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 2gvd_1_B DATA FIRST_RESID 879 DATA SEQUENCE HQSYDCVCVM FASIPDFKEF YTESDVNKEG LECLRLLNEI IADFDDLLSK DATA SEQUENCE PKFSGVEKIK TIGSTYMAAT GLSAIXXXXX XXXXXRQYMH IGTMVEFAYA DATA SEQUENCE LVGKLDAINK HSFNDFKLRV GINHGPVIAG VIGAQKPQYD IWGNTVNVAS DATA SEQUENCE RMDSTGVLDK IQVTEETSLI LQTLGYTCTC RGIINVKGKG DLKTYFVNT 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 H HA 0.000 nan 4.556 nan 0.000 0.296 879 H C 0.000 175.411 175.328 0.138 0.000 0.993 879 H CA 0.000 56.150 56.048 0.170 0.000 1.023 879 H CB 0.000 29.894 29.762 0.220 0.000 1.292 880 Q N 2.292 122.223 119.800 0.218 0.000 2.169 880 Q HA 0.635 4.974 4.340 -0.001 0.000 0.234 880 Q C -0.741 175.315 176.000 0.093 0.000 0.980 880 Q CA -0.958 54.889 55.803 0.073 0.000 0.941 880 Q CB 1.948 30.671 28.738 -0.025 0.000 1.199 880 Q HN 0.637 nan 8.270 nan 0.000 0.496 881 S N -0.068 115.642 115.700 0.017 0.000 2.519 881 S HA 0.500 4.969 4.470 -0.001 0.000 0.309 881 S C -1.144 173.497 174.600 0.069 0.000 1.100 881 S CA -0.730 57.529 58.200 0.099 0.000 1.059 881 S CB 0.409 63.629 63.200 0.034 0.000 1.008 881 S HN 0.507 nan 8.310 nan 0.000 0.478 882 Y N 1.294 121.606 120.300 0.020 0.000 2.340 882 Y HA 0.420 4.970 4.550 -0.001 0.000 0.327 882 Y C 1.271 177.183 175.900 0.021 0.000 1.321 882 Y CA -1.011 57.102 58.100 0.022 0.000 1.433 882 Y CB 0.669 39.143 38.460 0.024 0.000 1.373 882 Y HN 0.663 nan 8.280 nan 0.000 0.538 883 D N -0.989 119.530 120.400 0.199 0.000 2.454 883 D HA 0.086 4.726 4.640 -0.001 0.000 0.219 883 D C -0.535 175.843 176.300 0.130 0.000 1.081 883 D CA 0.736 54.813 54.000 0.129 0.000 0.867 883 D CB 0.728 41.589 40.800 0.101 0.000 1.054 883 D HN 0.305 nan 8.370 nan 0.000 0.500 884 C N 2.005 121.404 119.300 0.164 0.000 2.919 884 C HA 0.481 4.940 4.460 -0.001 0.000 0.337 884 C C -1.064 174.035 174.990 0.181 0.000 1.039 884 C CA -0.354 58.752 59.018 0.146 0.000 1.373 884 C CB -0.492 27.356 27.740 0.179 0.000 1.843 884 C HN -0.139 nan 8.230 nan 0.000 0.493 885 V N 4.531 124.511 119.914 0.111 0.000 2.588 885 V HA 0.451 4.571 4.120 -0.001 0.000 0.304 885 V C 0.187 176.305 176.094 0.040 0.000 1.042 885 V CA -0.570 61.767 62.300 0.061 0.000 0.877 885 V CB 1.651 33.417 31.823 -0.095 0.000 0.996 885 V HN 0.848 nan 8.190 nan 0.000 0.425 886 C N 6.623 125.942 119.300 0.032 0.000 2.281 886 C HA 0.651 5.111 4.460 -0.001 0.000 0.336 886 C C 0.144 175.091 174.990 -0.070 0.000 1.217 886 C CA -0.249 58.742 59.018 -0.045 0.000 1.730 886 C CB -0.608 27.034 27.740 -0.162 0.000 2.338 886 C HN 0.689 nan 8.230 nan 0.000 0.521 887 V N 8.455 128.338 119.914 -0.051 0.000 2.481 887 V HA 0.491 4.611 4.120 -0.001 0.000 0.286 887 V C 0.187 176.257 176.094 -0.040 0.000 1.042 887 V CA -0.269 61.984 62.300 -0.079 0.000 0.928 887 V CB 1.472 33.285 31.823 -0.017 0.000 0.986 887 V HN 0.924 nan 8.190 nan 0.000 0.462 888 M N 4.686 124.196 119.600 -0.150 0.000 2.518 888 M HA 0.680 5.160 4.480 -0.001 0.000 0.300 888 M C -2.319 173.832 176.300 -0.248 0.000 1.175 888 M CA -0.431 54.827 55.300 -0.070 0.000 0.890 888 M CB 2.361 34.936 32.600 -0.042 0.000 1.710 888 M HN 0.534 nan 8.290 nan 0.000 0.453 889 F N 2.382 122.326 119.950 -0.011 0.000 2.536 889 F HA 0.686 5.212 4.527 -0.001 0.000 0.322 889 F C -0.269 175.537 175.800 0.011 0.000 1.144 889 F CA -0.582 57.417 58.000 -0.001 0.000 0.924 889 F CB 2.283 41.277 39.000 -0.009 0.000 1.181 889 F HN 0.632 nan 8.300 nan 0.000 0.438 890 A N 2.690 125.602 122.820 0.153 0.000 2.586 890 A HA 0.648 4.968 4.320 -0.001 0.000 0.320 890 A C -0.369 177.277 177.584 0.103 0.000 1.281 890 A CA -0.505 51.576 52.037 0.074 0.000 0.775 890 A CB 0.206 19.168 19.000 -0.064 0.000 1.122 890 A HN 0.654 nan 8.150 nan 0.000 0.470 891 S N 1.236 117.002 115.700 0.111 0.000 2.730 891 S HA 0.820 5.290 4.470 -0.001 0.000 0.284 891 S C -0.153 174.493 174.600 0.077 0.000 1.153 891 S CA -0.614 57.646 58.200 0.100 0.000 0.995 891 S CB 1.039 64.302 63.200 0.105 0.000 1.058 891 S HN 0.519 nan 8.310 nan 0.000 0.552 892 I N 1.630 122.242 120.570 0.071 0.000 2.698 892 I HA 0.275 4.445 4.170 -0.001 0.000 0.276 892 I C -1.878 174.338 176.117 0.165 0.000 1.166 892 I CA -1.948 59.406 61.300 0.089 0.000 1.101 892 I CB 1.989 39.971 38.000 -0.029 0.000 1.305 892 I HN 0.538 nan 8.210 nan 0.000 0.526 893 P HA -0.138 nan 4.420 nan 0.000 0.228 893 P C 0.453 177.885 177.300 0.220 0.000 1.151 893 P CA 1.240 64.440 63.100 0.166 0.000 0.770 893 P CB 0.324 32.096 31.700 0.119 0.000 0.786 894 D N -1.436 119.142 120.400 0.296 0.000 2.347 894 D HA -0.041 4.598 4.640 -0.001 0.000 0.213 894 D C 1.554 178.186 176.300 0.553 0.000 0.985 894 D CA 0.313 54.533 54.000 0.366 0.000 0.879 894 D CB -0.368 40.672 40.800 0.401 0.000 0.919 894 D HN 0.175 nan 8.370 nan 0.000 0.526 895 F N 2.347 122.520 119.950 0.372 0.000 2.128 895 F HA -0.046 4.480 4.527 -0.001 0.000 0.295 895 F C 2.325 178.346 175.800 0.369 0.000 1.100 895 F CA 1.050 59.274 58.000 0.374 0.000 1.260 895 F CB 0.051 39.088 39.000 0.063 0.000 1.009 895 F HN -0.295 nan 8.300 nan 0.000 0.476 896 K N 0.619 121.212 120.400 0.322 0.000 2.127 896 K HA -0.292 4.027 4.320 -0.001 0.000 0.208 896 K C 2.003 178.694 176.600 0.152 0.000 1.047 896 K CA 2.157 58.569 56.287 0.208 0.000 0.927 896 K CB -0.311 32.298 32.500 0.182 0.000 0.716 896 K HN 0.643 nan 8.250 nan 0.000 0.450 897 E N -0.657 119.636 120.200 0.155 0.000 2.112 897 E HA -0.183 4.166 4.350 -0.001 0.000 0.190 897 E C 1.978 178.623 176.600 0.074 0.000 0.979 897 E CA 0.683 57.146 56.400 0.105 0.000 0.814 897 E CB -0.540 29.224 29.700 0.108 0.000 0.762 897 E HN 0.312 nan 8.360 nan 0.000 0.460 898 F N 1.712 121.635 119.950 -0.046 0.000 2.134 898 F HA -0.093 4.433 4.527 -0.001 0.000 0.299 898 F C 0.823 176.510 175.800 -0.188 0.000 1.097 898 F CA 0.551 58.484 58.000 -0.110 0.000 1.264 898 F CB -0.310 38.659 39.000 -0.052 0.000 1.001 898 F HN 0.027 nan 8.300 nan 0.000 0.479 899 Y N 1.805 121.849 120.300 -0.426 0.000 2.620 899 Y HA 0.296 4.846 4.550 -0.001 0.000 0.330 899 Y C -0.010 175.729 175.900 -0.268 0.000 1.186 899 Y CA 0.448 58.312 58.100 -0.393 0.000 1.467 899 Y CB 0.157 38.477 38.460 -0.233 0.000 1.262 899 Y HN -0.009 nan 8.280 nan 0.000 0.550 900 T N 6.206 120.254 114.554 -0.844 0.000 3.395 900 T HA 0.231 4.580 4.350 -0.001 0.000 0.330 900 T C -1.303 173.010 174.700 -0.646 0.000 1.076 900 T CA -0.812 60.907 62.100 -0.635 0.000 1.070 900 T CB 0.454 69.081 68.868 -0.402 0.000 1.119 900 T HN 0.738 nan 8.240 nan 0.000 0.462 901 E N 3.487 123.371 120.200 -0.526 0.000 1.979 901 E HA 0.294 4.643 4.350 -0.001 0.000 0.285 901 E C 0.465 176.945 176.600 -0.200 0.000 1.188 901 E CA -0.416 55.783 56.400 -0.335 0.000 1.214 901 E CB 0.290 29.860 29.700 -0.217 0.000 1.210 901 E HN 0.649 nan 8.360 nan 0.000 0.477 902 S N 0.331 115.916 115.700 -0.191 0.000 2.713 902 S HA 0.116 4.586 4.470 -0.001 0.000 0.283 902 S C 0.915 175.459 174.600 -0.094 0.000 1.161 902 S CA -0.842 57.280 58.200 -0.130 0.000 0.999 902 S CB 1.885 65.005 63.200 -0.133 0.000 1.039 902 S HN 0.329 nan 8.310 nan 0.000 0.548 903 D N 0.148 120.506 120.400 -0.069 0.000 2.178 903 D HA -0.096 4.543 4.640 -0.001 0.000 0.202 903 D C 1.696 177.969 176.300 -0.044 0.000 0.974 903 D CA 0.886 54.856 54.000 -0.049 0.000 0.841 903 D CB -0.034 40.742 40.800 -0.039 0.000 0.953 903 D HN 0.379 nan 8.370 nan 0.000 0.478 904 V N 1.795 121.678 119.914 -0.052 0.000 2.379 904 V HA -0.204 3.915 4.120 -0.001 0.000 0.245 904 V C 1.446 177.515 176.094 -0.040 0.000 1.044 904 V CA 1.683 63.957 62.300 -0.043 0.000 1.036 904 V CB -0.796 30.999 31.823 -0.047 0.000 0.664 904 V HN 0.287 nan 8.190 nan 0.000 0.453 905 N N -0.208 118.457 118.700 -0.060 0.000 2.375 905 N HA -0.006 4.734 4.740 -0.001 0.000 0.220 905 N C 0.486 175.977 175.510 -0.031 0.000 1.170 905 N CA -0.087 52.933 53.050 -0.050 0.000 0.833 905 N CB -0.259 38.173 38.487 -0.091 0.000 1.069 905 N HN 0.243 nan 8.380 nan 0.000 0.479 906 K N 0.104 120.490 120.400 -0.024 0.000 3.274 906 K HA -0.251 4.068 4.320 -0.001 0.000 0.300 906 K C -0.736 175.857 176.600 -0.013 0.000 1.230 906 K CA 1.077 57.359 56.287 -0.008 0.000 0.884 906 K CB -2.358 30.149 32.500 0.012 0.000 1.242 906 K HN 0.789 nan 8.250 nan 0.000 0.467 907 E N -1.817 118.357 120.200 -0.044 0.000 2.267 907 E HA -0.198 4.152 4.350 -0.001 0.000 0.229 907 E C 0.641 177.205 176.600 -0.059 0.000 1.193 907 E CA 0.663 57.027 56.400 -0.059 0.000 0.695 907 E CB -1.862 27.824 29.700 -0.023 0.000 1.219 907 E HN 0.728 nan 8.360 nan 0.000 0.391 908 G N -0.236 108.488 108.800 -0.127 0.000 2.234 908 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.260 908 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.260 908 G C 0.787 175.766 174.900 0.133 0.000 0.987 908 G CA 0.551 45.581 45.100 -0.118 0.000 0.625 908 G HN 0.414 nan 8.290 nan 0.000 0.532 909 L N 0.853 122.127 121.223 0.085 0.000 2.083 909 L HA 0.172 4.512 4.340 -0.001 0.000 0.209 909 L C 2.505 179.445 176.870 0.117 0.000 1.083 909 L CA 2.836 57.741 54.840 0.108 0.000 0.752 909 L CB -0.238 41.861 42.059 0.067 0.000 0.899 909 L HN 0.273 nan 8.230 nan 0.000 0.433 910 E N -0.756 119.494 120.200 0.084 0.000 2.106 910 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 910 E C 2.334 179.040 176.600 0.177 0.000 0.984 910 E CA 1.439 57.900 56.400 0.102 0.000 0.806 910 E CB -0.681 29.053 29.700 0.057 0.000 0.750 910 E HN 0.592 nan 8.360 nan 0.000 0.458 911 C N 0.870 120.280 119.300 0.183 0.000 2.432 911 C HA -0.089 4.370 4.460 -0.001 0.000 0.277 911 C C 2.827 178.119 174.990 0.502 0.000 1.249 911 C CA 0.383 59.609 59.018 0.347 0.000 1.725 911 C CB -1.254 26.625 27.740 0.231 0.000 2.028 911 C HN 0.371 nan 8.230 nan 0.000 0.477 912 L N 0.530 121.995 121.223 0.403 0.000 2.127 912 L HA -0.190 4.149 4.340 -0.001 0.000 0.211 912 L C 2.873 179.864 176.870 0.203 0.000 1.089 912 L CA 1.422 56.447 54.840 0.309 0.000 0.757 912 L CB -0.772 41.414 42.059 0.212 0.000 0.899 912 L HN 0.404 nan 8.230 nan 0.000 0.434 913 R N 0.357 120.969 120.500 0.187 0.000 2.096 913 R HA -0.203 4.137 4.340 -0.001 0.000 0.235 913 R C 2.290 178.662 176.300 0.119 0.000 1.127 913 R CA 1.378 57.553 56.100 0.126 0.000 0.968 913 R CB -0.159 30.212 30.300 0.118 0.000 0.861 913 R HN 0.223 nan 8.270 nan 0.000 0.440 914 L N 0.788 122.134 121.223 0.205 0.000 2.156 914 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 914 L C 1.963 178.852 176.870 0.032 0.000 1.095 914 L CA 1.294 56.235 54.840 0.169 0.000 0.770 914 L CB -0.438 41.817 42.059 0.326 0.000 0.914 914 L HN 0.231 nan 8.230 nan 0.000 0.439 915 L N -0.152 121.101 121.223 0.050 0.000 2.141 915 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 915 L C 2.168 178.907 176.870 -0.218 0.000 1.094 915 L CA 1.758 56.443 54.840 -0.260 0.000 0.763 915 L CB -0.990 40.864 42.059 -0.342 0.000 0.908 915 L HN 0.461 nan 8.230 nan 0.000 0.437 916 N N -0.454 118.191 118.700 -0.092 0.000 2.142 916 N HA -0.188 4.551 4.740 -0.001 0.000 0.186 916 N C 1.645 177.081 175.510 -0.123 0.000 1.023 916 N CA 1.320 54.320 53.050 -0.084 0.000 0.852 916 N CB -0.033 38.441 38.487 -0.022 0.000 0.998 916 N HN 0.321 nan 8.380 nan 0.000 0.424 917 E N -0.132 119.998 120.200 -0.117 0.000 2.347 917 E HA -0.046 4.303 4.350 -0.001 0.000 0.196 917 E C 1.824 178.259 176.600 -0.275 0.000 1.008 917 E CA 0.402 56.718 56.400 -0.140 0.000 0.852 917 E CB 0.081 29.731 29.700 -0.084 0.000 0.783 917 E HN 0.587 nan 8.360 nan 0.000 0.505 918 I N 0.380 120.718 120.570 -0.386 0.000 2.270 918 I HA -0.166 4.004 4.170 -0.001 0.000 0.239 918 I C 2.097 177.694 176.117 -0.867 0.000 1.080 918 I CA 0.352 61.228 61.300 -0.706 0.000 1.383 918 I CB -0.148 37.412 38.000 -0.733 0.000 1.097 918 I HN 0.010 nan 8.210 nan 0.000 0.420 919 I N 1.597 121.860 120.570 -0.511 0.000 2.127 919 I HA -0.291 3.878 4.170 -0.001 0.000 0.241 919 I C 2.920 178.930 176.117 -0.178 0.000 1.075 919 I CA 1.878 63.015 61.300 -0.271 0.000 1.334 919 I CB -1.755 36.194 38.000 -0.085 0.000 1.040 919 I HN 0.190 nan 8.210 nan 0.000 0.405 920 A N 0.820 123.547 122.820 -0.155 0.000 1.873 920 A HA -0.278 4.042 4.320 -0.001 0.000 0.218 920 A C 2.064 179.588 177.584 -0.099 0.000 1.193 920 A CA 2.428 54.415 52.037 -0.082 0.000 0.629 920 A CB -1.066 17.891 19.000 -0.073 0.000 0.826 920 A HN 0.384 nan 8.150 nan 0.000 0.447 921 D N -1.228 119.049 120.400 -0.204 0.000 2.190 921 D HA -0.131 4.509 4.640 -0.001 0.000 0.200 921 D C 1.391 177.659 176.300 -0.053 0.000 0.992 921 D CA 1.203 55.099 54.000 -0.173 0.000 0.854 921 D CB -0.251 40.373 40.800 -0.292 0.000 0.936 921 D HN 0.438 nan 8.370 nan 0.000 0.462 922 F N 0.666 120.450 119.950 -0.277 0.000 2.456 922 F HA 0.026 4.552 4.527 -0.001 0.000 0.298 922 F C 1.893 177.546 175.800 -0.245 0.000 1.104 922 F CA 0.415 58.144 58.000 -0.452 0.000 1.435 922 F CB -0.304 38.161 39.000 -0.892 0.000 1.078 922 F HN -0.045 nan 8.300 nan 0.000 0.546 923 D N -0.221 120.240 120.400 0.103 0.000 2.249 923 D HA -0.102 4.538 4.640 -0.001 0.000 0.205 923 D C 1.420 177.805 176.300 0.141 0.000 0.962 923 D CA 0.733 54.840 54.000 0.179 0.000 0.860 923 D CB -0.184 40.705 40.800 0.148 0.000 0.955 923 D HN 0.230 nan 8.370 nan 0.000 0.505 924 D N 0.575 121.030 120.400 0.092 0.000 2.384 924 D HA -0.056 4.583 4.640 -0.001 0.000 0.222 924 D C 2.067 178.447 176.300 0.132 0.000 0.976 924 D CA 0.227 54.280 54.000 0.088 0.000 0.915 924 D CB 0.255 41.086 40.800 0.052 0.000 0.896 924 D HN 0.306 nan 8.370 nan 0.000 0.523 925 L N -0.150 121.174 121.223 0.168 0.000 2.249 925 L HA 0.012 4.352 4.340 -0.001 0.000 0.207 925 L C 2.366 179.452 176.870 0.359 0.000 1.090 925 L CA 0.214 55.213 54.840 0.265 0.000 0.802 925 L CB -0.149 41.994 42.059 0.141 0.000 0.947 925 L HN -0.019 nan 8.230 nan 0.000 0.453 926 L N -0.691 120.700 121.223 0.280 0.000 2.187 926 L HA -0.151 4.189 4.340 -0.001 0.000 0.213 926 L C 1.754 178.718 176.870 0.155 0.000 1.100 926 L CA 0.835 55.786 54.840 0.185 0.000 0.765 926 L CB -0.424 41.714 42.059 0.131 0.000 0.904 926 L HN 0.142 nan 8.230 nan 0.000 0.437 927 S N -0.747 115.042 115.700 0.148 0.000 2.685 927 S HA 0.093 4.562 4.470 -0.001 0.000 0.240 927 S C 0.387 175.057 174.600 0.118 0.000 0.967 927 S CA -0.023 58.241 58.200 0.107 0.000 1.009 927 S CB -0.243 63.006 63.200 0.081 0.000 0.776 927 S HN 0.212 nan 8.310 nan 0.000 0.467 928 K N 1.535 122.041 120.400 0.177 0.000 2.244 928 K HA 0.341 4.660 4.320 -0.001 0.000 0.260 928 K C -2.264 174.384 176.600 0.081 0.000 0.951 928 K CA -2.423 53.954 56.287 0.151 0.000 0.826 928 K CB 1.282 33.940 32.500 0.263 0.000 1.108 928 K HN -0.206 nan 8.250 nan 0.000 0.433 929 P HA -0.309 nan 4.420 nan 0.000 0.218 929 P C 0.251 177.500 177.300 -0.085 0.000 1.165 929 P CA 2.097 65.180 63.100 -0.028 0.000 0.922 929 P CB 0.099 31.777 31.700 -0.037 0.000 0.794 930 K N -1.946 118.324 120.400 -0.218 0.000 2.442 930 K HA -0.081 4.239 4.320 -0.001 0.000 0.198 930 K C 0.588 176.939 176.600 -0.416 0.000 1.044 930 K CA 1.445 57.502 56.287 -0.383 0.000 0.948 930 K CB -0.696 31.438 32.500 -0.610 0.000 0.762 930 K HN 0.131 nan 8.250 nan 0.000 0.472 931 F N 1.395 121.367 119.950 0.037 0.000 2.735 931 F HA 0.217 4.743 4.527 -0.001 0.000 0.304 931 F C 1.320 177.090 175.800 -0.050 0.000 1.119 931 F CA -0.916 57.082 58.000 -0.002 0.000 1.280 931 F CB 0.545 39.589 39.000 0.073 0.000 0.994 931 F HN 0.077 nan 8.300 nan 0.000 0.520 932 S N -1.074 114.682 115.700 0.093 0.000 2.507 932 S HA -0.050 4.420 4.470 -0.001 0.000 0.235 932 S C 2.089 176.699 174.600 0.016 0.000 0.988 932 S CA 1.057 59.284 58.200 0.045 0.000 0.944 932 S CB -0.510 62.703 63.200 0.021 0.000 0.762 932 S HN 0.369 nan 8.310 nan 0.000 0.526 933 G N 0.568 109.381 108.800 0.021 0.000 2.986 933 G HA2 0.339 4.298 3.960 -0.001 0.000 0.213 933 G HA3 0.339 4.298 3.960 -0.001 0.000 0.213 933 G C 0.152 175.020 174.900 -0.055 0.000 1.156 933 G CA -0.159 44.938 45.100 -0.004 0.000 0.763 933 G HN 0.427 nan 8.290 nan 0.000 0.547 934 V N 1.905 121.752 119.914 -0.112 0.000 2.432 934 V HA 0.286 4.406 4.120 -0.001 0.000 0.271 934 V C -0.583 175.356 176.094 -0.258 0.000 1.046 934 V CA -0.541 61.579 62.300 -0.300 0.000 0.945 934 V CB 1.417 32.805 31.823 -0.725 0.000 0.992 934 V HN 0.124 nan 8.190 nan 0.000 0.471 935 E N 4.174 124.239 120.200 -0.226 0.000 2.102 935 E HA 0.231 4.581 4.350 -0.001 0.000 0.263 935 E C -0.210 176.272 176.600 -0.197 0.000 0.894 935 E CA -0.629 55.673 56.400 -0.163 0.000 0.746 935 E CB 1.730 31.368 29.700 -0.104 0.000 1.129 935 E HN 0.580 nan 8.360 nan 0.000 0.416 936 K N 4.537 124.828 120.400 -0.182 0.000 2.447 936 K HA 0.041 4.361 4.320 -0.001 0.000 0.281 936 K C 0.732 177.197 176.600 -0.226 0.000 1.031 936 K CA -0.220 55.915 56.287 -0.253 0.000 1.019 936 K CB 0.436 32.829 32.500 -0.179 0.000 0.918 936 K HN 0.325 nan 8.250 nan 0.000 0.476 937 I N 3.534 123.923 120.570 -0.301 0.000 2.385 937 I HA -0.054 4.115 4.170 -0.001 0.000 0.244 937 I C 0.831 176.813 176.117 -0.225 0.000 1.089 937 I CA 1.188 62.345 61.300 -0.239 0.000 1.410 937 I CB -1.012 36.798 38.000 -0.316 0.000 1.117 937 I HN 0.782 nan 8.210 nan 0.000 0.429 938 K N -0.260 119.961 120.400 -0.298 0.000 2.770 938 K HA 0.310 4.630 4.320 -0.001 0.000 0.289 938 K C -1.284 175.160 176.600 -0.260 0.000 1.051 938 K CA -0.600 55.554 56.287 -0.223 0.000 0.814 938 K CB 1.422 33.825 32.500 -0.161 0.000 1.512 938 K HN -0.195 nan 8.250 nan 0.000 0.368 939 T N 1.738 116.209 114.554 -0.139 0.000 2.963 939 T HA 0.353 4.702 4.350 -0.001 0.000 0.328 939 T C -0.551 174.132 174.700 -0.029 0.000 1.048 939 T CA -0.681 61.374 62.100 -0.075 0.000 1.033 939 T CB 0.233 69.100 68.868 -0.003 0.000 1.010 939 T HN 0.350 nan 8.240 nan 0.000 0.469 940 I N 4.031 124.600 120.570 -0.003 0.000 2.329 940 I HA 0.261 4.430 4.170 -0.001 0.000 0.295 940 I C 1.600 177.731 176.117 0.023 0.000 1.109 940 I CA 0.773 62.088 61.300 0.026 0.000 1.297 940 I CB -0.665 37.380 38.000 0.075 0.000 1.433 940 I HN 0.942 nan 8.210 nan 0.000 0.509 941 G N 6.311 115.112 108.800 0.002 0.000 2.793 941 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.334 941 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.334 941 G C 0.661 175.532 174.900 -0.048 0.000 1.186 941 G CA 0.825 45.918 45.100 -0.012 0.000 0.960 941 G HN 0.726 nan 8.290 nan 0.000 0.562 942 S N -0.375 115.297 115.700 -0.046 0.000 2.663 942 S HA 0.563 5.032 4.470 -0.001 0.000 0.243 942 S C 0.303 174.881 174.600 -0.037 0.000 1.009 942 S CA 0.919 59.032 58.200 -0.144 0.000 0.988 942 S CB 0.717 63.782 63.200 -0.226 0.000 0.896 942 S HN 0.878 nan 8.310 nan 0.000 0.502 943 T N 2.175 116.755 114.554 0.043 0.000 2.824 943 T HA 0.463 4.813 4.350 -0.001 0.000 0.280 943 T C -1.448 173.344 174.700 0.154 0.000 0.995 943 T CA -0.300 61.870 62.100 0.116 0.000 1.009 943 T CB 0.940 69.898 68.868 0.150 0.000 0.955 943 T HN 0.331 nan 8.240 nan 0.000 0.452 944 Y N 2.950 123.255 120.300 0.010 0.000 2.342 944 Y HA 0.618 5.168 4.550 -0.001 0.000 0.334 944 Y C -0.172 175.644 175.900 -0.141 0.000 1.067 944 Y CA -1.205 56.875 58.100 -0.034 0.000 1.128 944 Y CB 1.267 39.713 38.460 -0.022 0.000 1.200 944 Y HN 0.531 nan 8.280 nan 0.000 0.464 945 M N 5.472 124.746 119.600 -0.544 0.000 2.197 945 M HA 0.765 5.245 4.480 -0.001 0.000 0.301 945 M C -1.890 174.038 176.300 -0.621 0.000 0.987 945 M CA -0.497 54.397 55.300 -0.676 0.000 0.921 945 M CB 1.062 33.230 32.600 -0.720 0.000 1.569 945 M HN 0.755 nan 8.290 nan 0.000 0.431 946 A N 3.753 126.292 122.820 -0.468 0.000 2.427 946 A HA 0.912 5.232 4.320 -0.001 0.000 0.298 946 A C -1.404 175.998 177.584 -0.303 0.000 1.036 946 A CA -0.617 51.207 52.037 -0.354 0.000 0.701 946 A CB 1.510 20.367 19.000 -0.239 0.000 1.250 946 A HN 0.936 nan 8.150 nan 0.000 0.412 947 A N 1.547 124.203 122.820 -0.273 0.000 2.304 947 A HA 0.752 5.072 4.320 -0.001 0.000 0.323 947 A C -0.082 177.398 177.584 -0.173 0.000 1.195 947 A CA -0.367 51.540 52.037 -0.216 0.000 0.826 947 A CB 0.538 19.404 19.000 -0.225 0.000 1.184 947 A HN 0.769 nan 8.150 nan 0.000 0.496 948 T N 1.679 116.163 114.554 -0.116 0.000 2.842 948 T HA 0.595 4.944 4.350 -0.001 0.000 0.308 948 T C 0.769 175.532 174.700 0.105 0.000 1.041 948 T CA 0.495 62.569 62.100 -0.043 0.000 0.964 948 T CB 0.872 69.714 68.868 -0.044 0.000 0.972 948 T HN 1.739 nan 8.240 nan 0.000 0.460 949 G N 2.252 111.078 108.800 0.042 0.000 2.834 949 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.217 949 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.217 949 G C 0.697 175.561 174.900 -0.061 0.000 0.974 949 G CA -0.533 44.581 45.100 0.022 0.000 0.826 949 G HN 0.663 nan 8.290 nan 0.000 0.584 950 L N 0.715 121.867 121.223 -0.119 0.000 2.492 950 L HA 0.278 4.617 4.340 -0.001 0.000 0.223 950 L C 2.186 179.142 176.870 0.143 0.000 1.132 950 L CA 0.983 55.712 54.840 -0.184 0.000 0.850 950 L CB 0.158 42.078 42.059 -0.231 0.000 0.966 950 L HN 0.439 nan 8.230 nan 0.000 0.454 951 S N -1.001 114.736 115.700 0.061 0.000 3.270 951 S HA -0.204 4.265 4.470 -0.001 0.000 0.293 951 S C 0.110 174.740 174.600 0.050 0.000 1.278 951 S CA 0.719 58.955 58.200 0.059 0.000 1.038 951 S CB -0.918 62.337 63.200 0.091 0.000 1.218 951 S HN 0.796 nan 8.310 nan 0.000 0.659 952 A N -0.735 122.107 122.820 0.036 0.000 2.481 952 A HA 0.597 4.916 4.320 -0.001 0.000 0.295 952 A C 0.119 177.676 177.584 -0.045 0.000 0.986 952 A CA -0.096 51.941 52.037 -0.000 0.000 0.617 952 A CB -0.512 18.498 19.000 0.017 0.000 1.364 952 A HN 1.808 nan 8.150 nan 0.000 0.452 965 Q N 0.616 120.421 119.800 0.008 0.000 2.378 965 Q HA 0.117 4.457 4.340 -0.001 0.000 0.205 965 Q C 0.030 176.268 176.000 0.396 0.000 0.954 965 Q CA 1.220 57.068 55.803 0.074 0.000 0.901 965 Q CB 0.376 29.085 28.738 -0.049 0.000 0.981 965 Q HN 0.586 nan 8.270 nan 0.000 0.483 966 Y N -0.597 119.801 120.300 0.164 0.000 2.720 966 Y HA 0.157 4.707 4.550 -0.001 0.000 0.277 966 Y C 1.342 177.283 175.900 0.068 0.000 1.144 966 Y CA -0.628 57.583 58.100 0.186 0.000 1.221 966 Y CB 0.447 38.912 38.460 0.008 0.000 1.163 966 Y HN 0.213 nan 8.280 nan 0.000 0.537 967 M N 0.505 120.297 119.600 0.320 0.000 2.419 967 M HA -0.142 4.338 4.480 -0.001 0.000 0.264 967 M C 2.239 178.619 176.300 0.134 0.000 1.082 967 M CA 1.274 56.672 55.300 0.162 0.000 1.119 967 M CB -0.062 32.616 32.600 0.131 0.000 1.398 967 M HN 0.413 nan 8.290 nan 0.000 0.453 968 H N -0.303 118.783 119.070 0.027 0.000 2.545 968 H HA -0.063 4.492 4.556 -0.001 0.000 0.282 968 H C 1.671 176.972 175.328 -0.045 0.000 1.020 968 H CA 0.815 56.861 56.048 -0.002 0.000 1.243 968 H CB -0.800 28.962 29.762 -0.000 0.000 1.377 968 H HN 0.364 nan 8.280 nan 0.000 0.581 969 I N 1.390 121.651 120.570 -0.516 0.000 2.277 969 I HA -0.048 4.122 4.170 -0.001 0.000 0.243 969 I C 2.841 178.779 176.117 -0.298 0.000 1.094 969 I CA 1.214 62.216 61.300 -0.497 0.000 1.393 969 I CB -1.472 36.188 38.000 -0.566 0.000 1.078 969 I HN 0.392 nan 8.210 nan 0.000 0.417 970 G N 0.397 109.074 108.800 -0.204 0.000 2.432 970 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.219 970 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.219 970 G C 1.667 176.543 174.900 -0.040 0.000 1.135 970 G CA 1.272 46.277 45.100 -0.159 0.000 0.767 970 G HN 0.321 nan 8.290 nan 0.000 0.550 971 T N 1.043 115.607 114.554 0.016 0.000 2.708 971 T HA -0.168 4.182 4.350 -0.001 0.000 0.266 971 T C 2.301 177.086 174.700 0.142 0.000 1.037 971 T CA 1.547 63.716 62.100 0.116 0.000 1.146 971 T CB -0.227 68.712 68.868 0.119 0.000 0.865 971 T HN 0.226 nan 8.240 nan 0.000 0.435 972 M N 1.351 120.959 119.600 0.013 0.000 2.106 972 M HA -0.094 4.386 4.480 -0.001 0.000 0.259 972 M C 2.057 178.344 176.300 -0.022 0.000 1.068 972 M CA 1.385 56.678 55.300 -0.013 0.000 1.100 972 M CB -0.697 31.843 32.600 -0.101 0.000 1.351 972 M HN 0.071 nan 8.290 nan 0.000 0.404 973 V N 0.232 120.060 119.914 -0.143 0.000 2.407 973 V HA -0.221 3.898 4.120 -0.001 0.000 0.248 973 V C 2.357 178.301 176.094 -0.249 0.000 1.055 973 V CA 1.788 63.911 62.300 -0.296 0.000 1.049 973 V CB -0.928 30.581 31.823 -0.523 0.000 0.662 973 V HN 0.442 nan 8.190 nan 0.000 0.455 974 E N -0.680 119.537 120.200 0.029 0.000 2.268 974 E HA -0.168 4.182 4.350 -0.001 0.000 0.195 974 E C 1.910 178.714 176.600 0.339 0.000 0.995 974 E CA 0.975 57.526 56.400 0.251 0.000 0.836 974 E CB -0.242 29.694 29.700 0.392 0.000 0.763 974 E HN 0.645 nan 8.360 nan 0.000 0.491 975 F N 1.179 121.112 119.950 -0.029 0.000 2.293 975 F HA 0.024 4.551 4.527 -0.001 0.000 0.297 975 F C 2.129 177.724 175.800 -0.342 0.000 1.089 975 F CA 0.868 58.560 58.000 -0.513 0.000 1.377 975 F CB -0.206 38.471 39.000 -0.538 0.000 1.051 975 F HN -0.038 nan 8.300 nan 0.000 0.511 976 A N -0.224 122.486 122.820 -0.184 0.000 1.858 976 A HA -0.221 4.098 4.320 -0.001 0.000 0.216 976 A C 2.239 179.741 177.584 -0.137 0.000 1.190 976 A CA 1.795 53.696 52.037 -0.228 0.000 0.617 976 A CB -1.663 17.230 19.000 -0.179 0.000 0.827 976 A HN 0.560 nan 8.150 nan 0.000 0.443 977 Y N -0.340 119.897 120.300 -0.105 0.000 2.207 977 Y HA -0.220 4.329 4.550 -0.001 0.000 0.287 977 Y C 3.013 178.833 175.900 -0.133 0.000 1.156 977 Y CA 0.347 58.405 58.100 -0.069 0.000 1.182 977 Y CB -0.237 38.244 38.460 0.035 0.000 0.979 977 Y HN 0.419 nan 8.280 nan 0.000 0.521 978 A N 0.593 123.405 122.820 -0.012 0.000 1.908 978 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 978 A C 2.183 179.568 177.584 -0.332 0.000 1.181 978 A CA 1.584 53.538 52.037 -0.138 0.000 0.627 978 A CB -1.076 17.753 19.000 -0.284 0.000 0.818 978 A HN 0.473 nan 8.150 nan 0.000 0.445 979 L N -0.608 120.238 121.223 -0.627 0.000 2.046 979 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 979 L C 2.552 179.186 176.870 -0.393 0.000 1.077 979 L CA 1.169 55.482 54.840 -0.878 0.000 0.747 979 L CB -0.747 40.518 42.059 -1.323 0.000 0.896 979 L HN 0.256 nan 8.230 nan 0.000 0.432 980 V N 0.513 120.290 119.914 -0.229 0.000 2.255 980 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 980 V C 2.673 178.743 176.094 -0.041 0.000 1.051 980 V CA 2.162 64.415 62.300 -0.079 0.000 1.018 980 V CB -1.440 30.365 31.823 -0.030 0.000 0.641 980 V HN 0.590 nan 8.190 nan 0.000 0.445 981 G N -0.689 108.082 108.800 -0.047 0.000 2.485 981 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.221 981 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.221 981 G C 1.662 176.551 174.900 -0.018 0.000 1.115 981 G CA 0.908 45.989 45.100 -0.031 0.000 0.751 981 G HN 0.495 nan 8.290 nan 0.000 0.567 982 K N -0.890 119.517 120.400 0.010 0.000 2.242 982 K HA 0.205 4.525 4.320 -0.001 0.000 0.200 982 K C 2.241 178.880 176.600 0.066 0.000 1.050 982 K CA 0.031 56.349 56.287 0.051 0.000 0.981 982 K CB -0.046 32.534 32.500 0.133 0.000 0.795 982 K HN 0.264 nan 8.250 nan 0.000 0.477 983 L N 1.976 123.294 121.223 0.159 0.000 2.093 983 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 983 L C 1.483 178.370 176.870 0.028 0.000 1.085 983 L CA 1.879 56.783 54.840 0.106 0.000 0.755 983 L CB -0.242 41.933 42.059 0.193 0.000 0.904 983 L HN 0.080 nan 8.230 nan 0.000 0.435 984 D N -0.194 120.213 120.400 0.012 0.000 2.178 984 D HA -0.128 4.512 4.640 -0.001 0.000 0.202 984 D C 2.149 178.408 176.300 -0.069 0.000 0.974 984 D CA 1.317 55.306 54.000 -0.018 0.000 0.841 984 D CB 0.027 40.812 40.800 -0.026 0.000 0.953 984 D HN 0.499 nan 8.370 nan 0.000 0.478 985 A N 1.192 123.956 122.820 -0.094 0.000 1.877 985 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 985 A C 2.368 179.795 177.584 -0.261 0.000 1.186 985 A CA 0.850 52.779 52.037 -0.181 0.000 0.620 985 A CB -0.718 18.184 19.000 -0.163 0.000 0.822 985 A HN 0.161 nan 8.150 nan 0.000 0.443 986 I N 0.223 120.685 120.570 -0.180 0.000 2.163 986 I HA -0.318 3.852 4.170 -0.001 0.000 0.243 986 I C 2.183 178.235 176.117 -0.109 0.000 1.085 986 I CA 1.390 62.595 61.300 -0.158 0.000 1.347 986 I CB -0.588 37.333 38.000 -0.131 0.000 1.044 986 I HN 0.364 nan 8.210 nan 0.000 0.408 987 N N 1.041 119.708 118.700 -0.055 0.000 2.094 987 N HA -0.251 4.489 4.740 -0.001 0.000 0.191 987 N C 1.815 177.243 175.510 -0.137 0.000 1.023 987 N CA 1.339 54.362 53.050 -0.046 0.000 0.857 987 N CB -0.419 38.056 38.487 -0.021 0.000 1.013 987 N HN 0.214 nan 8.380 nan 0.000 0.426 988 K N 0.855 121.159 120.400 -0.160 0.000 2.089 988 K HA -0.143 4.176 4.320 -0.001 0.000 0.210 988 K C 1.392 177.907 176.600 -0.141 0.000 1.048 988 K CA 1.589 57.785 56.287 -0.151 0.000 0.926 988 K CB -0.289 32.117 32.500 -0.158 0.000 0.714 988 K HN 0.569 nan 8.250 nan 0.000 0.448 989 H N -2.280 116.604 119.070 -0.310 0.000 2.622 989 H HA 0.185 4.741 4.556 -0.000 0.000 0.269 989 H C 1.278 176.391 175.328 -0.358 0.000 0.977 989 H CA 0.243 56.074 56.048 -0.362 0.000 1.179 989 H CB 0.768 30.433 29.762 -0.162 0.000 1.458 989 H HN 0.109 nan 8.280 nan 0.000 0.531 990 S N -0.328 115.280 115.700 -0.154 0.000 2.483 990 S HA -0.002 4.468 4.470 -0.001 0.000 0.221 990 S C 0.272 174.970 174.600 0.165 0.000 1.030 990 S CA 0.041 58.265 58.200 0.041 0.000 0.925 990 S CB 0.040 63.280 63.200 0.068 0.000 0.795 990 S HN 0.441 nan 8.310 nan 0.000 0.511 991 F N 0.642 120.612 119.950 0.034 0.000 2.628 991 F HA -0.156 4.371 4.527 -0.001 0.000 0.319 991 F C 0.448 176.216 175.800 -0.054 0.000 0.645 991 F CA 0.286 58.288 58.000 0.005 0.000 1.499 991 F CB -2.118 36.895 39.000 0.021 0.000 1.900 991 F HN 0.204 nan 8.300 nan 0.000 0.308 992 N N 1.347 120.038 118.700 -0.015 0.000 2.476 992 N HA 0.337 5.076 4.740 -0.001 0.000 0.287 992 N C 0.404 175.800 175.510 -0.190 0.000 1.262 992 N CA 0.589 53.500 53.050 -0.232 0.000 0.980 992 N CB 0.551 38.658 38.487 -0.633 0.000 1.163 992 N HN 0.391 nan 8.380 nan 0.000 0.592 993 D N -0.250 119.977 120.400 -0.288 0.000 2.908 993 D HA 0.066 4.706 4.640 -0.001 0.000 0.361 993 D C -0.710 175.539 176.300 -0.085 0.000 1.416 993 D CA -0.341 53.582 54.000 -0.129 0.000 0.796 993 D CB -0.647 40.103 40.800 -0.083 0.000 1.185 993 D HN 0.109 nan 8.370 nan 0.000 0.451 994 F N 1.989 121.926 119.950 -0.021 0.000 2.569 994 F HA 0.087 4.614 4.527 -0.001 0.000 0.395 994 F C 1.161 176.963 175.800 0.003 0.000 1.028 994 F CA 0.322 58.318 58.000 -0.007 0.000 1.158 994 F CB 0.508 39.491 39.000 -0.028 0.000 1.023 994 F HN -0.242 nan 8.300 nan 0.000 0.547 995 K N 4.220 124.754 120.400 0.223 0.000 2.182 995 K HA 0.461 4.780 4.320 -0.001 0.000 0.262 995 K C -0.848 175.819 176.600 0.113 0.000 0.957 995 K CA -1.060 55.299 56.287 0.121 0.000 0.842 995 K CB 2.302 34.845 32.500 0.071 0.000 1.099 995 K HN 0.419 nan 8.250 nan 0.000 0.438 996 L N 1.911 123.174 121.223 0.067 0.000 2.357 996 L HA 0.403 4.743 4.340 -0.001 0.000 0.273 996 L C -0.167 176.721 176.870 0.030 0.000 1.080 996 L CA 0.003 54.867 54.840 0.041 0.000 0.803 996 L CB 0.826 42.879 42.059 -0.010 0.000 1.174 996 L HN 0.561 nan 8.230 nan 0.000 0.443 997 R N 3.853 124.375 120.500 0.037 0.000 2.388 997 R HA 0.653 4.993 4.340 -0.001 0.000 0.314 997 R C -1.938 174.392 176.300 0.051 0.000 0.959 997 R CA -0.538 55.585 56.100 0.038 0.000 0.851 997 R CB 1.223 31.553 30.300 0.050 0.000 1.168 997 R HN 0.558 nan 8.270 nan 0.000 0.472 998 V N 2.821 122.764 119.914 0.048 0.000 2.513 998 V HA 0.666 4.785 4.120 -0.001 0.000 0.299 998 V C 0.297 176.447 176.094 0.092 0.000 1.035 998 V CA -0.768 61.570 62.300 0.063 0.000 0.889 998 V CB 1.924 33.759 31.823 0.020 0.000 0.988 998 V HN 0.892 nan 8.190 nan 0.000 0.440 999 G N 4.736 113.609 108.800 0.122 0.000 2.728 999 G HA2 0.708 4.668 3.960 -0.001 0.000 0.296 999 G HA3 0.708 4.668 3.960 -0.001 0.000 0.296 999 G C -0.937 174.042 174.900 0.132 0.000 1.401 999 G CA -0.354 44.819 45.100 0.121 0.000 1.007 999 G HN 0.572 nan 8.290 nan 0.000 0.527 1000 I N 1.900 122.516 120.570 0.077 0.000 2.460 1000 I HA 0.465 4.635 4.170 -0.001 0.000 0.298 1000 I C -0.009 176.136 176.117 0.047 0.000 0.989 1000 I CA -0.807 60.520 61.300 0.045 0.000 1.173 1000 I CB 2.229 40.211 38.000 -0.030 0.000 1.338 1000 I HN 0.496 nan 8.210 nan 0.000 0.456 1001 N N 3.354 122.085 118.700 0.051 0.000 2.710 1001 N HA 0.388 5.128 4.740 -0.001 0.000 0.257 1001 N C -1.747 173.807 175.510 0.074 0.000 1.327 1001 N CA -0.598 52.491 53.050 0.065 0.000 0.861 1001 N CB 1.876 40.383 38.487 0.033 0.000 1.532 1001 N HN 0.709 nan 8.380 nan 0.000 0.499 1002 H N 0.168 119.175 119.070 -0.104 0.000 2.946 1002 H HA 0.863 5.419 4.556 -0.001 0.000 0.365 1002 H C -0.412 174.855 175.328 -0.103 0.000 1.197 1002 H CA -0.227 55.740 56.048 -0.135 0.000 1.131 1002 H CB 1.757 31.375 29.762 -0.241 0.000 1.849 1002 H HN 0.879 nan 8.280 nan 0.000 0.555 1003 G N 0.336 109.031 108.800 -0.174 0.000 2.356 1003 G HA2 0.154 4.114 3.960 -0.001 0.000 0.288 1003 G HA3 0.154 4.114 3.960 -0.001 0.000 0.288 1003 G C -3.370 171.505 174.900 -0.042 0.000 1.302 1003 G CA -0.787 44.205 45.100 -0.179 0.000 0.887 1003 G HN 0.608 nan 8.290 nan 0.000 0.521 1004 P HA 0.474 nan 4.420 nan 0.000 0.276 1004 P C -0.074 177.246 177.300 0.035 0.000 1.235 1004 P CA 0.072 63.193 63.100 0.035 0.000 0.772 1004 P CB 1.465 33.185 31.700 0.032 0.000 0.871 1005 V N 1.278 121.232 119.914 0.066 0.000 3.078 1005 V HA 0.591 4.710 4.120 -0.001 0.000 0.311 1005 V C -0.543 175.619 176.094 0.115 0.000 1.138 1005 V CA -1.168 61.161 62.300 0.049 0.000 1.007 1005 V CB 2.297 34.095 31.823 -0.043 0.000 1.045 1005 V HN 0.297 nan 8.190 nan 0.000 0.432 1006 I N 2.927 123.572 120.570 0.125 0.000 2.388 1006 I HA 0.667 4.837 4.170 -0.001 0.000 0.281 1006 I C 0.711 176.944 176.117 0.192 0.000 1.046 1006 I CA -0.459 60.946 61.300 0.175 0.000 1.187 1006 I CB 1.197 39.285 38.000 0.147 0.000 1.351 1006 I HN 0.951 nan 8.210 nan 0.000 0.472 1007 A N 4.648 127.573 122.820 0.174 0.000 2.351 1007 A HA 0.879 5.198 4.320 -0.001 0.000 0.257 1007 A C 0.522 178.253 177.584 0.245 0.000 1.087 1007 A CA 0.356 52.411 52.037 0.030 0.000 0.798 1007 A CB 0.639 19.714 19.000 0.125 0.000 1.033 1007 A HN 0.872 nan 8.150 nan 0.000 0.488 1008 G N -1.195 107.645 108.800 0.067 0.000 2.333 1008 G HA2 0.491 4.451 3.960 -0.001 0.000 0.288 1008 G HA3 0.491 4.451 3.960 -0.001 0.000 0.288 1008 G C -1.585 173.486 174.900 0.286 0.000 1.286 1008 G CA -0.001 45.348 45.100 0.415 0.000 0.865 1008 G HN 1.261 nan 8.290 nan 0.000 0.506 1009 V N 0.470 120.594 119.914 0.349 0.000 2.769 1009 V HA 0.838 4.957 4.120 -0.001 0.000 0.312 1009 V C -0.258 175.999 176.094 0.273 0.000 1.061 1009 V CA -0.699 61.764 62.300 0.271 0.000 0.931 1009 V CB 1.743 33.689 31.823 0.205 0.000 1.010 1009 V HN 0.884 nan 8.190 nan 0.000 0.433 1010 I N 1.863 122.600 120.570 0.277 0.000 2.894 1010 I HA 0.837 5.006 4.170 -0.001 0.000 0.302 1010 I C -0.140 176.058 176.117 0.134 0.000 1.188 1010 I CA -0.004 61.429 61.300 0.222 0.000 1.014 1010 I CB 2.291 40.523 38.000 0.388 0.000 1.242 1010 I HN 0.927 nan 8.210 nan 0.000 0.430 1011 G N 4.680 113.526 108.800 0.077 0.000 3.380 1011 G HA2 0.111 4.070 3.960 -0.001 0.000 0.685 1011 G HA3 0.111 4.070 3.960 -0.001 0.000 0.685 1011 G C 0.135 175.056 174.900 0.036 0.000 1.136 1011 G CA -0.101 45.032 45.100 0.055 0.000 1.011 1011 G HN 1.242 nan 8.290 nan 0.000 0.471 1012 A N 2.289 125.122 122.820 0.021 0.000 1.851 1012 A HA -0.059 4.261 4.320 -0.001 0.000 0.216 1012 A C 2.460 180.054 177.584 0.016 0.000 1.195 1012 A CA 2.404 54.449 52.037 0.013 0.000 0.622 1012 A CB -0.423 18.581 19.000 0.006 0.000 0.831 1012 A HN 0.789 nan 8.150 nan 0.000 0.444 1013 Q N -0.252 119.558 119.800 0.017 0.000 1.900 1013 Q HA -0.166 4.173 4.340 -0.001 0.000 0.219 1013 Q C 1.040 177.051 176.000 0.019 0.000 1.012 1013 Q CA 1.806 57.619 55.803 0.016 0.000 0.876 1013 Q CB -0.395 28.353 28.738 0.017 0.000 0.952 1013 Q HN 0.655 nan 8.270 nan 0.000 0.419 1014 K N 1.212 121.626 120.400 0.024 0.000 2.484 1014 K HA 0.292 4.612 4.320 -0.001 0.000 0.226 1014 K C -2.560 174.061 176.600 0.035 0.000 1.031 1014 K CA -1.954 54.348 56.287 0.026 0.000 1.026 1014 K CB 1.064 33.578 32.500 0.023 0.000 1.412 1014 K HN -0.117 nan 8.250 nan 0.000 0.492 1015 P HA -0.115 nan 4.420 nan 0.000 0.257 1015 P C -1.165 176.175 177.300 0.066 0.000 1.162 1015 P CA 0.687 63.820 63.100 0.054 0.000 0.762 1015 P CB 0.471 32.198 31.700 0.045 0.000 0.753 1016 Q N 1.923 121.775 119.800 0.087 0.000 2.375 1016 Q HA 0.334 4.673 4.340 -0.001 0.000 0.271 1016 Q C -1.124 174.952 176.000 0.125 0.000 1.074 1016 Q CA -0.892 54.965 55.803 0.089 0.000 0.808 1016 Q CB 2.053 30.823 28.738 0.054 0.000 1.327 1016 Q HN 0.379 nan 8.270 nan 0.000 0.441 1017 Y N 1.651 121.933 120.300 -0.029 0.000 2.335 1017 Y HA 0.318 4.868 4.550 -0.001 0.000 0.331 1017 Y C -0.753 175.048 175.900 -0.166 0.000 1.094 1017 Y CA 0.445 58.509 58.100 -0.061 0.000 1.253 1017 Y CB 0.807 39.231 38.460 -0.060 0.000 1.203 1017 Y HN 0.671 nan 8.280 nan 0.000 0.508 1018 D N 4.747 124.659 120.400 -0.814 0.000 2.654 1018 D HA 0.373 5.012 4.640 -0.001 0.000 0.231 1018 D C -1.393 174.103 176.300 -1.339 0.000 1.239 1018 D CA -0.586 52.821 54.000 -0.988 0.000 0.790 1018 D CB 1.294 41.581 40.800 -0.854 0.000 1.480 1018 D HN 0.545 nan 8.370 nan 0.000 0.442 1019 I N -1.676 118.237 120.570 -1.094 0.000 2.607 1019 I HA 0.744 4.914 4.170 -0.001 0.000 0.305 1019 I C -0.719 174.913 176.117 -0.808 0.000 0.995 1019 I CA -0.607 60.217 61.300 -0.794 0.000 1.148 1019 I CB 1.554 39.267 38.000 -0.478 0.000 1.323 1019 I HN 0.210 nan 8.210 nan 0.000 0.461 1020 W N 2.690 123.937 121.300 -0.087 0.000 2.992 1020 W HA 0.723 5.383 4.660 -0.001 0.000 0.342 1020 W C 0.047 176.542 176.519 -0.041 0.000 1.176 1020 W CA -0.544 56.771 57.345 -0.049 0.000 1.118 1020 W CB 1.992 31.430 29.460 -0.037 0.000 1.457 1020 W HN 1.048 nan 8.180 nan 0.000 0.573 1021 G N 0.855 109.787 108.800 0.221 0.000 2.375 1021 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.663 1021 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.663 1021 G C -0.010 174.929 174.900 0.065 0.000 1.391 1021 G CA -0.269 44.896 45.100 0.108 0.000 0.949 1021 G HN 0.521 nan 8.290 nan 0.000 0.646 1022 N N -0.620 118.100 118.700 0.034 0.000 2.205 1022 N HA -0.114 4.625 4.740 -0.001 0.000 0.186 1022 N C 2.296 177.805 175.510 -0.001 0.000 1.015 1022 N CA 2.907 55.964 53.050 0.012 0.000 0.862 1022 N CB -0.041 38.444 38.487 -0.002 0.000 0.986 1022 N HN 0.599 nan 8.380 nan 0.000 0.429 1023 T N -0.054 114.496 114.554 -0.007 0.000 2.635 1023 T HA -0.199 4.150 4.350 -0.001 0.000 0.267 1023 T C 1.997 176.701 174.700 0.007 0.000 1.040 1023 T CA 2.116 64.202 62.100 -0.023 0.000 1.156 1023 T CB -0.794 68.053 68.868 -0.035 0.000 0.863 1023 T HN 0.347 nan 8.240 nan 0.000 0.430 1024 V N 1.645 121.578 119.914 0.031 0.000 2.343 1024 V HA -0.190 3.930 4.120 -0.001 0.000 0.247 1024 V C 2.269 178.392 176.094 0.047 0.000 1.051 1024 V CA 2.139 64.496 62.300 0.096 0.000 1.036 1024 V CB -0.948 30.924 31.823 0.083 0.000 0.654 1024 V HN 0.448 nan 8.190 nan 0.000 0.451 1025 N N 1.225 119.925 118.700 0.000 0.000 2.043 1025 N HA -0.170 4.569 4.740 -0.001 0.000 0.193 1025 N C 1.828 177.288 175.510 -0.083 0.000 1.037 1025 N CA 2.363 55.382 53.050 -0.052 0.000 0.851 1025 N CB -0.323 38.150 38.487 -0.022 0.000 1.027 1025 N HN 0.465 nan 8.380 nan 0.000 0.422 1026 V N 1.857 121.743 119.914 -0.046 0.000 2.332 1026 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 1026 V C 2.714 178.779 176.094 -0.048 0.000 1.055 1026 V CA 1.870 64.143 62.300 -0.045 0.000 1.038 1026 V CB -1.170 30.634 31.823 -0.032 0.000 0.651 1026 V HN 0.462 nan 8.190 nan 0.000 0.450 1027 A N -0.054 122.756 122.820 -0.017 0.000 1.851 1027 A HA -0.285 4.035 4.320 -0.001 0.000 0.216 1027 A C 2.603 180.116 177.584 -0.119 0.000 1.195 1027 A CA 2.595 54.657 52.037 0.042 0.000 0.622 1027 A CB -1.087 18.052 19.000 0.232 0.000 0.831 1027 A HN 0.551 nan 8.150 nan 0.000 0.444 1028 S N -0.563 114.852 115.700 -0.475 0.000 2.359 1028 S HA -0.262 4.208 4.470 -0.001 0.000 0.223 1028 S C 2.172 176.551 174.600 -0.369 0.000 1.039 1028 S CA 1.641 59.308 58.200 -0.889 0.000 1.042 1028 S CB -0.472 62.156 63.200 -0.953 0.000 0.915 1028 S HN 0.498 nan 8.310 nan 0.000 0.439 1029 R N 0.552 120.918 120.500 -0.224 0.000 2.170 1029 R HA 0.052 4.392 4.340 -0.001 0.000 0.242 1029 R C 1.994 178.252 176.300 -0.070 0.000 1.145 1029 R CA 1.155 57.183 56.100 -0.120 0.000 0.984 1029 R CB -0.786 29.465 30.300 -0.083 0.000 0.869 1029 R HN 0.572 nan 8.270 nan 0.000 0.455 1030 M N -0.227 119.340 119.600 -0.055 0.000 2.563 1030 M HA -0.041 4.438 4.480 -0.001 0.000 0.231 1030 M C 0.689 177.011 176.300 0.036 0.000 1.136 1030 M CA 0.685 55.990 55.300 0.009 0.000 1.026 1030 M CB 0.079 32.699 32.600 0.034 0.000 1.597 1030 M HN -0.041 nan 8.290 nan 0.000 0.495 1031 D N -0.481 119.911 120.400 -0.015 0.000 2.597 1031 D HA -0.035 4.604 4.640 -0.001 0.000 0.261 1031 D C 1.830 178.137 176.300 0.011 0.000 1.023 1031 D CA 1.004 55.016 54.000 0.018 0.000 0.927 1031 D CB 0.295 41.100 40.800 0.009 0.000 1.168 1031 D HN 0.154 nan 8.370 nan 0.000 0.491 1032 S N -1.350 114.331 115.700 -0.032 0.000 2.481 1032 S HA -0.023 4.447 4.470 -0.001 0.000 0.231 1032 S C 1.006 175.613 174.600 0.012 0.000 0.996 1032 S CA 0.808 58.999 58.200 -0.014 0.000 0.942 1032 S CB -0.222 62.952 63.200 -0.043 0.000 0.768 1032 S HN 0.172 nan 8.310 nan 0.000 0.520 1033 T N 1.195 115.763 114.554 0.022 0.000 3.355 1033 T HA 0.547 4.896 4.350 -0.001 0.000 0.276 1033 T C 0.611 175.371 174.700 0.099 0.000 1.003 1033 T CA -0.201 61.927 62.100 0.046 0.000 0.943 1033 T CB 0.613 69.497 68.868 0.026 0.000 1.158 1033 T HN 0.475 nan 8.240 nan 0.000 0.513 1034 G N 0.707 109.571 108.800 0.105 0.000 2.736 1034 G HA2 0.716 4.675 3.960 -0.001 0.000 0.229 1034 G HA3 0.716 4.675 3.960 -0.001 0.000 0.229 1034 G C -1.137 173.815 174.900 0.087 0.000 1.380 1034 G CA -0.623 44.573 45.100 0.160 0.000 1.040 1034 G HN 0.292 nan 8.290 nan 0.000 0.568 1035 V N 0.092 119.988 119.914 -0.029 0.000 2.888 1035 V HA 0.320 4.440 4.120 -0.001 0.000 0.309 1035 V C -0.077 175.949 176.094 -0.112 0.000 1.114 1035 V CA -0.675 61.554 62.300 -0.118 0.000 0.940 1035 V CB 1.879 33.514 31.823 -0.315 0.000 1.021 1035 V HN 0.618 nan 8.190 nan 0.000 0.426 1036 L N 4.165 125.353 121.223 -0.058 0.000 2.578 1036 L HA 0.114 4.453 4.340 -0.001 0.000 0.279 1036 L C 0.677 177.513 176.870 -0.057 0.000 1.227 1036 L CA 0.601 55.423 54.840 -0.029 0.000 0.900 1036 L CB -0.245 41.813 42.059 -0.002 0.000 1.144 1036 L HN 0.788 nan 8.230 nan 0.000 0.496 1037 D N 1.274 121.656 120.400 -0.029 0.000 2.800 1037 D HA -0.143 4.497 4.640 -0.001 0.000 0.232 1037 D C -0.273 176.000 176.300 -0.046 0.000 1.137 1037 D CA 1.091 55.075 54.000 -0.027 0.000 0.718 1037 D CB -0.487 40.293 40.800 -0.034 0.000 1.084 1037 D HN 0.437 nan 8.370 nan 0.000 0.432 1038 K N -0.096 120.265 120.400 -0.064 0.000 2.502 1038 K HA 0.561 4.881 4.320 -0.001 0.000 0.257 1038 K C -0.016 176.591 176.600 0.011 0.000 0.938 1038 K CA -0.596 55.631 56.287 -0.099 0.000 0.819 1038 K CB 2.070 34.305 32.500 -0.441 0.000 1.333 1038 K HN -0.015 nan 8.250 nan 0.000 0.434 1039 I N 1.960 122.597 120.570 0.111 0.000 2.339 1039 I HA 0.222 4.392 4.170 -0.001 0.000 0.290 1039 I C 0.135 176.416 176.117 0.274 0.000 0.994 1039 I CA -0.623 60.762 61.300 0.142 0.000 1.191 1039 I CB 1.618 39.663 38.000 0.074 0.000 1.343 1039 I HN 0.315 nan 8.210 nan 0.000 0.458 1040 Q N 6.708 126.668 119.800 0.267 0.000 2.303 1040 Q HA 0.565 4.905 4.340 -0.001 0.000 0.257 1040 Q C -1.073 175.016 176.000 0.148 0.000 0.941 1040 Q CA -0.630 55.349 55.803 0.294 0.000 0.931 1040 Q CB 1.663 30.576 28.738 0.292 0.000 1.215 1040 Q HN 0.629 nan 8.270 nan 0.000 0.437 1041 V N 0.630 120.620 119.914 0.127 0.000 2.914 1041 V HA 0.711 4.831 4.120 -0.001 0.000 0.314 1041 V C 0.107 176.272 176.094 0.118 0.000 1.084 1041 V CA -0.649 61.703 62.300 0.088 0.000 0.963 1041 V CB 1.418 33.266 31.823 0.042 0.000 1.025 1041 V HN 0.866 nan 8.190 nan 0.000 0.432 1042 T N -0.315 114.294 114.554 0.091 0.000 2.732 1042 T HA 0.372 4.721 4.350 -0.001 0.000 0.287 1042 T C 0.904 175.667 174.700 0.105 0.000 0.993 1042 T CA 0.455 62.621 62.100 0.110 0.000 0.966 1042 T CB 0.763 69.661 68.868 0.050 0.000 1.047 1042 T HN 0.823 nan 8.240 nan 0.000 0.527 1043 E N 0.856 121.132 120.200 0.126 0.000 2.013 1043 E HA -0.222 4.127 4.350 -0.001 0.000 0.202 1043 E C 2.116 178.681 176.600 -0.058 0.000 1.018 1043 E CA 1.854 58.260 56.400 0.010 0.000 0.834 1043 E CB -0.296 29.458 29.700 0.089 0.000 0.770 1043 E HN 0.788 nan 8.360 nan 0.000 0.459 1044 E N 0.466 120.677 120.200 0.019 0.000 2.114 1044 E HA -0.209 4.140 4.350 -0.001 0.000 0.199 1044 E C 2.090 178.766 176.600 0.126 0.000 1.008 1044 E CA 1.960 58.403 56.400 0.072 0.000 0.810 1044 E CB -0.749 28.999 29.700 0.080 0.000 0.739 1044 E HN 0.188 nan 8.360 nan 0.000 0.456 1045 T N 0.309 114.954 114.554 0.152 0.000 2.777 1045 T HA -0.164 4.186 4.350 -0.001 0.000 0.266 1045 T C 2.078 176.725 174.700 -0.087 0.000 1.040 1045 T CA 1.557 63.700 62.100 0.071 0.000 1.141 1045 T CB -0.478 68.453 68.868 0.104 0.000 0.868 1045 T HN 0.418 nan 8.240 nan 0.000 0.444 1046 S N 2.308 117.930 115.700 -0.130 0.000 2.368 1046 S HA -0.059 4.411 4.470 -0.001 0.000 0.225 1046 S C 2.109 176.598 174.600 -0.186 0.000 1.030 1046 S CA 0.882 58.948 58.200 -0.223 0.000 0.999 1046 S CB -0.987 61.879 63.200 -0.557 0.000 0.844 1046 S HN 0.435 nan 8.310 nan 0.000 0.459 1047 L N 1.114 122.236 121.223 -0.168 0.000 1.971 1047 L HA -0.120 4.220 4.340 -0.001 0.000 0.215 1047 L C 2.771 179.611 176.870 -0.050 0.000 1.072 1047 L CA 1.881 56.663 54.840 -0.097 0.000 0.758 1047 L CB -0.865 41.161 42.059 -0.054 0.000 0.889 1047 L HN 0.307 nan 8.230 nan 0.000 0.433 1048 I N -0.131 120.412 120.570 -0.046 0.000 2.194 1048 I HA -0.346 3.824 4.170 -0.001 0.000 0.246 1048 I C 2.529 178.615 176.117 -0.052 0.000 1.093 1048 I CA 1.480 62.758 61.300 -0.038 0.000 1.355 1048 I CB -0.412 37.521 38.000 -0.111 0.000 1.046 1048 I HN 0.262 nan 8.210 nan 0.000 0.413 1049 L N 0.031 121.191 121.223 -0.104 0.000 2.127 1049 L HA -0.249 4.091 4.340 -0.001 0.000 0.211 1049 L C 2.597 179.524 176.870 0.094 0.000 1.089 1049 L CA 1.429 56.211 54.840 -0.097 0.000 0.757 1049 L CB -0.600 41.341 42.059 -0.196 0.000 0.899 1049 L HN 0.377 nan 8.230 nan 0.000 0.434 1050 Q N -0.694 119.134 119.800 0.047 0.000 2.187 1050 Q HA -0.130 4.210 4.340 -0.001 0.000 0.199 1050 Q C 2.183 178.222 176.000 0.065 0.000 0.957 1050 Q CA 1.785 57.629 55.803 0.069 0.000 0.857 1050 Q CB -0.102 28.646 28.738 0.015 0.000 0.929 1050 Q HN 0.610 nan 8.270 nan 0.000 0.453 1051 T N -1.731 112.851 114.554 0.045 0.000 3.113 1051 T HA 0.038 4.387 4.350 -0.001 0.000 0.263 1051 T C 1.548 176.285 174.700 0.062 0.000 1.143 1051 T CA 0.492 62.616 62.100 0.041 0.000 1.090 1051 T CB -0.016 68.869 68.868 0.029 0.000 0.922 1051 T HN 0.137 nan 8.240 nan 0.000 0.521 1052 L N -0.230 121.058 121.223 0.108 0.000 2.556 1052 L HA 0.477 4.816 4.340 -0.001 0.000 0.226 1052 L C 2.060 179.027 176.870 0.161 0.000 1.089 1052 L CA 0.466 55.399 54.840 0.154 0.000 0.864 1052 L CB 0.100 42.285 42.059 0.211 0.000 1.067 1052 L HN 0.551 nan 8.230 nan 0.000 0.477 1053 G N -1.501 107.385 108.800 0.142 0.000 2.227 1053 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.168 1053 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.168 1053 G C -0.257 174.615 174.900 -0.047 0.000 1.006 1053 G CA -0.713 44.394 45.100 0.013 0.000 0.684 1053 G HN 0.089 nan 8.290 nan 0.000 0.489 1054 Y N 2.033 122.343 120.300 0.018 0.000 2.310 1054 Y HA 0.585 5.135 4.550 -0.001 0.000 0.326 1054 Y C 1.130 177.048 175.900 0.029 0.000 1.151 1054 Y CA 0.064 58.184 58.100 0.034 0.000 1.195 1054 Y CB 1.471 39.946 38.460 0.025 0.000 1.210 1054 Y HN 0.206 nan 8.280 nan 0.000 0.483 1055 T N -0.475 114.189 114.554 0.183 0.000 2.829 1055 T HA 0.712 5.062 4.350 -0.001 0.000 0.282 1055 T C -0.559 174.236 174.700 0.158 0.000 0.990 1055 T CA -0.701 61.477 62.100 0.130 0.000 1.028 1055 T CB 0.533 69.458 68.868 0.095 0.000 0.951 1055 T HN 0.640 nan 8.240 nan 0.000 0.460 1056 C N 2.189 121.567 119.300 0.129 0.000 2.634 1056 C HA 0.820 5.280 4.460 -0.001 0.000 0.313 1056 C C 0.322 175.449 174.990 0.228 0.000 1.198 1056 C CA -0.671 58.451 59.018 0.172 0.000 1.605 1056 C CB 1.762 29.556 27.740 0.090 0.000 2.196 1056 C HN 1.040 nan 8.230 nan 0.000 0.486 1057 T N 0.825 115.543 114.554 0.273 0.000 2.824 1057 T HA 0.256 4.606 4.350 -0.001 0.000 0.282 1057 T C -0.335 174.434 174.700 0.114 0.000 0.993 1057 T CA -0.217 62.014 62.100 0.218 0.000 0.967 1057 T CB 1.089 70.068 68.868 0.186 0.000 0.960 1057 T HN 0.859 nan 8.240 nan 0.000 0.441 1058 C N 5.612 124.889 119.300 -0.039 0.000 2.610 1058 C HA 0.194 4.653 4.460 -0.001 0.000 0.382 1058 C C 2.244 176.976 174.990 -0.430 0.000 1.287 1058 C CA -0.358 58.328 59.018 -0.552 0.000 1.640 1058 C CB -1.334 26.092 27.740 -0.523 0.000 2.335 1058 C HN 1.030 nan 8.230 nan 0.000 0.577 1059 R N 3.811 123.930 120.500 -0.635 0.000 2.073 1059 R HA 0.166 4.506 4.340 -0.001 0.000 0.234 1059 R C 1.155 177.268 176.300 -0.311 0.000 1.134 1059 R CA 2.016 57.772 56.100 -0.573 0.000 0.952 1059 R CB -0.152 29.503 30.300 -1.074 0.000 0.850 1059 R HN 0.991 nan 8.270 nan 0.000 0.433 1060 G N -0.452 108.135 108.800 -0.353 0.000 2.470 1060 G HA2 0.100 4.059 3.960 -0.001 0.000 0.145 1060 G HA3 0.100 4.059 3.960 -0.001 0.000 0.145 1060 G C -1.490 173.283 174.900 -0.212 0.000 1.223 1060 G CA -0.392 44.572 45.100 -0.226 0.000 1.058 1060 G HN 0.058 nan 8.290 nan 0.000 0.469 1061 I N 1.349 121.840 120.570 -0.132 0.000 2.474 1061 I HA 0.643 4.813 4.170 -0.001 0.000 0.294 1061 I C -0.521 175.552 176.117 -0.074 0.000 1.005 1061 I CA -0.910 60.330 61.300 -0.100 0.000 1.113 1061 I CB 1.397 39.356 38.000 -0.069 0.000 1.289 1061 I HN 0.508 nan 8.210 nan 0.000 0.436 1062 I N 5.986 126.517 120.570 -0.065 0.000 2.608 1062 I HA 0.355 4.525 4.170 -0.001 0.000 0.295 1062 I C -0.647 175.450 176.117 -0.032 0.000 1.049 1062 I CA -0.493 60.781 61.300 -0.043 0.000 1.063 1062 I CB 2.157 40.132 38.000 -0.041 0.000 1.248 1062 I HN 0.585 nan 8.210 nan 0.000 0.424 1063 N N 6.836 125.521 118.700 -0.024 0.000 2.422 1063 N HA 0.315 5.055 4.740 -0.001 0.000 0.266 1063 N C -1.584 173.913 175.510 -0.021 0.000 1.007 1063 N CA -0.213 52.824 53.050 -0.021 0.000 0.941 1063 N CB 1.512 39.989 38.487 -0.017 0.000 1.115 1063 N HN 0.308 nan 8.380 nan 0.000 0.492 1064 V N 4.391 124.292 119.914 -0.022 0.000 2.334 1064 V HA 0.223 4.343 4.120 -0.001 0.000 0.281 1064 V C 0.703 176.786 176.094 -0.020 0.000 1.016 1064 V CA -1.010 61.275 62.300 -0.024 0.000 0.832 1064 V CB 1.078 32.885 31.823 -0.027 0.000 0.999 1064 V HN 0.598 nan 8.190 nan 0.000 0.439 1065 K N 3.056 123.445 120.400 -0.019 0.000 2.530 1065 K HA 0.189 4.509 4.320 -0.001 0.000 0.280 1065 K C 1.337 177.929 176.600 -0.013 0.000 1.004 1065 K CA 1.362 57.640 56.287 -0.014 0.000 1.071 1065 K CB 0.154 32.646 32.500 -0.013 0.000 0.876 1065 K HN 1.143 nan 8.250 nan 0.000 0.487 1066 G N 3.327 112.120 108.800 -0.011 0.000 2.205 1066 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.261 1066 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.261 1066 G C 0.747 175.641 174.900 -0.010 0.000 0.980 1066 G CA 0.793 45.887 45.100 -0.009 0.000 0.632 1066 G HN 0.691 nan 8.290 nan 0.000 0.533 1067 K N -0.306 120.087 120.400 -0.012 0.000 2.481 1067 K HA 0.464 4.783 4.320 -0.001 0.000 0.210 1067 K C 1.617 178.209 176.600 -0.012 0.000 1.161 1067 K CA 1.074 57.353 56.287 -0.013 0.000 1.023 1067 K CB 0.454 32.945 32.500 -0.016 0.000 0.971 1067 K HN 1.565 nan 8.250 nan 0.000 0.577 1068 G N 1.150 109.943 108.800 -0.013 0.000 2.498 1068 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.251 1068 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.251 1068 G C -1.165 173.726 174.900 -0.015 0.000 1.170 1068 G CA -0.027 45.066 45.100 -0.013 0.000 0.944 1068 G HN 0.292 nan 8.290 nan 0.000 0.567 1069 D N 1.031 121.421 120.400 -0.016 0.000 2.192 1069 D HA 0.678 5.317 4.640 -0.001 0.000 0.246 1069 D C 0.303 176.591 176.300 -0.021 0.000 1.042 1069 D CA -0.068 53.920 54.000 -0.021 0.000 0.847 1069 D CB 1.650 42.437 40.800 -0.022 0.000 1.186 1069 D HN 0.468 nan 8.370 nan 0.000 0.461 1070 L N 0.690 121.897 121.223 -0.027 0.000 2.309 1070 L HA 0.480 4.819 4.340 -0.001 0.000 0.261 1070 L C 0.048 176.891 176.870 -0.045 0.000 1.021 1070 L CA -1.010 53.816 54.840 -0.023 0.000 0.823 1070 L CB 2.203 44.252 42.059 -0.016 0.000 1.366 1070 L HN 0.045 nan 8.230 nan 0.000 0.423 1071 K N 1.286 121.667 120.400 -0.033 0.000 2.316 1071 K HA 0.437 4.756 4.320 -0.001 0.000 0.267 1071 K C -0.699 175.847 176.600 -0.091 0.000 1.025 1071 K CA -0.348 55.879 56.287 -0.101 0.000 0.896 1071 K CB 1.209 33.668 32.500 -0.067 0.000 1.124 1071 K HN 0.743 nan 8.250 nan 0.000 0.451 1072 T N 0.394 114.809 114.554 -0.232 0.000 2.945 1072 T HA 0.487 4.837 4.350 -0.001 0.000 0.286 1072 T C -0.643 173.785 174.700 -0.454 0.000 1.025 1072 T CA -0.568 61.433 62.100 -0.166 0.000 1.039 1072 T CB 0.736 69.505 68.868 -0.163 0.000 1.068 1072 T HN 0.355 nan 8.240 nan 0.000 0.497 1073 Y N -0.706 119.447 120.300 -0.246 0.000 2.605 1073 Y HA 0.676 5.225 4.550 -0.001 0.000 0.343 1073 Y C -0.866 174.907 175.900 -0.213 0.000 1.036 1073 Y CA -1.941 56.001 58.100 -0.263 0.000 1.065 1073 Y CB 1.560 39.966 38.460 -0.089 0.000 1.288 1073 Y HN 0.576 nan 8.280 nan 0.000 0.481 1074 F N 0.834 120.898 119.950 0.190 0.000 2.411 1074 F HA 0.438 4.965 4.527 -0.000 0.000 0.352 1074 F C -0.191 175.696 175.800 0.145 0.000 1.123 1074 F CA -1.609 56.470 58.000 0.131 0.000 1.044 1074 F CB 1.063 40.120 39.000 0.094 0.000 1.135 1074 F HN 0.038 nan 8.300 nan 0.000 0.461 1075 V N 5.088 125.199 119.914 0.328 0.000 2.434 1075 V HA -0.040 4.080 4.120 -0.001 0.000 0.281 1075 V C 0.420 176.690 176.094 0.294 0.000 1.005 1075 V CA -0.352 62.106 62.300 0.263 0.000 1.089 1075 V CB -0.755 31.180 31.823 0.186 0.000 0.978 1075 V HN 0.573 nan 8.190 nan 0.000 0.474 1076 N N 4.038 122.895 118.700 0.261 0.000 2.492 1076 N HA 0.210 4.949 4.740 -0.001 0.000 0.262 1076 N C 0.244 175.880 175.510 0.210 0.000 1.202 1076 N CA 0.106 53.279 53.050 0.205 0.000 0.926 1076 N CB 1.166 39.747 38.487 0.157 0.000 1.078 1076 N HN 0.644 nan 8.380 nan 0.000 0.454 1077 T N 0.000 114.634 114.554 0.133 0.000 3.816 1077 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 1077 T CA 0.000 62.134 62.100 0.056 0.000 1.349 1077 T CB 0.000 68.820 68.868 -0.081 0.000 0.612 1077 T HN 0.000 nan 8.240 nan 0.000 0.658