 0.000 2.728 939 C HN 0.474 nan 8.230 nan 0.000 0.652 940 P HA 0.268 nan 4.420 nan 0.000 0.271 940 P C -0.325 176.944 177.300 -0.052 0.000 1.216 940 P CA 0.057 63.141 63.100 -0.027 0.000 0.776 940 P CB 0.441 32.122 31.700 -0.032 0.000 0.881 941 I N 3.380 123.818 120.570 -0.220 0.000 2.533 941 I HA 0.117 4.289 4.170 0.004 0.000 0.284 941 I C 0.973 177.091 176.117 0.002 0.000 1.109 941 I CA -0.195 61.000 61.300 -0.175 0.000 1.412 941 I CB 0.172 37.970 38.000 -0.338 0.000 1.396 941 I HN 0.129 nan 8.210 nan 0.000 0.543 942 I N 7.529 128.116 120.570 0.028 0.000 2.291 942 I HA 0.181 4.354 4.170 0.004 0.000 0.292 942 I C -0.341 175.842 176.117 0.110 0.000 1.064 942 I CA -0.389 60.940 61.300 0.049 0.000 1.269 942 I CB 0.874 38.861 38.000 -0.022 0.000 1.418 942 I HN 0.212 nan 8.210 nan 0.000 0.485 943 V N 7.092 127.068 119.914 0.103 0.000 2.370 943 V HA 0.373 4.495 4.120 0.004 0.000 0.283 943 V C 0.045 176.177 176.094 0.063 0.000 1.023 943 V CA -0.486 61.844 62.300 0.050 0.000 0.857 943 V CB 1.202 33.042 31.823 0.028 0.000 0.985 943 V HN 0.703 nan 8.190 nan 0.000 0.443 944 H N 3.577 122.630 119.070 -0.028 0.000 2.928 944 H HA 0.700 5.259 4.556 0.004 0.000 0.371 944 H C -0.288 174.989 175.328 -0.086 0.000 1.186 944 H CA -0.241 55.771 56.048 -0.059 0.000 1.134 944 H CB 1.954 31.678 29.762 -0.064 0.000 1.824 944 H HN 0.730 nan 8.280 nan 0.000 0.554 945 C N 0.561 119.855 119.300 -0.011 0.000 3.434 945 C HA 0.506 4.968 4.460 0.004 0.000 0.092 945 C C 1.697 176.734 174.990 0.078 0.000 2.605 945 C CA 0.834 59.811 59.018 -0.069 0.000 1.038 945 C CB 0.920 28.533 27.740 -0.211 0.000 1.964 945 C HN 0.786 nan 8.230 nan 0.000 0.554 946 S N 1.723 117.424 115.700 0.002 0.000 3.214 946 S HA 0.123 4.595 4.470 0.004 0.000 0.182 946 S C 1.154 175.754 174.600 0.001 0.000 0.728 946 S CA 1.089 59.300 58.200 0.018 0.000 0.814 946 S CB -0.634 62.568 63.200 0.003 0.000 0.859 946 S HN 0.773 nan 8.310 nan 0.000 0.647 947 D N 0.495 120.884 120.400 -0.018 0.000 2.348 947 D HA 0.182 4.825 4.640 0.004 0.000 0.216 947 D C 1.288 177.566 176.300 -0.038 0.000 0.970 947 D CA 1.073 55.058 54.000 -0.025 0.000 0.889 947 D CB -1.012 39.773 40.800 -0.025 0.000 0.912 947 D HN 0.778 nan 8.370 nan 0.000 0.524 948 G N -0.643 108.132 108.800 -0.041 0.000 2.198 948 G HA2 -0.168 3.794 3.960 0.004 0.000 0.260 948 G HA3 -0.168 3.794 3.960 0.004 0.000 0.260 948 G C 0.782 175.643 174.900 -0.066 0.000 1.025 948 G CA 0.691 45.763 45.100 -0.046 0.000 0.769 948 G HN 0.866 nan 8.290 nan 0.000 0.507 949 A N -1.314 121.464 122.820 -0.069 0.000 1.935 949 A HA 0.692 5.014 4.320 0.004 0.000 0.202 949 A C 2.355 179.910 177.584 -0.048 0.000 1.772 949 A CA 1.391 53.396 52.037 -0.054 0.000 1.013 949 A CB -0.689 18.287 19.000 -0.040 0.000 1.077 949 A HN 1.416 nan 8.150 nan 0.000 0.565 950 G N 0.227 108.991 108.800 -0.060 0.000 2.505 950 G HA2 -0.133 3.829 3.960 0.004 0.000 0.214 950 G HA3 -0.133 3.829 3.960 0.004 0.000 0.214 950 G C 1.679 176.508 174.900 -0.118 0.000 1.237 950 G CA 1.000 46.077 45.100 -0.039 0.000 0.802 950 G HN 0.442 nan 8.290 nan 0.000 0.549 951 R N 0.141 120.428 120.500 -0.355 0.000 2.062 951 R HA 0.065 4.408 4.340 0.004 0.000 0.229 951 R C 3.059 179.017 176.300 -0.570 0.000 1.128 951 R CA 1.171 56.764 56.100 -0.845 0.000 0.960 951 R CB -0.471 28.980 30.300 -1.415 0.000 0.855 951 R HN 0.270 nan 8.270 nan 0.000 0.432 952 S N 0.163 115.653 115.700 -0.351 0.000 2.387 952 S HA -0.151 4.321 4.470 0.004 0.000 0.230 952 S C 1.946 176.505 174.600 -0.067 0.000 1.035 952 S CA 1.532 59.624 58.200 -0.180 0.000 1.014 952 S CB -0.406 62.716 63.200 -0.130 0.000 0.836 952 S HN 0.643 nan 8.310 nan 0.000 0.466 953 G N 0.535 109.302 108.800 -0.053 0.000 2.430 953 G HA2 -0.102 3.860 3.960 0.004 0.000 0.216 953 G HA3 -0.102 3.860 3.960 0.004 0.000 0.216 953 G C 1.408 176.350 174.900 0.071 0.000 1.146 953 G CA 1.157 46.254 45.100 -0.005 0.000 0.793 953 G HN 0.491 nan 8.290 nan 0.000 0.537 954 T N -0.088 114.561 114.554 0.157 0.000 2.821 954 T HA -0.122 4.230 4.350 0.004 0.000 0.267 954 T C 1.915 176.797 174.700 0.303 0.000 1.046 954 T CA 1.094 63.380 62.100 0.310 0.000 1.139 954 T CB -0.264 68.950 68.868 0.577 0.000 0.871 954 T HN 0.337 nan 8.240 nan 0.000 0.454 955 Y N 2.056 122.473 120.300 0.195 0.000 2.114 955 Y HA -0.162 4.390 4.550 0.004 0.000 0.284 955 Y C 2.330 178.213 175.900 -0.028 0.000 1.143 955 Y CA 0.921 59.106 58.100 0.142 0.000 1.135 955 Y CB -0.688 37.833 38.460 0.102 0.000 0.980 955 Y HN -0.040 nan 8.280 nan 0.000 0.499 956 V N 0.337 120.184 119.914 -0.113 0.000 2.287 956 V HA -0.316 3.806 4.120 0.004 0.000 0.248 956 V C 2.395 178.324 176.094 -0.275 0.000 1.053 956 V CA 1.855 63.908 62.300 -0.412 0.000 1.027 956 V CB -1.176 30.343 31.823 -0.506 0.000 0.646 956 V HN 0.500 nan 8.190 nan 0.000 0.447 957 L N 0.138 121.289 121.223 -0.121 0.000 1.989 957 L HA -0.182 4.161 4.340 0.004 0.000 0.211 957 L C 2.218 179.031 176.870 -0.095 0.000 1.071 957 L CA 1.998 56.810 54.840 -0.048 0.000 0.749 957 L CB -0.624 41.475 42.059 0.067 0.000 0.890 957 L HN 0.230 nan 8.230 nan 0.000 0.431 958 I N -0.297 120.195 120.570 -0.129 0.000 2.264 958 I HA -0.297 3.876 4.170 0.004 0.000 0.248 958 I C 2.156 178.128 176.117 -0.242 0.000 1.111 958 I CA 1.791 62.971 61.300 -0.199 0.000 1.382 958 I CB -0.395 37.464 38.000 -0.234 0.000 1.060 958 I HN 0.429 nan 8.210 nan 0.000 0.418 959 D N 0.395 120.602 120.400 -0.322 0.000 2.183 959 D HA -0.117 4.526 4.640 0.004 0.000 0.205 959 D C 2.300 178.532 176.300 -0.113 0.000 0.962 959 D CA 1.104 54.928 54.000 -0.293 0.000 0.849 959 D CB 0.059 40.598 40.800 -0.434 0.000 0.978 959 D HN 0.152 nan 8.370 nan 0.000 0.488 960 M N -0.417 119.143 119.600 -0.067 0.000 2.229 960 M HA -0.103 4.380 4.480 0.004 0.000 0.264 960 M C 1.881 178.157 176.300 -0.040 0.000 1.063 960 M CA 0.734 56.037 55.300 0.005 0.000 1.114 960 M CB 0.219 32.839 32.600 0.034 0.000 1.387 960 M HN 0.009 nan 8.290 nan 0.000 0.420 961 V N 0.182 120.047 119.914 -0.081 0.000 2.407 961 V HA -0.189 3.933 4.120 0.004 0.000 0.245 961 V C 2.147 178.180 176.094 -0.103 0.000 1.041 961 V CA 1.229 63.469 62.300 -0.100 0.000 1.040 961 V CB -0.493 31.255 31.823 -0.125 0.000 0.671 961 V HN 0.434 nan 8.190 nan 0.000 0.455 962 L N 0.348 121.505 121.223 -0.111 0.000 2.141 962 L HA -0.138 4.204 4.340 0.004 0.000 0.209 962 L C 2.423 179.246 176.870 -0.079 0.000 1.094 962 L CA 1.215 55.993 54.840 -0.103 0.000 0.763 962 L CB -0.699 41.288 42.059 -0.120 0.000 0.908 962 L HN 0.362 nan 8.230 nan 0.000 0.437 963 N N 0.628 119.289 118.700 -0.065 0.000 2.149 963 N HA -0.200 4.542 4.740 0.004 0.000 0.188 963 N C 2.080 177.565 175.510 -0.042 0.000 1.019 963 N CA 1.882 54.906 53.050 -0.044 0.000 0.857 963 N CB -0.336 38.139 38.487 -0.020 0.000 0.997 963 N HN 0.363 nan 8.380 nan 0.000 0.426 964 K N 1.306 121.677 120.400 -0.049 0.000 2.097 964 K HA 0.018 4.341 4.320 0.004 0.000 0.205 964 K C 1.991 178.557 176.600 -0.056 0.000 1.050 964 K CA 1.404 57.659 56.287 -0.052 0.000 0.938 964 K CB -0.740 31.720 32.500 -0.067 0.000 0.718 964 K HN 0.277 nan 8.250 nan 0.000 0.442 965 M N 0.108 119.669 119.600 -0.065 0.000 2.117 965 M HA -0.070 4.412 4.480 0.004 0.000 0.262 965 M C 2.548 178.818 176.300 -0.051 0.000 1.065 965 M CA 1.736 57.000 55.300 -0.061 0.000 1.114 965 M CB -0.224 32.333 32.600 -0.071 0.000 1.361 965 M HN 0.416 nan 8.290 nan 0.000 0.408 966 A N 1.268 124.057 122.820 -0.051 0.000 1.997 966 A HA -0.203 4.119 4.320 0.004 0.000 0.221 966 A C 1.351 178.913 177.584 -0.035 0.000 1.172 966 A CA 2.076 54.087 52.037 -0.043 0.000 0.645 966 A CB -0.598 18.378 19.000 -0.041 0.000 0.813 966 A HN 0.704 nan 8.150 nan 0.000 0.454 967 K N -1.368 119.012 120.400 -0.034 0.000 2.954 967 K HA 0.474 4.796 4.320 0.004 0.000 0.171 967 K C 0.434 177.017 176.600 -0.029 0.000 1.079 967 K CA -0.161 56.109 56.287 -0.028 0.000 0.908 967 K CB -0.247 32.238 32.500 -0.025 0.000 1.142 967 K HN 0.733 nan 8.250 nan 0.000 0.613 971 E N 0.197 120.377 120.200 -0.034 0.000 2.222 971 E HA 0.744 5.096 4.350 0.004 0.000 0.272 971 E C -0.021 176.528 176.600 -0.085 0.000 0.982 971 E CA -0.310 56.067 56.400 -0.039 0.000 0.842 971 E CB 0.984 30.666 29.700 -0.031 0.000 1.144 971 E HN 1.772 nan 8.360 nan 0.000 0.397 972 I N -0.989 119.507 120.570 -0.123 0.000 2.512 972 I HA 0.715 4.887 4.170 0.004 0.000 0.287 972 I C -1.254 174.611 176.117 -0.420 0.000 1.069 972 I CA -1.119 60.019 61.300 -0.270 0.000 1.056 972 I CB 1.476 39.276 38.000 -0.333 0.000 1.229 972 I HN 0.630 nan 8.210 nan 0.000 0.429 973 D N 4.175 124.344 120.400 -0.386 0.000 2.358 973 D HA 0.503 5.146 4.640 0.004 0.000 0.253 973 D C 0.865 176.989 176.300 -0.294 0.000 1.288 973 D CA -0.434 53.356 54.000 -0.349 0.000 0.950 973 D CB 1.582 42.316 40.800 -0.109 0.000 1.197 973 D HN 0.622 nan 8.370 nan 0.000 0.550 974 I N 1.770 122.097 120.570 -0.404 0.000 2.252 974 I HA -0.200 3.972 4.170 0.004 0.000 0.245 974 I C 2.388 178.588 176.117 0.138 0.000 1.102 974 I CA 0.909 62.155 61.300 -0.089 0.000 1.385 974 I CB -0.092 37.897 38.000 -0.018 0.000 1.064 974 I HN 0.371 nan 8.210 nan 0.000 0.414 975 A N 1.003 123.952 122.820 0.215 0.000 1.908 975 A HA -0.183 4.139 4.320 0.004 0.000 0.218 975 A C 2.541 180.101 177.584 -0.041 0.000 1.181 975 A CA 2.015 54.129 52.037 0.128 0.000 0.627 975 A CB -0.762 18.311 19.000 0.121 0.000 0.818 975 A HN 0.445 nan 8.150 nan 0.000 0.445 976 A N -1.463 121.331 122.820 -0.044 0.000 1.969 976 A HA -0.025 4.297 4.320 0.004 0.000 0.218 976 A C 2.260 179.807 177.584 -0.062 0.000 1.169 976 A CA 2.090 54.077 52.037 -0.084 0.000 0.635 976 A CB -1.076 17.883 19.000 -0.068 0.000 0.810 976 A HN 0.410 nan 8.150 nan 0.000 0.445 977 T N 0.012 114.545 114.554 -0.036 0.000 2.821 977 T HA -0.095 4.257 4.350 0.004 0.000 0.267 977 T C 1.761 176.489 174.700 0.048 0.000 1.046 977 T CA 1.429 63.535 62.100 0.010 0.000 1.139 977 T CB -0.257 68.603 68.868 -0.014 0.000 0.871 977 T HN 0.284 nan 8.240 nan 0.000 0.454 978 L N 1.361 122.594 121.223 0.017 0.000 2.141 978 L HA 0.051 4.393 4.340 0.004 0.000 0.209 978 L C 2.183 179.000 176.870 -0.089 0.000 1.094 978 L CA 1.662 56.497 54.840 -0.008 0.000 0.763 978 L CB -0.621 41.426 42.059 -0.020 0.000 0.908 978 L HN 0.251 nan 8.230 nan 0.000 0.437 979 E N -1.422 118.656 120.200 -0.203 0.000 2.051 979 E HA -0.306 4.046 4.350 0.004 0.000 0.192 979 E C 2.106 178.698 176.600 -0.013 0.000 0.991 979 E CA 1.294 57.475 56.400 -0.364 0.000 0.799 979 E CB -0.283 29.017 29.700 -0.666 0.000 0.748 979 E HN 0.558 nan 8.360 nan 0.000 0.449 980 H N 0.964 120.000 119.070 -0.056 0.000 2.357 980 H HA -0.154 4.404 4.556 0.003 0.000 0.296 980 H C 1.925 177.284 175.328 0.052 0.000 1.108 980 H CA 1.616 57.675 56.048 0.017 0.000 1.273 980 H CB -0.281 29.483 29.762 0.003 0.000 1.367 980 H HN 0.074 nan 8.280 nan 0.000 0.498 981 L N -0.474 120.764 121.223 0.024 0.000 2.027 981 L HA -0.132 4.211 4.340 0.004 0.000 0.206 981 L C 2.660 179.557 176.870 0.044 0.000 1.074 981 L CA 1.475 56.301 54.840 -0.023 0.000 0.745 981 L CB -0.308 41.745 42.059 -0.010 0.000 0.898 981 L HN 0.232 nan 8.230 nan 0.000 0.433 982 R N -0.292 120.266 120.500 0.097 0.000 2.236 982 R HA -0.093 4.250 4.340 0.004 0.000 0.208 982 R C 1.473 177.975 176.300 0.336 0.000 1.036 982 R CA 0.583 56.804 56.100 0.201 0.000 1.001 982 R CB -0.180 30.247 30.300 0.211 0.000 0.896 982 R HN 0.342 nan 8.270 nan 0.000 0.464 983 D N 0.752 121.313 120.400 0.269 0.000 2.219 983 D HA -0.127 4.515 4.640 0.004 0.000 0.205 983 D C 1.467 177.968 176.300 0.335 0.000 0.970 983 D CA 1.247 55.387 54.000 0.233 0.000 0.851 983 D CB 0.203 41.105 40.800 0.171 0.000 0.943 983 D HN 0.350 nan 8.370 nan 0.000 0.488 984 Q N -0.931 119.030 119.800 0.268 0.000 2.350 984 Q HA 0.211 4.553 4.340 0.004 0.000 0.225 984 Q C 0.547 176.649 176.000 0.170 0.000 0.878 984 Q CA 0.002 55.932 55.803 0.212 0.000 0.935 984 Q CB 1.643 30.399 28.738 0.030 0.000 1.099 984 Q HN -0.052 nan 8.270 nan 0.000 0.527 985 R N 1.267 121.846 120.500 0.131 0.000 2.522 985 R HA 0.256 4.598 4.340 0.004 0.000 0.273 985 R C -2.985 173.218 176.300 -0.161 0.000 1.133 985 R CA -1.680 54.333 56.100 -0.145 0.000 0.969 985 R CB 1.812 32.041 30.300 -0.118 0.000 1.235 985 R HN -0.151 nan 8.270 nan 0.000 0.433 986 P HA 0.100 nan 4.420 nan 0.000 0.272 986 P C 0.395 177.638 177.300 -0.095 0.000 1.240 986 P CA 1.175 64.164 63.100 -0.184 0.000 0.791 986 P CB 0.901 32.423 31.700 -0.296 0.000 0.978 987 G N -0.357 108.427 108.800 -0.026 0.000 2.245 987 G HA2 -0.241 3.721 3.960 0.004 0.000 0.264 987 G HA3 -0.241 3.721 3.960 0.004 0.000 0.264 987 G C 0.437 175.348 174.900 0.019 0.000 0.985 987 G CA -0.003 45.093 45.100 -0.007 0.000 0.625 987 G HN 0.457 nan 8.290 nan 0.000 0.536 988 M N 0.976 120.583 119.600 0.012 0.000 2.408 988 M HA 0.333 4.815 4.480 0.004 0.000 0.363 988 M C 1.148 177.500 176.300 0.086 0.000 1.636 988 M CA 0.825 56.141 55.300 0.026 0.000 1.029 988 M CB -0.264 32.343 32.600 0.011 0.000 2.068 988 M HN 0.875 nan 8.290 nan 0.000 0.466 989 V N 2.716 122.705 119.914 0.124 0.000 3.559 989 V HA -0.250 3.872 4.120 0.004 0.000 0.476 989 V C 1.015 177.292 176.094 0.305 0.000 0.682 989 V CA 1.254 63.697 62.300 0.238 0.000 1.988 989 V CB -1.739 30.287 31.823 0.338 0.000 2.423 989 V HN 1.026 nan 8.190 nan 0.000 0.500 990 Q N 2.183 122.133 119.800 0.250 0.000 2.402 990 Q HA 0.356 4.699 4.340 0.004 0.000 0.206 990 Q C 0.889 177.103 176.000 0.356 0.000 0.919 990 Q CA 1.795 57.745 55.803 0.246 0.000 0.923 990 Q CB 0.706 29.522 28.738 0.131 0.000 1.048 990 Q HN 0.921 nan 8.270 nan 0.000 0.515 991 T N -0.961 113.757 114.554 0.273 0.000 2.900 991 T HA 0.326 4.678 4.350 0.004 0.000 0.295 991 T C 0.602 174.918 174.700 -0.640 0.000 1.044 991 T CA -0.285 61.826 62.100 0.018 0.000 0.995 991 T CB 1.948 70.829 68.868 0.021 0.000 1.072 991 T HN 0.360 nan 8.240 nan 0.000 0.473 992 K N 1.615 121.315 120.400 -1.167 0.000 2.097 992 K HA -0.084 4.239 4.320 0.004 0.000 0.206 992 K C 1.851 178.133 176.600 -0.530 0.000 1.049 992 K CA 1.599 56.962 56.287 -1.541 0.000 0.933 992 K CB 0.084 31.794 32.500 -1.316 0.000 0.717 992 K HN 0.677 nan 8.250 nan 0.000 0.442 993 E N 0.396 120.423 120.200 -0.288 0.000 2.118 993 E HA -0.235 4.117 4.350 0.004 0.000 0.195 993 E C 1.954 178.559 176.600 0.008 0.000 0.992 993 E CA 1.338 57.680 56.400 -0.097 0.000 0.804 993 E CB 0.123 29.793 29.700 -0.050 0.000 0.741 993 E HN 0.472 nan 8.360 nan 0.000 0.458 994 Q N -0.713 119.109 119.800 0.036 0.000 2.123 994 Q HA -0.124 4.219 4.340 0.004 0.000 0.199 994 Q C 1.953 178.110 176.000 0.262 0.000 0.966 994 Q CA 0.976 56.908 55.803 0.215 0.000 0.845 994 Q CB -0.128 28.761 28.738 0.251 0.000 0.907 994 Q HN 0.264 nan 8.270 nan 0.000 0.439 995 F N 2.009 121.933 119.950 -0.044 0.000 2.075 995 F HA -0.197 4.334 4.527 0.007 0.000 0.297 995 F C 2.203 178.010 175.800 0.013 0.000 1.113 995 F CA 1.831 59.840 58.000 0.015 0.000 1.218 995 F CB -0.331 38.665 39.000 -0.007 0.000 0.984 995 F HN 0.048 nan 8.300 nan 0.000 0.472 996 E N -0.695 119.452 120.200 -0.088 0.000 2.114 996 E HA -0.345 4.008 4.350 0.004 0.000 0.199 996 E C 2.300 178.840 176.600 -0.100 0.000 1.008 996 E CA 1.917 58.234 56.400 -0.138 0.000 0.810 996 E CB -0.625 29.039 29.700 -0.060 0.000 0.739 996 E HN 0.453 nan 8.360 nan 0.000 0.456 997 F N 0.893 120.767 119.950 -0.125 0.000 2.075 997 F HA -0.103 4.426 4.527 0.003 0.000 0.297 997 F C 2.083 177.802 175.800 -0.136 0.000 1.113 997 F CA 1.662 59.590 58.000 -0.121 0.000 1.218 997 F CB -0.825 38.111 39.000 -0.105 0.000 0.984 997 F HN 0.085 nan 8.300 nan 0.000 0.472 998 A N 1.180 123.820 122.820 -0.300 0.000 1.892 998 A HA -0.195 4.127 4.320 0.004 0.000 0.218 998 A C 2.384 179.723 177.584 -0.409 0.000 1.188 998 A CA 2.107 53.919 52.037 -0.374 0.000 0.631 998 A CB -1.347 17.605 19.000 -0.079 0.000 0.822 998 A HN 0.543 nan 8.150 nan 0.000 0.447 999 L N -0.932 120.055 121.223 -0.395 0.000 1.989 999 L HA -0.190 4.152 4.340 0.004 0.000 0.211 999 L C 2.815 179.523 176.870 -0.270 0.000 1.071 999 L CA 1.987 56.635 54.840 -0.320 0.000 0.749 999 L CB -1.145 40.706 42.059 -0.346 0.000 0.890 999 L HN 0.375 nan 8.230 nan 0.000 0.431 1000 T N -0.170 114.211 114.554 -0.287 0.000 2.833 1000 T HA -0.154 4.198 4.350 0.004 0.000 0.269 1000 T C 1.927 176.455 174.700 -0.287 0.000 1.054 1000 T CA 1.216 63.179 62.100 -0.228 0.000 1.135 1000 T CB -0.187 68.587 68.868 -0.157 0.000 0.869 1000 T HN 0.458 nan 8.240 nan 0.000 0.466 1001 A N 1.002 123.530 122.820 -0.486 0.000 1.854 1001 A HA 0.015 4.337 4.320 0.004 0.000 0.214 1001 A C 2.582 179.990 177.584 -0.295 0.000 1.192 1001 A CA 1.100 52.850 52.037 -0.478 0.000 0.611 1001 A CB -1.011 17.510 19.000 -0.797 0.000 0.832 1001 A HN 0.320 nan 8.150 nan 0.000 0.442 1002 V N 0.190 119.937 119.914 -0.279 0.000 2.282 1002 V HA -0.315 3.807 4.120 0.004 0.000 0.249 1002 V C 3.077 179.085 176.094 -0.144 0.000 1.057 1002 V CA 2.170 64.354 62.300 -0.192 0.000 1.032 1002 V CB -1.314 30.404 31.823 -0.175 0.000 0.645 1002 V HN 0.622 nan 8.190 nan 0.000 0.447 1003 A N -0.778 121.961 122.820 -0.134 0.000 1.908 1003 A HA -0.261 4.061 4.320 0.004 0.000 0.218 1003 A C 2.209 179.739 177.584 -0.089 0.000 1.181 1003 A CA 2.024 54.006 52.037 -0.091 0.000 0.627 1003 A CB -0.469 18.485 19.000 -0.077 0.000 0.818 1003 A HN 0.638 nan 8.150 nan 0.000 0.445 1004 E N -1.014 119.123 120.200 -0.106 0.000 2.072 1004 E HA -0.191 4.161 4.350 0.004 0.000 0.190 1004 E C 2.081 178.635 176.600 -0.077 0.000 0.982 1004 E CA 1.157 57.507 56.400 -0.083 0.000 0.803 1004 E CB -0.090 29.561 29.700 -0.083 0.000 0.755 1004 E HN 0.727 nan 8.360 nan 0.000 0.453 1005 E N 0.695 120.837 120.200 -0.095 0.000 2.058 1005 E HA -0.176 4.176 4.350 0.004 0.000 0.194 1005 E C 1.951 178.502 176.600 -0.082 0.000 0.997 1005 E CA 1.293 57.641 56.400 -0.087 0.000 0.801 1005 E CB -0.072 29.565 29.700 -0.104 0.000 0.746 1005 E HN 0.014 nan 8.360 nan 0.000 0.450 1006 V N 1.569 121.429 119.914 -0.089 0.000 2.515 1006 V HA -0.205 3.917 4.120 0.004 0.000 0.250 1006 V C 1.963 178.002 176.094 -0.091 0.000 1.058 1006 V CA 1.721 63.966 62.300 -0.092 0.000 1.064 1006 V CB -0.678 31.090 31.823 -0.092 0.000 0.675 1006 V HN 0.334 nan 8.190 nan 0.000 0.461 1007 N N 0.651 119.307 118.700 -0.073 0.000 2.166 1007 N HA -0.107 4.635 4.740 0.004 0.000 0.186 1007 N C 1.909 177.386 175.510 -0.054 0.000 1.019 1007 N CA 1.615 54.629 53.050 -0.060 0.000 0.856 1007 N CB -0.241 38.220 38.487 -0.043 0.000 0.993 1007 N HN 0.512 nan 8.380 nan 0.000 0.426 1008 A N 1.389 124.178 122.820 -0.052 0.000 1.854 1008 A HA -0.018 4.304 4.320 0.004 0.000 0.214 1008 A C 2.342 179.898 177.584 -0.046 0.000 1.192 1008 A CA 0.703 52.715 52.037 -0.041 0.000 0.611 1008 A CB -0.633 18.345 19.000 -0.036 0.000 0.832 1008 A HN 0.157 nan 8.150 nan 0.000 0.442 1009 I N 0.006 120.541 120.570 -0.059 0.000 2.118 1009 I HA -0.338 3.834 4.170 0.004 0.000 0.241 1009 I C 3.028 179.104 176.117 -0.068 0.000 1.070 1009 I CA 1.762 63.025 61.300 -0.061 0.000 1.327 1009 I CB -0.664 37.292 38.000 -0.072 0.000 1.034 1009 I HN 0.373 nan 8.210 nan 0.000 0.405 1010 L N 0.282 121.449 121.223 -0.094 0.000 2.201 1010 L HA 0.041 4.383 4.340 0.004 0.000 0.212 1010 L C 2.811 179.644 176.870 -0.062 0.000 1.105 1010 L CA 2.135 56.906 54.840 -0.114 0.000 0.775 1010 L CB -1.965 39.969 42.059 -0.208 0.000 0.913 1010 L HN 0.378 nan 8.230 nan 0.000 0.440 1011 A N -0.763 122.030 122.820 -0.045 0.000 1.883 1011 A HA 0.020 4.342 4.320 0.004 0.000 0.217 1011 A C 1.780 179.354 177.584 -0.017 0.000 1.186 1011 A CA 1.863 53.886 52.037 -0.023 0.000 0.624 1011 A CB -1.457 17.531 19.000 -0.020 0.000 0.822 1011 A HN 1.505 nan 8.150 nan 0.000 0.444 1012 H N 0.000 119.057 119.070 -0.022 0.000 2.539 1012 H HA 0.000 4.558 4.556 0.004 0.000 0.296 1012 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 1012 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 1012 H HN 0.000 nan 8.280 nan 0.000 0.496