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 1rpm_1_A DATA FIRST_RESID 879 DATA SEQUENCE AIRVADLLQH ITQMKCAEGY GFKEEYESFF EGQSAPWDSA KKDENRMKNR DATA SEQUENCE YGNIIAYDHS RVRLQTIEGD TNSDYINGNY IDGYHRPNHY IATQGPMQET DATA SEQUENCE IYDFWRMVWH ENTASIIMVT NLVEVGRVKC CKYWPDDTEI YKDIKVTLIE DATA SEQUENCE TELLAEYVIR TFAVEKRGVH EIREIRQFHF TGWPDHGVPY HATGLLGFVR DATA SEQUENCE QVKSKSPPSA GPLVVHCSAG AGRTGCFIVI DIMLDMAERE GVVDIYNCVR DATA SEQUENCE ELRSRRVNMV QTEEQYVFIH DAILEACL 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 879 A HA 0.000 nan 4.320 nan 0.000 0.244 879 A C 0.000 177.554 177.584 -0.050 0.000 1.274 879 A CA 0.000 52.040 52.037 0.006 0.000 0.836 879 A CB 0.000 19.012 19.000 0.020 0.000 0.831 880 I N 1.332 121.877 120.570 -0.043 0.000 2.466 880 I HA 0.409 4.576 4.170 -0.005 0.000 0.289 880 I C 0.372 176.474 176.117 -0.025 0.000 1.026 880 I CA -0.475 60.782 61.300 -0.072 0.000 1.078 880 I CB 1.604 39.554 38.000 -0.083 0.000 1.249 880 I HN 0.819 nan 8.210 nan 0.000 0.429 881 R N 3.227 123.714 120.500 -0.023 0.000 2.537 881 R HA 0.128 4.464 4.340 -0.005 0.000 0.280 881 R C 1.462 177.761 176.300 -0.002 0.000 1.058 881 R CA -0.229 55.865 56.100 -0.010 0.000 1.057 881 R CB 0.934 31.229 30.300 -0.008 0.000 0.973 881 R HN 0.626 nan 8.270 nan 0.000 0.438 882 V N 0.338 120.249 119.914 -0.006 0.000 2.982 882 V HA -0.187 3.930 4.120 -0.005 0.000 0.265 882 V C 1.555 177.651 176.094 0.005 0.000 1.122 882 V CA 1.970 64.268 62.300 -0.004 0.000 1.143 882 V CB -0.663 31.148 31.823 -0.020 0.000 0.726 882 V HN 0.846 nan 8.190 nan 0.000 0.507 883 A N -0.150 122.673 122.820 0.004 0.000 2.132 883 A HA 0.068 4.385 4.320 -0.005 0.000 0.213 883 A C 1.665 179.260 177.584 0.018 0.000 1.154 883 A CA 0.986 53.028 52.037 0.008 0.000 0.753 883 A CB -0.233 18.769 19.000 0.003 0.000 0.826 883 A HN 0.566 nan 8.150 nan 0.000 0.469 884 D N -0.792 119.622 120.400 0.022 0.000 2.369 884 D HA 0.064 4.701 4.640 -0.005 0.000 0.211 884 D C 1.482 177.828 176.300 0.077 0.000 1.077 884 D CA -0.121 53.900 54.000 0.035 0.000 0.842 884 D CB 0.238 41.046 40.800 0.015 0.000 0.947 884 D HN 0.261 nan 8.370 nan 0.000 0.509 885 L N 1.000 122.270 121.223 0.077 0.000 2.013 885 L HA -0.172 4.165 4.340 -0.005 0.000 0.212 885 L C 1.998 178.946 176.870 0.132 0.000 1.073 885 L CA 1.404 56.320 54.840 0.126 0.000 0.753 885 L CB -0.634 41.472 42.059 0.079 0.000 0.890 885 L HN 0.067 nan 8.230 nan 0.000 0.432 886 L N -0.865 120.406 121.223 0.081 0.000 2.056 886 L HA -0.215 4.122 4.340 -0.005 0.000 0.207 886 L C 2.516 179.425 176.870 0.065 0.000 1.078 886 L CA 1.943 56.822 54.840 0.065 0.000 0.749 886 L CB -0.858 41.226 42.059 0.041 0.000 0.901 886 L HN 0.529 nan 8.230 nan 0.000 0.433 887 Q N -1.491 118.350 119.800 0.069 0.000 2.079 887 Q HA -0.295 4.042 4.340 -0.005 0.000 0.200 887 Q C 2.282 178.330 176.000 0.080 0.000 0.974 887 Q CA 1.842 57.681 55.803 0.060 0.000 0.840 887 Q CB -0.236 28.534 28.738 0.054 0.000 0.898 887 Q HN 0.726 nan 8.270 nan 0.000 0.430 888 H N 0.721 119.794 119.070 0.006 0.000 2.290 888 H HA -0.111 4.441 4.556 -0.007 0.000 0.298 888 H C 1.932 177.237 175.328 -0.038 0.000 1.087 888 H CA 2.299 58.342 56.048 -0.009 0.000 1.291 888 H CB -0.464 29.315 29.762 0.029 0.000 1.369 888 H HN 0.267 nan 8.280 nan 0.000 0.492 889 I N -0.277 120.249 120.570 -0.073 0.000 2.163 889 I HA -0.316 3.851 4.170 -0.005 0.000 0.243 889 I C 2.309 178.367 176.117 -0.098 0.000 1.085 889 I CA 1.800 63.052 61.300 -0.079 0.000 1.347 889 I CB -0.551 37.533 38.000 0.141 0.000 1.044 889 I HN 0.341 nan 8.210 nan 0.000 0.408 890 T N -0.045 114.491 114.554 -0.030 0.000 2.684 890 T HA -0.273 4.074 4.350 -0.005 0.000 0.267 890 T C 1.898 176.560 174.700 -0.064 0.000 1.036 890 T CA 1.539 63.629 62.100 -0.017 0.000 1.148 890 T CB -0.293 68.580 68.868 0.009 0.000 0.863 890 T HN 0.361 nan 8.240 nan 0.000 0.436 891 Q N -0.056 119.690 119.800 -0.090 0.000 2.084 891 Q HA -0.024 4.313 4.340 -0.005 0.000 0.202 891 Q C 2.394 178.284 176.000 -0.183 0.000 0.978 891 Q CA 1.214 56.960 55.803 -0.095 0.000 0.844 891 Q CB -0.182 28.523 28.738 -0.055 0.000 0.898 891 Q HN 0.367 nan 8.270 nan 0.000 0.426 892 M N 0.236 119.590 119.600 -0.411 0.000 2.279 892 M HA -0.159 4.318 4.480 -0.005 0.000 0.264 892 M C 1.430 177.475 176.300 -0.425 0.000 1.062 892 M CA 1.543 56.404 55.300 -0.731 0.000 1.099 892 M CB -0.479 31.006 32.600 -1.858 0.000 1.394 892 M HN 0.121 nan 8.290 nan 0.000 0.426 893 K N -0.755 119.552 120.400 -0.155 0.000 2.418 893 K HA 0.066 4.383 4.320 -0.005 0.000 0.195 893 K C 0.644 177.280 176.600 0.060 0.000 1.035 893 K CA -0.120 56.216 56.287 0.081 0.000 1.003 893 K CB 0.008 32.586 32.500 0.129 0.000 0.793 893 K HN 0.264 nan 8.250 nan 0.000 0.494 894 C N 1.697 121.006 119.300 0.015 0.000 2.665 894 C HA 0.160 4.617 4.460 -0.005 0.000 0.416 894 C C 1.238 176.265 174.990 0.063 0.000 1.305 894 C CA 0.082 59.117 59.018 0.028 0.000 1.903 894 C CB -0.324 27.417 27.740 0.002 0.000 2.704 894 C HN 0.668 nan 8.230 nan 0.000 0.629 895 A N 2.475 125.324 122.820 0.048 0.000 2.739 895 A HA -0.159 4.158 4.320 -0.005 0.000 0.296 895 A C 0.580 178.227 177.584 0.104 0.000 1.488 895 A CA 1.143 53.215 52.037 0.058 0.000 0.746 895 A CB -1.955 17.062 19.000 0.029 0.000 1.047 895 A HN 1.208 nan 8.150 nan 0.000 0.477 896 E N -2.855 117.398 120.200 0.088 0.000 2.637 896 E HA -0.112 4.235 4.350 -0.005 0.000 0.265 896 E C 1.050 177.727 176.600 0.128 0.000 1.073 896 E CA 1.358 57.815 56.400 0.096 0.000 0.778 896 E CB -1.975 27.776 29.700 0.086 0.000 1.362 896 E HN 2.600 nan 8.360 nan 0.000 0.413 897 G N -0.565 108.322 108.800 0.145 0.000 2.256 897 G HA2 -0.404 3.553 3.960 -0.005 0.000 0.272 897 G HA3 -0.404 3.553 3.960 -0.005 0.000 0.272 897 G C 0.168 175.180 174.900 0.186 0.000 1.076 897 G CA 0.487 45.701 45.100 0.190 0.000 0.882 897 G HN 0.457 nan 8.290 nan 0.000 0.497 898 Y N 0.345 120.672 120.300 0.044 0.000 2.165 898 Y HA -0.008 4.538 4.550 -0.006 0.000 0.286 898 Y C 2.579 178.493 175.900 0.024 0.000 1.155 898 Y CA 2.918 61.039 58.100 0.035 0.000 1.164 898 Y CB -0.366 38.101 38.460 0.010 0.000 0.978 898 Y HN 0.296 nan 8.280 nan 0.000 0.513 899 G N -0.453 108.409 108.800 0.103 0.000 2.446 899 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.217 899 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.217 899 G C 1.452 176.305 174.900 -0.077 0.000 1.168 899 G CA 1.122 46.190 45.100 -0.054 0.000 0.771 899 G HN 0.409 nan 8.290 nan 0.000 0.551 900 F N 1.230 121.187 119.950 0.010 0.000 2.146 900 F HA 0.117 4.640 4.527 -0.007 0.000 0.298 900 F C 2.702 178.550 175.800 0.079 0.000 1.096 900 F CA 1.095 59.143 58.000 0.079 0.000 1.275 900 F CB -0.332 38.699 39.000 0.051 0.000 1.008 900 F HN 0.078 nan 8.300 nan 0.000 0.480 901 K N 0.002 120.509 120.400 0.179 0.000 2.032 901 K HA -0.248 4.069 4.320 -0.005 0.000 0.209 901 K C 2.062 178.639 176.600 -0.038 0.000 1.048 901 K CA 1.898 58.222 56.287 0.062 0.000 0.927 901 K CB -0.367 32.117 32.500 -0.026 0.000 0.712 901 K HN 0.280 nan 8.250 nan 0.000 0.441 902 E N 1.016 121.079 120.200 -0.228 0.000 2.072 902 E HA -0.224 4.122 4.350 -0.005 0.000 0.191 902 E C 2.044 178.557 176.600 -0.145 0.000 0.985 902 E CA 1.125 57.362 56.400 -0.272 0.000 0.801 902 E CB 0.159 29.573 29.700 -0.476 0.000 0.750 902 E HN 0.279 nan 8.360 nan 0.000 0.452 903 E N -0.589 119.573 120.200 -0.063 0.000 2.051 903 E HA -0.245 4.102 4.350 -0.005 0.000 0.192 903 E C 1.909 178.356 176.600 -0.255 0.000 0.991 903 E CA 1.225 57.587 56.400 -0.065 0.000 0.799 903 E CB -0.312 29.493 29.700 0.175 0.000 0.748 903 E HN 0.359 nan 8.360 nan 0.000 0.449 904 Y N 1.766 121.926 120.300 -0.233 0.000 2.224 904 Y HA -0.199 4.348 4.550 -0.006 0.000 0.289 904 Y C 1.794 177.603 175.900 -0.152 0.000 1.146 904 Y CA 2.163 60.101 58.100 -0.271 0.000 1.182 904 Y CB -0.122 38.299 38.460 -0.065 0.000 0.983 904 Y HN 0.224 nan 8.280 nan 0.000 0.524 905 E N -0.790 119.333 120.200 -0.129 0.000 2.338 905 E HA -0.131 4.216 4.350 -0.005 0.000 0.197 905 E C 1.936 178.431 176.600 -0.176 0.000 1.007 905 E CA 1.097 57.419 56.400 -0.130 0.000 0.849 905 E CB -0.743 28.923 29.700 -0.056 0.000 0.774 905 E HN 0.417 nan 8.360 nan 0.000 0.506 906 S N -0.147 115.397 115.700 -0.261 0.000 2.453 906 S HA -0.011 4.456 4.470 -0.005 0.000 0.231 906 S C 0.402 174.913 174.600 -0.148 0.000 1.005 906 S CA -0.270 57.816 58.200 -0.189 0.000 0.949 906 S CB -0.552 62.542 63.200 -0.176 0.000 0.774 906 S HN 0.118 nan 8.310 nan 0.000 0.510 907 F N 1.751 121.617 119.950 -0.141 0.000 2.490 907 F HA 0.428 4.951 4.527 -0.006 0.000 0.336 907 F C 0.294 176.039 175.800 -0.092 0.000 1.178 907 F CA -1.820 56.069 58.000 -0.185 0.000 1.301 907 F CB 0.046 38.778 39.000 -0.448 0.000 1.175 907 F HN 0.133 nan 8.300 nan 0.000 0.593 908 F N 2.500 122.499 119.950 0.081 0.000 2.404 908 F HA 0.259 4.782 4.527 -0.006 0.000 0.358 908 F C 0.190 175.995 175.800 0.009 0.000 1.120 908 F CA -0.745 57.269 58.000 0.023 0.000 1.144 908 F CB 0.234 39.246 39.000 0.021 0.000 1.133 908 F HN 0.517 nan 8.300 nan 0.000 0.495 909 E N 5.269 125.064 120.200 -0.675 0.000 2.229 909 E HA 0.542 4.889 4.350 -0.005 0.000 0.283 909 E C 0.301 176.400 176.600 -0.833 0.000 1.030 909 E CA 0.281 56.361 56.400 -0.533 0.000 0.836 909 E CB 0.596 30.111 29.700 -0.308 0.000 1.068 909 E HN 1.061 nan 8.360 nan 0.000 0.401 910 G N 3.185 111.759 108.800 -0.376 0.000 2.549 910 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.404 910 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.404 910 G C -0.771 174.232 174.900 0.171 0.000 1.292 910 G CA -0.440 44.564 45.100 -0.160 0.000 0.935 910 G HN 0.660 nan 8.290 nan 0.000 0.512 911 Q N 0.013 119.923 119.800 0.183 0.000 2.244 911 Q HA 0.408 4.744 4.340 -0.005 0.000 0.276 911 Q C 1.337 177.482 176.000 0.242 0.000 1.122 911 Q CA 0.829 56.653 55.803 0.036 0.000 0.920 911 Q CB 0.094 28.501 28.738 -0.551 0.000 1.186 911 Q HN 1.256 nan 8.270 nan 0.000 0.393 912 S N 2.228 118.005 115.700 0.129 0.000 2.578 912 S HA 0.573 5.040 4.470 -0.005 0.000 0.231 912 S C -0.116 174.190 174.600 -0.490 0.000 0.994 912 S CA 0.019 58.056 58.200 -0.273 0.000 0.956 912 S CB 0.885 63.954 63.200 -0.218 0.000 0.870 912 S HN 0.619 nan 8.310 nan 0.000 0.494 913 A N 1.004 123.421 122.820 -0.671 0.000 2.601 913 A HA 0.788 5.104 4.320 -0.005 0.000 0.291 913 A C -3.375 173.894 177.584 -0.526 0.000 1.075 913 A CA -1.499 50.116 52.037 -0.702 0.000 0.671 913 A CB 0.167 18.581 19.000 -0.977 0.000 1.277 913 A HN 0.170 nan 8.150 nan 0.000 0.417 914 P HA 0.357 nan 4.420 nan 0.000 0.269 914 P C -0.729 176.703 177.300 0.221 0.000 1.215 914 P CA 0.481 63.534 63.100 -0.077 0.000 0.780 914 P CB 0.192 31.886 31.700 -0.011 0.000 0.898 915 W N 1.720 123.128 121.300 0.179 0.000 0.914 915 W HA 0.333 4.990 4.660 -0.006 0.000 0.309 915 W C -0.291 176.285 176.519 0.095 0.000 0.853 915 W CA -0.767 56.698 57.345 0.200 0.000 1.608 915 W CB -1.848 27.775 29.460 0.271 0.000 1.509 915 W HN 0.099 nan 8.180 nan 0.000 0.499 916 D N 0.867 121.471 120.400 0.340 0.000 2.149 916 D HA -0.175 4.461 4.640 -0.005 0.000 0.198 916 D C 1.770 178.120 176.300 0.085 0.000 0.990 916 D CA 2.254 56.370 54.000 0.194 0.000 0.839 916 D CB -0.245 40.632 40.800 0.128 0.000 0.948 916 D HN 0.262 nan 8.370 nan 0.000 0.460 917 S N 0.549 116.292 115.700 0.071 0.000 2.377 917 S HA -0.002 4.465 4.470 -0.005 0.000 0.223 917 S C 2.153 176.558 174.600 -0.325 0.000 1.030 917 S CA 0.802 58.968 58.200 -0.056 0.000 0.970 917 S CB -0.138 63.093 63.200 0.052 0.000 0.830 917 S HN 0.353 nan 8.310 nan 0.000 0.473 918 A N 2.678 125.335 122.820 -0.272 0.000 1.933 918 A HA -0.147 4.170 4.320 -0.005 0.000 0.218 918 A C 1.937 179.227 177.584 -0.490 0.000 1.175 918 A CA 1.636 53.345 52.037 -0.547 0.000 0.628 918 A CB -0.530 18.331 19.000 -0.231 0.000 0.814 918 A HN 0.654 nan 8.150 nan 0.000 0.444 919 K N 0.042 120.263 120.400 -0.299 0.000 2.476 919 K HA 0.142 4.458 4.320 -0.005 0.000 0.196 919 K C -0.149 176.373 176.600 -0.130 0.000 1.025 919 K CA -0.159 56.006 56.287 -0.203 0.000 1.138 919 K CB 0.042 32.526 32.500 -0.026 0.000 0.860 919 K HN 0.220 nan 8.250 nan 0.000 0.515 920 K N 1.596 121.890 120.400 -0.176 0.000 2.350 920 K HA -0.041 4.276 4.320 -0.005 0.000 0.279 920 K C 0.121 176.646 176.600 -0.126 0.000 1.027 920 K CA 0.010 56.223 56.287 -0.124 0.000 0.969 920 K CB 1.084 33.505 32.500 -0.131 0.000 0.954 920 K HN 0.055 nan 8.250 nan 0.000 0.474 921 D N 2.608 122.963 120.400 -0.076 0.000 2.149 921 D HA -0.188 4.449 4.640 -0.005 0.000 0.198 921 D C 1.272 177.531 176.300 -0.069 0.000 0.990 921 D CA 1.472 55.434 54.000 -0.065 0.000 0.839 921 D CB 0.397 41.174 40.800 -0.039 0.000 0.948 921 D HN 0.574 nan 8.370 nan 0.000 0.460 922 E N -0.535 119.625 120.200 -0.067 0.000 2.478 922 E HA -0.116 4.231 4.350 -0.005 0.000 0.198 922 E C 0.726 177.283 176.600 -0.072 0.000 1.046 922 E CA 0.552 56.919 56.400 -0.055 0.000 0.870 922 E CB -0.214 29.463 29.700 -0.038 0.000 0.818 922 E HN 0.326 nan 8.360 nan 0.000 0.527 923 N N 0.792 119.411 118.700 -0.136 0.000 2.184 923 N HA 0.046 4.783 4.740 -0.005 0.000 0.206 923 N C 1.386 176.804 175.510 -0.153 0.000 1.151 923 N CA -0.096 52.843 53.050 -0.186 0.000 0.878 923 N CB 0.184 38.368 38.487 -0.505 0.000 1.014 923 N HN 0.168 nan 8.380 nan 0.000 0.512 924 R N 1.418 121.844 120.500 -0.122 0.000 2.091 924 R HA -0.093 4.244 4.340 -0.005 0.000 0.238 924 R C 1.643 177.900 176.300 -0.072 0.000 1.136 924 R CA 1.217 57.255 56.100 -0.103 0.000 0.959 924 R CB -0.007 30.244 30.300 -0.081 0.000 0.856 924 R HN 0.134 nan 8.270 nan 0.000 0.437 925 M N -0.047 119.524 119.600 -0.049 0.000 2.659 925 M HA 0.023 4.500 4.480 -0.005 0.000 0.243 925 M C 0.092 176.379 176.300 -0.021 0.000 1.111 925 M CA 1.418 56.696 55.300 -0.037 0.000 1.070 925 M CB -0.123 32.462 32.600 -0.026 0.000 1.525 925 M HN -0.064 nan 8.290 nan 0.000 0.517 926 K N 0.656 121.062 120.400 0.008 0.000 2.358 926 K HA 0.244 4.561 4.320 -0.005 0.000 0.200 926 K C -0.363 176.266 176.600 0.049 0.000 1.030 926 K CA -0.092 56.228 56.287 0.056 0.000 1.097 926 K CB 0.439 33.049 32.500 0.182 0.000 0.862 926 K HN 0.286 nan 8.250 nan 0.000 0.534 927 N N 1.258 119.959 118.700 0.001 0.000 2.408 927 N HA 0.155 4.892 4.740 -0.005 0.000 0.280 927 N C 0.180 175.628 175.510 -0.104 0.000 1.002 927 N CA -0.175 52.854 53.050 -0.036 0.000 0.907 927 N CB 1.926 40.373 38.487 -0.067 0.000 1.161 927 N HN 0.002 nan 8.380 nan 0.000 0.488 928 R N 1.963 122.384 120.500 -0.131 0.000 2.055 928 R HA 0.039 4.376 4.340 -0.005 0.000 0.228 928 R C -0.216 175.808 176.300 -0.459 0.000 1.143 928 R CA 1.369 57.292 56.100 -0.294 0.000 0.945 928 R CB 0.138 30.277 30.300 -0.269 0.000 0.841 928 R HN 0.512 nan 8.270 nan 0.000 0.429 929 Y N -0.957 119.299 120.300 -0.073 0.000 2.328 929 Y HA 0.311 4.858 4.550 -0.005 0.000 0.337 929 Y C 1.108 176.950 175.900 -0.097 0.000 0.966 929 Y CA -0.569 57.491 58.100 -0.067 0.000 1.136 929 Y CB 1.954 40.381 38.460 -0.054 0.000 1.170 929 Y HN 0.181 nan 8.280 nan 0.000 0.470 930 G N 2.100 110.911 108.800 0.019 0.000 2.479 930 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.220 930 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.220 930 G C 1.241 176.091 174.900 -0.084 0.000 1.115 930 G CA 1.167 46.232 45.100 -0.059 0.000 0.757 930 G HN 0.711 nan 8.290 nan 0.000 0.560 931 N N -0.102 118.609 118.700 0.017 0.000 2.325 931 N HA 0.036 4.773 4.740 -0.005 0.000 0.182 931 N C 0.481 176.019 175.510 0.047 0.000 1.088 931 N CA 0.046 53.137 53.050 0.069 0.000 0.879 931 N CB 0.259 38.818 38.487 0.120 0.000 0.983 931 N HN 0.145 nan 8.380 nan 0.000 0.471 932 I N 3.502 124.069 120.570 -0.006 0.000 2.523 932 I HA 0.348 4.515 4.170 -0.005 0.000 0.281 932 I C 0.234 176.280 176.117 -0.118 0.000 1.126 932 I CA -0.732 60.556 61.300 -0.021 0.000 1.187 932 I CB -0.245 37.751 38.000 -0.007 0.000 1.478 932 I HN 0.104 nan 8.210 nan 0.000 0.522 933 I N 0.368 120.749 120.570 -0.314 0.000 3.170 933 I HA 0.892 5.059 4.170 -0.005 0.000 0.312 933 I C 0.143 176.144 176.117 -0.194 0.000 1.085 933 I CA -1.150 59.931 61.300 -0.365 0.000 0.999 933 I CB 2.192 39.800 38.000 -0.653 0.000 1.233 933 I HN 0.256 nan 8.210 nan 0.000 0.467 934 A N 2.467 125.269 122.820 -0.031 0.000 2.354 934 A HA 0.457 4.774 4.320 -0.005 0.000 0.281 934 A C -0.826 176.945 177.584 0.312 0.000 1.174 934 A CA -0.204 51.879 52.037 0.077 0.000 0.828 934 A CB -0.344 18.684 19.000 0.047 0.000 1.099 934 A HN 0.504 nan 8.150 nan 0.000 0.516 935 Y N 1.873 122.368 120.300 0.325 0.000 2.610 935 Y HA -0.039 4.507 4.550 -0.006 0.000 0.332 935 Y C 1.510 177.548 175.900 0.231 0.000 1.201 935 Y CA -0.308 57.993 58.100 0.335 0.000 1.465 935 Y CB 0.246 38.850 38.460 0.240 0.000 1.283 935 Y HN 0.789 nan 8.280 nan 0.000 0.563 936 D N 0.948 121.625 120.400 0.462 0.000 2.092 936 D HA -0.233 4.403 4.640 -0.005 0.000 0.193 936 D C 2.058 178.512 176.300 0.257 0.000 0.994 936 D CA 2.052 56.238 54.000 0.310 0.000 0.828 936 D CB -0.312 40.643 40.800 0.259 0.000 0.963 936 D HN 0.812 nan 8.370 nan 0.000 0.450 937 H N 0.449 119.620 119.070 0.168 0.000 2.489 937 H HA -0.006 4.547 4.556 -0.006 0.000 0.295 937 H C 1.102 176.529 175.328 0.164 0.000 1.082 937 H CA 1.645 57.770 56.048 0.128 0.000 1.295 937 H CB -0.099 29.706 29.762 0.070 0.000 1.380 937 H HN 0.151 nan 8.280 nan 0.000 0.548 938 S N 0.038 115.606 115.700 -0.221 0.000 2.780 938 S HA 0.166 4.633 4.470 -0.005 0.000 0.248 938 S C 0.719 175.357 174.600 0.063 0.000 1.036 938 S CA -0.832 57.319 58.200 -0.081 0.000 1.061 938 S CB 0.422 63.483 63.200 -0.231 0.000 1.037 938 S HN 0.551 nan 8.310 nan 0.000 0.584 939 R N 0.852 121.391 120.500 0.064 0.000 2.694 939 R HA 0.503 4.840 4.340 -0.005 0.000 0.268 939 R C -0.750 175.528 176.300 -0.037 0.000 1.061 939 R CA -0.523 55.579 56.100 0.004 0.000 1.133 939 R CB 0.251 30.591 30.300 0.068 0.000 1.020 939 R HN 0.030 nan 8.270 nan 0.000 0.475 940 V N 3.733 123.493 119.914 -0.258 0.000 2.408 940 V HA 0.196 4.313 4.120 -0.005 0.000 0.267 940 V C 0.612 176.605 176.094 -0.168 0.000 1.047 940 V CA -0.372 61.715 62.300 -0.355 0.000 0.937 940 V CB 0.620 32.093 31.823 -0.584 0.000 0.999 940 V HN 0.697 nan 8.190 nan 0.000 0.472 941 R N 4.635 125.118 120.500 -0.030 0.000 2.459 941 R HA 0.655 4.991 4.340 -0.005 0.000 0.281 941 R C -0.730 175.517 176.300 -0.088 0.000 1.050 941 R CA -0.537 55.546 56.100 -0.029 0.000 1.055 941 R CB 1.011 31.331 30.300 0.033 0.000 1.045 941 R HN 0.566 nan 8.270 nan 0.000 0.495 942 L N 1.915 123.072 121.223 -0.111 0.000 2.334 942 L HA 0.319 4.656 4.340 -0.005 0.000 0.272 942 L C 0.095 176.870 176.870 -0.158 0.000 1.020 942 L CA -0.956 53.785 54.840 -0.165 0.000 0.812 942 L CB 1.705 43.675 42.059 -0.148 0.000 1.264 942 L HN 0.425 nan 8.230 nan 0.000 0.439 943 Q N 0.994 120.658 119.800 -0.227 0.000 2.281 943 Q HA 0.100 4.437 4.340 -0.005 0.000 0.267 943 Q C -0.394 175.564 176.000 -0.070 0.000 1.053 943 Q CA -0.090 55.616 55.803 -0.161 0.000 0.905 943 Q CB 0.432 29.067 28.738 -0.171 0.000 1.195 943 Q HN 0.463 nan 8.270 nan 0.000 0.398 944 T N 3.855 118.389 114.554 -0.033 0.000 2.822 944 T HA 0.024 4.371 4.350 -0.005 0.000 0.288 944 T C 0.479 175.187 174.700 0.013 0.000 0.991 944 T CA 0.157 62.256 62.100 -0.002 0.000 1.176 944 T CB 0.008 68.882 68.868 0.010 0.000 0.951 944 T HN 0.370 nan 8.240 nan 0.000 0.526 945 I N 4.371 124.959 120.570 0.030 0.000 2.505 945 I HA 0.038 4.205 4.170 -0.005 0.000 0.287 945 I C 0.675 176.819 176.117 0.044 0.000 1.104 945 I CA -0.571 60.762 61.300 0.054 0.000 1.387 945 I CB 0.316 38.372 38.000 0.092 0.000 1.404 945 I HN 0.618 nan 8.210 nan 0.000 0.528 946 E N 5.426 125.649 120.200 0.039 0.000 3.655 946 E HA -0.116 4.231 4.350 -0.005 0.000 0.282 946 E C 1.204 177.820 176.600 0.028 0.000 0.811 946 E CA 1.321 57.740 56.400 0.031 0.000 0.985 946 E CB -0.381 29.337 29.700 0.030 0.000 0.926 946 E HN 0.894 nan 8.360 nan 0.000 0.560 947 G N 1.613 110.427 108.800 0.023 0.000 2.168 947 G HA2 -0.324 3.632 3.960 -0.005 0.000 0.263 947 G HA3 -0.324 3.632 3.960 -0.005 0.000 0.263 947 G C 0.146 175.060 174.900 0.022 0.000 0.977 947 G CA 0.338 45.450 45.100 0.020 0.000 0.659 947 G HN 0.979 nan 8.290 nan 0.000 0.533 948 D N 0.662 121.078 120.400 0.026 0.000 2.464 948 D HA 0.654 5.291 4.640 -0.005 0.000 0.243 948 D C 0.464 176.780 176.300 0.027 0.000 1.104 948 D CA 0.374 54.391 54.000 0.028 0.000 0.883 948 D CB 0.389 41.211 40.800 0.038 0.000 1.050 948 D HN 0.374 nan 8.370 nan 0.000 0.524 949 T N 1.893 116.460 114.554 0.022 0.000 2.900 949 T HA 0.250 4.597 4.350 -0.005 0.000 0.307 949 T C 1.260 175.974 174.700 0.023 0.000 1.065 949 T CA 0.045 62.157 62.100 0.021 0.000 1.105 949 T CB 0.598 69.475 68.868 0.015 0.000 0.979 949 T HN 0.663 nan 8.240 nan 0.000 0.544 950 N N -0.559 118.157 118.700 0.027 0.000 2.936 950 N HA -0.201 4.536 4.740 -0.005 0.000 0.236 950 N C 0.832 176.377 175.510 0.057 0.000 0.930 950 N CA 1.317 54.387 53.050 0.032 0.000 0.966 950 N CB -1.672 36.820 38.487 0.009 0.000 1.090 950 N HN 0.803 nan 8.380 nan 0.000 0.592 951 S N 0.331 116.059 115.700 0.047 0.000 2.763 951 S HA 0.074 4.541 4.470 -0.005 0.000 0.237 951 S C 0.773 175.392 174.600 0.031 0.000 0.966 951 S CA 0.327 58.556 58.200 0.047 0.000 1.017 951 S CB 0.046 63.272 63.200 0.043 0.000 0.780 951 S HN 0.352 nan 8.310 nan 0.000 0.476 952 D N -0.429 120.002 120.400 0.051 0.000 2.395 952 D HA 0.055 4.692 4.640 -0.005 0.000 0.213 952 D C -0.125 176.210 176.300 0.059 0.000 1.110 952 D CA -0.478 53.540 54.000 0.030 0.000 0.835 952 D CB -0.313 40.509 40.800 0.038 0.000 0.965 952 D HN 0.529 nan 8.370 nan 0.000 0.505 953 Y N 0.776 121.049 120.300 -0.046 0.000 2.360 953 Y HA 0.582 5.129 4.550 -0.005 0.000 0.337 953 Y C -1.204 174.652 175.900 -0.074 0.000 1.039 953 Y CA -1.216 56.852 58.100 -0.053 0.000 1.109 953 Y CB 1.264 39.699 38.460 -0.042 0.000 1.201 953 Y HN -0.074 nan 8.280 nan 0.000 0.458 954 I N 5.459 125.429 120.570 -1.000 0.000 2.656 954 I HA 0.284 4.451 4.170 -0.005 0.000 0.292 954 I C -1.245 174.185 176.117 -1.145 0.000 1.144 954 I CA -0.880 59.931 61.300 -0.815 0.000 1.038 954 I CB 1.654 39.397 38.000 -0.429 0.000 1.244 954 I HN 0.719 nan 8.210 nan 0.000 0.420 955 N N 5.346 123.598 118.700 -0.748 0.000 2.671 955 N HA 0.421 5.158 4.740 -0.005 0.000 0.274 955 N C -0.674 174.653 175.510 -0.304 0.000 1.188 955 N CA 0.217 53.009 53.050 -0.431 0.000 1.065 955 N CB 0.131 38.538 38.487 -0.135 0.000 1.415 955 N HN 0.772 nan 8.380 nan 0.000 0.511 956 G N 1.254 109.855 108.800 -0.331 0.000 2.718 956 G HA2 0.468 4.425 3.960 -0.005 0.000 0.295 956 G HA3 0.468 4.425 3.960 -0.005 0.000 0.295 956 G C -1.451 173.298 174.900 -0.252 0.000 1.421 956 G CA -0.849 44.096 45.100 -0.259 0.000 0.902 956 G HN 0.486 nan 8.290 nan 0.000 0.501 957 N N -0.757 117.821 118.700 -0.204 0.000 2.229 957 N HA 0.519 5.256 4.740 -0.005 0.000 0.298 957 N C -1.426 174.005 175.510 -0.132 0.000 1.114 957 N CA -0.672 52.282 53.050 -0.159 0.000 0.776 957 N CB 1.957 40.401 38.487 -0.073 0.000 1.501 957 N HN 0.463 nan 8.380 nan 0.000 0.474 958 Y N 0.990 121.283 120.300 -0.013 0.000 2.336 958 Y HA 0.459 5.005 4.550 -0.006 0.000 0.331 958 Y C 0.207 176.137 175.900 0.050 0.000 1.211 958 Y CA 0.070 58.183 58.100 0.021 0.000 1.346 958 Y CB 0.563 39.032 38.460 0.016 0.000 1.271 958 Y HN 0.231 nan 8.280 nan 0.000 0.538 959 I N 2.852 123.602 120.570 0.301 0.000 2.656 959 I HA 0.171 4.338 4.170 -0.005 0.000 0.292 959 I C -1.104 175.202 176.117 0.315 0.000 1.144 959 I CA -1.078 60.369 61.300 0.245 0.000 1.038 959 I CB 2.032 40.143 38.000 0.184 0.000 1.244 959 I HN 0.476 nan 8.210 nan 0.000 0.420 960 D N 3.768 124.304 120.400 0.228 0.000 2.362 960 D HA 0.359 4.996 4.640 -0.005 0.000 0.242 960 D C 0.330 176.822 176.300 0.321 0.000 1.132 960 D CA 0.270 54.390 54.000 0.201 0.000 0.907 960 D CB 1.507 42.366 40.800 0.098 0.000 1.195 960 D HN 0.687 nan 8.370 nan 0.000 0.429 961 G N -0.246 108.707 108.800 0.255 0.000 2.613 961 G HA2 0.103 4.060 3.960 -0.005 0.000 0.303 961 G HA3 0.103 4.060 3.960 -0.005 0.000 0.303 961 G C 0.533 175.516 174.900 0.138 0.000 1.312 961 G CA -0.401 44.889 45.100 0.317 0.000 1.036 961 G HN 0.451 nan 8.290 nan 0.000 0.513 962 Y N -0.322 119.987 120.300 0.014 0.000 2.062 962 Y HA -0.243 4.306 4.550 -0.001 0.000 0.273 962 Y C 1.625 177.343 175.900 -0.304 0.000 1.206 962 Y CA 2.474 60.507 58.100 -0.112 0.000 1.125 962 Y CB 0.147 38.575 38.460 -0.054 0.000 0.951 962 Y HN 0.434 nan 8.280 nan 0.000 0.501 963 H N -0.298 118.591 119.070 -0.302 0.000 2.885 963 H HA 0.372 4.924 4.556 -0.007 0.000 0.237 963 H C -0.638 174.571 175.328 -0.198 0.000 1.229 963 H CA -0.212 55.630 56.048 -0.343 0.000 0.947 963 H CB 0.252 29.750 29.762 -0.441 0.000 2.223 963 H HN 0.106 nan 8.280 nan 0.000 0.628 964 R N 2.206 122.648 120.500 -0.096 0.000 2.473 964 R HA 0.267 4.604 4.340 -0.005 0.000 0.303 964 R C -2.955 173.315 176.300 -0.050 0.000 1.002 964 R CA -1.675 54.356 56.100 -0.116 0.000 0.884 964 R CB 2.440 32.559 30.300 -0.302 0.000 1.173 964 R HN 0.111 nan 8.270 nan 0.000 0.464 965 P HA -0.008 nan 4.420 nan 0.000 0.271 965 P C -0.582 176.711 177.300 -0.012 0.000 1.216 965 P CA -0.126 62.961 63.100 -0.021 0.000 0.776 965 P CB 0.514 32.187 31.700 -0.046 0.000 0.881 966 N N 0.435 119.151 118.700 0.028 0.000 2.727 966 N HA -0.226 4.510 4.740 -0.005 0.000 0.249 966 N C 0.738 176.321 175.510 0.122 0.000 1.048 966 N CA 0.857 53.946 53.050 0.065 0.000 0.714 966 N CB -2.401 35.964 38.487 -0.205 0.000 0.959 966 N HN 0.664 nan 8.380 nan 0.000 0.544 967 H N -1.015 118.025 119.070 -0.051 0.000 2.495 967 H HA 0.081 4.634 4.556 -0.006 0.000 0.287 967 H C -0.116 174.989 175.328 -0.372 0.000 1.033 967 H CA 1.489 57.369 56.048 -0.280 0.000 1.307 967 H CB 0.247 29.722 29.762 -0.478 0.000 1.401 967 H HN 0.470 nan 8.280 nan 0.000 0.555 968 Y N -1.299 119.029 120.300 0.046 0.000 2.605 968 Y HA 0.467 5.013 4.550 -0.007 0.000 0.343 968 Y C -0.615 175.308 175.900 0.038 0.000 1.036 968 Y CA -1.351 56.739 58.100 -0.016 0.000 1.065 968 Y CB 1.662 40.120 38.460 -0.003 0.000 1.288 968 Y HN -0.242 nan 8.280 nan 0.000 0.481 969 I N 1.964 122.622 120.570 0.148 0.000 2.439 969 I HA 0.539 4.705 4.170 -0.005 0.000 0.283 969 I C -0.717 175.392 176.117 -0.012 0.000 1.023 969 I CA -0.828 60.459 61.300 -0.021 0.000 1.100 969 I CB 1.401 39.308 38.000 -0.155 0.000 1.238 969 I HN 0.769 nan 8.210 nan 0.000 0.445 970 A N 5.323 128.128 122.820 -0.025 0.000 2.309 970 A HA 0.772 5.089 4.320 -0.005 0.000 0.290 970 A C 0.047 177.593 177.584 -0.064 0.000 1.206 970 A CA -0.045 51.974 52.037 -0.030 0.000 0.850 970 A CB 0.123 19.102 19.000 -0.035 0.000 1.118 970 A HN 0.679 nan 8.150 nan 0.000 0.523 971 T N 0.918 115.451 114.554 -0.035 0.000 2.864 971 T HA 0.598 4.945 4.350 -0.005 0.000 0.289 971 T C -0.218 174.463 174.700 -0.033 0.000 1.082 971 T CA -0.871 61.192 62.100 -0.063 0.000 1.009 971 T CB 1.166 69.995 68.868 -0.065 0.000 1.234 971 T HN 0.807 nan 8.240 nan 0.000 0.526 972 Q N 0.138 119.889 119.800 -0.082 0.000 2.256 972 Q HA 0.604 4.941 4.340 -0.005 0.000 0.232 972 Q C 0.294 176.168 176.000 -0.211 0.000 0.965 972 Q CA -1.083 54.678 55.803 -0.069 0.000 0.908 972 Q CB 0.444 29.147 28.738 -0.058 0.000 1.209 972 Q HN 0.896 nan 8.270 nan 0.000 0.489 973 G N 2.109 110.806 108.800 -0.172 0.000 2.343 973 G HA2 0.305 4.262 3.960 -0.005 0.000 0.254 973 G HA3 0.305 4.262 3.960 -0.005 0.000 0.254 973 G C -2.352 172.287 174.900 -0.436 0.000 1.277 973 G CA -0.986 43.874 45.100 -0.399 0.000 0.909 973 G HN 0.466 nan 8.290 nan 0.000 0.502 974 P HA -0.014 nan 4.420 nan 0.000 0.267 974 P C 0.130 177.280 177.300 -0.250 0.000 1.195 974 P CA 0.610 63.396 63.100 -0.522 0.000 0.773 974 P CB 0.474 31.670 31.700 -0.840 0.000 0.837 975 M N 1.350 120.848 119.600 -0.170 0.000 2.705 975 M HA 0.248 4.725 4.480 -0.005 0.000 0.311 975 M C 1.602 177.866 176.300 -0.060 0.000 1.214 975 M CA -0.389 54.849 55.300 -0.103 0.000 0.920 975 M CB 1.320 33.862 32.600 -0.097 0.000 1.687 975 M HN 0.290 nan 8.290 nan 0.000 0.481 976 Q N 0.416 120.196 119.800 -0.033 0.000 2.096 976 Q HA -0.222 4.115 4.340 -0.005 0.000 0.204 976 Q C 1.205 177.217 176.000 0.021 0.000 0.982 976 Q CA 1.942 57.746 55.803 0.002 0.000 0.850 976 Q CB -0.045 28.694 28.738 0.000 0.000 0.901 976 Q HN 0.583 nan 8.270 nan 0.000 0.422 977 E N -0.550 119.653 120.200 0.004 0.000 2.268 977 E HA -0.108 4.239 4.350 -0.005 0.000 0.195 977 E C 1.367 177.988 176.600 0.036 0.000 0.995 977 E CA 1.497 57.910 56.400 0.022 0.000 0.836 977 E CB 0.056 29.759 29.700 0.005 0.000 0.763 977 E HN 0.426 nan 8.360 nan 0.000 0.491 978 T N -2.769 111.788 114.554 0.004 0.000 3.174 978 T HA 0.290 4.637 4.350 -0.005 0.000 0.269 978 T C 1.401 176.102 174.700 0.002 0.000 1.017 978 T CA -0.355 61.742 62.100 -0.004 0.000 0.899 978 T CB -0.302 68.531 68.868 -0.057 0.000 1.077 978 T HN 0.001 nan 8.240 nan 0.000 0.552 979 I N 0.082 120.679 120.570 0.045 0.000 2.226 979 I HA -0.097 4.070 4.170 -0.005 0.000 0.245 979 I C 2.315 178.555 176.117 0.205 0.000 1.100 979 I CA 1.411 62.751 61.300 0.068 0.000 1.374 979 I CB -0.389 37.673 38.000 0.104 0.000 1.057 979 I HN 0.258 nan 8.210 nan 0.000 0.413 980 Y N 2.155 122.521 120.300 0.110 0.000 2.145 980 Y HA -0.286 4.261 4.550 -0.005 0.000 0.286 980 Y C 2.190 178.161 175.900 0.119 0.000 1.145 980 Y CA 1.538 59.729 58.100 0.152 0.000 1.148 980 Y CB -0.564 37.974 38.460 0.129 0.000 0.981 980 Y HN 0.221 nan 8.280 nan 0.000 0.507 981 D N -0.438 119.896 120.400 -0.109 0.000 2.149 981 D HA -0.228 4.409 4.640 -0.005 0.000 0.198 981 D C 2.079 178.248 176.300 -0.219 0.000 0.990 981 D CA 1.473 55.334 54.000 -0.231 0.000 0.839 981 D CB -0.831 39.896 40.800 -0.122 0.000 0.948 981 D HN 0.428 nan 8.370 nan 0.000 0.460 982 F N -0.166 119.599 119.950 -0.308 0.000 2.075 982 F HA -0.146 4.378 4.527 -0.006 0.000 0.297 982 F C 2.037 177.589 175.800 -0.412 0.000 1.113 982 F CA 1.445 59.178 58.000 -0.445 0.000 1.218 982 F CB -0.495 38.113 39.000 -0.654 0.000 0.984 982 F HN -0.053 nan 8.300 nan 0.000 0.472 983 W N 1.559 122.778 121.300 -0.135 0.000 2.381 983 W HA -0.120 4.537 4.660 -0.006 0.000 0.301 983 W C 2.744 179.187 176.519 -0.127 0.000 1.205 983 W CA 1.578 58.849 57.345 -0.123 0.000 1.285 983 W CB -0.439 29.036 29.460 0.025 0.000 1.133 983 W HN -0.004 nan 8.180 nan 0.000 0.521 984 R N 0.560 121.028 120.500 -0.054 0.000 2.148 984 R HA -0.143 4.194 4.340 -0.005 0.000 0.227 984 R C 1.959 178.245 176.300 -0.022 0.000 1.103 984 R CA 1.656 57.701 56.100 -0.092 0.000 0.983 984 R CB -1.046 28.983 30.300 -0.451 0.000 0.874 984 R HN 0.297 nan 8.270 nan 0.000 0.451 985 M N 1.276 120.773 119.600 -0.172 0.000 2.077 985 M HA -0.101 4.376 4.480 -0.005 0.000 0.261 985 M C 1.931 178.148 176.300 -0.137 0.000 1.070 985 M CA 1.549 56.745 55.300 -0.175 0.000 1.125 985 M CB -0.001 32.402 32.600 -0.329 0.000 1.339 985 M HN 0.060 nan 8.290 nan 0.000 0.409 986 V N 0.354 120.095 119.914 -0.287 0.000 2.324 986 V HA -0.336 3.781 4.120 -0.005 0.000 0.250 986 V C 2.167 178.274 176.094 0.022 0.000 1.060 986 V CA 2.323 64.488 62.300 -0.224 0.000 1.042 986 V CB -1.047 30.579 31.823 -0.328 0.000 0.650 986 V HN 0.757 nan 8.190 nan 0.000 0.450 987 W N 0.368 121.673 121.300 0.008 0.000 2.408 987 W HA -0.207 4.450 4.660 -0.005 0.000 0.311 987 W C 2.646 179.194 176.519 0.048 0.000 1.190 987 W CA 2.035 59.419 57.345 0.066 0.000 1.321 987 W CB -0.608 28.917 29.460 0.108 0.000 1.143 987 W HN 0.441 nan 8.180 nan 0.000 0.501 988 H N 0.666 119.844 119.070 0.180 0.000 2.421 988 H HA -0.126 4.426 4.556 -0.005 0.000 0.298 988 H C 1.784 177.103 175.328 -0.015 0.000 1.087 988 H CA 2.210 58.311 56.048 0.088 0.000 1.330 988 H CB -0.073 29.737 29.762 0.080 0.000 1.388 988 H HN -0.032 nan 8.280 nan 0.000 0.526 989 E N 0.223 120.412 120.200 -0.019 0.000 2.489 989 E HA -0.060 4.287 4.350 -0.005 0.000 0.193 989 E C 0.325 176.847 176.600 -0.130 0.000 1.057 989 E CA 0.363 56.727 56.400 -0.061 0.000 0.866 989 E CB -0.169 29.526 29.700 -0.010 0.000 0.916 989 E HN 0.504 nan 8.360 nan 0.000 0.500 990 N N 1.200 119.774 118.700 -0.210 0.000 2.727 990 N HA -0.148 4.589 4.740 -0.005 0.000 0.249 990 N C -1.069 174.346 175.510 -0.159 0.000 1.048 990 N CA 0.852 53.748 53.050 -0.256 0.000 0.714 990 N CB -1.353 36.992 38.487 -0.237 0.000 0.959 990 N HN -0.058 nan 8.380 nan 0.000 0.544 991 T N -0.164 114.316 114.554 -0.124 0.000 2.919 991 T HA 0.502 4.849 4.350 -0.005 0.000 0.302 991 T C 1.366 176.047 174.700 -0.032 0.000 1.031 991 T CA 0.268 62.322 62.100 -0.076 0.000 1.127 991 T CB 1.401 70.208 68.868 -0.101 0.000 0.952 991 T HN 0.436 nan 8.240 nan 0.000 0.540 992 A N 2.478 125.303 122.820 0.009 0.000 2.211 992 A HA 0.457 4.774 4.320 -0.005 0.000 0.208 992 A C 0.879 178.550 177.584 0.145 0.000 1.250 992 A CA -0.163 51.915 52.037 0.067 0.000 0.935 992 A CB 0.613 19.645 19.000 0.053 0.000 0.982 992 A HN 0.604 nan 8.150 nan 0.000 0.490 993 S N -0.006 115.771 115.700 0.129 0.000 2.561 993 S HA 0.666 5.133 4.470 -0.005 0.000 0.303 993 S C -0.843 173.847 174.600 0.150 0.000 1.110 993 S CA -0.242 58.094 58.200 0.226 0.000 1.034 993 S CB 1.327 64.629 63.200 0.169 0.000 1.010 993 S HN 0.282 nan 8.310 nan 0.000 0.482 994 I N 3.391 124.098 120.570 0.229 0.000 2.362 994 I HA 0.403 4.570 4.170 -0.005 0.000 0.289 994 I C -1.184 175.037 176.117 0.172 0.000 0.994 994 I CA -0.684 60.719 61.300 0.172 0.000 1.158 994 I CB 1.246 39.382 38.000 0.228 0.000 1.315 994 I HN 0.443 nan 8.210 nan 0.000 0.451 995 I N 7.059 127.630 120.570 0.002 0.000 2.312 995 I HA 0.341 4.508 4.170 -0.005 0.000 0.290 995 I C -0.082 175.880 176.117 -0.258 0.000 1.008 995 I CA -0.151 61.079 61.300 -0.117 0.000 1.226 995 I CB 1.377 39.046 38.000 -0.553 0.000 1.371 995 I HN 0.534 nan 8.210 nan 0.000 0.468 996 M N 7.352 126.823 119.600 -0.214 0.000 2.072 996 M HA 0.467 4.944 4.480 -0.005 0.000 0.331 996 M C -1.116 175.053 176.300 -0.219 0.000 1.004 996 M CA -0.393 54.569 55.300 -0.564 0.000 0.952 996 M CB 0.917 33.202 32.600 -0.526 0.000 1.511 996 M HN 0.331 nan 8.290 nan 0.000 0.422 997 V N 3.679 123.456 119.914 -0.229 0.000 2.802 997 V HA 0.330 4.446 4.120 -0.005 0.000 0.350 997 V C -0.079 175.986 176.094 -0.048 0.000 1.233 997 V CA -0.164 62.113 62.300 -0.037 0.000 1.337 997 V CB 0.118 31.903 31.823 -0.063 0.000 1.497 997 V HN 0.934 nan 8.190 nan 0.000 0.616 998 T N 0.271 114.825 114.554 -0.000 0.000 2.894 998 T HA 0.408 4.755 4.350 -0.005 0.000 0.309 998 T C -0.964 173.846 174.700 0.184 0.000 1.208 998 T CA -0.453 61.671 62.100 0.041 0.000 1.016 998 T CB 1.971 70.849 68.868 0.016 0.000 1.192 998 T HN 0.264 nan 8.240 nan 0.000 0.491 999 N N 2.153 120.965 118.700 0.186 0.000 2.495 999 N HA 0.398 5.134 4.740 -0.005 0.000 0.280 999 N C 1.484 177.111 175.510 0.197 0.000 1.168 999 N CA -0.438 52.760 53.050 0.246 0.000 0.978 999 N CB 1.357 39.933 38.487 0.148 0.000 1.191 999 N HN 0.546 nan 8.380 nan 0.000 0.497 1000 L N 0.302 121.657 121.223 0.221 0.000 2.083 1000 L HA -0.079 4.258 4.340 -0.005 0.000 0.209 1000 L C 0.950 177.879 176.870 0.098 0.000 1.083 1000 L CA 0.993 55.927 54.840 0.158 0.000 0.752 1000 L CB -0.132 42.015 42.059 0.146 0.000 0.899 1000 L HN 0.373 nan 8.230 nan 0.000 0.433 1001 V N -2.175 117.792 119.914 0.088 0.000 2.686 1001 V HA 0.538 4.654 4.120 -0.005 0.000 0.306 1001 V C -1.181 174.953 176.094 0.066 0.000 1.065 1001 V CA -0.590 61.748 62.300 0.064 0.000 0.894 1001 V CB 2.131 33.980 31.823 0.044 0.000 1.004 1001 V HN 0.150 nan 8.190 nan 0.000 0.424 1002 E N 3.429 123.667 120.200 0.063 0.000 2.275 1002 E HA 0.623 4.970 4.350 -0.005 0.000 0.270 1002 E C -0.384 176.250 176.600 0.058 0.000 0.882 1002 E CA -0.945 55.494 56.400 0.065 0.000 0.758 1002 E CB 2.297 32.040 29.700 0.072 0.000 1.195 1002 E HN 1.037 nan 8.360 nan 0.000 0.419 1003 V N 2.344 122.291 119.914 0.055 0.000 4.935 1003 V HA -0.333 3.784 4.120 -0.005 0.000 0.273 1003 V C 1.171 177.285 176.094 0.033 0.000 0.517 1003 V CA 1.469 63.795 62.300 0.043 0.000 0.745 1003 V CB -2.096 29.755 31.823 0.046 0.000 0.647 1003 V HN 1.232 nan 8.190 nan 0.000 1.220 1004 G N -0.628 108.191 108.800 0.031 0.000 2.205 1004 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.261 1004 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.261 1004 G C 0.155 175.070 174.900 0.025 0.000 0.980 1004 G CA 0.507 45.621 45.100 0.024 0.000 0.632 1004 G HN 0.792 nan 8.290 nan 0.000 0.533 1005 R N -0.094 120.427 120.500 0.035 0.000 2.407 1005 R HA 0.540 4.877 4.340 -0.005 0.000 0.303 1005 R C -0.038 176.286 176.300 0.039 0.000 0.981 1005 R CA -0.755 55.367 56.100 0.036 0.000 0.905 1005 R CB 2.190 32.520 30.300 0.050 0.000 1.099 1005 R HN 0.050 nan 8.270 nan 0.000 0.459 1006 V N 4.871 124.800 119.914 0.026 0.000 2.415 1006 V HA 0.007 4.123 4.120 -0.005 0.000 0.267 1006 V C 0.927 177.041 176.094 0.032 0.000 1.042 1006 V CA 0.331 62.645 62.300 0.022 0.000 1.000 1006 V CB 0.856 32.679 31.823 -0.001 0.000 1.015 1006 V HN 0.672 nan 8.190 nan 0.000 0.478 1007 K N 2.556 122.990 120.400 0.058 0.000 2.356 1007 K HA 0.235 4.552 4.320 -0.005 0.000 0.195 1007 K C 0.212 176.855 176.600 0.072 0.000 1.037 1007 K CA 0.478 56.815 56.287 0.083 0.000 1.014 1007 K CB 0.276 32.834 32.500 0.096 0.000 0.815 1007 K HN 0.667 nan 8.250 nan 0.000 0.507 1008 C N 0.601 119.935 119.300 0.057 0.000 3.247 1008 C HA 0.367 4.824 4.460 -0.005 0.000 0.375 1008 C C -0.280 174.734 174.990 0.040 0.000 1.102 1008 C CA -1.380 57.668 59.018 0.049 0.000 1.227 1008 C CB -0.028 27.795 27.740 0.138 0.000 1.586 1008 C HN 0.608 nan 8.230 nan 0.000 0.544 1009 C N 3.921 123.227 119.300 0.011 0.000 2.520 1009 C HA 0.610 5.067 4.460 -0.005 0.000 0.376 1009 C C 0.411 175.373 174.990 -0.048 0.000 1.268 1009 C CA -0.367 58.639 59.018 -0.020 0.000 2.414 1009 C CB 0.289 28.012 27.740 -0.029 0.000 2.521 1009 C HN 1.094 nan 8.230 nan 0.000 0.618 1010 K N 2.303 122.565 120.400 -0.230 0.000 2.167 1010 K HA 0.125 4.442 4.320 -0.005 0.000 0.275 1010 K C 0.307 176.638 176.600 -0.449 0.000 1.103 1010 K CA -0.229 55.662 56.287 -0.660 0.000 0.963 1010 K CB -0.157 31.892 32.500 -0.752 0.000 1.243 1010 K HN 0.909 nan 8.250 nan 0.000 0.407 1011 Y N 2.040 122.255 120.300 -0.142 0.000 2.490 1011 Y HA 0.161 4.708 4.550 -0.006 0.000 0.281 1011 Y C -0.303 175.829 175.900 0.388 0.000 1.174 1011 Y CA -1.151 56.982 58.100 0.055 0.000 1.295 1011 Y CB -0.539 37.836 38.460 -0.142 0.000 1.062 1011 Y HN 0.418 nan 8.280 nan 0.000 0.522 1012 W N 1.113 122.384 121.300 -0.049 0.000 2.719 1012 W HA 0.833 5.491 4.660 -0.004 0.000 0.352 1012 W C -3.105 173.538 176.519 0.207 0.000 1.085 1012 W CA -2.971 54.461 57.345 0.146 0.000 1.187 1012 W CB 0.806 30.245 29.460 -0.035 0.000 1.417 1012 W HN -0.313 nan 8.180 nan 0.000 0.557 1013 P HA 0.182 nan 4.420 nan 0.000 0.285 1013 P C -0.197 177.300 177.300 0.329 0.000 1.269 1013 P CA -0.135 63.105 63.100 0.232 0.000 0.844 1013 P CB 2.203 34.010 31.700 0.178 0.000 1.094 1014 D N -0.108 120.383 120.400 0.152 0.000 2.289 1014 D HA -0.066 4.571 4.640 -0.005 0.000 0.207 1014 D C 0.742 177.123 176.300 0.135 0.000 0.966 1014 D CA 1.244 55.341 54.000 0.161 0.000 0.868 1014 D CB 0.346 41.189 40.800 0.071 0.000 0.943 1014 D HN 0.463 nan 8.370 nan 0.000 0.514 1015 D N -1.199 119.267 120.400 0.110 0.000 3.000 1015 D HA 0.041 4.678 4.640 -0.005 0.000 0.190 1015 D C -0.354 176.000 176.300 0.090 0.000 1.503 1015 D CA 0.487 54.532 54.000 0.075 0.000 1.496 1015 D CB 0.812 41.632 40.800 0.032 0.000 1.163 1015 D HN -0.093 nan 8.370 nan 0.000 0.231 1016 T N -0.885 113.694 114.554 0.042 0.000 2.889 1016 T HA 0.588 4.935 4.350 -0.005 0.000 0.315 1016 T C -2.098 172.554 174.700 -0.080 0.000 1.291 1016 T CA -0.442 61.664 62.100 0.010 0.000 1.028 1016 T CB 1.586 70.449 68.868 -0.008 0.000 1.235 1016 T HN 0.216 nan 8.240 nan 0.000 0.491 1017 E N 2.458 122.548 120.200 -0.183 0.000 2.363 1017 E HA 0.577 4.923 4.350 -0.005 0.000 0.281 1017 E C -2.035 174.215 176.600 -0.582 0.000 0.953 1017 E CA -0.715 55.444 56.400 -0.400 0.000 0.778 1017 E CB 1.385 30.779 29.700 -0.512 0.000 1.220 1017 E HN 0.534 nan 8.360 nan 0.000 0.431 1018 I N 4.414 124.665 120.570 -0.531 0.000 2.330 1018 I HA 0.413 4.580 4.170 -0.005 0.000 0.289 1018 I C -1.682 174.153 176.117 -0.470 0.000 1.001 1018 I CA -0.495 60.556 61.300 -0.415 0.000 1.193 1018 I CB 0.349 38.209 38.000 -0.233 0.000 1.345 1018 I HN 0.517 nan 8.210 nan 0.000 0.461 1019 Y N 8.587 128.818 120.300 -0.115 0.000 2.804 1019 Y HA 0.433 4.980 4.550 -0.005 0.000 0.330 1019 Y C 0.894 176.665 175.900 -0.215 0.000 1.092 1019 Y CA -0.564 57.489 58.100 -0.078 0.000 1.315 1019 Y CB 0.032 38.538 38.460 0.077 0.000 1.188 1019 Y HN 0.641 nan 8.280 nan 0.000 0.512 1020 K N -0.053 120.219 120.400 -0.212 0.000 9.450 1020 K HA -0.293 4.024 4.320 -0.005 0.000 0.442 1020 K C 0.550 177.026 176.600 -0.207 0.000 0.533 1020 K CA 2.258 58.332 56.287 -0.356 0.000 1.573 1020 K CB -1.262 30.690 32.500 -0.912 0.000 0.795 1020 K HN 0.711 nan 8.250 nan 0.000 1.113 1021 D N 0.148 120.460 120.400 -0.146 0.000 2.469 1021 D HA 0.247 4.884 4.640 -0.005 0.000 0.215 1021 D C 0.024 176.272 176.300 -0.088 0.000 1.154 1021 D CA -0.023 53.925 54.000 -0.086 0.000 0.832 1021 D CB 0.089 40.856 40.800 -0.056 0.000 1.008 1021 D HN 0.407 nan 8.370 nan 0.000 0.506 1022 I N 1.017 121.582 120.570 -0.008 0.000 2.330 1022 I HA 0.223 4.390 4.170 -0.005 0.000 0.289 1022 I C -0.012 176.066 176.117 -0.065 0.000 1.001 1022 I CA -0.921 60.350 61.300 -0.048 0.000 1.193 1022 I CB 1.711 39.783 38.000 0.119 0.000 1.345 1022 I HN -0.180 nan 8.210 nan 0.000 0.461 1023 K N 6.547 126.871 120.400 -0.125 0.000 2.183 1023 K HA 0.615 4.932 4.320 -0.005 0.000 0.274 1023 K C -1.406 175.127 176.600 -0.110 0.000 1.009 1023 K CA -0.442 55.766 56.287 -0.131 0.000 0.888 1023 K CB 1.578 34.017 32.500 -0.101 0.000 1.078 1023 K HN 0.402 nan 8.250 nan 0.000 0.459 1024 V N 3.551 123.380 119.914 -0.142 0.000 2.444 1024 V HA 0.296 4.412 4.120 -0.005 0.000 0.294 1024 V C -0.686 175.458 176.094 0.083 0.000 1.022 1024 V CA -0.763 61.479 62.300 -0.097 0.000 0.850 1024 V CB 1.752 33.356 31.823 -0.364 0.000 0.992 1024 V HN 0.838 nan 8.190 nan 0.000 0.426 1025 T N 5.864 120.543 114.554 0.209 0.000 2.809 1025 T HA 0.457 4.804 4.350 -0.005 0.000 0.284 1025 T C -0.476 174.393 174.700 0.280 0.000 0.992 1025 T CA -0.373 61.851 62.100 0.207 0.000 0.957 1025 T CB 1.419 70.349 68.868 0.103 0.000 0.942 1025 T HN 0.443 nan 8.240 nan 0.000 0.439 1026 L N 4.266 125.626 121.223 0.228 0.000 2.477 1026 L HA 0.323 4.660 4.340 -0.005 0.000 0.272 1026 L C 0.378 177.195 176.870 -0.088 0.000 1.157 1026 L CA 0.325 55.121 54.840 -0.073 0.000 0.889 1026 L CB 0.049 42.124 42.059 0.027 0.000 1.158 1026 L HN 0.658 nan 8.230 nan 0.000 0.473 1027 I N 3.275 123.738 120.570 -0.178 0.000 4.187 1027 I HA 0.330 4.497 4.170 -0.005 0.000 0.326 1027 I C 0.273 176.328 176.117 -0.104 0.000 1.302 1027 I CA 0.317 61.562 61.300 -0.092 0.000 1.196 1027 I CB 0.178 38.152 38.000 -0.044 0.000 1.095 1027 I HN 0.802 nan 8.210 nan 0.000 0.411 1028 E N -1.290 118.809 120.200 -0.169 0.000 2.396 1028 E HA 0.381 4.727 4.350 -0.005 0.000 0.280 1028 E C -1.441 175.062 176.600 -0.162 0.000 1.065 1028 E CA -0.448 55.876 56.400 -0.127 0.000 0.831 1028 E CB 1.416 31.059 29.700 -0.094 0.000 1.272 1028 E HN -0.136 nan 8.360 nan 0.000 0.443 1029 T N 2.114 116.607 114.554 -0.102 0.000 3.011 1029 T HA 0.300 4.647 4.350 -0.005 0.000 0.303 1029 T C -1.354 173.310 174.700 -0.060 0.000 0.997 1029 T CA -0.655 61.393 62.100 -0.086 0.000 1.007 1029 T CB 1.343 70.183 68.868 -0.047 0.000 1.017 1029 T HN 0.418 nan 8.240 nan 0.000 0.443 1030 E N 3.180 123.345 120.200 -0.059 0.000 2.185 1030 E HA 0.497 4.844 4.350 -0.005 0.000 0.261 1030 E C -1.348 175.210 176.600 -0.070 0.000 0.879 1030 E CA -0.858 55.513 56.400 -0.049 0.000 0.756 1030 E CB 1.148 30.831 29.700 -0.028 0.000 1.152 1030 E HN 0.393 nan 8.360 nan 0.000 0.416 1031 L N 5.618 126.790 121.223 -0.086 0.000 2.289 1031 L HA 0.502 4.838 4.340 -0.005 0.000 0.285 1031 L C -1.661 175.098 176.870 -0.184 0.000 1.049 1031 L CA -0.127 54.637 54.840 -0.126 0.000 0.804 1031 L CB 0.900 42.906 42.059 -0.088 0.000 1.195 1031 L HN 0.603 nan 8.230 nan 0.000 0.428 1032 L N 3.583 124.616 121.223 -0.316 0.000 2.277 1032 L HA 0.723 5.060 4.340 -0.005 0.000 0.254 1032 L C 1.316 178.010 176.870 -0.293 0.000 1.044 1032 L CA 0.010 54.626 54.840 -0.373 0.000 0.842 1032 L CB 1.324 42.947 42.059 -0.727 0.000 1.422 1032 L HN 0.684 nan 8.230 nan 0.000 0.422 1033 A N -0.077 122.630 122.820 -0.188 0.000 1.873 1033 A HA -0.212 4.105 4.320 -0.005 0.000 0.219 1033 A C 1.355 178.880 177.584 -0.097 0.000 1.269 1033 A CA 2.283 54.264 52.037 -0.092 0.000 0.671 1033 A CB -0.557 18.437 19.000 -0.010 0.000 0.842 1033 A HN 0.803 nan 8.150 nan 0.000 0.460 1034 E N -2.231 117.945 120.200 -0.039 0.000 2.624 1034 E HA 0.358 4.705 4.350 -0.005 0.000 0.210 1034 E C -0.936 175.597 176.600 -0.112 0.000 0.997 1034 E CA -0.154 56.180 56.400 -0.111 0.000 0.999 1034 E CB 0.419 30.091 29.700 -0.047 0.000 1.040 1034 E HN 0.790 nan 8.360 nan 0.000 0.469 1035 Y N -3.377 116.873 120.300 -0.082 0.000 2.702 1035 Y HA 0.555 5.101 4.550 -0.006 0.000 0.336 1035 Y C -1.488 174.437 175.900 0.042 0.000 1.203 1035 Y CA -1.445 56.650 58.100 -0.008 0.000 1.072 1035 Y CB 0.779 39.432 38.460 0.322 0.000 1.327 1035 Y HN -0.281 nan 8.280 nan 0.000 0.456 1036 V N 2.835 122.874 119.914 0.209 0.000 2.735 1036 V HA 0.534 4.651 4.120 -0.005 0.000 0.310 1036 V C -0.529 175.700 176.094 0.224 0.000 1.061 1036 V CA -0.896 61.455 62.300 0.085 0.000 0.913 1036 V CB 2.015 33.839 31.823 0.001 0.000 1.005 1036 V HN 0.729 nan 8.190 nan 0.000 0.428 1037 I N 3.910 124.537 120.570 0.094 0.000 2.355 1037 I HA 0.507 4.674 4.170 -0.005 0.000 0.288 1037 I C 0.024 176.055 176.117 -0.143 0.000 0.999 1037 I CA -0.441 60.824 61.300 -0.059 0.000 1.163 1037 I CB 1.301 39.240 38.000 -0.102 0.000 1.316 1037 I HN 0.472 nan 8.210 nan 0.000 0.454 1038 R N 4.286 124.673 120.500 -0.188 0.000 2.295 1038 R HA 0.481 4.818 4.340 -0.005 0.000 0.324 1038 R C -0.704 175.375 176.300 -0.369 0.000 0.968 1038 R CA -0.515 55.417 56.100 -0.280 0.000 0.837 1038 R CB 1.843 31.997 30.300 -0.244 0.000 1.133 1038 R HN 0.467 nan 8.270 nan 0.000 0.450 1039 T N 3.964 118.252 114.554 -0.443 0.000 2.795 1039 T HA 0.475 4.822 4.350 -0.005 0.000 0.282 1039 T C -0.625 173.785 174.700 -0.484 0.000 0.980 1039 T CA -0.189 61.731 62.100 -0.299 0.000 1.012 1039 T CB 0.490 69.260 68.868 -0.163 0.000 0.936 1039 T HN 0.223 nan 8.240 nan 0.000 0.457 1040 F N 0.928 120.932 119.950 0.090 0.000 2.579 1040 F HA 0.682 5.206 4.527 -0.006 0.000 0.324 1040 F C 0.229 176.098 175.800 0.115 0.000 1.058 1040 F CA -1.306 56.767 58.000 0.121 0.000 0.944 1040 F CB 1.544 40.659 39.000 0.192 0.000 1.245 1040 F HN 0.559 nan 8.300 nan 0.000 0.477 1041 A N 2.107 125.097 122.820 0.283 0.000 2.277 1041 A HA 0.713 5.030 4.320 -0.005 0.000 0.318 1041 A C -1.271 176.449 177.584 0.227 0.000 1.339 1041 A CA -0.558 51.601 52.037 0.204 0.000 0.875 1041 A CB 0.148 19.227 19.000 0.132 0.000 1.158 1041 A HN 0.508 nan 8.150 nan 0.000 0.514 1042 V N 2.818 122.896 119.914 0.274 0.000 2.483 1042 V HA 0.495 4.611 4.120 -0.005 0.000 0.295 1042 V C -0.058 176.251 176.094 0.358 0.000 1.035 1042 V CA -0.388 62.088 62.300 0.293 0.000 0.896 1042 V CB 1.385 33.451 31.823 0.404 0.000 0.986 1042 V HN 0.953 nan 8.190 nan 0.000 0.447 1043 E N 2.537 122.813 120.200 0.125 0.000 2.340 1043 E HA 0.604 4.951 4.350 -0.005 0.000 0.273 1043 E C -1.196 175.160 176.600 -0.406 0.000 0.891 1043 E CA -1.071 55.310 56.400 -0.033 0.000 0.757 1043 E CB 3.003 32.704 29.700 0.002 0.000 1.231 1043 E HN 0.548 nan 8.360 nan 0.000 0.439 1044 K N 0.778 120.786 120.400 -0.652 0.000 2.207 1044 K HA 0.584 4.901 4.320 -0.005 0.000 0.255 1044 K C -0.494 175.926 176.600 -0.301 0.000 0.941 1044 K CA -0.448 55.413 56.287 -0.709 0.000 0.825 1044 K CB 1.184 32.941 32.500 -1.239 0.000 1.119 1044 K HN 0.483 nan 8.250 nan 0.000 0.430 1045 R N 1.526 121.901 120.500 -0.208 0.000 2.489 1045 R HA 0.365 4.702 4.340 -0.005 0.000 0.287 1045 R C 1.194 177.453 176.300 -0.069 0.000 1.053 1045 R CA 0.566 56.601 56.100 -0.109 0.000 1.036 1045 R CB -1.076 29.173 30.300 -0.085 0.000 0.966 1045 R HN 1.265 nan 8.270 nan 0.000 0.432 1046 G N 0.189 108.968 108.800 -0.035 0.000 2.184 1046 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.264 1046 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.264 1046 G C 0.143 175.056 174.900 0.022 0.000 0.975 1046 G CA 0.414 45.511 45.100 -0.004 0.000 0.642 1046 G HN 1.395 nan 8.290 nan 0.000 0.536 1047 V N 0.928 120.857 119.914 0.025 0.000 2.328 1047 V HA 0.651 4.768 4.120 -0.005 0.000 0.278 1047 V C 0.865 177.021 176.094 0.103 0.000 1.021 1047 V CA 0.092 62.449 62.300 0.095 0.000 0.838 1047 V CB 0.628 32.558 31.823 0.180 0.000 0.999 1047 V HN 0.780 nan 8.190 nan 0.000 0.447 1048 H N 3.181 122.307 119.070 0.094 0.000 3.198 1048 H HA 0.648 5.201 4.556 -0.005 0.000 0.255 1048 H C 0.134 175.530 175.328 0.114 0.000 1.729 1048 H CA 0.413 56.512 56.048 0.084 0.000 1.495 1048 H CB 0.005 29.803 29.762 0.061 0.000 1.807 1048 H HN 0.810 nan 8.280 nan 0.000 0.554 1049 E N 1.293 121.587 120.200 0.158 0.000 2.390 1049 E HA 0.559 4.906 4.350 -0.005 0.000 0.280 1049 E C -1.794 174.946 176.600 0.234 0.000 0.992 1049 E CA -0.658 55.856 56.400 0.192 0.000 0.790 1049 E CB 1.995 31.844 29.700 0.248 0.000 1.248 1049 E HN 0.539 nan 8.360 nan 0.000 0.447 1050 I N 3.333 124.018 120.570 0.191 0.000 2.468 1050 I HA 0.437 4.604 4.170 -0.005 0.000 0.285 1050 I C -0.548 175.673 176.117 0.173 0.000 1.039 1050 I CA -0.678 60.739 61.300 0.195 0.000 1.074 1050 I CB 1.773 39.849 38.000 0.127 0.000 1.228 1050 I HN 0.318 nan 8.210 nan 0.000 0.436 1051 R N 4.328 124.959 120.500 0.219 0.000 2.460 1051 R HA 0.415 4.752 4.340 -0.005 0.000 0.303 1051 R C -0.502 175.896 176.300 0.163 0.000 0.968 1051 R CA -0.801 55.377 56.100 0.130 0.000 0.889 1051 R CB 2.361 32.676 30.300 0.025 0.000 1.123 1051 R HN 0.536 nan 8.270 nan 0.000 0.455 1052 E N 3.916 124.189 120.200 0.122 0.000 2.130 1052 E HA 0.229 4.576 4.350 -0.005 0.000 0.284 1052 E C -0.890 175.810 176.600 0.167 0.000 1.018 1052 E CA -0.309 56.176 56.400 0.142 0.000 0.817 1052 E CB 0.697 30.456 29.700 0.098 0.000 1.078 1052 E HN 0.432 nan 8.360 nan 0.000 0.396 1053 I N 4.825 125.547 120.570 0.254 0.000 2.418 1053 I HA 0.374 4.540 4.170 -0.005 0.000 0.287 1053 I C -0.010 176.310 176.117 0.339 0.000 1.008 1053 I CA -0.722 60.753 61.300 0.291 0.000 1.104 1053 I CB 1.763 39.984 38.000 0.370 0.000 1.264 1053 I HN 0.350 nan 8.210 nan 0.000 0.438 1054 R N 4.695 125.335 120.500 0.233 0.000 2.407 1054 R HA 0.386 4.723 4.340 -0.005 0.000 0.303 1054 R C -0.611 175.747 176.300 0.097 0.000 0.981 1054 R CA -0.667 55.478 56.100 0.074 0.000 0.905 1054 R CB 2.012 32.190 30.300 -0.203 0.000 1.099 1054 R HN 0.550 nan 8.270 nan 0.000 0.459 1055 Q N 3.641 123.471 119.800 0.050 0.000 2.325 1055 Q HA 0.237 4.573 4.340 -0.005 0.000 0.262 1055 Q C -1.418 174.533 176.000 -0.080 0.000 0.968 1055 Q CA -0.482 55.380 55.803 0.097 0.000 0.877 1055 Q CB 0.791 29.606 28.738 0.128 0.000 1.253 1055 Q HN 0.438 nan 8.270 nan 0.000 0.448 1056 F N 3.630 123.654 119.950 0.124 0.000 2.313 1056 F HA 0.193 4.717 4.527 -0.005 0.000 0.369 1056 F C 0.197 176.269 175.800 0.454 0.000 1.109 1056 F CA -0.698 57.450 58.000 0.246 0.000 1.132 1056 F CB 0.585 39.539 39.000 -0.077 0.000 1.291 1056 F HN 0.540 nan 8.300 nan 0.000 0.496 1057 H N 4.914 124.215 119.070 0.385 0.000 2.787 1057 H HA 0.169 4.721 4.556 -0.006 0.000 0.275 1057 H C -1.074 174.377 175.328 0.205 0.000 1.183 1057 H CA -1.532 54.639 56.048 0.206 0.000 1.290 1057 H CB -0.009 29.771 29.762 0.030 0.000 1.438 1057 H HN 0.401 nan 8.280 nan 0.000 0.487 1058 F N 4.711 124.698 119.950 0.062 0.000 2.471 1058 F HA 0.128 4.652 4.527 -0.005 0.000 0.365 1058 F C 1.116 176.908 175.800 -0.013 0.000 1.095 1058 F CA 0.076 57.867 58.000 -0.349 0.000 1.174 1058 F CB 0.752 39.160 39.000 -0.986 0.000 1.105 1058 F HN 0.535 nan 8.300 nan 0.000 0.535 1059 T N 0.621 114.829 114.554 -0.577 0.000 3.069 1059 T HA 0.181 4.528 4.350 -0.005 0.000 0.252 1059 T C 1.588 175.965 174.700 -0.538 0.000 1.053 1059 T CA 0.404 62.226 62.100 -0.463 0.000 0.964 1059 T CB 0.083 68.700 68.868 -0.418 0.000 1.005 1059 T HN 0.627 nan 8.240 nan 0.000 0.532 1060 G N 0.266 108.377 108.800 -1.147 0.000 3.181 1060 G HA2 0.126 4.083 3.960 -0.005 0.000 0.219 1060 G HA3 0.126 4.083 3.960 -0.005 0.000 0.219 1060 G C -0.069 174.670 174.900 -0.269 0.000 1.182 1060 G CA -0.630 44.022 45.100 -0.747 0.000 0.791 1060 G HN 0.481 nan 8.290 nan 0.000 0.537 1061 W N 2.757 123.921 121.300 -0.228 0.000 2.331 1061 W HA 0.362 5.019 4.660 -0.005 0.000 0.306 1061 W C -2.025 174.449 176.519 -0.075 0.000 1.162 1061 W CA -2.736 54.617 57.345 0.013 0.000 1.232 1061 W CB 1.368 30.900 29.460 0.120 0.000 1.235 1061 W HN 0.022 nan 8.180 nan 0.000 0.479 1062 P HA -0.085 nan 4.420 nan 0.000 0.267 1062 P C 0.536 177.899 177.300 0.105 0.000 1.200 1062 P CA 0.303 63.394 63.100 -0.015 0.000 0.772 1062 P CB 1.142 32.674 31.700 -0.281 0.000 0.855 1063 D N -0.122 120.342 120.400 0.107 0.000 2.271 1063 D HA -0.139 4.498 4.640 -0.005 0.000 0.207 1063 D C 0.724 177.174 176.300 0.249 0.000 0.983 1063 D CA 1.476 55.594 54.000 0.198 0.000 0.878 1063 D CB -0.033 40.926 40.800 0.265 0.000 0.920 1063 D HN 0.581 nan 8.370 nan 0.000 0.479 1064 H N -4.056 115.062 119.070 0.080 0.000 3.046 1064 H HA 0.485 5.039 4.556 -0.005 0.000 0.361 1064 H C 0.794 176.161 175.328 0.065 0.000 1.235 1064 H CA -0.389 55.696 56.048 0.063 0.000 1.146 1064 H CB 0.729 30.506 29.762 0.024 0.000 1.859 1064 H HN 0.052 nan 8.280 nan 0.000 0.548 1065 G N 0.377 109.192 108.800 0.026 0.000 2.552 1065 G HA2 -0.078 3.879 3.960 -0.005 0.000 0.265 1065 G HA3 -0.078 3.879 3.960 -0.005 0.000 0.265 1065 G C -0.266 174.626 174.900 -0.014 0.000 1.234 1065 G CA 1.314 46.390 45.100 -0.039 0.000 0.944 1065 G HN 1.528 nan 8.290 nan 0.000 0.568 1066 V N -3.624 116.140 119.914 -0.249 0.000 3.141 1066 V HA 0.853 4.970 4.120 -0.005 0.000 0.312 1066 V C -2.551 173.007 176.094 -0.894 0.000 1.157 1066 V CA -1.971 59.912 62.300 -0.696 0.000 1.041 1066 V CB 1.645 33.052 31.823 -0.693 0.000 1.071 1066 V HN 0.774 nan 8.190 nan 0.000 0.441 1067 P HA 0.050 nan 4.420 nan 0.000 0.265 1067 P C -0.271 176.853 177.300 -0.293 0.000 1.187 1067 P CA 0.334 63.018 63.100 -0.694 0.000 0.766 1067 P CB 0.111 31.433 31.700 -0.629 0.000 0.820 1068 Y N 3.084 123.203 120.300 -0.302 0.000 2.293 1068 Y HA -0.085 4.463 4.550 -0.002 0.000 0.291 1068 Y C 0.467 176.141 175.900 -0.378 0.000 1.137 1068 Y CA 1.527 59.430 58.100 -0.329 0.000 1.202 1068 Y CB -0.085 38.152 38.460 -0.372 0.000 0.990 1068 Y HN 0.364 nan 8.280 nan 0.000 0.537 1069 H N -0.968 118.047 119.070 -0.092 0.000 2.589 1069 H HA 0.549 5.102 4.556 -0.005 0.000 0.351 1069 H C 0.567 175.928 175.328 0.055 0.000 1.074 1069 H CA -0.098 55.873 56.048 -0.128 0.000 1.203 1069 H CB 1.930 31.584 29.762 -0.180 0.000 1.558 1069 H HN 0.087 nan 8.280 nan 0.000 0.522 1070 A N 2.530 125.464 122.820 0.189 0.000 2.206 1070 A HA -0.065 4.252 4.320 -0.005 0.000 0.211 1070 A C 1.904 179.547 177.584 0.098 0.000 1.158 1070 A CA 1.002 53.130 52.037 0.152 0.000 0.761 1070 A CB -0.442 18.457 19.000 -0.169 0.000 0.801 1070 A HN 0.718 nan 8.150 nan 0.000 0.473 1071 T N 0.231 114.844 114.554 0.098 0.000 2.653 1071 T HA -0.208 4.139 4.350 -0.005 0.000 0.268 1071 T C 1.974 176.754 174.700 0.133 0.000 1.035 1071 T CA 1.872 64.013 62.100 0.069 0.000 1.154 1071 T CB -0.703 68.170 68.868 0.009 0.000 0.862 1071 T HN 0.574 nan 8.240 nan 0.000 0.441 1072 G N 1.030 109.957 108.800 0.212 0.000 2.421 1072 G HA2 -0.119 3.837 3.960 -0.005 0.000 0.216 1072 G HA3 -0.119 3.837 3.960 -0.005 0.000 0.216 1072 G C 1.506 176.637 174.900 0.384 0.000 1.171 1072 G CA 0.738 46.048 45.100 0.350 0.000 0.775 1072 G HN 0.429 nan 8.290 nan 0.000 0.543 1073 L N 0.385 121.711 121.223 0.172 0.000 2.141 1073 L HA 0.184 4.521 4.340 -0.005 0.000 0.209 1073 L C 2.624 179.514 176.870 0.033 0.000 1.094 1073 L CA 1.107 55.830 54.840 -0.195 0.000 0.763 1073 L CB -0.276 41.650 42.059 -0.221 0.000 0.908 1073 L HN 0.184 nan 8.230 nan 0.000 0.437 1074 L N -1.106 120.145 121.223 0.048 0.000 2.056 1074 L HA -0.100 4.237 4.340 -0.005 0.000 0.207 1074 L C 2.481 179.388 176.870 0.061 0.000 1.078 1074 L CA 1.266 56.115 54.840 0.015 0.000 0.749 1074 L CB -1.308 40.742 42.059 -0.014 0.000 0.901 1074 L HN 0.438 nan 8.230 nan 0.000 0.433 1075 G N -0.347 108.532 108.800 0.130 0.000 2.418 1075 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.217 1075 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.217 1075 G C 1.485 176.476 174.900 0.152 0.000 1.158 1075 G CA 0.607 45.807 45.100 0.167 0.000 0.771 1075 G HN 0.296 nan 8.290 nan 0.000 0.545 1076 F N 1.497 121.425 119.950 -0.038 0.000 2.095 1076 F HA -0.126 4.397 4.527 -0.006 0.000 0.298 1076 F C 2.687 178.398 175.800 -0.147 0.000 1.104 1076 F CA 1.560 59.400 58.000 -0.268 0.000 1.232 1076 F CB -0.345 38.551 39.000 -0.173 0.000 0.987 1076 F HN 0.011 nan 8.300 nan 0.000 0.475 1077 V N 1.162 121.080 119.914 0.008 0.000 2.287 1077 V HA -0.305 3.812 4.120 -0.005 0.000 0.248 1077 V C 2.629 178.630 176.094 -0.155 0.000 1.053 1077 V CA 2.145 64.400 62.300 -0.075 0.000 1.027 1077 V CB -0.760 31.011 31.823 -0.087 0.000 0.646 1077 V HN 0.280 nan 8.190 nan 0.000 0.447 1078 R N -0.238 120.204 120.500 -0.097 0.000 2.120 1078 R HA -0.179 4.158 4.340 -0.005 0.000 0.234 1078 R C 2.312 178.559 176.300 -0.087 0.000 1.123 1078 R CA 1.552 57.607 56.100 -0.075 0.000 0.975 1078 R CB -0.385 29.900 30.300 -0.024 0.000 0.866 1078 R HN 0.562 nan 8.270 nan 0.000 0.446 1079 Q N 0.505 120.234 119.800 -0.117 0.000 2.079 1079 Q HA -0.066 4.271 4.340 -0.005 0.000 0.200 1079 Q C 2.017 177.876 176.000 -0.235 0.000 0.974 1079 Q CA 1.328 57.089 55.803 -0.071 0.000 0.840 1079 Q CB -0.038 28.690 28.738 -0.016 0.000 0.898 1079 Q HN 0.060 nan 8.270 nan 0.000 0.430 1080 V N 0.655 120.225 119.914 -0.573 0.000 2.295 1080 V HA -0.262 3.855 4.120 -0.005 0.000 0.246 1080 V C 2.140 177.987 176.094 -0.412 0.000 1.049 1080 V CA 2.158 63.912 62.300 -0.911 0.000 1.024 1080 V CB -0.503 30.767 31.823 -0.922 0.000 0.648 1080 V HN 0.332 nan 8.190 nan 0.000 0.447 1081 K N 0.801 121.068 120.400 -0.222 0.000 2.032 1081 K HA -0.180 4.137 4.320 -0.005 0.000 0.209 1081 K C 2.475 179.034 176.600 -0.068 0.000 1.048 1081 K CA 1.889 58.114 56.287 -0.103 0.000 0.927 1081 K CB -0.379 32.075 32.500 -0.075 0.000 0.712 1081 K HN 0.644 nan 8.250 nan 0.000 0.441 1082 S N 1.100 116.765 115.700 -0.059 0.000 2.355 1082 S HA -0.132 4.335 4.470 -0.005 0.000 0.222 1082 S C 1.821 176.431 174.600 0.016 0.000 1.031 1082 S CA 1.010 59.203 58.200 -0.011 0.000 0.993 1082 S CB -0.165 63.040 63.200 0.009 0.000 0.859 1082 S HN 0.192 nan 8.310 nan 0.000 0.453 1083 K N 1.414 121.834 120.400 0.033 0.000 2.217 1083 K HA 0.176 4.492 4.320 -0.005 0.000 0.202 1083 K C 0.271 176.932 176.600 0.101 0.000 1.051 1083 K CA 0.472 56.829 56.287 0.116 0.000 0.952 1083 K CB -0.149 32.527 32.500 0.294 0.000 0.736 1083 K HN 0.261 nan 8.250 nan 0.000 0.453 1084 S N 3.120 118.833 115.700 0.022 0.000 2.465 1084 S HA 0.130 4.597 4.470 -0.005 0.000 0.280 1084 S C -2.391 172.228 174.600 0.032 0.000 1.232 1084 S CA -1.021 57.195 58.200 0.026 0.000 1.066 1084 S CB 0.580 63.757 63.200 -0.039 0.000 0.929 1084 S HN 0.028 nan 8.310 nan 0.000 0.494 1085 P HA 0.101 nan 4.420 nan 0.000 0.262 1085 P C -1.617 175.694 177.300 0.017 0.000 1.199 1085 P CA -1.095 62.021 63.100 0.027 0.000 0.763 1085 P CB 0.083 31.799 31.700 0.026 0.000 0.790 1086 P HA -0.101 nan 4.420 nan 0.000 0.236 1086 P C 0.857 178.148 177.300 -0.014 0.000 1.172 1086 P CA 0.956 64.052 63.100 -0.005 0.000 0.759 1086 P CB 0.384 32.076 31.700 -0.014 0.000 0.843 1087 S N -1.758 113.936 115.700 -0.011 0.000 2.523 1087 S HA 0.396 4.863 4.470 -0.005 0.000 0.217 1087 S C 0.976 175.560 174.600 -0.026 0.000 0.996 1087 S CA -0.179 58.008 58.200 -0.021 0.000 0.921 1087 S CB -0.258 62.930 63.200 -0.020 0.000 0.829 1087 S HN 0.189 nan 8.310 nan 0.000 0.495 1088 A N 0.739 123.549 122.820 -0.016 0.000 2.249 1088 A HA 0.746 5.063 4.320 -0.005 0.000 0.281 1088 A C 0.928 178.497 177.584 -0.026 0.000 1.127 1088 A CA -0.088 51.931 52.037 -0.029 0.000 0.833 1088 A CB -0.558 18.431 19.000 -0.019 0.000 1.140 1088 A HN 0.487 nan 8.150 nan 0.000 0.502 1089 G N -0.754 108.018 108.800 -0.047 0.000 2.570 1089 G HA2 0.472 4.429 3.960 -0.005 0.000 0.276 1089 G HA3 0.472 4.429 3.960 -0.005 0.000 0.276 1089 G C -2.265 172.622 174.900 -0.022 0.000 1.346 1089 G CA -0.859 44.218 45.100 -0.038 0.000 1.034 1089 G HN 0.651 nan 8.290 nan 0.000 0.512 1090 P HA 0.107 nan 4.420 nan 0.000 0.269 1090 P C -0.265 176.967 177.300 -0.113 0.000 1.215 1090 P CA -0.038 63.025 63.100 -0.063 0.000 0.780 1090 P CB 0.801 32.528 31.700 0.044 0.000 0.898 1091 L N 1.903 122.994 121.223 -0.220 0.000 2.360 1091 L HA 0.190 4.527 4.340 -0.005 0.000 0.276 1091 L C 0.447 177.307 176.870 -0.016 0.000 1.121 1091 L CA -0.774 53.999 54.840 -0.111 0.000 0.845 1091 L CB 0.669 42.666 42.059 -0.104 0.000 1.143 1091 L HN 0.122 nan 8.230 nan 0.000 0.452 1092 V N 5.069 124.964 119.914 -0.031 0.000 2.385 1092 V HA 0.233 4.350 4.120 -0.005 0.000 0.269 1092 V C 0.254 176.358 176.094 0.017 0.000 1.043 1092 V CA -0.391 61.893 62.300 -0.027 0.000 0.906 1092 V CB 1.466 33.226 31.823 -0.104 0.000 0.995 1092 V HN 0.433 nan 8.190 nan 0.000 0.467 1093 V N 5.632 125.560 119.914 0.024 0.000 2.513 1093 V HA 0.714 4.830 4.120 -0.005 0.000 0.299 1093 V C -0.486 175.628 176.094 0.034 0.000 1.035 1093 V CA -0.592 61.684 62.300 -0.041 0.000 0.889 1093 V CB 1.720 33.528 31.823 -0.025 0.000 0.988 1093 V HN 1.182 nan 8.190 nan 0.000 0.440 1094 H N 1.713 120.738 119.070 -0.075 0.000 3.064 1094 H HA 0.751 5.304 4.556 -0.005 0.000 0.352 1094 H C -0.346 174.931 175.328 -0.085 0.000 1.260 1094 H CA -0.313 55.685 56.048 -0.083 0.000 1.160 1094 H CB 1.055 30.753 29.762 -0.107 0.000 1.879 1094 H HN 0.768 nan 8.280 nan 0.000 0.544 1095 C N 0.494 119.836 119.300 0.071 0.000 3.612 1095 C HA 0.671 5.128 4.460 -0.005 0.000 0.105 1095 C C 1.838 176.918 174.990 0.149 0.000 2.515 1095 C CA 0.413 59.436 59.018 0.008 0.000 1.830 1095 C CB 0.912 28.578 27.740 -0.123 0.000 3.181 1095 C HN 0.811 nan 8.230 nan 0.000 0.407 1096 S N 0.197 115.939 115.700 0.070 0.000 2.438 1096 S HA 0.288 4.755 4.470 -0.005 0.000 0.220 1096 S C 1.927 176.659 174.600 0.219 0.000 1.045 1096 S CA 1.174 59.464 58.200 0.149 0.000 0.940 1096 S CB -0.676 62.626 63.200 0.171 0.000 0.863 1096 S HN 1.011 nan 8.310 nan 0.000 0.539 1097 A N -0.185 122.703 122.820 0.113 0.000 2.030 1097 A HA 0.505 4.822 4.320 -0.005 0.000 0.215 1097 A C 1.518 179.113 177.584 0.018 0.000 1.164 1097 A CA 1.004 53.099 52.037 0.096 0.000 0.697 1097 A CB -0.792 18.028 19.000 -0.301 0.000 0.827 1097 A HN 1.451 nan 8.150 nan 0.000 0.457 1098 G N -2.250 106.537 108.800 -0.023 0.000 2.203 1098 G HA2 0.170 4.127 3.960 -0.005 0.000 0.231 1098 G HA3 0.170 4.127 3.960 -0.005 0.000 0.231 1098 G C 0.556 175.421 174.900 -0.059 0.000 1.058 1098 G CA 0.821 45.903 45.100 -0.030 0.000 0.781 1098 G HN 1.468 nan 8.290 nan 0.000 0.496 1099 A N -1.419 121.352 122.820 -0.083 0.000 1.786 1099 A HA 0.735 5.052 4.320 -0.005 0.000 0.208 1099 A C 2.208 179.742 177.584 -0.082 0.000 1.787 1099 A CA 1.518 53.507 52.037 -0.080 0.000 1.125 1099 A CB -0.657 18.294 19.000 -0.082 0.000 1.082 1099 A HN 1.593 nan 8.150 nan 0.000 0.534 1100 G N 0.346 109.079 108.800 -0.113 0.000 2.616 1100 G HA2 -0.104 3.853 3.960 -0.005 0.000 0.215 1100 G HA3 -0.104 3.853 3.960 -0.005 0.000 0.215 1100 G C 1.504 176.314 174.900 -0.151 0.000 1.284 1100 G CA 0.922 45.953 45.100 -0.115 0.000 0.823 1100 G HN 0.424 nan 8.290 nan 0.000 0.569 1101 R N -0.262 120.050 120.500 -0.314 0.000 2.148 1101 R HA 0.003 4.340 4.340 -0.005 0.000 0.227 1101 R C 2.812 179.014 176.300 -0.163 0.000 1.103 1101 R CA 1.421 57.246 56.100 -0.457 0.000 0.983 1101 R CB -0.522 29.265 30.300 -0.855 0.000 0.874 1101 R HN 0.296 nan 8.270 nan 0.000 0.451 1102 T N -0.036 114.448 114.554 -0.117 0.000 2.708 1102 T HA -0.108 4.239 4.350 -0.005 0.000 0.266 1102 T C 1.909 176.611 174.700 0.004 0.000 1.037 1102 T CA 1.581 63.660 62.100 -0.036 0.000 1.146 1102 T CB -0.421 68.418 68.868 -0.048 0.000 0.865 1102 T HN 0.537 nan 8.240 nan 0.000 0.435 1103 G N 0.040 108.821 108.800 -0.032 0.000 2.422 1103 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.218 1103 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.218 1103 G C 1.902 176.798 174.900 -0.006 0.000 1.146 1103 G CA 0.967 46.046 45.100 -0.036 0.000 0.769 1103 G HN 0.523 nan 8.290 nan 0.000 0.547 1104 C N -0.168 119.169 119.300 0.061 0.000 2.432 1104 C HA 0.014 4.471 4.460 -0.005 0.000 0.277 1104 C C 2.413 177.461 174.990 0.097 0.000 1.249 1104 C CA 0.758 59.866 59.018 0.150 0.000 1.725 1104 C CB -1.193 26.771 27.740 0.374 0.000 2.028 1104 C HN 0.492 nan 8.230 nan 0.000 0.477 1105 F N 1.853 121.813 119.950 0.017 0.000 2.046 1105 F HA -0.146 4.378 4.527 -0.004 0.000 0.297 1105 F C 2.139 177.870 175.800 -0.115 0.000 1.123 1105 F CA 1.787 59.780 58.000 -0.011 0.000 1.199 1105 F CB -0.559 38.446 39.000 0.008 0.000 0.972 1105 F HN 0.161 nan 8.300 nan 0.000 0.474 1106 I N -0.230 120.194 120.570 -0.243 0.000 2.163 1106 I HA -0.325 3.842 4.170 -0.005 0.000 0.243 1106 I C 2.293 178.147 176.117 -0.438 0.000 1.085 1106 I CA 1.473 62.442 61.300 -0.552 0.000 1.347 1106 I CB -0.825 36.851 38.000 -0.540 0.000 1.044 1106 I HN 0.074 nan 8.210 nan 0.000 0.408 1107 V N 1.149 120.909 119.914 -0.256 0.000 2.343 1107 V HA -0.263 3.854 4.120 -0.005 0.000 0.247 1107 V C 2.326 178.295 176.094 -0.208 0.000 1.051 1107 V CA 1.801 63.994 62.300 -0.179 0.000 1.036 1107 V CB -0.412 31.349 31.823 -0.103 0.000 0.654 1107 V HN 0.335 nan 8.190 nan 0.000 0.451 1108 I N 0.309 120.728 120.570 -0.250 0.000 2.226 1108 I HA -0.248 3.919 4.170 -0.005 0.000 0.245 1108 I C 2.362 178.301 176.117 -0.297 0.000 1.100 1108 I CA 1.967 63.106 61.300 -0.268 0.000 1.374 1108 I CB -0.411 37.429 38.000 -0.266 0.000 1.057 1108 I HN 0.363 nan 8.210 nan 0.000 0.413 1109 D N 1.205 121.351 120.400 -0.423 0.000 2.097 1109 D HA -0.152 4.485 4.640 -0.005 0.000 0.195 1109 D C 2.146 178.370 176.300 -0.127 0.000 0.989 1109 D CA 1.433 55.223 54.000 -0.350 0.000 0.827 1109 D CB -0.018 40.467 40.800 -0.526 0.000 0.966 1109 D HN 0.279 nan 8.370 nan 0.000 0.456 1110 I N -0.114 120.413 120.570 -0.072 0.000 2.202 1110 I HA -0.223 3.943 4.170 -0.005 0.000 0.242 1110 I C 2.259 178.336 176.117 -0.066 0.000 1.091 1110 I CA 0.648 61.969 61.300 0.036 0.000 1.368 1110 I CB -0.233 37.807 38.000 0.067 0.000 1.058 1110 I HN 0.088 nan 8.210 nan 0.000 0.410 1111 M N 0.151 119.685 119.600 -0.111 0.000 2.279 1111 M HA -0.143 4.334 4.480 -0.005 0.000 0.264 1111 M C 2.361 178.555 176.300 -0.177 0.000 1.062 1111 M CA 1.638 56.856 55.300 -0.136 0.000 1.099 1111 M CB -0.880 31.637 32.600 -0.137 0.000 1.394 1111 M HN 0.300 nan 8.290 nan 0.000 0.426 1112 L N -0.371 120.745 121.223 -0.179 0.000 2.156 1112 L HA -0.199 4.138 4.340 -0.005 0.000 0.208 1112 L C 1.978 178.716 176.870 -0.219 0.000 1.095 1112 L CA 0.758 55.493 54.840 -0.174 0.000 0.770 1112 L CB -0.602 41.365 42.059 -0.154 0.000 0.914 1112 L HN 0.227 nan 8.230 nan 0.000 0.439 1113 D N -0.180 120.059 120.400 -0.268 0.000 2.097 1113 D HA -0.225 4.412 4.640 -0.005 0.000 0.197 1113 D C 2.122 177.915 176.300 -0.845 0.000 0.984 1113 D CA 1.306 55.045 54.000 -0.434 0.000 0.826 1113 D CB -0.049 40.559 40.800 -0.319 0.000 0.973 1113 D HN 0.262 nan 8.370 nan 0.000 0.460 1114 M N 0.502 119.587 119.600 -0.858 0.000 2.132 1114 M HA -0.113 4.364 4.480 -0.005 0.000 0.263 1114 M C 2.037 178.141 176.300 -0.327 0.000 1.065 1114 M CA 1.549 56.411 55.300 -0.730 0.000 1.122 1114 M CB 0.092 32.539 32.600 -0.254 0.000 1.365 1114 M HN -0.019 nan 8.290 nan 0.000 0.411 1115 A N 0.326 123.006 122.820 -0.233 0.000 1.908 1115 A HA -0.216 4.100 4.320 -0.005 0.000 0.218 1115 A C 2.093 179.600 177.584 -0.128 0.000 1.181 1115 A CA 1.993 53.946 52.037 -0.140 0.000 0.627 1115 A CB -0.957 17.970 19.000 -0.120 0.000 0.818 1115 A HN 0.662 nan 8.150 nan 0.000 0.445 1116 E N 0.218 120.320 120.200 -0.164 0.000 2.017 1116 E HA -0.186 4.161 4.350 -0.005 0.000 0.193 1116 E C 2.081 178.624 176.600 -0.095 0.000 0.997 1116 E CA 1.331 57.659 56.400 -0.120 0.000 0.804 1116 E CB -0.157 29.468 29.700 -0.126 0.000 0.757 1116 E HN 0.556 nan 8.360 nan 0.000 0.448 1117 R N 0.055 120.476 120.500 -0.131 0.000 2.307 1117 R HA 0.019 4.356 4.340 -0.005 0.000 0.199 1117 R C 1.354 177.670 176.300 0.026 0.000 1.000 1117 R CA 0.882 56.968 56.100 -0.022 0.000 1.023 1117 R CB 0.178 30.530 30.300 0.087 0.000 0.908 1117 R HN 0.253 nan 8.270 nan 0.000 0.473 1118 E N -2.111 118.083 120.200 -0.011 0.000 2.679 1118 E HA 0.157 4.504 4.350 -0.005 0.000 0.221 1118 E C 0.469 177.071 176.600 0.002 0.000 0.928 1118 E CA 0.302 56.718 56.400 0.026 0.000 1.296 1118 E CB 1.411 31.154 29.700 0.073 0.000 1.235 1118 E HN 0.243 nan 8.360 nan 0.000 0.622 1119 G N 2.018 110.804 108.800 -0.024 0.000 2.179 1119 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.257 1119 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.257 1119 G C -0.094 174.797 174.900 -0.016 0.000 1.010 1119 G CA 0.751 45.839 45.100 -0.021 0.000 0.736 1119 G HN 0.268 nan 8.290 nan 0.000 0.513 1120 V N -0.361 119.543 119.914 -0.017 0.000 2.925 1120 V HA 0.801 4.918 4.120 -0.005 0.000 0.311 1120 V C -0.185 175.899 176.094 -0.016 0.000 1.104 1120 V CA -0.166 62.130 62.300 -0.007 0.000 0.954 1120 V CB 2.478 34.309 31.823 0.013 0.000 1.022 1120 V HN 1.312 nan 8.190 nan 0.000 0.427 1121 V N 1.861 121.769 119.914 -0.010 0.000 2.604 1121 V HA 0.774 4.891 4.120 -0.005 0.000 0.305 1121 V C -0.860 175.248 176.094 0.025 0.000 1.043 1121 V CA -0.425 61.867 62.300 -0.013 0.000 0.888 1121 V CB 1.906 33.705 31.823 -0.040 0.000 0.995 1121 V HN 0.834 nan 8.190 nan 0.000 0.429 1122 D N 2.859 123.286 120.400 0.045 0.000 2.613 1122 D HA 0.446 5.083 4.640 -0.005 0.000 0.312 1122 D C 0.979 177.356 176.300 0.129 0.000 1.202 1122 D CA -0.296 53.765 54.000 0.102 0.000 0.825 1122 D CB 0.682 41.546 40.800 0.106 0.000 1.113 1122 D HN 0.586 nan 8.370 nan 0.000 0.502 1123 I N 0.461 121.098 120.570 0.112 0.000 2.163 1123 I HA -0.293 3.874 4.170 -0.005 0.000 0.243 1123 I C 2.032 178.328 176.117 0.297 0.000 1.085 1123 I CA 1.012 62.367 61.300 0.092 0.000 1.347 1123 I CB -0.350 37.557 38.000 -0.155 0.000 1.044 1123 I HN 0.306 nan 8.210 nan 0.000 0.408 1124 Y N 2.252 122.784 120.300 0.387 0.000 2.081 1124 Y HA -0.320 4.226 4.550 -0.006 0.000 0.280 1124 Y C 2.476 178.620 175.900 0.407 0.000 1.163 1124 Y CA 1.953 60.377 58.100 0.540 0.000 1.135 1124 Y CB -0.385 38.325 38.460 0.417 0.000 0.970 1124 Y HN 0.190 nan 8.280 nan 0.000 0.498 1125 N N -0.854 118.070 118.700 0.373 0.000 2.331 1125 N HA -0.212 4.524 4.740 -0.005 0.000 0.180 1125 N C 2.011 177.589 175.510 0.113 0.000 1.019 1125 N CA 1.176 54.368 53.050 0.237 0.000 0.881 1125 N CB -0.578 38.052 38.487 0.239 0.000 0.972 1125 N HN 0.445 nan 8.380 nan 0.000 0.435 1126 C N 0.803 120.165 119.300 0.103 0.000 2.432 1126 C HA -0.049 4.408 4.460 -0.005 0.000 0.277 1126 C C 2.808 177.795 174.990 -0.006 0.000 1.249 1126 C CA 0.533 59.579 59.018 0.048 0.000 1.725 1126 C CB -0.941 26.819 27.740 0.034 0.000 2.028 1126 C HN 0.161 nan 8.230 nan 0.000 0.477 1127 V N 1.909 121.802 119.914 -0.035 0.000 2.343 1127 V HA -0.189 3.927 4.120 -0.005 0.000 0.247 1127 V C 2.828 178.770 176.094 -0.254 0.000 1.051 1127 V CA 2.258 64.439 62.300 -0.197 0.000 1.036 1127 V CB -1.005 30.586 31.823 -0.387 0.000 0.654 1127 V HN 0.562 nan 8.190 nan 0.000 0.451 1128 R N 0.054 120.449 120.500 -0.175 0.000 2.091 1128 R HA -0.220 4.117 4.340 -0.005 0.000 0.238 1128 R C 2.335 178.637 176.300 0.004 0.000 1.136 1128 R CA 1.915 57.981 56.100 -0.056 0.000 0.959 1128 R CB -0.320 29.994 30.300 0.023 0.000 0.856 1128 R HN 0.474 nan 8.270 nan 0.000 0.437 1129 E N 0.904 121.116 120.200 0.020 0.000 2.072 1129 E HA -0.132 4.214 4.350 -0.005 0.000 0.191 1129 E C 2.174 178.804 176.600 0.049 0.000 0.985 1129 E CA 0.944 57.373 56.400 0.048 0.000 0.801 1129 E CB -0.185 29.547 29.700 0.053 0.000 0.750 1129 E HN 0.387 nan 8.360 nan 0.000 0.452 1130 L N 0.125 121.354 121.223 0.010 0.000 2.046 1130 L HA -0.152 4.185 4.340 -0.005 0.000 0.208 1130 L C 2.642 179.536 176.870 0.040 0.000 1.077 1130 L CA 1.147 55.994 54.840 0.012 0.000 0.747 1130 L CB -0.497 41.537 42.059 -0.041 0.000 0.896 1130 L HN 0.076 nan 8.230 nan 0.000 0.432 1131 R N 0.001 120.509 120.500 0.014 0.000 2.193 1131 R HA -0.124 4.213 4.340 -0.005 0.000 0.229 1131 R C 2.498 178.930 176.300 0.220 0.000 1.110 1131 R CA 1.468 57.615 56.100 0.078 0.000 0.988 1131 R CB -0.188 30.118 30.300 0.011 0.000 0.871 1131 R HN 0.472 nan 8.270 nan 0.000 0.458 1132 S N -0.021 115.791 115.700 0.187 0.000 2.461 1132 S HA 0.011 4.478 4.470 -0.005 0.000 0.228 1132 S C 1.821 176.661 174.600 0.400 0.000 1.005 1132 S CA 0.229 58.572 58.200 0.237 0.000 0.942 1132 S CB 0.145 63.438 63.200 0.155 0.000 0.776 1132 S HN 0.159 nan 8.310 nan 0.000 0.514 1133 R N 0.974 121.652 120.500 0.297 0.000 2.090 1133 R HA 0.354 4.691 4.340 -0.005 0.000 0.219 1133 R C 1.025 177.468 176.300 0.238 0.000 1.100 1133 R CA 0.553 56.786 56.100 0.222 0.000 0.991 1133 R CB -0.256 30.117 30.300 0.122 0.000 0.893 1133 R HN 0.487 nan 8.270 nan 0.000 0.443 1134 R N 0.266 120.854 120.500 0.146 0.000 2.643 1134 R HA 0.208 4.545 4.340 -0.005 0.000 0.269 1134 R C -0.927 175.309 176.300 -0.106 0.000 1.037 1134 R CA -0.524 55.488 56.100 -0.146 0.000 0.894 1134 R CB 1.834 32.071 30.300 -0.106 0.000 1.238 1134 R HN -0.123 nan 8.270 nan 0.000 0.459 1135 V N 2.741 122.482 119.914 -0.287 0.000 2.694 1135 V HA 0.009 4.125 4.120 -0.005 0.000 0.306 1135 V C 0.377 176.477 176.094 0.010 0.000 1.054 1135 V CA -0.268 62.028 62.300 -0.007 0.000 1.161 1135 V CB 0.349 32.239 31.823 0.112 0.000 0.916 1135 V HN 1.023 nan 8.190 nan 0.000 0.490 1136 N N 0.979 119.700 118.700 0.034 0.000 2.686 1136 N HA -0.178 4.559 4.740 -0.005 0.000 0.249 1136 N C 0.065 175.554 175.510 -0.036 0.000 1.082 1136 N CA 0.972 54.015 53.050 -0.013 0.000 0.725 1136 N CB -0.762 37.719 38.487 -0.009 0.000 1.009 1136 N HN 0.732 nan 8.380 nan 0.000 0.545 1137 M N 0.053 119.622 119.600 -0.052 0.000 2.261 1137 M HA -0.000 4.477 4.480 -0.005 0.000 0.350 1137 M C 1.067 177.329 176.300 -0.063 0.000 1.343 1137 M CA 0.481 55.743 55.300 -0.063 0.000 1.003 1137 M CB -0.207 32.350 32.600 -0.071 0.000 1.848 1137 M HN 0.100 nan 8.290 nan 0.000 0.456 1138 V N 3.531 123.438 119.914 -0.011 0.000 5.534 1138 V HA -0.232 3.885 4.120 -0.005 0.000 0.325 1138 V C 1.183 177.356 176.094 0.133 0.000 0.622 1138 V CA 0.569 62.913 62.300 0.073 0.000 1.198 1138 V CB -1.927 29.966 31.823 0.116 0.000 1.407 1138 V HN 1.012 nan 8.190 nan 0.000 0.477 1139 Q N 0.577 120.417 119.800 0.068 0.000 2.369 1139 Q HA -0.001 4.336 4.340 -0.005 0.000 0.206 1139 Q C 1.089 177.153 176.000 0.107 0.000 0.963 1139 Q CA 1.451 57.298 55.803 0.074 0.000 0.894 1139 Q CB 0.409 29.134 28.738 -0.022 0.000 0.965 1139 Q HN 1.068 nan 8.270 nan 0.000 0.475 1140 T N -4.725 109.832 114.554 0.005 0.000 2.883 1140 T HA 0.189 4.536 4.350 -0.005 0.000 0.296 1140 T C 0.459 174.771 174.700 -0.646 0.000 1.117 1140 T CA -0.938 61.052 62.100 -0.184 0.000 1.006 1140 T CB 1.619 70.437 68.868 -0.084 0.000 1.191 1140 T HN -0.064 nan 8.240 nan 0.000 0.508 1141 E N 0.411 120.082 120.200 -0.882 0.000 2.150 1141 E HA -0.175 4.171 4.350 -0.005 0.000 0.193 1141 E C 1.519 177.938 176.600 -0.303 0.000 0.985 1141 E CA 1.263 57.118 56.400 -0.909 0.000 0.814 1141 E CB 0.031 29.460 29.700 -0.451 0.000 0.752 1141 E HN 0.866 nan 8.360 nan 0.000 0.466 1142 E N 0.129 120.223 120.200 -0.177 0.000 2.106 1142 E HA -0.197 4.150 4.350 -0.005 0.000 0.192 1142 E C 2.149 178.759 176.600 0.017 0.000 0.984 1142 E CA 0.907 57.267 56.400 -0.066 0.000 0.806 1142 E CB 0.116 29.796 29.700 -0.033 0.000 0.750 1142 E HN 0.325 nan 8.360 nan 0.000 0.458 1143 Q N -0.733 119.097 119.800 0.050 0.000 2.079 1143 Q HA -0.199 4.138 4.340 -0.005 0.000 0.200 1143 Q C 1.933 178.072 176.000 0.232 0.000 0.974 1143 Q CA 1.439 57.369 55.803 0.211 0.000 0.840 1143 Q CB -0.219 28.629 28.738 0.183 0.000 0.898 1143 Q HN 0.377 nan 8.270 nan 0.000 0.430 1144 Y N 0.722 121.008 120.300 -0.023 0.000 2.181 1144 Y HA -0.237 4.311 4.550 -0.003 0.000 0.288 1144 Y C 1.994 177.881 175.900 -0.022 0.000 1.146 1144 Y CA 1.213 59.344 58.100 0.051 0.000 1.164 1144 Y CB -0.142 38.373 38.460 0.092 0.000 0.982 1144 Y HN -0.147 nan 8.280 nan 0.000 0.515 1145 V N -0.256 119.488 119.914 -0.283 0.000 2.548 1145 V HA -0.244 3.873 4.120 -0.005 0.000 0.249 1145 V C 2.131 178.091 176.094 -0.223 0.000 1.055 1145 V CA 1.700 63.609 62.300 -0.652 0.000 1.065 1145 V CB -1.081 30.374 31.823 -0.613 0.000 0.681 1145 V HN 0.478 nan 8.190 nan 0.000 0.462 1146 F N 0.866 120.715 119.950 -0.168 0.000 2.161 1146 F HA -0.173 4.353 4.527 -0.002 0.000 0.300 1146 F C 2.035 177.789 175.800 -0.077 0.000 1.089 1146 F CA 1.441 59.376 58.000 -0.108 0.000 1.282 1146 F CB -0.280 38.672 39.000 -0.080 0.000 1.010 1146 F HN 0.077 nan 8.300 nan 0.000 0.485 1147 I N -0.419 120.045 120.570 -0.177 0.000 2.286 1147 I HA -0.339 3.828 4.170 -0.005 0.000 0.248 1147 I C 2.203 178.118 176.117 -0.337 0.000 1.115 1147 I CA 1.498 62.626 61.300 -0.287 0.000 1.392 1147 I CB -0.586 37.324 38.000 -0.151 0.000 1.065 1147 I HN 0.151 nan 8.210 nan 0.000 0.418 1148 H N 0.227 119.101 119.070 -0.327 0.000 2.363 1148 H HA -0.126 4.426 4.556 -0.005 0.000 0.301 1148 H C 1.906 177.121 175.328 -0.187 0.000 1.074 1148 H CA 1.346 57.270 56.048 -0.207 0.000 1.354 1148 H CB -0.223 29.453 29.762 -0.145 0.000 1.397 1148 H HN 0.231 nan 8.280 nan 0.000 0.516 1149 D N 0.188 120.520 120.400 -0.114 0.000 2.117 1149 D HA -0.102 4.534 4.640 -0.005 0.000 0.197 1149 D C 2.244 178.405 176.300 -0.231 0.000 0.987 1149 D CA 1.219 55.138 54.000 -0.135 0.000 0.829 1149 D CB -0.272 40.461 40.800 -0.112 0.000 0.961 1149 D HN 0.409 nan 8.370 nan 0.000 0.460 1150 A N 0.777 123.332 122.820 -0.442 0.000 1.873 1150 A HA -0.114 4.202 4.320 -0.005 0.000 0.215 1150 A C 2.368 179.795 177.584 -0.262 0.000 1.186 1150 A CA 0.855 52.632 52.037 -0.433 0.000 0.616 1150 A CB -0.655 17.936 19.000 -0.681 0.000 0.823 1150 A HN 0.175 nan 8.150 nan 0.000 0.442 1151 I N -0.747 119.675 120.570 -0.247 0.000 2.315 1151 I HA -0.184 3.983 4.170 -0.005 0.000 0.248 1151 I C 2.392 178.438 176.117 -0.118 0.000 1.117 1151 I CA 0.925 62.117 61.300 -0.180 0.000 1.404 1151 I CB -0.211 37.670 38.000 -0.197 0.000 1.071 1151 I HN 0.409 nan 8.210 nan 0.000 0.419 1152 L N 1.071 122.238 121.223 -0.093 0.000 2.017 1152 L HA -0.224 4.113 4.340 -0.005 0.000 0.208 1152 L C 2.454 179.294 176.870 -0.051 0.000 1.073 1152 L CA 1.986 56.800 54.840 -0.044 0.000 0.745 1152 L CB -0.689 41.365 42.059 -0.008 0.000 0.894 1152 L HN 0.259 nan 8.230 nan 0.000 0.432 1153 E N -0.424 119.734 120.200 -0.070 0.000 2.058 1153 E HA -0.274 4.073 4.350 -0.005 0.000 0.194 1153 E C 2.090 178.655 176.600 -0.059 0.000 0.997 1153 E CA 1.399 57.764 56.400 -0.059 0.000 0.801 1153 E CB -0.282 29.377 29.700 -0.068 0.000 0.746 1153 E HN 0.622 nan 8.360 nan 0.000 0.450 1154 A N 0.436 123.209 122.820 -0.079 0.000 1.908 1154 A HA -0.229 4.087 4.320 -0.005 0.000 0.218 1154 A C 2.480 180.028 177.584 -0.060 0.000 1.181 1154 A CA 1.636 53.630 52.037 -0.073 0.000 0.627 1154 A CB -0.963 17.979 19.000 -0.097 0.000 0.818 1154 A HN 0.563 nan 8.150 nan 0.000 0.445 1155 C N -0.923 118.341 119.300 -0.059 0.000 2.450 1155 C HA 0.237 4.694 4.460 -0.005 0.000 0.279 1155 C C 1.547 176.518 174.990 -0.032 0.000 1.335 1155 C CA -0.314 58.677 59.018 -0.046 0.000 1.749 1155 C CB -1.474 26.240 27.740 -0.042 0.000 1.963 1155 C HN 0.490 nan 8.230 nan 0.000 0.501 1156 L N 0.000 121.206 121.223 -0.029 0.000 2.949 1156 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 1156 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 1156 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 1156 L HN 0.000 nan 8.230 nan 0.000 0.502