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 1wq1_1_G DATA FIRST_RESID 718 DATA SEQUENCE MPEEEYSEFK ELILQKELHV VYALSHVCGQ DRTLLASILL RIFLHEKLES DATA SEQUENCE LLLcTLNDRE ISMEDEATTL FRATTLASTL MEQYMKATAT QFVHHALKDS DATA SEQUENCE ILKIMESKQS CELSPSKLEK NEDVNTNLTH LLNILSELVE KIFMASEILP DATA SEQUENCE PTLRYIYGcL QKSVQHKWPT NTTMRTRVVS GFVFLRLICP AILNPRMFNI DATA SEQUENCE ISDSPSPIAA RTLILVAKSV QNLANLVEFG AKEPYMEGVN PFIKSNKHRM DATA SEQUENCE IMFLDELGNV PELPDTTEHS RTDLSRDLAA LHEICVAHSD ELRTLSNERG DATA SEQUENCE AQQHVLKKLL AITELLQQKQ 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 718 M HA 0.000 nan 4.480 nan 0.000 0.227 718 M C 0.000 176.400 176.300 0.167 0.000 1.140 718 M CA 0.000 55.346 55.300 0.078 0.000 0.988 718 M CB 0.000 32.490 32.600 -0.184 0.000 1.302 719 P HA -0.024 nan 4.420 nan 0.000 0.261 719 P C 0.229 177.627 177.300 0.163 0.000 1.173 719 P CA 0.561 63.708 63.100 0.078 0.000 0.760 719 P CB 0.408 32.118 31.700 0.016 0.000 0.783 720 E N 2.780 123.091 120.200 0.185 0.000 2.187 720 E HA -0.318 4.024 4.350 -0.014 0.000 0.199 720 E C 0.998 177.707 176.600 0.182 0.000 1.004 720 E CA 1.732 58.264 56.400 0.220 0.000 0.813 720 E CB -0.105 29.635 29.700 0.067 0.000 0.736 720 E HN 0.454 nan 8.360 nan 0.000 0.468 721 E N 0.639 120.890 120.200 0.085 0.000 2.130 721 E HA -0.212 4.130 4.350 -0.014 0.000 0.196 721 E C 1.866 178.477 176.600 0.018 0.000 0.998 721 E CA 1.671 58.095 56.400 0.040 0.000 0.806 721 E CB -0.051 29.657 29.700 0.012 0.000 0.738 721 E HN 0.436 nan 8.360 nan 0.000 0.459 722 E N -0.577 119.600 120.200 -0.037 0.000 2.418 722 E HA -0.114 4.228 4.350 -0.014 0.000 0.197 722 E C 0.856 177.290 176.600 -0.276 0.000 1.026 722 E CA 0.551 56.834 56.400 -0.195 0.000 0.862 722 E CB 0.097 29.600 29.700 -0.328 0.000 0.799 722 E HN 0.490 nan 8.360 nan 0.000 0.518 723 Y N 0.441 120.739 120.300 -0.003 0.000 2.457 723 Y HA -0.028 4.514 4.550 -0.014 0.000 0.263 723 Y C 2.544 178.490 175.900 0.077 0.000 1.164 723 Y CA 0.381 58.512 58.100 0.051 0.000 1.274 723 Y CB 0.108 38.616 38.460 0.080 0.000 1.097 723 Y HN 0.033 nan 8.280 nan 0.000 0.523 724 S N 0.761 116.546 115.700 0.142 0.000 2.369 724 S HA -0.323 4.138 4.470 -0.014 0.000 0.225 724 S C 1.961 176.612 174.600 0.086 0.000 1.043 724 S CA 1.711 59.961 58.200 0.084 0.000 1.074 724 S CB -0.636 62.589 63.200 0.041 0.000 0.962 724 S HN 0.604 nan 8.310 nan 0.000 0.433 725 E N 1.205 121.456 120.200 0.084 0.000 2.171 725 E HA -0.200 4.141 4.350 -0.014 0.000 0.197 725 E C 1.726 178.427 176.600 0.168 0.000 0.997 725 E CA 1.236 57.691 56.400 0.091 0.000 0.810 725 E CB -0.842 28.895 29.700 0.060 0.000 0.738 725 E HN 0.637 nan 8.360 nan 0.000 0.467 726 F N 1.927 121.889 119.950 0.020 0.000 2.219 726 F HA 0.106 4.624 4.527 -0.014 0.000 0.294 726 F C 2.185 178.003 175.800 0.030 0.000 1.086 726 F CA 0.955 58.979 58.000 0.039 0.000 1.330 726 F CB -0.185 38.857 39.000 0.071 0.000 1.047 726 F HN -0.133 nan 8.300 nan 0.000 0.495 727 K N 0.502 120.912 120.400 0.017 0.000 2.103 727 K HA -0.229 4.083 4.320 -0.014 0.000 0.207 727 K C 1.634 178.134 176.600 -0.166 0.000 1.048 727 K CA 1.666 57.854 56.287 -0.165 0.000 0.930 727 K CB -0.282 32.177 32.500 -0.068 0.000 0.716 727 K HN 0.212 nan 8.250 nan 0.000 0.444 728 E N 0.382 120.542 120.200 -0.068 0.000 2.489 728 E HA -0.017 4.325 4.350 -0.014 0.000 0.193 728 E C 1.316 177.896 176.600 -0.033 0.000 1.057 728 E CA 0.055 56.423 56.400 -0.054 0.000 0.866 728 E CB 0.063 29.755 29.700 -0.013 0.000 0.916 728 E HN 0.160 nan 8.360 nan 0.000 0.500 729 L N -0.510 120.691 121.223 -0.037 0.000 2.416 729 L HA 0.264 4.595 4.340 -0.014 0.000 0.216 729 L C 1.612 178.456 176.870 -0.045 0.000 1.098 729 L CA 0.665 55.506 54.840 0.002 0.000 0.840 729 L CB 0.088 42.191 42.059 0.073 0.000 0.981 729 L HN 0.122 nan 8.230 nan 0.000 0.462 730 I N -1.017 119.450 120.570 -0.171 0.000 2.439 730 I HA -0.238 3.923 4.170 -0.014 0.000 0.251 730 I C 1.760 177.853 176.117 -0.040 0.000 1.139 730 I CA 1.177 62.378 61.300 -0.165 0.000 1.438 730 I CB -0.013 37.777 38.000 -0.350 0.000 1.085 730 I HN 0.177 nan 8.210 nan 0.000 0.427 731 L N -0.556 120.601 121.223 -0.111 0.000 2.529 731 L HA 0.044 4.376 4.340 -0.014 0.000 0.223 731 L C 0.819 177.707 176.870 0.030 0.000 1.113 731 L CA -0.142 54.641 54.840 -0.095 0.000 0.861 731 L CB -0.239 41.686 42.059 -0.223 0.000 1.012 731 L HN 0.124 nan 8.230 nan 0.000 0.461 732 Q N 1.098 120.912 119.800 0.023 0.000 2.304 732 Q HA -0.108 4.223 4.340 -0.014 0.000 0.315 732 Q C 1.106 177.126 176.000 0.034 0.000 1.075 732 Q CA 0.730 56.552 55.803 0.031 0.000 0.988 732 Q CB 0.616 29.381 28.738 0.045 0.000 1.146 732 Q HN 0.120 nan 8.270 nan 0.000 0.383 733 K N 2.694 123.105 120.400 0.019 0.000 2.113 733 K HA -0.247 4.065 4.320 -0.014 0.000 0.208 733 K C 1.182 177.779 176.600 -0.005 0.000 1.047 733 K CA 1.905 58.204 56.287 0.020 0.000 0.928 733 K CB 0.099 32.605 32.500 0.011 0.000 0.716 733 K HN 0.575 nan 8.250 nan 0.000 0.446 734 E N 0.705 120.853 120.200 -0.086 0.000 2.333 734 E HA -0.060 4.282 4.350 -0.014 0.000 0.198 734 E C 0.595 177.157 176.600 -0.063 0.000 1.007 734 E CA 0.456 56.723 56.400 -0.221 0.000 0.845 734 E CB -0.130 29.172 29.700 -0.664 0.000 0.766 734 E HN 0.187 nan 8.360 nan 0.000 0.507 735 L N -0.225 121.009 121.223 0.020 0.000 4.232 735 L HA -0.392 3.939 4.340 -0.014 0.000 0.415 735 L C 0.896 177.878 176.870 0.185 0.000 1.168 735 L CA 0.496 55.371 54.840 0.059 0.000 0.966 735 L CB -1.746 40.303 42.059 -0.016 0.000 2.052 735 L HN 0.505 nan 8.230 nan 0.000 0.887 736 H N -1.249 117.968 119.070 0.245 0.000 2.319 736 H HA -0.180 4.368 4.556 -0.014 0.000 0.297 736 H C 1.964 177.409 175.328 0.196 0.000 1.097 736 H CA 1.503 57.723 56.048 0.287 0.000 1.285 736 H CB 0.222 30.095 29.762 0.185 0.000 1.368 736 H HN 0.322 nan 8.280 nan 0.000 0.495 737 V N 0.245 120.296 119.914 0.228 0.000 2.287 737 V HA -0.252 3.860 4.120 -0.014 0.000 0.248 737 V C 2.443 178.549 176.094 0.021 0.000 1.053 737 V CA 1.593 63.965 62.300 0.121 0.000 1.027 737 V CB -0.436 31.440 31.823 0.087 0.000 0.646 737 V HN 0.267 nan 8.190 nan 0.000 0.447 738 V N -0.994 118.860 119.914 -0.099 0.000 2.392 738 V HA -0.290 3.821 4.120 -0.014 0.000 0.249 738 V C 2.218 178.100 176.094 -0.353 0.000 1.059 738 V CA 2.096 64.238 62.300 -0.264 0.000 1.051 738 V CB -0.856 30.710 31.823 -0.428 0.000 0.658 738 V HN 0.532 nan 8.190 nan 0.000 0.455 739 Y N 0.691 120.953 120.300 -0.064 0.000 2.145 739 Y HA -0.127 4.414 4.550 -0.014 0.000 0.286 739 Y C 2.549 178.202 175.900 -0.411 0.000 1.145 739 Y CA 1.168 59.158 58.100 -0.183 0.000 1.148 739 Y CB -1.234 37.251 38.460 0.041 0.000 0.981 739 Y HN 0.177 nan 8.280 nan 0.000 0.507 740 A N 0.399 123.270 122.820 0.086 0.000 1.865 740 A HA -0.194 4.117 4.320 -0.014 0.000 0.217 740 A C 2.295 179.883 177.584 0.008 0.000 1.191 740 A CA 1.893 54.045 52.037 0.191 0.000 0.623 740 A CB -1.255 17.855 19.000 0.183 0.000 0.826 740 A HN 0.467 nan 8.150 nan 0.000 0.444 741 L N -0.111 121.079 121.223 -0.054 0.000 2.043 741 L HA -0.230 4.102 4.340 -0.014 0.000 0.212 741 L C 2.835 179.606 176.870 -0.164 0.000 1.075 741 L CA 1.644 56.424 54.840 -0.100 0.000 0.752 741 L CB -0.538 41.467 42.059 -0.090 0.000 0.891 741 L HN 0.355 nan 8.230 nan 0.000 0.432 742 S N -1.410 114.143 115.700 -0.246 0.000 2.400 742 S HA -0.175 4.286 4.470 -0.014 0.000 0.232 742 S C 1.774 176.260 174.600 -0.191 0.000 1.025 742 S CA 1.007 59.064 58.200 -0.239 0.000 0.993 742 S CB -0.463 62.572 63.200 -0.275 0.000 0.808 742 S HN 0.491 nan 8.310 nan 0.000 0.478 743 H N 0.534 119.623 119.070 0.030 0.000 2.403 743 H HA 0.095 4.642 4.556 -0.014 0.000 0.298 743 H C 2.552 177.888 175.328 0.013 0.000 1.059 743 H CA 1.538 57.606 56.048 0.033 0.000 1.363 743 H CB -0.830 28.961 29.762 0.048 0.000 1.410 743 H HN 0.486 nan 8.280 nan 0.000 0.528 744 V N -0.584 119.371 119.914 0.068 0.000 2.535 744 V HA -0.022 4.089 4.120 -0.014 0.000 0.246 744 V C 1.686 177.723 176.094 -0.096 0.000 1.045 744 V CA 0.108 62.424 62.300 0.027 0.000 1.058 744 V CB -0.894 30.934 31.823 0.008 0.000 0.689 744 V HN 0.198 nan 8.190 nan 0.000 0.461 745 C N 0.997 120.154 119.300 -0.239 0.000 2.769 745 C HA 0.767 5.219 4.460 -0.014 0.000 0.296 745 C C 1.941 176.921 174.990 -0.018 0.000 1.538 745 C CA 0.520 59.390 59.018 -0.247 0.000 2.178 745 C CB 0.171 27.782 27.740 -0.217 0.000 2.077 745 C HN 0.788 nan 8.230 nan 0.000 0.648 746 G N -1.678 107.137 108.800 0.025 0.000 4.137 746 G HA2 -0.050 3.901 3.960 -0.014 0.000 0.194 746 G HA3 -0.050 3.901 3.960 -0.014 0.000 0.194 746 G C 0.813 175.745 174.900 0.053 0.000 0.891 746 G CA 0.187 45.317 45.100 0.050 0.000 0.946 746 G HN 0.540 nan 8.290 nan 0.000 0.332 747 Q N 0.479 120.323 119.800 0.073 0.000 2.352 747 Q HA 0.133 4.465 4.340 -0.014 0.000 0.212 747 Q C 0.607 176.643 176.000 0.060 0.000 0.888 747 Q CA 0.438 56.279 55.803 0.063 0.000 0.934 747 Q CB 0.494 29.273 28.738 0.067 0.000 1.093 747 Q HN 0.395 nan 8.270 nan 0.000 0.523 748 D N 0.027 120.466 120.400 0.065 0.000 2.349 748 D HA 0.008 4.639 4.640 -0.014 0.000 0.214 748 D C 1.505 177.813 176.300 0.015 0.000 1.063 748 D CA -0.078 53.952 54.000 0.050 0.000 0.847 748 D CB 0.252 41.100 40.800 0.079 0.000 0.933 748 D HN 0.197 nan 8.370 nan 0.000 0.513 749 R N 0.951 121.456 120.500 0.008 0.000 2.143 749 R HA -0.206 4.126 4.340 -0.014 0.000 0.239 749 R C 1.692 177.998 176.300 0.009 0.000 1.126 749 R CA 2.358 58.459 56.100 0.001 0.000 0.927 749 R CB -0.370 29.940 30.300 0.016 0.000 0.860 749 R HN 0.017 nan 8.270 nan 0.000 0.433 750 T N 1.842 116.407 114.554 0.020 0.000 2.607 750 T HA -0.213 4.128 4.350 -0.014 0.000 0.267 750 T C 1.775 176.486 174.700 0.019 0.000 1.049 750 T CA 1.589 63.702 62.100 0.021 0.000 1.162 750 T CB -0.455 68.427 68.868 0.023 0.000 0.863 750 T HN 0.266 nan 8.240 nan 0.000 0.424 751 L N 1.135 122.370 121.223 0.021 0.000 2.012 751 L HA -0.047 4.285 4.340 -0.014 0.000 0.210 751 L C 2.268 179.149 176.870 0.019 0.000 1.073 751 L CA 1.605 56.459 54.840 0.023 0.000 0.748 751 L CB -0.902 41.175 42.059 0.030 0.000 0.891 751 L HN 0.240 nan 8.230 nan 0.000 0.431 752 L N -0.009 121.222 121.223 0.012 0.000 2.042 752 L HA -0.118 4.214 4.340 -0.014 0.000 0.210 752 L C 2.504 179.374 176.870 -0.000 0.000 1.076 752 L CA 2.164 57.005 54.840 0.002 0.000 0.749 752 L CB -1.204 40.841 42.059 -0.023 0.000 0.893 752 L HN 0.306 nan 8.230 nan 0.000 0.432 753 A N -0.846 121.972 122.820 -0.003 0.000 1.873 753 A HA -0.257 4.054 4.320 -0.014 0.000 0.218 753 A C 2.360 179.952 177.584 0.013 0.000 1.193 753 A CA 2.386 54.420 52.037 -0.004 0.000 0.629 753 A CB -1.289 17.714 19.000 0.005 0.000 0.826 753 A HN 0.582 nan 8.150 nan 0.000 0.447 754 S N -0.147 115.566 115.700 0.021 0.000 2.407 754 S HA -0.187 4.274 4.470 -0.014 0.000 0.235 754 S C 1.734 176.353 174.600 0.031 0.000 1.036 754 S CA 1.769 59.986 58.200 0.028 0.000 1.013 754 S CB -0.572 62.642 63.200 0.023 0.000 0.820 754 S HN 0.559 nan 8.310 nan 0.000 0.476 755 I N 0.593 121.179 120.570 0.027 0.000 2.400 755 I HA -0.049 4.113 4.170 -0.014 0.000 0.248 755 I C 2.062 178.207 176.117 0.046 0.000 1.109 755 I CA 0.803 62.119 61.300 0.026 0.000 1.425 755 I CB -0.297 37.717 38.000 0.024 0.000 1.094 755 I HN 0.199 nan 8.210 nan 0.000 0.425 756 L N 0.088 121.346 121.223 0.059 0.000 2.093 756 L HA -0.202 4.129 4.340 -0.014 0.000 0.208 756 L C 2.564 179.560 176.870 0.209 0.000 1.085 756 L CA 0.934 55.858 54.840 0.140 0.000 0.755 756 L CB -0.343 41.736 42.059 0.035 0.000 0.904 756 L HN 0.267 nan 8.230 nan 0.000 0.435 757 L N -0.080 121.198 121.223 0.092 0.000 2.017 757 L HA -0.180 4.152 4.340 -0.014 0.000 0.208 757 L C 2.751 179.697 176.870 0.126 0.000 1.073 757 L CA 1.713 56.607 54.840 0.090 0.000 0.745 757 L CB -0.536 41.561 42.059 0.064 0.000 0.894 757 L HN 0.093 nan 8.230 nan 0.000 0.432 758 R N -0.736 119.820 120.500 0.092 0.000 2.105 758 R HA -0.149 4.182 4.340 -0.014 0.000 0.239 758 R C 2.255 178.595 176.300 0.067 0.000 1.135 758 R CA 1.776 57.922 56.100 0.076 0.000 0.967 758 R CB -0.525 29.801 30.300 0.043 0.000 0.861 758 R HN 0.400 nan 8.270 nan 0.000 0.442 759 I N -0.184 120.408 120.570 0.036 0.000 2.142 759 I HA -0.287 3.875 4.170 -0.014 0.000 0.240 759 I C 1.874 177.919 176.117 -0.119 0.000 1.078 759 I CA 1.561 62.808 61.300 -0.089 0.000 1.343 759 I CB -0.276 37.621 38.000 -0.172 0.000 1.046 759 I HN 0.039 nan 8.210 nan 0.000 0.405 760 F N 0.429 120.353 119.950 -0.043 0.000 2.259 760 F HA -0.079 4.439 4.527 -0.014 0.000 0.298 760 F C 2.259 178.042 175.800 -0.029 0.000 1.088 760 F CA 0.980 58.950 58.000 -0.051 0.000 1.358 760 F CB -0.477 38.467 39.000 -0.094 0.000 1.040 760 F HN -0.066 nan 8.300 nan 0.000 0.505 761 L N -0.847 120.466 121.223 0.150 0.000 2.191 761 L HA -0.252 4.080 4.340 -0.014 0.000 0.212 761 L C 2.600 179.510 176.870 0.067 0.000 1.103 761 L CA 1.118 56.015 54.840 0.095 0.000 0.769 761 L CB -0.658 41.464 42.059 0.104 0.000 0.908 761 L HN 0.294 nan 8.230 nan 0.000 0.438 762 H N 1.028 120.083 119.070 -0.025 0.000 2.343 762 H HA -0.059 4.488 4.556 -0.014 0.000 0.303 762 H C 0.968 176.261 175.328 -0.059 0.000 1.068 762 H CA 1.281 57.302 56.048 -0.046 0.000 1.359 762 H CB 0.513 30.235 29.762 -0.066 0.000 1.402 762 H HN 0.383 nan 8.280 nan 0.000 0.515 763 E N 1.138 121.381 120.200 0.071 0.000 2.405 763 E HA 0.067 4.408 4.350 -0.014 0.000 0.214 763 E C -0.337 176.249 176.600 -0.024 0.000 1.101 763 E CA -0.387 56.012 56.400 -0.002 0.000 1.254 763 E CB -0.048 29.635 29.700 -0.029 0.000 1.240 763 E HN 0.184 nan 8.360 nan 0.000 0.439 764 K N 0.685 121.075 120.400 -0.017 0.000 3.278 764 K HA -0.174 4.138 4.320 -0.014 0.000 0.270 764 K C 0.207 176.809 176.600 0.003 0.000 0.955 764 K CA 0.457 56.734 56.287 -0.017 0.000 0.723 764 K CB -1.815 30.660 32.500 -0.043 0.000 1.382 764 K HN 0.342 nan 8.250 nan 0.000 0.461 765 L N -0.298 120.960 121.223 0.059 0.000 3.069 765 L HA 0.094 4.426 4.340 -0.014 0.000 0.271 765 L C 1.325 178.280 176.870 0.141 0.000 1.201 765 L CA -0.334 54.584 54.840 0.131 0.000 1.015 765 L CB 0.258 42.455 42.059 0.231 0.000 1.371 765 L HN 0.269 nan 8.230 nan 0.000 0.574 766 E N 0.391 120.613 120.200 0.036 0.000 2.164 766 E HA -0.274 4.068 4.350 -0.014 0.000 0.206 766 E C 2.003 178.475 176.600 -0.214 0.000 1.032 766 E CA 1.999 58.312 56.400 -0.145 0.000 0.832 766 E CB -0.242 29.317 29.700 -0.234 0.000 0.742 766 E HN 0.369 nan 8.360 nan 0.000 0.460 767 S N 0.929 116.560 115.700 -0.115 0.000 2.368 767 S HA -0.090 4.371 4.470 -0.014 0.000 0.224 767 S C 1.903 176.482 174.600 -0.034 0.000 1.029 767 S CA 0.653 58.822 58.200 -0.052 0.000 0.988 767 S CB -0.286 62.923 63.200 0.015 0.000 0.838 767 S HN 0.221 nan 8.310 nan 0.000 0.462 768 L N 0.985 122.202 121.223 -0.009 0.000 2.012 768 L HA -0.150 4.182 4.340 -0.014 0.000 0.210 768 L C 2.365 179.170 176.870 -0.109 0.000 1.073 768 L CA 1.635 56.475 54.840 0.000 0.000 0.748 768 L CB -0.439 41.669 42.059 0.082 0.000 0.891 768 L HN 0.322 nan 8.230 nan 0.000 0.431 769 L N -0.028 121.032 121.223 -0.271 0.000 1.961 769 L HA -0.228 4.104 4.340 -0.014 0.000 0.210 769 L C 2.380 179.035 176.870 -0.358 0.000 1.072 769 L CA 1.822 56.323 54.840 -0.564 0.000 0.749 769 L CB -0.566 40.860 42.059 -1.055 0.000 0.889 769 L HN 0.166 nan 8.230 nan 0.000 0.432 770 L N -1.401 119.627 121.223 -0.326 0.000 2.083 770 L HA -0.250 4.082 4.340 -0.014 0.000 0.209 770 L C 2.607 179.379 176.870 -0.162 0.000 1.083 770 L CA 1.244 55.923 54.840 -0.267 0.000 0.752 770 L CB -0.864 40.982 42.059 -0.356 0.000 0.899 770 L HN 0.416 nan 8.230 nan 0.000 0.433 771 c N -0.574 117.949 118.600 -0.128 0.000 2.453 771 c HA -0.130 4.431 4.570 -0.014 0.000 0.277 771 c C 2.975 177.055 174.090 -0.018 0.000 1.262 771 c CA 1.462 57.747 56.329 -0.073 0.000 1.718 771 c CB -0.851 41.631 42.510 -0.045 0.000 2.031 771 c HN 0.548 nan 8.230 nan 0.000 0.480 772 T N 1.064 115.617 114.554 -0.003 0.000 2.812 772 T HA -0.113 4.228 4.350 -0.014 0.000 0.264 772 T C 1.714 176.524 174.700 0.183 0.000 1.042 772 T CA 0.923 63.072 62.100 0.080 0.000 1.140 772 T CB -0.368 68.564 68.868 0.106 0.000 0.870 772 T HN 0.275 nan 8.240 nan 0.000 0.445 773 L N 1.975 123.270 121.223 0.120 0.000 2.017 773 L HA -0.060 4.272 4.340 -0.014 0.000 0.208 773 L C 2.107 179.126 176.870 0.247 0.000 1.073 773 L CA 1.603 56.562 54.840 0.199 0.000 0.745 773 L CB -0.756 41.284 42.059 -0.032 0.000 0.894 773 L HN 0.120 nan 8.230 nan 0.000 0.432 774 N N -0.411 118.411 118.700 0.203 0.000 2.166 774 N HA -0.216 4.515 4.740 -0.014 0.000 0.186 774 N C 1.572 177.279 175.510 0.327 0.000 1.019 774 N CA 1.514 54.800 53.050 0.393 0.000 0.856 774 N CB -0.413 38.213 38.487 0.231 0.000 0.993 774 N HN 0.502 nan 8.380 nan 0.000 0.426 775 D N 0.394 120.897 120.400 0.172 0.000 2.178 775 D HA -0.079 4.553 4.640 -0.014 0.000 0.202 775 D C 1.957 178.288 176.300 0.052 0.000 0.974 775 D CA 0.781 54.837 54.000 0.092 0.000 0.841 775 D CB 0.243 41.063 40.800 0.034 0.000 0.953 775 D HN -0.051 nan 8.370 nan 0.000 0.478 776 R N 0.344 120.886 120.500 0.071 0.000 2.070 776 R HA -0.076 4.255 4.340 -0.014 0.000 0.233 776 R C 2.075 178.375 176.300 0.001 0.000 1.137 776 R CA 1.043 57.131 56.100 -0.021 0.000 0.945 776 R CB -0.493 29.753 30.300 -0.089 0.000 0.845 776 R HN 0.364 nan 8.270 nan 0.000 0.430 777 E N 0.526 120.759 120.200 0.055 0.000 2.118 777 E HA -0.178 4.164 4.350 -0.014 0.000 0.195 777 E C 2.135 178.651 176.600 -0.140 0.000 0.992 777 E CA 1.042 57.406 56.400 -0.059 0.000 0.804 777 E CB -0.240 29.371 29.700 -0.148 0.000 0.741 777 E HN 0.398 nan 8.360 nan 0.000 0.458 778 I N 1.300 121.819 120.570 -0.085 0.000 2.252 778 I HA -0.231 3.931 4.170 -0.014 0.000 0.245 778 I C 2.516 178.583 176.117 -0.084 0.000 1.102 778 I CA 1.305 62.582 61.300 -0.039 0.000 1.385 778 I CB -0.328 37.722 38.000 0.083 0.000 1.064 778 I HN 0.053 nan 8.210 nan 0.000 0.414 779 S N 0.454 116.098 115.700 -0.094 0.000 2.447 779 S HA -0.085 4.377 4.470 -0.014 0.000 0.233 779 S C 1.839 176.373 174.600 -0.110 0.000 1.006 779 S CA 0.855 58.975 58.200 -0.134 0.000 0.957 779 S CB -0.338 62.799 63.200 -0.106 0.000 0.773 779 S HN 0.402 nan 8.310 nan 0.000 0.507 780 M N 0.638 120.194 119.600 -0.073 0.000 2.502 780 M HA 0.298 4.769 4.480 -0.014 0.000 0.243 780 M C 0.400 176.687 176.300 -0.022 0.000 1.130 780 M CA 0.185 55.457 55.300 -0.046 0.000 1.055 780 M CB 0.189 32.773 32.600 -0.028 0.000 1.457 780 M HN 0.171 nan 8.290 nan 0.000 0.488 781 E N 1.726 121.922 120.200 -0.007 0.000 2.194 781 E HA -0.008 4.333 4.350 -0.014 0.000 0.284 781 E C 0.174 176.866 176.600 0.153 0.000 1.035 781 E CA 0.029 56.474 56.400 0.075 0.000 0.836 781 E CB 0.592 30.370 29.700 0.131 0.000 1.070 781 E HN 0.287 nan 8.360 nan 0.000 0.401 782 D N 2.857 123.341 120.400 0.140 0.000 2.338 782 D HA -0.015 4.616 4.640 -0.014 0.000 0.208 782 D C -0.220 176.223 176.300 0.239 0.000 0.997 782 D CA 0.010 54.108 54.000 0.163 0.000 0.880 782 D CB 0.406 41.253 40.800 0.079 0.000 0.980 782 D HN 0.267 nan 8.370 nan 0.000 0.509 783 E N 0.008 120.312 120.200 0.173 0.000 2.145 783 E HA 0.544 4.885 4.350 -0.014 0.000 0.270 783 E C 0.191 176.797 176.600 0.009 0.000 0.906 783 E CA -0.454 55.999 56.400 0.089 0.000 0.761 783 E CB 1.901 31.618 29.700 0.029 0.000 1.116 783 E HN 0.039 nan 8.360 nan 0.000 0.408 784 A N 2.431 125.128 122.820 -0.204 0.000 1.929 784 A HA -0.101 4.211 4.320 -0.014 0.000 0.216 784 A C 1.740 179.136 177.584 -0.313 0.000 1.176 784 A CA 1.598 53.300 52.037 -0.558 0.000 0.628 784 A CB -0.586 17.707 19.000 -1.179 0.000 0.816 784 A HN 0.654 nan 8.150 nan 0.000 0.444 785 T N -2.058 112.372 114.554 -0.207 0.000 3.227 785 T HA 0.006 4.347 4.350 -0.014 0.000 0.257 785 T C 1.068 175.718 174.700 -0.083 0.000 1.162 785 T CA 1.456 63.474 62.100 -0.136 0.000 1.051 785 T CB -0.743 68.062 68.868 -0.105 0.000 0.953 785 T HN 0.552 nan 8.240 nan 0.000 0.535 786 T N -1.667 112.843 114.554 -0.072 0.000 3.043 786 T HA 0.374 4.716 4.350 -0.014 0.000 0.272 786 T C 0.322 175.002 174.700 -0.033 0.000 0.990 786 T CA -0.682 61.395 62.100 -0.038 0.000 0.897 786 T CB -0.215 68.640 68.868 -0.022 0.000 1.111 786 T HN 0.245 nan 8.240 nan 0.000 0.529 787 L N 2.774 123.972 121.223 -0.042 0.000 2.584 787 L HA 0.301 4.632 4.340 -0.014 0.000 0.272 787 L C -0.099 176.802 176.870 0.050 0.000 1.195 787 L CA -0.170 54.645 54.840 -0.041 0.000 0.920 787 L CB -1.300 40.773 42.059 0.024 0.000 1.173 787 L HN 0.416 nan 8.230 nan 0.000 0.489 788 F N 2.919 122.880 119.950 0.018 0.000 3.034 788 F HA -0.306 4.212 4.527 -0.014 0.000 0.286 788 F C 1.578 177.314 175.800 -0.106 0.000 0.804 788 F CA 1.222 59.200 58.000 -0.036 0.000 1.161 788 F CB -1.526 37.402 39.000 -0.119 0.000 1.317 788 F HN 0.626 nan 8.300 nan 0.000 0.453 789 R N 0.187 120.727 120.500 0.067 0.000 2.112 789 R HA 0.474 4.805 4.340 -0.014 0.000 0.216 789 R C 1.486 177.810 176.300 0.039 0.000 1.080 789 R CA 1.015 57.131 56.100 0.027 0.000 0.996 789 R CB 0.047 30.352 30.300 0.007 0.000 0.902 789 R HN 0.338 nan 8.270 nan 0.000 0.449 790 A N -0.676 122.174 122.820 0.050 0.000 2.240 790 A HA 0.352 4.664 4.320 -0.014 0.000 0.292 790 A C -0.431 177.203 177.584 0.083 0.000 1.121 790 A CA -0.268 51.801 52.037 0.054 0.000 0.851 790 A CB 0.538 19.563 19.000 0.042 0.000 1.167 790 A HN 0.208 nan 8.150 nan 0.000 0.503 791 T N 1.651 116.250 114.554 0.076 0.000 3.281 791 T HA 0.428 4.769 4.350 -0.014 0.000 0.359 791 T C 0.549 175.303 174.700 0.091 0.000 1.459 791 T CA 0.187 62.339 62.100 0.087 0.000 1.114 791 T CB -0.646 68.262 68.868 0.067 0.000 1.162 791 T HN 0.913 nan 8.240 nan 0.000 0.665 792 T N 0.263 114.890 114.554 0.121 0.000 2.891 792 T HA 0.429 4.771 4.350 -0.014 0.000 0.294 792 T C 1.363 176.124 174.700 0.101 0.000 1.065 792 T CA -0.863 61.304 62.100 0.111 0.000 0.936 792 T CB 0.514 69.465 68.868 0.138 0.000 1.415 792 T HN 0.135 nan 8.240 nan 0.000 0.572 793 L N 0.826 122.094 121.223 0.074 0.000 2.131 793 L HA 0.293 4.625 4.340 -0.014 0.000 0.206 793 L C 2.787 179.699 176.870 0.069 0.000 1.087 793 L CA 2.027 56.891 54.840 0.040 0.000 0.767 793 L CB -1.664 40.381 42.059 -0.023 0.000 0.917 793 L HN 0.878 nan 8.230 nan 0.000 0.441 794 A N -0.593 122.304 122.820 0.127 0.000 1.892 794 A HA -0.281 4.030 4.320 -0.014 0.000 0.218 794 A C 2.473 180.190 177.584 0.222 0.000 1.188 794 A CA 2.420 54.569 52.037 0.187 0.000 0.631 794 A CB -1.266 17.956 19.000 0.370 0.000 0.822 794 A HN 0.650 nan 8.150 nan 0.000 0.447 795 S N -1.623 114.262 115.700 0.307 0.000 2.515 795 S HA -0.046 4.415 4.470 -0.014 0.000 0.231 795 S C 1.543 176.270 174.600 0.211 0.000 0.987 795 S CA 1.566 59.963 58.200 0.328 0.000 0.936 795 S CB -0.627 62.769 63.200 0.328 0.000 0.766 795 S HN 0.494 nan 8.310 nan 0.000 0.528 796 T N 2.072 116.711 114.554 0.141 0.000 3.009 796 T HA 0.246 4.588 4.350 -0.014 0.000 0.258 796 T C 1.494 176.239 174.700 0.076 0.000 1.063 796 T CA 0.305 62.463 62.100 0.096 0.000 1.139 796 T CB -0.241 68.666 68.868 0.065 0.000 0.890 796 T HN 0.184 nan 8.240 nan 0.000 0.471 797 L N 1.230 122.484 121.223 0.052 0.000 2.056 797 L HA 0.077 4.409 4.340 -0.014 0.000 0.207 797 L C 2.271 179.162 176.870 0.035 0.000 1.078 797 L CA 1.543 56.388 54.840 0.008 0.000 0.749 797 L CB -0.985 41.037 42.059 -0.062 0.000 0.901 797 L HN 0.211 nan 8.230 nan 0.000 0.433 798 M N -0.807 118.817 119.600 0.040 0.000 2.084 798 M HA -0.248 4.224 4.480 -0.014 0.000 0.259 798 M C 2.164 178.547 176.300 0.139 0.000 1.072 798 M CA 1.656 56.981 55.300 0.042 0.000 1.107 798 M CB -1.356 31.236 32.600 -0.013 0.000 1.299 798 M HN 0.338 nan 8.290 nan 0.000 0.413 799 E N 0.289 120.586 120.200 0.163 0.000 2.113 799 E HA -0.292 4.049 4.350 -0.014 0.000 0.210 799 E C 1.914 178.577 176.600 0.105 0.000 1.040 799 E CA 2.167 58.653 56.400 0.143 0.000 0.847 799 E CB -0.101 29.671 29.700 0.120 0.000 0.755 799 E HN 0.620 nan 8.360 nan 0.000 0.459 800 Q N -1.432 118.425 119.800 0.095 0.000 2.331 800 Q HA -0.123 4.208 4.340 -0.014 0.000 0.203 800 Q C 1.835 177.897 176.000 0.103 0.000 0.944 800 Q CA 0.848 56.696 55.803 0.074 0.000 0.892 800 Q CB -0.027 28.748 28.738 0.062 0.000 0.983 800 Q HN 0.440 nan 8.270 nan 0.000 0.482 801 Y N 1.085 121.380 120.300 -0.009 0.000 2.184 801 Y HA -0.115 4.427 4.550 -0.014 0.000 0.290 801 Y C 1.993 177.886 175.900 -0.011 0.000 1.129 801 Y CA 1.410 59.493 58.100 -0.028 0.000 1.144 801 Y CB -0.095 38.322 38.460 -0.071 0.000 0.995 801 Y HN -0.017 nan 8.280 nan 0.000 0.513 802 M N -0.338 119.218 119.600 -0.074 0.000 2.159 802 M HA -0.202 4.269 4.480 -0.014 0.000 0.263 802 M C 1.740 178.047 176.300 0.011 0.000 1.063 802 M CA 1.614 56.850 55.300 -0.106 0.000 1.110 802 M CB -0.299 32.340 32.600 0.066 0.000 1.374 802 M HN 0.003 nan 8.290 nan 0.000 0.411 803 K N 0.518 120.955 120.400 0.061 0.000 2.362 803 K HA 0.024 4.335 4.320 -0.014 0.000 0.200 803 K C 1.756 178.378 176.600 0.035 0.000 1.046 803 K CA 1.095 57.432 56.287 0.083 0.000 0.952 803 K CB -0.473 31.999 32.500 -0.047 0.000 0.753 803 K HN 0.337 nan 8.250 nan 0.000 0.466 804 A N -0.432 122.356 122.820 -0.054 0.000 1.997 804 A HA -0.014 4.297 4.320 -0.014 0.000 0.212 804 A C 1.927 179.435 177.584 -0.128 0.000 1.178 804 A CA 1.375 53.365 52.037 -0.078 0.000 0.698 804 A CB -0.183 18.771 19.000 -0.076 0.000 0.842 804 A HN 0.366 nan 8.150 nan 0.000 0.458 805 T N -4.762 109.643 114.554 -0.249 0.000 2.971 805 T HA 0.504 4.846 4.350 -0.014 0.000 0.252 805 T C 0.970 175.579 174.700 -0.152 0.000 1.022 805 T CA 0.761 62.703 62.100 -0.264 0.000 0.980 805 T CB 0.376 68.930 68.868 -0.523 0.000 1.044 805 T HN 0.550 nan 8.240 nan 0.000 0.501 806 A N 0.968 123.739 122.820 -0.082 0.000 2.701 806 A HA 0.542 4.854 4.320 -0.014 0.000 0.297 806 A C 1.611 179.263 177.584 0.112 0.000 1.197 806 A CA -0.231 51.812 52.037 0.009 0.000 0.963 806 A CB -0.480 18.484 19.000 -0.061 0.000 1.175 806 A HN 0.322 nan 8.150 nan 0.000 0.531 807 T N 0.146 114.767 114.554 0.112 0.000 2.732 807 T HA -0.166 4.176 4.350 -0.014 0.000 0.261 807 T C 2.020 176.716 174.700 -0.006 0.000 1.040 807 T CA 1.862 64.036 62.100 0.123 0.000 1.145 807 T CB -0.150 68.775 68.868 0.095 0.000 0.866 807 T HN 0.657 nan 8.240 nan 0.000 0.427 808 Q N 0.127 119.925 119.800 -0.004 0.000 2.096 808 Q HA -0.105 4.227 4.340 -0.014 0.000 0.204 808 Q C 2.080 178.173 176.000 0.154 0.000 0.982 808 Q CA 1.465 57.287 55.803 0.031 0.000 0.850 808 Q CB -0.486 28.291 28.738 0.066 0.000 0.901 808 Q HN 0.512 nan 8.270 nan 0.000 0.422 809 F N 1.484 121.443 119.950 0.014 0.000 2.063 809 F HA -0.309 4.210 4.527 -0.013 0.000 0.298 809 F C 2.029 177.833 175.800 0.007 0.000 1.109 809 F CA 1.653 59.661 58.000 0.012 0.000 1.212 809 F CB -0.467 38.511 39.000 -0.038 0.000 0.973 809 F HN -0.183 nan 8.300 nan 0.000 0.480 810 V N -0.001 119.811 119.914 -0.169 0.000 2.407 810 V HA -0.337 3.774 4.120 -0.014 0.000 0.248 810 V C 2.340 178.316 176.094 -0.198 0.000 1.055 810 V CA 2.385 64.467 62.300 -0.362 0.000 1.049 810 V CB -1.088 30.349 31.823 -0.643 0.000 0.662 810 V HN 0.405 nan 8.190 nan 0.000 0.455 811 H N -0.855 118.094 119.070 -0.201 0.000 2.353 811 H HA -0.123 4.426 4.556 -0.012 0.000 0.300 811 H C 2.314 177.538 175.328 -0.174 0.000 1.090 811 H CA 2.018 57.980 56.048 -0.144 0.000 1.327 811 H CB -0.416 29.295 29.762 -0.085 0.000 1.383 811 H HN 0.564 nan 8.280 nan 0.000 0.508 812 H N -0.445 118.583 119.070 -0.070 0.000 2.253 812 H HA -0.085 4.463 4.556 -0.014 0.000 0.296 812 H C 2.296 177.504 175.328 -0.200 0.000 1.074 812 H CA 1.818 57.794 56.048 -0.120 0.000 1.263 812 H CB -0.212 29.482 29.762 -0.113 0.000 1.363 812 H HN 0.395 nan 8.280 nan 0.000 0.489 813 A N -0.317 122.375 122.820 -0.215 0.000 1.933 813 A HA -0.129 4.182 4.320 -0.014 0.000 0.218 813 A C 1.986 179.438 177.584 -0.221 0.000 1.175 813 A CA 1.736 53.603 52.037 -0.284 0.000 0.628 813 A CB -0.303 18.370 19.000 -0.545 0.000 0.814 813 A HN 0.296 nan 8.150 nan 0.000 0.444 814 L N -1.602 119.482 121.223 -0.232 0.000 2.445 814 L HA 0.203 4.534 4.340 -0.014 0.000 0.207 814 L C 2.119 178.881 176.870 -0.180 0.000 1.053 814 L CA 1.388 56.109 54.840 -0.198 0.000 0.841 814 L CB -0.483 41.453 42.059 -0.205 0.000 1.074 814 L HN 0.369 nan 8.230 nan 0.000 0.479 815 K N 0.208 120.479 120.400 -0.216 0.000 2.059 815 K HA -0.245 4.066 4.320 -0.014 0.000 0.212 815 K C 1.465 177.972 176.600 -0.155 0.000 1.050 815 K CA 2.115 58.266 56.287 -0.227 0.000 0.927 815 K CB -0.024 32.313 32.500 -0.271 0.000 0.714 815 K HN 0.310 nan 8.250 nan 0.000 0.447 816 D N -0.142 120.179 120.400 -0.133 0.000 2.097 816 D HA -0.098 4.534 4.640 -0.014 0.000 0.197 816 D C 2.033 178.278 176.300 -0.092 0.000 0.984 816 D CA 1.558 55.498 54.000 -0.100 0.000 0.826 816 D CB -0.236 40.511 40.800 -0.087 0.000 0.973 816 D HN 0.263 nan 8.370 nan 0.000 0.460 817 S N 0.809 116.448 115.700 -0.102 0.000 2.383 817 S HA -0.063 4.399 4.470 -0.014 0.000 0.227 817 S C 2.301 176.845 174.600 -0.094 0.000 1.026 817 S CA 0.476 58.615 58.200 -0.101 0.000 0.981 817 S CB -0.177 62.953 63.200 -0.115 0.000 0.818 817 S HN 0.237 nan 8.310 nan 0.000 0.472 818 I N 1.257 121.770 120.570 -0.095 0.000 2.233 818 I HA -0.099 4.063 4.170 -0.014 0.000 0.243 818 I C 2.207 178.286 176.117 -0.065 0.000 1.093 818 I CA 0.974 62.227 61.300 -0.078 0.000 1.380 818 I CB -0.314 37.636 38.000 -0.083 0.000 1.067 818 I HN 0.206 nan 8.210 nan 0.000 0.413 819 L N 0.441 121.621 121.223 -0.071 0.000 2.083 819 L HA -0.239 4.092 4.340 -0.014 0.000 0.209 819 L C 2.564 179.410 176.870 -0.041 0.000 1.083 819 L CA 1.428 56.235 54.840 -0.055 0.000 0.752 819 L CB -0.477 41.546 42.059 -0.061 0.000 0.899 819 L HN 0.176 nan 8.230 nan 0.000 0.433 820 K N 0.135 120.508 120.400 -0.046 0.000 2.097 820 K HA -0.130 4.181 4.320 -0.014 0.000 0.205 820 K C 2.064 178.651 176.600 -0.022 0.000 1.050 820 K CA 1.245 57.512 56.287 -0.033 0.000 0.938 820 K CB -0.087 32.388 32.500 -0.043 0.000 0.718 820 K HN 0.288 nan 8.250 nan 0.000 0.442 821 I N 0.845 121.393 120.570 -0.037 0.000 2.315 821 I HA -0.290 3.871 4.170 -0.014 0.000 0.248 821 I C 2.345 178.458 176.117 -0.006 0.000 1.117 821 I CA 0.791 62.075 61.300 -0.026 0.000 1.404 821 I CB -0.155 37.817 38.000 -0.046 0.000 1.071 821 I HN 0.191 nan 8.210 nan 0.000 0.419 822 M N 0.178 119.769 119.600 -0.015 0.000 2.067 822 M HA -0.214 4.257 4.480 -0.014 0.000 0.260 822 M C 2.014 178.312 176.300 -0.003 0.000 1.069 822 M CA 1.905 57.199 55.300 -0.010 0.000 1.117 822 M CB -1.205 31.386 32.600 -0.016 0.000 1.334 822 M HN 0.179 nan 8.290 nan 0.000 0.407 823 E N 0.123 120.320 120.200 -0.005 0.000 2.478 823 E HA -0.014 4.327 4.350 -0.014 0.000 0.198 823 E C 0.705 177.309 176.600 0.006 0.000 1.046 823 E CA -0.035 56.364 56.400 -0.002 0.000 0.870 823 E CB 0.100 29.797 29.700 -0.006 0.000 0.818 823 E HN 0.228 nan 8.360 nan 0.000 0.527 824 S N 0.081 115.793 115.700 0.020 0.000 2.617 824 S HA 0.163 4.624 4.470 -0.014 0.000 0.269 824 S C 0.589 175.200 174.600 0.019 0.000 1.292 824 S CA -0.501 57.722 58.200 0.038 0.000 1.010 824 S CB 0.657 63.922 63.200 0.108 0.000 0.944 824 S HN 0.056 nan 8.310 nan 0.000 0.536 825 K N 1.038 121.435 120.400 -0.004 0.000 2.529 825 K HA 0.279 4.590 4.320 -0.014 0.000 0.215 825 K C -0.086 176.483 176.600 -0.052 0.000 1.286 825 K CA -0.238 56.035 56.287 -0.023 0.000 0.997 825 K CB -0.235 32.248 32.500 -0.029 0.000 1.063 825 K HN 0.405 nan 8.250 nan 0.000 0.590 826 Q N 2.543 122.279 119.800 -0.107 0.000 2.263 826 Q HA 0.140 4.472 4.340 -0.014 0.000 0.270 826 Q C -0.322 175.628 176.000 -0.083 0.000 1.104 826 Q CA -0.000 55.676 55.803 -0.210 0.000 0.909 826 Q CB 0.516 28.891 28.738 -0.605 0.000 1.214 826 Q HN 0.258 nan 8.270 nan 0.000 0.400 827 S N 3.163 118.835 115.700 -0.047 0.000 2.562 827 S HA 0.085 4.547 4.470 -0.014 0.000 0.281 827 S C 0.245 174.867 174.600 0.037 0.000 1.333 827 S CA -0.573 57.628 58.200 0.001 0.000 1.052 827 S CB 0.303 63.491 63.200 -0.020 0.000 0.884 827 S HN 0.806 nan 8.310 nan 0.000 0.506 828 C N 3.487 122.819 119.300 0.053 0.000 2.688 828 C HA 0.368 4.820 4.460 -0.014 0.000 0.297 828 C C 0.597 175.594 174.990 0.011 0.000 1.308 828 C CA -0.469 58.582 59.018 0.056 0.000 1.726 828 C CB -2.015 25.752 27.740 0.046 0.000 1.982 828 C HN 0.932 nan 8.230 nan 0.000 0.604 829 E N 0.912 121.106 120.200 -0.010 0.000 2.366 829 E HA 0.166 4.508 4.350 -0.014 0.000 0.266 829 E C 0.567 177.141 176.600 -0.042 0.000 1.015 829 E CA 0.412 56.787 56.400 -0.040 0.000 0.906 829 E CB 0.324 29.989 29.700 -0.059 0.000 0.979 829 E HN 0.489 nan 8.360 nan 0.000 0.443 830 L N 2.230 123.423 121.223 -0.050 0.000 2.817 830 L HA 0.246 4.578 4.340 -0.014 0.000 0.248 830 L C 0.077 176.893 176.870 -0.090 0.000 1.133 830 L CA -0.230 54.604 54.840 -0.009 0.000 0.935 830 L CB 0.400 42.514 42.059 0.092 0.000 1.266 830 L HN 0.251 nan 8.230 nan 0.000 0.535 831 S N 1.677 117.172 115.700 -0.342 0.000 2.465 831 S HA 0.221 4.683 4.470 -0.014 0.000 0.279 831 S C -1.850 172.560 174.600 -0.317 0.000 1.201 831 S CA -0.924 56.867 58.200 -0.683 0.000 1.053 831 S CB 1.140 63.740 63.200 -1.000 0.000 0.953 831 S HN -0.057 nan 8.310 nan 0.000 0.488 832 P HA -0.045 nan 4.420 nan 0.000 0.231 832 P C 0.979 178.225 177.300 -0.090 0.000 1.158 832 P CA 0.591 63.637 63.100 -0.091 0.000 0.763 832 P CB 0.056 31.738 31.700 -0.031 0.000 0.805 833 S N -2.240 113.383 115.700 -0.129 0.000 2.564 833 S HA 0.158 4.620 4.470 -0.014 0.000 0.231 833 S C 1.630 176.168 174.600 -0.103 0.000 1.067 833 S CA -0.093 58.050 58.200 -0.096 0.000 0.908 833 S CB -0.430 62.721 63.200 -0.082 0.000 0.809 833 S HN -0.092 nan 8.310 nan 0.000 0.491 834 K N 1.193 121.504 120.400 -0.148 0.000 2.551 834 K HA 0.296 4.608 4.320 -0.014 0.000 0.192 834 K C -0.199 176.343 176.600 -0.098 0.000 1.027 834 K CA -0.004 56.208 56.287 -0.125 0.000 1.059 834 K CB -0.330 32.072 32.500 -0.164 0.000 0.831 834 K HN 0.452 nan 8.250 nan 0.000 0.508 835 L N 1.910 123.079 121.223 -0.090 0.000 2.292 835 L HA 0.120 4.451 4.340 -0.014 0.000 0.284 835 L C 0.672 177.512 176.870 -0.050 0.000 1.065 835 L CA -0.281 54.518 54.840 -0.069 0.000 0.806 835 L CB 1.074 43.094 42.059 -0.065 0.000 1.175 835 L HN 0.079 nan 8.230 nan 0.000 0.431 836 E N 2.697 122.871 120.200 -0.043 0.000 2.416 836 E HA 0.091 4.432 4.350 -0.014 0.000 0.254 836 E C -0.487 176.094 176.600 -0.031 0.000 1.241 836 E CA -0.375 56.005 56.400 -0.034 0.000 0.969 836 E CB 0.600 30.282 29.700 -0.032 0.000 0.999 836 E HN 0.400 nan 8.360 nan 0.000 0.481 837 K N 1.911 122.296 120.400 -0.026 0.000 2.298 837 K HA 0.047 4.359 4.320 -0.014 0.000 0.280 837 K C 0.092 176.679 176.600 -0.022 0.000 1.032 837 K CA -0.175 56.099 56.287 -0.023 0.000 0.958 837 K CB 0.355 32.843 32.500 -0.019 0.000 0.978 837 K HN 0.445 nan 8.250 nan 0.000 0.472 838 N N 2.109 120.797 118.700 -0.020 0.000 2.693 838 N HA -0.214 4.517 4.740 -0.014 0.000 0.249 838 N C -0.614 174.883 175.510 -0.023 0.000 1.119 838 N CA 0.942 53.980 53.050 -0.020 0.000 0.717 838 N CB -0.552 37.925 38.487 -0.018 0.000 1.071 838 N HN 0.700 nan 8.380 nan 0.000 0.555 839 E N 0.697 120.881 120.200 -0.025 0.000 2.289 839 E HA 0.098 4.440 4.350 -0.014 0.000 0.278 839 E C -0.607 175.978 176.600 -0.025 0.000 1.032 839 E CA -0.471 55.912 56.400 -0.028 0.000 0.854 839 E CB 0.596 30.276 29.700 -0.032 0.000 1.046 839 E HN 0.024 nan 8.360 nan 0.000 0.409 840 D N 4.330 124.715 120.400 -0.025 0.000 2.347 840 D HA 0.025 4.656 4.640 -0.014 0.000 0.235 840 D C 0.380 176.670 176.300 -0.017 0.000 1.149 840 D CA -0.180 53.809 54.000 -0.020 0.000 0.850 840 D CB 1.689 42.477 40.800 -0.020 0.000 1.061 840 D HN 0.349 nan 8.370 nan 0.000 0.487 841 V N 4.386 124.292 119.914 -0.013 0.000 3.041 841 V HA -0.123 3.988 4.120 -0.014 0.000 0.260 841 V C 1.532 177.627 176.094 0.002 0.000 1.105 841 V CA 1.463 63.758 62.300 -0.008 0.000 1.125 841 V CB -0.353 31.465 31.823 -0.008 0.000 0.730 841 V HN 0.458 nan 8.190 nan 0.000 0.479 842 N N -0.901 117.800 118.700 0.002 0.000 2.250 842 N HA -0.108 4.623 4.740 -0.014 0.000 0.181 842 N C 1.771 177.287 175.510 0.009 0.000 1.017 842 N CA 1.617 54.672 53.050 0.008 0.000 0.866 842 N CB -0.122 38.369 38.487 0.006 0.000 0.985 842 N HN 0.357 nan 8.380 nan 0.000 0.429 843 T N 0.553 115.108 114.554 0.001 0.000 2.708 843 T HA -0.105 4.236 4.350 -0.014 0.000 0.266 843 T C 1.395 176.102 174.700 0.012 0.000 1.037 843 T CA 1.153 63.252 62.100 -0.002 0.000 1.146 843 T CB -0.439 68.415 68.868 -0.024 0.000 0.865 843 T HN 0.326 nan 8.240 nan 0.000 0.435 844 N N 0.867 119.572 118.700 0.008 0.000 2.018 844 N HA -0.137 4.594 4.740 -0.014 0.000 0.196 844 N C 1.822 177.363 175.510 0.053 0.000 1.043 844 N CA 1.152 54.220 53.050 0.031 0.000 0.856 844 N CB -0.343 38.150 38.487 0.010 0.000 1.042 844 N HN 0.118 nan 8.380 nan 0.000 0.423 845 L N 1.757 122.997 121.223 0.030 0.000 2.021 845 L HA -0.213 4.118 4.340 -0.014 0.000 0.215 845 L C 2.120 179.007 176.870 0.028 0.000 1.074 845 L CA 1.877 56.730 54.840 0.022 0.000 0.760 845 L CB -1.210 40.861 42.059 0.020 0.000 0.889 845 L HN 0.164 nan 8.230 nan 0.000 0.433 846 T N -1.557 113.021 114.554 0.040 0.000 2.607 846 T HA -0.321 4.021 4.350 -0.014 0.000 0.267 846 T C 1.815 176.555 174.700 0.067 0.000 1.049 846 T CA 1.974 64.101 62.100 0.046 0.000 1.162 846 T CB -0.617 68.278 68.868 0.046 0.000 0.863 846 T HN 0.654 nan 8.240 nan 0.000 0.424 847 H N 0.723 119.776 119.070 -0.029 0.000 2.387 847 H HA -0.006 4.541 4.556 -0.014 0.000 0.299 847 H C 2.064 177.360 175.328 -0.053 0.000 1.099 847 H CA 1.329 57.355 56.048 -0.037 0.000 1.315 847 H CB -0.564 29.178 29.762 -0.033 0.000 1.380 847 H HN 0.196 nan 8.280 nan 0.000 0.513 848 L N 0.049 121.247 121.223 -0.042 0.000 2.017 848 L HA -0.114 4.218 4.340 -0.014 0.000 0.208 848 L C 2.236 178.989 176.870 -0.195 0.000 1.073 848 L CA 1.537 56.287 54.840 -0.151 0.000 0.745 848 L CB -0.716 41.299 42.059 -0.073 0.000 0.894 848 L HN 0.396 nan 8.230 nan 0.000 0.432 849 L N -0.458 120.685 121.223 -0.133 0.000 2.043 849 L HA -0.290 4.042 4.340 -0.014 0.000 0.212 849 L C 2.198 178.964 176.870 -0.174 0.000 1.075 849 L CA 2.108 56.853 54.840 -0.157 0.000 0.752 849 L CB -0.871 41.159 42.059 -0.049 0.000 0.891 849 L HN 0.449 nan 8.230 nan 0.000 0.432 850 N N 0.087 118.712 118.700 -0.125 0.000 2.120 850 N HA -0.165 4.567 4.740 -0.014 0.000 0.188 850 N C 1.913 177.323 175.510 -0.166 0.000 1.024 850 N CA 1.102 54.087 53.050 -0.109 0.000 0.852 850 N CB -0.128 38.323 38.487 -0.060 0.000 1.003 850 N HN 0.268 nan 8.380 nan 0.000 0.424 851 I N 0.923 121.343 120.570 -0.250 0.000 2.179 851 I HA -0.263 3.899 4.170 -0.014 0.000 0.242 851 I C 2.040 178.008 176.117 -0.247 0.000 1.088 851 I CA 1.050 62.196 61.300 -0.256 0.000 1.357 851 I CB -0.289 37.520 38.000 -0.319 0.000 1.051 851 I HN 0.153 nan 8.210 nan 0.000 0.409 852 L N 0.015 121.043 121.223 -0.325 0.000 2.017 852 L HA -0.222 4.110 4.340 -0.014 0.000 0.208 852 L C 2.755 179.382 176.870 -0.404 0.000 1.073 852 L CA 1.425 55.979 54.840 -0.476 0.000 0.745 852 L CB -0.523 41.043 42.059 -0.822 0.000 0.894 852 L HN 0.213 nan 8.230 nan 0.000 0.432 853 S N -0.550 114.983 115.700 -0.278 0.000 2.359 853 S HA -0.284 4.178 4.470 -0.014 0.000 0.224 853 S C 1.861 176.428 174.600 -0.055 0.000 1.035 853 S CA 1.745 59.911 58.200 -0.057 0.000 1.018 853 S CB -0.321 62.880 63.200 0.002 0.000 0.876 853 S HN 0.446 nan 8.310 nan 0.000 0.448 854 E N 0.684 120.830 120.200 -0.090 0.000 2.077 854 E HA -0.186 4.155 4.350 -0.014 0.000 0.193 854 E C 2.080 178.622 176.600 -0.097 0.000 0.989 854 E CA 1.089 57.443 56.400 -0.076 0.000 0.800 854 E CB -0.167 29.482 29.700 -0.085 0.000 0.746 854 E HN 0.392 nan 8.360 nan 0.000 0.452 855 L N 0.131 121.270 121.223 -0.139 0.000 2.023 855 L HA -0.101 4.231 4.340 -0.014 0.000 0.205 855 L C 2.191 178.946 176.870 -0.190 0.000 1.073 855 L CA 1.413 56.160 54.840 -0.155 0.000 0.745 855 L CB -0.418 41.539 42.059 -0.169 0.000 0.900 855 L HN 0.040 nan 8.230 nan 0.000 0.435 856 V N -0.224 119.555 119.914 -0.226 0.000 2.548 856 V HA -0.190 3.922 4.120 -0.014 0.000 0.249 856 V C 2.502 178.309 176.094 -0.478 0.000 1.055 856 V CA 1.655 63.694 62.300 -0.435 0.000 1.065 856 V CB -0.722 30.898 31.823 -0.339 0.000 0.681 856 V HN 0.485 nan 8.190 nan 0.000 0.462 857 E N 0.198 120.309 120.200 -0.149 0.000 2.085 857 E HA -0.281 4.060 4.350 -0.014 0.000 0.194 857 E C 2.258 178.854 176.600 -0.006 0.000 0.994 857 E CA 1.477 57.883 56.400 0.010 0.000 0.801 857 E CB -0.111 29.614 29.700 0.043 0.000 0.743 857 E HN 0.498 nan 8.360 nan 0.000 0.453 858 K N 0.216 120.575 120.400 -0.068 0.000 2.155 858 K HA -0.047 4.264 4.320 -0.014 0.000 0.203 858 K C 1.940 178.491 176.600 -0.082 0.000 1.052 858 K CA 0.716 56.970 56.287 -0.055 0.000 0.948 858 K CB 0.095 32.549 32.500 -0.078 0.000 0.728 858 K HN 0.101 nan 8.250 nan 0.000 0.448 859 I N -0.224 120.233 120.570 -0.188 0.000 2.252 859 I HA -0.229 3.933 4.170 -0.014 0.000 0.245 859 I C 1.596 177.658 176.117 -0.091 0.000 1.102 859 I CA 0.965 62.129 61.300 -0.227 0.000 1.385 859 I CB -0.181 37.595 38.000 -0.373 0.000 1.064 859 I HN 0.071 nan 8.210 nan 0.000 0.414 860 F N 0.379 120.262 119.950 -0.111 0.000 2.186 860 F HA -0.099 4.421 4.527 -0.012 0.000 0.299 860 F C 2.084 177.987 175.800 0.170 0.000 1.090 860 F CA 0.980 58.948 58.000 -0.054 0.000 1.307 860 F CB -0.560 38.415 39.000 -0.043 0.000 1.019 860 F HN 0.045 nan 8.300 nan 0.000 0.489 861 M N -0.514 119.264 119.600 0.297 0.000 2.652 861 M HA 0.254 4.726 4.480 -0.014 0.000 0.226 861 M C 1.097 177.509 176.300 0.186 0.000 1.244 861 M CA 0.089 55.519 55.300 0.217 0.000 0.986 861 M CB -1.375 31.313 32.600 0.145 0.000 1.666 861 M HN 0.084 nan 8.290 nan 0.000 0.460 862 A N -1.183 121.800 122.820 0.272 0.000 2.571 862 A HA 0.217 4.529 4.320 -0.014 0.000 0.274 862 A C 1.846 179.687 177.584 0.428 0.000 1.196 862 A CA 0.303 52.489 52.037 0.250 0.000 0.957 862 A CB 0.011 19.078 19.000 0.112 0.000 1.150 862 A HN 0.340 nan 8.150 nan 0.000 0.539 863 S N 0.578 116.557 115.700 0.465 0.000 2.387 863 S HA -0.186 4.275 4.470 -0.014 0.000 0.230 863 S C 1.456 176.103 174.600 0.078 0.000 1.035 863 S CA 1.823 60.159 58.200 0.227 0.000 1.014 863 S CB -0.235 63.049 63.200 0.139 0.000 0.836 863 S HN 0.552 nan 8.310 nan 0.000 0.466 864 E N 0.469 120.726 120.200 0.096 0.000 2.511 864 E HA 0.077 4.418 4.350 -0.014 0.000 0.196 864 E C 1.396 178.016 176.600 0.033 0.000 1.066 864 E CA 0.191 56.614 56.400 0.038 0.000 0.871 864 E CB -0.023 29.696 29.700 0.031 0.000 0.863 864 E HN 0.569 nan 8.360 nan 0.000 0.520 865 I N 0.205 120.833 120.570 0.096 0.000 3.783 865 I HA 0.015 4.176 4.170 -0.014 0.000 0.310 865 I C 0.808 176.995 176.117 0.118 0.000 1.274 865 I CA -0.154 61.204 61.300 0.096 0.000 1.294 865 I CB -0.215 37.851 38.000 0.109 0.000 1.051 865 I HN 0.033 nan 8.210 nan 0.000 0.435 866 L N 3.802 125.036 121.223 0.019 0.000 2.462 866 L HA 0.189 4.520 4.340 -0.014 0.000 0.272 866 L C -1.958 174.844 176.870 -0.114 0.000 1.166 866 L CA -1.108 53.622 54.840 -0.183 0.000 0.880 866 L CB -0.219 41.646 42.059 -0.323 0.000 1.142 866 L HN -0.113 nan 8.230 nan 0.000 0.473 867 P HA -0.003 nan 4.420 nan 0.000 0.266 867 P C -2.098 175.147 177.300 -0.092 0.000 1.186 867 P CA -0.724 62.321 63.100 -0.091 0.000 0.767 867 P CB 0.027 31.663 31.700 -0.105 0.000 0.820 868 P HA -0.148 nan 4.420 nan 0.000 0.216 868 P C 1.169 178.447 177.300 -0.037 0.000 1.153 868 P CA 1.839 64.912 63.100 -0.045 0.000 0.848 868 P CB -0.413 31.263 31.700 -0.041 0.000 0.787 869 T N 0.017 114.547 114.554 -0.040 0.000 2.821 869 T HA -0.124 4.217 4.350 -0.014 0.000 0.267 869 T C 1.674 176.372 174.700 -0.002 0.000 1.046 869 T CA 0.867 62.959 62.100 -0.012 0.000 1.139 869 T CB -0.914 67.959 68.868 0.010 0.000 0.871 869 T HN -0.001 nan 8.240 nan 0.000 0.454 870 L N 1.456 122.631 121.223 -0.079 0.000 2.056 870 L HA 0.043 4.375 4.340 -0.014 0.000 0.207 870 L C 2.424 178.992 176.870 -0.503 0.000 1.078 870 L CA 1.557 56.236 54.840 -0.269 0.000 0.749 870 L CB -0.514 41.323 42.059 -0.370 0.000 0.901 870 L HN 0.045 nan 8.230 nan 0.000 0.433 871 R N -1.751 118.586 120.500 -0.271 0.000 2.105 871 R HA -0.239 4.092 4.340 -0.014 0.000 0.239 871 R C 2.255 178.535 176.300 -0.033 0.000 1.135 871 R CA 1.857 57.882 56.100 -0.124 0.000 0.967 871 R CB -0.843 29.430 30.300 -0.045 0.000 0.861 871 R HN 0.444 nan 8.270 nan 0.000 0.442 872 Y N 1.551 121.771 120.300 -0.134 0.000 2.165 872 Y HA -0.198 4.343 4.550 -0.014 0.000 0.286 872 Y C 1.983 177.823 175.900 -0.100 0.000 1.155 872 Y CA 1.493 59.538 58.100 -0.093 0.000 1.164 872 Y CB -0.172 38.235 38.460 -0.088 0.000 0.978 872 Y HN -0.070 nan 8.280 nan 0.000 0.513 873 I N -1.164 119.341 120.570 -0.108 0.000 2.315 873 I HA -0.333 3.829 4.170 -0.014 0.000 0.248 873 I C 1.773 177.810 176.117 -0.134 0.000 1.117 873 I CA 1.024 62.206 61.300 -0.196 0.000 1.404 873 I CB -0.588 37.269 38.000 -0.238 0.000 1.071 873 I HN 0.185 nan 8.210 nan 0.000 0.419 874 Y N 1.164 121.360 120.300 -0.173 0.000 2.207 874 Y HA -0.144 4.397 4.550 -0.014 0.000 0.287 874 Y C 2.606 178.421 175.900 -0.143 0.000 1.156 874 Y CA 0.827 58.835 58.100 -0.153 0.000 1.182 874 Y CB -1.673 36.713 38.460 -0.124 0.000 0.979 874 Y HN 0.125 nan 8.280 nan 0.000 0.521 875 G N -1.120 107.665 108.800 -0.026 0.000 2.404 875 G HA2 -0.239 3.713 3.960 -0.014 0.000 0.215 875 G HA3 -0.239 3.713 3.960 -0.014 0.000 0.215 875 G C 1.945 176.727 174.900 -0.197 0.000 1.174 875 G CA 1.144 46.169 45.100 -0.124 0.000 0.780 875 G HN 0.457 nan 8.290 nan 0.000 0.537 876 c N 0.283 118.691 118.600 -0.320 0.000 2.385 876 c HA -0.085 4.476 4.570 -0.014 0.000 0.275 876 c C 2.920 176.935 174.090 -0.125 0.000 1.207 876 c CA 0.873 57.041 56.329 -0.269 0.000 1.760 876 c CB -1.048 41.302 42.510 -0.267 0.000 2.051 876 c HN 0.445 nan 8.230 nan 0.000 0.467 877 L N -0.253 120.939 121.223 -0.051 0.000 2.083 877 L HA -0.212 4.119 4.340 -0.014 0.000 0.209 877 L C 2.718 179.625 176.870 0.062 0.000 1.083 877 L CA 1.564 56.433 54.840 0.047 0.000 0.752 877 L CB -0.638 41.471 42.059 0.083 0.000 0.899 877 L HN 0.533 nan 8.230 nan 0.000 0.433 878 Q N -0.800 119.011 119.800 0.018 0.000 2.137 878 Q HA -0.113 4.219 4.340 -0.014 0.000 0.198 878 Q C 2.171 178.167 176.000 -0.007 0.000 0.960 878 Q CA 0.608 56.428 55.803 0.029 0.000 0.847 878 Q CB 0.106 28.853 28.738 0.016 0.000 0.915 878 Q HN 0.261 nan 8.270 nan 0.000 0.448 879 K N 0.631 120.978 120.400 -0.088 0.000 2.032 879 K HA -0.099 4.213 4.320 -0.014 0.000 0.209 879 K C 2.215 178.615 176.600 -0.333 0.000 1.048 879 K CA 1.264 57.428 56.287 -0.205 0.000 0.927 879 K CB -0.266 32.072 32.500 -0.269 0.000 0.712 879 K HN 0.069 nan 8.250 nan 0.000 0.441 880 S N 1.057 116.634 115.700 -0.204 0.000 2.354 880 S HA -0.142 4.320 4.470 -0.014 0.000 0.219 880 S C 2.184 176.790 174.600 0.010 0.000 1.035 880 S CA 1.814 59.938 58.200 -0.127 0.000 1.037 880 S CB -0.604 62.591 63.200 -0.009 0.000 0.956 880 S HN 0.300 nan 8.310 nan 0.000 0.428 881 V N 0.484 120.475 119.914 0.127 0.000 2.568 881 V HA -0.223 3.889 4.120 -0.014 0.000 0.253 881 V C 1.964 178.217 176.094 0.265 0.000 1.072 881 V CA 1.703 64.174 62.300 0.286 0.000 1.084 881 V CB -1.038 30.982 31.823 0.328 0.000 0.676 881 V HN 0.395 nan 8.190 nan 0.000 0.469 882 Q N -0.598 119.310 119.800 0.181 0.000 2.096 882 Q HA -0.115 4.217 4.340 -0.014 0.000 0.197 882 Q C 2.292 178.439 176.000 0.244 0.000 0.964 882 Q CA 1.663 57.590 55.803 0.206 0.000 0.838 882 Q CB -0.195 28.657 28.738 0.191 0.000 0.906 882 Q HN 0.757 nan 8.270 nan 0.000 0.444 883 H N 0.109 119.181 119.070 0.003 0.000 2.457 883 H HA -0.064 4.484 4.556 -0.014 0.000 0.294 883 H C 1.786 177.048 175.328 -0.109 0.000 1.064 883 H CA 1.226 57.249 56.048 -0.042 0.000 1.330 883 H CB 0.134 29.867 29.762 -0.048 0.000 1.395 883 H HN 0.003 nan 8.280 nan 0.000 0.541 884 K N -0.712 119.663 120.400 -0.041 0.000 2.078 884 K HA -0.002 4.309 4.320 -0.014 0.000 0.203 884 K C -0.125 176.191 176.600 -0.474 0.000 1.043 884 K CA 0.608 56.657 56.287 -0.396 0.000 0.960 884 K CB 0.484 32.553 32.500 -0.718 0.000 0.761 884 K HN 0.133 nan 8.250 nan 0.000 0.448 885 W N 1.748 123.076 121.300 0.047 0.000 2.374 885 W HA 0.288 4.939 4.660 -0.014 0.000 0.302 885 W C -2.215 174.324 176.519 0.033 0.000 0.942 885 W CA -2.089 55.275 57.345 0.032 0.000 1.666 885 W CB 1.089 30.565 29.460 0.026 0.000 1.593 885 W HN 0.105 nan 8.180 nan 0.000 0.412 886 P HA -0.127 nan 4.420 nan 0.000 0.219 886 P C 1.725 179.089 177.300 0.107 0.000 1.150 886 P CA 2.021 65.187 63.100 0.111 0.000 0.814 886 P CB 0.116 31.846 31.700 0.050 0.000 0.787 887 T N -5.637 108.989 114.554 0.121 0.000 3.100 887 T HA 0.066 4.408 4.350 -0.014 0.000 0.253 887 T C 0.759 175.508 174.700 0.082 0.000 1.118 887 T CA 0.008 62.160 62.100 0.088 0.000 1.058 887 T CB -0.719 68.198 68.868 0.081 0.000 0.953 887 T HN -0.105 nan 8.240 nan 0.000 0.515 888 N N 1.080 119.847 118.700 0.112 0.000 2.511 888 N HA 0.308 5.039 4.740 -0.014 0.000 0.249 888 N C 0.423 175.969 175.510 0.060 0.000 0.971 888 N CA -0.297 52.792 53.050 0.064 0.000 0.938 888 N CB 1.506 40.013 38.487 0.033 0.000 1.131 888 N HN 0.000 nan 8.380 nan 0.000 0.505 889 T N 0.595 115.169 114.554 0.034 0.000 3.088 889 T HA -0.049 4.293 4.350 -0.014 0.000 0.259 889 T C 1.488 176.199 174.700 0.019 0.000 1.122 889 T CA 0.825 62.944 62.100 0.033 0.000 1.095 889 T CB 0.102 68.984 68.868 0.022 0.000 0.930 889 T HN 0.497 nan 8.240 nan 0.000 0.508 890 T N 1.428 115.981 114.554 -0.001 0.000 3.043 890 T HA 0.092 4.434 4.350 -0.014 0.000 0.263 890 T C 1.944 176.635 174.700 -0.015 0.000 1.094 890 T CA 0.361 62.451 62.100 -0.017 0.000 1.127 890 T CB -0.220 68.624 68.868 -0.040 0.000 0.905 890 T HN 0.069 nan 8.240 nan 0.000 0.490 891 M N 1.800 121.394 119.600 -0.011 0.000 2.229 891 M HA 0.021 4.493 4.480 -0.014 0.000 0.264 891 M C 2.339 178.668 176.300 0.048 0.000 1.063 891 M CA 1.141 56.438 55.300 -0.005 0.000 1.114 891 M CB -0.891 31.707 32.600 -0.004 0.000 1.387 891 M HN 0.429 nan 8.290 nan 0.000 0.420 892 R N 0.164 120.700 120.500 0.059 0.000 2.193 892 R HA -0.108 4.224 4.340 -0.014 0.000 0.229 892 R C 1.503 177.829 176.300 0.044 0.000 1.110 892 R CA 1.957 58.096 56.100 0.064 0.000 0.988 892 R CB -0.821 29.513 30.300 0.056 0.000 0.871 892 R HN 0.451 nan 8.270 nan 0.000 0.458 893 T N -2.025 112.548 114.554 0.033 0.000 3.004 893 T HA 0.165 4.506 4.350 -0.014 0.000 0.243 893 T C 2.029 176.750 174.700 0.035 0.000 1.020 893 T CA -0.098 62.021 62.100 0.031 0.000 1.145 893 T CB -0.185 68.698 68.868 0.024 0.000 0.876 893 T HN 0.133 nan 8.240 nan 0.000 0.449 894 R N 0.544 121.055 120.500 0.019 0.000 2.113 894 R HA -0.081 4.250 4.340 -0.014 0.000 0.244 894 R C 2.474 178.799 176.300 0.042 0.000 1.142 894 R CA 1.621 57.729 56.100 0.012 0.000 0.953 894 R CB -0.996 29.293 30.300 -0.019 0.000 0.860 894 R HN 0.294 nan 8.270 nan 0.000 0.438 895 V N 0.531 120.489 119.914 0.073 0.000 2.720 895 V HA -0.152 3.959 4.120 -0.014 0.000 0.256 895 V C 1.811 177.999 176.094 0.157 0.000 1.082 895 V CA 1.496 63.884 62.300 0.146 0.000 1.101 895 V CB 0.178 32.128 31.823 0.211 0.000 0.693 895 V HN 0.154 nan 8.190 nan 0.000 0.479 896 V N -1.009 118.941 119.914 0.061 0.000 2.685 896 V HA -0.063 4.049 4.120 -0.014 0.000 0.244 896 V C 2.541 178.631 176.094 -0.006 0.000 1.054 896 V CA 1.660 63.913 62.300 -0.079 0.000 1.076 896 V CB 0.122 31.833 31.823 -0.187 0.000 0.725 896 V HN 0.629 nan 8.190 nan 0.000 0.467 897 S N 1.412 117.171 115.700 0.097 0.000 2.382 897 S HA -0.121 4.340 4.470 -0.014 0.000 0.228 897 S C 2.048 176.755 174.600 0.179 0.000 1.027 897 S CA 1.807 60.147 58.200 0.233 0.000 0.991 897 S CB -0.588 62.695 63.200 0.138 0.000 0.823 897 S HN 0.599 nan 8.310 nan 0.000 0.469 898 G N -0.902 107.922 108.800 0.039 0.000 2.535 898 G HA2 -0.002 3.950 3.960 -0.014 0.000 0.218 898 G HA3 -0.002 3.950 3.960 -0.014 0.000 0.218 898 G C 0.915 175.673 174.900 -0.238 0.000 1.122 898 G CA 0.583 45.622 45.100 -0.101 0.000 0.769 898 G HN 0.570 nan 8.290 nan 0.000 0.549 899 F N -1.128 118.822 119.950 -0.001 0.000 2.479 899 F HA 0.226 4.744 4.527 -0.014 0.000 0.280 899 F C 2.400 178.211 175.800 0.018 0.000 0.982 899 F CA 0.292 58.291 58.000 -0.002 0.000 1.276 899 F CB -0.540 38.442 39.000 -0.029 0.000 1.137 899 F HN -0.020 nan 8.300 nan 0.000 0.660 900 V N -0.587 119.404 119.914 0.129 0.000 2.515 900 V HA -0.221 3.891 4.120 -0.014 0.000 0.250 900 V C 1.665 177.668 176.094 -0.151 0.000 1.058 900 V CA 2.014 64.304 62.300 -0.017 0.000 1.064 900 V CB -0.256 31.472 31.823 -0.158 0.000 0.675 900 V HN 0.226 nan 8.190 nan 0.000 0.461 901 F N -1.317 118.715 119.950 0.136 0.000 2.389 901 F HA 0.203 4.721 4.527 -0.016 0.000 0.275 901 F C 1.803 177.658 175.800 0.091 0.000 1.009 901 F CA 1.184 59.253 58.000 0.114 0.000 1.187 901 F CB -0.871 38.178 39.000 0.082 0.000 1.139 901 F HN 0.058 nan 8.300 nan 0.000 0.613 902 L N 0.608 121.983 121.223 0.253 0.000 2.043 902 L HA -0.166 4.166 4.340 -0.014 0.000 0.212 902 L C 1.733 178.672 176.870 0.114 0.000 1.075 902 L CA 2.064 56.986 54.840 0.137 0.000 0.752 902 L CB -0.348 41.742 42.059 0.052 0.000 0.891 902 L HN 0.062 nan 8.230 nan 0.000 0.432 903 R N -2.146 118.425 120.500 0.118 0.000 2.509 903 R HA 0.192 4.523 4.340 -0.014 0.000 0.300 903 R C 0.596 177.018 176.300 0.203 0.000 0.985 903 R CA 0.113 56.297 56.100 0.140 0.000 1.092 903 R CB 0.507 30.885 30.300 0.130 0.000 1.237 903 R HN 0.283 nan 8.270 nan 0.000 0.546 904 L N -1.260 120.083 121.223 0.200 0.000 2.603 904 L HA 0.243 4.575 4.340 -0.014 0.000 0.189 904 L C 1.192 178.177 176.870 0.192 0.000 1.082 904 L CA 0.749 55.736 54.840 0.244 0.000 0.921 904 L CB 0.063 42.241 42.059 0.198 0.000 1.694 904 L HN -0.112 nan 8.230 nan 0.000 0.491 905 I N 0.017 120.640 120.570 0.088 0.000 2.339 905 I HA -0.154 4.008 4.170 -0.014 0.000 0.245 905 I C 2.481 178.656 176.117 0.096 0.000 1.096 905 I CA 1.242 62.559 61.300 0.028 0.000 1.408 905 I CB -1.095 36.831 38.000 -0.123 0.000 1.092 905 I HN 0.350 nan 8.210 nan 0.000 0.423 906 C N 1.484 120.875 119.300 0.151 0.000 2.446 906 C HA -0.051 4.400 4.460 -0.014 0.000 0.277 906 C C 0.271 175.339 174.990 0.130 0.000 1.275 906 C CA 0.656 59.761 59.018 0.146 0.000 1.727 906 C CB -1.784 26.054 27.740 0.164 0.000 2.010 906 C HN 0.304 nan 8.230 nan 0.000 0.486 907 P HA -0.104 nan 4.420 nan 0.000 0.215 907 P C 1.580 178.987 177.300 0.179 0.000 1.153 907 P CA 2.443 65.634 63.100 0.151 0.000 0.853 907 P CB -0.180 31.620 31.700 0.166 0.000 0.788 908 A N -1.172 121.803 122.820 0.257 0.000 2.019 908 A HA -0.149 4.162 4.320 -0.014 0.000 0.219 908 A C 2.147 179.813 177.584 0.137 0.000 1.164 908 A CA 1.213 53.429 52.037 0.298 0.000 0.644 908 A CB -1.495 17.656 19.000 0.252 0.000 0.805 908 A HN 0.133 nan 8.150 nan 0.000 0.449 909 I N -0.577 120.046 120.570 0.089 0.000 2.193 909 I HA -0.207 3.955 4.170 -0.014 0.000 0.240 909 I C 2.273 178.418 176.117 0.046 0.000 1.084 909 I CA 1.029 62.356 61.300 0.045 0.000 1.365 909 I CB -0.326 37.698 38.000 0.039 0.000 1.064 909 I HN 0.265 nan 8.210 nan 0.000 0.410 910 L N 0.116 121.376 121.223 0.061 0.000 2.093 910 L HA -0.112 4.219 4.340 -0.014 0.000 0.208 910 L C 0.772 177.671 176.870 0.047 0.000 1.085 910 L CA 0.895 55.765 54.840 0.050 0.000 0.755 910 L CB -0.429 41.663 42.059 0.056 0.000 0.904 910 L HN 0.295 nan 8.230 nan 0.000 0.435 911 N N -0.605 118.133 118.700 0.064 0.000 2.664 911 N HA 0.208 4.940 4.740 -0.014 0.000 0.257 911 N C -2.260 173.298 175.510 0.080 0.000 1.108 911 N CA -1.900 51.184 53.050 0.057 0.000 0.822 911 N CB 1.343 39.858 38.487 0.046 0.000 1.199 911 N HN -0.235 nan 8.380 nan 0.000 0.529 912 P HA 0.080 nan 4.420 nan 0.000 0.242 912 P C 0.338 177.693 177.300 0.092 0.000 1.197 912 P CA 0.683 63.830 63.100 0.078 0.000 0.765 912 P CB 0.285 32.000 31.700 0.024 0.000 0.936 913 R N -1.708 118.830 120.500 0.063 0.000 2.317 913 R HA 0.229 4.560 4.340 -0.014 0.000 0.208 913 R C 1.810 178.119 176.300 0.015 0.000 0.914 913 R CA 0.150 56.277 56.100 0.045 0.000 1.060 913 R CB -0.438 29.875 30.300 0.021 0.000 1.015 913 R HN 0.101 nan 8.270 nan 0.000 0.498 914 M N -0.187 119.409 119.600 -0.007 0.000 2.108 914 M HA -0.100 4.371 4.480 -0.014 0.000 0.261 914 M C 0.965 177.036 176.300 -0.381 0.000 1.066 914 M CA 1.844 57.013 55.300 -0.218 0.000 1.107 914 M CB -0.306 32.117 32.600 -0.294 0.000 1.356 914 M HN 0.116 nan 8.290 nan 0.000 0.406 915 F N -1.037 118.966 119.950 0.087 0.000 2.678 915 F HA 0.232 4.750 4.527 -0.016 0.000 0.305 915 F C 0.692 176.614 175.800 0.202 0.000 1.090 915 F CA -0.258 57.826 58.000 0.140 0.000 1.272 915 F CB -0.471 38.651 39.000 0.203 0.000 1.060 915 F HN 0.283 nan 8.300 nan 0.000 0.576 916 N N 0.695 119.545 118.700 0.249 0.000 2.756 916 N HA -0.208 4.524 4.740 -0.014 0.000 0.248 916 N C 0.835 176.474 175.510 0.216 0.000 1.062 916 N CA -0.008 53.158 53.050 0.193 0.000 0.696 916 N CB -0.927 37.656 38.487 0.159 0.000 0.946 916 N HN 0.285 nan 8.380 nan 0.000 0.548 917 I N -0.681 119.944 120.570 0.093 0.000 2.333 917 I HA -0.028 4.134 4.170 -0.014 0.000 0.246 917 I C 1.294 177.364 176.117 -0.078 0.000 1.106 917 I CA 0.834 62.030 61.300 -0.174 0.000 1.411 917 I CB 0.034 37.908 38.000 -0.209 0.000 1.082 917 I HN 0.295 nan 8.210 nan 0.000 0.420 918 I N -1.150 119.412 120.570 -0.014 0.000 3.436 918 I HA 0.186 4.347 4.170 -0.014 0.000 0.296 918 I C 0.605 176.729 176.117 0.012 0.000 1.143 918 I CA -0.102 61.193 61.300 -0.009 0.000 1.009 918 I CB 1.901 39.895 38.000 -0.010 0.000 1.301 918 I HN -0.020 nan 8.210 nan 0.000 0.503 919 S N -0.378 115.326 115.700 0.008 0.000 3.053 919 S HA 0.484 4.945 4.470 -0.014 0.000 0.255 919 S C -0.704 173.900 174.600 0.007 0.000 0.976 919 S CA -0.553 57.654 58.200 0.011 0.000 1.159 919 S CB -0.174 63.033 63.200 0.012 0.000 1.110 919 S HN 0.525 nan 8.310 nan 0.000 0.633 920 D N 1.383 121.785 120.400 0.004 0.000 2.645 920 D HA 0.390 5.021 4.640 -0.014 0.000 0.228 920 D C -1.024 175.277 176.300 0.002 0.000 1.148 920 D CA -0.337 53.664 54.000 0.002 0.000 0.860 920 D CB 2.429 43.228 40.800 -0.001 0.000 1.548 920 D HN 0.042 nan 8.370 nan 0.000 0.460 921 S N 1.687 117.389 115.700 0.002 0.000 2.505 921 S HA 0.314 4.775 4.470 -0.014 0.000 0.276 921 S C -2.102 172.498 174.600 0.001 0.000 1.274 921 S CA -0.825 57.377 58.200 0.003 0.000 1.053 921 S CB 0.475 63.677 63.200 0.002 0.000 0.919 921 S HN 0.209 nan 8.310 nan 0.000 0.490 922 P HA 0.074 nan 4.420 nan 0.000 0.266 922 P C -0.019 177.281 177.300 -0.001 0.000 1.195 922 P CA -0.182 62.919 63.100 0.000 0.000 0.768 922 P CB 0.355 32.056 31.700 0.002 0.000 0.838 923 S N 3.339 119.038 115.700 -0.002 0.000 2.589 923 S HA 0.174 4.636 4.470 -0.014 0.000 0.265 923 S C -1.578 173.020 174.600 -0.003 0.000 1.342 923 S CA -0.759 57.439 58.200 -0.003 0.000 1.005 923 S CB 0.040 63.238 63.200 -0.004 0.000 0.909 923 S HN 0.229 nan 8.310 nan 0.000 0.555 924 P HA -0.053 nan 4.420 nan 0.000 0.216 924 P C 1.285 178.581 177.300 -0.007 0.000 1.150 924 P CA 1.168 64.264 63.100 -0.007 0.000 0.837 924 P CB -0.076 31.618 31.700 -0.009 0.000 0.786 925 I N -0.973 119.593 120.570 -0.006 0.000 2.286 925 I HA -0.192 3.970 4.170 -0.014 0.000 0.245 925 I C 2.342 178.460 176.117 0.002 0.000 1.104 925 I CA 1.235 62.533 61.300 -0.004 0.000 1.397 925 I CB -0.841 37.156 38.000 -0.004 0.000 1.072 925 I HN -0.101 nan 8.210 nan 0.000 0.417 926 A N 1.044 123.865 122.820 0.002 0.000 1.883 926 A HA -0.222 4.089 4.320 -0.014 0.000 0.217 926 A C 2.565 180.149 177.584 0.001 0.000 1.186 926 A CA 2.058 54.096 52.037 0.002 0.000 0.624 926 A CB -0.945 18.055 19.000 -0.000 0.000 0.822 926 A HN 0.431 nan 8.150 nan 0.000 0.444 927 A N -0.954 121.866 122.820 0.001 0.000 1.940 927 A HA -0.204 4.108 4.320 -0.014 0.000 0.219 927 A C 2.259 179.845 177.584 0.004 0.000 1.176 927 A CA 1.913 53.952 52.037 0.003 0.000 0.631 927 A CB -0.475 18.527 19.000 0.003 0.000 0.814 927 A HN 0.351 nan 8.150 nan 0.000 0.446 928 R N -0.403 120.097 120.500 0.000 0.000 2.075 928 R HA -0.057 4.275 4.340 -0.014 0.000 0.232 928 R C 2.186 178.486 176.300 0.001 0.000 1.126 928 R CA 1.997 58.096 56.100 -0.001 0.000 0.963 928 R CB -1.439 28.855 30.300 -0.010 0.000 0.858 928 R HN 0.554 nan 8.270 nan 0.000 0.435 929 T N 1.923 116.476 114.554 -0.000 0.000 2.777 929 T HA -0.052 4.290 4.350 -0.014 0.000 0.266 929 T C 1.961 176.654 174.700 -0.012 0.000 1.040 929 T CA 1.126 63.222 62.100 -0.007 0.000 1.141 929 T CB -0.157 68.708 68.868 -0.006 0.000 0.868 929 T HN 0.155 nan 8.240 nan 0.000 0.444 930 L N 0.184 121.404 121.223 -0.006 0.000 2.079 930 L HA -0.090 4.241 4.340 -0.014 0.000 0.210 930 L C 2.413 179.292 176.870 0.015 0.000 1.081 930 L CA 1.260 56.100 54.840 -0.000 0.000 0.752 930 L CB -0.650 41.413 42.059 0.006 0.000 0.896 930 L HN 0.262 nan 8.230 nan 0.000 0.433 931 I N -0.999 119.583 120.570 0.021 0.000 2.233 931 I HA -0.263 3.899 4.170 -0.014 0.000 0.243 931 I C 2.309 178.450 176.117 0.041 0.000 1.093 931 I CA 0.743 62.064 61.300 0.036 0.000 1.380 931 I CB -0.130 37.892 38.000 0.036 0.000 1.067 931 I HN 0.161 nan 8.210 nan 0.000 0.413 932 L N 0.154 121.393 121.223 0.026 0.000 2.127 932 L HA -0.169 4.163 4.340 -0.014 0.000 0.211 932 L C 2.362 179.238 176.870 0.011 0.000 1.089 932 L CA 1.664 56.515 54.840 0.018 0.000 0.757 932 L CB -0.856 41.204 42.059 0.001 0.000 0.899 932 L HN 0.074 nan 8.230 nan 0.000 0.434 933 V N -0.948 118.963 119.914 -0.005 0.000 2.346 933 V HA -0.113 3.998 4.120 -0.014 0.000 0.244 933 V C 2.618 178.723 176.094 0.018 0.000 1.037 933 V CA 1.259 63.543 62.300 -0.027 0.000 1.029 933 V CB -0.886 30.902 31.823 -0.058 0.000 0.663 933 V HN 0.443 nan 8.190 nan 0.000 0.454 934 A N -0.198 122.645 122.820 0.039 0.000 1.969 934 A HA -0.198 4.113 4.320 -0.014 0.000 0.218 934 A C 2.253 179.895 177.584 0.097 0.000 1.169 934 A CA 1.718 53.798 52.037 0.071 0.000 0.635 934 A CB -0.391 18.652 19.000 0.072 0.000 0.810 934 A HN 0.532 nan 8.150 nan 0.000 0.445 935 K N -0.104 120.360 120.400 0.107 0.000 2.032 935 K HA -0.106 4.206 4.320 -0.014 0.000 0.209 935 K C 2.389 179.131 176.600 0.237 0.000 1.048 935 K CA 1.643 58.026 56.287 0.161 0.000 0.927 935 K CB -0.244 32.353 32.500 0.162 0.000 0.712 935 K HN 0.416 nan 8.250 nan 0.000 0.441 936 S N 0.709 116.560 115.700 0.252 0.000 2.356 936 S HA -0.109 4.352 4.470 -0.014 0.000 0.223 936 S C 2.123 176.830 174.600 0.178 0.000 1.032 936 S CA 1.227 59.625 58.200 0.330 0.000 1.005 936 S CB -0.209 63.112 63.200 0.203 0.000 0.867 936 S HN 0.046 nan 8.310 nan 0.000 0.449 937 V N 1.781 121.759 119.914 0.107 0.000 2.392 937 V HA -0.202 3.910 4.120 -0.014 0.000 0.249 937 V C 2.543 178.607 176.094 -0.050 0.000 1.059 937 V CA 1.907 64.238 62.300 0.051 0.000 1.051 937 V CB -0.724 31.159 31.823 0.100 0.000 0.658 937 V HN 0.362 nan 8.190 nan 0.000 0.455 938 Q N 0.434 120.241 119.800 0.012 0.000 2.123 938 Q HA -0.111 4.221 4.340 -0.014 0.000 0.199 938 Q C 2.040 177.976 176.000 -0.108 0.000 0.966 938 Q CA 1.683 57.471 55.803 -0.024 0.000 0.845 938 Q CB -0.506 28.258 28.738 0.043 0.000 0.907 938 Q HN 0.684 nan 8.270 nan 0.000 0.439 939 N N -0.561 118.061 118.700 -0.130 0.000 2.084 939 N HA -0.164 4.568 4.740 -0.014 0.000 0.190 939 N C 1.562 176.911 175.510 -0.268 0.000 1.030 939 N CA 1.260 54.141 53.050 -0.283 0.000 0.849 939 N CB -0.077 38.028 38.487 -0.637 0.000 1.012 939 N HN 0.227 nan 8.380 nan 0.000 0.423 940 L N 1.581 122.669 121.223 -0.225 0.000 2.046 940 L HA -0.058 4.274 4.340 -0.014 0.000 0.208 940 L C 2.234 178.931 176.870 -0.288 0.000 1.077 940 L CA 1.537 56.236 54.840 -0.235 0.000 0.747 940 L CB -0.854 41.098 42.059 -0.177 0.000 0.896 940 L HN 0.057 nan 8.230 nan 0.000 0.432 941 A N -0.751 121.825 122.820 -0.407 0.000 2.019 941 A HA -0.226 4.086 4.320 -0.014 0.000 0.219 941 A C 1.980 179.416 177.584 -0.245 0.000 1.164 941 A CA 2.122 53.840 52.037 -0.531 0.000 0.644 941 A CB -0.899 17.639 19.000 -0.771 0.000 0.805 941 A HN 0.733 nan 8.150 nan 0.000 0.449 942 N N -1.122 117.465 118.700 -0.189 0.000 2.388 942 N HA 0.336 5.068 4.740 -0.014 0.000 0.176 942 N C -0.187 175.246 175.510 -0.128 0.000 1.062 942 N CA 0.444 53.417 53.050 -0.128 0.000 0.895 942 N CB 0.236 38.655 38.487 -0.112 0.000 1.018 942 N HN 0.265 nan 8.380 nan 0.000 0.456 943 L N -0.196 120.931 121.223 -0.159 0.000 4.021 943 L HA -0.133 4.199 4.340 -0.014 0.000 0.400 943 L C -1.148 175.632 176.870 -0.150 0.000 1.180 943 L CA -0.349 54.404 54.840 -0.146 0.000 0.904 943 L CB -2.104 39.892 42.059 -0.105 0.000 2.111 943 L HN -0.046 nan 8.230 nan 0.000 0.722 944 V N -2.562 117.237 119.914 -0.192 0.000 2.417 944 V HA 0.598 4.709 4.120 -0.014 0.000 0.291 944 V C 0.537 176.457 176.094 -0.289 0.000 1.024 944 V CA -0.888 61.293 62.300 -0.198 0.000 0.861 944 V CB 1.870 33.588 31.823 -0.175 0.000 0.985 944 V HN 0.180 nan 8.190 nan 0.000 0.436 945 E N 1.834 121.906 120.200 -0.214 0.000 2.404 945 E HA 0.314 4.655 4.350 -0.014 0.000 0.261 945 E C 0.049 176.524 176.600 -0.208 0.000 1.074 945 E CA 0.044 56.319 56.400 -0.208 0.000 0.917 945 E CB 0.590 30.238 29.700 -0.087 0.000 0.965 945 E HN 0.591 nan 8.360 nan 0.000 0.433 946 F N 1.427 121.352 119.950 -0.040 0.000 2.022 946 F HA -0.004 4.516 4.527 -0.012 0.000 0.293 946 F C 2.247 178.006 175.800 -0.068 0.000 1.142 946 F CA 1.595 59.558 58.000 -0.062 0.000 1.177 946 F CB -1.157 37.797 39.000 -0.076 0.000 0.982 946 F HN 0.769 nan 8.300 nan 0.000 0.473 947 G N 0.220 109.111 108.800 0.152 0.000 3.310 947 G HA2 -0.434 3.518 3.960 -0.014 0.000 0.355 947 G HA3 -0.434 3.518 3.960 -0.014 0.000 0.355 947 G C 0.997 175.916 174.900 0.032 0.000 1.811 947 G CA 1.168 46.304 45.100 0.060 0.000 2.003 947 G HN 0.795 nan 8.290 nan 0.000 1.001 948 A N 0.035 122.868 122.820 0.021 0.000 2.990 948 A HA 0.638 4.949 4.320 -0.014 0.000 0.282 948 A C 0.804 178.397 177.584 0.014 0.000 1.688 948 A CA 1.462 53.505 52.037 0.010 0.000 1.391 948 A CB -0.246 18.753 19.000 -0.001 0.000 1.112 948 A HN 0.705 nan 8.150 nan 0.000 0.588 949 K N -0.014 120.393 120.400 0.012 0.000 2.860 949 K HA 0.076 4.388 4.320 -0.014 0.000 0.302 949 K C -0.711 175.876 176.600 -0.023 0.000 2.811 949 K CA -0.362 55.929 56.287 0.006 0.000 1.485 949 K CB 0.192 32.708 32.500 0.027 0.000 3.188 949 K HN 0.541 nan 8.250 nan 0.000 0.463 950 E N 3.412 123.562 120.200 -0.085 0.000 2.343 950 E HA 0.101 4.443 4.350 -0.014 0.000 0.269 950 E C -2.065 174.389 176.600 -0.244 0.000 1.047 950 E CA -1.666 54.617 56.400 -0.194 0.000 0.874 950 E CB 1.046 30.458 29.700 -0.479 0.000 1.033 950 E HN 0.164 nan 8.360 nan 0.000 0.409 951 P HA -0.173 nan 4.420 nan 0.000 0.217 951 P C 1.085 178.331 177.300 -0.089 0.000 1.154 951 P CA 1.284 64.347 63.100 -0.061 0.000 0.841 951 P CB -0.042 31.683 31.700 0.041 0.000 0.790 952 Y N -1.302 118.963 120.300 -0.059 0.000 2.274 952 Y HA -0.020 4.524 4.550 -0.010 0.000 0.290 952 Y C 2.163 177.983 175.900 -0.133 0.000 1.145 952 Y CA 0.661 58.714 58.100 -0.079 0.000 1.203 952 Y CB -1.978 36.434 38.460 -0.079 0.000 0.984 952 Y HN -0.257 nan 8.280 nan 0.000 0.533 953 M N 0.888 120.114 119.600 -0.623 0.000 2.632 953 M HA -0.108 4.363 4.480 -0.014 0.000 0.256 953 M C 1.376 177.442 176.300 -0.390 0.000 1.080 953 M CA 0.946 55.829 55.300 -0.695 0.000 1.084 953 M CB -0.983 30.834 32.600 -1.306 0.000 1.439 953 M HN 0.407 nan 8.290 nan 0.000 0.509 954 E N 0.402 120.508 120.200 -0.157 0.000 2.160 954 E HA -0.111 4.231 4.350 -0.014 0.000 0.195 954 E C 1.759 178.391 176.600 0.053 0.000 0.991 954 E CA 1.332 57.734 56.400 0.003 0.000 0.810 954 E CB -0.349 29.355 29.700 0.007 0.000 0.742 954 E HN 0.573 nan 8.360 nan 0.000 0.466 955 G N -0.911 107.900 108.800 0.020 0.000 3.327 955 G HA2 0.078 4.030 3.960 -0.014 0.000 0.240 955 G HA3 0.078 4.030 3.960 -0.014 0.000 0.240 955 G C 0.692 175.639 174.900 0.078 0.000 1.222 955 G CA -0.114 45.016 45.100 0.050 0.000 0.871 955 G HN 0.120 nan 8.290 nan 0.000 0.525 956 V N -0.159 119.829 119.914 0.124 0.000 3.578 956 V HA 0.036 4.148 4.120 -0.014 0.000 0.290 956 V C 1.928 178.232 176.094 0.350 0.000 1.376 956 V CA 0.162 62.593 62.300 0.219 0.000 1.083 956 V CB -0.364 31.576 31.823 0.195 0.000 0.911 956 V HN 0.406 nan 8.190 nan 0.000 0.433 957 N N 1.536 120.402 118.700 0.276 0.000 2.188 957 N HA -0.088 4.643 4.740 -0.014 0.000 0.184 957 N C -0.768 174.814 175.510 0.121 0.000 1.018 957 N CA 1.187 54.352 53.050 0.192 0.000 0.858 957 N CB -0.582 37.986 38.487 0.135 0.000 0.989 957 N HN 0.413 nan 8.380 nan 0.000 0.426 958 P HA -0.226 nan 4.420 nan 0.000 0.216 958 P C 1.279 178.644 177.300 0.107 0.000 1.154 958 P CA 1.213 64.371 63.100 0.097 0.000 0.865 958 P CB -0.188 31.575 31.700 0.104 0.000 0.789 959 F N 0.707 120.685 119.950 0.047 0.000 2.095 959 F HA -0.175 4.346 4.527 -0.010 0.000 0.298 959 F C 2.272 178.090 175.800 0.030 0.000 1.104 959 F CA 1.358 59.382 58.000 0.040 0.000 1.232 959 F CB -1.099 37.925 39.000 0.040 0.000 0.987 959 F HN -0.266 nan 8.300 nan 0.000 0.475 960 I N 0.376 120.786 120.570 -0.266 0.000 2.226 960 I HA -0.307 3.854 4.170 -0.014 0.000 0.245 960 I C 2.419 178.372 176.117 -0.273 0.000 1.100 960 I CA 1.552 62.624 61.300 -0.380 0.000 1.374 960 I CB -0.530 37.360 38.000 -0.184 0.000 1.057 960 I HN 0.108 nan 8.210 nan 0.000 0.413 961 K N 0.515 120.832 120.400 -0.139 0.000 2.097 961 K HA -0.131 4.181 4.320 -0.014 0.000 0.206 961 K C 2.062 178.626 176.600 -0.059 0.000 1.049 961 K CA 1.807 58.046 56.287 -0.079 0.000 0.933 961 K CB -0.154 32.326 32.500 -0.034 0.000 0.717 961 K HN 0.383 nan 8.250 nan 0.000 0.442 962 S N -0.293 115.361 115.700 -0.077 0.000 2.593 962 S HA 0.048 4.510 4.470 -0.014 0.000 0.217 962 S C 0.852 175.430 174.600 -0.037 0.000 0.966 962 S CA 0.446 58.638 58.200 -0.014 0.000 0.914 962 S CB -0.007 63.203 63.200 0.018 0.000 0.776 962 S HN 0.254 nan 8.310 nan 0.000 0.523 963 N N 0.394 118.972 118.700 -0.203 0.000 2.143 963 N HA 0.276 5.008 4.740 -0.014 0.000 0.222 963 N C 1.112 176.472 175.510 -0.250 0.000 1.264 963 N CA -0.209 52.694 53.050 -0.246 0.000 0.897 963 N CB 0.227 38.514 38.487 -0.333 0.000 1.092 963 N HN 0.233 nan 8.380 nan 0.000 0.516 964 K N 1.179 121.483 120.400 -0.160 0.000 2.059 964 K HA -0.263 4.049 4.320 -0.014 0.000 0.212 964 K C 1.874 178.414 176.600 -0.100 0.000 1.050 964 K CA 1.812 58.030 56.287 -0.115 0.000 0.927 964 K CB -0.072 32.393 32.500 -0.058 0.000 0.714 964 K HN 0.477 nan 8.250 nan 0.000 0.447 965 H N -1.099 117.896 119.070 -0.125 0.000 2.482 965 H HA 0.045 4.592 4.556 -0.014 0.000 0.286 965 H C 1.772 176.997 175.328 -0.173 0.000 1.017 965 H CA 0.768 56.745 56.048 -0.118 0.000 1.322 965 H CB -0.199 29.507 29.762 -0.094 0.000 1.426 965 H HN 0.152 nan 8.280 nan 0.000 0.546 966 R N -0.353 119.536 120.500 -1.018 0.000 2.120 966 R HA -0.088 4.243 4.340 -0.014 0.000 0.234 966 R C 2.330 178.081 176.300 -0.915 0.000 1.123 966 R CA 1.614 57.119 56.100 -0.993 0.000 0.975 966 R CB -0.123 29.540 30.300 -1.063 0.000 0.866 966 R HN 0.253 nan 8.270 nan 0.000 0.446 967 M N 0.602 119.914 119.600 -0.480 0.000 2.123 967 M HA -0.069 4.402 4.480 -0.014 0.000 0.263 967 M C 1.769 178.063 176.300 -0.011 0.000 1.069 967 M CA 1.649 56.880 55.300 -0.116 0.000 1.133 967 M CB -0.083 32.502 32.600 -0.025 0.000 1.356 967 M HN 0.039 nan 8.290 nan 0.000 0.415 968 I N -0.271 120.265 120.570 -0.056 0.000 2.194 968 I HA -0.366 3.795 4.170 -0.014 0.000 0.246 968 I C 2.302 178.426 176.117 0.011 0.000 1.093 968 I CA 1.163 62.460 61.300 -0.005 0.000 1.355 968 I CB -0.683 37.310 38.000 -0.011 0.000 1.046 968 I HN 0.364 nan 8.210 nan 0.000 0.413 969 M N 0.043 119.622 119.600 -0.035 0.000 2.082 969 M HA -0.278 4.194 4.480 -0.014 0.000 0.258 969 M C 2.541 178.874 176.300 0.055 0.000 1.071 969 M CA 2.156 57.446 55.300 -0.017 0.000 1.103 969 M CB -1.320 31.229 32.600 -0.085 0.000 1.307 969 M HN 0.226 nan 8.290 nan 0.000 0.409 970 F N 1.401 121.301 119.950 -0.082 0.000 2.069 970 F HA -0.222 4.298 4.527 -0.013 0.000 0.298 970 F C 2.202 178.047 175.800 0.074 0.000 1.113 970 F CA 1.716 59.738 58.000 0.036 0.000 1.214 970 F CB -0.394 38.701 39.000 0.158 0.000 0.978 970 F HN -0.004 nan 8.300 nan 0.000 0.474 971 L N -0.352 121.026 121.223 0.258 0.000 2.141 971 L HA -0.185 4.147 4.340 -0.014 0.000 0.209 971 L C 2.006 178.876 176.870 0.000 0.000 1.094 971 L CA 1.684 56.596 54.840 0.121 0.000 0.763 971 L CB -0.798 41.367 42.059 0.176 0.000 0.908 971 L HN 0.148 nan 8.230 nan 0.000 0.437 972 D N -0.034 120.375 120.400 0.014 0.000 2.103 972 D HA -0.165 4.467 4.640 -0.014 0.000 0.199 972 D C 2.075 178.360 176.300 -0.025 0.000 0.978 972 D CA 0.962 54.961 54.000 -0.002 0.000 0.829 972 D CB 0.228 41.033 40.800 0.008 0.000 0.981 972 D HN 0.233 nan 8.370 nan 0.000 0.464 973 E N -0.567 119.607 120.200 -0.044 0.000 2.442 973 E HA -0.040 4.302 4.350 -0.014 0.000 0.195 973 E C 1.576 178.117 176.600 -0.098 0.000 1.030 973 E CA -0.174 56.194 56.400 -0.054 0.000 0.869 973 E CB 0.272 29.949 29.700 -0.039 0.000 0.857 973 E HN 0.202 nan 8.360 nan 0.000 0.505 974 L N 0.113 121.231 121.223 -0.174 0.000 2.131 974 L HA -0.067 4.265 4.340 -0.014 0.000 0.210 974 L C 1.950 178.806 176.870 -0.024 0.000 1.092 974 L CA 1.599 56.322 54.840 -0.196 0.000 0.759 974 L CB -0.421 41.438 42.059 -0.334 0.000 0.903 974 L HN 0.065 nan 8.230 nan 0.000 0.435 975 G N -2.183 106.615 108.800 -0.003 0.000 3.448 975 G HA2 -0.071 3.880 3.960 -0.014 0.000 0.261 975 G HA3 -0.071 3.880 3.960 -0.014 0.000 0.261 975 G C 0.832 175.735 174.900 0.005 0.000 1.173 975 G CA -0.239 44.883 45.100 0.036 0.000 0.835 975 G HN 0.419 nan 8.290 nan 0.000 0.534 976 N N 0.310 119.007 118.700 -0.005 0.000 2.441 976 N HA 0.151 4.882 4.740 -0.014 0.000 0.225 976 N C -0.485 175.036 175.510 0.018 0.000 1.208 976 N CA -0.271 52.780 53.050 0.001 0.000 0.847 976 N CB 0.256 38.739 38.487 -0.006 0.000 1.121 976 N HN -0.036 nan 8.380 nan 0.000 0.479 977 V N 1.943 121.880 119.914 0.038 0.000 2.357 977 V HA 0.298 4.409 4.120 -0.014 0.000 0.284 977 V C -1.736 174.448 176.094 0.149 0.000 1.018 977 V CA -1.106 61.243 62.300 0.082 0.000 0.841 977 V CB 1.637 33.517 31.823 0.096 0.000 0.991 977 V HN 0.144 nan 8.190 nan 0.000 0.437 978 P HA 0.272 nan 4.420 nan 0.000 0.268 978 P C 0.119 177.594 177.300 0.292 0.000 1.248 978 P CA 0.052 63.262 63.100 0.183 0.000 0.851 978 P CB 0.815 32.566 31.700 0.085 0.000 1.238 979 E N 0.394 120.694 120.200 0.166 0.000 2.156 979 E HA 0.338 4.679 4.350 -0.014 0.000 0.279 979 E C -0.614 175.888 176.600 -0.163 0.000 0.965 979 E CA -0.964 55.455 56.400 0.032 0.000 0.789 979 E CB 0.600 30.299 29.700 -0.001 0.000 1.098 979 E HN -0.101 nan 8.360 nan 0.000 0.397 980 L N 5.730 126.695 121.223 -0.429 0.000 2.490 980 L HA 0.243 4.575 4.340 -0.014 0.000 0.274 980 L C -1.681 175.008 176.870 -0.301 0.000 1.201 980 L CA -0.400 54.057 54.840 -0.638 0.000 0.869 980 L CB 0.670 42.346 42.059 -0.638 0.000 1.123 980 L HN 0.498 nan 8.230 nan 0.000 0.484 981 P HA -0.013 nan 4.420 nan 0.000 0.227 981 P C -0.110 177.130 177.300 -0.100 0.000 1.161 981 P CA 0.566 63.584 63.100 -0.137 0.000 0.788 981 P CB 0.077 31.710 31.700 -0.111 0.000 0.822 982 D N 0.580 120.916 120.400 -0.107 0.000 2.715 982 D HA -0.136 4.495 4.640 -0.014 0.000 0.230 982 D C 0.996 177.260 176.300 -0.060 0.000 1.245 982 D CA 1.120 55.072 54.000 -0.080 0.000 1.229 982 D CB -0.791 39.962 40.800 -0.078 0.000 1.111 982 D HN 0.349 nan 8.370 nan 0.000 0.454 983 T N -1.390 113.133 114.554 -0.053 0.000 2.770 983 T HA 0.445 4.786 4.350 -0.014 0.000 0.281 983 T C 1.296 175.973 174.700 -0.039 0.000 0.981 983 T CA 0.422 62.496 62.100 -0.043 0.000 0.955 983 T CB 0.264 69.110 68.868 -0.037 0.000 1.060 983 T HN 0.279 nan 8.240 nan 0.000 0.531 984 T N -0.713 113.820 114.554 -0.035 0.000 3.970 984 T HA 0.328 4.669 4.350 -0.014 0.000 0.361 984 T C 0.255 174.931 174.700 -0.038 0.000 0.758 984 T CA 2.116 64.196 62.100 -0.033 0.000 1.940 984 T CB -2.586 66.265 68.868 -0.028 0.000 1.821 984 T HN 1.721 nan 8.240 nan 0.000 0.818 985 E N -0.496 119.676 120.200 -0.047 0.000 2.366 985 E HA 0.627 4.968 4.350 -0.014 0.000 0.266 985 E C 0.231 176.785 176.600 -0.076 0.000 1.051 985 E CA 0.412 56.776 56.400 -0.060 0.000 0.884 985 E CB -0.385 29.277 29.700 -0.063 0.000 1.006 985 E HN 2.066 nan 8.360 nan 0.000 0.417 986 H N -0.191 118.817 119.070 -0.103 0.000 2.899 986 H HA 0.602 5.150 4.556 -0.014 0.000 0.303 986 H C 1.063 176.265 175.328 -0.210 0.000 1.042 986 H CA -0.037 55.922 56.048 -0.149 0.000 1.479 986 H CB -0.323 29.330 29.762 -0.182 0.000 1.493 986 H HN 1.208 nan 8.280 nan 0.000 0.534 987 S N 1.612 117.218 115.700 -0.156 0.000 2.579 987 S HA 0.576 5.037 4.470 -0.014 0.000 0.275 987 S C 1.241 175.728 174.600 -0.188 0.000 1.345 987 S CA 0.009 58.130 58.200 -0.132 0.000 1.031 987 S CB -0.107 63.053 63.200 -0.068 0.000 0.892 987 S HN 1.524 nan 8.310 nan 0.000 0.529 988 R N 1.597 122.033 120.500 -0.106 0.000 2.288 988 R HA 0.579 4.911 4.340 -0.014 0.000 0.330 988 R C 0.668 177.016 176.300 0.080 0.000 1.069 988 R CA 0.201 56.290 56.100 -0.019 0.000 0.941 988 R CB -1.137 29.174 30.300 0.018 0.000 0.998 988 R HN 1.152 nan 8.270 nan 0.000 0.452 989 T N -1.935 112.765 114.554 0.244 0.000 2.550 989 T HA 0.524 4.866 4.350 -0.014 0.000 0.256 989 T C -1.005 173.786 174.700 0.151 0.000 0.866 989 T CA -0.207 61.996 62.100 0.171 0.000 1.163 989 T CB 0.927 69.867 68.868 0.120 0.000 1.460 989 T HN 0.472 nan 8.240 nan 0.000 0.498 990 D N -0.523 119.905 120.400 0.046 0.000 2.278 990 D HA 0.544 5.175 4.640 -0.014 0.000 0.245 990 D C 0.083 176.314 176.300 -0.116 0.000 1.052 990 D CA -0.678 53.297 54.000 -0.041 0.000 0.834 990 D CB 1.462 42.254 40.800 -0.013 0.000 1.194 990 D HN 0.339 nan 8.370 nan 0.000 0.481 991 L N 2.937 124.044 121.223 -0.193 0.000 2.515 991 L HA 0.100 4.431 4.340 -0.014 0.000 0.223 991 L C 2.137 178.878 176.870 -0.215 0.000 1.079 991 L CA 0.891 55.579 54.840 -0.254 0.000 0.857 991 L CB -0.618 41.221 42.059 -0.366 0.000 1.050 991 L HN 0.644 nan 8.230 nan 0.000 0.476 992 S N -0.269 115.316 115.700 -0.192 0.000 2.399 992 S HA -0.381 4.080 4.470 -0.014 0.000 0.235 992 S C 2.204 176.640 174.600 -0.274 0.000 1.063 992 S CA 1.853 59.883 58.200 -0.283 0.000 1.070 992 S CB -0.665 62.481 63.200 -0.090 0.000 0.904 992 S HN 0.412 nan 8.310 nan 0.000 0.456 993 R N 1.482 121.898 120.500 -0.139 0.000 2.117 993 R HA -0.100 4.231 4.340 -0.014 0.000 0.243 993 R C 1.510 177.755 176.300 -0.092 0.000 1.143 993 R CA 2.066 58.113 56.100 -0.087 0.000 0.968 993 R CB -0.392 29.880 30.300 -0.047 0.000 0.863 993 R HN 0.541 nan 8.270 nan 0.000 0.444 994 D N -0.749 119.581 120.400 -0.116 0.000 2.240 994 D HA -0.027 4.604 4.640 -0.014 0.000 0.206 994 D C 1.746 177.987 176.300 -0.098 0.000 0.963 994 D CA 0.622 54.572 54.000 -0.084 0.000 0.863 994 D CB 0.023 40.776 40.800 -0.078 0.000 0.973 994 D HN 0.221 nan 8.370 nan 0.000 0.501 995 L N 0.775 121.873 121.223 -0.209 0.000 2.072 995 L HA -0.050 4.281 4.340 -0.014 0.000 0.205 995 L C 2.441 179.225 176.870 -0.144 0.000 1.079 995 L CA 0.859 55.569 54.840 -0.217 0.000 0.752 995 L CB -0.315 41.472 42.059 -0.453 0.000 0.906 995 L HN -0.033 nan 8.230 nan 0.000 0.436 996 A N 0.287 122.919 122.820 -0.312 0.000 1.859 996 A HA -0.281 4.031 4.320 -0.014 0.000 0.217 996 A C 2.466 180.119 177.584 0.115 0.000 1.198 996 A CA 2.123 54.146 52.037 -0.022 0.000 0.629 996 A CB -0.959 18.036 19.000 -0.010 0.000 0.830 996 A HN 0.412 nan 8.150 nan 0.000 0.446 997 A N -1.346 121.503 122.820 0.048 0.000 2.070 997 A HA 0.038 4.349 4.320 -0.014 0.000 0.220 997 A C 2.096 179.738 177.584 0.097 0.000 1.159 997 A CA 1.696 53.770 52.037 0.063 0.000 0.656 997 A CB -0.453 18.564 19.000 0.030 0.000 0.800 997 A HN 0.630 nan 8.150 nan 0.000 0.453 998 L N -1.343 119.962 121.223 0.136 0.000 2.127 998 L HA -0.005 4.327 4.340 -0.014 0.000 0.203 998 L C 2.295 179.353 176.870 0.313 0.000 1.080 998 L CA 2.445 57.398 54.840 0.188 0.000 0.768 998 L CB -0.718 41.434 42.059 0.156 0.000 0.924 998 L HN 0.607 nan 8.230 nan 0.000 0.444 999 H N 0.025 119.274 119.070 0.298 0.000 2.352 999 H HA -0.169 4.379 4.556 -0.014 0.000 0.299 999 H C 1.923 177.299 175.328 0.080 0.000 1.097 999 H CA 2.311 58.445 56.048 0.143 0.000 1.311 999 H CB 0.019 29.794 29.762 0.021 0.000 1.377 999 H HN 0.523 nan 8.280 nan 0.000 0.504 1000 E N -0.159 120.037 120.200 -0.007 0.000 2.204 1000 E HA -0.111 4.230 4.350 -0.014 0.000 0.194 1000 E C 2.152 178.739 176.600 -0.022 0.000 0.989 1000 E CA 1.149 57.501 56.400 -0.082 0.000 0.824 1000 E CB 0.053 29.764 29.700 0.017 0.000 0.756 1000 E HN 0.611 nan 8.360 nan 0.000 0.477 1001 I N 0.451 121.058 120.570 0.061 0.000 2.761 1001 I HA -0.188 3.974 4.170 -0.014 0.000 0.261 1001 I C 2.070 178.292 176.117 0.176 0.000 1.198 1001 I CA 0.205 61.587 61.300 0.137 0.000 1.482 1001 I CB -0.062 38.005 38.000 0.112 0.000 1.100 1001 I HN 0.218 nan 8.210 nan 0.000 0.445 1002 C N -0.015 119.341 119.300 0.092 0.000 2.500 1002 C HA -0.065 4.386 4.460 -0.014 0.000 0.279 1002 C C 2.843 177.837 174.990 0.008 0.000 1.288 1002 C CA 0.177 59.247 59.018 0.087 0.000 1.710 1002 C CB -0.527 27.277 27.740 0.107 0.000 2.052 1002 C HN 0.305 nan 8.230 nan 0.000 0.488 1003 V N 1.931 121.761 119.914 -0.141 0.000 2.252 1003 V HA -0.276 3.835 4.120 -0.014 0.000 0.249 1003 V C 2.730 178.779 176.094 -0.075 0.000 1.056 1003 V CA 2.452 64.661 62.300 -0.151 0.000 1.022 1003 V CB -1.398 30.281 31.823 -0.240 0.000 0.641 1003 V HN 0.601 nan 8.190 nan 0.000 0.445 1004 A N -1.158 121.628 122.820 -0.058 0.000 2.125 1004 A HA -0.189 4.122 4.320 -0.014 0.000 0.219 1004 A C 1.592 178.998 177.584 -0.297 0.000 1.156 1004 A CA 1.737 53.692 52.037 -0.136 0.000 0.671 1004 A CB -0.600 18.337 19.000 -0.104 0.000 0.794 1004 A HN 0.788 nan 8.150 nan 0.000 0.459 1005 H N -2.095 116.969 119.070 -0.009 0.000 2.510 1005 H HA 0.286 4.834 4.556 -0.014 0.000 0.266 1005 H C 1.662 176.997 175.328 0.012 0.000 1.146 1005 H CA 0.395 56.448 56.048 0.009 0.000 0.993 1005 H CB 0.574 30.351 29.762 0.025 0.000 1.727 1005 H HN 0.366 nan 8.280 nan 0.000 0.590 1006 S N 0.674 116.405 115.700 0.052 0.000 2.343 1006 S HA -0.209 4.252 4.470 -0.014 0.000 0.219 1006 S C 1.960 176.584 174.600 0.040 0.000 1.033 1006 S CA 1.899 60.123 58.200 0.039 0.000 1.014 1006 S CB -0.100 63.100 63.200 0.001 0.000 0.915 1006 S HN 0.690 nan 8.310 nan 0.000 0.435 1007 D N 1.063 121.474 120.400 0.019 0.000 2.154 1007 D HA -0.255 4.376 4.640 -0.014 0.000 0.190 1007 D C 1.733 178.057 176.300 0.039 0.000 1.003 1007 D CA 1.715 55.726 54.000 0.020 0.000 0.849 1007 D CB -0.897 39.905 40.800 0.004 0.000 0.942 1007 D HN 0.625 nan 8.370 nan 0.000 0.446 1008 E N 0.488 120.725 120.200 0.061 0.000 2.110 1008 E HA -0.096 4.246 4.350 -0.014 0.000 0.193 1008 E C 2.540 179.193 176.600 0.088 0.000 0.988 1008 E CA 0.526 56.977 56.400 0.086 0.000 0.804 1008 E CB -0.147 29.637 29.700 0.140 0.000 0.745 1008 E HN 0.354 nan 8.360 nan 0.000 0.458 1009 L N 0.535 121.815 121.223 0.096 0.000 2.291 1009 L HA -0.077 4.255 4.340 -0.014 0.000 0.214 1009 L C 2.432 179.339 176.870 0.062 0.000 1.120 1009 L CA 0.556 55.449 54.840 0.088 0.000 0.799 1009 L CB -0.148 41.970 42.059 0.097 0.000 0.925 1009 L HN 0.026 nan 8.230 nan 0.000 0.446 1010 R N -0.748 119.781 120.500 0.049 0.000 2.090 1010 R HA -0.073 4.258 4.340 -0.014 0.000 0.228 1010 R C 2.173 178.491 176.300 0.029 0.000 1.110 1010 R CA 1.632 57.752 56.100 0.034 0.000 0.973 1010 R CB -0.706 29.609 30.300 0.025 0.000 0.869 1010 R HN 0.281 nan 8.270 nan 0.000 0.440 1011 T N 1.891 116.465 114.554 0.033 0.000 2.788 1011 T HA -0.038 4.303 4.350 -0.014 0.000 0.268 1011 T C 1.919 176.633 174.700 0.023 0.000 1.044 1011 T CA 0.929 63.044 62.100 0.026 0.000 1.139 1011 T CB -0.051 68.834 68.868 0.028 0.000 0.867 1011 T HN 0.127 nan 8.240 nan 0.000 0.454 1012 L N 1.340 122.584 121.223 0.035 0.000 2.240 1012 L HA -0.020 4.312 4.340 -0.014 0.000 0.211 1012 L C 2.772 179.657 176.870 0.024 0.000 1.106 1012 L CA 1.068 55.926 54.840 0.031 0.000 0.793 1012 L CB -0.460 41.636 42.059 0.062 0.000 0.927 1012 L HN 0.348 nan 8.230 nan 0.000 0.446 1013 S N -1.320 114.397 115.700 0.028 0.000 2.453 1013 S HA -0.123 4.339 4.470 -0.014 0.000 0.231 1013 S C 1.498 176.105 174.600 0.012 0.000 1.005 1013 S CA 0.799 59.011 58.200 0.020 0.000 0.949 1013 S CB -0.572 62.642 63.200 0.023 0.000 0.774 1013 S HN 0.477 nan 8.310 nan 0.000 0.510 1014 N N 0.952 119.659 118.700 0.011 0.000 2.381 1014 N HA -0.008 4.723 4.740 -0.014 0.000 0.182 1014 N C 0.262 175.773 175.510 0.003 0.000 1.025 1014 N CA 0.474 53.529 53.050 0.008 0.000 0.888 1014 N CB 0.051 38.543 38.487 0.008 0.000 0.965 1014 N HN 0.386 nan 8.380 nan 0.000 0.438 1015 E N 2.013 122.212 120.200 -0.002 0.000 2.180 1015 E HA 0.043 4.385 4.350 -0.014 0.000 0.283 1015 E C -0.538 176.055 176.600 -0.011 0.000 1.061 1015 E CA -0.340 56.054 56.400 -0.010 0.000 0.861 1015 E CB 0.624 30.312 29.700 -0.020 0.000 1.056 1015 E HN 0.221 nan 8.360 nan 0.000 0.407 1016 R N 1.973 122.469 120.500 -0.008 0.000 2.582 1016 R HA 0.705 5.037 4.340 -0.014 0.000 0.271 1016 R C 0.564 176.855 176.300 -0.014 0.000 1.078 1016 R CA -0.178 55.919 56.100 -0.005 0.000 1.127 1016 R CB 0.631 30.932 30.300 0.001 0.000 1.038 1016 R HN 0.552 nan 8.270 nan 0.000 0.500 1017 G N -0.982 107.811 108.800 -0.012 0.000 2.369 1017 G HA2 0.320 4.272 3.960 -0.014 0.000 0.293 1017 G HA3 0.320 4.272 3.960 -0.014 0.000 0.293 1017 G C 0.056 174.936 174.900 -0.033 0.000 1.301 1017 G CA -0.364 44.721 45.100 -0.024 0.000 0.913 1017 G HN 0.713 nan 8.290 nan 0.000 0.540 1018 A N -0.685 122.106 122.820 -0.047 0.000 1.940 1018 A HA -0.021 4.290 4.320 -0.014 0.000 0.219 1018 A C 2.106 179.583 177.584 -0.178 0.000 1.176 1018 A CA 2.460 54.476 52.037 -0.035 0.000 0.631 1018 A CB -0.519 18.507 19.000 0.043 0.000 0.814 1018 A HN 0.692 nan 8.150 nan 0.000 0.446 1019 Q N -0.965 118.596 119.800 -0.398 0.000 2.378 1019 Q HA -0.111 4.221 4.340 -0.014 0.000 0.205 1019 Q C 2.123 178.044 176.000 -0.132 0.000 0.954 1019 Q CA 0.667 56.159 55.803 -0.519 0.000 0.901 1019 Q CB -0.102 28.382 28.738 -0.422 0.000 0.981 1019 Q HN 0.752 nan 8.270 nan 0.000 0.483 1020 Q N 0.687 120.455 119.800 -0.054 0.000 1.956 1020 Q HA -0.257 4.074 4.340 -0.014 0.000 0.208 1020 Q C 2.210 178.236 176.000 0.044 0.000 0.998 1020 Q CA 1.688 57.495 55.803 0.006 0.000 0.855 1020 Q CB -0.336 28.415 28.738 0.021 0.000 0.928 1020 Q HN 0.553 nan 8.270 nan 0.000 0.418 1021 H N -0.062 119.013 119.070 0.008 0.000 2.394 1021 H HA -0.144 4.404 4.556 -0.014 0.000 0.297 1021 H C 1.813 177.171 175.328 0.051 0.000 1.113 1021 H CA 1.823 57.889 56.048 0.031 0.000 1.277 1021 H CB 0.005 29.790 29.762 0.037 0.000 1.370 1021 H HN 0.128 nan 8.280 nan 0.000 0.506 1022 V N 1.406 121.318 119.914 -0.004 0.000 2.283 1022 V HA -0.230 3.881 4.120 -0.014 0.000 0.243 1022 V C 3.155 179.238 176.094 -0.019 0.000 1.039 1022 V CA 1.540 63.840 62.300 0.000 0.000 1.016 1022 V CB -0.657 31.276 31.823 0.183 0.000 0.650 1022 V HN 0.308 nan 8.190 nan 0.000 0.449 1023 L N -0.481 120.748 121.223 0.009 0.000 2.131 1023 L HA -0.180 4.151 4.340 -0.014 0.000 0.210 1023 L C 2.589 179.462 176.870 0.004 0.000 1.092 1023 L CA 1.505 56.362 54.840 0.027 0.000 0.759 1023 L CB -0.590 41.489 42.059 0.033 0.000 0.903 1023 L HN 0.342 nan 8.230 nan 0.000 0.435 1024 K N 0.373 120.753 120.400 -0.033 0.000 1.991 1024 K HA -0.254 4.058 4.320 -0.014 0.000 0.212 1024 K C 2.161 178.728 176.600 -0.054 0.000 1.049 1024 K CA 1.597 57.858 56.287 -0.042 0.000 0.932 1024 K CB -0.203 32.260 32.500 -0.062 0.000 0.717 1024 K HN 0.109 nan 8.250 nan 0.000 0.441 1025 K N 0.755 121.081 120.400 -0.124 0.000 2.152 1025 K HA -0.162 4.149 4.320 -0.014 0.000 0.206 1025 K C 2.101 178.704 176.600 0.004 0.000 1.048 1025 K CA 0.739 56.971 56.287 -0.091 0.000 0.933 1025 K CB -0.095 32.302 32.500 -0.172 0.000 0.721 1025 K HN 0.002 nan 8.250 nan 0.000 0.447 1026 L N 1.278 122.523 121.223 0.036 0.000 1.970 1026 L HA -0.179 4.153 4.340 -0.014 0.000 0.212 1026 L C 1.802 178.724 176.870 0.086 0.000 1.071 1026 L CA 1.699 56.606 54.840 0.112 0.000 0.751 1026 L CB -0.593 41.544 42.059 0.129 0.000 0.889 1026 L HN 0.170 nan 8.230 nan 0.000 0.432 1027 L N -0.621 120.633 121.223 0.053 0.000 2.083 1027 L HA -0.177 4.154 4.340 -0.014 0.000 0.209 1027 L C 2.662 179.543 176.870 0.017 0.000 1.083 1027 L CA 1.140 56.002 54.840 0.036 0.000 0.752 1027 L CB -0.965 41.111 42.059 0.028 0.000 0.899 1027 L HN 0.402 nan 8.230 nan 0.000 0.433 1028 A N 0.474 123.300 122.820 0.010 0.000 1.865 1028 A HA -0.239 4.072 4.320 -0.014 0.000 0.217 1028 A C 2.254 179.834 177.584 -0.007 0.000 1.191 1028 A CA 1.917 53.954 52.037 -0.000 0.000 0.623 1028 A CB -0.779 18.218 19.000 -0.005 0.000 0.826 1028 A HN 0.337 nan 8.150 nan 0.000 0.444 1029 I N -0.407 120.165 120.570 0.002 0.000 2.226 1029 I HA -0.241 3.920 4.170 -0.014 0.000 0.245 1029 I C 2.631 178.686 176.117 -0.103 0.000 1.100 1029 I CA 1.831 63.115 61.300 -0.027 0.000 1.374 1029 I CB -0.463 37.573 38.000 0.060 0.000 1.057 1029 I HN 0.329 nan 8.210 nan 0.000 0.413 1030 T N -0.339 114.180 114.554 -0.058 0.000 2.684 1030 T HA -0.232 4.110 4.350 -0.014 0.000 0.267 1030 T C 1.828 176.571 174.700 0.072 0.000 1.036 1030 T CA 1.336 63.438 62.100 0.004 0.000 1.148 1030 T CB -0.254 68.625 68.868 0.019 0.000 0.863 1030 T HN 0.376 nan 8.240 nan 0.000 0.436 1031 E N 0.257 120.467 120.200 0.016 0.000 2.106 1031 E HA -0.070 4.272 4.350 -0.014 0.000 0.192 1031 E C 2.147 178.742 176.600 -0.007 0.000 0.984 1031 E CA 0.656 57.062 56.400 0.010 0.000 0.806 1031 E CB -0.141 29.559 29.700 -0.000 0.000 0.750 1031 E HN 0.254 nan 8.360 nan 0.000 0.458 1032 L N 0.718 121.921 121.223 -0.034 0.000 2.141 1032 L HA -0.121 4.210 4.340 -0.014 0.000 0.209 1032 L C 2.056 178.867 176.870 -0.099 0.000 1.094 1032 L CA 1.253 56.058 54.840 -0.058 0.000 0.763 1032 L CB -0.092 41.930 42.059 -0.062 0.000 0.908 1032 L HN 0.109 nan 8.230 nan 0.000 0.437 1033 L N -1.677 119.458 121.223 -0.147 0.000 2.270 1033 L HA -0.064 4.267 4.340 -0.014 0.000 0.210 1033 L C 2.533 179.343 176.870 -0.099 0.000 1.104 1033 L CA 0.231 54.906 54.840 -0.275 0.000 0.804 1033 L CB -0.556 41.098 42.059 -0.675 0.000 0.937 1033 L HN 0.283 nan 8.230 nan 0.000 0.450 1034 Q N 0.406 120.252 119.800 0.076 0.000 2.014 1034 Q HA -0.288 4.044 4.340 -0.014 0.000 0.207 1034 Q C 2.180 178.194 176.000 0.023 0.000 0.993 1034 Q CA 1.968 57.832 55.803 0.101 0.000 0.850 1034 Q CB -0.249 28.524 28.738 0.058 0.000 0.916 1034 Q HN 0.567 nan 8.270 nan 0.000 0.417 1035 Q N 0.116 119.911 119.800 -0.008 0.000 2.096 1035 Q HA -0.138 4.193 4.340 -0.014 0.000 0.204 1035 Q C 1.922 177.901 176.000 -0.035 0.000 0.982 1035 Q CA 1.207 56.997 55.803 -0.021 0.000 0.850 1035 Q CB -0.000 28.722 28.738 -0.027 0.000 0.901 1035 Q HN 0.225 nan 8.270 nan 0.000 0.422 1036 K N 0.193 120.555 120.400 -0.062 0.000 2.439 1036 K HA -0.054 4.257 4.320 -0.014 0.000 0.197 1036 K C 0.905 177.461 176.600 -0.074 0.000 1.041 1036 K CA 0.258 56.495 56.287 -0.082 0.000 0.970 1036 K CB 0.170 32.591 32.500 -0.131 0.000 0.773 1036 K HN 0.233 nan 8.250 nan 0.000 0.479 1037 Q N 0.000 119.771 119.800 -0.048 0.000 2.315 1037 Q HA 0.000 4.332 4.340 -0.014 0.000 0.214 1037 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 1037 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 1037 Q HN 0.000 nan 8.270 nan 0.000 0.481