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 3kz1_1_A DATA FIRST_RESID 714 DATA SEQUENCE QNWQHTVGKD VVAGLTQREI DRQEVINELF VTEASHLRTL RVLDLIFYQR DATA SEQUENCE MKKENLMPRE ELARLFPNLP ELIEIHNSWC EAMKKLREEG PIIKEISDLM DATA SEQUENCE LARFDGPARE ELQQVAAQFC SYQSIALELI KTKQRKESRF QLFMQEAESH DATA SEQUENCE PQCRRLQLRD LIISEMQRLT KYPLLLESII KHTEGGTSEH EKLCRARDQC DATA SEQUENCE REILKYVNEA VKQTENRHRL EGYQKRLDAT ALERASNPLA AEFKSLDLTT DATA SEQUENCE RKMIHEGPLT WRISKDKTLD LHVLLLEDLL VLLQKQDEKL LLKCHSKXXX DATA SEQUENCE XXXXXXQTFS PVLKLNAVLI RSVATDKRAF FIICTSKLGP PQIYELVALT DATA SEQUENCE SSDKNTWMEL LEEAVRNAT 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 714 Q HA 0.000 nan 4.340 nan 0.000 0.214 714 Q C 0.000 176.088 176.000 0.147 0.000 1.003 714 Q CA 0.000 55.851 55.803 0.080 0.000 1.022 714 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 715 N N 0.175 119.029 118.700 0.256 0.000 2.381 715 N HA 0.046 4.792 4.740 0.010 0.000 0.254 715 N C 0.130 175.747 175.510 0.177 0.000 1.264 715 N CA 0.224 53.409 53.050 0.225 0.000 0.942 715 N CB 0.127 38.727 38.487 0.188 0.000 1.190 715 N HN 0.387 nan 8.380 nan 0.000 0.495 716 W N 1.059 122.359 121.300 -0.001 0.000 2.418 716 W HA -0.073 4.596 4.660 0.015 0.000 0.292 716 W C 1.808 178.300 176.519 -0.046 0.000 1.213 716 W CA 1.186 58.515 57.345 -0.026 0.000 1.283 716 W CB 0.007 29.437 29.460 -0.051 0.000 1.119 716 W HN 0.592 nan 8.180 nan 0.000 0.542 717 Q N -1.082 118.711 119.800 -0.012 0.000 2.124 717 Q HA -0.250 4.096 4.340 0.010 0.000 0.202 717 Q C 2.014 177.813 176.000 -0.335 0.000 0.977 717 Q CA 1.663 57.314 55.803 -0.253 0.000 0.850 717 Q CB -0.602 28.011 28.738 -0.208 0.000 0.901 717 Q HN 0.416 nan 8.270 nan 0.000 0.429 718 H N -0.095 118.918 119.070 -0.095 0.000 2.462 718 H HA 0.050 4.609 4.556 0.004 0.000 0.292 718 H C 0.934 176.185 175.328 -0.129 0.000 1.049 718 H CA 1.123 57.120 56.048 -0.086 0.000 1.334 718 H CB 0.059 29.799 29.762 -0.035 0.000 1.404 718 H HN 0.203 nan 8.280 nan 0.000 0.544 719 T N -0.620 113.882 114.554 -0.087 0.000 2.833 719 T HA 0.265 4.621 4.350 0.010 0.000 0.292 719 T C 1.557 176.051 174.700 -0.344 0.000 1.031 719 T CA 0.234 62.234 62.100 -0.168 0.000 0.937 719 T CB 1.562 70.341 68.868 -0.149 0.000 1.256 719 T HN 0.116 nan 8.240 nan 0.000 0.551 720 V N -0.417 119.300 119.914 -0.328 0.000 0.601 720 V HA -0.203 3.923 4.120 0.010 0.000 0.092 720 V C 0.426 176.359 176.094 -0.269 0.000 1.742 720 V CA 3.327 65.403 62.300 -0.373 0.000 3.367 720 V CB -1.271 30.131 31.823 -0.702 0.000 0.651 720 V HN 2.319 nan 8.190 nan 0.000 0.670 721 G N -0.929 107.691 108.800 -0.300 0.000 2.307 721 G HA2 0.386 4.352 3.960 0.010 0.000 0.348 721 G HA3 0.386 4.352 3.960 0.010 0.000 0.348 721 G C -0.343 174.455 174.900 -0.171 0.000 1.603 721 G CA 0.355 45.346 45.100 -0.183 0.000 0.961 721 G HN 1.243 nan 8.290 nan 0.000 0.686 722 K N 0.248 120.583 120.400 -0.109 0.000 2.283 722 K HA -0.033 4.293 4.320 0.010 0.000 0.202 722 K C 1.053 177.619 176.600 -0.057 0.000 1.048 722 K CA 1.796 58.036 56.287 -0.079 0.000 0.948 722 K CB -0.018 32.453 32.500 -0.048 0.000 0.742 722 K HN 0.380 nan 8.250 nan 0.000 0.458 723 D N 1.576 121.943 120.400 -0.055 0.000 2.117 723 D HA -0.097 4.549 4.640 0.010 0.000 0.197 723 D C 2.067 178.345 176.300 -0.038 0.000 0.987 723 D CA 1.234 55.210 54.000 -0.039 0.000 0.829 723 D CB -0.080 40.697 40.800 -0.037 0.000 0.961 723 D HN 0.102 nan 8.370 nan 0.000 0.460 724 V N 0.891 120.766 119.914 -0.064 0.000 2.719 724 V HA -0.101 4.025 4.120 0.010 0.000 0.252 724 V C 2.413 178.501 176.094 -0.010 0.000 1.065 724 V CA 1.175 63.444 62.300 -0.050 0.000 1.086 724 V CB -0.385 31.378 31.823 -0.099 0.000 0.700 724 V HN 0.190 nan 8.190 nan 0.000 0.467 725 V N -1.259 118.637 119.914 -0.029 0.000 3.623 725 V HA 0.271 4.397 4.120 0.010 0.000 0.271 725 V C 2.345 178.462 176.094 0.038 0.000 1.248 725 V CA 0.962 63.292 62.300 0.050 0.000 1.156 725 V CB -0.610 31.237 31.823 0.041 0.000 0.870 725 V HN 0.294 nan 8.190 nan 0.000 0.453 726 A N 1.835 124.662 122.820 0.012 0.000 1.896 726 A HA -0.082 4.244 4.320 0.010 0.000 0.220 726 A C 2.026 179.621 177.584 0.018 0.000 1.206 726 A CA 2.184 54.226 52.037 0.008 0.000 0.647 726 A CB -1.311 17.690 19.000 0.001 0.000 0.828 726 A HN 1.085 nan 8.150 nan 0.000 0.455 727 G N -0.966 107.849 108.800 0.025 0.000 4.125 727 G HA2 0.499 4.465 3.960 0.010 0.000 0.301 727 G HA3 0.499 4.465 3.960 0.010 0.000 0.301 727 G C -0.255 174.662 174.900 0.028 0.000 1.273 727 G CA -0.340 44.774 45.100 0.022 0.000 1.095 727 G HN 0.290 nan 8.290 nan 0.000 0.582 728 L N 0.064 121.308 121.223 0.036 0.000 2.381 728 L HA 0.466 4.812 4.340 0.010 0.000 0.268 728 L C 0.537 177.421 176.870 0.023 0.000 0.997 728 L CA -0.902 53.960 54.840 0.037 0.000 0.818 728 L CB 2.299 44.400 42.059 0.070 0.000 1.310 728 L HN 0.043 nan 8.230 nan 0.000 0.416 729 T N -0.025 114.533 114.554 0.007 0.000 2.856 729 T HA -0.038 4.318 4.350 0.010 0.000 0.306 729 T C 0.843 175.536 174.700 -0.012 0.000 1.062 729 T CA 0.107 62.203 62.100 -0.006 0.000 1.083 729 T CB 1.169 70.027 68.868 -0.017 0.000 0.984 729 T HN 0.696 nan 8.240 nan 0.000 0.542 730 Q N 1.806 121.592 119.800 -0.022 0.000 2.135 730 Q HA -0.073 4.273 4.340 0.010 0.000 0.204 730 Q C 2.331 178.290 176.000 -0.067 0.000 0.981 730 Q CA 1.897 57.680 55.803 -0.033 0.000 0.856 730 Q CB -0.209 28.505 28.738 -0.039 0.000 0.902 730 Q HN 0.713 nan 8.270 nan 0.000 0.425 731 R N -0.354 120.094 120.500 -0.087 0.000 2.075 731 R HA -0.168 4.178 4.340 0.010 0.000 0.232 731 R C 1.888 178.140 176.300 -0.081 0.000 1.126 731 R CA 1.612 57.633 56.100 -0.132 0.000 0.963 731 R CB -0.135 30.098 30.300 -0.112 0.000 0.858 731 R HN 0.186 nan 8.270 nan 0.000 0.435 732 E N 0.703 120.869 120.200 -0.057 0.000 2.106 732 E HA -0.120 4.236 4.350 0.010 0.000 0.192 732 E C 1.770 178.304 176.600 -0.110 0.000 0.984 732 E CA 1.370 57.729 56.400 -0.068 0.000 0.806 732 E CB -0.116 29.556 29.700 -0.046 0.000 0.750 732 E HN 0.451 nan 8.360 nan 0.000 0.458 733 I N 0.723 121.259 120.570 -0.056 0.000 2.133 733 I HA -0.232 3.944 4.170 0.010 0.000 0.238 733 I C 1.682 177.762 176.117 -0.062 0.000 1.074 733 I CA 1.379 62.657 61.300 -0.037 0.000 1.342 733 I CB -0.448 37.594 38.000 0.071 0.000 1.053 733 I HN 0.058 nan 8.210 nan 0.000 0.404 734 D N 0.582 120.987 120.400 0.010 0.000 2.228 734 D HA -0.206 4.440 4.640 0.010 0.000 0.203 734 D C 2.164 178.581 176.300 0.195 0.000 0.988 734 D CA 1.037 55.118 54.000 0.135 0.000 0.864 734 D CB -0.316 40.566 40.800 0.137 0.000 0.928 734 D HN 0.298 nan 8.370 nan 0.000 0.469 735 R N 0.315 120.858 120.500 0.072 0.000 2.073 735 R HA -0.067 4.279 4.340 0.010 0.000 0.229 735 R C 1.939 178.086 176.300 -0.254 0.000 1.120 735 R CA 0.804 56.884 56.100 -0.033 0.000 0.967 735 R CB 0.149 30.424 30.300 -0.041 0.000 0.862 735 R HN 0.061 nan 8.270 nan 0.000 0.436 736 Q N 0.339 119.864 119.800 -0.457 0.000 2.226 736 Q HA -0.137 4.209 4.340 0.010 0.000 0.204 736 Q C 1.698 177.254 176.000 -0.739 0.000 0.975 736 Q CA 1.028 56.290 55.803 -0.901 0.000 0.866 736 Q CB 0.101 27.745 28.738 -1.824 0.000 0.915 736 Q HN 0.396 nan 8.270 nan 0.000 0.440 737 E N -0.041 119.943 120.200 -0.359 0.000 2.107 737 E HA -0.070 4.286 4.350 0.010 0.000 0.191 737 E C 2.109 178.638 176.600 -0.118 0.000 0.982 737 E CA 0.613 56.941 56.400 -0.120 0.000 0.809 737 E CB 0.211 29.916 29.700 0.008 0.000 0.756 737 E HN 0.143 nan 8.360 nan 0.000 0.459 738 V N 1.019 120.837 119.914 -0.160 0.000 2.535 738 V HA -0.132 3.994 4.120 0.010 0.000 0.246 738 V C 2.327 178.335 176.094 -0.143 0.000 1.045 738 V CA 0.834 63.049 62.300 -0.141 0.000 1.058 738 V CB -0.271 31.435 31.823 -0.195 0.000 0.689 738 V HN 0.140 nan 8.190 nan 0.000 0.461 739 I N 0.677 121.104 120.570 -0.239 0.000 2.252 739 I HA -0.242 3.934 4.170 0.010 0.000 0.245 739 I C 2.497 178.405 176.117 -0.347 0.000 1.102 739 I CA 1.630 62.752 61.300 -0.296 0.000 1.385 739 I CB -0.470 37.260 38.000 -0.450 0.000 1.064 739 I HN 0.387 nan 8.210 nan 0.000 0.414 740 N N 0.702 119.199 118.700 -0.339 0.000 2.205 740 N HA -0.261 4.485 4.740 0.010 0.000 0.186 740 N C 1.879 177.395 175.510 0.009 0.000 1.015 740 N CA 1.327 54.272 53.050 -0.174 0.000 0.862 740 N CB 0.051 38.537 38.487 -0.002 0.000 0.986 740 N HN 0.436 nan 8.380 nan 0.000 0.429 741 E N 0.261 120.465 120.200 0.007 0.000 2.072 741 E HA -0.169 4.187 4.350 0.010 0.000 0.191 741 E C 2.101 178.766 176.600 0.107 0.000 0.985 741 E CA 0.453 56.887 56.400 0.058 0.000 0.801 741 E CB 0.001 29.719 29.700 0.030 0.000 0.750 741 E HN 0.214 nan 8.360 nan 0.000 0.452 742 L N 0.514 121.814 121.223 0.128 0.000 2.012 742 L HA -0.194 4.152 4.340 0.010 0.000 0.210 742 L C 2.021 179.058 176.870 0.279 0.000 1.073 742 L CA 1.748 56.720 54.840 0.220 0.000 0.748 742 L CB -0.783 41.429 42.059 0.256 0.000 0.891 742 L HN 0.123 nan 8.230 nan 0.000 0.431 743 F N -1.008 118.914 119.950 -0.047 0.000 2.102 743 F HA -0.162 4.366 4.527 0.001 0.000 0.298 743 F C 2.506 178.297 175.800 -0.015 0.000 1.105 743 F CA 1.441 59.400 58.000 -0.069 0.000 1.239 743 F CB -1.315 37.652 39.000 -0.055 0.000 0.991 743 F HN -0.085 nan 8.300 nan 0.000 0.474 744 V N -0.181 119.865 119.914 0.221 0.000 2.379 744 V HA -0.244 3.882 4.120 0.010 0.000 0.245 744 V C 2.412 178.573 176.094 0.111 0.000 1.044 744 V CA 2.214 64.600 62.300 0.142 0.000 1.036 744 V CB -1.373 30.524 31.823 0.123 0.000 0.664 744 V HN 0.500 nan 8.190 nan 0.000 0.453 745 T N -1.918 112.704 114.554 0.114 0.000 3.035 745 T HA -0.153 4.203 4.350 0.010 0.000 0.268 745 T C 1.643 176.420 174.700 0.128 0.000 1.109 745 T CA 1.397 63.558 62.100 0.101 0.000 1.119 745 T CB -0.110 68.807 68.868 0.082 0.000 0.900 745 T HN 0.425 nan 8.240 nan 0.000 0.503 746 E N 2.029 122.309 120.200 0.135 0.000 2.072 746 E HA 0.181 4.537 4.350 0.010 0.000 0.190 746 E C 2.361 179.043 176.600 0.136 0.000 0.982 746 E CA 1.160 57.663 56.400 0.171 0.000 0.803 746 E CB -0.839 28.898 29.700 0.061 0.000 0.755 746 E HN 0.543 nan 8.360 nan 0.000 0.453 747 A N 0.028 122.891 122.820 0.073 0.000 1.917 747 A HA -0.218 4.108 4.320 0.010 0.000 0.219 747 A C 2.437 180.056 177.584 0.059 0.000 1.182 747 A CA 2.117 54.186 52.037 0.054 0.000 0.633 747 A CB -0.889 18.138 19.000 0.045 0.000 0.819 747 A HN 0.294 nan 8.150 nan 0.000 0.448 748 S N -1.569 114.175 115.700 0.074 0.000 2.382 748 S HA -0.169 4.307 4.470 0.010 0.000 0.228 748 S C 1.939 176.575 174.600 0.061 0.000 1.027 748 S CA 1.118 59.356 58.200 0.063 0.000 0.991 748 S CB -0.531 62.711 63.200 0.069 0.000 0.823 748 S HN 0.797 nan 8.310 nan 0.000 0.469 749 H N 0.859 119.924 119.070 -0.009 0.000 2.395 749 H HA 0.129 4.689 4.556 0.008 0.000 0.299 749 H C 2.194 177.465 175.328 -0.095 0.000 1.070 749 H CA 0.950 56.961 56.048 -0.061 0.000 1.356 749 H CB -0.298 29.417 29.762 -0.078 0.000 1.401 749 H HN 0.294 nan 8.280 nan 0.000 0.524 750 L N 0.755 121.916 121.223 -0.103 0.000 2.046 750 L HA -0.169 4.177 4.340 0.010 0.000 0.208 750 L C 2.953 179.749 176.870 -0.124 0.000 1.077 750 L CA 1.188 55.955 54.840 -0.121 0.000 0.747 750 L CB -0.360 41.710 42.059 0.017 0.000 0.896 750 L HN 0.256 nan 8.230 nan 0.000 0.432 751 R N -0.922 119.537 120.500 -0.069 0.000 2.075 751 R HA -0.154 4.192 4.340 0.010 0.000 0.232 751 R C 2.050 178.311 176.300 -0.065 0.000 1.126 751 R CA 1.928 58.002 56.100 -0.044 0.000 0.963 751 R CB -0.230 30.065 30.300 -0.009 0.000 0.858 751 R HN 0.314 nan 8.270 nan 0.000 0.435 752 T N 1.609 116.102 114.554 -0.101 0.000 2.759 752 T HA -0.101 4.255 4.350 0.010 0.000 0.269 752 T C 1.746 176.368 174.700 -0.130 0.000 1.042 752 T CA 1.113 63.154 62.100 -0.097 0.000 1.140 752 T CB -0.054 68.752 68.868 -0.102 0.000 0.864 752 T HN 0.197 nan 8.240 nan 0.000 0.455 753 L N 0.152 121.228 121.223 -0.245 0.000 2.141 753 L HA -0.005 4.341 4.340 0.010 0.000 0.209 753 L C 2.822 179.635 176.870 -0.095 0.000 1.094 753 L CA 1.197 55.909 54.840 -0.213 0.000 0.763 753 L CB -0.415 41.446 42.059 -0.329 0.000 0.908 753 L HN 0.158 nan 8.230 nan 0.000 0.437 754 R N -0.691 119.765 120.500 -0.074 0.000 2.115 754 R HA -0.066 4.280 4.340 0.010 0.000 0.226 754 R C 2.263 178.560 176.300 -0.005 0.000 1.100 754 R CA 0.699 56.781 56.100 -0.031 0.000 0.980 754 R CB -0.258 30.027 30.300 -0.025 0.000 0.875 754 R HN 0.158 nan 8.270 nan 0.000 0.445 755 V N 1.750 121.667 119.914 0.006 0.000 2.287 755 V HA -0.260 3.866 4.120 0.010 0.000 0.248 755 V C 2.337 178.508 176.094 0.129 0.000 1.053 755 V CA 1.705 64.034 62.300 0.048 0.000 1.027 755 V CB -0.402 31.462 31.823 0.069 0.000 0.646 755 V HN 0.285 nan 8.190 nan 0.000 0.447 756 L N -0.058 121.238 121.223 0.122 0.000 2.042 756 L HA -0.257 4.089 4.340 0.010 0.000 0.210 756 L C 2.371 179.296 176.870 0.091 0.000 1.076 756 L CA 2.227 57.172 54.840 0.176 0.000 0.749 756 L CB -0.619 41.531 42.059 0.151 0.000 0.893 756 L HN 0.439 nan 8.230 nan 0.000 0.432 757 D N -0.177 120.239 120.400 0.026 0.000 2.078 757 D HA -0.222 4.424 4.640 0.010 0.000 0.193 757 D C 2.026 178.358 176.300 0.054 0.000 0.990 757 D CA 1.232 55.252 54.000 0.033 0.000 0.827 757 D CB 0.044 40.859 40.800 0.024 0.000 0.975 757 D HN 0.088 nan 8.370 nan 0.000 0.451 758 L N -0.429 120.804 121.223 0.017 0.000 2.072 758 L HA 0.087 4.433 4.340 0.010 0.000 0.205 758 L C 1.924 178.744 176.870 -0.085 0.000 1.079 758 L CA 1.340 56.161 54.840 -0.031 0.000 0.752 758 L CB -0.260 41.769 42.059 -0.051 0.000 0.906 758 L HN 0.109 nan 8.230 nan 0.000 0.436 759 I N -2.062 118.448 120.570 -0.099 0.000 2.867 759 I HA -0.049 4.127 4.170 0.010 0.000 0.265 759 I C 1.410 177.317 176.117 -0.350 0.000 1.162 759 I CA 1.086 62.204 61.300 -0.303 0.000 1.471 759 I CB -0.060 37.682 38.000 -0.430 0.000 1.123 759 I HN 0.084 nan 8.210 nan 0.000 0.440 760 F N -2.067 117.885 119.950 0.004 0.000 2.482 760 F HA 0.017 4.549 4.527 0.008 0.000 0.278 760 F C 2.253 178.086 175.800 0.055 0.000 0.969 760 F CA 0.512 58.594 58.000 0.137 0.000 1.223 760 F CB -0.971 38.172 39.000 0.239 0.000 1.140 760 F HN -0.129 nan 8.300 nan 0.000 0.672 761 Y N 1.473 121.655 120.300 -0.197 0.000 2.165 761 Y HA -0.236 4.320 4.550 0.009 0.000 0.286 761 Y C 2.386 178.222 175.900 -0.106 0.000 1.155 761 Y CA 1.713 59.570 58.100 -0.405 0.000 1.164 761 Y CB -0.427 37.581 38.460 -0.753 0.000 0.978 761 Y HN 0.027 nan 8.280 nan 0.000 0.513 762 Q N 0.133 119.820 119.800 -0.189 0.000 2.137 762 Q HA -0.079 4.267 4.340 0.010 0.000 0.198 762 Q C 2.378 178.290 176.000 -0.146 0.000 0.960 762 Q CA 1.350 57.010 55.803 -0.238 0.000 0.847 762 Q CB -0.315 28.363 28.738 -0.100 0.000 0.915 762 Q HN 0.545 nan 8.270 nan 0.000 0.448 763 R N -0.203 120.278 120.500 -0.031 0.000 2.092 763 R HA 0.057 4.403 4.340 0.010 0.000 0.231 763 R C 2.347 178.680 176.300 0.056 0.000 1.119 763 R CA 0.984 57.127 56.100 0.072 0.000 0.970 763 R CB -0.128 30.289 30.300 0.195 0.000 0.864 763 R HN 0.238 nan 8.270 nan 0.000 0.440 764 M N 0.376 119.987 119.600 0.018 0.000 2.175 764 M HA -0.152 4.334 4.480 0.010 0.000 0.264 764 M C 2.386 178.615 176.300 -0.119 0.000 1.063 764 M CA 1.496 56.729 55.300 -0.112 0.000 1.119 764 M CB -0.154 32.461 32.600 0.026 0.000 1.377 764 M HN 0.012 nan 8.290 nan 0.000 0.415 765 K N 0.905 121.188 120.400 -0.194 0.000 2.002 765 K HA -0.227 4.099 4.320 0.010 0.000 0.209 765 K C 2.031 178.555 176.600 -0.126 0.000 1.048 765 K CA 1.642 57.801 56.287 -0.213 0.000 0.930 765 K CB -0.085 32.170 32.500 -0.409 0.000 0.714 765 K HN 0.128 nan 8.250 nan 0.000 0.438 766 K N 0.594 120.928 120.400 -0.109 0.000 2.097 766 K HA -0.132 4.194 4.320 0.010 0.000 0.206 766 K C 1.337 177.913 176.600 -0.040 0.000 1.049 766 K CA 1.682 57.932 56.287 -0.062 0.000 0.933 766 K CB 0.161 32.634 32.500 -0.045 0.000 0.717 766 K HN 0.240 nan 8.250 nan 0.000 0.442 767 E N 0.023 120.199 120.200 -0.040 0.000 2.474 767 E HA -0.019 4.337 4.350 0.010 0.000 0.195 767 E C -0.458 176.117 176.600 -0.042 0.000 1.039 767 E CA -0.231 56.154 56.400 -0.026 0.000 0.881 767 E CB 0.298 29.999 29.700 0.001 0.000 0.970 767 E HN 0.255 nan 8.360 nan 0.000 0.486 768 N N 1.344 120.011 118.700 -0.054 0.000 2.681 768 N HA -0.176 4.570 4.740 0.010 0.000 0.259 768 N C 0.171 175.653 175.510 -0.048 0.000 1.066 768 N CA 0.135 53.159 53.050 -0.043 0.000 0.717 768 N CB -0.895 37.576 38.487 -0.026 0.000 0.885 768 N HN 0.193 nan 8.380 nan 0.000 0.547 769 L N -0.471 120.708 121.223 -0.074 0.000 2.375 769 L HA 0.198 4.544 4.340 0.010 0.000 0.215 769 L C 1.314 178.159 176.870 -0.041 0.000 1.108 769 L CA 1.279 56.081 54.840 -0.063 0.000 0.830 769 L CB -0.420 41.546 42.059 -0.155 0.000 0.959 769 L HN 0.633 nan 8.230 nan 0.000 0.457 770 M N -1.976 117.598 119.600 -0.044 0.000 2.683 770 M HA 0.560 5.046 4.480 0.010 0.000 0.274 770 M C -2.777 173.506 176.300 -0.027 0.000 1.272 770 M CA -1.692 53.574 55.300 -0.056 0.000 0.833 770 M CB 1.475 34.030 32.600 -0.076 0.000 1.708 770 M HN -0.347 nan 8.290 nan 0.000 0.463 771 P HA 0.158 nan 4.420 nan 0.000 0.272 771 P C -0.175 177.131 177.300 0.010 0.000 1.223 771 P CA -0.177 62.917 63.100 -0.010 0.000 0.784 771 P CB 0.895 32.587 31.700 -0.014 0.000 0.923 772 R N 2.639 123.148 120.500 0.016 0.000 2.096 772 R HA -0.209 4.137 4.340 0.010 0.000 0.240 772 R C 1.859 178.189 176.300 0.049 0.000 1.139 772 R CA 2.210 58.332 56.100 0.037 0.000 0.952 772 R CB -1.142 29.176 30.300 0.030 0.000 0.854 772 R HN 0.552 nan 8.270 nan 0.000 0.436 773 E N -0.328 119.887 120.200 0.024 0.000 2.153 773 E HA -0.201 4.155 4.350 0.010 0.000 0.194 773 E C 1.894 178.500 176.600 0.010 0.000 0.988 773 E CA 1.242 57.649 56.400 0.011 0.000 0.811 773 E CB -0.132 29.563 29.700 -0.009 0.000 0.746 773 E HN 0.544 nan 8.360 nan 0.000 0.466 774 E N 0.514 120.724 120.200 0.016 0.000 2.107 774 E HA -0.158 4.198 4.350 0.010 0.000 0.191 774 E C 2.015 178.648 176.600 0.055 0.000 0.982 774 E CA 0.310 56.721 56.400 0.018 0.000 0.809 774 E CB 0.136 29.834 29.700 -0.004 0.000 0.756 774 E HN 0.097 nan 8.360 nan 0.000 0.459 775 L N 0.638 121.920 121.223 0.097 0.000 2.072 775 L HA 0.003 4.349 4.340 0.010 0.000 0.205 775 L C 2.166 179.189 176.870 0.256 0.000 1.079 775 L CA 1.927 56.891 54.840 0.206 0.000 0.752 775 L CB -0.565 41.626 42.059 0.220 0.000 0.906 775 L HN 0.101 nan 8.230 nan 0.000 0.436 776 A N -0.799 122.129 122.820 0.180 0.000 2.070 776 A HA -0.197 4.129 4.320 0.010 0.000 0.220 776 A C 2.435 180.055 177.584 0.060 0.000 1.159 776 A CA 1.520 53.646 52.037 0.148 0.000 0.656 776 A CB -0.537 18.521 19.000 0.097 0.000 0.800 776 A HN 0.471 nan 8.150 nan 0.000 0.453 777 R N -1.075 119.433 120.500 0.014 0.000 2.115 777 R HA 0.116 4.462 4.340 0.010 0.000 0.226 777 R C 2.040 178.314 176.300 -0.045 0.000 1.100 777 R CA 0.910 56.983 56.100 -0.044 0.000 0.980 777 R CB -0.250 30.009 30.300 -0.068 0.000 0.875 777 R HN 0.561 nan 8.270 nan 0.000 0.445 778 L N -0.442 120.723 121.223 -0.097 0.000 2.044 778 L HA -0.001 4.345 4.340 0.010 0.000 0.205 778 L C -0.184 176.280 176.870 -0.677 0.000 1.075 778 L CA 1.094 55.687 54.840 -0.411 0.000 0.747 778 L CB 0.304 42.068 42.059 -0.491 0.000 0.903 778 L HN 0.049 nan 8.230 nan 0.000 0.435 779 F N -0.731 119.199 119.950 -0.033 0.000 2.564 779 F HA 0.337 4.870 4.527 0.010 0.000 0.368 779 F C -1.884 173.888 175.800 -0.046 0.000 1.127 779 F CA -1.836 56.134 58.000 -0.050 0.000 1.170 779 F CB 0.494 39.409 39.000 -0.141 0.000 1.397 779 F HN -0.141 nan 8.300 nan 0.000 0.493 780 P HA -0.035 nan 4.420 nan 0.000 0.218 780 P C 0.139 177.504 177.300 0.109 0.000 1.152 780 P CA 1.116 64.275 63.100 0.098 0.000 0.826 780 P CB 0.303 32.042 31.700 0.065 0.000 0.790 781 N N -1.836 116.970 118.700 0.176 0.000 2.622 781 N HA 0.055 4.801 4.740 0.010 0.000 0.293 781 N C 0.567 176.114 175.510 0.062 0.000 1.788 781 N CA -0.277 52.832 53.050 0.098 0.000 0.860 781 N CB -0.872 37.673 38.487 0.096 0.000 1.388 781 N HN -0.175 nan 8.380 nan 0.000 0.496 782 L N 1.110 122.347 121.223 0.023 0.000 2.012 782 L HA 0.109 4.455 4.340 0.010 0.000 0.210 782 L C -0.886 175.934 176.870 -0.084 0.000 1.073 782 L CA 2.264 57.068 54.840 -0.060 0.000 0.748 782 L CB -1.213 40.763 42.059 -0.139 0.000 0.891 782 L HN 0.110 nan 8.230 nan 0.000 0.431 783 P HA -0.157 nan 4.420 nan 0.000 0.216 783 P C 1.199 178.492 177.300 -0.010 0.000 1.150 783 P CA 1.480 64.568 63.100 -0.019 0.000 0.843 783 P CB 0.096 31.804 31.700 0.012 0.000 0.787 784 E N -1.258 118.937 120.200 -0.008 0.000 2.122 784 E HA -0.070 4.286 4.350 0.010 0.000 0.190 784 E C 1.801 178.397 176.600 -0.007 0.000 0.977 784 E CA 0.384 56.782 56.400 -0.002 0.000 0.820 784 E CB -0.987 28.717 29.700 0.008 0.000 0.770 784 E HN 0.073 nan 8.360 nan 0.000 0.462 785 L N 0.693 121.902 121.223 -0.023 0.000 2.046 785 L HA -0.113 4.233 4.340 0.010 0.000 0.208 785 L C 1.908 178.813 176.870 0.058 0.000 1.077 785 L CA 1.563 56.392 54.840 -0.018 0.000 0.747 785 L CB -0.251 41.700 42.059 -0.179 0.000 0.896 785 L HN 0.157 nan 8.230 nan 0.000 0.432 786 I N -0.557 120.013 120.570 0.000 0.000 2.226 786 I HA -0.270 3.906 4.170 0.010 0.000 0.245 786 I C 2.461 178.612 176.117 0.057 0.000 1.100 786 I CA 1.381 62.693 61.300 0.020 0.000 1.374 786 I CB -0.221 37.766 38.000 -0.022 0.000 1.057 786 I HN 0.364 nan 8.210 nan 0.000 0.413 787 E N 1.556 121.773 120.200 0.029 0.000 2.118 787 E HA -0.215 4.141 4.350 0.010 0.000 0.195 787 E C 1.989 178.598 176.600 0.016 0.000 0.992 787 E CA 1.564 57.976 56.400 0.020 0.000 0.804 787 E CB -0.279 29.422 29.700 0.003 0.000 0.741 787 E HN 0.477 nan 8.360 nan 0.000 0.458 788 I N 0.150 120.722 120.570 0.003 0.000 2.142 788 I HA -0.263 3.913 4.170 0.010 0.000 0.240 788 I C 2.234 178.318 176.117 -0.054 0.000 1.078 788 I CA 1.457 62.711 61.300 -0.077 0.000 1.343 788 I CB -0.418 37.491 38.000 -0.152 0.000 1.046 788 I HN 0.281 nan 8.210 nan 0.000 0.405 789 H N -0.392 118.723 119.070 0.075 0.000 2.547 789 H HA -0.060 4.502 4.556 0.009 0.000 0.272 789 H C 1.709 177.118 175.328 0.136 0.000 0.989 789 H CA 0.986 57.143 56.048 0.181 0.000 1.214 789 H CB -0.129 29.776 29.762 0.239 0.000 1.389 789 H HN 0.376 nan 8.280 nan 0.000 0.577 790 N N 0.913 119.715 118.700 0.170 0.000 2.207 790 N HA -0.135 4.611 4.740 0.010 0.000 0.182 790 N C 2.108 177.658 175.510 0.066 0.000 1.020 790 N CA 1.432 54.538 53.050 0.094 0.000 0.858 790 N CB 0.080 38.599 38.487 0.054 0.000 0.991 790 N HN 0.165 nan 8.380 nan 0.000 0.427 791 S N -1.385 114.351 115.700 0.060 0.000 2.402 791 S HA -0.111 4.365 4.470 0.010 0.000 0.229 791 S C 1.841 176.494 174.600 0.087 0.000 1.021 791 S CA 0.537 58.762 58.200 0.041 0.000 0.974 791 S CB -0.789 62.418 63.200 0.011 0.000 0.800 791 S HN 0.539 nan 8.310 nan 0.000 0.484 792 W N 1.477 122.699 121.300 -0.130 0.000 2.443 792 W HA 0.161 4.832 4.660 0.018 0.000 0.296 792 W C 2.677 179.094 176.519 -0.170 0.000 1.202 792 W CA -0.546 56.691 57.345 -0.180 0.000 1.312 792 W CB -1.019 28.297 29.460 -0.239 0.000 1.120 792 W HN 0.386 nan 8.180 nan 0.000 0.536 793 C N 0.911 120.191 119.300 -0.033 0.000 2.440 793 C HA -0.117 4.349 4.460 0.010 0.000 0.278 793 C C 2.498 177.365 174.990 -0.205 0.000 1.295 793 C CA 1.412 60.310 59.018 -0.199 0.000 1.738 793 C CB -1.072 26.641 27.740 -0.044 0.000 1.987 793 C HN 0.209 nan 8.230 nan 0.000 0.492 794 E N 0.444 120.584 120.200 -0.100 0.000 2.274 794 E HA -0.025 4.331 4.350 0.010 0.000 0.194 794 E C 2.234 178.774 176.600 -0.101 0.000 0.996 794 E CA 1.125 57.477 56.400 -0.080 0.000 0.840 794 E CB -0.344 29.337 29.700 -0.032 0.000 0.772 794 E HN 0.759 nan 8.360 nan 0.000 0.491 795 A N 0.594 123.338 122.820 -0.128 0.000 2.016 795 A HA -0.028 4.298 4.320 0.010 0.000 0.217 795 A C 2.186 179.651 177.584 -0.198 0.000 1.162 795 A CA 0.619 52.588 52.037 -0.114 0.000 0.662 795 A CB -0.256 18.709 19.000 -0.058 0.000 0.812 795 A HN 0.111 nan 8.150 nan 0.000 0.450 796 M N -0.802 118.551 119.600 -0.412 0.000 2.099 796 M HA -0.111 4.375 4.480 0.010 0.000 0.262 796 M C 2.245 178.383 176.300 -0.270 0.000 1.067 796 M CA 1.907 56.809 55.300 -0.663 0.000 1.124 796 M CB -0.362 31.402 32.600 -1.394 0.000 1.353 796 M HN 0.350 nan 8.290 nan 0.000 0.410 797 K N 0.472 120.751 120.400 -0.200 0.000 2.147 797 K HA -0.146 4.180 4.320 0.010 0.000 0.205 797 K C 2.159 178.759 176.600 -0.000 0.000 1.049 797 K CA 1.075 57.333 56.287 -0.048 0.000 0.936 797 K CB 0.090 32.559 32.500 -0.052 0.000 0.722 797 K HN 0.021 nan 8.250 nan 0.000 0.446 798 K N 0.566 120.951 120.400 -0.025 0.000 2.217 798 K HA -0.090 4.236 4.320 0.010 0.000 0.202 798 K C 1.929 178.545 176.600 0.026 0.000 1.051 798 K CA 0.563 56.850 56.287 -0.000 0.000 0.952 798 K CB -0.016 32.476 32.500 -0.013 0.000 0.736 798 K HN 0.122 nan 8.250 nan 0.000 0.453 799 L N 1.282 122.530 121.223 0.042 0.000 2.072 799 L HA -0.049 4.297 4.340 0.010 0.000 0.205 799 L C 2.205 179.146 176.870 0.119 0.000 1.079 799 L CA 1.473 56.367 54.840 0.089 0.000 0.752 799 L CB -0.473 41.668 42.059 0.136 0.000 0.906 799 L HN -0.034 nan 8.230 nan 0.000 0.436 800 R N 0.305 120.902 120.500 0.161 0.000 2.193 800 R HA -0.131 4.215 4.340 0.010 0.000 0.229 800 R C 2.028 178.383 176.300 0.092 0.000 1.110 800 R CA 0.943 57.133 56.100 0.151 0.000 0.988 800 R CB -0.408 30.002 30.300 0.183 0.000 0.871 800 R HN 0.549 nan 8.270 nan 0.000 0.458 801 E N 0.421 120.662 120.200 0.068 0.000 2.204 801 E HA -0.160 4.196 4.350 0.010 0.000 0.195 801 E C 0.225 176.851 176.600 0.042 0.000 0.990 801 E CA 1.100 57.528 56.400 0.047 0.000 0.821 801 E CB 0.066 29.786 29.700 0.033 0.000 0.750 801 E HN 0.534 nan 8.360 nan 0.000 0.477 802 E N 0.285 120.513 120.200 0.047 0.000 2.434 802 E HA 0.348 4.703 4.350 0.010 0.000 0.243 802 E C 0.083 176.711 176.600 0.046 0.000 1.250 802 E CA -0.189 56.235 56.400 0.040 0.000 1.568 802 E CB 0.470 30.191 29.700 0.035 0.000 1.435 802 E HN 0.125 nan 8.360 nan 0.000 0.432 803 G N 2.332 111.163 108.800 0.052 0.000 2.770 803 G HA2 -0.144 3.822 3.960 0.010 0.000 0.686 803 G HA3 -0.144 3.822 3.960 0.010 0.000 0.686 803 G C -2.605 172.348 174.900 0.089 0.000 1.180 803 G CA -0.828 44.308 45.100 0.060 0.000 0.767 803 G HN 0.032 nan 8.290 nan 0.000 0.646 804 P HA 0.095 nan 4.420 nan 0.000 0.223 804 P C 1.010 178.514 177.300 0.340 0.000 1.151 804 P CA 0.625 63.836 63.100 0.185 0.000 0.787 804 P CB 0.191 31.944 31.700 0.090 0.000 0.788 805 I N 0.586 121.311 120.570 0.258 0.000 2.363 805 I HA 0.106 4.282 4.170 0.010 0.000 0.292 805 I C 0.419 176.569 176.117 0.055 0.000 1.075 805 I CA -0.481 60.939 61.300 0.200 0.000 1.333 805 I CB 0.148 38.240 38.000 0.155 0.000 1.415 805 I HN -0.226 nan 8.210 nan 0.000 0.502 806 I N 7.689 128.230 120.570 -0.049 0.000 2.342 806 I HA 0.159 4.335 4.170 0.010 0.000 0.291 806 I C 0.691 176.762 176.117 -0.076 0.000 1.010 806 I CA -0.113 61.142 61.300 -0.074 0.000 1.308 806 I CB 0.885 38.772 38.000 -0.188 0.000 1.400 806 I HN 0.554 nan 8.210 nan 0.000 0.488 807 K N 3.977 124.362 120.400 -0.025 0.000 3.383 807 K HA 0.230 4.556 4.320 0.010 0.000 0.164 807 K C -0.042 176.551 176.600 -0.013 0.000 1.145 807 K CA -0.210 56.066 56.287 -0.018 0.000 1.507 807 K CB 0.102 32.603 32.500 0.003 0.000 2.086 807 K HN 0.379 nan 8.250 nan 0.000 0.502 808 E N 1.076 121.280 120.200 0.007 0.000 2.417 808 E HA -0.037 4.319 4.350 0.010 0.000 0.261 808 E C 0.292 176.911 176.600 0.031 0.000 1.000 808 E CA 0.536 56.946 56.400 0.017 0.000 0.919 808 E CB 0.697 30.410 29.700 0.022 0.000 0.955 808 E HN 0.359 nan 8.360 nan 0.000 0.455 809 I N 2.007 122.599 120.570 0.037 0.000 4.338 809 I HA -0.143 4.033 4.170 0.010 0.000 0.329 809 I C 1.871 178.039 176.117 0.084 0.000 1.378 809 I CA 0.300 61.641 61.300 0.068 0.000 1.170 809 I CB 0.347 38.383 38.000 0.061 0.000 1.206 809 I HN 0.387 nan 8.210 nan 0.000 0.432 810 S N -0.311 115.426 115.700 0.062 0.000 2.402 810 S HA -0.153 4.323 4.470 0.010 0.000 0.229 810 S C 1.480 176.121 174.600 0.068 0.000 1.021 810 S CA 1.272 59.510 58.200 0.064 0.000 0.974 810 S CB -0.303 62.922 63.200 0.042 0.000 0.800 810 S HN 0.348 nan 8.310 nan 0.000 0.484 811 D N 1.375 121.809 120.400 0.057 0.000 2.219 811 D HA 0.053 4.699 4.640 0.010 0.000 0.205 811 D C 1.797 178.136 176.300 0.063 0.000 0.970 811 D CA 0.508 54.536 54.000 0.047 0.000 0.851 811 D CB -0.311 40.511 40.800 0.036 0.000 0.943 811 D HN 0.366 nan 8.370 nan 0.000 0.488 812 L N 0.002 121.283 121.223 0.096 0.000 2.072 812 L HA -0.095 4.251 4.340 0.010 0.000 0.205 812 L C 2.052 179.059 176.870 0.228 0.000 1.079 812 L CA 0.710 55.636 54.840 0.144 0.000 0.752 812 L CB -0.013 42.120 42.059 0.123 0.000 0.906 812 L HN -0.010 nan 8.230 nan 0.000 0.436 813 M N -0.715 119.014 119.600 0.215 0.000 2.229 813 M HA -0.160 4.326 4.480 0.010 0.000 0.264 813 M C 2.206 178.546 176.300 0.066 0.000 1.063 813 M CA 1.467 56.917 55.300 0.250 0.000 1.114 813 M CB -0.846 31.935 32.600 0.301 0.000 1.387 813 M HN 0.290 nan 8.290 nan 0.000 0.420 814 L N -0.161 121.087 121.223 0.042 0.000 2.156 814 L HA -0.055 4.291 4.340 0.010 0.000 0.208 814 L C 2.634 179.439 176.870 -0.109 0.000 1.095 814 L CA 0.681 55.512 54.840 -0.015 0.000 0.770 814 L CB -0.819 41.242 42.059 0.003 0.000 0.914 814 L HN 0.234 nan 8.230 nan 0.000 0.439 815 A N -0.240 122.518 122.820 -0.103 0.000 2.125 815 A HA -0.185 4.141 4.320 0.010 0.000 0.219 815 A C 2.340 179.727 177.584 -0.330 0.000 1.156 815 A CA 1.470 53.423 52.037 -0.140 0.000 0.671 815 A CB -0.275 18.696 19.000 -0.047 0.000 0.794 815 A HN 0.270 nan 8.150 nan 0.000 0.459 816 R N -1.896 118.235 120.500 -0.614 0.000 2.225 816 R HA 0.262 4.608 4.340 0.010 0.000 0.194 816 R C 0.305 175.996 176.300 -1.014 0.000 0.949 816 R CA 0.605 56.031 56.100 -1.125 0.000 1.088 816 R CB -0.365 28.548 30.300 -2.311 0.000 1.106 816 R HN 0.370 nan 8.270 nan 0.000 0.566 817 F N 0.001 119.695 119.950 -0.428 0.000 2.641 817 F HA 0.395 4.927 4.527 0.008 0.000 0.302 817 F C -0.247 175.427 175.800 -0.210 0.000 1.098 817 F CA -0.806 56.998 58.000 -0.327 0.000 1.318 817 F CB 0.196 39.013 39.000 -0.306 0.000 1.035 817 F HN -0.110 nan 8.300 nan 0.000 0.551 818 D N -1.034 119.323 120.400 -0.073 0.000 2.671 818 D HA 0.538 5.184 4.640 0.010 0.000 0.232 818 D C 0.521 176.774 176.300 -0.079 0.000 1.114 818 D CA 0.590 54.559 54.000 -0.053 0.000 0.858 818 D CB 1.652 42.434 40.800 -0.029 0.000 1.544 818 D HN 0.208 nan 8.370 nan 0.000 0.471 819 G N 2.999 111.761 108.800 -0.064 0.000 2.582 819 G HA2 -0.285 3.681 3.960 0.010 0.000 0.288 819 G HA3 -0.285 3.681 3.960 0.010 0.000 0.288 819 G C -1.361 173.489 174.900 -0.084 0.000 1.247 819 G CA 0.089 45.149 45.100 -0.065 0.000 0.972 819 G HN 0.556 nan 8.290 nan 0.000 0.557 820 P HA -0.111 nan 4.420 nan 0.000 0.216 820 P C 2.311 179.542 177.300 -0.114 0.000 1.157 820 P CA 3.483 66.532 63.100 -0.086 0.000 0.880 820 P CB -0.456 31.200 31.700 -0.073 0.000 0.791 821 A N -0.199 122.538 122.820 -0.137 0.000 1.917 821 A HA -0.280 4.045 4.320 0.010 0.000 0.219 821 A C 2.440 179.902 177.584 -0.203 0.000 1.182 821 A CA 2.075 53.996 52.037 -0.194 0.000 0.633 821 A CB -1.271 17.578 19.000 -0.252 0.000 0.819 821 A HN 0.077 nan 8.150 nan 0.000 0.448 822 R N -0.689 119.712 120.500 -0.165 0.000 2.092 822 R HA -0.133 4.213 4.340 0.010 0.000 0.231 822 R C 1.895 178.093 176.300 -0.170 0.000 1.119 822 R CA 1.481 57.494 56.100 -0.145 0.000 0.970 822 R CB -0.204 30.033 30.300 -0.106 0.000 0.864 822 R HN 0.521 nan 8.270 nan 0.000 0.440 823 E N 0.695 120.800 120.200 -0.158 0.000 2.031 823 E HA -0.229 4.127 4.350 0.010 0.000 0.193 823 E C 1.767 178.276 176.600 -0.152 0.000 0.994 823 E CA 1.187 57.486 56.400 -0.168 0.000 0.800 823 E CB -0.219 29.409 29.700 -0.120 0.000 0.752 823 E HN 0.489 nan 8.360 nan 0.000 0.447 824 E N 0.484 120.607 120.200 -0.129 0.000 2.058 824 E HA -0.207 4.149 4.350 0.010 0.000 0.194 824 E C 2.231 178.765 176.600 -0.110 0.000 0.997 824 E CA 0.964 57.299 56.400 -0.108 0.000 0.801 824 E CB -0.057 29.573 29.700 -0.115 0.000 0.746 824 E HN 0.071 nan 8.360 nan 0.000 0.450 825 L N 1.184 122.320 121.223 -0.144 0.000 2.072 825 L HA -0.193 4.153 4.340 0.010 0.000 0.205 825 L C 2.526 179.358 176.870 -0.064 0.000 1.079 825 L CA 2.000 56.764 54.840 -0.127 0.000 0.752 825 L CB -0.459 41.490 42.059 -0.184 0.000 0.906 825 L HN 0.222 nan 8.230 nan 0.000 0.436 826 Q N -1.618 118.114 119.800 -0.114 0.000 2.172 826 Q HA -0.233 4.113 4.340 0.010 0.000 0.200 826 Q C 2.088 178.089 176.000 0.001 0.000 0.964 826 Q CA 1.308 57.049 55.803 -0.103 0.000 0.855 826 Q CB -0.466 28.032 28.738 -0.400 0.000 0.918 826 Q HN 0.505 nan 8.270 nan 0.000 0.444 827 Q N 0.973 120.748 119.800 -0.041 0.000 2.020 827 Q HA -0.109 4.237 4.340 0.010 0.000 0.202 827 Q C 2.188 178.245 176.000 0.094 0.000 0.982 827 Q CA 2.206 58.044 55.803 0.057 0.000 0.838 827 Q CB -0.076 28.668 28.738 0.011 0.000 0.899 827 Q HN 0.289 nan 8.270 nan 0.000 0.423 828 V N 0.278 120.228 119.914 0.060 0.000 2.307 828 V HA -0.257 3.869 4.120 0.010 0.000 0.245 828 V C 2.142 178.321 176.094 0.142 0.000 1.045 828 V CA 1.766 64.115 62.300 0.082 0.000 1.024 828 V CB -1.181 30.663 31.823 0.035 0.000 0.651 828 V HN 0.460 nan 8.190 nan 0.000 0.449 829 A N 0.106 123.007 122.820 0.135 0.000 1.902 829 A HA -0.140 4.186 4.320 0.010 0.000 0.217 829 A C 2.451 180.174 177.584 0.231 0.000 1.181 829 A CA 2.226 54.379 52.037 0.194 0.000 0.623 829 A CB -0.906 18.197 19.000 0.172 0.000 0.818 829 A HN 0.578 nan 8.150 nan 0.000 0.443 830 A N -0.756 122.190 122.820 0.211 0.000 1.859 830 A HA -0.314 4.012 4.320 0.010 0.000 0.217 830 A C 2.229 179.905 177.584 0.153 0.000 1.198 830 A CA 2.102 54.255 52.037 0.193 0.000 0.629 830 A CB -0.827 18.325 19.000 0.254 0.000 0.830 830 A HN 0.652 nan 8.150 nan 0.000 0.446 831 Q N -2.068 117.825 119.800 0.155 0.000 2.135 831 Q HA -0.197 4.149 4.340 0.010 0.000 0.204 831 Q C 1.822 177.908 176.000 0.144 0.000 0.981 831 Q CA 1.854 57.731 55.803 0.122 0.000 0.856 831 Q CB -0.215 28.590 28.738 0.111 0.000 0.902 831 Q HN 0.711 nan 8.270 nan 0.000 0.425 832 F N -0.873 119.109 119.950 0.053 0.000 2.367 832 F HA -0.097 4.436 4.527 0.011 0.000 0.298 832 F C 1.615 177.435 175.800 0.034 0.000 1.094 832 F CA 0.875 58.902 58.000 0.044 0.000 1.409 832 F CB 0.140 39.177 39.000 0.062 0.000 1.064 832 F HN 0.163 nan 8.300 nan 0.000 0.528 833 C N -1.258 118.115 119.300 0.122 0.000 2.791 833 C HA 0.134 4.600 4.460 0.010 0.000 0.288 833 C C 2.750 177.728 174.990 -0.021 0.000 1.271 833 C CA 0.555 59.589 59.018 0.026 0.000 1.726 833 C CB -0.804 27.015 27.740 0.132 0.000 2.145 833 C HN 0.430 nan 8.230 nan 0.000 0.572 834 S N 0.825 116.537 115.700 0.020 0.000 2.393 834 S HA -0.287 4.189 4.470 0.010 0.000 0.235 834 S C 1.454 176.069 174.600 0.025 0.000 1.061 834 S CA 2.231 60.445 58.200 0.024 0.000 1.129 834 S CB -0.477 62.751 63.200 0.046 0.000 1.011 834 S HN 0.765 nan 8.310 nan 0.000 0.436 835 Y N 1.138 121.357 120.300 -0.135 0.000 2.458 835 Y HA 0.295 4.851 4.550 0.010 0.000 0.256 835 Y C 2.181 177.958 175.900 -0.205 0.000 1.159 835 Y CA -0.068 57.936 58.100 -0.160 0.000 1.261 835 Y CB -0.221 38.153 38.460 -0.143 0.000 1.119 835 Y HN 0.242 nan 8.280 nan 0.000 0.524 836 Q N 0.052 119.738 119.800 -0.190 0.000 2.096 836 Q HA -0.212 4.134 4.340 0.010 0.000 0.204 836 Q C 2.211 178.020 176.000 -0.318 0.000 0.982 836 Q CA 2.447 58.080 55.803 -0.282 0.000 0.850 836 Q CB -0.034 28.534 28.738 -0.284 0.000 0.901 836 Q HN 0.580 nan 8.270 nan 0.000 0.422 837 S N 0.031 115.554 115.700 -0.296 0.000 2.419 837 S HA -0.118 4.358 4.470 0.010 0.000 0.233 837 S C 1.847 176.216 174.600 -0.386 0.000 1.016 837 S CA 0.948 58.981 58.200 -0.279 0.000 0.974 837 S CB -0.248 62.822 63.200 -0.217 0.000 0.786 837 S HN 0.341 nan 8.310 nan 0.000 0.492 838 I N 2.625 122.823 120.570 -0.620 0.000 2.333 838 I HA 0.076 4.252 4.170 0.010 0.000 0.246 838 I C 3.023 178.761 176.117 -0.631 0.000 1.106 838 I CA 0.899 61.712 61.300 -0.812 0.000 1.411 838 I CB -2.034 35.108 38.000 -1.430 0.000 1.082 838 I HN 0.371 nan 8.210 nan 0.000 0.420 839 A N 1.382 123.816 122.820 -0.644 0.000 1.908 839 A HA -0.175 4.151 4.320 0.010 0.000 0.218 839 A C 2.421 179.878 177.584 -0.211 0.000 1.181 839 A CA 1.472 53.328 52.037 -0.302 0.000 0.627 839 A CB -0.955 17.930 19.000 -0.191 0.000 0.818 839 A HN 0.394 nan 8.150 nan 0.000 0.445 840 L N -0.773 120.315 121.223 -0.225 0.000 2.083 840 L HA -0.165 4.181 4.340 0.010 0.000 0.209 840 L C 2.631 179.440 176.870 -0.102 0.000 1.083 840 L CA 1.196 55.950 54.840 -0.143 0.000 0.752 840 L CB -0.450 41.522 42.059 -0.145 0.000 0.899 840 L HN 0.355 nan 8.230 nan 0.000 0.433 841 E N -0.152 119.961 120.200 -0.145 0.000 2.150 841 E HA -0.172 4.184 4.350 0.010 0.000 0.193 841 E C 2.210 178.763 176.600 -0.077 0.000 0.985 841 E CA 0.755 57.091 56.400 -0.107 0.000 0.814 841 E CB -0.059 29.557 29.700 -0.140 0.000 0.752 841 E HN 0.309 nan 8.360 nan 0.000 0.466 842 L N 0.541 121.703 121.223 -0.101 0.000 2.056 842 L HA -0.135 4.211 4.340 0.010 0.000 0.207 842 L C 2.243 179.074 176.870 -0.065 0.000 1.078 842 L CA 1.018 55.811 54.840 -0.080 0.000 0.749 842 L CB -0.620 41.388 42.059 -0.085 0.000 0.901 842 L HN 0.095 nan 8.230 nan 0.000 0.433 843 I N 0.229 120.783 120.570 -0.028 0.000 2.179 843 I HA -0.299 3.877 4.170 0.010 0.000 0.242 843 I C 2.588 178.801 176.117 0.159 0.000 1.088 843 I CA 1.313 62.664 61.300 0.085 0.000 1.357 843 I CB -0.422 37.681 38.000 0.172 0.000 1.051 843 I HN 0.174 nan 8.210 nan 0.000 0.409 844 K N -0.147 120.307 120.400 0.090 0.000 2.020 844 K HA -0.218 4.108 4.320 0.010 0.000 0.212 844 K C 2.005 178.647 176.600 0.071 0.000 1.050 844 K CA 2.237 58.575 56.287 0.085 0.000 0.929 844 K CB -0.242 32.279 32.500 0.035 0.000 0.714 844 K HN 0.319 nan 8.250 nan 0.000 0.443 845 T N 0.686 115.255 114.554 0.026 0.000 2.833 845 T HA -0.136 4.220 4.350 0.010 0.000 0.269 845 T C 1.683 176.387 174.700 0.007 0.000 1.054 845 T CA 1.398 63.505 62.100 0.011 0.000 1.135 845 T CB -0.084 68.777 68.868 -0.012 0.000 0.869 845 T HN 0.306 nan 8.240 nan 0.000 0.466 846 K N 0.802 121.184 120.400 -0.031 0.000 2.211 846 K HA -0.053 4.273 4.320 0.010 0.000 0.203 846 K C 2.379 179.022 176.600 0.072 0.000 1.050 846 K CA 0.918 57.129 56.287 -0.128 0.000 0.945 846 K CB 0.013 32.215 32.500 -0.496 0.000 0.732 846 K HN 0.388 nan 8.250 nan 0.000 0.451 847 Q N -0.228 119.726 119.800 0.256 0.000 2.123 847 Q HA -0.086 4.260 4.340 0.010 0.000 0.199 847 Q C 2.005 178.111 176.000 0.177 0.000 0.966 847 Q CA 1.151 57.158 55.803 0.341 0.000 0.845 847 Q CB 0.104 29.017 28.738 0.291 0.000 0.907 847 Q HN 0.256 nan 8.270 nan 0.000 0.439 848 R N 0.501 121.068 120.500 0.111 0.000 2.115 848 R HA -0.037 4.309 4.340 0.010 0.000 0.226 848 R C 2.093 178.430 176.300 0.062 0.000 1.100 848 R CA 0.817 56.961 56.100 0.073 0.000 0.980 848 R CB 0.000 30.330 30.300 0.050 0.000 0.875 848 R HN 0.127 nan 8.270 nan 0.000 0.445 849 K N 0.884 121.316 120.400 0.053 0.000 2.001 849 K HA -0.079 4.247 4.320 0.010 0.000 0.208 849 K C 0.202 176.831 176.600 0.049 0.000 1.048 849 K CA 1.103 57.409 56.287 0.032 0.000 0.932 849 K CB 0.124 32.624 32.500 -0.001 0.000 0.715 849 K HN 0.181 nan 8.250 nan 0.000 0.437 850 E N -0.035 120.213 120.200 0.081 0.000 2.166 850 E HA 0.144 4.500 4.350 0.010 0.000 0.275 850 E C 0.120 176.807 176.600 0.144 0.000 0.941 850 E CA -0.386 56.078 56.400 0.106 0.000 0.784 850 E CB 1.972 31.741 29.700 0.114 0.000 1.115 850 E HN -0.022 nan 8.360 nan 0.000 0.399 851 S N 2.338 118.101 115.700 0.104 0.000 2.368 851 S HA -0.167 4.309 4.470 0.010 0.000 0.225 851 S C 1.756 176.426 174.600 0.116 0.000 1.030 851 S CA 0.870 59.127 58.200 0.095 0.000 0.999 851 S CB -0.025 63.215 63.200 0.066 0.000 0.844 851 S HN 0.465 nan 8.310 nan 0.000 0.459 852 R N -0.337 120.239 120.500 0.125 0.000 2.152 852 R HA -0.054 4.292 4.340 0.010 0.000 0.232 852 R C 1.917 178.336 176.300 0.198 0.000 1.117 852 R CA 1.060 57.241 56.100 0.135 0.000 0.981 852 R CB -0.261 30.106 30.300 0.113 0.000 0.870 852 R HN 0.462 nan 8.270 nan 0.000 0.451 853 F N 0.829 120.824 119.950 0.076 0.000 2.317 853 F HA -0.040 4.493 4.527 0.011 0.000 0.293 853 F C 2.369 178.269 175.800 0.168 0.000 1.085 853 F CA 0.922 58.985 58.000 0.104 0.000 1.390 853 F CB -0.070 38.963 39.000 0.054 0.000 1.077 853 F HN -0.050 nan 8.300 nan 0.000 0.517 854 Q N 0.791 120.687 119.800 0.160 0.000 2.167 854 Q HA -0.152 4.194 4.340 0.010 0.000 0.202 854 Q C 2.055 178.065 176.000 0.018 0.000 0.970 854 Q CA 1.767 57.612 55.803 0.069 0.000 0.855 854 Q CB -0.605 28.195 28.738 0.102 0.000 0.911 854 Q HN 0.590 nan 8.270 nan 0.000 0.438 855 L N -0.678 120.575 121.223 0.049 0.000 2.056 855 L HA -0.074 4.272 4.340 0.010 0.000 0.207 855 L C 2.035 178.908 176.870 0.004 0.000 1.078 855 L CA 1.178 56.036 54.840 0.029 0.000 0.749 855 L CB -0.347 41.744 42.059 0.052 0.000 0.901 855 L HN 0.363 nan 8.230 nan 0.000 0.433 856 F N -0.689 119.176 119.950 -0.143 0.000 2.146 856 F HA -0.260 4.273 4.527 0.011 0.000 0.298 856 F C 2.301 177.958 175.800 -0.238 0.000 1.096 856 F CA 1.504 59.391 58.000 -0.189 0.000 1.275 856 F CB -0.071 38.802 39.000 -0.211 0.000 1.008 856 F HN -0.009 nan 8.300 nan 0.000 0.480 857 M N 0.007 119.515 119.600 -0.154 0.000 2.132 857 M HA -0.203 4.283 4.480 0.010 0.000 0.263 857 M C 2.212 178.426 176.300 -0.144 0.000 1.065 857 M CA 1.570 56.778 55.300 -0.155 0.000 1.122 857 M CB -1.219 31.309 32.600 -0.120 0.000 1.365 857 M HN 0.306 nan 8.290 nan 0.000 0.411 858 Q N -0.134 119.599 119.800 -0.112 0.000 2.119 858 Q HA -0.156 4.190 4.340 0.010 0.000 0.201 858 Q C 1.943 177.861 176.000 -0.137 0.000 0.972 858 Q CA 1.220 56.972 55.803 -0.085 0.000 0.847 858 Q CB 0.033 28.742 28.738 -0.048 0.000 0.903 858 Q HN 0.536 nan 8.270 nan 0.000 0.433 859 E N 0.021 120.095 120.200 -0.210 0.000 2.077 859 E HA -0.175 4.181 4.350 0.010 0.000 0.193 859 E C 1.885 178.296 176.600 -0.315 0.000 0.989 859 E CA 1.030 57.285 56.400 -0.242 0.000 0.800 859 E CB -0.061 29.479 29.700 -0.266 0.000 0.746 859 E HN 0.333 nan 8.360 nan 0.000 0.452 860 A N 1.245 123.746 122.820 -0.532 0.000 1.970 860 A HA -0.147 4.179 4.320 0.010 0.000 0.216 860 A C 1.817 179.197 177.584 -0.340 0.000 1.170 860 A CA 0.983 52.629 52.037 -0.652 0.000 0.645 860 A CB -0.205 18.073 19.000 -1.202 0.000 0.816 860 A HN 0.119 nan 8.150 nan 0.000 0.447 861 E N 0.293 120.407 120.200 -0.144 0.000 2.358 861 E HA -0.081 4.275 4.350 0.010 0.000 0.195 861 E C 1.930 178.540 176.600 0.016 0.000 1.010 861 E CA 0.963 57.387 56.400 0.040 0.000 0.856 861 E CB -0.024 29.726 29.700 0.084 0.000 0.795 861 E HN 0.765 nan 8.360 nan 0.000 0.504 862 S N -0.650 115.029 115.700 -0.036 0.000 2.558 862 S HA -0.054 4.422 4.470 0.010 0.000 0.217 862 S C 0.588 175.168 174.600 -0.034 0.000 0.975 862 S CA -0.212 57.968 58.200 -0.034 0.000 0.912 862 S CB -0.279 62.886 63.200 -0.058 0.000 0.776 862 S HN 0.256 nan 8.310 nan 0.000 0.526 863 H N 3.425 122.423 119.070 -0.120 0.000 3.001 863 H HA 0.144 4.705 4.556 0.008 0.000 0.334 863 H C -1.651 173.642 175.328 -0.057 0.000 1.034 863 H CA -0.664 55.318 56.048 -0.109 0.000 1.420 863 H CB 0.671 30.336 29.762 -0.162 0.000 1.405 863 H HN 0.005 nan 8.280 nan 0.000 0.593 864 P HA -0.210 nan 4.420 nan 0.000 0.216 864 P C 1.289 178.663 177.300 0.123 0.000 1.150 864 P CA 1.306 64.387 63.100 -0.032 0.000 0.843 864 P CB 0.238 31.857 31.700 -0.136 0.000 0.787 865 Q N -1.128 118.879 119.800 0.344 0.000 2.181 865 Q HA -0.151 4.195 4.340 0.010 0.000 0.205 865 Q C 1.802 177.880 176.000 0.129 0.000 0.980 865 Q CA 1.529 57.456 55.803 0.207 0.000 0.862 865 Q CB -1.169 27.663 28.738 0.156 0.000 0.905 865 Q HN 0.207 nan 8.270 nan 0.000 0.429 866 C N 0.376 119.764 119.300 0.147 0.000 2.456 866 C HA 0.090 4.556 4.460 0.010 0.000 0.279 866 C C 0.243 175.291 174.990 0.096 0.000 1.427 866 C CA -0.092 59.008 59.018 0.136 0.000 1.778 866 C CB -0.889 26.955 27.740 0.173 0.000 1.842 866 C HN 0.477 nan 8.230 nan 0.000 0.531 867 R N 0.618 121.165 120.500 0.077 0.000 3.251 867 R HA -0.210 4.136 4.340 0.010 0.000 0.249 867 R C 0.128 176.455 176.300 0.045 0.000 0.949 867 R CA 0.499 56.629 56.100 0.050 0.000 0.645 867 R CB -1.694 28.632 30.300 0.043 0.000 1.065 867 R HN 0.682 nan 8.270 nan 0.000 0.452 868 R N -2.541 117.986 120.500 0.046 0.000 3.878 868 R HA -0.191 4.155 4.340 0.010 0.000 0.330 868 R C 0.070 176.400 176.300 0.049 0.000 1.186 868 R CA 1.260 57.383 56.100 0.039 0.000 0.885 868 R CB -1.763 28.551 30.300 0.024 0.000 1.377 868 R HN 0.452 nan 8.270 nan 0.000 0.523 869 L N 1.344 122.607 121.223 0.068 0.000 2.322 869 L HA 0.306 4.652 4.340 0.010 0.000 0.279 869 L C 1.278 178.208 176.870 0.099 0.000 1.036 869 L CA -0.553 54.329 54.840 0.070 0.000 0.807 869 L CB 1.420 43.516 42.059 0.062 0.000 1.226 869 L HN -0.016 nan 8.230 nan 0.000 0.433 870 Q N 1.295 121.138 119.800 0.072 0.000 2.407 870 Q HA 0.168 4.514 4.340 0.010 0.000 0.214 870 Q C 1.020 177.036 176.000 0.026 0.000 1.043 870 Q CA -0.504 55.348 55.803 0.082 0.000 0.983 870 Q CB 1.333 30.102 28.738 0.053 0.000 1.211 870 Q HN 0.603 nan 8.270 nan 0.000 0.564 871 L N 0.885 122.094 121.223 -0.023 0.000 2.046 871 L HA -0.210 4.136 4.340 0.010 0.000 0.208 871 L C 2.652 179.429 176.870 -0.154 0.000 1.077 871 L CA 1.511 56.194 54.840 -0.261 0.000 0.747 871 L CB -0.201 41.722 42.059 -0.226 0.000 0.896 871 L HN 0.636 nan 8.230 nan 0.000 0.432 872 R N -0.991 119.468 120.500 -0.069 0.000 2.120 872 R HA -0.190 4.156 4.340 0.010 0.000 0.234 872 R C 1.409 177.686 176.300 -0.038 0.000 1.123 872 R CA 1.856 57.923 56.100 -0.055 0.000 0.975 872 R CB -0.752 29.528 30.300 -0.033 0.000 0.866 872 R HN 0.313 nan 8.270 nan 0.000 0.446 873 D N 0.989 121.375 120.400 -0.022 0.000 2.162 873 D HA 0.002 4.648 4.640 0.010 0.000 0.203 873 D C 1.912 178.212 176.300 0.001 0.000 0.967 873 D CA 0.869 54.867 54.000 -0.004 0.000 0.840 873 D CB 0.022 40.828 40.800 0.010 0.000 0.972 873 D HN 0.179 nan 8.370 nan 0.000 0.482 874 L N 0.048 121.260 121.223 -0.018 0.000 2.240 874 L HA 0.061 4.407 4.340 0.010 0.000 0.211 874 L C 2.159 179.045 176.870 0.026 0.000 1.106 874 L CA 0.506 55.343 54.840 -0.005 0.000 0.793 874 L CB 0.059 42.098 42.059 -0.034 0.000 0.927 874 L HN 0.043 nan 8.230 nan 0.000 0.446 875 I N -1.012 119.566 120.570 0.014 0.000 3.035 875 I HA -0.106 4.070 4.170 0.010 0.000 0.271 875 I C 2.049 178.248 176.117 0.136 0.000 1.190 875 I CA 0.319 61.675 61.300 0.093 0.000 1.472 875 I CB 0.396 38.388 38.000 -0.013 0.000 1.116 875 I HN 0.123 nan 8.210 nan 0.000 0.443 876 I N 0.992 121.598 120.570 0.059 0.000 3.001 876 I HA -0.174 4.002 4.170 0.010 0.000 0.268 876 I C 2.506 178.675 176.117 0.088 0.000 1.267 876 I CA 1.446 62.781 61.300 0.058 0.000 1.472 876 I CB -0.646 37.362 38.000 0.013 0.000 1.089 876 I HN 0.350 nan 8.210 nan 0.000 0.468 877 S N 0.409 116.171 115.700 0.104 0.000 2.400 877 S HA -0.260 4.216 4.470 0.010 0.000 0.232 877 S C 1.886 176.590 174.600 0.173 0.000 1.025 877 S CA 1.583 59.858 58.200 0.125 0.000 0.993 877 S CB -0.342 62.935 63.200 0.128 0.000 0.808 877 S HN 0.452 nan 8.310 nan 0.000 0.478 878 E N 0.917 121.253 120.200 0.228 0.000 2.085 878 E HA -0.075 4.281 4.350 0.010 0.000 0.194 878 E C 2.055 178.722 176.600 0.111 0.000 0.994 878 E CA 1.355 57.889 56.400 0.224 0.000 0.801 878 E CB -0.368 29.479 29.700 0.245 0.000 0.743 878 E HN 0.425 nan 8.360 nan 0.000 0.453 879 M N 0.088 119.751 119.600 0.106 0.000 2.099 879 M HA -0.127 4.359 4.480 0.010 0.000 0.262 879 M C 2.154 178.454 176.300 -0.000 0.000 1.067 879 M CA 1.633 56.968 55.300 0.059 0.000 1.124 879 M CB -0.766 31.866 32.600 0.054 0.000 1.353 879 M HN 0.209 nan 8.290 nan 0.000 0.410 880 Q N -0.947 118.848 119.800 -0.008 0.000 2.112 880 Q HA -0.244 4.102 4.340 0.010 0.000 0.206 880 Q C 2.089 178.010 176.000 -0.132 0.000 0.987 880 Q CA 1.708 57.483 55.803 -0.046 0.000 0.858 880 Q CB -0.205 28.520 28.738 -0.021 0.000 0.905 880 Q HN 0.238 nan 8.270 nan 0.000 0.420 881 R N 0.365 120.743 120.500 -0.204 0.000 2.075 881 R HA -0.089 4.257 4.340 0.010 0.000 0.232 881 R C 1.748 177.731 176.300 -0.529 0.000 1.126 881 R CA 1.119 56.939 56.100 -0.467 0.000 0.963 881 R CB -0.459 29.393 30.300 -0.746 0.000 0.858 881 R HN 0.161 nan 8.270 nan 0.000 0.435 882 L N -0.128 120.975 121.223 -0.200 0.000 2.291 882 L HA -0.001 4.345 4.340 0.010 0.000 0.214 882 L C 2.107 178.963 176.870 -0.024 0.000 1.120 882 L CA 1.899 56.736 54.840 -0.005 0.000 0.799 882 L CB -0.799 41.326 42.059 0.111 0.000 0.925 882 L HN 0.257 nan 8.230 nan 0.000 0.446 883 T N -2.124 112.389 114.554 -0.068 0.000 3.067 883 T HA -0.105 4.250 4.350 0.010 0.000 0.261 883 T C 1.928 176.586 174.700 -0.071 0.000 1.110 883 T CA 0.815 62.886 62.100 -0.048 0.000 1.113 883 T CB 0.157 69.004 68.868 -0.034 0.000 0.917 883 T HN 0.072 nan 8.240 nan 0.000 0.499 884 K N -0.790 119.524 120.400 -0.142 0.000 2.284 884 K HA 0.167 4.493 4.320 0.010 0.000 0.198 884 K C 1.484 178.042 176.600 -0.070 0.000 1.048 884 K CA 0.513 56.723 56.287 -0.128 0.000 0.987 884 K CB -0.235 32.156 32.500 -0.182 0.000 0.800 884 K HN 0.253 nan 8.250 nan 0.000 0.486 885 Y N 0.994 121.274 120.300 -0.034 0.000 2.081 885 Y HA -0.150 4.405 4.550 0.008 0.000 0.280 885 Y C -0.929 174.897 175.900 -0.124 0.000 1.163 885 Y CA 1.188 59.249 58.100 -0.065 0.000 1.135 885 Y CB -1.604 36.749 38.460 -0.177 0.000 0.970 885 Y HN 0.177 nan 8.280 nan 0.000 0.498 886 P HA -0.161 nan 4.420 nan 0.000 0.215 886 P C 1.662 178.949 177.300 -0.021 0.000 1.153 886 P CA 1.474 64.548 63.100 -0.044 0.000 0.853 886 P CB -0.091 31.579 31.700 -0.050 0.000 0.788 887 L N -2.036 119.180 121.223 -0.011 0.000 2.131 887 L HA -0.146 4.200 4.340 0.010 0.000 0.210 887 L C 2.281 179.148 176.870 -0.006 0.000 1.092 887 L CA 1.387 56.219 54.840 -0.013 0.000 0.759 887 L CB -1.279 40.770 42.059 -0.016 0.000 0.903 887 L HN -0.076 nan 8.230 nan 0.000 0.435 888 L N -1.316 119.923 121.223 0.026 0.000 2.109 888 L HA -0.134 4.212 4.340 0.010 0.000 0.207 888 L C 2.249 179.141 176.870 0.036 0.000 1.086 888 L CA 1.527 56.395 54.840 0.047 0.000 0.760 888 L CB -0.534 41.600 42.059 0.125 0.000 0.910 888 L HN 0.152 nan 8.230 nan 0.000 0.437 889 L N -1.093 120.154 121.223 0.040 0.000 2.046 889 L HA -0.221 4.125 4.340 0.010 0.000 0.208 889 L C 2.520 179.368 176.870 -0.036 0.000 1.077 889 L CA 1.125 55.970 54.840 0.009 0.000 0.747 889 L CB -0.367 41.681 42.059 -0.019 0.000 0.896 889 L HN 0.265 nan 8.230 nan 0.000 0.432 890 E N 0.132 120.308 120.200 -0.040 0.000 2.097 890 E HA -0.208 4.148 4.350 0.010 0.000 0.196 890 E C 2.160 178.722 176.600 -0.064 0.000 1.000 890 E CA 1.818 58.189 56.400 -0.048 0.000 0.804 890 E CB 0.018 29.697 29.700 -0.035 0.000 0.740 890 E HN 0.290 nan 8.360 nan 0.000 0.454 891 S N -0.428 115.221 115.700 -0.085 0.000 2.406 891 S HA -0.040 4.436 4.470 0.010 0.000 0.228 891 S C 1.931 176.398 174.600 -0.220 0.000 1.020 891 S CA 0.941 59.040 58.200 -0.168 0.000 0.965 891 S CB -0.206 62.886 63.200 -0.180 0.000 0.798 891 S HN 0.272 nan 8.310 nan 0.000 0.488 892 I N 1.429 121.919 120.570 -0.134 0.000 2.179 892 I HA -0.175 4.001 4.170 0.010 0.000 0.242 892 I C 1.976 178.052 176.117 -0.068 0.000 1.088 892 I CA 1.220 62.456 61.300 -0.106 0.000 1.357 892 I CB -0.375 37.590 38.000 -0.058 0.000 1.051 892 I HN 0.232 nan 8.210 nan 0.000 0.409 893 I N 0.673 121.192 120.570 -0.085 0.000 2.264 893 I HA -0.305 3.871 4.170 0.010 0.000 0.248 893 I C 2.523 178.643 176.117 0.004 0.000 1.111 893 I CA 1.175 62.403 61.300 -0.120 0.000 1.382 893 I CB -0.337 37.553 38.000 -0.182 0.000 1.060 893 I HN 0.157 nan 8.210 nan 0.000 0.418 894 K N 0.808 121.228 120.400 0.032 0.000 2.103 894 K HA -0.175 4.151 4.320 0.010 0.000 0.207 894 K C 1.276 178.065 176.600 0.315 0.000 1.048 894 K CA 1.748 58.125 56.287 0.150 0.000 0.930 894 K CB -0.248 32.320 32.500 0.113 0.000 0.716 894 K HN 0.502 nan 8.250 nan 0.000 0.444 895 H N -0.606 118.461 119.070 -0.004 0.000 2.472 895 H HA 0.220 4.782 4.556 0.009 0.000 0.287 895 H C -0.647 174.676 175.328 -0.008 0.000 1.112 895 H CA -0.562 55.478 56.048 -0.012 0.000 1.021 895 H CB 0.621 30.359 29.762 -0.040 0.000 1.635 895 H HN -0.002 nan 8.280 nan 0.000 0.559 896 T N 1.025 115.662 114.554 0.138 0.000 2.856 896 T HA 0.074 4.430 4.350 0.010 0.000 0.283 896 T C 0.306 175.101 174.700 0.159 0.000 1.008 896 T CA -0.929 61.241 62.100 0.117 0.000 0.997 896 T CB 2.372 71.289 68.868 0.081 0.000 0.992 896 T HN 0.216 nan 8.240 nan 0.000 0.454 897 E N 2.017 122.276 120.200 0.098 0.000 2.585 897 E HA 0.106 4.462 4.350 0.010 0.000 0.252 897 E C 0.608 177.247 176.600 0.066 0.000 0.981 897 E CA 0.163 56.599 56.400 0.061 0.000 0.943 897 E CB 0.424 30.143 29.700 0.032 0.000 0.923 897 E HN 0.781 nan 8.360 nan 0.000 0.486 898 G N 1.166 109.941 108.800 -0.040 0.000 2.355 898 G HA2 0.415 4.381 3.960 0.010 0.000 0.276 898 G HA3 0.415 4.381 3.960 0.010 0.000 0.276 898 G C 0.861 175.609 174.900 -0.253 0.000 1.198 898 G CA 0.098 45.009 45.100 -0.315 0.000 0.876 898 G HN 0.636 nan 8.290 nan 0.000 0.478 899 G N 1.479 110.093 108.800 -0.310 0.000 2.159 899 G HA2 -0.144 3.822 3.960 0.010 0.000 0.227 899 G HA3 -0.144 3.822 3.960 0.010 0.000 0.227 899 G C 0.583 175.457 174.900 -0.043 0.000 0.986 899 G CA 0.650 45.667 45.100 -0.138 0.000 0.651 899 G HN 1.484 nan 8.290 nan 0.000 0.523 900 T N -1.918 112.637 114.554 0.001 0.000 2.881 900 T HA 0.680 5.036 4.350 0.010 0.000 0.278 900 T C 1.483 176.223 174.700 0.066 0.000 0.982 900 T CA 0.725 62.848 62.100 0.038 0.000 0.989 900 T CB 1.768 70.664 68.868 0.047 0.000 1.058 900 T HN 0.704 nan 8.240 nan 0.000 0.529 901 S N -0.270 115.459 115.700 0.049 0.000 2.356 901 S HA -0.176 4.300 4.470 0.010 0.000 0.223 901 S C 1.928 176.564 174.600 0.060 0.000 1.032 901 S CA 1.837 60.065 58.200 0.047 0.000 1.005 901 S CB -0.763 62.456 63.200 0.032 0.000 0.867 901 S HN 0.865 nan 8.310 nan 0.000 0.449 902 E N 1.132 121.367 120.200 0.059 0.000 2.048 902 E HA -0.276 4.080 4.350 0.010 0.000 0.202 902 E C 2.050 178.694 176.600 0.073 0.000 1.021 902 E CA 2.165 58.599 56.400 0.056 0.000 0.825 902 E CB -0.827 28.902 29.700 0.049 0.000 0.756 902 E HN 0.723 nan 8.360 nan 0.000 0.454 903 H N 0.483 119.561 119.070 0.012 0.000 2.265 903 H HA -0.179 4.383 4.556 0.010 0.000 0.295 903 H C 2.127 177.463 175.328 0.013 0.000 1.084 903 H CA 2.231 58.286 56.048 0.013 0.000 1.261 903 H CB -0.260 29.508 29.762 0.010 0.000 1.360 903 H HN 0.422 nan 8.280 nan 0.000 0.487 904 E N 0.299 120.632 120.200 0.223 0.000 2.118 904 E HA -0.176 4.180 4.350 0.010 0.000 0.195 904 E C 2.264 178.894 176.600 0.050 0.000 0.992 904 E CA 1.223 57.709 56.400 0.144 0.000 0.804 904 E CB 0.117 29.878 29.700 0.102 0.000 0.741 904 E HN 0.447 nan 8.360 nan 0.000 0.458 905 K N -0.134 120.287 120.400 0.035 0.000 2.103 905 K HA -0.063 4.263 4.320 0.010 0.000 0.204 905 K C 2.158 178.762 176.600 0.006 0.000 1.052 905 K CA 0.731 57.031 56.287 0.022 0.000 0.945 905 K CB 0.031 32.548 32.500 0.028 0.000 0.722 905 K HN 0.142 nan 8.250 nan 0.000 0.443 906 L N 0.343 121.553 121.223 -0.022 0.000 2.046 906 L HA -0.244 4.102 4.340 0.010 0.000 0.208 906 L C 2.494 179.325 176.870 -0.065 0.000 1.077 906 L CA 0.874 55.690 54.840 -0.041 0.000 0.747 906 L CB -0.533 41.474 42.059 -0.088 0.000 0.896 906 L HN 0.287 nan 8.230 nan 0.000 0.432 907 C N -0.560 118.684 119.300 -0.094 0.000 2.413 907 C HA -0.180 4.286 4.460 0.010 0.000 0.277 907 C C 3.051 178.021 174.990 -0.032 0.000 1.265 907 C CA 0.878 59.856 59.018 -0.067 0.000 1.752 907 C CB -0.968 26.755 27.740 -0.028 0.000 1.998 907 C HN 0.440 nan 8.230 nan 0.000 0.489 908 R N 0.621 121.112 120.500 -0.015 0.000 2.073 908 R HA -0.068 4.278 4.340 0.010 0.000 0.229 908 R C 2.331 178.623 176.300 -0.012 0.000 1.120 908 R CA 1.514 57.610 56.100 -0.007 0.000 0.967 908 R CB -0.417 29.886 30.300 0.005 0.000 0.862 908 R HN 0.488 nan 8.270 nan 0.000 0.436 909 A N 1.540 124.360 122.820 0.000 0.000 1.883 909 A HA -0.221 4.105 4.320 0.010 0.000 0.217 909 A C 2.201 179.737 177.584 -0.081 0.000 1.186 909 A CA 1.554 53.600 52.037 0.015 0.000 0.624 909 A CB -0.665 18.388 19.000 0.088 0.000 0.822 909 A HN 0.369 nan 8.150 nan 0.000 0.444 910 R N -0.304 120.146 120.500 -0.084 0.000 2.083 910 R HA -0.200 4.146 4.340 0.010 0.000 0.237 910 R C 1.481 177.713 176.300 -0.114 0.000 1.137 910 R CA 2.068 58.096 56.100 -0.120 0.000 0.951 910 R CB -0.589 29.660 30.300 -0.085 0.000 0.851 910 R HN 0.452 nan 8.270 nan 0.000 0.434 911 D N 0.628 120.985 120.400 -0.072 0.000 2.116 911 D HA -0.198 4.448 4.640 0.010 0.000 0.193 911 D C 2.122 178.382 176.300 -0.067 0.000 0.998 911 D CA 1.247 55.214 54.000 -0.056 0.000 0.836 911 D CB -0.285 40.495 40.800 -0.032 0.000 0.951 911 D HN 0.365 nan 8.370 nan 0.000 0.449 912 Q N -0.059 119.697 119.800 -0.074 0.000 2.124 912 Q HA -0.095 4.251 4.340 0.010 0.000 0.202 912 Q C 2.589 178.513 176.000 -0.126 0.000 0.977 912 Q CA 0.593 56.352 55.803 -0.073 0.000 0.850 912 Q CB -0.653 28.062 28.738 -0.039 0.000 0.901 912 Q HN 0.376 nan 8.270 nan 0.000 0.429 913 C N 0.660 119.808 119.300 -0.252 0.000 2.401 913 C HA -0.142 4.324 4.460 0.010 0.000 0.276 913 C C 2.740 177.645 174.990 -0.141 0.000 1.233 913 C CA 0.712 59.535 59.018 -0.326 0.000 1.753 913 C CB -0.871 26.580 27.740 -0.483 0.000 2.029 913 C HN 0.477 nan 8.230 nan 0.000 0.478 914 R N 0.290 120.730 120.500 -0.100 0.000 2.115 914 R HA -0.075 4.271 4.340 0.010 0.000 0.226 914 R C 2.168 178.458 176.300 -0.017 0.000 1.100 914 R CA 0.821 56.893 56.100 -0.047 0.000 0.980 914 R CB -0.249 30.027 30.300 -0.040 0.000 0.875 914 R HN 0.601 nan 8.270 nan 0.000 0.445 915 E N 0.828 121.016 120.200 -0.020 0.000 2.077 915 E HA -0.160 4.196 4.350 0.010 0.000 0.193 915 E C 2.045 178.676 176.600 0.053 0.000 0.989 915 E CA 1.076 57.484 56.400 0.013 0.000 0.800 915 E CB -0.074 29.624 29.700 -0.004 0.000 0.746 915 E HN 0.371 nan 8.360 nan 0.000 0.452 916 I N 0.863 121.444 120.570 0.019 0.000 2.252 916 I HA -0.231 3.945 4.170 0.010 0.000 0.245 916 I C 2.622 178.802 176.117 0.105 0.000 1.102 916 I CA 0.507 61.835 61.300 0.047 0.000 1.385 916 I CB -0.166 37.839 38.000 0.008 0.000 1.064 916 I HN 0.059 nan 8.210 nan 0.000 0.414 917 L N 0.805 122.062 121.223 0.058 0.000 1.990 917 L HA -0.293 4.053 4.340 0.010 0.000 0.213 917 L C 2.676 179.588 176.870 0.071 0.000 1.072 917 L CA 1.808 56.683 54.840 0.058 0.000 0.755 917 L CB -0.305 41.767 42.059 0.021 0.000 0.889 917 L HN 0.183 nan 8.230 nan 0.000 0.432 918 K N -1.357 119.081 120.400 0.064 0.000 2.063 918 K HA -0.268 4.058 4.320 0.010 0.000 0.208 918 K C 2.052 178.696 176.600 0.073 0.000 1.048 918 K CA 1.957 58.275 56.287 0.052 0.000 0.928 918 K CB -0.425 32.099 32.500 0.039 0.000 0.713 918 K HN 0.263 nan 8.250 nan 0.000 0.442 919 Y N 1.379 121.678 120.300 -0.001 0.000 2.128 919 Y HA -0.288 4.268 4.550 0.010 0.000 0.284 919 Y C 2.016 177.923 175.900 0.012 0.000 1.154 919 Y CA 1.338 59.440 58.100 0.004 0.000 1.149 919 Y CB -0.179 38.284 38.460 0.004 0.000 0.976 919 Y HN -0.222 nan 8.280 nan 0.000 0.505 920 V N 0.582 120.627 119.914 0.218 0.000 2.283 920 V HA -0.275 3.851 4.120 0.010 0.000 0.243 920 V C 2.136 178.252 176.094 0.037 0.000 1.039 920 V CA 1.963 64.349 62.300 0.144 0.000 1.016 920 V CB -0.757 31.169 31.823 0.172 0.000 0.650 920 V HN 0.428 nan 8.190 nan 0.000 0.449 921 N N 0.079 118.797 118.700 0.030 0.000 2.192 921 N HA -0.224 4.522 4.740 0.010 0.000 0.188 921 N C 1.884 177.371 175.510 -0.039 0.000 1.013 921 N CA 1.690 54.738 53.050 -0.003 0.000 0.863 921 N CB -0.217 38.270 38.487 -0.000 0.000 0.990 921 N HN 0.552 nan 8.380 nan 0.000 0.430 922 E N 0.831 120.986 120.200 -0.074 0.000 2.047 922 E HA 0.009 4.365 4.350 0.010 0.000 0.191 922 E C 1.807 178.326 176.600 -0.136 0.000 0.987 922 E CA 1.393 57.721 56.400 -0.120 0.000 0.799 922 E CB -0.450 29.139 29.700 -0.186 0.000 0.752 922 E HN 0.296 nan 8.360 nan 0.000 0.449 923 A N 0.049 122.764 122.820 -0.176 0.000 1.933 923 A HA -0.136 4.190 4.320 0.010 0.000 0.218 923 A C 2.513 180.061 177.584 -0.060 0.000 1.175 923 A CA 1.620 53.577 52.037 -0.133 0.000 0.628 923 A CB -0.781 18.142 19.000 -0.127 0.000 0.814 923 A HN 0.199 nan 8.150 nan 0.000 0.444 924 V N 0.229 120.119 119.914 -0.041 0.000 2.295 924 V HA -0.271 3.855 4.120 0.010 0.000 0.246 924 V C 2.576 178.646 176.094 -0.040 0.000 1.049 924 V CA 2.487 64.768 62.300 -0.031 0.000 1.024 924 V CB -0.636 31.172 31.823 -0.025 0.000 0.648 924 V HN 0.630 nan 8.190 nan 0.000 0.447 925 K N 0.095 120.468 120.400 -0.046 0.000 2.113 925 K HA -0.220 4.106 4.320 0.010 0.000 0.208 925 K C 2.171 178.746 176.600 -0.042 0.000 1.047 925 K CA 1.750 58.010 56.287 -0.045 0.000 0.928 925 K CB -0.302 32.169 32.500 -0.048 0.000 0.716 925 K HN 0.560 nan 8.250 nan 0.000 0.446 926 Q N -1.068 118.703 119.800 -0.047 0.000 2.096 926 Q HA -0.067 4.279 4.340 0.010 0.000 0.197 926 Q C 1.987 177.978 176.000 -0.015 0.000 0.964 926 Q CA 1.764 57.544 55.803 -0.038 0.000 0.838 926 Q CB 0.022 28.727 28.738 -0.055 0.000 0.906 926 Q HN 0.372 nan 8.270 nan 0.000 0.444 927 T N 1.386 115.938 114.554 -0.004 0.000 2.708 927 T HA -0.143 4.212 4.350 0.010 0.000 0.266 927 T C 1.547 176.269 174.700 0.038 0.000 1.037 927 T CA 1.238 63.359 62.100 0.035 0.000 1.146 927 T CB -0.168 68.734 68.868 0.056 0.000 0.865 927 T HN 0.314 nan 8.240 nan 0.000 0.435 928 E N 0.960 121.155 120.200 -0.008 0.000 2.118 928 E HA -0.146 4.210 4.350 0.010 0.000 0.195 928 E C 2.247 178.846 176.600 -0.001 0.000 0.992 928 E CA 0.845 57.232 56.400 -0.021 0.000 0.804 928 E CB -0.103 29.564 29.700 -0.055 0.000 0.741 928 E HN 0.328 nan 8.360 nan 0.000 0.458 929 N N 0.657 119.348 118.700 -0.016 0.000 2.106 929 N HA -0.096 4.649 4.740 0.010 0.000 0.188 929 N C 1.653 177.143 175.510 -0.033 0.000 1.029 929 N CA 0.809 53.839 53.050 -0.032 0.000 0.848 929 N CB -0.201 38.270 38.487 -0.027 0.000 1.007 929 N HN 0.081 nan 8.380 nan 0.000 0.423 930 R N -0.066 120.435 120.500 0.001 0.000 2.117 930 R HA -0.139 4.207 4.340 0.010 0.000 0.243 930 R C 2.098 178.400 176.300 0.003 0.000 1.143 930 R CA 1.155 57.260 56.100 0.008 0.000 0.968 930 R CB -0.347 29.973 30.300 0.034 0.000 0.863 930 R HN 0.484 nan 8.270 nan 0.000 0.444 931 H N 0.471 119.505 119.070 -0.059 0.000 2.403 931 H HA 0.020 4.583 4.556 0.010 0.000 0.298 931 H C 1.842 177.070 175.328 -0.168 0.000 1.059 931 H CA 1.127 57.130 56.048 -0.075 0.000 1.363 931 H CB 0.280 30.002 29.762 -0.067 0.000 1.410 931 H HN 0.099 nan 8.280 nan 0.000 0.528 932 R N 0.061 120.429 120.500 -0.219 0.000 2.115 932 R HA -0.062 4.284 4.340 0.010 0.000 0.230 932 R C 2.636 178.511 176.300 -0.710 0.000 1.111 932 R CA 0.832 56.623 56.100 -0.515 0.000 0.976 932 R CB 0.044 30.069 30.300 -0.458 0.000 0.870 932 R HN 0.318 nan 8.270 nan 0.000 0.445 933 L N 0.314 121.327 121.223 -0.351 0.000 2.044 933 L HA -0.145 4.201 4.340 0.010 0.000 0.205 933 L C 2.153 178.945 176.870 -0.130 0.000 1.075 933 L CA 1.325 56.067 54.840 -0.164 0.000 0.747 933 L CB -0.410 41.624 42.059 -0.041 0.000 0.903 933 L HN 0.173 nan 8.230 nan 0.000 0.435 934 E N 0.191 120.290 120.200 -0.169 0.000 2.086 934 E HA -0.251 4.105 4.350 0.010 0.000 0.200 934 E C 2.142 178.645 176.600 -0.163 0.000 1.012 934 E CA 1.405 57.714 56.400 -0.152 0.000 0.812 934 E CB -0.388 29.198 29.700 -0.190 0.000 0.743 934 E HN 0.578 nan 8.360 nan 0.000 0.453 935 G N -0.129 108.501 108.800 -0.283 0.000 2.418 935 G HA2 -0.240 3.726 3.960 0.010 0.000 0.217 935 G HA3 -0.240 3.726 3.960 0.010 0.000 0.217 935 G C 1.073 175.977 174.900 0.007 0.000 1.158 935 G CA 0.694 45.674 45.100 -0.201 0.000 0.771 935 G HN 0.184 nan 8.290 nan 0.000 0.545 936 Y N 0.443 120.697 120.300 -0.076 0.000 2.293 936 Y HA -0.033 4.523 4.550 0.010 0.000 0.291 936 Y C 2.870 178.749 175.900 -0.035 0.000 1.137 936 Y CA 0.829 58.900 58.100 -0.049 0.000 1.202 936 Y CB -0.866 37.576 38.460 -0.031 0.000 0.990 936 Y HN 0.241 nan 8.280 nan 0.000 0.537 937 Q N 0.994 120.866 119.800 0.121 0.000 2.084 937 Q HA -0.154 4.192 4.340 0.010 0.000 0.202 937 Q C 1.904 177.929 176.000 0.041 0.000 0.978 937 Q CA 1.794 57.636 55.803 0.064 0.000 0.844 937 Q CB -0.144 28.614 28.738 0.034 0.000 0.898 937 Q HN 0.352 nan 8.270 nan 0.000 0.426 938 K N -0.277 120.140 120.400 0.028 0.000 2.152 938 K HA -0.111 4.215 4.320 0.010 0.000 0.206 938 K C 1.616 178.231 176.600 0.024 0.000 1.048 938 K CA 1.402 57.700 56.287 0.018 0.000 0.933 938 K CB -0.036 32.466 32.500 0.003 0.000 0.721 938 K HN 0.229 nan 8.250 nan 0.000 0.447 939 R N 0.626 121.149 120.500 0.039 0.000 2.359 939 R HA 0.126 4.472 4.340 0.010 0.000 0.231 939 R C 0.064 176.372 176.300 0.012 0.000 0.913 939 R CA -0.203 55.912 56.100 0.025 0.000 1.075 939 R CB -0.120 30.196 30.300 0.027 0.000 1.087 939 R HN 0.009 nan 8.270 nan 0.000 0.515 940 L N 2.269 123.505 121.223 0.022 0.000 2.319 940 L HA 0.176 4.522 4.340 0.010 0.000 0.280 940 L C -0.708 176.171 176.870 0.016 0.000 1.099 940 L CA 0.063 54.913 54.840 0.016 0.000 0.828 940 L CB 0.963 43.040 42.059 0.029 0.000 1.150 940 L HN -0.116 nan 8.230 nan 0.000 0.442 941 D N 4.158 124.565 120.400 0.013 0.000 2.461 941 D HA 0.495 5.141 4.640 0.010 0.000 0.240 941 D C -0.113 176.200 176.300 0.022 0.000 1.094 941 D CA -0.088 53.921 54.000 0.016 0.000 0.868 941 D CB 1.566 42.372 40.800 0.011 0.000 1.062 941 D HN 0.630 nan 8.370 nan 0.000 0.530 942 A N 3.038 125.875 122.820 0.029 0.000 2.630 942 A HA 0.190 4.516 4.320 0.010 0.000 0.290 942 A C 1.613 179.219 177.584 0.037 0.000 1.267 942 A CA -0.271 51.791 52.037 0.041 0.000 0.950 942 A CB -0.002 19.033 19.000 0.058 0.000 1.144 942 A HN 0.512 nan 8.150 nan 0.000 0.527 943 T N 0.186 114.756 114.554 0.025 0.000 2.788 943 T HA -0.088 4.268 4.350 0.010 0.000 0.268 943 T C 2.205 176.916 174.700 0.018 0.000 1.044 943 T CA 1.727 63.839 62.100 0.020 0.000 1.139 943 T CB -0.113 68.763 68.868 0.014 0.000 0.867 943 T HN 0.625 nan 8.240 nan 0.000 0.454 944 A N 0.868 123.697 122.820 0.015 0.000 2.067 944 A HA 0.078 4.404 4.320 0.010 0.000 0.219 944 A C 1.880 179.477 177.584 0.022 0.000 1.158 944 A CA 0.843 52.886 52.037 0.010 0.000 0.661 944 A CB -0.492 18.504 19.000 -0.007 0.000 0.801 944 A HN 0.348 nan 8.150 nan 0.000 0.452 945 L N 0.131 121.376 121.223 0.037 0.000 2.551 945 L HA -0.027 4.319 4.340 0.010 0.000 0.228 945 L C 1.949 178.841 176.870 0.038 0.000 1.153 945 L CA 1.293 56.164 54.840 0.052 0.000 0.851 945 L CB -0.754 41.356 42.059 0.084 0.000 0.959 945 L HN 0.492 nan 8.230 nan 0.000 0.451 946 E N -0.757 119.459 120.200 0.027 0.000 2.230 946 E HA -0.049 4.307 4.350 0.010 0.000 0.192 946 E C 1.637 178.245 176.600 0.013 0.000 0.987 946 E CA 0.181 56.591 56.400 0.018 0.000 0.841 946 E CB 0.082 29.791 29.700 0.015 0.000 0.783 946 E HN 0.398 nan 8.360 nan 0.000 0.481 947 R N 0.809 121.318 120.500 0.014 0.000 2.307 947 R HA 0.176 4.522 4.340 0.010 0.000 0.199 947 R C 1.337 177.645 176.300 0.014 0.000 1.000 947 R CA 0.702 56.809 56.100 0.012 0.000 1.023 947 R CB -0.427 29.879 30.300 0.010 0.000 0.908 947 R HN 0.083 nan 8.270 nan 0.000 0.473 948 A N 1.218 124.050 122.820 0.020 0.000 5.391 948 A HA -0.467 3.859 4.320 0.010 0.000 0.315 948 A C 1.424 179.022 177.584 0.024 0.000 1.874 948 A CA 3.880 55.930 52.037 0.022 0.000 0.714 948 A CB -1.812 17.195 19.000 0.012 0.000 1.335 948 A HN 0.951 nan 8.150 nan 0.000 0.382 949 S N -2.117 113.593 115.700 0.017 0.000 1.467 949 S HA -0.346 4.130 4.470 0.010 0.000 0.243 949 S C 0.160 174.772 174.600 0.020 0.000 0.713 949 S CA 2.205 60.414 58.200 0.016 0.000 1.248 949 S CB -2.188 61.021 63.200 0.015 0.000 1.485 949 S HN 2.468 nan 8.310 nan 0.000 0.508 950 N N 4.018 122.739 118.700 0.035 0.000 2.401 950 N HA 0.504 5.249 4.740 0.010 0.000 0.255 950 N C -1.915 173.622 175.510 0.046 0.000 1.110 950 N CA -1.559 51.518 53.050 0.045 0.000 0.949 950 N CB 1.396 39.928 38.487 0.076 0.000 1.110 950 N HN 0.272 nan 8.380 nan 0.000 0.490 951 P HA -0.136 nan 4.420 nan 0.000 0.220 951 P C 0.816 178.129 177.300 0.022 0.000 1.148 951 P CA 0.688 63.798 63.100 0.017 0.000 0.803 951 P CB 0.303 32.009 31.700 0.010 0.000 0.782 952 L N -0.489 120.772 121.223 0.063 0.000 2.049 952 L HA 0.048 4.393 4.340 0.010 0.000 0.203 952 L C 2.481 179.457 176.870 0.176 0.000 1.074 952 L CA 1.834 56.739 54.840 0.108 0.000 0.749 952 L CB -2.386 39.761 42.059 0.147 0.000 0.907 952 L HN -0.064 nan 8.230 nan 0.000 0.439 953 A N 0.478 123.415 122.820 0.196 0.000 1.917 953 A HA -0.218 4.108 4.320 0.010 0.000 0.219 953 A C 2.458 180.139 177.584 0.162 0.000 1.182 953 A CA 2.092 54.271 52.037 0.236 0.000 0.633 953 A CB -0.802 18.304 19.000 0.176 0.000 0.819 953 A HN 0.404 nan 8.150 nan 0.000 0.448 954 A N -0.608 122.248 122.820 0.060 0.000 2.131 954 A HA -0.156 4.170 4.320 0.010 0.000 0.220 954 A C 1.818 179.348 177.584 -0.091 0.000 1.158 954 A CA 1.505 53.542 52.037 -0.000 0.000 0.665 954 A CB -0.479 18.514 19.000 -0.011 0.000 0.795 954 A HN 0.687 nan 8.150 nan 0.000 0.460 955 E N -1.422 118.637 120.200 -0.235 0.000 2.274 955 E HA -0.083 4.273 4.350 0.010 0.000 0.194 955 E C -0.185 176.039 176.600 -0.627 0.000 0.996 955 E CA 0.631 56.704 56.400 -0.545 0.000 0.840 955 E CB -0.062 29.071 29.700 -0.945 0.000 0.772 955 E HN 0.750 nan 8.360 nan 0.000 0.491 956 F N 0.879 120.840 119.950 0.019 0.000 2.923 956 F HA 0.187 4.720 4.527 0.010 0.000 0.314 956 F C 1.440 177.250 175.800 0.016 0.000 1.196 956 F CA -0.379 57.631 58.000 0.017 0.000 1.320 956 F CB 0.226 39.237 39.000 0.018 0.000 0.953 956 F HN -0.119 nan 8.300 nan 0.000 0.505 957 K N -0.142 120.312 120.400 0.091 0.000 2.148 957 K HA -0.054 4.272 4.320 0.010 0.000 0.204 957 K C 0.752 177.392 176.600 0.067 0.000 1.050 957 K CA 1.413 57.741 56.287 0.068 0.000 0.942 957 K CB -0.192 32.326 32.500 0.029 0.000 0.724 957 K HN 0.290 nan 8.250 nan 0.000 0.446 958 S N 0.748 116.488 115.700 0.067 0.000 2.139 958 S HA 0.237 4.712 4.470 0.010 0.000 0.183 958 S C 0.748 175.400 174.600 0.086 0.000 1.473 958 S CA -0.875 57.361 58.200 0.061 0.000 1.263 958 S CB 0.301 63.522 63.200 0.034 0.000 1.170 958 S HN 0.292 nan 8.310 nan 0.000 0.430 959 L N 1.772 123.070 121.223 0.126 0.000 1.951 959 L HA -0.121 4.225 4.340 0.010 0.000 0.222 959 L C 0.353 177.293 176.870 0.117 0.000 1.078 959 L CA 2.132 57.074 54.840 0.170 0.000 0.778 959 L CB -0.495 41.646 42.059 0.137 0.000 0.893 959 L HN 0.765 nan 8.230 nan 0.000 0.436 960 D N -1.323 119.124 120.400 0.078 0.000 4.161 960 D HA -0.172 4.474 4.640 0.010 0.000 0.246 960 D C 0.619 176.952 176.300 0.055 0.000 1.064 960 D CA 0.396 54.431 54.000 0.059 0.000 1.187 960 D CB -0.875 39.956 40.800 0.051 0.000 0.871 960 D HN 0.255 nan 8.370 nan 0.000 0.413 961 L N 1.557 122.810 121.223 0.050 0.000 2.191 961 L HA -0.116 4.229 4.340 0.010 0.000 0.212 961 L C 2.529 179.420 176.870 0.036 0.000 1.103 961 L CA 1.543 56.412 54.840 0.047 0.000 0.769 961 L CB -0.501 41.598 42.059 0.067 0.000 0.908 961 L HN 0.375 nan 8.230 nan 0.000 0.438 962 T N -1.145 113.425 114.554 0.028 0.000 2.822 962 T HA -0.189 4.167 4.350 0.010 0.000 0.270 962 T C 1.826 176.536 174.700 0.018 0.000 1.064 962 T CA 1.859 63.968 62.100 0.016 0.000 1.131 962 T CB -0.521 68.353 68.868 0.011 0.000 0.858 962 T HN 0.576 nan 8.240 nan 0.000 0.483 963 T N -0.856 113.713 114.554 0.026 0.000 3.118 963 T HA 0.194 4.550 4.350 0.010 0.000 0.260 963 T C 0.741 175.456 174.700 0.025 0.000 1.139 963 T CA 0.114 62.230 62.100 0.025 0.000 1.085 963 T CB 0.117 69.005 68.868 0.033 0.000 0.934 963 T HN 0.180 nan 8.240 nan 0.000 0.518 964 R N 0.207 120.722 120.500 0.024 0.000 2.854 964 R HA 0.668 5.014 4.340 0.010 0.000 0.271 964 R C -0.844 175.465 176.300 0.015 0.000 0.996 964 R CA -0.767 55.346 56.100 0.021 0.000 0.961 964 R CB 1.454 31.769 30.300 0.024 0.000 1.182 964 R HN 0.105 nan 8.270 nan 0.000 0.479 965 K N 1.349 121.755 120.400 0.010 0.000 2.172 965 K HA 0.312 4.637 4.320 0.010 0.000 0.276 965 K C -0.379 176.226 176.600 0.008 0.000 1.013 965 K CA -0.370 55.920 56.287 0.005 0.000 0.913 965 K CB 1.505 34.003 32.500 -0.003 0.000 1.055 965 K HN 0.383 nan 8.250 nan 0.000 0.461 966 M N 4.272 123.877 119.600 0.009 0.000 2.185 966 M HA 0.140 4.626 4.480 0.010 0.000 0.357 966 M C 0.194 176.494 176.300 0.000 0.000 1.260 966 M CA 0.188 55.497 55.300 0.015 0.000 1.124 966 M CB 0.525 33.141 32.600 0.026 0.000 1.600 966 M HN 0.678 nan 8.290 nan 0.000 0.467 967 I N 2.267 122.839 120.570 0.004 0.000 2.729 967 I HA 0.086 4.261 4.170 0.010 0.000 0.256 967 I C 1.013 177.137 176.117 0.012 0.000 1.115 967 I CA 0.158 61.455 61.300 -0.005 0.000 1.446 967 I CB 0.062 38.055 38.000 -0.012 0.000 1.176 967 I HN 0.636 nan 8.210 nan 0.000 0.446 968 H N 0.912 119.900 119.070 -0.136 0.000 2.981 968 H HA 0.392 4.954 4.556 0.010 0.000 0.327 968 H C -1.706 173.515 175.328 -0.178 0.000 1.342 968 H CA -0.562 55.333 56.048 -0.254 0.000 1.123 968 H CB 2.398 31.845 29.762 -0.526 0.000 1.851 968 H HN 0.192 nan 8.280 nan 0.000 0.531 969 E N 1.220 120.942 120.200 -0.797 0.000 2.401 969 E HA 0.617 4.973 4.350 0.010 0.000 0.280 969 E C -1.115 175.329 176.600 -0.260 0.000 1.039 969 E CA -0.853 55.383 56.400 -0.273 0.000 0.814 969 E CB 2.664 32.331 29.700 -0.055 0.000 1.275 969 E HN 0.878 nan 8.360 nan 0.000 0.448 970 G N 0.537 109.250 108.800 -0.145 0.000 2.336 970 G HA2 0.322 4.288 3.960 0.010 0.000 0.300 970 G HA3 0.322 4.288 3.960 0.010 0.000 0.300 970 G C -3.242 171.634 174.900 -0.041 0.000 1.375 970 G CA -0.734 44.383 45.100 0.029 0.000 0.885 970 G HN 0.443 nan 8.290 nan 0.000 0.599 971 P HA 0.626 nan 4.420 nan 0.000 0.287 971 P C -1.148 176.133 177.300 -0.032 0.000 1.281 971 P CA -0.294 62.832 63.100 0.043 0.000 0.781 971 P CB 1.672 33.433 31.700 0.100 0.000 0.903 972 L N 2.987 124.123 121.223 -0.144 0.000 2.408 972 L HA 0.426 4.772 4.340 0.010 0.000 0.268 972 L C 0.426 177.209 176.870 -0.145 0.000 0.986 972 L CA -0.126 54.579 54.840 -0.225 0.000 0.820 972 L CB 1.874 43.667 42.059 -0.443 0.000 1.303 972 L HN 0.244 nan 8.230 nan 0.000 0.411 973 T N 1.611 116.096 114.554 -0.116 0.000 2.817 973 T HA 0.196 4.552 4.350 0.010 0.000 0.293 973 T C -1.017 173.669 174.700 -0.023 0.000 0.964 973 T CA 0.022 62.087 62.100 -0.057 0.000 1.085 973 T CB 0.360 69.193 68.868 -0.058 0.000 0.921 973 T HN 0.408 nan 8.240 nan 0.000 0.502 974 W N 4.127 125.300 121.300 -0.211 0.000 2.314 974 W HA 0.505 5.171 4.660 0.010 0.000 0.310 974 W C -0.066 176.327 176.519 -0.209 0.000 1.075 974 W CA -1.946 55.260 57.345 -0.232 0.000 1.253 974 W CB 0.387 29.697 29.460 -0.251 0.000 1.238 974 W HN 0.456 nan 8.180 nan 0.000 0.440 975 R N 6.203 126.609 120.500 -0.156 0.000 3.266 975 R HA 0.176 4.522 4.340 0.010 0.000 0.224 975 R C 1.489 177.464 176.300 -0.542 0.000 1.525 975 R CA 0.049 55.978 56.100 -0.285 0.000 1.364 975 R CB -0.620 29.602 30.300 -0.131 0.000 1.276 975 R HN 0.795 nan 8.270 nan 0.000 0.660 976 I N -0.216 119.823 120.570 -0.885 0.000 2.546 976 I HA -0.098 4.078 4.170 0.010 0.000 0.255 976 I C 0.399 176.207 176.117 -0.515 0.000 1.163 976 I CA 0.921 61.541 61.300 -1.133 0.000 1.457 976 I CB 0.235 37.413 38.000 -1.371 0.000 1.092 976 I HN 0.484 nan 8.210 nan 0.000 0.434 977 S N -1.051 114.446 115.700 -0.338 0.000 2.757 977 S HA 0.333 4.809 4.470 0.010 0.000 0.285 977 S C -1.287 173.234 174.600 -0.132 0.000 1.196 977 S CA -0.905 57.185 58.200 -0.182 0.000 0.856 977 S CB 0.985 64.091 63.200 -0.157 0.000 1.212 977 S HN 0.051 nan 8.310 nan 0.000 0.516 978 K N 1.864 122.212 120.400 -0.087 0.000 2.349 978 K HA 0.236 4.562 4.320 0.010 0.000 0.288 978 K C -0.802 175.755 176.600 -0.072 0.000 1.058 978 K CA 0.115 56.362 56.287 -0.066 0.000 0.953 978 K CB 0.067 32.541 32.500 -0.044 0.000 0.997 978 K HN 0.541 nan 8.250 nan 0.000 0.477 979 D N 1.938 122.295 120.400 -0.071 0.000 2.837 979 D HA -0.176 4.470 4.640 0.010 0.000 0.230 979 D C -0.634 175.616 176.300 -0.083 0.000 1.152 979 D CA 1.322 55.282 54.000 -0.066 0.000 0.736 979 D CB -0.396 40.374 40.800 -0.049 0.000 1.084 979 D HN 0.448 nan 8.370 nan 0.000 0.429 980 K N 0.407 120.736 120.400 -0.118 0.000 2.578 980 K HA 0.405 4.731 4.320 0.010 0.000 0.250 980 K C -0.089 176.390 176.600 -0.202 0.000 0.955 980 K CA -0.351 55.847 56.287 -0.147 0.000 0.825 980 K CB 2.068 34.471 32.500 -0.162 0.000 1.151 980 K HN 0.125 nan 8.250 nan 0.000 0.432 981 T N 0.169 114.624 114.554 -0.165 0.000 2.916 981 T HA 0.719 5.075 4.350 0.010 0.000 0.292 981 T C -0.492 174.128 174.700 -0.134 0.000 1.055 981 T CA -0.913 61.086 62.100 -0.167 0.000 1.009 981 T CB 1.951 70.756 68.868 -0.105 0.000 1.118 981 T HN 0.419 nan 8.240 nan 0.000 0.497 982 L N 1.272 122.435 121.223 -0.100 0.000 2.470 982 L HA 0.460 4.806 4.340 0.010 0.000 0.268 982 L C -1.549 175.338 176.870 0.028 0.000 0.964 982 L CA -0.816 54.008 54.840 -0.027 0.000 0.839 982 L CB 2.066 44.112 42.059 -0.022 0.000 1.276 982 L HN 0.678 nan 8.230 nan 0.000 0.403 983 D N 4.861 125.271 120.400 0.016 0.000 2.308 983 D HA 0.557 5.203 4.640 0.010 0.000 0.251 983 D C -0.425 175.887 176.300 0.020 0.000 1.127 983 D CA 0.328 54.336 54.000 0.013 0.000 0.876 983 D CB 1.502 42.307 40.800 0.009 0.000 1.176 983 D HN 0.277 nan 8.370 nan 0.000 0.446 984 L N 1.234 122.455 121.223 -0.003 0.000 2.257 984 L HA 0.455 4.801 4.340 0.010 0.000 0.257 984 L C -0.238 176.640 176.870 0.014 0.000 1.033 984 L CA -0.976 53.853 54.840 -0.018 0.000 0.835 984 L CB 2.326 44.321 42.059 -0.107 0.000 1.398 984 L HN 0.377 nan 8.230 nan 0.000 0.429 985 H N 0.933 119.947 119.070 -0.094 0.000 2.823 985 H HA 0.486 5.048 4.556 0.010 0.000 0.332 985 H C -1.860 173.413 175.328 -0.092 0.000 0.980 985 H CA -0.354 55.647 56.048 -0.079 0.000 1.286 985 H CB 2.071 31.776 29.762 -0.095 0.000 1.541 985 H HN 0.355 nan 8.280 nan 0.000 0.521 986 V N 6.664 126.365 119.914 -0.355 0.000 2.630 986 V HA 0.512 4.638 4.120 0.010 0.000 0.305 986 V C -1.072 174.973 176.094 -0.082 0.000 1.046 986 V CA -0.603 61.575 62.300 -0.204 0.000 0.934 986 V CB 1.675 33.331 31.823 -0.279 0.000 1.003 986 V HN 0.680 nan 8.190 nan 0.000 0.451 987 L N 6.245 127.471 121.223 0.005 0.000 2.341 987 L HA 0.549 4.895 4.340 0.010 0.000 0.278 987 L C -0.567 176.370 176.870 0.111 0.000 1.005 987 L CA -0.530 54.356 54.840 0.077 0.000 0.818 987 L CB 1.826 43.926 42.059 0.068 0.000 1.259 987 L HN 0.534 nan 8.230 nan 0.000 0.418 988 L N 4.872 126.186 121.223 0.152 0.000 2.262 988 L HA 0.519 4.865 4.340 0.010 0.000 0.288 988 L C -0.613 176.290 176.870 0.055 0.000 1.035 988 L CA -0.313 54.603 54.840 0.126 0.000 0.820 988 L CB 0.909 43.062 42.059 0.157 0.000 1.204 988 L HN 0.566 nan 8.230 nan 0.000 0.424 989 L N 2.914 124.154 121.223 0.028 0.000 2.347 989 L HA 0.395 4.741 4.340 0.010 0.000 0.268 989 L C 1.240 178.116 176.870 0.010 0.000 1.019 989 L CA -0.675 54.175 54.840 0.016 0.000 0.806 989 L CB 0.862 42.925 42.059 0.008 0.000 1.339 989 L HN 0.482 nan 8.230 nan 0.000 0.463 990 E N 0.466 120.671 120.200 0.009 0.000 2.085 990 E HA -0.231 4.125 4.350 0.010 0.000 0.194 990 E C 0.491 177.097 176.600 0.010 0.000 0.994 990 E CA 1.829 58.234 56.400 0.007 0.000 0.801 990 E CB 0.112 29.817 29.700 0.008 0.000 0.743 990 E HN 0.732 nan 8.360 nan 0.000 0.453 991 D N -1.433 118.975 120.400 0.013 0.000 2.469 991 D HA 0.097 4.743 4.640 0.010 0.000 0.213 991 D C 0.249 176.554 176.300 0.008 0.000 1.135 991 D CA 0.023 54.035 54.000 0.020 0.000 0.834 991 D CB 0.310 41.133 40.800 0.038 0.000 1.009 991 D HN 0.062 nan 8.370 nan 0.000 0.507 992 L N -0.137 121.075 121.223 -0.019 0.000 2.465 992 L HA 0.489 4.835 4.340 0.010 0.000 0.257 992 L C -1.626 175.198 176.870 -0.076 0.000 0.988 992 L CA -1.285 53.512 54.840 -0.073 0.000 0.827 992 L CB 2.775 44.748 42.059 -0.143 0.000 1.397 992 L HN -0.154 nan 8.230 nan 0.000 0.410 993 L N 2.413 123.563 121.223 -0.121 0.000 2.316 993 L HA 0.662 5.008 4.340 0.010 0.000 0.280 993 L C -0.855 175.894 176.870 -0.202 0.000 1.006 993 L CA -0.396 54.373 54.840 -0.118 0.000 0.836 993 L CB 1.739 43.728 42.059 -0.117 0.000 1.221 993 L HN 0.378 nan 8.230 nan 0.000 0.418 994 V N 6.771 126.584 119.914 -0.168 0.000 2.398 994 V HA 0.579 4.705 4.120 0.010 0.000 0.286 994 V C -0.764 175.223 176.094 -0.179 0.000 1.026 994 V CA -0.480 61.701 62.300 -0.197 0.000 0.868 994 V CB 1.578 33.299 31.823 -0.170 0.000 0.982 994 V HN 0.681 nan 8.190 nan 0.000 0.443 995 L N 7.385 128.478 121.223 -0.218 0.000 2.272 995 L HA 0.568 4.914 4.340 0.010 0.000 0.289 995 L C -0.496 176.298 176.870 -0.126 0.000 1.032 995 L CA -0.287 54.410 54.840 -0.237 0.000 0.810 995 L CB 1.437 43.254 42.059 -0.402 0.000 1.205 995 L HN 0.497 nan 8.230 nan 0.000 0.422 996 L N 3.877 125.051 121.223 -0.081 0.000 2.356 996 L HA 0.476 4.822 4.340 0.010 0.000 0.277 996 L C -0.324 176.549 176.870 0.005 0.000 0.996 996 L CA -0.329 54.496 54.840 -0.025 0.000 0.822 996 L CB 2.175 44.215 42.059 -0.031 0.000 1.256 996 L HN 0.618 nan 8.230 nan 0.000 0.413 997 Q N 3.471 123.297 119.800 0.044 0.000 2.235 997 Q HA 0.429 4.775 4.340 0.010 0.000 0.256 997 Q C -1.208 174.808 176.000 0.026 0.000 0.951 997 Q CA -0.808 55.030 55.803 0.060 0.000 0.890 997 Q CB 1.803 30.626 28.738 0.142 0.000 1.279 997 Q HN 0.446 nan 8.270 nan 0.000 0.444 998 K N 2.788 123.197 120.400 0.015 0.000 2.206 998 K HA 0.208 4.534 4.320 0.010 0.000 0.264 998 K C 0.049 176.652 176.600 0.005 0.000 0.967 998 K CA -0.409 55.873 56.287 -0.008 0.000 0.844 998 K CB 1.830 34.311 32.500 -0.032 0.000 1.099 998 K HN 0.676 nan 8.250 nan 0.000 0.441 999 Q N 1.215 121.016 119.800 0.002 0.000 2.080 999 Q HA -0.033 4.313 4.340 0.010 0.000 0.195 999 Q C 0.439 176.438 176.000 -0.001 0.000 0.989 999 Q CA 1.073 56.879 55.803 0.006 0.000 0.838 999 Q CB 0.457 29.200 28.738 0.007 0.000 0.915 999 Q HN 0.600 nan 8.270 nan 0.000 0.482 1000 D N -0.811 119.586 120.400 -0.005 0.000 3.136 1000 D HA -0.006 4.640 4.640 0.010 0.000 0.254 1000 D C 0.886 177.178 176.300 -0.014 0.000 1.563 1000 D CA 0.298 54.294 54.000 -0.007 0.000 1.225 1000 D CB 0.194 40.993 40.800 -0.003 0.000 1.079 1000 D HN -0.027 nan 8.370 nan 0.000 0.314 1001 E N 0.411 120.603 120.200 -0.012 0.000 2.562 1001 E HA 0.147 4.502 4.350 0.010 0.000 0.214 1001 E C -0.473 176.116 176.600 -0.018 0.000 0.979 1001 E CA 0.089 56.481 56.400 -0.014 0.000 1.002 1001 E CB 0.481 30.178 29.700 -0.005 0.000 1.048 1001 E HN 0.020 nan 8.360 nan 0.000 0.488 1002 K N 0.336 120.726 120.400 -0.017 0.000 2.118 1002 K HA 0.399 4.725 4.320 0.010 0.000 0.267 1002 K C -0.437 176.143 176.600 -0.035 0.000 0.991 1002 K CA -0.525 55.752 56.287 -0.017 0.000 0.916 1002 K CB 1.363 33.860 32.500 -0.005 0.000 1.041 1002 K HN 0.013 nan 8.250 nan 0.000 0.455 1003 L N 4.706 125.905 121.223 -0.041 0.000 2.283 1003 L HA 0.328 4.674 4.340 0.010 0.000 0.281 1003 L C -0.411 176.447 176.870 -0.021 0.000 1.033 1003 L CA -0.553 54.253 54.840 -0.057 0.000 0.848 1003 L CB 0.314 42.306 42.059 -0.112 0.000 1.226 1003 L HN 0.385 nan 8.230 nan 0.000 0.429 1004 L N 4.544 125.767 121.223 0.000 0.000 2.349 1004 L HA 0.367 4.712 4.340 0.010 0.000 0.275 1004 L C -0.216 176.677 176.870 0.037 0.000 1.115 1004 L CA -0.300 54.554 54.840 0.023 0.000 0.820 1004 L CB 1.176 43.259 42.059 0.040 0.000 1.135 1004 L HN 0.494 nan 8.230 nan 0.000 0.445 1005 L N 4.918 126.162 121.223 0.034 0.000 2.295 1005 L HA 0.447 4.793 4.340 0.010 0.000 0.281 1005 L C -0.136 176.753 176.870 0.031 0.000 1.018 1005 L CA -0.288 54.580 54.840 0.047 0.000 0.841 1005 L CB 1.092 43.176 42.059 0.042 0.000 1.218 1005 L HN 0.639 nan 8.230 nan 0.000 0.424 1006 K N 1.222 121.631 120.400 0.015 0.000 2.378 1006 K HA 0.478 4.804 4.320 0.010 0.000 0.244 1006 K C -0.122 176.392 176.600 -0.144 0.000 1.039 1006 K CA -0.870 55.322 56.287 -0.158 0.000 0.863 1006 K CB 2.189 34.430 32.500 -0.432 0.000 1.326 1006 K HN 0.489 nan 8.250 nan 0.000 0.460 1007 C N -0.042 119.164 119.300 -0.158 0.000 2.520 1007 C HA 0.154 4.620 4.460 0.010 0.000 0.291 1007 C C -0.200 174.952 174.990 0.269 0.000 1.364 1007 C CA 0.039 59.114 59.018 0.094 0.000 1.781 1007 C CB -0.556 27.247 27.740 0.104 0.000 2.171 1007 C HN 0.766 nan 8.230 nan 0.000 0.516 1008 H N 0.734 119.947 119.070 0.239 0.000 4.244 1008 H HA -0.100 4.462 4.556 0.010 0.000 0.306 1008 H C -0.020 175.481 175.328 0.288 0.000 0.739 1008 H CA 0.626 56.828 56.048 0.257 0.000 0.869 1008 H CB -1.234 28.754 29.762 0.377 0.000 1.228 1008 H HN 0.565 nan 8.280 nan 0.000 0.328 1009 S N 2.917 118.773 115.700 0.260 0.000 2.707 1009 S HA 0.596 5.072 4.470 0.010 0.000 0.276 1009 S C 0.555 175.265 174.600 0.184 0.000 1.179 1009 S CA -1.072 57.242 58.200 0.190 0.000 0.992 1009 S CB 2.500 65.756 63.200 0.093 0.000 1.030 1009 S HN 0.493 nan 8.310 nan 0.000 0.554 1021 T N -0.677 113.833 114.554 -0.074 0.000 2.930 1021 T HA 0.767 5.123 4.350 0.010 0.000 0.290 1021 T C -0.594 174.070 174.700 -0.060 0.000 1.052 1021 T CA -0.544 61.564 62.100 0.014 0.000 1.017 1021 T CB 0.828 69.756 68.868 0.101 0.000 1.137 1021 T HN 0.271 nan 8.240 nan 0.000 0.511 1022 F N 1.208 121.283 119.950 0.208 0.000 2.397 1022 F HA 0.581 5.114 4.527 0.010 0.000 0.331 1022 F C 1.205 177.199 175.800 0.323 0.000 1.090 1022 F CA -0.586 57.587 58.000 0.289 0.000 1.065 1022 F CB 1.752 41.028 39.000 0.461 0.000 1.184 1022 F HN 0.691 nan 8.300 nan 0.000 0.499 1023 S N 4.029 120.029 115.700 0.501 0.000 2.499 1023 S HA 0.317 4.793 4.470 0.010 0.000 0.279 1023 S C -1.512 173.255 174.600 0.279 0.000 1.219 1023 S CA -1.525 56.879 58.200 0.339 0.000 1.062 1023 S CB 1.038 64.396 63.200 0.263 0.000 0.978 1023 S HN 0.418 nan 8.310 nan 0.000 0.489 1024 P HA 0.061 nan 4.420 nan 0.000 0.229 1024 P C -0.146 177.079 177.300 -0.125 0.000 1.160 1024 P CA 0.429 63.554 63.100 0.042 0.000 0.777 1024 P CB 0.065 31.820 31.700 0.091 0.000 0.814 1025 V N 1.680 121.515 119.914 -0.131 0.000 2.409 1025 V HA 0.294 4.420 4.120 0.010 0.000 0.291 1025 V C 0.131 176.082 176.094 -0.239 0.000 1.020 1025 V CA -0.672 61.420 62.300 -0.348 0.000 0.848 1025 V CB 1.920 33.246 31.823 -0.828 0.000 0.990 1025 V HN -0.112 nan 8.190 nan 0.000 0.430 1026 L N 4.680 125.753 121.223 -0.249 0.000 2.329 1026 L HA 0.586 4.932 4.340 0.010 0.000 0.279 1026 L C 0.092 176.913 176.870 -0.081 0.000 1.014 1026 L CA -0.790 53.972 54.840 -0.129 0.000 0.814 1026 L CB 1.857 43.796 42.059 -0.200 0.000 1.257 1026 L HN 0.483 nan 8.230 nan 0.000 0.424 1027 K N 2.874 123.291 120.400 0.027 0.000 2.297 1027 K HA 0.256 4.582 4.320 0.010 0.000 0.286 1027 K C 0.794 177.413 176.600 0.031 0.000 1.053 1027 K CA -0.310 56.011 56.287 0.057 0.000 0.940 1027 K CB 1.504 34.077 32.500 0.121 0.000 1.019 1027 K HN 0.579 nan 8.250 nan 0.000 0.475 1028 L N 2.384 123.619 121.223 0.020 0.000 2.362 1028 L HA -0.175 4.171 4.340 0.010 0.000 0.219 1028 L C 1.501 178.388 176.870 0.029 0.000 1.134 1028 L CA 0.741 55.592 54.840 0.018 0.000 0.807 1028 L CB -0.415 41.652 42.059 0.013 0.000 0.927 1028 L HN 0.658 nan 8.230 nan 0.000 0.447 1029 N N 0.399 119.121 118.700 0.037 0.000 2.370 1029 N HA 0.022 4.768 4.740 0.010 0.000 0.198 1029 N C 0.458 175.993 175.510 0.040 0.000 1.156 1029 N CA 0.733 53.805 53.050 0.036 0.000 0.839 1029 N CB 0.376 38.884 38.487 0.036 0.000 0.989 1029 N HN 0.135 nan 8.380 nan 0.000 0.468 1030 A N -0.517 122.331 122.820 0.046 0.000 2.758 1030 A HA 0.460 4.786 4.320 0.010 0.000 0.223 1030 A C -0.434 177.186 177.584 0.060 0.000 0.877 1030 A CA -0.322 51.746 52.037 0.052 0.000 1.152 1030 A CB -0.237 18.799 19.000 0.059 0.000 1.239 1030 A HN 0.186 nan 8.150 nan 0.000 0.470 1031 V N -2.774 117.173 119.914 0.055 0.000 3.102 1031 V HA 0.839 4.965 4.120 0.010 0.000 0.312 1031 V C -0.719 175.416 176.094 0.068 0.000 1.135 1031 V CA -1.119 61.222 62.300 0.068 0.000 1.022 1031 V CB 1.932 33.790 31.823 0.058 0.000 1.056 1031 V HN 0.219 nan 8.190 nan 0.000 0.436 1032 L N 2.409 123.685 121.223 0.089 0.000 2.354 1032 L HA 0.649 4.995 4.340 0.010 0.000 0.269 1032 L C -1.075 175.865 176.870 0.118 0.000 1.005 1032 L CA -0.744 54.149 54.840 0.088 0.000 0.819 1032 L CB 2.176 44.286 42.059 0.084 0.000 1.311 1032 L HN 0.495 nan 8.230 nan 0.000 0.423 1033 I N 3.027 123.658 120.570 0.103 0.000 2.389 1033 I HA 0.551 4.727 4.170 0.010 0.000 0.288 1033 I C -0.343 175.854 176.117 0.134 0.000 0.999 1033 I CA -0.575 60.797 61.300 0.121 0.000 1.129 1033 I CB 1.403 39.433 38.000 0.051 0.000 1.288 1033 I HN 0.564 nan 8.210 nan 0.000 0.444 1034 R N 3.171 123.799 120.500 0.213 0.000 2.698 1034 R HA 0.465 4.811 4.340 0.010 0.000 0.275 1034 R C -0.858 175.583 176.300 0.235 0.000 1.001 1034 R CA -0.860 55.372 56.100 0.220 0.000 0.896 1034 R CB 2.315 32.789 30.300 0.291 0.000 1.218 1034 R HN 0.498 nan 8.270 nan 0.000 0.462 1035 S N 0.742 116.536 115.700 0.156 0.000 2.545 1035 S HA 0.259 4.735 4.470 0.010 0.000 0.275 1035 S C 0.239 174.867 174.600 0.047 0.000 1.299 1035 S CA -0.678 57.578 58.200 0.092 0.000 1.048 1035 S CB 1.158 64.396 63.200 0.063 0.000 0.938 1035 S HN 0.252 nan 8.310 nan 0.000 0.496 1036 V N 3.527 123.354 119.914 -0.144 0.000 2.470 1036 V HA 0.191 4.317 4.120 0.010 0.000 0.276 1036 V C 1.210 177.281 176.094 -0.038 0.000 1.040 1036 V CA -0.054 62.119 62.300 -0.211 0.000 1.008 1036 V CB 0.341 31.887 31.823 -0.462 0.000 0.990 1036 V HN 1.091 nan 8.190 nan 0.000 0.477 1037 A N 4.104 126.945 122.820 0.036 0.000 1.975 1037 A HA -0.049 4.277 4.320 0.010 0.000 0.215 1037 A C 2.154 179.751 177.584 0.022 0.000 1.170 1037 A CA 1.417 53.476 52.037 0.038 0.000 0.656 1037 A CB -0.433 18.602 19.000 0.059 0.000 0.821 1037 A HN 0.882 nan 8.150 nan 0.000 0.449 1038 T N -3.006 111.561 114.554 0.021 0.000 3.085 1038 T HA 0.046 4.402 4.350 0.010 0.000 0.263 1038 T C 0.197 174.891 174.700 -0.009 0.000 1.127 1038 T CA 0.867 62.974 62.100 0.011 0.000 1.103 1038 T CB -0.002 68.877 68.868 0.020 0.000 0.921 1038 T HN 0.262 nan 8.240 nan 0.000 0.510 1039 D N 0.442 120.825 120.400 -0.030 0.000 2.476 1039 D HA 0.275 4.921 4.640 0.010 0.000 0.251 1039 D C 0.171 176.449 176.300 -0.037 0.000 1.291 1039 D CA -0.457 53.517 54.000 -0.043 0.000 0.939 1039 D CB 1.620 42.372 40.800 -0.081 0.000 1.221 1039 D HN 0.055 nan 8.370 nan 0.000 0.567 1040 K N 1.680 122.073 120.400 -0.012 0.000 2.525 1040 K HA 0.087 4.413 4.320 0.010 0.000 0.192 1040 K C 1.624 178.236 176.600 0.020 0.000 1.029 1040 K CA 0.175 56.466 56.287 0.006 0.000 1.029 1040 K CB 0.789 33.296 32.500 0.012 0.000 0.814 1040 K HN 0.194 nan 8.250 nan 0.000 0.503 1041 R N 0.243 120.743 120.500 0.000 0.000 2.140 1041 R HA 0.123 4.469 4.340 0.010 0.000 0.213 1041 R C 0.802 177.095 176.300 -0.012 0.000 1.059 1041 R CA 0.289 56.393 56.100 0.007 0.000 1.000 1041 R CB 0.171 30.459 30.300 -0.019 0.000 0.910 1041 R HN 0.007 nan 8.270 nan 0.000 0.455 1042 A N 1.640 124.410 122.820 -0.084 0.000 2.293 1042 A HA 0.582 4.908 4.320 0.010 0.000 0.302 1042 A C -0.409 177.071 177.584 -0.174 0.000 1.119 1042 A CA -0.475 51.425 52.037 -0.227 0.000 0.823 1042 A CB 0.356 19.186 19.000 -0.283 0.000 1.097 1042 A HN 0.205 nan 8.150 nan 0.000 0.491 1043 F N -1.155 118.641 119.950 -0.256 0.000 2.613 1043 F HA 0.821 5.354 4.527 0.010 0.000 0.310 1043 F C -1.441 174.209 175.800 -0.249 0.000 1.085 1043 F CA -1.777 56.066 58.000 -0.263 0.000 0.945 1043 F CB 0.945 39.884 39.000 -0.101 0.000 1.298 1043 F HN 0.322 nan 8.300 nan 0.000 0.455 1044 F N 2.440 122.541 119.950 0.252 0.000 2.404 1044 F HA 0.646 5.179 4.527 0.010 0.000 0.339 1044 F C -0.052 175.904 175.800 0.259 0.000 1.105 1044 F CA -1.205 56.907 58.000 0.186 0.000 1.087 1044 F CB 1.482 40.567 39.000 0.142 0.000 1.143 1044 F HN 0.328 nan 8.300 nan 0.000 0.491 1045 I N 4.580 125.417 120.570 0.446 0.000 2.389 1045 I HA 0.365 4.541 4.170 0.010 0.000 0.288 1045 I C -0.684 175.644 176.117 0.351 0.000 0.999 1045 I CA -0.392 61.105 61.300 0.329 0.000 1.129 1045 I CB 1.353 39.479 38.000 0.209 0.000 1.288 1045 I HN 0.361 nan 8.210 nan 0.000 0.444 1046 I N 5.945 126.666 120.570 0.252 0.000 2.330 1046 I HA 0.240 4.416 4.170 0.010 0.000 0.289 1046 I C -0.005 176.228 176.117 0.194 0.000 1.001 1046 I CA -0.521 60.908 61.300 0.214 0.000 1.193 1046 I CB 1.424 39.495 38.000 0.119 0.000 1.345 1046 I HN 0.574 nan 8.210 nan 0.000 0.461 1047 C N 5.739 125.192 119.300 0.255 0.000 2.394 1047 C HA 0.353 4.819 4.460 0.010 0.000 0.362 1047 C C 1.594 176.665 174.990 0.136 0.000 1.268 1047 C CA -0.081 59.061 59.018 0.207 0.000 1.828 1047 C CB -0.469 27.462 27.740 0.318 0.000 2.442 1047 C HN 0.937 nan 8.230 nan 0.000 0.549 1048 T N 2.017 116.630 114.554 0.099 0.000 3.174 1048 T HA 0.219 4.575 4.350 0.010 0.000 0.269 1048 T C 0.445 175.182 174.700 0.061 0.000 1.017 1048 T CA -0.180 61.962 62.100 0.069 0.000 0.899 1048 T CB -0.229 68.672 68.868 0.056 0.000 1.077 1048 T HN 0.597 nan 8.240 nan 0.000 0.552 1049 S N 2.118 117.862 115.700 0.074 0.000 2.549 1049 S HA 0.289 4.765 4.470 0.010 0.000 0.283 1049 S C 0.413 175.042 174.600 0.049 0.000 1.320 1049 S CA -0.445 57.794 58.200 0.066 0.000 1.058 1049 S CB 0.950 64.201 63.200 0.085 0.000 0.882 1049 S HN 0.534 nan 8.310 nan 0.000 0.498 1050 K N 0.931 121.354 120.400 0.037 0.000 2.273 1050 K HA 0.351 4.677 4.320 0.010 0.000 0.240 1050 K C 0.333 176.946 176.600 0.022 0.000 1.056 1050 K CA -0.454 55.848 56.287 0.025 0.000 0.910 1050 K CB 0.091 32.602 32.500 0.019 0.000 1.196 1050 K HN 0.379 nan 8.250 nan 0.000 0.509 1051 L N -1.978 119.253 121.223 0.013 0.000 4.808 1051 L HA -0.210 4.136 4.340 0.010 0.000 0.396 1051 L C 0.230 177.105 176.870 0.009 0.000 0.811 1051 L CA 1.963 56.809 54.840 0.009 0.000 2.140 1051 L CB -2.002 40.063 42.059 0.009 0.000 1.363 1051 L HN 0.799 nan 8.230 nan 0.000 0.611 1052 G N -2.556 106.252 108.800 0.013 0.000 2.672 1052 G HA2 0.719 4.685 3.960 0.010 0.000 0.292 1052 G HA3 0.719 4.685 3.960 0.010 0.000 0.292 1052 G C -2.928 171.971 174.900 -0.001 0.000 1.375 1052 G CA -0.992 44.112 45.100 0.007 0.000 0.890 1052 G HN -0.142 nan 8.290 nan 0.000 0.476 1053 P HA 0.242 nan 4.420 nan 0.000 0.268 1053 P C -2.139 175.144 177.300 -0.028 0.000 1.204 1053 P CA -0.759 62.321 63.100 -0.033 0.000 0.768 1053 P CB 0.454 32.116 31.700 -0.063 0.000 0.842 1054 P HA 0.192 nan 4.420 nan 0.000 0.272 1054 P C -0.785 176.506 177.300 -0.015 0.000 1.230 1054 P CA -0.017 63.090 63.100 0.011 0.000 0.788 1054 P CB 0.707 32.414 31.700 0.013 0.000 0.949 1055 Q N 0.139 119.962 119.800 0.038 0.000 2.418 1055 Q HA 0.513 4.859 4.340 0.010 0.000 0.282 1055 Q C -1.202 174.857 176.000 0.099 0.000 1.044 1055 Q CA -0.535 55.267 55.803 -0.001 0.000 0.813 1055 Q CB 1.723 30.382 28.738 -0.133 0.000 1.428 1055 Q HN 0.288 nan 8.270 nan 0.000 0.402 1056 I N 3.596 124.209 120.570 0.072 0.000 2.307 1056 I HA 0.230 4.406 4.170 0.010 0.000 0.289 1056 I C -0.917 175.311 176.117 0.184 0.000 1.021 1056 I CA -0.360 61.012 61.300 0.121 0.000 1.224 1056 I CB 0.196 38.187 38.000 -0.015 0.000 1.376 1056 I HN 0.649 nan 8.210 nan 0.000 0.470 1057 Y N 4.570 125.068 120.300 0.330 0.000 2.425 1057 Y HA 0.236 4.792 4.550 0.010 0.000 0.347 1057 Y C 0.859 176.942 175.900 0.305 0.000 0.976 1057 Y CA -0.410 57.886 58.100 0.327 0.000 1.190 1057 Y CB 0.740 39.248 38.460 0.081 0.000 1.136 1057 Y HN 0.477 nan 8.280 nan 0.000 0.517 1058 E N 5.169 125.627 120.200 0.430 0.000 2.046 1058 E HA 0.402 4.758 4.350 0.010 0.000 0.279 1058 E C -1.498 175.124 176.600 0.036 0.000 0.989 1058 E CA -0.359 56.175 56.400 0.222 0.000 0.798 1058 E CB 0.474 30.305 29.700 0.219 0.000 1.086 1058 E HN 0.664 nan 8.360 nan 0.000 0.399 1059 L N 4.818 125.847 121.223 -0.323 0.000 2.313 1059 L HA 0.451 4.797 4.340 0.010 0.000 0.283 1059 L C -0.726 175.719 176.870 -0.708 0.000 1.013 1059 L CA -1.083 53.436 54.840 -0.535 0.000 0.816 1059 L CB 1.882 43.455 42.059 -0.810 0.000 1.236 1059 L HN 0.344 nan 8.230 nan 0.000 0.419 1060 V N 2.576 122.241 119.914 -0.414 0.000 2.435 1060 V HA 0.655 4.781 4.120 0.010 0.000 0.290 1060 V C 0.443 176.400 176.094 -0.228 0.000 1.030 1060 V CA -0.526 61.598 62.300 -0.294 0.000 0.881 1060 V CB 1.457 33.179 31.823 -0.168 0.000 0.983 1060 V HN 0.878 nan 8.190 nan 0.000 0.445 1061 A N 3.589 126.338 122.820 -0.119 0.000 2.248 1061 A HA 0.779 5.105 4.320 0.010 0.000 0.316 1061 A C 0.736 178.339 177.584 0.031 0.000 1.101 1061 A CA -0.533 51.506 52.037 0.003 0.000 0.875 1061 A CB 0.669 19.769 19.000 0.166 0.000 1.207 1061 A HN 0.748 nan 8.150 nan 0.000 0.504 1062 L N 0.045 121.316 121.223 0.079 0.000 2.044 1062 L HA 0.057 4.403 4.340 0.010 0.000 0.205 1062 L C 1.521 178.424 176.870 0.055 0.000 1.075 1062 L CA 2.102 56.979 54.840 0.062 0.000 0.747 1062 L CB -0.611 41.498 42.059 0.083 0.000 0.903 1062 L HN 0.926 nan 8.230 nan 0.000 0.435 1063 T N -5.799 108.801 114.554 0.076 0.000 2.864 1063 T HA 0.302 4.658 4.350 0.010 0.000 0.289 1063 T C 0.959 175.700 174.700 0.068 0.000 1.082 1063 T CA -0.112 62.024 62.100 0.059 0.000 1.009 1063 T CB 1.328 70.228 68.868 0.054 0.000 1.234 1063 T HN 0.041 nan 8.240 nan 0.000 0.526 1064 S N 0.314 116.043 115.700 0.050 0.000 2.399 1064 S HA -0.142 4.334 4.470 0.010 0.000 0.231 1064 S C 2.163 176.796 174.600 0.056 0.000 1.022 1064 S CA 1.580 59.809 58.200 0.050 0.000 0.983 1064 S CB -0.997 62.222 63.200 0.032 0.000 0.803 1064 S HN 0.791 nan 8.310 nan 0.000 0.480 1065 S N 1.310 117.040 115.700 0.049 0.000 2.428 1065 S HA -0.107 4.369 4.470 0.010 0.000 0.230 1065 S C 1.642 176.276 174.600 0.057 0.000 1.014 1065 S CA 1.297 59.520 58.200 0.039 0.000 0.957 1065 S CB -0.733 62.484 63.200 0.028 0.000 0.784 1065 S HN 0.641 nan 8.310 nan 0.000 0.499 1066 D N 1.220 121.681 120.400 0.101 0.000 2.123 1066 D HA -0.048 4.598 4.640 0.010 0.000 0.200 1066 D C 2.057 178.522 176.300 0.274 0.000 0.976 1066 D CA 0.941 55.046 54.000 0.176 0.000 0.831 1066 D CB -0.254 40.675 40.800 0.215 0.000 0.974 1066 D HN 0.224 nan 8.370 nan 0.000 0.469 1067 K N 0.641 121.183 120.400 0.236 0.000 2.044 1067 K HA -0.207 4.119 4.320 0.010 0.000 0.210 1067 K C 1.668 178.336 176.600 0.114 0.000 1.049 1067 K CA 1.615 58.055 56.287 0.254 0.000 0.927 1067 K CB -0.454 32.166 32.500 0.201 0.000 0.713 1067 K HN 0.276 nan 8.250 nan 0.000 0.443 1068 N N -0.576 118.156 118.700 0.054 0.000 2.166 1068 N HA -0.107 4.639 4.740 0.010 0.000 0.186 1068 N C 1.600 177.071 175.510 -0.064 0.000 1.019 1068 N CA 1.844 54.886 53.050 -0.013 0.000 0.856 1068 N CB -0.109 38.371 38.487 -0.011 0.000 0.993 1068 N HN 0.272 nan 8.380 nan 0.000 0.426 1069 T N -0.368 114.145 114.554 -0.068 0.000 2.777 1069 T HA -0.128 4.227 4.350 0.010 0.000 0.266 1069 T C 1.310 175.809 174.700 -0.334 0.000 1.040 1069 T CA 0.950 62.925 62.100 -0.208 0.000 1.141 1069 T CB -0.494 68.230 68.868 -0.241 0.000 0.868 1069 T HN 0.358 nan 8.240 nan 0.000 0.444 1070 W N 1.232 122.364 121.300 -0.279 0.000 2.332 1070 W HA -0.061 4.605 4.660 0.010 0.000 0.321 1070 W C 2.628 178.867 176.519 -0.467 0.000 1.219 1070 W CA 0.679 57.807 57.345 -0.362 0.000 1.277 1070 W CB -0.485 28.802 29.460 -0.288 0.000 1.161 1070 W HN 0.053 nan 8.180 nan 0.000 0.476 1071 M N 0.021 119.445 119.600 -0.295 0.000 2.089 1071 M HA -0.275 4.211 4.480 0.010 0.000 0.257 1071 M C 1.959 178.149 176.300 -0.183 0.000 1.071 1071 M CA 1.884 57.000 55.300 -0.307 0.000 1.096 1071 M CB -1.554 30.916 32.600 -0.218 0.000 1.330 1071 M HN 0.216 nan 8.290 nan 0.000 0.403 1072 E N 0.074 120.176 120.200 -0.164 0.000 2.072 1072 E HA -0.150 4.206 4.350 0.010 0.000 0.191 1072 E C 2.120 178.631 176.600 -0.148 0.000 0.985 1072 E CA 0.879 57.197 56.400 -0.137 0.000 0.801 1072 E CB 0.055 29.675 29.700 -0.133 0.000 0.750 1072 E HN 0.443 nan 8.360 nan 0.000 0.452 1073 L N 0.293 121.391 121.223 -0.209 0.000 2.156 1073 L HA -0.150 4.196 4.340 0.010 0.000 0.208 1073 L C 2.312 179.111 176.870 -0.117 0.000 1.095 1073 L CA 0.154 54.874 54.840 -0.201 0.000 0.770 1073 L CB -0.211 41.639 42.059 -0.349 0.000 0.914 1073 L HN 0.196 nan 8.230 nan 0.000 0.439 1074 L N -0.008 121.158 121.223 -0.094 0.000 1.970 1074 L HA -0.246 4.100 4.340 0.010 0.000 0.212 1074 L C 2.533 179.379 176.870 -0.041 0.000 1.071 1074 L CA 1.822 56.638 54.840 -0.040 0.000 0.751 1074 L CB -0.738 41.286 42.059 -0.060 0.000 0.889 1074 L HN 0.236 nan 8.230 nan 0.000 0.432 1075 E N -1.106 119.059 120.200 -0.058 0.000 2.118 1075 E HA -0.288 4.068 4.350 0.010 0.000 0.195 1075 E C 2.065 178.647 176.600 -0.031 0.000 0.992 1075 E CA 1.253 57.631 56.400 -0.037 0.000 0.804 1075 E CB -0.020 29.655 29.700 -0.041 0.000 0.741 1075 E HN 0.388 nan 8.360 nan 0.000 0.458 1076 E N 0.710 120.884 120.200 -0.044 0.000 2.072 1076 E HA -0.124 4.232 4.350 0.010 0.000 0.191 1076 E C 1.788 178.372 176.600 -0.027 0.000 0.985 1076 E CA 1.389 57.766 56.400 -0.038 0.000 0.801 1076 E CB -0.162 29.506 29.700 -0.054 0.000 0.750 1076 E HN 0.228 nan 8.360 nan 0.000 0.452 1077 A N -0.119 122.685 122.820 -0.026 0.000 1.929 1077 A HA -0.047 4.279 4.320 0.010 0.000 0.216 1077 A C 2.470 180.052 177.584 -0.003 0.000 1.176 1077 A CA 1.263 53.291 52.037 -0.014 0.000 0.628 1077 A CB -0.619 18.375 19.000 -0.010 0.000 0.816 1077 A HN 0.179 nan 8.150 nan 0.000 0.444 1078 V N 0.036 119.950 119.914 -0.000 0.000 2.332 1078 V HA -0.296 3.830 4.120 0.010 0.000 0.248 1078 V C 2.650 178.749 176.094 0.007 0.000 1.055 1078 V CA 2.401 64.706 62.300 0.008 0.000 1.038 1078 V CB -0.807 31.023 31.823 0.012 0.000 0.651 1078 V HN 0.528 nan 8.190 nan 0.000 0.450 1079 R N 0.251 120.751 120.500 0.001 0.000 2.091 1079 R HA -0.145 4.201 4.340 0.010 0.000 0.238 1079 R C 2.151 178.452 176.300 0.002 0.000 1.136 1079 R CA 1.869 57.969 56.100 0.001 0.000 0.959 1079 R CB -0.354 29.944 30.300 -0.004 0.000 0.856 1079 R HN 0.517 nan 8.270 nan 0.000 0.437 1080 N N -0.088 118.612 118.700 -0.001 0.000 2.396 1080 N HA -0.048 4.698 4.740 0.010 0.000 0.180 1080 N C 1.281 176.794 175.510 0.005 0.000 1.028 1080 N CA 1.149 54.200 53.050 0.000 0.000 0.893 1080 N CB -0.092 38.392 38.487 -0.004 0.000 0.967 1080 N HN 0.230 nan 8.380 nan 0.000 0.440 1081 A N -0.031 122.794 122.820 0.008 0.000 1.897 1081 A HA 0.027 4.353 4.320 0.010 0.000 0.215 1081 A C 1.389 178.982 177.584 0.015 0.000 1.181 1081 A CA 1.020 53.065 52.037 0.014 0.000 0.620 1081 A CB -0.594 18.416 19.000 0.017 0.000 0.821 1081 A HN 0.233 nan 8.150 nan 0.000 0.443 1082 T N 0.000 114.562 114.554 0.014 0.000 3.816 1082 T HA 0.000 4.356 4.350 0.010 0.000 0.228 1082 T CA 0.000 62.109 62.100 0.015 0.000 1.349 1082 T CB 0.000 68.878 68.868 0.017 0.000 0.612 1082 T HN 0.000 nan 8.240 nan 0.000 0.658