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 1cjv_1_B DATA FIRST_RESID 879 DATA SEQUENCE HQSYDCVCVM FASIPDFKEF YTESDVNKEG LECLRLLNEI IADFDDLLSK DATA SEQUENCE PKFSGVEKIK TIGSTYMAAT GLSAXXXXXX 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 0.000 175.410 175.328 0.137 0.000 0.993 879 H CA 0.000 56.130 56.048 0.137 0.000 1.023 879 H CB 0.000 29.811 29.762 0.081 0.000 1.292 880 Q N 2.264 122.250 119.800 0.310 0.000 2.235 880 Q HA 0.388 4.728 4.340 -0.000 0.000 0.250 880 Q C -0.425 175.735 176.000 0.266 0.000 0.909 880 Q CA -0.551 55.386 55.803 0.223 0.000 0.910 880 Q CB 1.652 30.507 28.738 0.195 0.000 1.223 880 Q HN 0.471 nan 8.270 nan 0.000 0.432 881 S N 2.833 118.614 115.700 0.134 0.000 2.499 881 S HA 0.414 4.884 4.470 -0.000 0.000 0.279 881 S C -1.398 173.254 174.600 0.087 0.000 1.219 881 S CA -0.319 57.973 58.200 0.153 0.000 1.062 881 S CB 0.255 63.506 63.200 0.084 0.000 0.978 881 S HN 0.494 nan 8.310 nan 0.000 0.489 882 Y N 2.040 122.377 120.300 0.062 0.000 2.587 882 Y HA 0.441 4.991 4.550 -0.000 0.000 0.337 882 Y C 1.186 177.120 175.900 0.056 0.000 1.065 882 Y CA -0.782 57.350 58.100 0.053 0.000 1.126 882 Y CB 1.556 40.044 38.460 0.048 0.000 1.279 882 Y HN 0.644 nan 8.280 nan 0.000 0.489 883 D N -0.450 120.079 120.400 0.215 0.000 2.525 883 D HA 0.060 4.700 4.640 -0.000 0.000 0.248 883 D C -0.472 175.948 176.300 0.199 0.000 1.000 883 D CA 0.905 55.002 54.000 0.161 0.000 0.923 883 D CB 0.675 41.541 40.800 0.110 0.000 1.101 883 D HN 0.302 nan 8.370 nan 0.000 0.493 884 C N 2.220 121.666 119.300 0.242 0.000 2.386 884 C HA 0.581 5.040 4.460 -0.000 0.000 0.318 884 C C -0.629 174.543 174.990 0.303 0.000 1.128 884 C CA -0.359 58.856 59.018 0.328 0.000 1.438 884 C CB -0.537 27.452 27.740 0.415 0.000 1.987 884 C HN -0.110 nan 8.230 nan 0.000 0.426 885 V N 4.632 124.699 119.914 0.254 0.000 2.709 885 V HA 0.485 4.605 4.120 -0.000 0.000 0.308 885 V C -0.142 176.074 176.094 0.204 0.000 1.062 885 V CA -0.606 61.779 62.300 0.141 0.000 0.901 885 V CB 1.825 33.644 31.823 -0.007 0.000 1.003 885 V HN 0.850 nan 8.190 nan 0.000 0.425 886 C N 6.422 125.840 119.300 0.196 0.000 2.239 886 C HA 0.744 5.204 4.460 -0.000 0.000 0.325 886 C C 0.004 175.036 174.990 0.070 0.000 1.231 886 C CA -0.269 58.854 59.018 0.174 0.000 1.652 886 C CB -0.431 27.415 27.740 0.176 0.000 2.284 886 C HN 0.692 nan 8.230 nan 0.000 0.499 887 V N 7.916 127.869 119.914 0.066 0.000 2.617 887 V HA 0.564 4.683 4.120 -0.000 0.000 0.298 887 V C 0.181 176.301 176.094 0.044 0.000 1.048 887 V CA -0.413 61.893 62.300 0.010 0.000 0.964 887 V CB 1.654 33.504 31.823 0.044 0.000 1.004 887 V HN 0.921 nan 8.190 nan 0.000 0.466 888 M N 3.984 123.557 119.600 -0.044 0.000 2.378 888 M HA 0.594 5.074 4.480 -0.000 0.000 0.289 888 M C -2.466 173.784 176.300 -0.083 0.000 1.136 888 M CA -0.372 54.944 55.300 0.027 0.000 0.917 888 M CB 2.149 34.763 32.600 0.023 0.000 1.669 888 M HN 0.546 nan 8.290 nan 0.000 0.461 889 F N 3.104 123.066 119.950 0.021 0.000 2.445 889 F HA 0.649 5.176 4.527 -0.000 0.000 0.348 889 F C 0.041 175.859 175.800 0.031 0.000 1.125 889 F CA -0.544 57.474 58.000 0.029 0.000 0.983 889 F CB 1.995 41.001 39.000 0.010 0.000 1.198 889 F HN 0.643 nan 8.300 nan 0.000 0.436 890 A N 2.854 125.782 122.820 0.180 0.000 2.273 890 A HA 0.716 5.036 4.320 -0.000 0.000 0.320 890 A C -0.316 177.350 177.584 0.136 0.000 1.358 890 A CA -0.392 51.706 52.037 0.102 0.000 0.910 890 A CB 0.359 19.348 19.000 -0.019 0.000 1.159 890 A HN 0.576 nan 8.150 nan 0.000 0.526 891 S N 1.297 117.069 115.700 0.119 0.000 2.651 891 S HA 0.641 5.111 4.470 -0.000 0.000 0.291 891 S C -0.027 174.625 174.600 0.088 0.000 1.141 891 S CA -0.374 57.891 58.200 0.108 0.000 1.027 891 S CB 0.968 64.229 63.200 0.102 0.000 1.043 891 S HN 0.567 nan 8.310 nan 0.000 0.530 892 I N 2.714 123.328 120.570 0.072 0.000 2.778 892 I HA 0.239 4.408 4.170 -0.000 0.000 0.285 892 I C -2.110 174.084 176.117 0.130 0.000 1.236 892 I CA -1.909 59.432 61.300 0.069 0.000 1.089 892 I CB 1.067 39.031 38.000 -0.060 0.000 1.601 892 I HN 0.384 nan 8.210 nan 0.000 0.573 893 P HA -0.188 nan 4.420 nan 0.000 0.218 893 P C 0.868 178.282 177.300 0.190 0.000 1.146 893 P CA 1.404 64.590 63.100 0.143 0.000 0.820 893 P CB 0.177 31.945 31.700 0.113 0.000 0.778 894 D N -2.458 118.092 120.400 0.251 0.000 2.363 894 D HA -0.042 4.598 4.640 -0.000 0.000 0.220 894 D C 1.475 178.037 176.300 0.438 0.000 0.994 894 D CA 0.343 54.539 54.000 0.326 0.000 0.890 894 D CB -0.433 40.600 40.800 0.388 0.000 0.906 894 D HN 0.172 nan 8.370 nan 0.000 0.530 895 F N 2.181 122.257 119.950 0.209 0.000 2.113 895 F HA -0.117 4.409 4.527 -0.000 0.000 0.297 895 F C 2.261 178.237 175.800 0.293 0.000 1.103 895 F CA 1.231 59.348 58.000 0.195 0.000 1.248 895 F CB 0.063 39.018 39.000 -0.075 0.000 0.999 895 F HN -0.246 nan 8.300 nan 0.000 0.475 896 K N 0.332 120.873 120.400 0.234 0.000 2.127 896 K HA -0.311 4.009 4.320 -0.000 0.000 0.208 896 K C 2.156 178.819 176.600 0.104 0.000 1.047 896 K CA 2.120 58.496 56.287 0.149 0.000 0.927 896 K CB -0.345 32.242 32.500 0.146 0.000 0.716 896 K HN 0.478 nan 8.250 nan 0.000 0.450 897 E N -0.636 119.637 120.200 0.121 0.000 2.107 897 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 897 E C 1.756 178.399 176.600 0.070 0.000 0.982 897 E CA 0.789 57.246 56.400 0.095 0.000 0.809 897 E CB -0.158 29.610 29.700 0.114 0.000 0.756 897 E HN 0.395 nan 8.360 nan 0.000 0.459 898 F N 0.505 120.424 119.950 -0.052 0.000 2.293 898 F HA -0.088 4.438 4.527 -0.001 0.000 0.300 898 F C 0.461 176.147 175.800 -0.189 0.000 1.086 898 F CA 0.437 58.381 58.000 -0.094 0.000 1.375 898 F CB -0.110 38.896 39.000 0.011 0.000 1.045 898 F HN -0.008 nan 8.300 nan 0.000 0.516 899 Y N 2.828 122.852 120.300 -0.459 0.000 2.496 899 Y HA 0.327 4.877 4.550 -0.000 0.000 0.334 899 Y C 0.288 176.008 175.900 -0.300 0.000 1.080 899 Y CA -0.185 57.645 58.100 -0.449 0.000 1.355 899 Y CB 0.027 38.312 38.460 -0.291 0.000 1.193 899 Y HN 0.140 nan 8.280 nan 0.000 0.523 900 T N 2.012 116.034 114.554 -0.886 0.000 2.887 900 T HA 0.503 4.852 4.350 -0.000 0.000 0.292 900 T C -1.033 173.211 174.700 -0.760 0.000 1.087 900 T CA -1.145 60.560 62.100 -0.659 0.000 1.009 900 T CB 1.890 70.504 68.868 -0.423 0.000 1.203 900 T HN 0.624 nan 8.240 nan 0.000 0.518 901 E N 0.909 120.845 120.200 -0.440 0.000 2.518 901 E HA 0.503 4.852 4.350 -0.000 0.000 0.240 901 E C -0.757 175.733 176.600 -0.184 0.000 0.996 901 E CA -0.456 55.761 56.400 -0.305 0.000 0.768 901 E CB 0.861 30.441 29.700 -0.200 0.000 1.329 901 E HN 0.828 nan 8.360 nan 0.000 0.408 902 S N 1.612 117.211 115.700 -0.168 0.000 2.709 902 S HA 0.365 4.835 4.470 -0.000 0.000 0.302 902 S C 0.259 174.810 174.600 -0.081 0.000 1.127 902 S CA -0.669 57.463 58.200 -0.114 0.000 0.905 902 S CB 1.449 64.578 63.200 -0.119 0.000 1.151 902 S HN 0.200 nan 8.310 nan 0.000 0.510 903 D N 0.524 120.888 120.400 -0.060 0.000 2.194 903 D HA 0.035 4.675 4.640 -0.000 0.000 0.204 903 D C 1.887 178.164 176.300 -0.039 0.000 0.964 903 D CA 0.778 54.753 54.000 -0.042 0.000 0.846 903 D CB -0.296 40.484 40.800 -0.033 0.000 0.962 903 D HN 0.294 nan 8.370 nan 0.000 0.490 904 V N 1.774 121.659 119.914 -0.047 0.000 2.307 904 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 904 V C 1.550 177.621 176.094 -0.038 0.000 1.045 904 V CA 1.752 64.028 62.300 -0.040 0.000 1.024 904 V CB -0.696 31.100 31.823 -0.045 0.000 0.651 904 V HN 0.315 nan 8.190 nan 0.000 0.449 905 N N -0.134 118.529 118.700 -0.062 0.000 2.421 905 N HA -0.051 4.689 4.740 -0.000 0.000 0.201 905 N C 0.402 175.888 175.510 -0.040 0.000 1.198 905 N CA 0.049 53.065 53.050 -0.058 0.000 0.838 905 N CB -0.760 37.660 38.487 -0.111 0.000 1.011 905 N HN 0.485 nan 8.380 nan 0.000 0.463 906 K N 0.062 120.444 120.400 -0.030 0.000 3.148 906 K HA -0.227 4.093 4.320 -0.000 0.000 0.267 906 K C -0.724 175.867 176.600 -0.015 0.000 0.996 906 K CA 0.720 56.999 56.287 -0.013 0.000 0.737 906 K CB -1.419 31.085 32.500 0.008 0.000 1.308 906 K HN 0.297 nan 8.250 nan 0.000 0.470 907 E N -1.695 118.479 120.200 -0.043 0.000 2.513 907 E HA -0.219 4.131 4.350 -0.000 0.000 0.257 907 E C 0.799 177.372 176.600 -0.045 0.000 1.098 907 E CA 1.736 58.108 56.400 -0.046 0.000 0.752 907 E CB -1.637 28.059 29.700 -0.005 0.000 1.324 907 E HN 0.873 nan 8.360 nan 0.000 0.403 908 G N -1.352 107.380 108.800 -0.113 0.000 2.159 908 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.256 908 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.256 908 G C 0.812 175.792 174.900 0.133 0.000 0.977 908 G CA 0.499 45.533 45.100 -0.109 0.000 0.652 908 G HN 0.482 nan 8.290 nan 0.000 0.531 909 L N 0.530 121.805 121.223 0.086 0.000 2.056 909 L HA 0.214 4.554 4.340 -0.000 0.000 0.207 909 L C 2.489 179.433 176.870 0.123 0.000 1.078 909 L CA 2.687 57.593 54.840 0.110 0.000 0.749 909 L CB -0.222 41.878 42.059 0.069 0.000 0.901 909 L HN 0.199 nan 8.230 nan 0.000 0.433 910 E N -0.619 119.635 120.200 0.089 0.000 2.153 910 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 910 E C 2.316 179.036 176.600 0.200 0.000 0.988 910 E CA 1.432 57.900 56.400 0.113 0.000 0.811 910 E CB -0.738 29.005 29.700 0.071 0.000 0.746 910 E HN 0.601 nan 8.360 nan 0.000 0.466 911 C N 0.350 119.776 119.300 0.211 0.000 2.457 911 C HA 0.014 4.473 4.460 -0.000 0.000 0.278 911 C C 2.755 178.076 174.990 0.552 0.000 1.309 911 C CA 0.080 59.344 59.018 0.410 0.000 1.735 911 C CB -1.031 26.857 27.740 0.247 0.000 1.992 911 C HN 0.346 nan 8.230 nan 0.000 0.493 912 L N 0.508 121.975 121.223 0.407 0.000 2.275 912 L HA -0.093 4.247 4.340 -0.000 0.000 0.215 912 L C 2.839 179.820 176.870 0.184 0.000 1.119 912 L CA 1.021 56.037 54.840 0.293 0.000 0.790 912 L CB -0.605 41.576 42.059 0.202 0.000 0.919 912 L HN 0.366 nan 8.230 nan 0.000 0.443 913 R N 0.150 120.760 120.500 0.183 0.000 2.092 913 R HA -0.184 4.155 4.340 -0.000 0.000 0.231 913 R C 2.257 178.626 176.300 0.115 0.000 1.119 913 R CA 1.203 57.376 56.100 0.122 0.000 0.970 913 R CB -0.082 30.288 30.300 0.117 0.000 0.864 913 R HN 0.200 nan 8.270 nan 0.000 0.440 914 L N 0.662 122.004 121.223 0.198 0.000 2.072 914 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 914 L C 2.000 178.887 176.870 0.028 0.000 1.079 914 L CA 1.350 56.288 54.840 0.164 0.000 0.752 914 L CB -0.549 41.691 42.059 0.303 0.000 0.906 914 L HN 0.217 nan 8.230 nan 0.000 0.436 915 L N 0.027 121.264 121.223 0.023 0.000 2.083 915 L HA -0.212 4.127 4.340 -0.000 0.000 0.209 915 L C 2.244 178.973 176.870 -0.236 0.000 1.083 915 L CA 1.930 56.588 54.840 -0.302 0.000 0.752 915 L CB -1.126 40.645 42.059 -0.480 0.000 0.899 915 L HN 0.490 nan 8.230 nan 0.000 0.433 916 N N -0.565 118.072 118.700 -0.105 0.000 2.120 916 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 916 N C 1.740 177.183 175.510 -0.111 0.000 1.024 916 N CA 1.495 54.490 53.050 -0.090 0.000 0.852 916 N CB -0.053 38.417 38.487 -0.028 0.000 1.003 916 N HN 0.356 nan 8.380 nan 0.000 0.424 917 E N 0.367 120.511 120.200 -0.093 0.000 2.077 917 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 917 E C 2.175 178.656 176.600 -0.199 0.000 0.989 917 E CA 0.799 57.138 56.400 -0.102 0.000 0.800 917 E CB -0.300 29.366 29.700 -0.058 0.000 0.746 917 E HN 0.536 nan 8.360 nan 0.000 0.452 918 I N 1.102 121.491 120.570 -0.302 0.000 2.127 918 I HA -0.268 3.902 4.170 -0.000 0.000 0.241 918 I C 2.235 177.884 176.117 -0.781 0.000 1.075 918 I CA 0.819 61.781 61.300 -0.562 0.000 1.334 918 I CB -0.303 37.310 38.000 -0.645 0.000 1.040 918 I HN 0.077 nan 8.210 nan 0.000 0.405 919 I N 1.112 121.373 120.570 -0.515 0.000 2.361 919 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 919 I C 2.812 178.868 176.117 -0.102 0.000 1.133 919 I CA 1.481 62.604 61.300 -0.294 0.000 1.413 919 I CB -1.835 36.076 38.000 -0.149 0.000 1.073 919 I HN 0.170 nan 8.210 nan 0.000 0.424 920 A N 0.816 123.565 122.820 -0.118 0.000 1.855 920 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 920 A C 2.028 179.608 177.584 -0.007 0.000 1.191 920 A CA 1.839 53.857 52.037 -0.033 0.000 0.613 920 A CB -0.819 18.156 19.000 -0.041 0.000 0.829 920 A HN 0.296 nan 8.150 nan 0.000 0.442 921 D N -1.038 119.319 120.400 -0.071 0.000 2.228 921 D HA -0.127 4.513 4.640 -0.000 0.000 0.203 921 D C 1.430 177.827 176.300 0.161 0.000 0.988 921 D CA 1.045 55.046 54.000 0.001 0.000 0.864 921 D CB -0.215 40.555 40.800 -0.049 0.000 0.928 921 D HN 0.417 nan 8.370 nan 0.000 0.469 922 F N 0.696 120.576 119.950 -0.117 0.000 2.219 922 F HA 0.007 4.534 4.527 -0.000 0.000 0.294 922 F C 2.046 177.802 175.800 -0.074 0.000 1.086 922 F CA 0.492 58.347 58.000 -0.242 0.000 1.330 922 F CB -0.806 37.930 39.000 -0.440 0.000 1.047 922 F HN -0.094 nan 8.300 nan 0.000 0.495 923 D N 0.212 120.786 120.400 0.290 0.000 2.263 923 D HA -0.140 4.499 4.640 -0.000 0.000 0.208 923 D C 1.584 177.987 176.300 0.173 0.000 0.971 923 D CA 0.987 55.145 54.000 0.263 0.000 0.867 923 D CB -0.326 40.590 40.800 0.192 0.000 0.929 923 D HN 0.213 nan 8.370 nan 0.000 0.492 924 D N -0.072 120.406 120.400 0.130 0.000 2.264 924 D HA -0.039 4.601 4.640 -0.000 0.000 0.208 924 D C 2.206 178.584 176.300 0.131 0.000 0.966 924 D CA 0.154 54.217 54.000 0.105 0.000 0.864 924 D CB 0.009 40.853 40.800 0.073 0.000 0.933 924 D HN 0.282 nan 8.370 nan 0.000 0.499 925 L N 0.172 121.480 121.223 0.142 0.000 2.141 925 L HA -0.085 4.254 4.340 -0.000 0.000 0.209 925 L C 2.318 179.373 176.870 0.308 0.000 1.094 925 L CA 0.439 55.400 54.840 0.202 0.000 0.763 925 L CB -0.332 41.744 42.059 0.029 0.000 0.908 925 L HN 0.031 nan 8.230 nan 0.000 0.437 926 L N -0.931 120.437 121.223 0.242 0.000 2.263 926 L HA -0.209 4.131 4.340 -0.000 0.000 0.216 926 L C 2.422 179.386 176.870 0.157 0.000 1.111 926 L CA 0.842 55.781 54.840 0.166 0.000 0.773 926 L CB -0.562 41.565 42.059 0.113 0.000 0.906 926 L HN 0.173 nan 8.230 nan 0.000 0.439 927 S N -1.476 114.315 115.700 0.153 0.000 2.496 927 S HA 0.028 4.498 4.470 -0.000 0.000 0.224 927 S C 0.752 175.426 174.600 0.124 0.000 0.996 927 S CA 0.276 58.544 58.200 0.114 0.000 0.927 927 S CB 0.036 63.287 63.200 0.086 0.000 0.774 927 S HN 0.201 nan 8.310 nan 0.000 0.524 928 K N 2.258 122.776 120.400 0.197 0.000 2.416 928 K HA 0.105 4.425 4.320 -0.000 0.000 0.283 928 K C -2.016 174.634 176.600 0.084 0.000 1.037 928 K CA -1.575 54.808 56.287 0.160 0.000 0.995 928 K CB 0.227 32.899 32.500 0.287 0.000 0.938 928 K HN -0.012 nan 8.250 nan 0.000 0.475 929 P HA -0.254 nan 4.420 nan 0.000 0.217 929 P C 0.985 178.233 177.300 -0.087 0.000 1.151 929 P CA 1.712 64.797 63.100 -0.025 0.000 0.849 929 P CB 0.160 31.841 31.700 -0.032 0.000 0.787 930 K N -1.630 118.637 120.400 -0.220 0.000 2.442 930 K HA -0.070 4.250 4.320 -0.000 0.000 0.198 930 K C 0.606 176.937 176.600 -0.449 0.000 1.044 930 K CA 1.327 57.382 56.287 -0.386 0.000 0.948 930 K CB -0.649 31.500 32.500 -0.585 0.000 0.762 930 K HN 0.103 nan 8.250 nan 0.000 0.472 931 F N 1.417 121.382 119.950 0.024 0.000 2.654 931 F HA 0.199 4.726 4.527 -0.001 0.000 0.303 931 F C 1.546 177.303 175.800 -0.072 0.000 1.099 931 F CA -0.630 57.356 58.000 -0.023 0.000 1.270 931 F CB 0.527 39.543 39.000 0.028 0.000 1.024 931 F HN 0.072 nan 8.300 nan 0.000 0.548 932 S N -0.755 114.996 115.700 0.084 0.000 2.465 932 S HA -0.118 4.352 4.470 -0.000 0.000 0.241 932 S C 2.158 176.763 174.600 0.009 0.000 1.000 932 S CA 1.162 59.384 58.200 0.037 0.000 0.964 932 S CB -0.755 62.454 63.200 0.016 0.000 0.763 932 S HN 0.379 nan 8.310 nan 0.000 0.512 933 G N 0.626 109.433 108.800 0.013 0.000 3.042 933 G HA2 0.347 4.307 3.960 -0.000 0.000 0.212 933 G HA3 0.347 4.307 3.960 -0.000 0.000 0.212 933 G C 0.164 175.030 174.900 -0.056 0.000 1.166 933 G CA -0.177 44.918 45.100 -0.009 0.000 0.767 933 G HN 0.438 nan 8.290 nan 0.000 0.546 934 V N 1.378 121.226 119.914 -0.110 0.000 2.461 934 V HA 0.304 4.424 4.120 -0.000 0.000 0.275 934 V C -0.447 175.530 176.094 -0.194 0.000 1.047 934 V CA -0.731 61.415 62.300 -0.258 0.000 0.955 934 V CB 1.594 33.024 31.823 -0.655 0.000 0.988 934 V HN 0.071 nan 8.190 nan 0.000 0.471 935 E N 3.914 124.018 120.200 -0.160 0.000 2.092 935 E HA 0.235 4.585 4.350 -0.000 0.000 0.271 935 E C -0.246 176.293 176.600 -0.101 0.000 0.919 935 E CA -0.551 55.789 56.400 -0.100 0.000 0.760 935 E CB 1.653 31.319 29.700 -0.058 0.000 1.106 935 E HN 0.568 nan 8.360 nan 0.000 0.408 936 K N 5.287 125.645 120.400 -0.070 0.000 2.378 936 K HA 0.084 4.404 4.320 -0.000 0.000 0.288 936 K C 0.898 177.421 176.600 -0.128 0.000 1.057 936 K CA -0.350 55.890 56.287 -0.079 0.000 0.971 936 K CB 0.403 32.882 32.500 -0.035 0.000 0.975 936 K HN 0.349 nan 8.250 nan 0.000 0.475 937 I N 3.497 123.950 120.570 -0.195 0.000 2.206 937 I HA -0.117 4.053 4.170 -0.000 0.000 0.239 937 I C 0.606 176.589 176.117 -0.223 0.000 1.078 937 I CA 1.329 62.505 61.300 -0.208 0.000 1.367 937 I CB -0.980 36.841 38.000 -0.298 0.000 1.078 937 I HN 0.733 nan 8.210 nan 0.000 0.413 938 K N -0.868 119.353 120.400 -0.300 0.000 2.755 938 K HA 0.361 4.680 4.320 -0.000 0.000 0.294 938 K C -1.171 175.224 176.600 -0.341 0.000 1.060 938 K CA -0.756 55.366 56.287 -0.275 0.000 0.845 938 K CB 0.767 33.145 32.500 -0.202 0.000 1.539 938 K HN -0.200 nan 8.250 nan 0.000 0.379 939 T N 1.426 115.825 114.554 -0.259 0.000 2.809 939 T HA 0.472 4.822 4.350 -0.000 0.000 0.296 939 T C -0.480 174.144 174.700 -0.126 0.000 1.015 939 T CA -0.557 61.407 62.100 -0.226 0.000 0.954 939 T CB 0.004 68.749 68.868 -0.204 0.000 0.950 939 T HN 0.388 nan 8.240 nan 0.000 0.450 940 I N 3.702 124.226 120.570 -0.077 0.000 2.291 940 I HA 0.482 4.651 4.170 -0.000 0.000 0.290 940 I C 1.361 177.466 176.117 -0.021 0.000 1.050 940 I CA 0.303 61.588 61.300 -0.026 0.000 1.245 940 I CB 0.116 38.139 38.000 0.038 0.000 1.405 940 I HN 0.917 nan 8.210 nan 0.000 0.478 941 G N 5.234 114.008 108.800 -0.042 0.000 2.601 941 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.306 941 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.306 941 G C 0.697 175.539 174.900 -0.096 0.000 1.172 941 G CA 0.538 45.608 45.100 -0.049 0.000 0.966 941 G HN 0.835 nan 8.290 nan 0.000 0.542 942 S N -0.501 115.146 115.700 -0.088 0.000 2.664 942 S HA 0.553 5.023 4.470 -0.000 0.000 0.245 942 S C 0.313 174.877 174.600 -0.059 0.000 1.019 942 S CA 0.962 59.051 58.200 -0.186 0.000 0.996 942 S CB 0.672 63.691 63.200 -0.301 0.000 0.878 942 S HN 0.914 nan 8.310 nan 0.000 0.493 943 T N 2.464 117.026 114.554 0.013 0.000 2.795 943 T HA 0.389 4.738 4.350 -0.000 0.000 0.282 943 T C -1.436 173.331 174.700 0.112 0.000 0.980 943 T CA -0.248 61.912 62.100 0.099 0.000 1.012 943 T CB 0.686 69.638 68.868 0.139 0.000 0.936 943 T HN 0.364 nan 8.240 nan 0.000 0.457 944 Y N 4.097 124.419 120.300 0.035 0.000 2.367 944 Y HA 0.524 5.074 4.550 -0.000 0.000 0.342 944 Y C -0.058 175.788 175.900 -0.091 0.000 0.979 944 Y CA -0.992 57.115 58.100 0.011 0.000 1.161 944 Y CB 0.833 39.359 38.460 0.110 0.000 1.155 944 Y HN 0.557 nan 8.280 nan 0.000 0.503 945 M N 6.294 125.763 119.600 -0.218 0.000 2.205 945 M HA 0.778 5.257 4.480 -0.000 0.000 0.344 945 M C -1.528 174.591 176.300 -0.301 0.000 1.085 945 M CA -0.263 54.774 55.300 -0.437 0.000 1.001 945 M CB 0.682 32.876 32.600 -0.676 0.000 1.626 945 M HN 0.761 nan 8.290 nan 0.000 0.442 946 A N 3.739 126.429 122.820 -0.217 0.000 2.593 946 A HA 1.035 5.355 4.320 -0.000 0.000 0.290 946 A C -1.838 175.647 177.584 -0.165 0.000 1.126 946 A CA -0.439 51.522 52.037 -0.127 0.000 0.695 946 A CB 1.682 20.713 19.000 0.051 0.000 1.290 946 A HN 1.106 nan 8.150 nan 0.000 0.414 947 A N -0.261 122.467 122.820 -0.154 0.000 2.594 947 A HA 0.911 5.231 4.320 -0.000 0.000 0.295 947 A C -0.421 177.094 177.584 -0.115 0.000 1.071 947 A CA 0.132 52.092 52.037 -0.128 0.000 0.685 947 A CB 1.263 20.171 19.000 -0.153 0.000 1.285 947 A HN 2.133 nan 8.150 nan 0.000 0.405 948 T N -1.838 112.678 114.554 -0.063 0.000 2.893 948 T HA 0.716 5.066 4.350 -0.000 0.000 0.291 948 T C 0.690 175.327 174.700 -0.104 0.000 1.028 948 T CA 0.120 62.191 62.100 -0.049 0.000 0.995 948 T CB 1.515 70.408 68.868 0.041 0.000 1.051 948 T HN 2.588 nan 8.240 nan 0.000 0.470 949 G N 0.974 109.651 108.800 -0.206 0.000 2.184 949 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.206 949 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.206 949 G C 0.585 175.394 174.900 -0.152 0.000 0.995 949 G CA -0.036 44.839 45.100 -0.374 0.000 0.651 949 G HN 0.790 nan 8.290 nan 0.000 0.511 950 L N 1.266 122.391 121.223 -0.164 0.000 2.650 950 L HA 0.183 4.522 4.340 -0.000 0.000 0.235 950 L C 2.041 178.971 176.870 0.099 0.000 1.149 950 L CA 1.011 55.736 54.840 -0.192 0.000 0.887 950 L CB 0.120 42.042 42.059 -0.229 0.000 1.021 950 L HN 0.252 nan 8.230 nan 0.000 0.441 951 S N -0.648 115.092 115.700 0.066 0.000 2.524 951 S HA 0.297 4.767 4.470 -0.000 0.000 0.215 951 S C 0.928 175.572 174.600 0.073 0.000 0.986 951 S CA 0.022 58.259 58.200 0.062 0.000 0.911 951 S CB 0.451 63.654 63.200 0.005 0.000 0.805 951 S HN 0.391 nan 8.310 nan 0.000 0.501 965 Q N -0.365 119.399 119.800 -0.059 0.000 2.389 965 Q HA 0.119 4.458 4.340 -0.000 0.000 0.201 965 Q C 0.598 176.511 176.000 -0.145 0.000 0.956 965 Q CA 0.850 56.566 55.803 -0.144 0.000 0.871 965 Q CB 0.239 28.775 28.738 -0.337 0.000 0.990 965 Q HN 0.359 nan 8.270 nan 0.000 0.554 966 Y N 1.385 121.637 120.300 -0.079 0.000 2.578 966 Y HA -0.035 4.514 4.550 -0.000 0.000 0.297 966 Y C 2.004 177.730 175.900 -0.290 0.000 1.176 966 Y CA 0.471 58.423 58.100 -0.247 0.000 1.315 966 Y CB -0.595 37.747 38.460 -0.197 0.000 1.031 966 Y HN 0.276 nan 8.280 nan 0.000 0.524 967 M N -0.788 118.822 119.600 0.017 0.000 2.426 967 M HA -0.233 4.246 4.480 -0.000 0.000 0.261 967 M C 1.930 178.257 176.300 0.045 0.000 1.068 967 M CA 1.984 57.306 55.300 0.036 0.000 1.066 967 M CB -0.917 31.718 32.600 0.059 0.000 1.399 967 M HN 0.346 nan 8.290 nan 0.000 0.449 968 H N 0.697 119.813 119.070 0.077 0.000 2.423 968 H HA 0.005 4.561 4.556 -0.000 0.000 0.297 968 H C 1.852 177.207 175.328 0.045 0.000 1.075 968 H CA 1.579 57.661 56.048 0.058 0.000 1.342 968 H CB -0.780 29.013 29.762 0.051 0.000 1.395 968 H HN 0.544 nan 8.280 nan 0.000 0.530 969 I N 1.372 121.845 120.570 -0.160 0.000 2.439 969 I HA -0.093 4.077 4.170 -0.000 0.000 0.251 969 I C 2.873 178.953 176.117 -0.061 0.000 1.139 969 I CA 1.051 62.279 61.300 -0.119 0.000 1.438 969 I CB -0.341 37.477 38.000 -0.303 0.000 1.085 969 I HN 0.345 nan 8.210 nan 0.000 0.427 970 G N -0.008 108.789 108.800 -0.006 0.000 2.421 970 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 970 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 970 G C 1.656 176.633 174.900 0.129 0.000 1.143 970 G CA 0.981 46.143 45.100 0.104 0.000 0.784 970 G HN 0.233 nan 8.290 nan 0.000 0.541 971 T N 0.906 115.536 114.554 0.127 0.000 2.867 971 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 971 T C 2.281 177.096 174.700 0.191 0.000 1.057 971 T CA 1.316 63.525 62.100 0.181 0.000 1.136 971 T CB -0.142 68.825 68.868 0.165 0.000 0.874 971 T HN 0.198 nan 8.240 nan 0.000 0.466 972 M N 0.861 120.519 119.600 0.097 0.000 2.175 972 M HA 0.006 4.486 4.480 -0.000 0.000 0.264 972 M C 2.014 178.326 176.300 0.020 0.000 1.063 972 M CA 1.202 56.538 55.300 0.060 0.000 1.119 972 M CB -0.449 32.164 32.600 0.022 0.000 1.377 972 M HN 0.036 nan 8.290 nan 0.000 0.415 973 V N 0.007 119.877 119.914 -0.074 0.000 2.515 973 V HA -0.182 3.937 4.120 -0.000 0.000 0.250 973 V C 2.320 178.304 176.094 -0.183 0.000 1.058 973 V CA 1.484 63.627 62.300 -0.261 0.000 1.064 973 V CB -0.747 30.786 31.823 -0.482 0.000 0.675 973 V HN 0.409 nan 8.190 nan 0.000 0.461 974 E N -0.685 119.580 120.200 0.107 0.000 2.204 974 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 974 E C 1.944 178.754 176.600 0.350 0.000 0.989 974 E CA 1.048 57.637 56.400 0.315 0.000 0.824 974 E CB -0.176 29.773 29.700 0.415 0.000 0.756 974 E HN 0.624 nan 8.360 nan 0.000 0.477 975 F N 1.148 121.103 119.950 0.007 0.000 2.234 975 F HA 0.042 4.569 4.527 -0.000 0.000 0.296 975 F C 2.183 177.767 175.800 -0.359 0.000 1.089 975 F CA 0.936 58.694 58.000 -0.403 0.000 1.343 975 F CB -0.245 38.482 39.000 -0.454 0.000 1.040 975 F HN -0.051 nan 8.300 nan 0.000 0.498 976 A N -0.747 121.936 122.820 -0.228 0.000 1.972 976 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 976 A C 1.929 179.343 177.584 -0.284 0.000 1.169 976 A CA 1.560 53.398 52.037 -0.332 0.000 0.635 976 A CB -1.267 17.549 19.000 -0.308 0.000 0.810 976 A HN 0.467 nan 8.150 nan 0.000 0.446 977 Y N -0.360 119.847 120.300 -0.155 0.000 2.263 977 Y HA 0.061 4.611 4.550 -0.000 0.000 0.292 977 Y C 2.894 178.685 175.900 -0.181 0.000 1.130 977 Y CA 0.102 58.133 58.100 -0.115 0.000 1.179 977 Y CB -0.978 37.475 38.460 -0.010 0.000 0.998 977 Y HN 0.325 nan 8.280 nan 0.000 0.532 978 A N 0.086 122.855 122.820 -0.085 0.000 1.902 978 A HA -0.142 4.177 4.320 -0.000 0.000 0.217 978 A C 2.311 179.634 177.584 -0.435 0.000 1.181 978 A CA 1.400 53.309 52.037 -0.213 0.000 0.623 978 A CB -1.091 17.739 19.000 -0.284 0.000 0.818 978 A HN 0.437 nan 8.150 nan 0.000 0.443 979 L N -0.366 120.411 121.223 -0.743 0.000 2.079 979 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 979 L C 2.469 179.008 176.870 -0.551 0.000 1.081 979 L CA 1.109 55.337 54.840 -1.021 0.000 0.752 979 L CB -0.624 40.628 42.059 -1.345 0.000 0.896 979 L HN 0.268 nan 8.230 nan 0.000 0.433 980 V N 0.077 119.815 119.914 -0.293 0.000 2.427 980 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 980 V C 2.624 178.682 176.094 -0.061 0.000 1.051 980 V CA 1.868 64.103 62.300 -0.107 0.000 1.048 980 V CB -1.150 30.663 31.823 -0.017 0.000 0.666 980 V HN 0.556 nan 8.190 nan 0.000 0.456 981 G N -0.281 108.473 108.800 -0.077 0.000 2.422 981 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.218 981 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.218 981 G C 1.666 176.552 174.900 -0.023 0.000 1.140 981 G CA 0.433 45.508 45.100 -0.041 0.000 0.775 981 G HN 0.355 nan 8.290 nan 0.000 0.545 982 K N -0.235 120.144 120.400 -0.035 0.000 2.103 982 K HA 0.101 4.421 4.320 -0.000 0.000 0.204 982 K C 2.307 178.980 176.600 0.122 0.000 1.052 982 K CA 0.320 56.640 56.287 0.055 0.000 0.945 982 K CB -0.501 32.078 32.500 0.132 0.000 0.722 982 K HN 0.309 nan 8.250 nan 0.000 0.443 983 L N 1.961 123.279 121.223 0.158 0.000 2.156 983 L HA -0.107 4.232 4.340 -0.000 0.000 0.208 983 L C 1.333 178.261 176.870 0.096 0.000 1.095 983 L CA 1.764 56.702 54.840 0.162 0.000 0.770 983 L CB -0.434 41.742 42.059 0.195 0.000 0.914 983 L HN 0.048 nan 8.230 nan 0.000 0.439 984 D N -0.565 119.868 120.400 0.055 0.000 2.178 984 D HA -0.074 4.566 4.640 -0.000 0.000 0.202 984 D C 2.178 178.492 176.300 0.023 0.000 0.974 984 D CA 1.226 55.245 54.000 0.033 0.000 0.841 984 D CB 0.071 40.879 40.800 0.013 0.000 0.953 984 D HN 0.424 nan 8.370 nan 0.000 0.478 985 A N 0.901 123.728 122.820 0.012 0.000 1.897 985 A HA -0.104 4.215 4.320 -0.000 0.000 0.215 985 A C 2.186 179.748 177.584 -0.037 0.000 1.181 985 A CA 0.594 52.621 52.037 -0.017 0.000 0.620 985 A CB -0.411 18.558 19.000 -0.052 0.000 0.821 985 A HN 0.100 nan 8.150 nan 0.000 0.443 986 I N 0.869 121.427 120.570 -0.020 0.000 2.226 986 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 986 I C 1.925 178.068 176.117 0.043 0.000 1.100 986 I CA 1.348 62.643 61.300 -0.008 0.000 1.374 986 I CB -1.374 36.635 38.000 0.016 0.000 1.057 986 I HN 0.352 nan 8.210 nan 0.000 0.413 987 N N 0.996 119.729 118.700 0.055 0.000 2.104 987 N HA -0.234 4.506 4.740 -0.000 0.000 0.190 987 N C 1.843 177.320 175.510 -0.055 0.000 1.024 987 N CA 1.150 54.207 53.050 0.011 0.000 0.853 987 N CB -0.340 38.152 38.487 0.008 0.000 1.008 987 N HN 0.409 nan 8.380 nan 0.000 0.424 988 K N 0.205 120.594 120.400 -0.018 0.000 2.103 988 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 988 K C 1.237 177.708 176.600 -0.215 0.000 1.048 988 K CA 1.431 57.676 56.287 -0.070 0.000 0.930 988 K CB -0.002 32.534 32.500 0.060 0.000 0.716 988 K HN 0.266 nan 8.250 nan 0.000 0.444 989 H N -1.284 117.629 119.070 -0.262 0.000 2.544 989 H HA 0.073 4.629 4.556 -0.000 0.000 0.269 989 H C 1.563 176.754 175.328 -0.228 0.000 0.970 989 H CA 1.123 57.012 56.048 -0.265 0.000 1.219 989 H CB 0.584 30.287 29.762 -0.098 0.000 1.421 989 H HN 0.256 nan 8.280 nan 0.000 0.555 990 S N -0.480 115.207 115.700 -0.020 0.000 2.554 990 S HA 0.077 4.546 4.470 -0.000 0.000 0.226 990 S C -0.045 174.710 174.600 0.260 0.000 0.980 990 S CA -0.605 57.692 58.200 0.162 0.000 0.939 990 S CB -0.684 62.598 63.200 0.136 0.000 0.832 990 S HN 0.236 nan 8.310 nan 0.000 0.486 991 F N 1.035 120.983 119.950 -0.004 0.000 3.067 991 F HA -0.180 4.347 4.527 -0.001 0.000 0.279 991 F C 0.503 176.243 175.800 -0.100 0.000 0.945 991 F CA 0.397 58.375 58.000 -0.037 0.000 0.948 991 F CB -2.416 36.572 39.000 -0.020 0.000 0.898 991 F HN 0.399 nan 8.300 nan 0.000 0.746 992 N N 0.105 118.759 118.700 -0.076 0.000 2.545 992 N HA 0.404 5.144 4.740 -0.000 0.000 0.289 992 N C -0.666 174.677 175.510 -0.277 0.000 1.279 992 N CA -0.448 52.422 53.050 -0.300 0.000 0.824 992 N CB 1.806 39.860 38.487 -0.721 0.000 1.395 992 N HN 0.109 nan 8.380 nan 0.000 0.526 993 D N 0.285 120.462 120.400 -0.372 0.000 2.861 993 D HA 0.263 4.902 4.640 -0.000 0.000 0.357 993 D C -1.049 175.175 176.300 -0.127 0.000 1.250 993 D CA -0.316 53.577 54.000 -0.179 0.000 0.802 993 D CB -0.457 40.284 40.800 -0.098 0.000 1.141 993 D HN 0.187 nan 8.370 nan 0.000 0.489 994 F N 1.367 121.320 119.950 0.005 0.000 2.495 994 F HA 0.337 4.864 4.527 -0.000 0.000 0.365 994 F C 1.102 176.920 175.800 0.030 0.000 1.090 994 F CA -0.053 57.961 58.000 0.024 0.000 1.235 994 F CB 0.787 39.799 39.000 0.020 0.000 1.119 994 F HN -0.188 nan 8.300 nan 0.000 0.562 995 K N 3.499 124.051 120.400 0.253 0.000 2.324 995 K HA 0.497 4.817 4.320 -0.000 0.000 0.253 995 K C -1.189 175.485 176.600 0.124 0.000 0.932 995 K CA -1.131 55.242 56.287 0.143 0.000 0.799 995 K CB 2.531 35.085 32.500 0.090 0.000 1.154 995 K HN 0.362 nan 8.250 nan 0.000 0.425 996 L N 2.385 123.658 121.223 0.083 0.000 2.395 996 L HA 0.318 4.658 4.340 -0.000 0.000 0.269 996 L C -0.247 176.649 176.870 0.042 0.000 1.133 996 L CA 0.208 55.081 54.840 0.055 0.000 0.812 996 L CB 0.679 42.739 42.059 0.001 0.000 1.125 996 L HN 0.556 nan 8.230 nan 0.000 0.452 997 R N 3.795 124.323 120.500 0.048 0.000 2.422 997 R HA 0.575 4.915 4.340 -0.000 0.000 0.307 997 R C -1.919 174.414 176.300 0.055 0.000 1.004 997 R CA -0.553 55.577 56.100 0.049 0.000 0.882 997 R CB 1.058 31.395 30.300 0.062 0.000 1.164 997 R HN 0.516 nan 8.270 nan 0.000 0.489 998 V N 2.653 122.591 119.914 0.041 0.000 2.532 998 V HA 0.700 4.820 4.120 -0.000 0.000 0.295 998 V C 0.520 176.657 176.094 0.072 0.000 1.041 998 V CA -0.690 61.635 62.300 0.042 0.000 0.926 998 V CB 1.800 33.610 31.823 -0.022 0.000 0.992 998 V HN 0.870 nan 8.190 nan 0.000 0.457 999 G N 4.199 113.059 108.800 0.100 0.000 2.702 999 G HA2 0.743 4.703 3.960 -0.000 0.000 0.295 999 G HA3 0.743 4.703 3.960 -0.000 0.000 0.295 999 G C -1.138 173.834 174.900 0.119 0.000 1.446 999 G CA -0.399 44.761 45.100 0.100 0.000 0.983 999 G HN 0.568 nan 8.290 nan 0.000 0.520 1000 I N 1.897 122.513 120.570 0.076 0.000 2.569 1000 I HA 0.517 4.686 4.170 -0.000 0.000 0.296 1000 I C -0.318 175.849 176.117 0.084 0.000 1.028 1000 I CA -0.930 60.415 61.300 0.074 0.000 1.082 1000 I CB 2.561 40.571 38.000 0.015 0.000 1.264 1000 I HN 0.506 nan 8.210 nan 0.000 0.429 1001 N N 3.552 122.319 118.700 0.112 0.000 2.823 1001 N HA 0.409 5.149 4.740 -0.000 0.000 0.251 1001 N C -1.891 173.724 175.510 0.175 0.000 1.392 1001 N CA -0.514 52.609 53.050 0.122 0.000 0.864 1001 N CB 2.173 40.700 38.487 0.066 0.000 1.481 1001 N HN 0.759 nan 8.380 nan 0.000 0.508 1002 H N -0.120 118.971 119.070 0.034 0.000 2.980 1002 H HA 0.797 5.353 4.556 -0.000 0.000 0.367 1002 H C -0.613 174.753 175.328 0.065 0.000 1.206 1002 H CA -0.120 55.963 56.048 0.058 0.000 1.126 1002 H CB 1.774 31.575 29.762 0.065 0.000 1.838 1002 H HN 0.882 nan 8.280 nan 0.000 0.552 1003 G N 0.693 109.501 108.800 0.015 0.000 2.368 1003 G HA2 0.189 4.149 3.960 -0.000 0.000 0.269 1003 G HA3 0.189 4.149 3.960 -0.000 0.000 0.269 1003 G C -3.329 171.620 174.900 0.081 0.000 1.291 1003 G CA -0.657 44.431 45.100 -0.020 0.000 0.903 1003 G HN 0.602 nan 8.290 nan 0.000 0.483 1004 P HA 0.531 nan 4.420 nan 0.000 0.277 1004 P C -0.220 177.136 177.300 0.093 0.000 1.240 1004 P CA -0.019 63.141 63.100 0.100 0.000 0.798 1004 P CB 1.733 33.482 31.700 0.082 0.000 0.979 1005 V N -0.454 119.534 119.914 0.123 0.000 3.226 1005 V HA 0.612 4.731 4.120 -0.000 0.000 0.304 1005 V C -1.281 174.910 176.094 0.160 0.000 1.336 1005 V CA -0.968 61.394 62.300 0.103 0.000 1.066 1005 V CB 2.310 34.143 31.823 0.017 0.000 1.087 1005 V HN 0.249 nan 8.190 nan 0.000 0.451 1006 I N 1.716 122.385 120.570 0.166 0.000 2.447 1006 I HA 0.833 5.003 4.170 -0.000 0.000 0.287 1006 I C 0.257 176.496 176.117 0.204 0.000 1.023 1006 I CA -0.452 60.978 61.300 0.217 0.000 1.083 1006 I CB 1.259 39.376 38.000 0.194 0.000 1.245 1006 I HN 1.160 nan 8.210 nan 0.000 0.434 1007 A N 4.175 127.116 122.820 0.200 0.000 2.340 1007 A HA 1.019 5.339 4.320 -0.000 0.000 0.331 1007 A C 0.101 177.820 177.584 0.225 0.000 1.140 1007 A CA -0.073 51.990 52.037 0.043 0.000 0.801 1007 A CB 1.778 20.762 19.000 -0.026 0.000 1.234 1007 A HN 1.045 nan 8.150 nan 0.000 0.469 1008 G N -0.813 108.063 108.800 0.125 0.000 2.341 1008 G HA2 0.486 4.446 3.960 -0.000 0.000 0.293 1008 G HA3 0.486 4.446 3.960 -0.000 0.000 0.293 1008 G C -1.398 173.717 174.900 0.358 0.000 1.298 1008 G CA -0.105 45.230 45.100 0.392 0.000 0.868 1008 G HN 1.204 nan 8.290 nan 0.000 0.540 1009 V N 0.529 120.682 119.914 0.400 0.000 2.743 1009 V HA 0.766 4.886 4.120 -0.000 0.000 0.301 1009 V C 0.380 176.659 176.094 0.309 0.000 1.057 1009 V CA -0.502 61.990 62.300 0.320 0.000 1.006 1009 V CB 1.519 33.489 31.823 0.246 0.000 1.024 1009 V HN 0.769 nan 8.190 nan 0.000 0.473 1010 I N 1.408 122.133 120.570 0.258 0.000 2.865 1010 I HA 0.800 4.970 4.170 -0.000 0.000 0.302 1010 I C 0.186 176.373 176.117 0.117 0.000 1.140 1010 I CA 0.173 61.556 61.300 0.139 0.000 1.021 1010 I CB 2.056 40.084 38.000 0.046 0.000 1.233 1010 I HN 0.948 nan 8.210 nan 0.000 0.427 1011 G N 3.451 112.291 108.800 0.067 0.000 2.758 1011 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.686 1011 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.686 1011 G C 0.029 174.961 174.900 0.054 0.000 1.389 1011 G CA -0.082 45.051 45.100 0.055 0.000 0.845 1011 G HN 1.232 nan 8.290 nan 0.000 0.572 1012 A N -0.119 122.724 122.820 0.039 0.000 2.220 1012 A HA 0.358 4.677 4.320 -0.000 0.000 0.211 1012 A C 1.940 179.544 177.584 0.032 0.000 1.176 1012 A CA 1.727 53.783 52.037 0.033 0.000 0.834 1012 A CB 0.027 19.040 19.000 0.022 0.000 0.868 1012 A HN 0.951 nan 8.150 nan 0.000 0.488 1013 Q N 0.241 120.062 119.800 0.034 0.000 1.937 1013 Q HA 0.049 4.388 4.340 -0.000 0.000 0.198 1013 Q C 0.052 176.072 176.000 0.034 0.000 0.977 1013 Q CA 0.939 56.760 55.803 0.030 0.000 0.836 1013 Q CB 0.020 28.774 28.738 0.028 0.000 0.899 1013 Q HN 0.447 nan 8.270 nan 0.000 0.437 1014 K N 0.806 121.231 120.400 0.041 0.000 2.281 1014 K HA 0.376 4.696 4.320 -0.000 0.000 0.242 1014 K C -2.490 174.146 176.600 0.060 0.000 0.971 1014 K CA -2.042 54.270 56.287 0.043 0.000 0.834 1014 K CB 1.856 34.377 32.500 0.034 0.000 1.181 1014 K HN 0.210 nan 8.250 nan 0.000 0.435 1015 P HA 0.113 nan 4.420 nan 0.000 0.225 1015 P C -1.267 176.089 177.300 0.093 0.000 1.830 1015 P CA -0.283 62.867 63.100 0.083 0.000 1.051 1015 P CB 0.238 31.978 31.700 0.066 0.000 1.929 1016 Q N 1.395 121.254 119.800 0.099 0.000 2.303 1016 Q HA 0.222 4.562 4.340 -0.000 0.000 0.257 1016 Q C -0.698 175.379 176.000 0.129 0.000 0.941 1016 Q CA -0.713 55.143 55.803 0.089 0.000 0.931 1016 Q CB 0.973 29.738 28.738 0.045 0.000 1.215 1016 Q HN 0.329 nan 8.270 nan 0.000 0.437 1017 Y N 2.955 123.248 120.300 -0.013 0.000 2.402 1017 Y HA 0.158 4.708 4.550 -0.000 0.000 0.333 1017 Y C -0.523 175.299 175.900 -0.130 0.000 1.076 1017 Y CA 0.467 58.549 58.100 -0.030 0.000 1.299 1017 Y CB 0.480 38.919 38.460 -0.035 0.000 1.197 1017 Y HN 0.597 nan 8.280 nan 0.000 0.517 1018 D N 5.068 125.080 120.400 -0.646 0.000 2.610 1018 D HA 0.489 5.128 4.640 -0.000 0.000 0.271 1018 D C -1.319 174.274 176.300 -1.178 0.000 1.174 1018 D CA -0.503 52.965 54.000 -0.886 0.000 0.949 1018 D CB 1.728 41.993 40.800 -0.891 0.000 1.430 1018 D HN 0.573 nan 8.370 nan 0.000 0.467 1019 I N -2.884 116.992 120.570 -1.157 0.000 2.828 1019 I HA 0.692 4.862 4.170 -0.000 0.000 0.302 1019 I C -0.911 174.689 176.117 -0.862 0.000 1.101 1019 I CA -0.714 60.103 61.300 -0.804 0.000 1.031 1019 I CB 2.580 40.284 38.000 -0.493 0.000 1.231 1019 I HN 0.229 nan 8.210 nan 0.000 0.427 1020 W N 2.481 123.705 121.300 -0.126 0.000 3.055 1020 W HA 0.760 5.420 4.660 -0.000 0.000 0.340 1020 W C 0.114 176.608 176.519 -0.041 0.000 1.180 1020 W CA -0.428 56.872 57.345 -0.075 0.000 1.077 1020 W CB 1.845 31.252 29.460 -0.088 0.000 1.479 1020 W HN 1.059 nan 8.180 nan 0.000 0.593 1021 G N 0.507 109.451 108.800 0.240 0.000 2.392 1021 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.677 1021 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.677 1021 G C -0.073 174.878 174.900 0.085 0.000 1.334 1021 G CA -0.132 45.047 45.100 0.131 0.000 0.961 1021 G HN 0.610 nan 8.290 nan 0.000 0.616 1022 N N -0.969 117.765 118.700 0.056 0.000 2.166 1022 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 1022 N C 2.286 177.809 175.510 0.021 0.000 1.019 1022 N CA 2.827 55.895 53.050 0.031 0.000 0.856 1022 N CB 0.006 38.503 38.487 0.017 0.000 0.993 1022 N HN 0.581 nan 8.380 nan 0.000 0.426 1023 T N -0.324 114.246 114.554 0.025 0.000 2.635 1023 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 1023 T C 1.901 176.629 174.700 0.046 0.000 1.040 1023 T CA 1.611 63.723 62.100 0.020 0.000 1.156 1023 T CB -0.524 68.358 68.868 0.023 0.000 0.863 1023 T HN 0.064 nan 8.240 nan 0.000 0.430 1024 V N 2.226 122.177 119.914 0.062 0.000 2.392 1024 V HA -0.235 3.884 4.120 -0.000 0.000 0.249 1024 V C 2.226 178.362 176.094 0.071 0.000 1.059 1024 V CA 1.675 64.045 62.300 0.117 0.000 1.051 1024 V CB -0.862 31.006 31.823 0.075 0.000 0.658 1024 V HN 0.559 nan 8.190 nan 0.000 0.455 1025 N N 0.083 118.792 118.700 0.014 0.000 2.058 1025 N HA -0.150 4.589 4.740 -0.000 0.000 0.191 1025 N C 1.775 177.233 175.510 -0.086 0.000 1.037 1025 N CA 1.450 54.471 53.050 -0.047 0.000 0.848 1025 N CB -0.213 38.264 38.487 -0.017 0.000 1.021 1025 N HN 0.312 nan 8.380 nan 0.000 0.422 1026 V N 1.514 121.402 119.914 -0.044 0.000 2.490 1026 V HA -0.195 3.924 4.120 -0.000 0.000 0.250 1026 V C 2.315 178.378 176.094 -0.051 0.000 1.061 1026 V CA 1.670 63.942 62.300 -0.047 0.000 1.064 1026 V CB -0.812 30.995 31.823 -0.028 0.000 0.670 1026 V HN 0.334 nan 8.190 nan 0.000 0.461 1027 A N -0.491 122.321 122.820 -0.013 0.000 1.877 1027 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 1027 A C 2.565 180.078 177.584 -0.119 0.000 1.186 1027 A CA 2.225 54.295 52.037 0.056 0.000 0.620 1027 A CB -0.870 18.293 19.000 0.272 0.000 0.822 1027 A HN 0.482 nan 8.150 nan 0.000 0.443 1028 S N -1.015 114.375 115.700 -0.517 0.000 2.399 1028 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 1028 S C 2.130 176.493 174.600 -0.396 0.000 1.022 1028 S CA 1.111 58.747 58.200 -0.941 0.000 0.983 1028 S CB -0.370 62.087 63.200 -1.239 0.000 0.803 1028 S HN 0.501 nan 8.310 nan 0.000 0.480 1029 R N 0.424 120.784 120.500 -0.234 0.000 2.115 1029 R HA 0.149 4.489 4.340 -0.000 0.000 0.226 1029 R C 2.008 178.258 176.300 -0.084 0.000 1.100 1029 R CA 0.724 56.744 56.100 -0.133 0.000 0.980 1029 R CB -0.571 29.673 30.300 -0.094 0.000 0.875 1029 R HN 0.469 nan 8.270 nan 0.000 0.445 1030 M N 0.632 120.192 119.600 -0.068 0.000 2.460 1030 M HA -0.115 4.364 4.480 -0.000 0.000 0.263 1030 M C 1.335 177.643 176.300 0.014 0.000 1.071 1030 M CA 1.188 56.478 55.300 -0.017 0.000 1.096 1030 M CB -0.670 31.936 32.600 0.010 0.000 1.408 1030 M HN 0.037 nan 8.290 nan 0.000 0.463 1031 D N 0.044 120.433 120.400 -0.017 0.000 2.320 1031 D HA -0.063 4.577 4.640 -0.000 0.000 0.228 1031 D C 1.848 178.154 176.300 0.010 0.000 0.978 1031 D CA 1.704 55.715 54.000 0.019 0.000 0.905 1031 D CB -0.007 40.806 40.800 0.022 0.000 1.051 1031 D HN 0.253 nan 8.370 nan 0.000 0.471 1032 S N -1.034 114.645 115.700 -0.035 0.000 2.442 1032 S HA -0.144 4.325 4.470 -0.000 0.000 0.236 1032 S C 1.778 176.380 174.600 0.003 0.000 1.007 1032 S CA 1.564 59.753 58.200 -0.019 0.000 0.965 1032 S CB -1.022 62.148 63.200 -0.050 0.000 0.773 1032 S HN 0.444 nan 8.310 nan 0.000 0.504 1033 T N -2.072 112.487 114.554 0.007 0.000 3.129 1033 T HA 0.536 4.885 4.350 -0.000 0.000 0.267 1033 T C 0.837 175.578 174.700 0.069 0.000 1.018 1033 T CA -0.027 62.087 62.100 0.024 0.000 0.903 1033 T CB 0.236 69.104 68.868 0.000 0.000 1.067 1033 T HN 0.380 nan 8.240 nan 0.000 0.549 1034 G N 0.929 109.784 108.800 0.092 0.000 2.508 1034 G HA2 0.580 4.540 3.960 -0.000 0.000 0.278 1034 G HA3 0.580 4.540 3.960 -0.000 0.000 0.278 1034 G C -0.996 173.991 174.900 0.145 0.000 1.389 1034 G CA -0.527 44.676 45.100 0.173 0.000 1.050 1034 G HN 0.370 nan 8.290 nan 0.000 0.522 1035 V N -0.200 119.779 119.914 0.109 0.000 2.823 1035 V HA 0.346 4.466 4.120 -0.000 0.000 0.312 1035 V C 0.132 176.205 176.094 -0.034 0.000 1.072 1035 V CA -0.706 61.588 62.300 -0.010 0.000 0.937 1035 V CB 1.904 33.623 31.823 -0.175 0.000 1.013 1035 V HN 0.578 nan 8.190 nan 0.000 0.430 1036 L N 3.228 124.439 121.223 -0.020 0.000 2.490 1036 L HA 0.181 4.521 4.340 -0.000 0.000 0.274 1036 L C 1.011 177.862 176.870 -0.031 0.000 1.201 1036 L CA 0.563 55.401 54.840 -0.003 0.000 0.869 1036 L CB -0.133 41.937 42.059 0.018 0.000 1.123 1036 L HN 0.788 nan 8.230 nan 0.000 0.484 1037 D N 0.756 121.152 120.400 -0.006 0.000 3.076 1037 D HA -0.158 4.482 4.640 -0.000 0.000 0.218 1037 D C -0.251 176.035 176.300 -0.023 0.000 1.156 1037 D CA 1.276 55.273 54.000 -0.006 0.000 0.921 1037 D CB -0.269 40.523 40.800 -0.013 0.000 1.113 1037 D HN 0.576 nan 8.370 nan 0.000 0.418 1038 K N 0.002 120.371 120.400 -0.051 0.000 2.435 1038 K HA 0.637 4.957 4.320 -0.000 0.000 0.251 1038 K C 0.047 176.662 176.600 0.026 0.000 0.954 1038 K CA -0.840 55.404 56.287 -0.073 0.000 0.820 1038 K CB 2.170 34.456 32.500 -0.356 0.000 1.292 1038 K HN -0.061 nan 8.250 nan 0.000 0.436 1039 I N 2.041 122.658 120.570 0.079 0.000 2.312 1039 I HA 0.135 4.305 4.170 -0.000 0.000 0.290 1039 I C -0.105 176.142 176.117 0.216 0.000 1.008 1039 I CA -0.521 60.824 61.300 0.075 0.000 1.226 1039 I CB 1.480 39.443 38.000 -0.062 0.000 1.371 1039 I HN 0.452 nan 8.210 nan 0.000 0.468 1040 Q N 7.231 127.156 119.800 0.209 0.000 2.331 1040 Q HA 0.548 4.888 4.340 -0.000 0.000 0.257 1040 Q C -1.100 174.941 176.000 0.067 0.000 0.957 1040 Q CA -0.669 55.243 55.803 0.181 0.000 0.923 1040 Q CB 1.501 30.342 28.738 0.172 0.000 1.212 1040 Q HN 0.628 nan 8.270 nan 0.000 0.443 1041 V N 0.681 120.623 119.914 0.045 0.000 2.919 1041 V HA 0.698 4.817 4.120 -0.000 0.000 0.316 1041 V C 0.178 176.311 176.094 0.065 0.000 1.077 1041 V CA -0.707 61.621 62.300 0.046 0.000 0.977 1041 V CB 1.338 33.178 31.823 0.029 0.000 1.039 1041 V HN 0.859 nan 8.190 nan 0.000 0.441 1042 T N -1.641 112.952 114.554 0.065 0.000 2.828 1042 T HA 0.278 4.627 4.350 -0.000 0.000 0.290 1042 T C 0.926 175.704 174.700 0.130 0.000 1.019 1042 T CA 0.585 62.729 62.100 0.075 0.000 1.031 1042 T CB 1.202 70.088 68.868 0.031 0.000 1.001 1042 T HN 0.993 nan 8.240 nan 0.000 0.531 1043 E N 0.689 120.992 120.200 0.172 0.000 2.097 1043 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 1043 E C 2.010 178.610 176.600 -0.001 0.000 1.000 1043 E CA 1.682 58.182 56.400 0.166 0.000 0.804 1043 E CB -0.032 29.793 29.700 0.207 0.000 0.740 1043 E HN 0.826 nan 8.360 nan 0.000 0.454 1044 E N -0.330 119.884 120.200 0.023 0.000 2.150 1044 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 1044 E C 1.939 178.605 176.600 0.109 0.000 0.985 1044 E CA 1.407 57.825 56.400 0.029 0.000 0.814 1044 E CB -0.478 29.218 29.700 -0.007 0.000 0.752 1044 E HN 0.192 nan 8.360 nan 0.000 0.466 1045 T N 1.043 115.677 114.554 0.133 0.000 2.985 1045 T HA -0.072 4.277 4.350 -0.000 0.000 0.266 1045 T C 1.949 176.602 174.700 -0.078 0.000 1.076 1045 T CA 1.102 63.264 62.100 0.104 0.000 1.135 1045 T CB -0.073 68.889 68.868 0.157 0.000 0.890 1045 T HN 0.249 nan 8.240 nan 0.000 0.480 1046 S N 1.266 116.899 115.700 -0.112 0.000 2.356 1046 S HA -0.044 4.426 4.470 -0.000 0.000 0.223 1046 S C 2.015 176.472 174.600 -0.238 0.000 1.032 1046 S CA 0.904 58.958 58.200 -0.243 0.000 1.005 1046 S CB -0.514 62.325 63.200 -0.602 0.000 0.867 1046 S HN 0.454 nan 8.310 nan 0.000 0.449 1047 L N 1.127 122.220 121.223 -0.216 0.000 2.012 1047 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 1047 L C 2.535 179.300 176.870 -0.176 0.000 1.073 1047 L CA 1.063 55.798 54.840 -0.175 0.000 0.748 1047 L CB -0.710 41.269 42.059 -0.133 0.000 0.891 1047 L HN 0.341 nan 8.230 nan 0.000 0.431 1048 I N 0.098 120.521 120.570 -0.245 0.000 2.226 1048 I HA -0.272 3.897 4.170 -0.000 0.000 0.245 1048 I C 2.564 178.550 176.117 -0.218 0.000 1.100 1048 I CA 1.662 62.736 61.300 -0.376 0.000 1.374 1048 I CB -0.994 36.598 38.000 -0.680 0.000 1.057 1048 I HN 0.280 nan 8.210 nan 0.000 0.413 1049 L N 0.029 121.160 121.223 -0.155 0.000 2.191 1049 L HA -0.219 4.120 4.340 -0.000 0.000 0.212 1049 L C 2.646 179.572 176.870 0.092 0.000 1.103 1049 L CA 1.122 55.957 54.840 -0.009 0.000 0.769 1049 L CB -0.473 41.540 42.059 -0.076 0.000 0.908 1049 L HN 0.365 nan 8.230 nan 0.000 0.438 1050 Q N -0.658 119.137 119.800 -0.007 0.000 2.123 1050 Q HA -0.157 4.182 4.340 -0.000 0.000 0.199 1050 Q C 2.296 178.293 176.000 -0.004 0.000 0.966 1050 Q CA 1.944 57.748 55.803 0.002 0.000 0.845 1050 Q CB -0.187 28.523 28.738 -0.047 0.000 0.907 1050 Q HN 0.627 nan 8.270 nan 0.000 0.439 1051 T N -0.925 113.614 114.554 -0.025 0.000 2.929 1051 T HA -0.055 4.295 4.350 -0.000 0.000 0.271 1051 T C 1.668 176.371 174.700 0.005 0.000 1.085 1051 T CA 0.722 62.816 62.100 -0.009 0.000 1.125 1051 T CB -0.186 68.681 68.868 -0.002 0.000 0.874 1051 T HN 0.162 nan 8.240 nan 0.000 0.494 1052 L N 0.430 121.664 121.223 0.018 0.000 2.591 1052 L HA 0.406 4.746 4.340 -0.000 0.000 0.228 1052 L C 1.969 178.797 176.870 -0.069 0.000 1.133 1052 L CA 0.383 55.234 54.840 0.017 0.000 0.880 1052 L CB -0.437 41.678 42.059 0.093 0.000 1.033 1052 L HN 0.596 nan 8.230 nan 0.000 0.450 1053 G N -1.334 107.430 108.800 -0.060 0.000 2.144 1053 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.218 1053 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.218 1053 G C -0.178 174.620 174.900 -0.169 0.000 0.988 1053 G CA -0.580 44.443 45.100 -0.128 0.000 0.659 1053 G HN 0.193 nan 8.290 nan 0.000 0.522 1054 Y N 0.832 121.131 120.300 -0.002 0.000 2.376 1054 Y HA 0.641 5.191 4.550 -0.001 0.000 0.325 1054 Y C 1.015 176.919 175.900 0.007 0.000 1.199 1054 Y CA -0.047 58.062 58.100 0.014 0.000 1.206 1054 Y CB 1.738 40.205 38.460 0.012 0.000 1.229 1054 Y HN 0.052 nan 8.280 nan 0.000 0.480 1055 T N 2.492 117.179 114.554 0.222 0.000 2.797 1055 T HA 0.515 4.865 4.350 -0.000 0.000 0.279 1055 T C -0.673 174.113 174.700 0.143 0.000 0.991 1055 T CA -0.546 61.635 62.100 0.135 0.000 0.979 1055 T CB 0.213 69.147 68.868 0.110 0.000 0.943 1055 T HN 0.619 nan 8.240 nan 0.000 0.444 1056 C N 1.924 121.288 119.300 0.106 0.000 2.630 1056 C HA 0.902 5.362 4.460 -0.000 0.000 0.346 1056 C C 0.418 175.541 174.990 0.222 0.000 1.245 1056 C CA -0.683 58.425 59.018 0.149 0.000 1.804 1056 C CB 1.705 29.476 27.740 0.052 0.000 2.279 1056 C HN 0.850 nan 8.230 nan 0.000 0.498 1057 T N 0.298 115.041 114.554 0.314 0.000 2.921 1057 T HA 0.256 4.606 4.350 -0.000 0.000 0.297 1057 T C -0.688 174.128 174.700 0.192 0.000 1.013 1057 T CA -0.211 62.050 62.100 0.268 0.000 0.990 1057 T CB 1.113 70.127 68.868 0.243 0.000 1.023 1057 T HN 0.832 nan 8.240 nan 0.000 0.447 1058 C N 4.614 123.942 119.300 0.047 0.000 2.651 1058 C HA 0.194 4.654 4.460 -0.000 0.000 0.410 1058 C C 2.180 176.977 174.990 -0.323 0.000 1.372 1058 C CA -0.208 58.561 59.018 -0.414 0.000 1.707 1058 C CB -0.590 26.981 27.740 -0.282 0.000 2.501 1058 C HN 0.887 nan 8.230 nan 0.000 0.598 1059 R N 3.086 123.259 120.500 -0.545 0.000 2.093 1059 R HA 0.209 4.549 4.340 -0.000 0.000 0.224 1059 R C 1.020 177.166 176.300 -0.257 0.000 1.101 1059 R CA 1.597 57.422 56.100 -0.459 0.000 0.979 1059 R CB -0.227 29.546 30.300 -0.878 0.000 0.877 1059 R HN 1.069 nan 8.270 nan 0.000 0.441 1060 G N -0.154 108.460 108.800 -0.310 0.000 2.260 1060 G HA2 0.013 3.973 3.960 -0.000 0.000 0.250 1060 G HA3 0.013 3.973 3.960 -0.000 0.000 0.250 1060 G C -1.547 173.234 174.900 -0.198 0.000 1.340 1060 G CA -0.373 44.610 45.100 -0.196 0.000 1.056 1060 G HN 0.063 nan 8.290 nan 0.000 0.471 1061 I N 1.931 122.426 120.570 -0.125 0.000 2.464 1061 I HA 0.448 4.618 4.170 -0.000 0.000 0.277 1061 I C 0.441 176.512 176.117 -0.077 0.000 1.040 1061 I CA -0.496 60.744 61.300 -0.100 0.000 1.153 1061 I CB 1.164 39.122 38.000 -0.069 0.000 1.274 1061 I HN 0.649 nan 8.210 nan 0.000 0.469 1062 I N 1.180 121.701 120.570 -0.083 0.000 2.437 1062 I HA 0.513 4.683 4.170 -0.000 0.000 0.298 1062 I C 0.166 176.255 176.117 -0.047 0.000 0.984 1062 I CA -0.615 60.650 61.300 -0.059 0.000 1.214 1062 I CB 1.405 39.370 38.000 -0.059 0.000 1.365 1062 I HN 0.431 nan 8.210 nan 0.000 0.469 1063 N N 5.035 123.714 118.700 -0.034 0.000 2.401 1063 N HA 0.182 4.921 4.740 -0.000 0.000 0.255 1063 N C -1.073 174.421 175.510 -0.028 0.000 1.110 1063 N CA -0.227 52.806 53.050 -0.028 0.000 0.949 1063 N CB 1.228 39.702 38.487 -0.021 0.000 1.110 1063 N HN 0.506 nan 8.380 nan 0.000 0.490 1064 V N 4.370 124.266 119.914 -0.031 0.000 2.432 1064 V HA 0.106 4.226 4.120 -0.000 0.000 0.275 1064 V C 0.753 176.830 176.094 -0.028 0.000 1.043 1064 V CA -0.743 61.538 62.300 -0.032 0.000 0.925 1064 V CB 1.131 32.932 31.823 -0.038 0.000 0.985 1064 V HN 0.571 nan 8.190 nan 0.000 0.466 1065 K N 3.781 124.165 120.400 -0.027 0.000 2.430 1065 K HA 0.246 4.566 4.320 -0.000 0.000 0.280 1065 K C 1.242 177.828 176.600 -0.023 0.000 1.063 1065 K CA 1.153 57.426 56.287 -0.023 0.000 1.071 1065 K CB -0.242 32.245 32.500 -0.022 0.000 0.899 1065 K HN 1.057 nan 8.250 nan 0.000 0.473 1066 G N 4.078 112.868 108.800 -0.018 0.000 2.299 1066 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.237 1066 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.237 1066 G C 0.893 175.783 174.900 -0.016 0.000 1.027 1066 G CA 0.217 45.308 45.100 -0.016 0.000 0.619 1066 G HN 0.609 nan 8.290 nan 0.000 0.513 1067 K N 0.702 121.090 120.400 -0.019 0.000 2.287 1067 K HA 0.462 4.781 4.320 -0.000 0.000 0.199 1067 K C 1.526 178.115 176.600 -0.018 0.000 1.061 1067 K CA 1.521 57.796 56.287 -0.019 0.000 0.976 1067 K CB 0.296 32.782 32.500 -0.024 0.000 0.898 1067 K HN 1.702 nan 8.250 nan 0.000 0.492 1068 G N 1.720 110.509 108.800 -0.019 0.000 2.500 1068 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.209 1068 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.209 1068 G C -1.481 173.405 174.900 -0.023 0.000 1.283 1068 G CA -0.606 44.483 45.100 -0.018 0.000 0.960 1068 G HN 0.114 nan 8.290 nan 0.000 0.528 1069 D N 1.034 121.421 120.400 -0.022 0.000 2.382 1069 D HA 0.495 5.135 4.640 -0.000 0.000 0.259 1069 D C 0.525 176.807 176.300 -0.031 0.000 1.224 1069 D CA 0.647 54.631 54.000 -0.028 0.000 0.894 1069 D CB 0.474 41.258 40.800 -0.025 0.000 1.127 1069 D HN 0.524 nan 8.370 nan 0.000 0.487 1070 L N 2.360 123.558 121.223 -0.042 0.000 2.362 1070 L HA 0.405 4.745 4.340 -0.000 0.000 0.271 1070 L C 0.370 177.199 176.870 -0.070 0.000 1.002 1070 L CA -0.962 53.851 54.840 -0.044 0.000 0.818 1070 L CB 2.088 44.122 42.059 -0.043 0.000 1.298 1070 L HN 0.074 nan 8.230 nan 0.000 0.420 1071 K N 2.073 122.435 120.400 -0.063 0.000 2.234 1071 K HA 0.429 4.749 4.320 -0.000 0.000 0.277 1071 K C -0.424 176.084 176.600 -0.153 0.000 1.038 1071 K CA -0.311 55.901 56.287 -0.124 0.000 0.888 1071 K CB 1.155 33.611 32.500 -0.073 0.000 1.091 1071 K HN 0.742 nan 8.250 nan 0.000 0.467 1072 T N 0.165 114.531 114.554 -0.314 0.000 2.949 1072 T HA 0.501 4.850 4.350 -0.000 0.000 0.287 1072 T C -0.799 173.508 174.700 -0.655 0.000 1.034 1072 T CA -0.640 61.275 62.100 -0.309 0.000 1.018 1072 T CB 0.796 69.499 68.868 -0.276 0.000 1.135 1072 T HN 0.384 nan 8.240 nan 0.000 0.532 1073 Y N -0.946 119.187 120.300 -0.278 0.000 2.553 1073 Y HA 0.667 5.216 4.550 -0.000 0.000 0.347 1073 Y C -0.982 174.742 175.900 -0.292 0.000 1.019 1073 Y CA -1.573 56.365 58.100 -0.269 0.000 1.032 1073 Y CB 1.863 40.259 38.460 -0.106 0.000 1.284 1073 Y HN 0.585 nan 8.280 nan 0.000 0.466 1074 F N 1.351 121.388 119.950 0.144 0.000 2.427 1074 F HA 0.523 5.050 4.527 -0.000 0.000 0.346 1074 F C -0.106 175.749 175.800 0.092 0.000 1.120 1074 F CA -1.431 56.619 58.000 0.084 0.000 1.033 1074 F CB 1.122 40.156 39.000 0.056 0.000 1.126 1074 F HN 0.055 nan 8.300 nan 0.000 0.462 1075 V N 3.827 123.894 119.914 0.256 0.000 2.715 1075 V HA 0.104 4.223 4.120 -0.000 0.000 0.299 1075 V C 0.142 176.353 176.094 0.194 0.000 1.054 1075 V CA -0.633 61.755 62.300 0.145 0.000 1.077 1075 V CB 0.475 32.291 31.823 -0.011 0.000 0.972 1075 V HN 0.557 nan 8.190 nan 0.000 0.484 1076 N N 2.979 121.800 118.700 0.202 0.000 2.420 1076 N HA 0.263 5.003 4.740 -0.000 0.000 0.249 1076 N C 0.247 175.893 175.510 0.226 0.000 1.033 1076 N CA -0.125 53.039 53.050 0.191 0.000 0.944 1076 N CB 1.309 39.890 38.487 0.158 0.000 1.113 1076 N HN 0.696 nan 8.380 nan 0.000 0.502 1077 T N 0.000 114.668 114.554 0.189 0.000 3.816 1077 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1077 T CA 0.000 62.166 62.100 0.110 0.000 1.349 1077 T CB 0.000 68.875 68.868 0.012 0.000 0.612 1077 T HN 0.000 nan 8.240 nan 0.000 0.658