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 3maa_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 0.000 175.372 175.328 0.074 0.000 0.993 879 H CA 0.000 56.076 56.048 0.047 0.000 1.023 879 H CB 0.000 29.814 29.762 0.087 0.000 1.292 880 Q N 0.713 120.697 119.800 0.308 0.000 2.565 880 Q HA 0.545 4.820 4.340 -0.108 0.000 0.294 880 Q C -0.576 175.561 176.000 0.229 0.000 1.005 880 Q CA -0.673 55.235 55.803 0.175 0.000 0.771 880 Q CB 1.686 30.437 28.738 0.021 0.000 1.486 880 Q HN 0.828 nan 8.270 nan 0.000 0.422 881 S N -0.679 115.102 115.700 0.134 0.000 2.646 881 S HA 0.832 5.238 4.470 -0.108 0.000 0.273 881 S C -0.863 173.755 174.600 0.031 0.000 1.168 881 S CA -0.124 58.190 58.200 0.190 0.000 1.013 881 S CB 0.435 63.719 63.200 0.141 0.000 1.098 881 S HN 0.579 nan 8.310 nan 0.000 0.544 882 Y N -2.204 118.140 120.300 0.074 0.000 2.871 882 Y HA 0.369 4.856 4.550 -0.106 0.000 0.331 882 Y C 0.160 176.099 175.900 0.065 0.000 1.378 882 Y CA -0.723 57.415 58.100 0.063 0.000 1.079 882 Y CB 1.194 39.695 38.460 0.069 0.000 1.441 882 Y HN 0.670 nan 8.280 nan 0.000 0.446 883 D N -1.088 119.490 120.400 0.296 0.000 2.760 883 D HA 0.090 4.665 4.640 -0.108 0.000 0.285 883 D C -0.365 176.071 176.300 0.226 0.000 1.178 883 D CA 0.701 54.820 54.000 0.198 0.000 1.031 883 D CB 0.845 41.732 40.800 0.145 0.000 1.544 883 D HN 0.309 nan 8.370 nan 0.000 0.468 884 C N 2.855 122.317 119.300 0.271 0.000 3.075 884 C HA 0.542 4.938 4.460 -0.108 0.000 0.262 884 C C -0.323 174.927 174.990 0.434 0.000 1.371 884 C CA -0.394 58.850 59.018 0.377 0.000 1.594 884 C CB -1.296 26.720 27.740 0.460 0.000 1.849 884 C HN -0.118 nan 8.230 nan 0.000 0.475 885 V N 2.084 122.156 119.914 0.263 0.000 2.472 885 V HA 0.404 4.460 4.120 -0.108 0.000 0.290 885 V C 0.369 176.557 176.094 0.157 0.000 1.037 885 V CA -0.391 62.003 62.300 0.157 0.000 0.908 885 V CB 1.473 33.263 31.823 -0.055 0.000 0.985 885 V HN 0.728 nan 8.190 nan 0.000 0.454 886 C N 6.638 126.012 119.300 0.123 0.000 2.281 886 C HA 0.759 5.155 4.460 -0.108 0.000 0.323 886 C C -0.280 174.703 174.990 -0.011 0.000 1.270 886 C CA -0.331 58.719 59.018 0.054 0.000 1.559 886 C CB -0.067 27.651 27.740 -0.037 0.000 2.239 886 C HN 0.684 nan 8.230 nan 0.000 0.488 887 V N 8.436 128.351 119.914 0.002 0.000 2.398 887 V HA 0.513 4.568 4.120 -0.108 0.000 0.286 887 V C 0.111 176.210 176.094 0.008 0.000 1.026 887 V CA -0.324 61.961 62.300 -0.026 0.000 0.868 887 V CB 1.447 33.294 31.823 0.041 0.000 0.982 887 V HN 0.936 nan 8.190 nan 0.000 0.443 888 M N 5.363 124.911 119.600 -0.086 0.000 2.321 888 M HA 0.632 5.048 4.480 -0.108 0.000 0.315 888 M C -2.209 174.020 176.300 -0.117 0.000 1.052 888 M CA -0.375 54.913 55.300 -0.019 0.000 0.936 888 M CB 1.918 34.489 32.600 -0.048 0.000 1.639 888 M HN 0.528 nan 8.290 nan 0.000 0.433 889 F N 2.711 122.645 119.950 -0.027 0.000 2.482 889 F HA 0.723 5.185 4.527 -0.108 0.000 0.331 889 F C 0.074 175.882 175.800 0.013 0.000 1.115 889 F CA -0.654 57.344 58.000 -0.004 0.000 0.955 889 F CB 2.130 41.123 39.000 -0.011 0.000 1.136 889 F HN 0.627 nan 8.300 nan 0.000 0.452 890 A N 2.314 125.250 122.820 0.193 0.000 2.375 890 A HA 0.709 4.965 4.320 -0.108 0.000 0.291 890 A C -0.721 176.941 177.584 0.130 0.000 1.160 890 A CA -0.556 51.549 52.037 0.113 0.000 0.747 890 A CB 0.536 19.535 19.000 -0.003 0.000 1.170 890 A HN 0.672 nan 8.150 nan 0.000 0.458 891 S N 1.357 117.127 115.700 0.118 0.000 2.718 891 S HA 0.822 5.227 4.470 -0.108 0.000 0.300 891 S C -0.317 174.331 174.600 0.080 0.000 1.117 891 S CA -0.637 57.624 58.200 0.101 0.000 1.002 891 S CB 1.403 64.667 63.200 0.107 0.000 1.092 891 S HN 0.530 nan 8.310 nan 0.000 0.542 892 I N 1.916 122.523 120.570 0.062 0.000 2.595 892 I HA 0.299 4.404 4.170 -0.108 0.000 0.275 892 I C -2.168 174.044 176.117 0.159 0.000 1.092 892 I CA -2.092 59.250 61.300 0.070 0.000 1.145 892 I CB 2.094 40.031 38.000 -0.104 0.000 1.276 892 I HN 0.495 nan 8.210 nan 0.000 0.497 893 P HA -0.013 nan 4.420 nan 0.000 0.225 893 P C 0.779 178.232 177.300 0.256 0.000 1.156 893 P CA 0.729 63.946 63.100 0.194 0.000 0.787 893 P CB 0.244 32.028 31.700 0.140 0.000 0.802 894 D N -1.817 118.774 120.400 0.320 0.000 2.357 894 D HA -0.159 4.416 4.640 -0.108 0.000 0.216 894 D C 1.245 177.859 176.300 0.522 0.000 0.973 894 D CA 0.776 55.002 54.000 0.376 0.000 0.912 894 D CB -0.605 40.439 40.800 0.406 0.000 0.900 894 D HN 0.113 nan 8.370 nan 0.000 0.501 895 F N 1.024 121.181 119.950 0.345 0.000 2.147 895 F HA -0.018 4.442 4.527 -0.111 0.000 0.291 895 F C 2.196 178.192 175.800 0.326 0.000 1.093 895 F CA 0.884 59.084 58.000 0.332 0.000 1.263 895 F CB -0.108 38.950 39.000 0.096 0.000 1.036 895 F HN -0.281 nan 8.300 nan 0.000 0.481 896 K N 0.731 121.333 120.400 0.337 0.000 2.189 896 K HA -0.259 3.996 4.320 -0.108 0.000 0.207 896 K C 1.614 178.315 176.600 0.169 0.000 1.046 896 K CA 2.166 58.589 56.287 0.226 0.000 0.928 896 K CB -0.272 32.341 32.500 0.190 0.000 0.720 896 K HN 0.443 nan 8.250 nan 0.000 0.458 897 E N -0.434 119.862 120.200 0.159 0.000 1.999 897 E HA -0.137 4.148 4.350 -0.108 0.000 0.194 897 E C 1.677 178.331 176.600 0.089 0.000 0.995 897 E CA 1.319 57.788 56.400 0.116 0.000 0.825 897 E CB -0.426 29.345 29.700 0.119 0.000 0.777 897 E HN 0.349 nan 8.360 nan 0.000 0.459 898 F N 0.953 120.870 119.950 -0.056 0.000 2.354 898 F HA -0.247 4.215 4.527 -0.107 0.000 0.300 898 F C 0.629 176.312 175.800 -0.195 0.000 1.052 898 F CA 0.759 58.685 58.000 -0.123 0.000 1.425 898 F CB -0.149 38.797 39.000 -0.090 0.000 1.095 898 F HN 0.050 nan 8.300 nan 0.000 0.560 899 Y N 2.678 122.799 120.300 -0.300 0.000 2.620 899 Y HA 0.230 4.715 4.550 -0.109 0.000 0.352 899 Y C 0.167 175.935 175.900 -0.219 0.000 1.140 899 Y CA -0.825 57.093 58.100 -0.305 0.000 1.529 899 Y CB -0.674 37.683 38.460 -0.173 0.000 1.321 899 Y HN -0.092 nan 8.280 nan 0.000 0.501 900 T N 4.934 119.076 114.554 -0.686 0.000 2.927 900 T HA 0.441 4.726 4.350 -0.108 0.000 0.281 900 T C -0.731 173.540 174.700 -0.715 0.000 0.998 900 T CA -0.924 60.827 62.100 -0.582 0.000 1.019 900 T CB 1.348 69.962 68.868 -0.423 0.000 1.061 900 T HN 0.491 nan 8.240 nan 0.000 0.518 901 E N 0.957 120.884 120.200 -0.456 0.000 2.263 901 E HA 0.552 4.837 4.350 -0.108 0.000 0.268 901 E C -1.053 175.433 176.600 -0.191 0.000 0.884 901 E CA -0.721 55.486 56.400 -0.321 0.000 0.766 901 E CB 1.976 31.520 29.700 -0.260 0.000 1.196 901 E HN 0.744 nan 8.360 nan 0.000 0.416 902 S N 1.295 116.907 115.700 -0.147 0.000 2.587 902 S HA 0.218 4.623 4.470 -0.108 0.000 0.269 902 S C -0.141 174.414 174.600 -0.075 0.000 1.154 902 S CA -0.721 57.417 58.200 -0.104 0.000 0.824 902 S CB 1.321 64.455 63.200 -0.110 0.000 1.118 902 S HN 0.277 nan 8.310 nan 0.000 0.462 903 D N 1.024 121.390 120.400 -0.056 0.000 2.158 903 D HA -0.094 4.482 4.640 -0.108 0.000 0.197 903 D C 1.904 178.180 176.300 -0.040 0.000 0.995 903 D CA 1.727 55.703 54.000 -0.040 0.000 0.846 903 D CB -0.311 40.469 40.800 -0.032 0.000 0.941 903 D HN 0.397 nan 8.370 nan 0.000 0.456 904 V N 0.368 120.251 119.914 -0.051 0.000 2.323 904 V HA -0.119 3.937 4.120 -0.108 0.000 0.244 904 V C 0.672 176.737 176.094 -0.049 0.000 1.041 904 V CA 1.299 63.570 62.300 -0.047 0.000 1.025 904 V CB -0.915 30.875 31.823 -0.054 0.000 0.656 904 V HN 0.302 nan 8.190 nan 0.000 0.451 905 N N 0.124 118.781 118.700 -0.072 0.000 2.457 905 N HA 0.192 4.868 4.740 -0.108 0.000 0.250 905 N C -0.429 175.046 175.510 -0.059 0.000 0.982 905 N CA -0.449 52.558 53.050 -0.072 0.000 0.941 905 N CB 0.546 38.958 38.487 -0.124 0.000 1.120 905 N HN 0.115 nan 8.380 nan 0.000 0.505 906 K N 2.096 122.481 120.400 -0.024 0.000 1.925 906 K HA -0.088 4.167 4.320 -0.108 0.000 0.216 906 K C -0.463 176.131 176.600 -0.010 0.000 1.159 906 K CA 0.263 56.543 56.287 -0.012 0.000 1.219 906 K CB -0.366 32.138 32.500 0.007 0.000 1.143 906 K HN 0.635 nan 8.250 nan 0.000 0.258 907 E N 0.495 120.674 120.200 -0.036 0.000 2.637 907 E HA -0.233 4.052 4.350 -0.108 0.000 0.265 907 E C 0.648 177.235 176.600 -0.022 0.000 1.073 907 E CA 1.068 57.448 56.400 -0.033 0.000 0.778 907 E CB -1.836 27.864 29.700 0.000 0.000 1.362 907 E HN 0.891 nan 8.360 nan 0.000 0.413 908 G N -1.342 107.413 108.800 -0.074 0.000 2.157 908 G HA2 -0.374 3.522 3.960 -0.108 0.000 0.239 908 G HA3 -0.374 3.522 3.960 -0.108 0.000 0.239 908 G C 0.738 175.748 174.900 0.184 0.000 0.982 908 G CA 0.446 45.514 45.100 -0.053 0.000 0.650 908 G HN 0.458 nan 8.290 nan 0.000 0.527 909 L N 0.078 121.365 121.223 0.107 0.000 2.049 909 L HA 0.265 4.541 4.340 -0.108 0.000 0.203 909 L C 2.576 179.520 176.870 0.124 0.000 1.074 909 L CA 1.784 56.698 54.840 0.124 0.000 0.749 909 L CB -0.268 41.839 42.059 0.081 0.000 0.907 909 L HN 0.142 nan 8.230 nan 0.000 0.439 910 E N -0.251 119.998 120.200 0.081 0.000 2.339 910 E HA -0.260 4.025 4.350 -0.108 0.000 0.201 910 E C 2.128 178.822 176.600 0.156 0.000 1.015 910 E CA 1.361 57.815 56.400 0.091 0.000 0.841 910 E CB -0.478 29.251 29.700 0.048 0.000 0.754 910 E HN 0.639 nan 8.360 nan 0.000 0.508 911 C N -0.069 119.344 119.300 0.188 0.000 2.576 911 C HA 0.035 4.430 4.460 -0.108 0.000 0.281 911 C C 2.734 177.982 174.990 0.430 0.000 1.292 911 C CA -0.148 59.076 59.018 0.344 0.000 1.697 911 C CB -1.040 26.880 27.740 0.300 0.000 2.109 911 C HN 0.401 nan 8.230 nan 0.000 0.497 912 L N 0.950 122.389 121.223 0.359 0.000 2.211 912 L HA -0.269 4.006 4.340 -0.108 0.000 0.216 912 L C 2.701 179.676 176.870 0.176 0.000 1.092 912 L CA 1.620 56.610 54.840 0.250 0.000 0.767 912 L CB -0.695 41.471 42.059 0.179 0.000 0.894 912 L HN 0.413 nan 8.230 nan 0.000 0.437 913 R N 0.218 120.822 120.500 0.173 0.000 2.096 913 R HA -0.182 4.094 4.340 -0.108 0.000 0.235 913 R C 2.117 178.491 176.300 0.124 0.000 1.127 913 R CA 1.267 57.442 56.100 0.125 0.000 0.968 913 R CB -0.231 30.138 30.300 0.115 0.000 0.861 913 R HN 0.224 nan 8.270 nan 0.000 0.440 914 L N -0.191 121.154 121.223 0.204 0.000 2.270 914 L HA 0.053 4.329 4.340 -0.108 0.000 0.210 914 L C 1.678 178.588 176.870 0.065 0.000 1.104 914 L CA 1.108 56.055 54.840 0.178 0.000 0.804 914 L CB -0.415 41.836 42.059 0.321 0.000 0.937 914 L HN 0.254 nan 8.230 nan 0.000 0.450 915 L N 0.035 121.307 121.223 0.082 0.000 2.017 915 L HA -0.191 4.084 4.340 -0.108 0.000 0.208 915 L C 2.283 179.063 176.870 -0.150 0.000 1.073 915 L CA 1.643 56.383 54.840 -0.168 0.000 0.745 915 L CB -1.316 40.633 42.059 -0.183 0.000 0.894 915 L HN 0.367 nan 8.230 nan 0.000 0.432 916 N N -0.006 118.662 118.700 -0.052 0.000 2.018 916 N HA -0.213 4.462 4.740 -0.108 0.000 0.196 916 N C 1.721 177.185 175.510 -0.078 0.000 1.043 916 N CA 1.560 54.582 53.050 -0.047 0.000 0.856 916 N CB -0.179 38.307 38.487 -0.001 0.000 1.042 916 N HN 0.305 nan 8.380 nan 0.000 0.423 917 E N 0.018 120.183 120.200 -0.058 0.000 2.273 917 E HA -0.143 4.142 4.350 -0.108 0.000 0.198 917 E C 1.954 178.453 176.600 -0.168 0.000 1.002 917 E CA 0.558 56.913 56.400 -0.075 0.000 0.828 917 E CB -0.069 29.615 29.700 -0.027 0.000 0.747 917 E HN 0.539 nan 8.360 nan 0.000 0.491 918 I N -0.093 120.314 120.570 -0.271 0.000 2.594 918 I HA -0.126 3.979 4.170 -0.108 0.000 0.237 918 I C 2.393 178.106 176.117 -0.674 0.000 1.071 918 I CA 0.207 61.187 61.300 -0.534 0.000 1.427 918 I CB -0.229 37.393 38.000 -0.630 0.000 1.218 918 I HN -0.022 nan 8.210 nan 0.000 0.444 919 I N 1.400 121.695 120.570 -0.458 0.000 2.181 919 I HA -0.409 3.697 4.170 -0.108 0.000 0.247 919 I C 2.792 178.881 176.117 -0.047 0.000 1.081 919 I CA 1.733 62.928 61.300 -0.176 0.000 1.340 919 I CB -0.496 37.491 38.000 -0.022 0.000 1.036 919 I HN 0.299 nan 8.210 nan 0.000 0.417 920 A N 0.514 123.283 122.820 -0.085 0.000 1.841 920 A HA -0.298 3.957 4.320 -0.108 0.000 0.216 920 A C 1.941 179.506 177.584 -0.032 0.000 1.199 920 A CA 2.345 54.367 52.037 -0.026 0.000 0.621 920 A CB -0.934 18.043 19.000 -0.038 0.000 0.835 920 A HN 0.356 nan 8.150 nan 0.000 0.445 921 D N -1.198 119.125 120.400 -0.127 0.000 2.254 921 D HA -0.160 4.415 4.640 -0.108 0.000 0.201 921 D C 1.475 177.783 176.300 0.014 0.000 0.998 921 D CA 1.201 55.139 54.000 -0.104 0.000 0.885 921 D CB -0.250 40.432 40.800 -0.196 0.000 0.915 921 D HN 0.422 nan 8.370 nan 0.000 0.460 922 F N 0.787 120.645 119.950 -0.152 0.000 2.149 922 F HA -0.020 4.442 4.527 -0.108 0.000 0.294 922 F C 2.154 177.917 175.800 -0.061 0.000 1.095 922 F CA 0.601 58.446 58.000 -0.259 0.000 1.276 922 F CB -0.807 37.849 39.000 -0.574 0.000 1.023 922 F HN -0.075 nan 8.300 nan 0.000 0.480 923 D N 0.153 120.719 120.400 0.276 0.000 2.178 923 D HA -0.169 4.407 4.640 -0.108 0.000 0.201 923 D C 1.587 177.986 176.300 0.165 0.000 0.980 923 D CA 1.163 55.313 54.000 0.250 0.000 0.842 923 D CB -0.555 40.359 40.800 0.189 0.000 0.948 923 D HN 0.196 nan 8.370 nan 0.000 0.472 924 D N -0.003 120.469 120.400 0.119 0.000 2.280 924 D HA -0.123 4.452 4.640 -0.108 0.000 0.206 924 D C 1.971 178.340 176.300 0.115 0.000 0.988 924 D CA 0.433 54.489 54.000 0.093 0.000 0.886 924 D CB -0.060 40.777 40.800 0.061 0.000 0.914 924 D HN 0.248 nan 8.370 nan 0.000 0.473 925 L N -0.581 120.716 121.223 0.124 0.000 2.209 925 L HA 0.004 4.279 4.340 -0.108 0.000 0.207 925 L C 2.182 179.219 176.870 0.278 0.000 1.094 925 L CA 0.175 55.099 54.840 0.141 0.000 0.790 925 L CB -0.174 41.814 42.059 -0.119 0.000 0.932 925 L HN 0.097 nan 8.230 nan 0.000 0.447 926 L N -0.632 120.752 121.223 0.268 0.000 2.013 926 L HA -0.272 4.003 4.340 -0.108 0.000 0.212 926 L C 2.722 179.717 176.870 0.207 0.000 1.073 926 L CA 1.316 56.300 54.840 0.239 0.000 0.753 926 L CB -0.794 41.357 42.059 0.154 0.000 0.890 926 L HN 0.189 nan 8.230 nan 0.000 0.432 927 S N -0.837 114.959 115.700 0.161 0.000 2.374 927 S HA -0.134 4.271 4.470 -0.108 0.000 0.227 927 S C 0.858 175.542 174.600 0.141 0.000 1.037 927 S CA 0.889 59.164 58.200 0.125 0.000 1.024 927 S CB -0.291 62.967 63.200 0.096 0.000 0.861 927 S HN 0.261 nan 8.310 nan 0.000 0.456 928 K N 1.633 122.151 120.400 0.196 0.000 2.604 928 K HA -0.097 4.158 4.320 -0.108 0.000 0.278 928 K C -1.656 175.020 176.600 0.126 0.000 0.975 928 K CA -0.215 56.184 56.287 0.188 0.000 1.066 928 K CB -0.077 32.633 32.500 0.349 0.000 0.840 928 K HN 0.186 nan 8.250 nan 0.000 0.491 929 P HA -0.198 nan 4.420 nan 0.000 0.215 929 P C 0.906 178.187 177.300 -0.031 0.000 1.157 929 P CA 1.531 64.638 63.100 0.012 0.000 0.859 929 P CB 0.004 31.699 31.700 -0.008 0.000 0.786 930 K N -0.979 119.334 120.400 -0.145 0.000 2.585 930 K HA -0.054 4.201 4.320 -0.108 0.000 0.194 930 K C 0.410 176.781 176.600 -0.380 0.000 1.037 930 K CA 1.020 57.130 56.287 -0.295 0.000 0.964 930 K CB -0.632 31.601 32.500 -0.445 0.000 0.787 930 K HN 0.067 nan 8.250 nan 0.000 0.488 931 F N 1.166 121.171 119.950 0.091 0.000 2.735 931 F HA 0.198 4.660 4.527 -0.108 0.000 0.308 931 F C 1.490 177.322 175.800 0.054 0.000 1.112 931 F CA -0.645 57.420 58.000 0.107 0.000 1.235 931 F CB 0.619 39.756 39.000 0.228 0.000 1.027 931 F HN 0.042 nan 8.300 nan 0.000 0.528 932 S N -0.527 115.265 115.700 0.154 0.000 2.420 932 S HA -0.202 4.203 4.470 -0.108 0.000 0.237 932 S C 2.363 177.004 174.600 0.070 0.000 1.023 932 S CA 1.465 59.722 58.200 0.094 0.000 0.991 932 S CB -0.957 62.275 63.200 0.053 0.000 0.792 932 S HN 0.431 nan 8.310 nan 0.000 0.488 933 G N 1.040 109.886 108.800 0.077 0.000 2.464 933 G HA2 0.180 4.076 3.960 -0.108 0.000 0.217 933 G HA3 0.180 4.076 3.960 -0.108 0.000 0.217 933 G C 0.440 175.341 174.900 0.003 0.000 1.138 933 G CA 0.133 45.260 45.100 0.046 0.000 0.793 933 G HN 0.456 nan 8.290 nan 0.000 0.539 934 V N 0.777 120.691 119.914 0.001 0.000 2.572 934 V HA 0.294 4.349 4.120 -0.108 0.000 0.291 934 V C -0.071 175.908 176.094 -0.190 0.000 1.039 934 V CA -0.137 62.055 62.300 -0.181 0.000 1.055 934 V CB 1.321 32.901 31.823 -0.405 0.000 0.969 934 V HN 0.456 nan 8.190 nan 0.000 0.482 935 E N 4.595 124.641 120.200 -0.255 0.000 2.279 935 E HA 0.319 4.605 4.350 -0.108 0.000 0.252 935 E C -0.317 176.089 176.600 -0.323 0.000 0.894 935 E CA -0.732 55.523 56.400 -0.242 0.000 0.785 935 E CB 1.037 30.610 29.700 -0.213 0.000 1.237 935 E HN 0.639 nan 8.360 nan 0.000 0.418 936 K N 4.880 125.105 120.400 -0.292 0.000 2.469 936 K HA 0.019 4.274 4.320 -0.108 0.000 0.274 936 K C 0.551 176.919 176.600 -0.385 0.000 0.983 936 K CA 0.067 56.139 56.287 -0.359 0.000 0.974 936 K CB 0.485 32.811 32.500 -0.291 0.000 0.913 936 K HN 0.618 nan 8.250 nan 0.000 0.493 937 I N 1.741 122.046 120.570 -0.442 0.000 3.565 937 I HA 0.064 4.169 4.170 -0.108 0.000 0.287 937 I C -0.051 175.864 176.117 -0.337 0.000 1.193 937 I CA 0.459 61.509 61.300 -0.417 0.000 1.402 937 I CB -0.618 37.115 38.000 -0.444 0.000 1.284 937 I HN 0.708 nan 8.210 nan 0.000 0.454 938 K N 1.255 121.435 120.400 -0.366 0.000 2.894 938 K HA 0.292 4.547 4.320 -0.108 0.000 0.293 938 K C -0.800 175.602 176.600 -0.329 0.000 1.091 938 K CA -0.704 55.414 56.287 -0.281 0.000 0.865 938 K CB 0.736 33.110 32.500 -0.209 0.000 1.441 938 K HN -0.030 nan 8.250 nan 0.000 0.361 939 T N -0.454 113.967 114.554 -0.222 0.000 2.807 939 T HA 0.687 4.972 4.350 -0.108 0.000 0.279 939 T C -0.111 174.543 174.700 -0.076 0.000 0.993 939 T CA -0.878 61.128 62.100 -0.157 0.000 0.970 939 T CB 0.305 69.123 68.868 -0.083 0.000 0.950 939 T HN 0.544 nan 8.240 nan 0.000 0.441 940 I N 2.717 123.268 120.570 -0.032 0.000 2.359 940 I HA 0.617 4.723 4.170 -0.108 0.000 0.284 940 I C 1.358 177.483 176.117 0.013 0.000 1.018 940 I CA -0.752 60.551 61.300 0.004 0.000 1.173 940 I CB 0.488 38.518 38.000 0.050 0.000 1.326 940 I HN 1.043 nan 8.210 nan 0.000 0.462 941 G N 5.570 114.367 108.800 -0.006 0.000 2.665 941 G HA2 -0.369 3.526 3.960 -0.108 0.000 0.326 941 G HA3 -0.369 3.526 3.960 -0.108 0.000 0.326 941 G C 0.626 175.493 174.900 -0.055 0.000 1.231 941 G CA 0.745 45.835 45.100 -0.017 0.000 0.992 941 G HN 0.859 nan 8.290 nan 0.000 0.549 942 S N -0.057 115.604 115.700 -0.065 0.000 2.561 942 S HA 0.537 4.942 4.470 -0.108 0.000 0.245 942 S C 0.183 174.770 174.600 -0.020 0.000 1.001 942 S CA 0.751 58.858 58.200 -0.155 0.000 1.002 942 S CB 0.622 63.593 63.200 -0.381 0.000 0.805 942 S HN 0.849 nan 8.310 nan 0.000 0.458 943 T N 2.186 116.768 114.554 0.046 0.000 2.779 943 T HA 0.424 4.709 4.350 -0.108 0.000 0.280 943 T C -1.172 173.605 174.700 0.128 0.000 0.987 943 T CA -0.338 61.832 62.100 0.117 0.000 0.966 943 T CB 0.804 69.762 68.868 0.150 0.000 0.933 943 T HN 0.345 nan 8.240 nan 0.000 0.442 944 Y N 3.120 123.418 120.300 -0.004 0.000 2.334 944 Y HA 0.611 5.095 4.550 -0.109 0.000 0.328 944 Y C -0.035 175.746 175.900 -0.198 0.000 1.130 944 Y CA -1.036 57.026 58.100 -0.064 0.000 1.163 944 Y CB 1.182 39.618 38.460 -0.041 0.000 1.207 944 Y HN 0.490 nan 8.280 nan 0.000 0.471 945 M N 5.073 124.358 119.600 -0.524 0.000 2.263 945 M HA 0.739 5.154 4.480 -0.108 0.000 0.295 945 M C -1.873 174.073 176.300 -0.592 0.000 1.028 945 M CA -0.435 54.467 55.300 -0.662 0.000 0.921 945 M CB 1.402 33.528 32.600 -0.790 0.000 1.601 945 M HN 0.782 nan 8.290 nan 0.000 0.440 946 A N 3.299 125.830 122.820 -0.483 0.000 2.612 946 A HA 0.980 5.235 4.320 -0.108 0.000 0.293 946 A C -1.997 175.359 177.584 -0.380 0.000 1.075 946 A CA -0.459 51.316 52.037 -0.437 0.000 0.680 946 A CB 1.679 20.417 19.000 -0.438 0.000 1.279 946 A HN 1.010 nan 8.150 nan 0.000 0.411 947 A N 0.369 122.975 122.820 -0.357 0.000 2.449 947 A HA 0.901 5.156 4.320 -0.108 0.000 0.302 947 A C -0.249 177.214 177.584 -0.201 0.000 1.048 947 A CA 0.073 51.953 52.037 -0.261 0.000 0.708 947 A CB 1.314 20.154 19.000 -0.265 0.000 1.274 947 A HN 1.974 nan 8.150 nan 0.000 0.410 948 T N -0.900 113.601 114.554 -0.089 0.000 2.823 948 T HA 0.739 5.025 4.350 -0.108 0.000 0.279 948 T C 0.693 175.478 174.700 0.143 0.000 0.998 948 T CA 0.214 62.328 62.100 0.024 0.000 0.994 948 T CB 1.577 70.512 68.868 0.111 0.000 0.960 948 T HN 2.323 nan 8.240 nan 0.000 0.448 949 G N 1.695 110.513 108.800 0.030 0.000 3.211 949 G HA2 -0.153 3.742 3.960 -0.108 0.000 0.202 949 G HA3 -0.153 3.742 3.960 -0.108 0.000 0.202 949 G C 0.534 175.400 174.900 -0.057 0.000 1.035 949 G CA -0.175 44.883 45.100 -0.071 0.000 0.846 949 G HN 0.730 nan 8.290 nan 0.000 0.464 950 L N 2.387 123.563 121.223 -0.079 0.000 2.711 950 L HA 0.345 4.621 4.340 -0.108 0.000 0.242 950 L C 2.061 179.004 176.870 0.122 0.000 1.153 950 L CA 1.434 56.287 54.840 0.022 0.000 0.898 950 L CB 0.073 42.060 42.059 -0.120 0.000 1.044 950 L HN 0.161 nan 8.230 nan 0.000 0.437 951 S N -0.662 115.068 115.700 0.049 0.000 2.558 951 S HA 0.441 4.846 4.470 -0.108 0.000 0.217 951 S C 0.968 175.587 174.600 0.032 0.000 0.975 951 S CA 0.394 58.615 58.200 0.036 0.000 0.912 951 S CB 0.165 63.367 63.200 0.004 0.000 0.776 951 S HN 0.501 nan 8.310 nan 0.000 0.526 965 Q N -0.708 119.075 119.800 -0.028 0.000 2.378 965 Q HA 0.123 4.399 4.340 -0.108 0.000 0.229 965 Q C 0.020 176.016 176.000 -0.006 0.000 0.882 965 Q CA 0.403 56.142 55.803 -0.108 0.000 0.936 965 Q CB 0.715 29.284 28.738 -0.281 0.000 1.092 965 Q HN 0.547 nan 8.270 nan 0.000 0.535 966 Y N 0.177 120.559 120.300 0.136 0.000 2.485 966 Y HA 0.234 4.722 4.550 -0.104 0.000 0.260 966 Y C 1.651 177.583 175.900 0.054 0.000 1.173 966 Y CA -0.169 57.995 58.100 0.105 0.000 1.252 966 Y CB 0.182 38.632 38.460 -0.017 0.000 1.123 966 Y HN 0.164 nan 8.280 nan 0.000 0.524 967 M N 0.253 120.007 119.600 0.257 0.000 2.195 967 M HA -0.273 4.142 4.480 -0.108 0.000 0.260 967 M C 2.410 178.812 176.300 0.171 0.000 1.066 967 M CA 1.969 57.369 55.300 0.166 0.000 1.089 967 M CB -0.215 32.460 32.600 0.125 0.000 1.377 967 M HN 0.471 nan 8.290 nan 0.000 0.411 968 H N -0.435 118.689 119.070 0.091 0.000 2.421 968 H HA -0.094 4.399 4.556 -0.106 0.000 0.298 968 H C 1.810 177.179 175.328 0.070 0.000 1.087 968 H CA 1.626 57.719 56.048 0.074 0.000 1.330 968 H CB -1.229 28.569 29.762 0.060 0.000 1.388 968 H HN 0.483 nan 8.280 nan 0.000 0.526 969 I N 1.214 121.562 120.570 -0.371 0.000 2.202 969 I HA -0.126 3.980 4.170 -0.108 0.000 0.242 969 I C 3.002 179.092 176.117 -0.045 0.000 1.091 969 I CA 1.114 62.266 61.300 -0.246 0.000 1.368 969 I CB -0.775 37.024 38.000 -0.336 0.000 1.058 969 I HN 0.356 nan 8.210 nan 0.000 0.410 970 G N 0.941 109.762 108.800 0.034 0.000 2.491 970 G HA2 -0.291 3.604 3.960 -0.108 0.000 0.218 970 G HA3 -0.291 3.604 3.960 -0.108 0.000 0.218 970 G C 1.607 176.622 174.900 0.191 0.000 1.180 970 G CA 1.735 46.944 45.100 0.181 0.000 0.774 970 G HN 0.304 nan 8.290 nan 0.000 0.562 971 T N 1.104 115.749 114.554 0.152 0.000 2.565 971 T HA -0.359 3.926 4.350 -0.108 0.000 0.265 971 T C 2.255 177.118 174.700 0.272 0.000 1.082 971 T CA 2.155 64.379 62.100 0.207 0.000 1.173 971 T CB -0.391 68.589 68.868 0.186 0.000 0.864 971 T HN 0.301 nan 8.240 nan 0.000 0.425 972 M N 1.041 120.733 119.600 0.153 0.000 2.088 972 M HA -0.159 4.256 4.480 -0.108 0.000 0.256 972 M C 2.206 178.583 176.300 0.130 0.000 1.071 972 M CA 1.642 56.997 55.300 0.091 0.000 1.097 972 M CB -0.860 31.728 32.600 -0.021 0.000 1.315 972 M HN 0.102 nan 8.290 nan 0.000 0.406 973 V N 0.687 120.633 119.914 0.053 0.000 2.324 973 V HA -0.294 3.761 4.120 -0.108 0.000 0.250 973 V C 2.446 178.553 176.094 0.021 0.000 1.060 973 V CA 2.219 64.477 62.300 -0.070 0.000 1.042 973 V CB -0.941 30.769 31.823 -0.187 0.000 0.650 973 V HN 0.530 nan 8.190 nan 0.000 0.450 974 E N -1.011 119.346 120.200 0.261 0.000 2.268 974 E HA -0.182 4.103 4.350 -0.108 0.000 0.195 974 E C 1.867 178.748 176.600 0.468 0.000 0.995 974 E CA 0.979 57.621 56.400 0.405 0.000 0.836 974 E CB -0.230 29.713 29.700 0.405 0.000 0.763 974 E HN 0.695 nan 8.360 nan 0.000 0.491 975 F N 1.419 121.474 119.950 0.174 0.000 2.098 975 F HA -0.117 4.344 4.527 -0.110 0.000 0.294 975 F C 2.257 177.885 175.800 -0.288 0.000 1.107 975 F CA 1.415 59.182 58.000 -0.388 0.000 1.234 975 F CB -0.413 38.278 39.000 -0.515 0.000 1.002 975 F HN -0.014 nan 8.300 nan 0.000 0.472 976 A N 0.211 123.009 122.820 -0.036 0.000 1.849 976 A HA -0.287 3.969 4.320 -0.108 0.000 0.217 976 A C 2.091 179.565 177.584 -0.184 0.000 1.202 976 A CA 2.115 54.054 52.037 -0.164 0.000 0.629 976 A CB -1.811 17.100 19.000 -0.147 0.000 0.834 976 A HN 0.534 nan 8.150 nan 0.000 0.447 977 Y N -0.247 119.996 120.300 -0.095 0.000 2.132 977 Y HA -0.253 4.228 4.550 -0.114 0.000 0.280 977 Y C 2.919 178.746 175.900 -0.122 0.000 1.193 977 Y CA 0.757 58.816 58.100 -0.070 0.000 1.157 977 Y CB -1.069 37.400 38.460 0.014 0.000 0.966 977 Y HN 0.358 nan 8.280 nan 0.000 0.511 978 A N -0.803 122.012 122.820 -0.010 0.000 2.168 978 A HA -0.033 4.223 4.320 -0.108 0.000 0.215 978 A C 2.240 179.659 177.584 -0.275 0.000 1.152 978 A CA 0.917 52.892 52.037 -0.103 0.000 0.716 978 A CB -0.875 18.098 19.000 -0.046 0.000 0.794 978 A HN 0.482 nan 8.150 nan 0.000 0.465 979 L N -1.308 119.638 121.223 -0.461 0.000 2.131 979 L HA -0.059 4.217 4.340 -0.108 0.000 0.206 979 L C 2.363 179.150 176.870 -0.139 0.000 1.087 979 L CA 0.504 55.014 54.840 -0.550 0.000 0.767 979 L CB -0.574 40.781 42.059 -1.174 0.000 0.917 979 L HN 0.182 nan 8.230 nan 0.000 0.441 980 V N 0.691 120.542 119.914 -0.106 0.000 2.469 980 V HA -0.228 3.828 4.120 -0.108 0.000 0.251 980 V C 2.569 178.670 176.094 0.011 0.000 1.064 980 V CA 2.065 64.365 62.300 -0.000 0.000 1.066 980 V CB -1.005 30.841 31.823 0.038 0.000 0.667 980 V HN 0.572 nan 8.190 nan 0.000 0.461 981 G N -0.674 108.121 108.800 -0.009 0.000 2.433 981 G HA2 -0.280 3.615 3.960 -0.108 0.000 0.216 981 G HA3 -0.280 3.615 3.960 -0.108 0.000 0.216 981 G C 1.592 176.499 174.900 0.011 0.000 1.186 981 G CA 0.968 46.065 45.100 -0.005 0.000 0.779 981 G HN 0.380 nan 8.290 nan 0.000 0.543 982 K N -0.276 120.141 120.400 0.028 0.000 2.059 982 K HA -0.080 4.175 4.320 -0.108 0.000 0.212 982 K C 2.350 178.989 176.600 0.065 0.000 1.050 982 K CA 0.907 57.237 56.287 0.072 0.000 0.927 982 K CB -0.742 31.875 32.500 0.196 0.000 0.714 982 K HN 0.282 nan 8.250 nan 0.000 0.447 983 L N 1.043 122.337 121.223 0.118 0.000 2.027 983 L HA -0.123 4.152 4.340 -0.108 0.000 0.206 983 L C 0.996 177.887 176.870 0.035 0.000 1.074 983 L CA 1.911 56.797 54.840 0.078 0.000 0.745 983 L CB -0.678 41.465 42.059 0.141 0.000 0.898 983 L HN 0.176 nan 8.230 nan 0.000 0.433 984 D N -0.430 119.982 120.400 0.019 0.000 2.351 984 D HA -0.082 4.493 4.640 -0.108 0.000 0.216 984 D C 2.075 178.335 176.300 -0.065 0.000 0.968 984 D CA 1.040 55.027 54.000 -0.021 0.000 0.899 984 D CB -0.017 40.767 40.800 -0.028 0.000 0.907 984 D HN 0.469 nan 8.370 nan 0.000 0.514 985 A N 0.419 123.212 122.820 -0.045 0.000 1.970 985 A HA -0.054 4.202 4.320 -0.108 0.000 0.216 985 A C 2.035 179.582 177.584 -0.061 0.000 1.170 985 A CA 0.423 52.422 52.037 -0.064 0.000 0.645 985 A CB -0.116 18.886 19.000 0.005 0.000 0.816 985 A HN 0.080 nan 8.150 nan 0.000 0.447 986 I N 0.845 121.402 120.570 -0.023 0.000 2.193 986 I HA -0.176 3.929 4.170 -0.108 0.000 0.240 986 I C 1.889 178.000 176.117 -0.010 0.000 1.084 986 I CA 1.162 62.467 61.300 0.008 0.000 1.365 986 I CB -1.907 36.081 38.000 -0.019 0.000 1.064 986 I HN 0.264 nan 8.210 nan 0.000 0.410 987 N N 1.758 120.451 118.700 -0.012 0.000 2.037 987 N HA -0.272 4.404 4.740 -0.108 0.000 0.196 987 N C 1.776 177.164 175.510 -0.203 0.000 1.034 987 N CA 1.738 54.751 53.050 -0.061 0.000 0.861 987 N CB -0.628 37.826 38.487 -0.055 0.000 1.039 987 N HN 0.303 nan 8.380 nan 0.000 0.427 988 K N 0.668 120.890 120.400 -0.296 0.000 2.077 988 K HA -0.200 4.055 4.320 -0.108 0.000 0.213 988 K C 1.362 177.568 176.600 -0.656 0.000 1.051 988 K CA 1.858 57.839 56.287 -0.509 0.000 0.929 988 K CB -0.554 31.549 32.500 -0.662 0.000 0.715 988 K HN 0.572 nan 8.250 nan 0.000 0.451 989 H N -1.741 117.172 119.070 -0.261 0.000 2.648 989 H HA 0.225 4.717 4.556 -0.107 0.000 0.265 989 H C 0.908 176.175 175.328 -0.101 0.000 0.961 989 H CA 0.489 56.398 56.048 -0.231 0.000 1.185 989 H CB 0.583 30.295 29.762 -0.083 0.000 1.449 989 H HN 0.340 nan 8.280 nan 0.000 0.523 990 S N -0.088 115.632 115.700 0.033 0.000 2.557 990 S HA 0.049 4.455 4.470 -0.108 0.000 0.223 990 S C 0.023 174.774 174.600 0.251 0.000 0.969 990 S CA -0.617 57.691 58.200 0.181 0.000 0.927 990 S CB -0.686 62.602 63.200 0.148 0.000 0.806 990 S HN 0.291 nan 8.310 nan 0.000 0.489 991 F N 1.970 121.932 119.950 0.020 0.000 2.667 991 F HA -0.191 4.271 4.527 -0.108 0.000 0.250 991 F C 0.557 176.328 175.800 -0.049 0.000 1.029 991 F CA 0.457 58.452 58.000 -0.009 0.000 0.944 991 F CB -1.739 37.270 39.000 0.015 0.000 0.994 991 F HN 0.442 nan 8.300 nan 0.000 0.842 992 N N 0.412 119.092 118.700 -0.033 0.000 3.039 992 N HA 0.447 5.122 4.740 -0.108 0.000 0.257 992 N C -1.867 173.501 175.510 -0.238 0.000 1.497 992 N CA -0.632 52.309 53.050 -0.182 0.000 0.861 992 N CB 2.300 40.608 38.487 -0.299 0.000 1.479 992 N HN 0.142 nan 8.380 nan 0.000 0.547 993 D N 0.379 120.529 120.400 -0.418 0.000 2.476 993 D HA 0.419 4.994 4.640 -0.108 0.000 0.251 993 D C -1.726 174.334 176.300 -0.400 0.000 1.291 993 D CA -0.122 53.704 54.000 -0.289 0.000 0.939 993 D CB 0.216 40.910 40.800 -0.177 0.000 1.221 993 D HN 0.187 nan 8.370 nan 0.000 0.567 994 F N 3.123 123.056 119.950 -0.029 0.000 2.507 994 F HA 0.445 4.904 4.527 -0.113 0.000 0.328 994 F C 0.253 176.058 175.800 0.008 0.000 1.136 994 F CA -0.846 57.150 58.000 -0.007 0.000 0.930 994 F CB 1.601 40.590 39.000 -0.018 0.000 1.166 994 F HN -0.022 nan 8.300 nan 0.000 0.436 995 K N 2.973 123.514 120.400 0.234 0.000 2.123 995 K HA 0.591 4.847 4.320 -0.108 0.000 0.248 995 K C -1.050 175.633 176.600 0.139 0.000 0.969 995 K CA -0.999 55.374 56.287 0.143 0.000 0.882 995 K CB 2.470 35.027 32.500 0.095 0.000 1.080 995 K HN 0.508 nan 8.250 nan 0.000 0.441 996 L N 1.205 122.484 121.223 0.094 0.000 2.334 996 L HA 0.387 4.662 4.340 -0.108 0.000 0.275 996 L C -0.270 176.638 176.870 0.064 0.000 1.036 996 L CA -0.137 54.744 54.840 0.069 0.000 0.807 996 L CB 1.119 43.192 42.059 0.024 0.000 1.231 996 L HN 0.390 nan 8.230 nan 0.000 0.438 997 R N 3.943 124.483 120.500 0.066 0.000 2.335 997 R HA 0.430 4.705 4.340 -0.108 0.000 0.302 997 R C -1.564 174.779 176.300 0.072 0.000 1.147 997 R CA -0.480 55.664 56.100 0.074 0.000 1.111 997 R CB 0.948 31.297 30.300 0.083 0.000 1.122 997 R HN 0.498 nan 8.270 nan 0.000 0.557 998 V N 1.962 121.911 119.914 0.059 0.000 2.465 998 V HA 0.533 4.588 4.120 -0.108 0.000 0.279 998 V C 0.903 177.031 176.094 0.056 0.000 1.045 998 V CA -0.774 61.555 62.300 0.050 0.000 0.938 998 V CB 1.543 33.364 31.823 -0.003 0.000 0.986 998 V HN 0.722 nan 8.190 nan 0.000 0.467 999 G N 4.331 113.180 108.800 0.081 0.000 2.461 999 G HA2 0.796 4.691 3.960 -0.108 0.000 0.323 999 G HA3 0.796 4.691 3.960 -0.108 0.000 0.323 999 G C -1.104 173.845 174.900 0.082 0.000 1.229 999 G CA -0.518 44.614 45.100 0.052 0.000 0.941 999 G HN 0.588 nan 8.290 nan 0.000 0.477 1000 I N 0.776 121.364 120.570 0.030 0.000 2.969 1000 I HA 0.515 4.620 4.170 -0.108 0.000 0.307 1000 I C -0.295 175.836 176.117 0.025 0.000 1.149 1000 I CA -0.885 60.430 61.300 0.026 0.000 1.008 1000 I CB 2.920 40.901 38.000 -0.032 0.000 1.232 1000 I HN 0.630 nan 8.210 nan 0.000 0.435 1001 N N 0.873 119.601 118.700 0.046 0.000 3.441 1001 N HA 0.420 5.095 4.740 -0.108 0.000 0.313 1001 N C -2.041 173.560 175.510 0.150 0.000 1.526 1001 N CA -0.545 52.556 53.050 0.085 0.000 0.871 1001 N CB 1.699 40.209 38.487 0.039 0.000 1.779 1001 N HN 0.757 nan 8.380 nan 0.000 0.529 1002 H N -1.060 117.992 119.070 -0.031 0.000 2.987 1002 H HA 0.596 5.086 4.556 -0.110 0.000 0.316 1002 H C -0.546 174.797 175.328 0.024 0.000 1.380 1002 H CA 0.209 56.252 56.048 -0.008 0.000 1.160 1002 H CB 1.161 30.895 29.762 -0.046 0.000 1.865 1002 H HN 0.967 nan 8.280 nan 0.000 0.521 1003 G N 0.336 109.105 108.800 -0.052 0.000 2.293 1003 G HA2 0.052 3.947 3.960 -0.108 0.000 0.282 1003 G HA3 0.052 3.947 3.960 -0.108 0.000 0.282 1003 G C -3.282 171.646 174.900 0.046 0.000 1.299 1003 G CA -0.737 44.322 45.100 -0.068 0.000 1.018 1003 G HN 0.578 nan 8.290 nan 0.000 0.478 1004 P HA 0.415 nan 4.420 nan 0.000 0.265 1004 P C 0.271 177.630 177.300 0.098 0.000 1.222 1004 P CA 0.340 63.495 63.100 0.092 0.000 0.767 1004 P CB 0.997 32.739 31.700 0.069 0.000 0.801 1005 V N 2.762 122.760 119.914 0.140 0.000 3.164 1005 V HA 0.691 4.747 4.120 -0.108 0.000 0.313 1005 V C -0.701 175.527 176.094 0.223 0.000 1.188 1005 V CA -1.013 61.365 62.300 0.130 0.000 1.058 1005 V CB 2.022 33.860 31.823 0.025 0.000 1.110 1005 V HN 0.125 nan 8.190 nan 0.000 0.453 1006 I N 0.841 121.551 120.570 0.233 0.000 2.892 1006 I HA 0.879 4.985 4.170 -0.108 0.000 0.306 1006 I C 0.036 176.276 176.117 0.205 0.000 1.078 1006 I CA -0.249 61.245 61.300 0.322 0.000 1.032 1006 I CB 2.258 40.500 38.000 0.403 0.000 1.229 1006 I HN 1.055 nan 8.210 nan 0.000 0.435 1007 A N 3.118 126.083 122.820 0.242 0.000 3.127 1007 A HA 0.778 5.033 4.320 -0.108 0.000 0.319 1007 A C -0.264 177.371 177.584 0.086 0.000 1.104 1007 A CA -0.100 52.031 52.037 0.155 0.000 0.802 1007 A CB 0.040 19.167 19.000 0.212 0.000 1.193 1007 A HN 0.824 nan 8.150 nan 0.000 0.479 1008 G N -0.530 108.146 108.800 -0.207 0.000 3.211 1008 G HA2 0.618 4.513 3.960 -0.108 0.000 0.167 1008 G HA3 0.618 4.513 3.960 -0.108 0.000 0.167 1008 G C -1.110 173.619 174.900 -0.285 0.000 1.212 1008 G CA -0.582 44.346 45.100 -0.287 0.000 0.928 1008 G HN 0.735 nan 8.290 nan 0.000 0.607 1009 V N 0.414 120.266 119.914 -0.102 0.000 2.577 1009 V HA 0.495 4.551 4.120 -0.108 0.000 0.303 1009 V C -1.132 175.063 176.094 0.167 0.000 1.042 1009 V CA -0.489 61.816 62.300 0.009 0.000 0.872 1009 V CB 1.566 33.410 31.823 0.034 0.000 0.998 1009 V HN 0.620 nan 8.190 nan 0.000 0.423 1010 I N 4.500 125.165 120.570 0.158 0.000 2.404 1010 I HA 0.853 4.959 4.170 -0.108 0.000 0.293 1010 I C 0.419 176.626 176.117 0.151 0.000 0.992 1010 I CA 0.708 62.165 61.300 0.263 0.000 1.149 1010 I CB 1.302 39.530 38.000 0.380 0.000 1.315 1010 I HN 0.965 nan 8.210 nan 0.000 0.446 1011 G N 4.902 113.782 108.800 0.134 0.000 2.978 1011 G HA2 0.011 3.907 3.960 -0.108 0.000 0.686 1011 G HA3 0.011 3.907 3.960 -0.108 0.000 0.686 1011 G C 0.469 175.410 174.900 0.069 0.000 1.288 1011 G CA -0.101 45.050 45.100 0.086 0.000 1.026 1011 G HN 1.415 nan 8.290 nan 0.000 0.587 1012 A N 1.632 124.484 122.820 0.053 0.000 2.016 1012 A HA 0.100 4.356 4.320 -0.108 0.000 0.217 1012 A C 2.288 179.892 177.584 0.033 0.000 1.162 1012 A CA 2.267 54.329 52.037 0.041 0.000 0.662 1012 A CB -0.206 18.814 19.000 0.033 0.000 0.812 1012 A HN 0.810 nan 8.150 nan 0.000 0.450 1013 Q N -0.069 119.750 119.800 0.032 0.000 2.050 1013 Q HA -0.046 4.229 4.340 -0.108 0.000 0.202 1013 Q C -0.218 175.796 176.000 0.024 0.000 0.980 1013 Q CA 1.508 57.327 55.803 0.026 0.000 0.840 1013 Q CB -0.061 28.692 28.738 0.025 0.000 0.898 1013 Q HN 0.521 nan 8.270 nan 0.000 0.424 1014 K N 0.039 120.455 120.400 0.027 0.000 2.545 1014 K HA 0.361 4.616 4.320 -0.108 0.000 0.252 1014 K C -2.716 173.901 176.600 0.028 0.000 0.948 1014 K CA -1.753 54.548 56.287 0.023 0.000 0.827 1014 K CB 1.948 34.459 32.500 0.019 0.000 1.128 1014 K HN -0.167 nan 8.250 nan 0.000 0.429 1015 P HA 0.213 nan 4.420 nan 0.000 0.286 1015 P C -1.135 176.175 177.300 0.015 0.000 1.321 1015 P CA -0.562 62.553 63.100 0.026 0.000 0.790 1015 P CB 0.873 32.585 31.700 0.021 0.000 0.897 1016 Q N 1.784 121.592 119.800 0.014 0.000 2.375 1016 Q HA 0.338 4.613 4.340 -0.108 0.000 0.271 1016 Q C -1.231 174.774 176.000 0.008 0.000 1.074 1016 Q CA -0.866 54.942 55.803 0.008 0.000 0.808 1016 Q CB 2.124 30.860 28.738 -0.004 0.000 1.327 1016 Q HN 0.348 nan 8.270 nan 0.000 0.441 1017 Y N 2.539 122.759 120.300 -0.133 0.000 2.486 1017 Y HA 0.259 4.745 4.550 -0.106 0.000 0.348 1017 Y C -0.821 174.921 175.900 -0.263 0.000 1.000 1017 Y CA -0.443 57.545 58.100 -0.186 0.000 1.253 1017 Y CB 0.155 38.531 38.460 -0.140 0.000 1.140 1017 Y HN 0.665 nan 8.280 nan 0.000 0.526 1018 D N 5.403 125.754 120.400 -0.082 0.000 2.886 1018 D HA 0.340 4.915 4.640 -0.108 0.000 0.216 1018 D C -1.356 174.555 176.300 -0.648 0.000 1.256 1018 D CA -0.617 53.159 54.000 -0.375 0.000 0.844 1018 D CB 1.090 41.673 40.800 -0.362 0.000 1.669 1018 D HN 0.433 nan 8.370 nan 0.000 0.513 1019 I N 0.289 120.547 120.570 -0.521 0.000 2.353 1019 I HA 0.620 4.726 4.170 -0.108 0.000 0.293 1019 I C -0.409 175.491 176.117 -0.363 0.000 0.992 1019 I CA -0.651 60.389 61.300 -0.434 0.000 1.268 1019 I CB 0.777 38.615 38.000 -0.269 0.000 1.387 1019 I HN 0.225 nan 8.210 nan 0.000 0.478 1020 W N 4.660 125.955 121.300 -0.008 0.000 2.353 1020 W HA 0.767 5.362 4.660 -0.109 0.000 0.377 1020 W C 0.477 177.004 176.519 0.014 0.000 1.375 1020 W CA -0.200 57.147 57.345 0.003 0.000 1.503 1020 W CB 1.258 30.717 29.460 -0.002 0.000 1.345 1020 W HN 0.986 nan 8.180 nan 0.000 0.683 1021 G N 0.067 109.037 108.800 0.285 0.000 2.375 1021 G HA2 -0.214 3.682 3.960 -0.108 0.000 0.663 1021 G HA3 -0.214 3.682 3.960 -0.108 0.000 0.663 1021 G C 0.052 175.013 174.900 0.102 0.000 1.391 1021 G CA -0.190 45.007 45.100 0.161 0.000 0.949 1021 G HN 0.607 nan 8.290 nan 0.000 0.646 1022 N N -0.622 118.116 118.700 0.064 0.000 2.007 1022 N HA -0.210 4.465 4.740 -0.108 0.000 0.197 1022 N C 2.441 177.966 175.510 0.024 0.000 1.050 1022 N CA 2.659 55.729 53.050 0.033 0.000 0.856 1022 N CB -0.101 38.395 38.487 0.014 0.000 1.050 1022 N HN 0.657 nan 8.380 nan 0.000 0.423 1023 T N 0.324 114.887 114.554 0.016 0.000 2.693 1023 T HA -0.229 4.057 4.350 -0.108 0.000 0.263 1023 T C 1.885 176.598 174.700 0.022 0.000 1.046 1023 T CA 1.856 63.954 62.100 -0.003 0.000 1.160 1023 T CB -0.637 68.229 68.868 -0.004 0.000 0.853 1023 T HN 0.126 nan 8.240 nan 0.000 0.462 1024 V N 2.308 122.255 119.914 0.056 0.000 2.307 1024 V HA -0.170 3.886 4.120 -0.108 0.000 0.245 1024 V C 2.404 178.539 176.094 0.068 0.000 1.045 1024 V CA 1.718 64.080 62.300 0.104 0.000 1.024 1024 V CB -0.645 31.252 31.823 0.123 0.000 0.651 1024 V HN 0.478 nan 8.190 nan 0.000 0.449 1025 N N 0.533 119.250 118.700 0.029 0.000 2.192 1025 N HA -0.148 4.528 4.740 -0.108 0.000 0.188 1025 N C 1.741 177.199 175.510 -0.086 0.000 1.013 1025 N CA 1.543 54.574 53.050 -0.031 0.000 0.863 1025 N CB -0.535 37.947 38.487 -0.009 0.000 0.990 1025 N HN 0.424 nan 8.380 nan 0.000 0.430 1026 V N 1.448 121.332 119.914 -0.051 0.000 2.323 1026 V HA -0.103 3.952 4.120 -0.108 0.000 0.244 1026 V C 2.476 178.519 176.094 -0.085 0.000 1.041 1026 V CA 1.587 63.848 62.300 -0.064 0.000 1.025 1026 V CB -1.083 30.715 31.823 -0.043 0.000 0.656 1026 V HN 0.269 nan 8.190 nan 0.000 0.451 1027 A N -0.410 122.389 122.820 -0.035 0.000 2.084 1027 A HA -0.247 4.008 4.320 -0.108 0.000 0.221 1027 A C 2.518 179.976 177.584 -0.209 0.000 1.161 1027 A CA 2.208 54.252 52.037 0.012 0.000 0.653 1027 A CB -0.586 18.540 19.000 0.211 0.000 0.802 1027 A HN 0.506 nan 8.150 nan 0.000 0.457 1028 S N -1.335 114.058 115.700 -0.510 0.000 2.406 1028 S HA -0.078 4.327 4.470 -0.108 0.000 0.224 1028 S C 2.165 176.529 174.600 -0.394 0.000 1.030 1028 S CA 0.939 58.616 58.200 -0.871 0.000 0.958 1028 S CB -0.260 62.404 63.200 -0.893 0.000 0.811 1028 S HN 0.464 nan 8.310 nan 0.000 0.489 1029 R N 1.155 121.514 120.500 -0.236 0.000 2.105 1029 R HA 0.138 4.414 4.340 -0.108 0.000 0.239 1029 R C 2.297 178.530 176.300 -0.113 0.000 1.135 1029 R CA 1.443 57.459 56.100 -0.140 0.000 0.967 1029 R CB -0.705 29.536 30.300 -0.098 0.000 0.861 1029 R HN 0.409 nan 8.270 nan 0.000 0.442 1030 M N 0.594 120.127 119.600 -0.111 0.000 2.149 1030 M HA -0.172 4.243 4.480 -0.108 0.000 0.261 1030 M C 1.651 177.924 176.300 -0.046 0.000 1.064 1030 M CA 1.457 56.714 55.300 -0.072 0.000 1.102 1030 M CB -0.915 31.654 32.600 -0.052 0.000 1.369 1030 M HN 0.185 nan 8.290 nan 0.000 0.408 1031 D N 0.446 120.803 120.400 -0.071 0.000 2.087 1031 D HA -0.106 4.470 4.640 -0.108 0.000 0.203 1031 D C 1.770 178.058 176.300 -0.021 0.000 0.976 1031 D CA 2.256 56.241 54.000 -0.026 0.000 0.865 1031 D CB -0.084 40.683 40.800 -0.056 0.000 1.005 1031 D HN 0.346 nan 8.370 nan 0.000 0.449 1032 S N -0.849 114.815 115.700 -0.060 0.000 2.461 1032 S HA -0.195 4.210 4.470 -0.108 0.000 0.246 1032 S C 1.727 176.322 174.600 -0.008 0.000 1.007 1032 S CA 2.025 60.206 58.200 -0.031 0.000 0.976 1032 S CB -0.904 62.261 63.200 -0.058 0.000 0.763 1032 S HN 0.459 nan 8.310 nan 0.000 0.508 1033 T N -2.895 111.653 114.554 -0.011 0.000 3.200 1033 T HA 0.574 4.860 4.350 -0.108 0.000 0.284 1033 T C 0.874 175.595 174.700 0.037 0.000 1.009 1033 T CA 0.024 62.127 62.100 0.006 0.000 0.907 1033 T CB 0.339 69.197 68.868 -0.015 0.000 1.120 1033 T HN 0.388 nan 8.240 nan 0.000 0.534 1034 G N 1.263 110.097 108.800 0.057 0.000 2.783 1034 G HA2 0.597 4.493 3.960 -0.108 0.000 0.182 1034 G HA3 0.597 4.493 3.960 -0.108 0.000 0.182 1034 G C -0.946 174.054 174.900 0.167 0.000 1.516 1034 G CA -0.372 44.808 45.100 0.133 0.000 1.079 1034 G HN 0.482 nan 8.290 nan 0.000 0.573 1035 V N -0.095 119.930 119.914 0.185 0.000 2.932 1035 V HA 0.295 4.350 4.120 -0.108 0.000 0.307 1035 V C -0.173 175.965 176.094 0.072 0.000 1.147 1035 V CA -0.723 61.641 62.300 0.105 0.000 0.951 1035 V CB 1.900 33.736 31.823 0.021 0.000 1.031 1035 V HN 0.597 nan 8.190 nan 0.000 0.426 1036 L N 3.333 124.584 121.223 0.046 0.000 2.559 1036 L HA 0.179 4.455 4.340 -0.108 0.000 0.282 1036 L C 1.045 177.932 176.870 0.029 0.000 1.232 1036 L CA 0.671 55.540 54.840 0.048 0.000 0.885 1036 L CB -0.269 41.818 42.059 0.047 0.000 1.131 1036 L HN 0.874 nan 8.230 nan 0.000 0.498 1037 D N 0.326 120.755 120.400 0.047 0.000 3.077 1037 D HA -0.149 4.426 4.640 -0.108 0.000 0.212 1037 D C -0.201 176.130 176.300 0.052 0.000 1.125 1037 D CA 1.259 55.286 54.000 0.045 0.000 0.970 1037 D CB -0.074 40.740 40.800 0.024 0.000 1.110 1037 D HN 0.503 nan 8.370 nan 0.000 0.419 1038 K N -0.369 120.067 120.400 0.059 0.000 2.466 1038 K HA 0.662 4.917 4.320 -0.108 0.000 0.260 1038 K C 0.045 176.727 176.600 0.136 0.000 1.011 1038 K CA -0.757 55.587 56.287 0.095 0.000 0.871 1038 K CB 1.482 33.986 32.500 0.006 0.000 1.404 1038 K HN 0.010 nan 8.250 nan 0.000 0.450 1039 I N 1.429 122.088 120.570 0.148 0.000 2.410 1039 I HA 0.231 4.336 4.170 -0.108 0.000 0.286 1039 I C -0.130 176.047 176.117 0.100 0.000 1.009 1039 I CA -0.612 60.722 61.300 0.057 0.000 1.111 1039 I CB 1.825 39.753 38.000 -0.120 0.000 1.262 1039 I HN 0.279 nan 8.210 nan 0.000 0.443 1040 Q N 7.013 126.841 119.800 0.046 0.000 2.314 1040 Q HA 0.656 4.931 4.340 -0.108 0.000 0.259 1040 Q C -1.214 174.723 176.000 -0.105 0.000 0.951 1040 Q CA -0.598 55.133 55.803 -0.120 0.000 0.909 1040 Q CB 2.019 30.656 28.738 -0.167 0.000 1.236 1040 Q HN 0.670 nan 8.270 nan 0.000 0.444 1041 V N 0.245 120.094 119.914 -0.108 0.000 3.130 1041 V HA 0.694 4.750 4.120 -0.108 0.000 0.310 1041 V C -0.015 176.063 176.094 -0.027 0.000 1.158 1041 V CA -0.752 61.509 62.300 -0.064 0.000 1.029 1041 V CB 1.365 33.137 31.823 -0.085 0.000 1.057 1041 V HN 0.844 nan 8.190 nan 0.000 0.436 1042 T N -2.131 112.413 114.554 -0.016 0.000 2.816 1042 T HA 0.351 4.637 4.350 -0.108 0.000 0.282 1042 T C 0.907 175.601 174.700 -0.009 0.000 0.993 1042 T CA 0.585 62.689 62.100 0.007 0.000 0.994 1042 T CB 1.325 70.195 68.868 0.005 0.000 1.025 1042 T HN 0.975 nan 8.240 nan 0.000 0.529 1043 E N 0.450 120.664 120.200 0.023 0.000 2.049 1043 E HA -0.251 4.034 4.350 -0.108 0.000 0.198 1043 E C 1.818 178.363 176.600 -0.090 0.000 1.007 1043 E CA 1.850 58.230 56.400 -0.033 0.000 0.809 1043 E CB -0.075 29.647 29.700 0.038 0.000 0.749 1043 E HN 0.771 nan 8.360 nan 0.000 0.450 1044 E N -0.080 120.111 120.200 -0.016 0.000 2.012 1044 E HA -0.178 4.107 4.350 -0.108 0.000 0.197 1044 E C 2.158 178.759 176.600 0.002 0.000 1.007 1044 E CA 1.979 58.400 56.400 0.035 0.000 0.816 1044 E CB -0.833 28.939 29.700 0.120 0.000 0.762 1044 E HN 0.192 nan 8.360 nan 0.000 0.451 1045 T N 0.871 115.472 114.554 0.078 0.000 2.649 1045 T HA -0.271 4.015 4.350 -0.108 0.000 0.268 1045 T C 2.072 176.641 174.700 -0.217 0.000 1.036 1045 T CA 2.135 64.157 62.100 -0.131 0.000 1.157 1045 T CB -0.691 68.156 68.868 -0.036 0.000 0.861 1045 T HN 0.382 nan 8.240 nan 0.000 0.445 1046 S N 2.379 117.939 115.700 -0.233 0.000 2.353 1046 S HA -0.112 4.293 4.470 -0.108 0.000 0.222 1046 S C 2.086 176.519 174.600 -0.278 0.000 1.035 1046 S CA 1.291 59.291 58.200 -0.335 0.000 1.025 1046 S CB -1.079 61.695 63.200 -0.710 0.000 0.902 1046 S HN 0.504 nan 8.310 nan 0.000 0.440 1047 L N 1.651 122.717 121.223 -0.262 0.000 1.978 1047 L HA -0.181 4.094 4.340 -0.108 0.000 0.218 1047 L C 2.780 179.557 176.870 -0.156 0.000 1.075 1047 L CA 2.100 56.831 54.840 -0.182 0.000 0.767 1047 L CB -1.150 40.824 42.059 -0.142 0.000 0.890 1047 L HN 0.341 nan 8.230 nan 0.000 0.434 1048 I N -0.222 120.216 120.570 -0.220 0.000 2.194 1048 I HA -0.334 3.772 4.170 -0.108 0.000 0.246 1048 I C 2.515 178.553 176.117 -0.132 0.000 1.093 1048 I CA 1.576 62.722 61.300 -0.257 0.000 1.355 1048 I CB -0.614 37.063 38.000 -0.539 0.000 1.046 1048 I HN 0.238 nan 8.210 nan 0.000 0.413 1049 L N 0.163 121.324 121.223 -0.103 0.000 2.141 1049 L HA -0.180 4.095 4.340 -0.108 0.000 0.209 1049 L C 2.683 179.646 176.870 0.155 0.000 1.094 1049 L CA 1.279 56.171 54.840 0.086 0.000 0.763 1049 L CB -0.636 41.408 42.059 -0.025 0.000 0.908 1049 L HN 0.272 nan 8.230 nan 0.000 0.437 1050 Q N -0.535 119.280 119.800 0.026 0.000 2.224 1050 Q HA -0.148 4.127 4.340 -0.108 0.000 0.203 1050 Q C 1.635 177.646 176.000 0.018 0.000 0.970 1050 Q CA 1.697 57.517 55.803 0.029 0.000 0.865 1050 Q CB -0.192 28.526 28.738 -0.033 0.000 0.922 1050 Q HN 0.593 nan 8.270 nan 0.000 0.445 1051 T N -2.330 112.223 114.554 -0.003 0.000 3.393 1051 T HA 0.288 4.573 4.350 -0.108 0.000 0.248 1051 T C 0.620 175.319 174.700 -0.003 0.000 0.992 1051 T CA -0.004 62.094 62.100 -0.003 0.000 0.929 1051 T CB -0.170 68.696 68.868 -0.003 0.000 1.065 1051 T HN 0.098 nan 8.240 nan 0.000 0.597 1052 L N -0.103 121.113 121.223 -0.012 0.000 3.524 1052 L HA 0.458 4.734 4.340 -0.108 0.000 0.337 1052 L C 1.297 178.047 176.870 -0.200 0.000 1.330 1052 L CA -0.317 54.472 54.840 -0.085 0.000 0.966 1052 L CB 0.418 42.430 42.059 -0.079 0.000 1.395 1052 L HN 0.408 nan 8.230 nan 0.000 0.616 1053 G N -0.334 108.401 108.800 -0.108 0.000 2.176 1053 G HA2 -0.326 3.569 3.960 -0.108 0.000 0.252 1053 G HA3 -0.326 3.569 3.960 -0.108 0.000 0.252 1053 G C -0.202 174.637 174.900 -0.102 0.000 1.024 1053 G CA 0.030 45.064 45.100 -0.110 0.000 0.755 1053 G HN 0.367 nan 8.290 nan 0.000 0.507 1054 Y N 0.372 120.681 120.300 0.015 0.000 2.420 1054 Y HA 0.587 5.078 4.550 -0.099 0.000 0.334 1054 Y C 1.050 176.964 175.900 0.025 0.000 1.094 1054 Y CA -0.370 57.746 58.100 0.027 0.000 1.126 1054 Y CB 2.064 40.531 38.460 0.011 0.000 1.217 1054 Y HN 0.241 nan 8.280 nan 0.000 0.462 1055 T N -0.105 114.597 114.554 0.246 0.000 2.888 1055 T HA 0.710 4.996 4.350 -0.108 0.000 0.284 1055 T C -0.789 173.992 174.700 0.135 0.000 1.017 1055 T CA -0.713 61.477 62.100 0.150 0.000 1.022 1055 T CB 1.272 70.215 68.868 0.125 0.000 1.013 1055 T HN 0.607 nan 8.240 nan 0.000 0.465 1056 C N 0.985 120.365 119.300 0.134 0.000 3.090 1056 C HA 0.874 5.270 4.460 -0.108 0.000 0.305 1056 C C -0.112 175.038 174.990 0.267 0.000 1.292 1056 C CA -0.584 58.547 59.018 0.188 0.000 1.482 1056 C CB 2.257 30.083 27.740 0.145 0.000 1.897 1056 C HN 1.056 nan 8.230 nan 0.000 0.469 1057 T N 0.556 115.301 114.554 0.318 0.000 2.886 1057 T HA 0.340 4.625 4.350 -0.108 0.000 0.292 1057 T C -0.809 173.883 174.700 -0.012 0.000 1.012 1057 T CA -0.242 61.985 62.100 0.212 0.000 0.982 1057 T CB 1.320 70.299 68.868 0.186 0.000 1.018 1057 T HN 0.822 nan 8.240 nan 0.000 0.451 1058 C N 4.412 123.496 119.300 -0.360 0.000 2.464 1058 C HA 0.321 4.717 4.460 -0.108 0.000 0.370 1058 C C 2.139 176.919 174.990 -0.349 0.000 1.267 1058 C CA -0.461 58.031 59.018 -0.876 0.000 1.781 1058 C CB -0.818 26.418 27.740 -0.840 0.000 2.431 1058 C HN 1.012 nan 8.230 nan 0.000 0.556 1059 R N 3.634 123.915 120.500 -0.366 0.000 2.189 1059 R HA 0.200 4.476 4.340 -0.108 0.000 0.223 1059 R C 1.158 177.387 176.300 -0.118 0.000 1.092 1059 R CA 1.588 57.621 56.100 -0.111 0.000 0.989 1059 R CB -0.143 29.929 30.300 -0.380 0.000 0.876 1059 R HN 1.115 nan 8.270 nan 0.000 0.457 1060 G N 0.121 108.793 108.800 -0.213 0.000 2.395 1060 G HA2 -0.127 3.769 3.960 -0.108 0.000 0.201 1060 G HA3 -0.127 3.769 3.960 -0.108 0.000 0.201 1060 G C -1.131 173.700 174.900 -0.115 0.000 1.206 1060 G CA -0.246 44.774 45.100 -0.134 0.000 1.210 1060 G HN 0.121 nan 8.290 nan 0.000 0.557 1061 I N 0.831 121.360 120.570 -0.069 0.000 2.530 1061 I HA 0.794 4.900 4.170 -0.108 0.000 0.297 1061 I C 0.030 176.122 176.117 -0.042 0.000 1.011 1061 I CA -0.677 60.593 61.300 -0.050 0.000 1.107 1061 I CB 1.813 39.794 38.000 -0.032 0.000 1.285 1061 I HN 0.607 nan 8.210 nan 0.000 0.436 1062 I N 4.929 125.475 120.570 -0.039 0.000 2.619 1062 I HA 0.297 4.402 4.170 -0.108 0.000 0.292 1062 I C -0.487 175.613 176.117 -0.028 0.000 1.100 1062 I CA -0.674 60.604 61.300 -0.036 0.000 1.043 1062 I CB 1.849 39.819 38.000 -0.050 0.000 1.239 1062 I HN 0.555 nan 8.210 nan 0.000 0.420 1063 N N 5.035 123.721 118.700 -0.024 0.000 2.529 1063 N HA 0.347 5.022 4.740 -0.108 0.000 0.278 1063 N C -1.416 174.078 175.510 -0.025 0.000 1.146 1063 N CA -0.112 52.925 53.050 -0.021 0.000 0.980 1063 N CB 1.361 39.839 38.487 -0.016 0.000 1.124 1063 N HN 0.222 nan 8.380 nan 0.000 0.458 1064 V N 4.219 124.119 119.914 -0.023 0.000 2.540 1064 V HA 0.202 4.257 4.120 -0.108 0.000 0.302 1064 V C 1.204 177.287 176.094 -0.019 0.000 1.035 1064 V CA -0.744 61.541 62.300 -0.026 0.000 0.873 1064 V CB 1.872 33.678 31.823 -0.027 0.000 0.992 1064 V HN 0.717 nan 8.190 nan 0.000 0.428 1065 K N 3.061 123.450 120.400 -0.019 0.000 2.097 1065 K HA -0.092 4.164 4.320 -0.108 0.000 0.206 1065 K C 1.811 178.404 176.600 -0.012 0.000 1.049 1065 K CA 1.595 57.874 56.287 -0.014 0.000 0.933 1065 K CB -0.021 32.471 32.500 -0.013 0.000 0.717 1065 K HN 0.877 nan 8.250 nan 0.000 0.442 1066 G N 0.796 109.588 108.800 -0.013 0.000 2.887 1066 G HA2 -0.097 3.798 3.960 -0.108 0.000 0.211 1066 G HA3 -0.097 3.798 3.960 -0.108 0.000 0.211 1066 G C 1.101 175.994 174.900 -0.011 0.000 1.152 1066 G CA -0.030 45.064 45.100 -0.011 0.000 0.769 1066 G HN 0.088 nan 8.290 nan 0.000 0.541 1067 K N 0.158 120.550 120.400 -0.013 0.000 2.826 1067 K HA 0.449 4.705 4.320 -0.108 0.000 0.206 1067 K C 1.167 177.759 176.600 -0.013 0.000 1.116 1067 K CA 0.418 56.697 56.287 -0.013 0.000 1.045 1067 K CB 0.036 32.526 32.500 -0.016 0.000 0.758 1067 K HN 0.288 nan 8.250 nan 0.000 0.465 1068 G N 0.890 109.683 108.800 -0.012 0.000 2.591 1068 G HA2 -0.297 3.598 3.960 -0.108 0.000 0.298 1068 G HA3 -0.297 3.598 3.960 -0.108 0.000 0.298 1068 G C -0.900 173.993 174.900 -0.013 0.000 1.195 1068 G CA 0.452 45.546 45.100 -0.010 0.000 0.989 1068 G HN 0.420 nan 8.290 nan 0.000 0.551 1069 D N 0.637 121.030 120.400 -0.012 0.000 2.646 1069 D HA 0.693 5.269 4.640 -0.108 0.000 0.245 1069 D C -0.133 176.159 176.300 -0.013 0.000 1.099 1069 D CA 0.009 54.001 54.000 -0.014 0.000 0.849 1069 D CB 1.630 42.422 40.800 -0.012 0.000 1.448 1069 D HN 0.885 nan 8.370 nan 0.000 0.489 1070 L N -1.357 119.856 121.223 -0.017 0.000 2.518 1070 L HA 0.554 4.829 4.340 -0.108 0.000 0.257 1070 L C -0.326 176.535 176.870 -0.015 0.000 0.980 1070 L CA -1.105 53.728 54.840 -0.011 0.000 0.837 1070 L CB 0.780 42.835 42.059 -0.007 0.000 1.410 1070 L HN 0.020 nan 8.230 nan 0.000 0.410 1071 K N 0.791 121.194 120.400 0.005 0.000 2.448 1071 K HA 0.526 4.781 4.320 -0.108 0.000 0.278 1071 K C -0.163 176.457 176.600 0.033 0.000 1.009 1071 K CA 0.565 56.857 56.287 0.008 0.000 0.995 1071 K CB 0.502 33.056 32.500 0.089 0.000 0.917 1071 K HN 0.984 nan 8.250 nan 0.000 0.481 1072 T N -0.714 113.800 114.554 -0.066 0.000 2.887 1072 T HA 0.566 4.852 4.350 -0.108 0.000 0.292 1072 T C -1.174 173.413 174.700 -0.189 0.000 1.087 1072 T CA -0.873 61.195 62.100 -0.054 0.000 1.009 1072 T CB 0.798 69.553 68.868 -0.188 0.000 1.203 1072 T HN 0.378 nan 8.240 nan 0.000 0.518 1073 Y N -0.992 119.110 120.300 -0.330 0.000 2.562 1073 Y HA 0.679 5.174 4.550 -0.093 0.000 0.345 1073 Y C -1.159 174.454 175.900 -0.478 0.000 1.045 1073 Y CA -1.654 56.245 58.100 -0.334 0.000 1.028 1073 Y CB 1.852 40.222 38.460 -0.150 0.000 1.297 1073 Y HN 0.683 nan 8.280 nan 0.000 0.463 1074 F N 0.863 120.876 119.950 0.105 0.000 2.450 1074 F HA 0.637 5.157 4.527 -0.011 0.000 0.332 1074 F C 0.005 175.835 175.800 0.049 0.000 1.093 1074 F CA -1.166 56.861 58.000 0.045 0.000 1.003 1074 F CB 1.005 40.017 39.000 0.020 0.000 1.151 1074 F HN 0.034 nan 8.300 nan 0.000 0.474 1075 V N 2.438 122.455 119.914 0.172 0.000 3.003 1075 V HA 0.181 4.237 4.120 -0.108 0.000 0.305 1075 V C -0.198 175.987 176.094 0.153 0.000 1.078 1075 V CA -0.802 61.543 62.300 0.075 0.000 1.083 1075 V CB 0.857 32.610 31.823 -0.115 0.000 1.039 1075 V HN 0.654 nan 8.190 nan 0.000 0.481 1076 N N 1.440 120.228 118.700 0.147 0.000 2.430 1076 N HA 0.389 5.064 4.740 -0.108 0.000 0.292 1076 N C 0.010 175.634 175.510 0.190 0.000 1.051 1076 N CA -0.452 52.687 53.050 0.148 0.000 0.917 1076 N CB 1.219 39.780 38.487 0.123 0.000 1.164 1076 N HN 0.694 nan 8.380 nan 0.000 0.484 1077 T N 0.000 114.645 114.554 0.151 0.000 3.816 1077 T HA 0.000 4.285 4.350 -0.108 0.000 0.228 1077 T CA 0.000 62.149 62.100 0.082 0.000 1.349 1077 T CB 0.000 68.842 68.868 -0.044 0.000 0.612 1077 T HN 0.000 nan 8.240 nan 0.000 0.658