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 1ab8_1_A DATA FIRST_RESID 877 DATA SEQUENCE LYHQSYDCVC VMFASIPDFK EFYTESDVNK EGLECLRLLN EIIADFDDLL DATA SEQUENCE SKPKFSGVEK IKTIGSTYMA ATGLSAIPSQ XXXXXXXXQY MHIGTMVEFA DATA SEQUENCE YALVGKLDAI NKHSFNDFKL RVGINHGPVI AGVIGAQKPQ YDIWGNTVNV DATA SEQUENCE ASRMDSTGVL DKIQVTEETS LILQTLGYTC TCXXXXXXXX XXXXXXXFVN 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 877 L HA 0.000 nan 4.340 nan 0.000 0.249 877 L C 0.000 176.985 176.870 0.191 0.000 1.165 877 L CA 0.000 54.891 54.840 0.085 0.000 0.813 877 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 878 Y N 5.621 125.990 120.300 0.116 0.000 2.359 878 Y HA 0.611 5.161 4.550 0.000 0.000 0.330 878 Y C -0.189 175.839 175.900 0.213 0.000 1.143 878 Y CA 0.543 58.732 58.100 0.148 0.000 1.318 878 Y CB 0.374 38.903 38.460 0.114 0.000 1.234 878 Y HN 0.712 nan 8.280 nan 0.000 0.522 879 H N 4.192 122.959 119.070 -0.505 0.000 3.014 879 H HA 0.537 5.093 4.556 0.000 0.000 0.337 879 H C -1.849 173.183 175.328 -0.494 0.000 1.320 879 H CA -1.107 54.727 56.048 -0.357 0.000 1.128 879 H CB 1.579 31.246 29.762 -0.159 0.000 1.862 879 H HN 0.633 nan 8.280 nan 0.000 0.536 880 Q N 0.653 120.194 119.800 -0.431 0.000 2.456 880 Q HA 0.507 4.848 4.340 0.000 0.000 0.284 880 Q C -1.069 174.780 176.000 -0.252 0.000 1.061 880 Q CA -0.817 54.703 55.803 -0.472 0.000 0.799 880 Q CB 2.955 31.512 28.738 -0.301 0.000 1.445 880 Q HN 0.736 nan 8.270 nan 0.000 0.411 881 S N 0.820 116.272 115.700 -0.414 0.000 2.513 881 S HA 0.804 5.274 4.470 0.000 0.000 0.299 881 S C -1.338 172.980 174.600 -0.471 0.000 1.087 881 S CA -0.489 57.576 58.200 -0.224 0.000 1.012 881 S CB 0.782 63.924 63.200 -0.097 0.000 1.044 881 S HN 0.380 nan 8.310 nan 0.000 0.485 882 Y N 0.363 120.675 120.300 0.021 0.000 2.492 882 Y HA 0.518 5.068 4.550 0.000 0.000 0.346 882 Y C -0.225 175.693 175.900 0.030 0.000 0.997 882 Y CA -0.966 57.147 58.100 0.022 0.000 1.025 882 Y CB 1.504 39.983 38.460 0.032 0.000 1.263 882 Y HN 0.497 nan 8.280 nan 0.000 0.454 883 D N 0.671 121.175 120.400 0.173 0.000 2.342 883 D HA 0.268 4.908 4.640 0.000 0.000 0.243 883 D C -0.692 175.699 176.300 0.152 0.000 1.019 883 D CA -0.089 53.988 54.000 0.128 0.000 0.864 883 D CB 2.333 43.184 40.800 0.086 0.000 1.315 883 D HN 0.795 nan 8.370 nan 0.000 0.468 884 C N 3.162 122.554 119.300 0.152 0.000 3.044 884 C HA -0.084 4.376 4.460 0.000 0.000 0.280 884 C C -0.352 174.839 174.990 0.334 0.000 1.109 884 C CA 0.373 59.529 59.018 0.230 0.000 2.542 884 C CB -2.537 25.365 27.740 0.271 0.000 1.546 884 C HN 0.377 nan 8.230 nan 0.000 0.467 885 V N 3.461 123.530 119.914 0.259 0.000 2.656 885 V HA 0.755 4.875 4.120 0.000 0.000 0.307 885 V C 0.246 176.410 176.094 0.117 0.000 1.051 885 V CA -0.470 61.975 62.300 0.242 0.000 0.893 885 V CB 1.567 33.426 31.823 0.060 0.000 0.999 885 V HN 0.908 nan 8.190 nan 0.000 0.426 886 C N 5.978 125.290 119.300 0.019 0.000 2.303 886 C HA 0.735 5.196 4.460 0.000 0.000 0.341 886 C C 0.247 175.177 174.990 -0.100 0.000 1.244 886 C CA 0.145 59.100 59.018 -0.105 0.000 1.765 886 C CB -0.060 27.513 27.740 -0.278 0.000 2.379 886 C HN 1.259 nan 8.230 nan 0.000 0.530 887 V N 8.937 128.801 119.914 -0.083 0.000 2.459 887 V HA 0.639 4.759 4.120 0.000 0.000 0.295 887 V C -0.553 175.463 176.094 -0.130 0.000 1.029 887 V CA -0.585 61.634 62.300 -0.135 0.000 0.874 887 V CB 1.546 33.309 31.823 -0.101 0.000 0.985 887 V HN 0.964 nan 8.190 nan 0.000 0.438 888 M N 6.837 126.294 119.600 -0.238 0.000 2.383 888 M HA 0.597 5.077 4.480 0.000 0.000 0.325 888 M C -2.227 173.866 176.300 -0.345 0.000 1.092 888 M CA -0.456 54.744 55.300 -0.167 0.000 0.961 888 M CB 1.879 34.426 32.600 -0.088 0.000 1.672 888 M HN 0.696 nan 8.290 nan 0.000 0.438 889 F N 3.798 123.748 119.950 -0.001 0.000 2.359 889 F HA 0.552 5.079 4.527 0.000 0.000 0.369 889 F C 0.119 175.937 175.800 0.030 0.000 1.084 889 F CA -0.513 57.494 58.000 0.012 0.000 1.096 889 F CB 1.535 40.530 39.000 -0.008 0.000 1.335 889 F HN 0.695 nan 8.300 nan 0.000 0.457 890 A N 2.887 125.795 122.820 0.145 0.000 2.341 890 A HA 0.609 4.929 4.320 0.000 0.000 0.326 890 A C 0.013 177.671 177.584 0.123 0.000 1.402 890 A CA -0.369 51.723 52.037 0.093 0.000 0.957 890 A CB -0.009 18.983 19.000 -0.014 0.000 1.151 890 A HN 0.599 nan 8.150 nan 0.000 0.533 891 S N 2.023 117.790 115.700 0.112 0.000 2.621 891 S HA 0.765 5.235 4.470 0.000 0.000 0.302 891 S C -0.405 174.242 174.600 0.078 0.000 1.093 891 S CA -0.653 57.606 58.200 0.098 0.000 1.017 891 S CB 1.109 64.367 63.200 0.097 0.000 1.077 891 S HN 0.478 nan 8.310 nan 0.000 0.517 892 I N 2.818 123.423 120.570 0.059 0.000 2.377 892 I HA 0.297 4.467 4.170 0.000 0.000 0.282 892 I C -1.509 174.677 176.117 0.114 0.000 1.091 892 I CA -2.200 59.141 61.300 0.067 0.000 1.207 892 I CB 1.458 39.433 38.000 -0.041 0.000 1.429 892 I HN 0.603 nan 8.210 nan 0.000 0.491 893 P HA -0.125 nan 4.420 nan 0.000 0.222 893 P C 0.503 177.908 177.300 0.174 0.000 1.147 893 P CA 1.253 64.430 63.100 0.129 0.000 0.790 893 P CB 0.363 32.124 31.700 0.101 0.000 0.780 894 D N -1.452 119.083 120.400 0.226 0.000 2.349 894 D HA 0.005 4.645 4.640 0.000 0.000 0.215 894 D C 1.481 177.998 176.300 0.361 0.000 1.016 894 D CA 0.049 54.206 54.000 0.263 0.000 0.870 894 D CB -0.543 40.408 40.800 0.252 0.000 0.917 894 D HN 0.113 nan 8.370 nan 0.000 0.524 895 F N 2.243 122.315 119.950 0.203 0.000 2.216 895 F HA -0.132 4.395 4.527 0.000 0.000 0.300 895 F C 2.203 178.173 175.800 0.284 0.000 1.085 895 F CA 1.191 59.303 58.000 0.185 0.000 1.326 895 F CB 0.176 39.094 39.000 -0.135 0.000 1.027 895 F HN -0.212 nan 8.300 nan 0.000 0.497 896 K N 0.315 120.955 120.400 0.400 0.000 2.148 896 K HA -0.233 4.088 4.320 0.000 0.000 0.204 896 K C 2.167 178.925 176.600 0.262 0.000 1.050 896 K CA 1.600 58.070 56.287 0.305 0.000 0.942 896 K CB -0.213 32.401 32.500 0.191 0.000 0.724 896 K HN 0.464 nan 8.250 nan 0.000 0.446 897 E N -0.203 120.137 120.200 0.233 0.000 2.046 897 E HA -0.183 4.167 4.350 0.000 0.000 0.190 897 E C 1.873 178.577 176.600 0.172 0.000 0.982 897 E CA 0.706 57.211 56.400 0.175 0.000 0.800 897 E CB -0.248 29.541 29.700 0.148 0.000 0.756 897 E HN 0.304 nan 8.360 nan 0.000 0.449 898 F N 1.377 121.346 119.950 0.032 0.000 2.025 898 F HA -0.224 4.303 4.527 0.000 0.000 0.297 898 F C 0.909 176.666 175.800 -0.072 0.000 1.132 898 F CA 1.252 59.217 58.000 -0.058 0.000 1.191 898 F CB -0.767 38.174 39.000 -0.098 0.000 0.963 898 F HN 0.087 nan 8.300 nan 0.000 0.481 899 Y N 2.690 122.995 120.300 0.009 0.000 2.987 899 Y HA 0.185 4.735 4.550 0.000 0.000 0.339 899 Y C 0.285 176.112 175.900 -0.121 0.000 1.272 899 Y CA 0.488 58.562 58.100 -0.045 0.000 1.562 899 Y CB 0.110 38.679 38.460 0.182 0.000 1.253 899 Y HN 0.359 nan 8.280 nan 0.000 0.604 900 T N 2.280 116.337 114.554 -0.828 0.000 2.731 900 T HA 0.541 4.891 4.350 0.000 0.000 0.300 900 T C -1.252 173.060 174.700 -0.647 0.000 1.283 900 T CA -1.232 60.559 62.100 -0.514 0.000 1.005 900 T CB 1.890 70.540 68.868 -0.363 0.000 1.420 900 T HN 0.592 nan 8.240 nan 0.000 0.503 901 E N 0.931 120.948 120.200 -0.304 0.000 2.761 901 E HA 0.533 4.883 4.350 0.000 0.000 0.266 901 E C -0.865 175.665 176.600 -0.117 0.000 1.097 901 E CA -0.646 55.635 56.400 -0.198 0.000 0.773 901 E CB 1.385 31.051 29.700 -0.057 0.000 1.453 901 E HN 0.835 nan 8.360 nan 0.000 0.388 902 S N 0.480 116.104 115.700 -0.126 0.000 2.840 902 S HA 0.338 4.808 4.470 0.000 0.000 0.307 902 S C 0.311 174.869 174.600 -0.070 0.000 1.180 902 S CA -0.675 57.473 58.200 -0.086 0.000 0.846 902 S CB 1.209 64.352 63.200 -0.095 0.000 1.233 902 S HN 0.112 nan 8.310 nan 0.000 0.548 903 D N 0.736 121.104 120.400 -0.054 0.000 2.104 903 D HA -0.085 4.556 4.640 0.000 0.000 0.194 903 D C 1.580 177.854 176.300 -0.044 0.000 0.994 903 D CA 1.391 55.367 54.000 -0.041 0.000 0.830 903 D CB -0.218 40.562 40.800 -0.033 0.000 0.959 903 D HN 0.293 nan 8.370 nan 0.000 0.452 904 V N 0.522 120.403 119.914 -0.056 0.000 3.630 904 V HA 0.037 4.158 4.120 0.000 0.000 0.273 904 V C 0.939 176.988 176.094 -0.074 0.000 1.248 904 V CA 0.858 63.124 62.300 -0.056 0.000 1.170 904 V CB -0.434 31.353 31.823 -0.059 0.000 0.899 904 V HN 0.243 nan 8.190 nan 0.000 0.457 905 N N 0.468 119.114 118.700 -0.091 0.000 2.168 905 N HA 0.065 4.805 4.740 0.000 0.000 0.216 905 N C 0.513 175.969 175.510 -0.090 0.000 1.259 905 N CA -0.026 52.950 53.050 -0.124 0.000 0.902 905 N CB 0.400 38.764 38.487 -0.205 0.000 1.079 905 N HN 0.358 nan 8.380 nan 0.000 0.507 906 K N 1.720 122.085 120.400 -0.057 0.000 3.117 906 K HA -0.111 4.209 4.320 0.000 0.000 0.269 906 K C -0.961 175.622 176.600 -0.028 0.000 1.098 906 K CA 0.684 56.954 56.287 -0.028 0.000 0.785 906 K CB -0.842 31.654 32.500 -0.006 0.000 1.242 906 K HN 0.268 nan 8.250 nan 0.000 0.491 907 E N -2.152 118.017 120.200 -0.050 0.000 2.328 907 E HA -0.299 4.051 4.350 0.000 0.000 0.233 907 E C 0.893 177.474 176.600 -0.032 0.000 1.219 907 E CA 1.682 58.058 56.400 -0.040 0.000 0.717 907 E CB -1.906 27.794 29.700 0.001 0.000 1.210 907 E HN 0.927 nan 8.360 nan 0.000 0.381 908 G N -0.689 108.031 108.800 -0.133 0.000 2.317 908 G HA2 -0.434 3.526 3.960 0.000 0.000 0.227 908 G HA3 -0.434 3.526 3.960 0.000 0.000 0.227 908 G C 0.869 175.800 174.900 0.051 0.000 1.042 908 G CA 0.444 45.456 45.100 -0.148 0.000 0.623 908 G HN 0.374 nan 8.290 nan 0.000 0.509 909 L N 1.482 122.745 121.223 0.066 0.000 2.089 909 L HA -0.002 4.338 4.340 0.000 0.000 0.213 909 L C 2.510 179.438 176.870 0.097 0.000 1.079 909 L CA 3.112 58.006 54.840 0.090 0.000 0.758 909 L CB -0.294 41.801 42.059 0.060 0.000 0.891 909 L HN 0.408 nan 8.230 nan 0.000 0.433 910 E N -1.062 119.176 120.200 0.063 0.000 2.150 910 E HA -0.162 4.188 4.350 0.000 0.000 0.193 910 E C 2.321 179.027 176.600 0.177 0.000 0.985 910 E CA 1.424 57.878 56.400 0.090 0.000 0.814 910 E CB -0.654 29.075 29.700 0.049 0.000 0.752 910 E HN 0.612 nan 8.360 nan 0.000 0.466 911 C N 0.679 120.100 119.300 0.201 0.000 2.446 911 C HA -0.018 4.442 4.460 0.000 0.000 0.277 911 C C 2.772 178.052 174.990 0.484 0.000 1.275 911 C CA 0.209 59.487 59.018 0.434 0.000 1.727 911 C CB -1.095 26.886 27.740 0.401 0.000 2.010 911 C HN 0.370 nan 8.230 nan 0.000 0.486 912 L N 0.452 121.895 121.223 0.367 0.000 2.131 912 L HA -0.153 4.187 4.340 0.000 0.000 0.210 912 L C 2.812 179.781 176.870 0.166 0.000 1.092 912 L CA 1.472 56.467 54.840 0.259 0.000 0.759 912 L CB -0.801 41.374 42.059 0.194 0.000 0.903 912 L HN 0.398 nan 8.230 nan 0.000 0.435 913 R N -0.151 120.443 120.500 0.156 0.000 2.092 913 R HA -0.157 4.183 4.340 0.000 0.000 0.231 913 R C 2.239 178.599 176.300 0.101 0.000 1.119 913 R CA 1.089 57.251 56.100 0.104 0.000 0.970 913 R CB -0.373 29.984 30.300 0.095 0.000 0.864 913 R HN 0.197 nan 8.270 nan 0.000 0.440 914 L N 0.928 122.253 121.223 0.169 0.000 2.005 914 L HA -0.125 4.215 4.340 0.000 0.000 0.207 914 L C 2.073 178.984 176.870 0.069 0.000 1.072 914 L CA 1.475 56.407 54.840 0.153 0.000 0.744 914 L CB -0.607 41.606 42.059 0.257 0.000 0.895 914 L HN 0.092 nan 8.230 nan 0.000 0.433 915 L N 0.283 121.570 121.223 0.108 0.000 2.042 915 L HA -0.266 4.074 4.340 0.000 0.000 0.210 915 L C 2.298 179.068 176.870 -0.166 0.000 1.076 915 L CA 2.239 56.978 54.840 -0.168 0.000 0.749 915 L CB -1.255 40.631 42.059 -0.288 0.000 0.893 915 L HN 0.633 nan 8.230 nan 0.000 0.432 916 N N -0.897 117.765 118.700 -0.063 0.000 2.223 916 N HA -0.266 4.474 4.740 0.000 0.000 0.185 916 N C 1.839 177.300 175.510 -0.082 0.000 1.016 916 N CA 1.151 54.166 53.050 -0.059 0.000 0.863 916 N CB 0.068 38.550 38.487 -0.010 0.000 0.983 916 N HN 0.501 nan 8.380 nan 0.000 0.429 917 E N 1.037 121.193 120.200 -0.074 0.000 2.107 917 E HA -0.035 4.315 4.350 0.000 0.000 0.191 917 E C 1.951 178.436 176.600 -0.191 0.000 0.982 917 E CA 0.862 57.211 56.400 -0.085 0.000 0.809 917 E CB -0.168 29.511 29.700 -0.035 0.000 0.756 917 E HN 0.456 nan 8.360 nan 0.000 0.459 918 I N 0.278 120.671 120.570 -0.295 0.000 2.252 918 I HA -0.203 3.968 4.170 0.000 0.000 0.245 918 I C 1.776 177.373 176.117 -0.868 0.000 1.102 918 I CA 0.486 61.430 61.300 -0.593 0.000 1.385 918 I CB -0.224 37.396 38.000 -0.634 0.000 1.064 918 I HN 0.185 nan 8.210 nan 0.000 0.414 919 I N 1.171 121.432 120.570 -0.515 0.000 2.233 919 I HA -0.177 3.993 4.170 0.000 0.000 0.243 919 I C 2.829 178.879 176.117 -0.112 0.000 1.093 919 I CA 1.490 62.616 61.300 -0.290 0.000 1.380 919 I CB -1.667 36.293 38.000 -0.067 0.000 1.067 919 I HN 0.134 nan 8.210 nan 0.000 0.413 920 A N 0.317 123.079 122.820 -0.097 0.000 2.070 920 A HA -0.203 4.117 4.320 0.000 0.000 0.220 920 A C 1.942 179.518 177.584 -0.014 0.000 1.159 920 A CA 1.771 53.796 52.037 -0.020 0.000 0.656 920 A CB -0.534 18.454 19.000 -0.020 0.000 0.800 920 A HN 0.338 nan 8.150 nan 0.000 0.453 921 D N -1.070 119.275 120.400 -0.092 0.000 2.162 921 D HA -0.028 4.612 4.640 0.000 0.000 0.203 921 D C 1.529 177.880 176.300 0.085 0.000 0.967 921 D CA 0.747 54.727 54.000 -0.033 0.000 0.840 921 D CB -0.277 40.467 40.800 -0.094 0.000 0.972 921 D HN 0.365 nan 8.370 nan 0.000 0.482 922 F N 1.640 121.486 119.950 -0.173 0.000 2.102 922 F HA -0.105 4.422 4.527 0.000 0.000 0.298 922 F C 2.067 177.793 175.800 -0.122 0.000 1.105 922 F CA 0.771 58.577 58.000 -0.324 0.000 1.239 922 F CB -1.032 37.570 39.000 -0.663 0.000 0.991 922 F HN -0.056 nan 8.300 nan 0.000 0.474 923 D N -0.014 120.532 120.400 0.243 0.000 2.149 923 D HA -0.215 4.425 4.640 0.000 0.000 0.198 923 D C 1.813 178.220 176.300 0.178 0.000 0.990 923 D CA 1.533 55.688 54.000 0.258 0.000 0.839 923 D CB -0.651 40.267 40.800 0.196 0.000 0.948 923 D HN 0.297 nan 8.370 nan 0.000 0.460 924 D N -0.269 120.208 120.400 0.129 0.000 2.309 924 D HA -0.094 4.546 4.640 0.000 0.000 0.212 924 D C 1.945 178.327 176.300 0.137 0.000 0.968 924 D CA 0.466 54.532 54.000 0.109 0.000 0.882 924 D CB -0.060 40.788 40.800 0.079 0.000 0.918 924 D HN 0.166 nan 8.370 nan 0.000 0.503 925 L N -0.287 121.026 121.223 0.150 0.000 2.156 925 L HA -0.072 4.269 4.340 0.000 0.000 0.208 925 L C 2.284 179.361 176.870 0.346 0.000 1.095 925 L CA 0.421 55.388 54.840 0.212 0.000 0.770 925 L CB -0.334 41.730 42.059 0.009 0.000 0.914 925 L HN 0.174 nan 8.230 nan 0.000 0.439 926 L N -0.839 120.557 121.223 0.289 0.000 2.261 926 L HA -0.170 4.170 4.340 0.000 0.000 0.216 926 L C 2.342 179.330 176.870 0.197 0.000 1.114 926 L CA 0.748 55.734 54.840 0.244 0.000 0.777 926 L CB -0.495 41.662 42.059 0.163 0.000 0.910 926 L HN 0.179 nan 8.230 nan 0.000 0.440 927 S N -1.386 114.417 115.700 0.172 0.000 2.527 927 S HA 0.031 4.501 4.470 0.000 0.000 0.222 927 S C 0.638 175.311 174.600 0.122 0.000 0.985 927 S CA 0.356 58.629 58.200 0.121 0.000 0.921 927 S CB -0.028 63.228 63.200 0.093 0.000 0.772 927 S HN 0.180 nan 8.310 nan 0.000 0.529 928 K N 2.786 123.294 120.400 0.181 0.000 2.322 928 K HA 0.176 4.496 4.320 0.000 0.000 0.283 928 K C -1.757 174.888 176.600 0.074 0.000 1.042 928 K CA -2.485 53.879 56.287 0.127 0.000 0.958 928 K CB 0.146 32.748 32.500 0.171 0.000 0.984 928 K HN 0.011 nan 8.250 nan 0.000 0.473 929 P HA -0.244 nan 4.420 nan 0.000 0.216 929 P C 1.098 178.360 177.300 -0.063 0.000 1.150 929 P CA 1.346 64.440 63.100 -0.010 0.000 0.843 929 P CB 0.376 32.064 31.700 -0.019 0.000 0.787 930 K N -0.583 119.711 120.400 -0.177 0.000 2.160 930 K HA -0.144 4.177 4.320 0.000 0.000 0.206 930 K C 0.580 176.903 176.600 -0.462 0.000 1.047 930 K CA 1.312 57.364 56.287 -0.392 0.000 0.930 930 K CB -0.299 31.811 32.500 -0.651 0.000 0.720 930 K HN 0.099 nan 8.250 nan 0.000 0.450 931 F N 0.094 120.085 119.950 0.069 0.000 2.805 931 F HA 0.179 4.706 4.527 0.000 0.000 0.317 931 F C 1.403 177.213 175.800 0.016 0.000 1.146 931 F CA -0.403 57.634 58.000 0.062 0.000 1.265 931 F CB 0.517 39.607 39.000 0.150 0.000 0.992 931 F HN -0.025 nan 8.300 nan 0.000 0.511 932 S N -0.895 114.882 115.700 0.128 0.000 2.442 932 S HA -0.103 4.367 4.470 0.000 0.000 0.236 932 S C 2.139 176.769 174.600 0.049 0.000 1.007 932 S CA 1.176 59.421 58.200 0.075 0.000 0.965 932 S CB -0.598 62.626 63.200 0.040 0.000 0.773 932 S HN 0.410 nan 8.310 nan 0.000 0.504 933 G N 0.627 109.461 108.800 0.057 0.000 2.985 933 G HA2 0.355 4.316 3.960 0.000 0.000 0.209 933 G HA3 0.355 4.316 3.960 0.000 0.000 0.209 933 G C 0.194 175.084 174.900 -0.016 0.000 1.165 933 G CA -0.191 44.925 45.100 0.026 0.000 0.776 933 G HN 0.414 nan 8.290 nan 0.000 0.541 934 V N 0.475 120.365 119.914 -0.039 0.000 2.546 934 V HA 0.464 4.584 4.120 0.000 0.000 0.284 934 V C -0.301 175.667 176.094 -0.209 0.000 1.050 934 V CA -0.566 61.601 62.300 -0.223 0.000 0.981 934 V CB 1.595 33.123 31.823 -0.493 0.000 0.990 934 V HN 0.304 nan 8.190 nan 0.000 0.474 935 E N 3.549 123.597 120.200 -0.252 0.000 2.256 935 E HA 0.371 4.721 4.350 0.000 0.000 0.268 935 E C -0.754 175.701 176.600 -0.241 0.000 0.877 935 E CA -0.679 55.601 56.400 -0.200 0.000 0.757 935 E CB 1.569 31.169 29.700 -0.167 0.000 1.183 935 E HN 0.569 nan 8.360 nan 0.000 0.418 936 K N 6.137 126.413 120.400 -0.207 0.000 2.262 936 K HA 0.189 4.509 4.320 0.000 0.000 0.282 936 K C 0.470 176.926 176.600 -0.239 0.000 1.066 936 K CA -0.534 55.595 56.287 -0.264 0.000 0.901 936 K CB 0.456 32.821 32.500 -0.225 0.000 1.089 936 K HN 0.564 nan 8.250 nan 0.000 0.476 937 I N 3.537 123.951 120.570 -0.261 0.000 2.206 937 I HA -0.132 4.038 4.170 0.000 0.000 0.239 937 I C 0.831 176.850 176.117 -0.163 0.000 1.078 937 I CA 1.426 62.635 61.300 -0.151 0.000 1.367 937 I CB -1.076 36.814 38.000 -0.182 0.000 1.078 937 I HN 0.770 nan 8.210 nan 0.000 0.413 938 K N -0.336 119.907 120.400 -0.262 0.000 2.886 938 K HA 0.307 4.627 4.320 0.000 0.000 0.291 938 K C -0.935 175.486 176.600 -0.298 0.000 1.057 938 K CA -0.762 55.389 56.287 -0.227 0.000 0.797 938 K CB 1.122 33.542 32.500 -0.133 0.000 1.490 938 K HN 0.022 nan 8.250 nan 0.000 0.365 939 T N -0.977 113.463 114.554 -0.189 0.000 2.863 939 T HA 0.691 5.041 4.350 0.000 0.000 0.285 939 T C -0.351 174.313 174.700 -0.060 0.000 1.009 939 T CA -0.851 61.177 62.100 -0.121 0.000 0.989 939 T CB 0.710 69.546 68.868 -0.054 0.000 1.004 939 T HN 0.489 nan 8.240 nan 0.000 0.455 940 I N 2.932 123.491 120.570 -0.018 0.000 2.464 940 I HA 0.565 4.736 4.170 0.000 0.000 0.277 940 I C 1.246 177.349 176.117 -0.024 0.000 1.040 940 I CA -0.305 60.989 61.300 -0.010 0.000 1.153 940 I CB 0.519 38.535 38.000 0.027 0.000 1.274 940 I HN 1.183 nan 8.210 nan 0.000 0.469 941 G N 4.923 113.692 108.800 -0.051 0.000 2.595 941 G HA2 -0.357 3.603 3.960 0.000 0.000 0.297 941 G HA3 -0.357 3.603 3.960 0.000 0.000 0.297 941 G C 0.781 175.599 174.900 -0.136 0.000 1.181 941 G CA 0.562 45.611 45.100 -0.085 0.000 0.963 941 G HN 0.656 nan 8.290 nan 0.000 0.541 942 S N -0.360 115.242 115.700 -0.164 0.000 2.540 942 S HA 0.433 4.903 4.470 0.000 0.000 0.218 942 S C 0.799 175.350 174.600 -0.082 0.000 0.977 942 S CA 1.194 59.239 58.200 -0.258 0.000 0.918 942 S CB 0.524 63.436 63.200 -0.480 0.000 0.806 942 S HN 0.917 nan 8.310 nan 0.000 0.496 943 T N 2.702 117.257 114.554 0.001 0.000 2.884 943 T HA 0.326 4.676 4.350 0.000 0.000 0.298 943 T C -1.072 173.717 174.700 0.148 0.000 0.998 943 T CA 0.051 62.210 62.100 0.098 0.000 1.124 943 T CB 0.344 69.285 68.868 0.122 0.000 0.931 943 T HN 0.337 nan 8.240 nan 0.000 0.531 944 Y N 3.115 123.439 120.300 0.040 0.000 2.341 944 Y HA 0.571 5.121 4.550 0.000 0.000 0.337 944 Y C -0.148 175.699 175.900 -0.089 0.000 1.014 944 Y CA -1.040 57.069 58.100 0.015 0.000 1.111 944 Y CB 1.285 39.792 38.460 0.079 0.000 1.194 944 Y HN 0.520 nan 8.280 nan 0.000 0.462 945 M N 5.783 125.160 119.600 -0.371 0.000 2.190 945 M HA 0.764 5.244 4.480 0.000 0.000 0.312 945 M C -1.638 174.369 176.300 -0.489 0.000 0.990 945 M CA -0.373 54.615 55.300 -0.519 0.000 0.927 945 M CB 0.961 33.215 32.600 -0.578 0.000 1.571 945 M HN 0.799 nan 8.290 nan 0.000 0.427 946 A N 3.683 126.270 122.820 -0.388 0.000 2.524 946 A HA 1.074 5.394 4.320 0.000 0.000 0.286 946 A C -1.705 175.674 177.584 -0.341 0.000 1.203 946 A CA -0.408 51.419 52.037 -0.349 0.000 0.736 946 A CB 1.842 20.637 19.000 -0.341 0.000 1.322 946 A HN 1.126 nan 8.150 nan 0.000 0.424 947 A N -0.236 122.391 122.820 -0.322 0.000 2.583 947 A HA 0.690 5.010 4.320 0.000 0.000 0.298 947 A C -0.474 176.997 177.584 -0.189 0.000 1.055 947 A CA 0.219 52.112 52.037 -0.239 0.000 0.714 947 A CB 0.523 19.402 19.000 -0.202 0.000 1.277 947 A HN 2.012 nan 8.150 nan 0.000 0.406 948 T N -0.672 113.819 114.554 -0.105 0.000 2.895 948 T HA 0.721 5.071 4.350 0.000 0.000 0.283 948 T C 0.981 175.772 174.700 0.152 0.000 1.014 948 T CA 0.216 62.325 62.100 0.015 0.000 1.037 948 T CB 1.576 70.496 68.868 0.087 0.000 1.006 948 T HN 2.603 nan 8.240 nan 0.000 0.468 949 G N 1.194 110.043 108.800 0.082 0.000 2.201 949 G HA2 -0.203 3.757 3.960 0.000 0.000 0.212 949 G HA3 -0.203 3.757 3.960 0.000 0.000 0.212 949 G C 0.610 175.457 174.900 -0.087 0.000 0.994 949 G CA -0.020 45.078 45.100 -0.004 0.000 0.644 949 G HN 0.734 nan 8.290 nan 0.000 0.508 950 L N 1.969 123.067 121.223 -0.208 0.000 2.599 950 L HA 0.194 4.534 4.340 0.000 0.000 0.230 950 L C 1.178 177.978 176.870 -0.116 0.000 1.141 950 L CA 0.419 54.959 54.840 -0.501 0.000 0.877 950 L CB -0.054 41.703 42.059 -0.504 0.000 1.009 950 L HN 0.217 nan 8.230 nan 0.000 0.447 951 S N 1.905 117.598 115.700 -0.010 0.000 2.811 951 S HA 0.124 4.594 4.470 0.000 0.000 0.325 951 S C 0.742 175.436 174.600 0.158 0.000 1.224 951 S CA -0.169 58.062 58.200 0.052 0.000 1.125 951 S CB 0.401 63.613 63.200 0.019 0.000 0.867 951 S HN 0.325 nan 8.310 nan 0.000 0.512 952 A N 4.686 127.615 122.820 0.182 0.000 2.910 952 A HA 0.530 4.850 4.320 0.000 0.000 0.316 952 A C 0.094 177.728 177.584 0.083 0.000 1.493 952 A CA -0.398 51.755 52.037 0.193 0.000 1.150 952 A CB -0.456 18.696 19.000 0.254 0.000 1.159 952 A HN 0.920 nan 8.150 nan 0.000 0.526 953 I N 2.312 122.915 120.570 0.055 0.000 2.867 953 I HA 0.296 4.466 4.170 0.000 0.000 0.282 953 I C -2.436 173.687 176.117 0.011 0.000 1.437 953 I CA -2.058 59.258 61.300 0.026 0.000 0.918 953 I CB 1.271 39.284 38.000 0.022 0.000 1.612 953 I HN 0.268 nan 8.210 nan 0.000 0.592 954 P HA -0.168 nan 4.420 nan 0.000 0.061 954 P C -0.167 177.126 177.300 -0.011 0.000 0.594 954 P CA 0.903 63.990 63.100 -0.022 0.000 1.066 954 P CB -0.201 31.483 31.700 -0.027 0.000 1.777 955 S N -0.668 115.029 115.700 -0.005 0.000 2.664 955 S HA 0.404 4.874 4.470 0.000 0.000 0.245 955 S C 0.641 175.241 174.600 -0.000 0.000 1.019 955 S CA 0.283 58.482 58.200 -0.001 0.000 0.996 955 S CB 0.638 63.839 63.200 0.002 0.000 0.878 955 S HN 0.591 nan 8.310 nan 0.000 0.493 966 Y N 0.812 121.181 120.300 0.116 0.000 2.681 966 Y HA 0.607 5.157 4.550 0.000 0.000 0.267 966 Y C 2.406 178.356 175.900 0.084 0.000 1.166 966 Y CA 0.153 58.319 58.100 0.109 0.000 1.209 966 Y CB -0.196 38.267 38.460 0.006 0.000 1.161 966 Y HN 0.762 nan 8.280 nan 0.000 0.534 967 M N -0.668 119.107 119.600 0.292 0.000 2.132 967 M HA -0.143 4.337 4.480 0.000 0.000 0.263 967 M C 2.123 178.529 176.300 0.177 0.000 1.065 967 M CA 2.601 58.017 55.300 0.194 0.000 1.122 967 M CB -2.139 30.554 32.600 0.155 0.000 1.365 967 M HN 0.656 nan 8.290 nan 0.000 0.411 968 H N -1.416 117.689 119.070 0.059 0.000 2.543 968 H HA 0.090 4.646 4.556 0.000 0.000 0.286 968 H C 1.629 176.945 175.328 -0.020 0.000 1.037 968 H CA 1.685 57.747 56.048 0.025 0.000 1.250 968 H CB -0.534 29.241 29.762 0.022 0.000 1.373 968 H HN 0.616 nan 8.280 nan 0.000 0.580 969 I N 0.657 120.960 120.570 -0.446 0.000 2.716 969 I HA 0.015 4.185 4.170 0.000 0.000 0.259 969 I C 2.593 178.532 176.117 -0.297 0.000 1.172 969 I CA 0.763 61.781 61.300 -0.470 0.000 1.478 969 I CB -0.047 37.633 38.000 -0.534 0.000 1.104 969 I HN 0.544 nan 8.210 nan 0.000 0.439 970 G N 0.154 108.867 108.800 -0.146 0.000 2.464 970 G HA2 -0.125 3.835 3.960 0.000 0.000 0.217 970 G HA3 -0.125 3.835 3.960 0.000 0.000 0.217 970 G C 1.603 176.509 174.900 0.010 0.000 1.138 970 G CA 0.720 45.773 45.100 -0.077 0.000 0.793 970 G HN 0.213 nan 8.290 nan 0.000 0.539 971 T N 1.052 115.631 114.554 0.042 0.000 2.821 971 T HA -0.082 4.268 4.350 0.000 0.000 0.267 971 T C 2.300 177.071 174.700 0.118 0.000 1.046 971 T CA 1.133 63.315 62.100 0.136 0.000 1.139 971 T CB -0.133 68.825 68.868 0.149 0.000 0.871 971 T HN 0.138 nan 8.240 nan 0.000 0.454 972 M N 1.046 120.622 119.600 -0.040 0.000 2.229 972 M HA 0.031 4.511 4.480 0.000 0.000 0.264 972 M C 1.980 178.211 176.300 -0.115 0.000 1.063 972 M CA 0.911 56.160 55.300 -0.084 0.000 1.114 972 M CB -0.478 32.023 32.600 -0.164 0.000 1.387 972 M HN 0.057 nan 8.290 nan 0.000 0.420 973 V N -0.389 119.380 119.914 -0.242 0.000 2.591 973 V HA -0.148 3.972 4.120 0.000 0.000 0.249 973 V C 2.222 178.021 176.094 -0.492 0.000 1.053 973 V CA 1.267 63.287 62.300 -0.467 0.000 1.068 973 V CB -0.708 30.691 31.823 -0.707 0.000 0.689 973 V HN 0.352 nan 8.190 nan 0.000 0.462 974 E N -0.319 119.838 120.200 -0.072 0.000 2.152 974 E HA -0.166 4.184 4.350 0.000 0.000 0.192 974 E C 1.960 178.721 176.600 0.268 0.000 0.983 974 E CA 1.083 57.604 56.400 0.202 0.000 0.818 974 E CB -0.279 29.647 29.700 0.376 0.000 0.758 974 E HN 0.644 nan 8.360 nan 0.000 0.467 975 F N 1.449 121.368 119.950 -0.051 0.000 2.206 975 F HA -0.042 4.485 4.527 0.000 0.000 0.298 975 F C 2.174 177.720 175.800 -0.423 0.000 1.090 975 F CA 1.253 58.913 58.000 -0.567 0.000 1.323 975 F CB -0.065 38.532 39.000 -0.671 0.000 1.028 975 F HN -0.032 nan 8.300 nan 0.000 0.492 976 A N -0.680 121.974 122.820 -0.277 0.000 1.968 976 A HA -0.135 4.185 4.320 0.000 0.000 0.217 976 A C 1.917 179.375 177.584 -0.210 0.000 1.169 976 A CA 1.200 53.045 52.037 -0.320 0.000 0.638 976 A CB -1.250 17.622 19.000 -0.213 0.000 0.812 976 A HN 0.482 nan 8.150 nan 0.000 0.446 977 Y N -0.067 120.146 120.300 -0.145 0.000 2.200 977 Y HA -0.068 4.482 4.550 0.000 0.000 0.290 977 Y C 2.928 178.728 175.900 -0.166 0.000 1.137 977 Y CA 0.272 58.314 58.100 -0.096 0.000 1.163 977 Y CB -1.169 37.296 38.460 0.009 0.000 0.988 977 Y HN 0.329 nan 8.280 nan 0.000 0.518 978 A N -0.128 122.659 122.820 -0.055 0.000 2.019 978 A HA -0.118 4.202 4.320 0.000 0.000 0.219 978 A C 2.314 179.645 177.584 -0.422 0.000 1.164 978 A CA 1.298 53.226 52.037 -0.181 0.000 0.644 978 A CB -1.019 17.874 19.000 -0.179 0.000 0.805 978 A HN 0.459 nan 8.150 nan 0.000 0.449 979 L N -0.731 120.074 121.223 -0.697 0.000 2.109 979 L HA -0.111 4.229 4.340 0.000 0.000 0.207 979 L C 2.452 179.044 176.870 -0.464 0.000 1.086 979 L CA 0.783 55.020 54.840 -1.005 0.000 0.760 979 L CB -0.630 40.586 42.059 -1.405 0.000 0.910 979 L HN 0.232 nan 8.230 nan 0.000 0.437 980 V N 0.497 120.258 119.914 -0.254 0.000 2.295 980 V HA -0.199 3.921 4.120 0.000 0.000 0.246 980 V C 2.675 178.744 176.094 -0.042 0.000 1.049 980 V CA 2.066 64.314 62.300 -0.086 0.000 1.024 980 V CB -1.378 30.427 31.823 -0.030 0.000 0.648 980 V HN 0.552 nan 8.190 nan 0.000 0.447 981 G N -0.626 108.142 108.800 -0.055 0.000 2.432 981 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 981 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 981 G C 1.654 176.542 174.900 -0.020 0.000 1.135 981 G CA 1.063 46.142 45.100 -0.034 0.000 0.767 981 G HN 0.447 nan 8.290 nan 0.000 0.550 982 K N -0.343 120.060 120.400 0.004 0.000 2.167 982 K HA 0.293 4.613 4.320 0.000 0.000 0.203 982 K C 2.292 178.947 176.600 0.092 0.000 1.052 982 K CA 0.128 56.456 56.287 0.068 0.000 0.956 982 K CB -0.296 32.305 32.500 0.169 0.000 0.735 982 K HN 0.259 nan 8.250 nan 0.000 0.451 983 L N 0.628 121.952 121.223 0.168 0.000 2.093 983 L HA -0.213 4.127 4.340 0.000 0.000 0.208 983 L C 1.058 177.948 176.870 0.033 0.000 1.085 983 L CA 1.519 56.435 54.840 0.128 0.000 0.755 983 L CB -0.232 41.940 42.059 0.188 0.000 0.904 983 L HN 0.276 nan 8.230 nan 0.000 0.435 984 D N 0.173 120.571 120.400 -0.002 0.000 2.097 984 D HA -0.148 4.492 4.640 0.000 0.000 0.197 984 D C 2.175 178.391 176.300 -0.140 0.000 0.984 984 D CA 1.444 55.413 54.000 -0.052 0.000 0.826 984 D CB -0.088 40.683 40.800 -0.048 0.000 0.973 984 D HN 0.340 nan 8.370 nan 0.000 0.460 985 A N 0.447 123.165 122.820 -0.168 0.000 2.076 985 A HA -0.139 4.181 4.320 0.000 0.000 0.220 985 A C 2.274 179.526 177.584 -0.552 0.000 1.160 985 A CA 0.878 52.703 52.037 -0.354 0.000 0.653 985 A CB -0.608 18.261 19.000 -0.219 0.000 0.801 985 A HN 0.238 nan 8.150 nan 0.000 0.455 986 I N -1.046 119.367 120.570 -0.261 0.000 2.585 986 I HA -0.150 4.020 4.170 0.000 0.000 0.254 986 I C 2.053 178.085 176.117 -0.142 0.000 1.129 986 I CA 0.798 61.995 61.300 -0.172 0.000 1.455 986 I CB -0.420 37.537 38.000 -0.072 0.000 1.111 986 I HN 0.432 nan 8.210 nan 0.000 0.433 987 N N 1.461 120.094 118.700 -0.112 0.000 2.223 987 N HA -0.211 4.529 4.740 0.000 0.000 0.185 987 N C 1.633 177.032 175.510 -0.185 0.000 1.016 987 N CA 1.054 54.041 53.050 -0.104 0.000 0.863 987 N CB 0.030 38.478 38.487 -0.065 0.000 0.983 987 N HN 0.424 nan 8.380 nan 0.000 0.429 988 K N -0.151 120.102 120.400 -0.246 0.000 2.459 988 K HA -0.007 4.313 4.320 0.000 0.000 0.193 988 K C 0.785 177.193 176.600 -0.321 0.000 1.030 988 K CA 1.025 57.164 56.287 -0.246 0.000 1.026 988 K CB 0.016 32.416 32.500 -0.167 0.000 0.809 988 K HN 0.425 nan 8.250 nan 0.000 0.504 989 H N -0.039 118.799 119.070 -0.386 0.000 2.604 989 H HA 0.093 4.650 4.556 0.000 0.000 0.273 989 H C 1.335 176.336 175.328 -0.545 0.000 0.971 989 H CA 0.552 56.342 56.048 -0.431 0.000 1.249 989 H CB 0.847 30.487 29.762 -0.202 0.000 1.449 989 H HN 0.369 nan 8.280 nan 0.000 0.512 990 S N 0.028 115.563 115.700 -0.275 0.000 2.557 990 S HA 0.025 4.495 4.470 0.000 0.000 0.223 990 S C -0.102 174.453 174.600 -0.076 0.000 0.969 990 S CA -0.568 57.556 58.200 -0.126 0.000 0.927 990 S CB -0.485 62.726 63.200 0.018 0.000 0.806 990 S HN 0.299 nan 8.310 nan 0.000 0.489 991 F N 1.165 121.132 119.950 0.028 0.000 2.969 991 F HA -0.184 4.343 4.527 0.000 0.000 0.273 991 F C 0.102 175.866 175.800 -0.059 0.000 0.986 991 F CA 0.270 58.266 58.000 -0.008 0.000 0.926 991 F CB -2.656 36.348 39.000 0.006 0.000 0.887 991 F HN 0.366 nan 8.300 nan 0.000 0.816 992 N N -0.445 118.216 118.700 -0.065 0.000 2.380 992 N HA 0.572 5.312 4.740 0.000 0.000 0.290 992 N C -0.788 174.552 175.510 -0.284 0.000 1.236 992 N CA -0.994 51.890 53.050 -0.276 0.000 0.780 992 N CB 1.357 39.508 38.487 -0.561 0.000 1.438 992 N HN 0.162 nan 8.380 nan 0.000 0.491 993 D N 0.357 120.511 120.400 -0.410 0.000 2.886 993 D HA 0.266 4.906 4.640 0.000 0.000 0.355 993 D C -1.165 175.012 176.300 -0.205 0.000 1.274 993 D CA -0.317 53.547 54.000 -0.227 0.000 0.836 993 D CB -0.120 40.603 40.800 -0.129 0.000 1.109 993 D HN 0.213 nan 8.370 nan 0.000 0.488 994 F N 1.150 121.077 119.950 -0.040 0.000 2.459 994 F HA 0.399 4.926 4.527 0.000 0.000 0.346 994 F C 1.049 176.852 175.800 0.004 0.000 1.128 994 F CA -0.096 57.893 58.000 -0.019 0.000 1.268 994 F CB 0.842 39.828 39.000 -0.024 0.000 1.161 994 F HN -0.186 nan 8.300 nan 0.000 0.583 995 K N 2.673 123.228 120.400 0.258 0.000 2.427 995 K HA 0.484 4.804 4.320 0.000 0.000 0.252 995 K C -1.173 175.498 176.600 0.119 0.000 0.931 995 K CA -0.740 55.630 56.287 0.138 0.000 0.793 995 K CB 2.277 34.829 32.500 0.088 0.000 1.211 995 K HN 0.461 nan 8.250 nan 0.000 0.426 996 L N 2.745 124.014 121.223 0.077 0.000 2.350 996 L HA 0.391 4.731 4.340 0.000 0.000 0.275 996 L C 0.120 177.014 176.870 0.041 0.000 1.099 996 L CA -0.392 54.480 54.840 0.053 0.000 0.808 996 L CB 0.936 42.999 42.059 0.005 0.000 1.149 996 L HN 0.496 nan 8.230 nan 0.000 0.442 997 R N 3.936 124.467 120.500 0.051 0.000 2.415 997 R HA 0.377 4.717 4.340 0.000 0.000 0.292 997 R C -1.649 174.692 176.300 0.068 0.000 1.295 997 R CA -0.438 55.696 56.100 0.056 0.000 1.137 997 R CB 1.087 31.427 30.300 0.066 0.000 1.135 997 R HN 0.391 nan 8.270 nan 0.000 0.560 998 V N 2.355 122.305 119.914 0.059 0.000 2.607 998 V HA 0.570 4.690 4.120 0.000 0.000 0.289 998 V C 0.732 176.883 176.094 0.094 0.000 1.053 998 V CA -0.468 61.870 62.300 0.064 0.000 0.996 998 V CB 1.701 33.534 31.823 0.016 0.000 0.995 998 V HN 0.799 nan 8.190 nan 0.000 0.476 999 G N 4.747 113.616 108.800 0.114 0.000 2.730 999 G HA2 0.705 4.666 3.960 0.000 0.000 0.291 999 G HA3 0.705 4.666 3.960 0.000 0.000 0.291 999 G C -1.024 173.941 174.900 0.108 0.000 1.456 999 G CA -0.376 44.795 45.100 0.118 0.000 0.996 999 G HN 0.546 nan 8.290 nan 0.000 0.528 1000 I N 1.776 122.377 120.570 0.051 0.000 2.603 1000 I HA 0.517 4.687 4.170 0.000 0.000 0.300 1000 I C -0.376 175.751 176.117 0.018 0.000 1.017 1000 I CA -0.959 60.348 61.300 0.012 0.000 1.098 1000 I CB 2.588 40.551 38.000 -0.061 0.000 1.279 1000 I HN 0.502 nan 8.210 nan 0.000 0.437 1001 N N 3.342 122.055 118.700 0.021 0.000 2.636 1001 N HA 0.287 5.028 4.740 0.000 0.000 0.261 1001 N C -1.732 173.802 175.510 0.041 0.000 1.195 1001 N CA -0.566 52.506 53.050 0.037 0.000 0.902 1001 N CB 1.883 40.380 38.487 0.018 0.000 1.627 1001 N HN 0.709 nan 8.380 nan 0.000 0.491 1002 H N 0.989 119.996 119.070 -0.106 0.000 2.731 1002 H HA 0.900 5.456 4.556 0.000 0.000 0.368 1002 H C -0.201 175.088 175.328 -0.065 0.000 1.168 1002 H CA -0.180 55.799 56.048 -0.116 0.000 1.181 1002 H CB 1.908 31.542 29.762 -0.214 0.000 1.743 1002 H HN 0.858 nan 8.280 nan 0.000 0.547 1003 G N 0.556 109.261 108.800 -0.158 0.000 2.356 1003 G HA2 0.188 4.148 3.960 0.000 0.000 0.288 1003 G HA3 0.188 4.148 3.960 0.000 0.000 0.288 1003 G C -3.452 171.443 174.900 -0.007 0.000 1.302 1003 G CA -1.122 43.878 45.100 -0.166 0.000 0.887 1003 G HN 0.538 nan 8.290 nan 0.000 0.521 1004 P HA 0.558 nan 4.420 nan 0.000 0.271 1004 P C -0.538 176.805 177.300 0.071 0.000 1.216 1004 P CA -0.262 62.872 63.100 0.057 0.000 0.776 1004 P CB 1.635 33.357 31.700 0.037 0.000 0.881 1005 V N 3.752 123.740 119.914 0.124 0.000 3.147 1005 V HA 0.426 4.546 4.120 0.000 0.000 0.306 1005 V C -0.580 175.636 176.094 0.203 0.000 1.209 1005 V CA -0.636 61.747 62.300 0.138 0.000 1.023 1005 V CB 2.463 34.349 31.823 0.106 0.000 1.059 1005 V HN 0.324 nan 8.190 nan 0.000 0.435 1006 I N 2.856 123.550 120.570 0.207 0.000 2.420 1006 I HA 0.637 4.807 4.170 0.000 0.000 0.282 1006 I C 0.309 176.592 176.117 0.277 0.000 1.019 1006 I CA -0.472 60.972 61.300 0.240 0.000 1.130 1006 I CB 1.659 39.771 38.000 0.186 0.000 1.262 1006 I HN 0.688 nan 8.210 nan 0.000 0.454 1007 A N 4.755 127.735 122.820 0.267 0.000 2.340 1007 A HA 0.906 5.226 4.320 0.000 0.000 0.268 1007 A C 0.292 177.944 177.584 0.113 0.000 1.100 1007 A CA -0.116 51.951 52.037 0.050 0.000 0.803 1007 A CB 0.831 19.932 19.000 0.169 0.000 1.043 1007 A HN 0.880 nan 8.150 nan 0.000 0.488 1008 G N -0.823 107.978 108.800 0.002 0.000 2.519 1008 G HA2 0.515 4.475 3.960 0.000 0.000 0.292 1008 G HA3 0.515 4.475 3.960 0.000 0.000 0.292 1008 G C -1.674 173.411 174.900 0.308 0.000 1.507 1008 G CA -0.442 44.803 45.100 0.242 0.000 0.806 1008 G HN 1.019 nan 8.290 nan 0.000 0.523 1009 V N 0.905 121.040 119.914 0.367 0.000 2.398 1009 V HA 0.623 4.743 4.120 0.000 0.000 0.286 1009 V C -0.383 175.856 176.094 0.242 0.000 1.026 1009 V CA -0.569 61.924 62.300 0.322 0.000 0.868 1009 V CB 1.179 33.181 31.823 0.298 0.000 0.982 1009 V HN 0.589 nan 8.190 nan 0.000 0.443 1010 I N 3.305 124.023 120.570 0.247 0.000 2.530 1010 I HA 0.888 5.058 4.170 0.000 0.000 0.297 1010 I C 0.443 176.635 176.117 0.124 0.000 1.011 1010 I CA 0.138 61.531 61.300 0.155 0.000 1.107 1010 I CB 1.712 39.816 38.000 0.173 0.000 1.285 1010 I HN 0.899 nan 8.210 nan 0.000 0.436 1011 G N 3.422 112.266 108.800 0.073 0.000 2.895 1011 G HA2 0.239 4.199 3.960 0.000 0.000 0.686 1011 G HA3 0.239 4.199 3.960 0.000 0.000 0.686 1011 G C 0.265 175.197 174.900 0.052 0.000 1.108 1011 G CA -0.223 44.913 45.100 0.060 0.000 0.761 1011 G HN 1.009 nan 8.290 nan 0.000 0.611 1012 A N 2.060 124.902 122.820 0.037 0.000 1.840 1012 A HA 0.240 4.560 4.320 0.000 0.000 0.214 1012 A C 1.529 179.131 177.584 0.030 0.000 1.198 1012 A CA 1.790 53.845 52.037 0.030 0.000 0.608 1012 A CB -0.263 18.750 19.000 0.021 0.000 0.839 1012 A HN 0.839 nan 8.150 nan 0.000 0.443 1013 Q N -0.273 119.544 119.800 0.028 0.000 2.327 1013 Q HA 0.306 4.646 4.340 0.000 0.000 0.254 1013 Q C -0.573 175.447 176.000 0.033 0.000 0.952 1013 Q CA -0.048 55.770 55.803 0.026 0.000 0.884 1013 Q CB 0.680 29.431 28.738 0.022 0.000 1.224 1013 Q HN 0.423 nan 8.270 nan 0.000 0.422 1014 K N 0.669 121.086 120.400 0.029 0.000 3.540 1014 K HA -0.195 4.125 4.320 0.000 0.000 0.274 1014 K C -2.409 174.221 176.600 0.049 0.000 0.890 1014 K CA 0.108 56.415 56.287 0.033 0.000 0.701 1014 K CB -1.365 31.153 32.500 0.030 0.000 1.523 1014 K HN 0.426 nan 8.250 nan 0.000 0.450 1015 P HA -0.097 nan 4.420 nan 0.000 0.265 1015 P C -0.773 176.585 177.300 0.096 0.000 1.187 1015 P CA 0.250 63.398 63.100 0.079 0.000 0.766 1015 P CB 0.601 32.343 31.700 0.071 0.000 0.820 1016 Q N 1.738 121.619 119.800 0.135 0.000 2.305 1016 Q HA 0.412 4.752 4.340 0.000 0.000 0.271 1016 Q C -1.439 174.690 176.000 0.214 0.000 1.046 1016 Q CA -1.080 54.811 55.803 0.146 0.000 0.798 1016 Q CB 1.125 29.923 28.738 0.099 0.000 1.286 1016 Q HN 0.350 nan 8.270 nan 0.000 0.435 1017 Y N 2.045 122.389 120.300 0.073 0.000 2.326 1017 Y HA 0.407 4.958 4.550 0.000 0.000 0.333 1017 Y C -0.656 175.236 175.900 -0.013 0.000 1.240 1017 Y CA 0.939 59.094 58.100 0.093 0.000 1.365 1017 Y CB 1.132 39.628 38.460 0.060 0.000 1.289 1017 Y HN 0.907 nan 8.280 nan 0.000 0.548 1018 D N 2.025 122.001 120.400 -0.707 0.000 3.057 1018 D HA 0.440 5.080 4.640 0.000 0.000 0.328 1018 D C -1.857 173.927 176.300 -0.860 0.000 1.317 1018 D CA -0.259 53.275 54.000 -0.777 0.000 0.973 1018 D CB 1.524 41.611 40.800 -1.188 0.000 1.424 1018 D HN 0.347 nan 8.370 nan 0.000 0.569 1019 I N 1.350 121.506 120.570 -0.691 0.000 2.531 1019 I HA 0.297 4.467 4.170 0.000 0.000 0.283 1019 I C -1.088 174.814 176.117 -0.357 0.000 1.083 1019 I CA -0.503 60.585 61.300 -0.353 0.000 1.071 1019 I CB 0.645 38.510 38.000 -0.225 0.000 1.210 1019 I HN 0.357 nan 8.210 nan 0.000 0.450 1020 W N 4.729 125.997 121.300 -0.053 0.000 2.576 1020 W HA 0.814 5.474 4.660 0.000 0.000 0.360 1020 W C 0.785 177.300 176.519 -0.007 0.000 1.109 1020 W CA -0.142 57.188 57.345 -0.024 0.000 1.237 1020 W CB 1.718 31.155 29.460 -0.037 0.000 1.369 1020 W HN 0.768 nan 8.180 nan 0.000 0.609 1021 G N 0.600 109.553 108.800 0.255 0.000 2.359 1021 G HA2 -0.171 3.790 3.960 0.000 0.000 0.303 1021 G HA3 -0.171 3.790 3.960 0.000 0.000 0.303 1021 G C -0.410 174.540 174.900 0.084 0.000 1.293 1021 G CA -0.629 44.553 45.100 0.137 0.000 0.964 1021 G HN 0.441 nan 8.290 nan 0.000 0.531 1022 N N -0.933 117.794 118.700 0.046 0.000 2.402 1022 N HA 0.060 4.800 4.740 0.000 0.000 0.174 1022 N C 2.518 178.031 175.510 0.005 0.000 1.027 1022 N CA 1.779 54.840 53.050 0.018 0.000 0.891 1022 N CB 0.161 38.649 38.487 0.002 0.000 1.016 1022 N HN 0.767 nan 8.380 nan 0.000 0.439 1023 T N -1.650 112.907 114.554 0.004 0.000 2.915 1023 T HA -0.028 4.322 4.350 0.000 0.000 0.269 1023 T C 1.815 176.533 174.700 0.029 0.000 1.071 1023 T CA 0.885 62.977 62.100 -0.014 0.000 1.132 1023 T CB -0.480 68.363 68.868 -0.042 0.000 0.878 1023 T HN -0.113 nan 8.240 nan 0.000 0.479 1024 V N 2.368 122.318 119.914 0.059 0.000 2.302 1024 V HA -0.044 4.076 4.120 0.000 0.000 0.243 1024 V C 2.711 178.850 176.094 0.074 0.000 1.036 1024 V CA 2.059 64.436 62.300 0.128 0.000 1.020 1024 V CB -1.019 30.872 31.823 0.114 0.000 0.657 1024 V HN 0.635 nan 8.190 nan 0.000 0.453 1025 N N -0.104 118.600 118.700 0.006 0.000 2.348 1025 N HA -0.149 4.591 4.740 0.000 0.000 0.185 1025 N C 1.439 176.901 175.510 -0.081 0.000 1.019 1025 N CA 1.297 54.307 53.050 -0.067 0.000 0.880 1025 N CB 0.004 38.472 38.487 -0.033 0.000 0.965 1025 N HN 0.271 nan 8.380 nan 0.000 0.437 1026 V N 0.007 119.901 119.914 -0.033 0.000 2.535 1026 V HA 0.050 4.171 4.120 0.000 0.000 0.246 1026 V C 2.327 178.415 176.094 -0.010 0.000 1.045 1026 V CA 1.372 63.653 62.300 -0.032 0.000 1.058 1026 V CB -0.781 31.026 31.823 -0.027 0.000 0.689 1026 V HN 0.463 nan 8.190 nan 0.000 0.461 1027 A N -0.181 122.671 122.820 0.053 0.000 1.883 1027 A HA -0.274 4.046 4.320 0.000 0.000 0.217 1027 A C 2.578 180.243 177.584 0.135 0.000 1.186 1027 A CA 2.471 54.606 52.037 0.163 0.000 0.624 1027 A CB -0.914 18.273 19.000 0.312 0.000 0.822 1027 A HN 0.505 nan 8.150 nan 0.000 0.444 1028 S N -0.561 115.025 115.700 -0.189 0.000 2.359 1028 S HA -0.214 4.256 4.470 0.000 0.000 0.224 1028 S C 2.392 176.824 174.600 -0.280 0.000 1.035 1028 S CA 2.289 60.067 58.200 -0.704 0.000 1.018 1028 S CB -0.589 61.984 63.200 -1.046 0.000 0.876 1028 S HN 0.825 nan 8.310 nan 0.000 0.448 1029 R N 0.867 121.266 120.500 -0.169 0.000 2.127 1029 R HA 0.066 4.406 4.340 0.000 0.000 0.238 1029 R C 2.223 178.498 176.300 -0.042 0.000 1.134 1029 R CA 1.939 57.982 56.100 -0.095 0.000 0.975 1029 R CB -1.393 28.865 30.300 -0.069 0.000 0.865 1029 R HN 0.535 nan 8.270 nan 0.000 0.447 1030 M N 1.426 121.017 119.600 -0.015 0.000 2.159 1030 M HA -0.078 4.402 4.480 0.000 0.000 0.263 1030 M C 1.794 178.126 176.300 0.054 0.000 1.063 1030 M CA 1.727 57.041 55.300 0.024 0.000 1.110 1030 M CB -0.858 31.766 32.600 0.041 0.000 1.374 1030 M HN 0.539 nan 8.290 nan 0.000 0.411 1031 D N 0.259 120.689 120.400 0.050 0.000 2.084 1031 D HA -0.096 4.544 4.640 0.000 0.000 0.199 1031 D C 1.856 178.181 176.300 0.041 0.000 0.981 1031 D CA 2.219 56.263 54.000 0.073 0.000 0.841 1031 D CB -0.160 40.707 40.800 0.111 0.000 0.997 1031 D HN 0.364 nan 8.370 nan 0.000 0.454 1032 S N -1.048 114.646 115.700 -0.010 0.000 2.465 1032 S HA -0.153 4.317 4.470 0.000 0.000 0.241 1032 S C 1.756 176.364 174.600 0.014 0.000 1.000 1032 S CA 1.728 59.922 58.200 -0.009 0.000 0.964 1032 S CB -0.912 62.257 63.200 -0.051 0.000 0.763 1032 S HN 0.447 nan 8.310 nan 0.000 0.512 1033 T N -2.328 112.241 114.554 0.024 0.000 3.132 1033 T HA 0.538 4.888 4.350 0.000 0.000 0.274 1033 T C 0.834 175.585 174.700 0.084 0.000 1.011 1033 T CA -0.023 62.100 62.100 0.040 0.000 0.899 1033 T CB 0.227 69.106 68.868 0.019 0.000 1.089 1033 T HN 0.380 nan 8.240 nan 0.000 0.543 1034 G N 0.987 109.849 108.800 0.103 0.000 2.516 1034 G HA2 0.548 4.508 3.960 0.000 0.000 0.276 1034 G HA3 0.548 4.508 3.960 0.000 0.000 0.276 1034 G C -0.967 174.033 174.900 0.167 0.000 1.390 1034 G CA -0.472 44.734 45.100 0.176 0.000 1.050 1034 G HN 0.384 nan 8.290 nan 0.000 0.519 1035 V N 0.389 120.393 119.914 0.150 0.000 2.656 1035 V HA 0.271 4.391 4.120 0.000 0.000 0.307 1035 V C -0.055 176.019 176.094 -0.034 0.000 1.051 1035 V CA -0.984 61.329 62.300 0.022 0.000 0.893 1035 V CB 1.747 33.494 31.823 -0.126 0.000 0.999 1035 V HN 0.503 nan 8.190 nan 0.000 0.426 1036 L N 3.334 124.549 121.223 -0.015 0.000 2.573 1036 L HA 0.044 4.384 4.340 0.000 0.000 0.290 1036 L C 1.336 178.180 176.870 -0.043 0.000 1.247 1036 L CA 1.313 56.151 54.840 -0.004 0.000 0.876 1036 L CB -0.812 41.255 42.059 0.013 0.000 1.123 1036 L HN 1.007 nan 8.230 nan 0.000 0.505 1037 D N 0.689 121.079 120.400 -0.016 0.000 3.059 1037 D HA -0.221 4.419 4.640 0.000 0.000 0.213 1037 D C 0.090 176.359 176.300 -0.051 0.000 1.144 1037 D CA 1.513 55.498 54.000 -0.025 0.000 0.975 1037 D CB -0.145 40.636 40.800 -0.032 0.000 1.125 1037 D HN 0.617 nan 8.370 nan 0.000 0.412 1038 K N -0.405 119.946 120.400 -0.082 0.000 2.340 1038 K HA 0.656 4.976 4.320 0.000 0.000 0.244 1038 K C -0.140 176.472 176.600 0.019 0.000 0.973 1038 K CA -0.939 55.279 56.287 -0.116 0.000 0.828 1038 K CB 1.753 33.971 32.500 -0.470 0.000 1.226 1038 K HN -0.049 nan 8.250 nan 0.000 0.437 1039 I N 2.413 123.049 120.570 0.110 0.000 2.330 1039 I HA 0.155 4.325 4.170 0.000 0.000 0.286 1039 I C -0.141 176.148 176.117 0.287 0.000 1.025 1039 I CA -0.495 60.894 61.300 0.148 0.000 1.197 1039 I CB 1.472 39.523 38.000 0.085 0.000 1.358 1039 I HN 0.455 nan 8.210 nan 0.000 0.467 1040 Q N 5.253 125.223 119.800 0.283 0.000 2.259 1040 Q HA 0.567 4.907 4.340 0.000 0.000 0.249 1040 Q C -1.439 174.611 176.000 0.083 0.000 0.914 1040 Q CA -0.266 55.687 55.803 0.249 0.000 0.904 1040 Q CB 2.282 31.145 28.738 0.209 0.000 1.213 1040 Q HN 0.520 nan 8.270 nan 0.000 0.428 1041 V N 3.107 123.026 119.914 0.008 0.000 2.808 1041 V HA 0.376 4.496 4.120 0.000 0.000 0.308 1041 V C -0.496 175.575 176.094 -0.038 0.000 1.099 1041 V CA -0.403 61.889 62.300 -0.012 0.000 0.920 1041 V CB 2.410 34.221 31.823 -0.020 0.000 1.014 1041 V HN 1.051 nan 8.190 nan 0.000 0.425 1042 T N 1.661 116.203 114.554 -0.020 0.000 2.900 1042 T HA 0.152 4.502 4.350 0.000 0.000 0.307 1042 T C 1.082 175.772 174.700 -0.016 0.000 1.065 1042 T CA 0.719 62.804 62.100 -0.025 0.000 1.105 1042 T CB 0.978 69.836 68.868 -0.016 0.000 0.979 1042 T HN 0.876 nan 8.240 nan 0.000 0.544 1043 E N 1.024 121.211 120.200 -0.023 0.000 2.086 1043 E HA -0.306 4.044 4.350 0.000 0.000 0.205 1043 E C 1.927 178.535 176.600 0.013 0.000 1.027 1043 E CA 2.445 58.838 56.400 -0.012 0.000 0.830 1043 E CB -0.445 29.247 29.700 -0.013 0.000 0.751 1043 E HN 0.925 nan 8.360 nan 0.000 0.456 1044 E N -1.119 119.098 120.200 0.028 0.000 2.023 1044 E HA -0.206 4.144 4.350 0.000 0.000 0.196 1044 E C 1.871 178.540 176.600 0.114 0.000 1.003 1044 E CA 2.169 58.613 56.400 0.072 0.000 0.809 1044 E CB -0.299 29.439 29.700 0.064 0.000 0.755 1044 E HN 0.400 nan 8.360 nan 0.000 0.449 1045 T N 0.045 114.681 114.554 0.137 0.000 2.915 1045 T HA -0.123 4.227 4.350 0.000 0.000 0.269 1045 T C 1.979 176.641 174.700 -0.064 0.000 1.071 1045 T CA 1.072 63.187 62.100 0.025 0.000 1.132 1045 T CB -0.279 68.635 68.868 0.077 0.000 0.878 1045 T HN 0.090 nan 8.240 nan 0.000 0.479 1046 S N 0.833 116.523 115.700 -0.017 0.000 2.383 1046 S HA -0.030 4.440 4.470 0.000 0.000 0.229 1046 S C 1.933 176.539 174.600 0.011 0.000 1.030 1046 S CA 0.847 59.042 58.200 -0.008 0.000 1.002 1046 S CB -0.476 62.724 63.200 0.000 0.000 0.829 1046 S HN 0.448 nan 8.310 nan 0.000 0.467 1047 L N 0.350 121.583 121.223 0.017 0.000 2.005 1047 L HA -0.080 4.260 4.340 0.000 0.000 0.207 1047 L C 2.310 179.207 176.870 0.045 0.000 1.072 1047 L CA 1.098 55.961 54.840 0.039 0.000 0.744 1047 L CB -0.654 41.435 42.059 0.050 0.000 0.895 1047 L HN 0.283 nan 8.230 nan 0.000 0.433 1048 I N -0.132 120.436 120.570 -0.002 0.000 2.264 1048 I HA -0.293 3.877 4.170 0.000 0.000 0.248 1048 I C 2.398 178.534 176.117 0.032 0.000 1.111 1048 I CA 1.469 62.772 61.300 0.005 0.000 1.382 1048 I CB -0.372 37.451 38.000 -0.294 0.000 1.060 1048 I HN 0.143 nan 8.210 nan 0.000 0.418 1049 L N -0.614 120.603 121.223 -0.010 0.000 2.093 1049 L HA -0.229 4.111 4.340 0.000 0.000 0.208 1049 L C 2.550 179.564 176.870 0.241 0.000 1.085 1049 L CA 1.304 56.188 54.840 0.074 0.000 0.755 1049 L CB -0.566 41.461 42.059 -0.052 0.000 0.904 1049 L HN 0.313 nan 8.230 nan 0.000 0.435 1050 Q N -0.778 119.110 119.800 0.146 0.000 2.119 1050 Q HA -0.164 4.176 4.340 0.000 0.000 0.201 1050 Q C 2.112 178.179 176.000 0.111 0.000 0.972 1050 Q CA 1.845 57.724 55.803 0.127 0.000 0.847 1050 Q CB -0.210 28.580 28.738 0.086 0.000 0.903 1050 Q HN 0.458 nan 8.270 nan 0.000 0.433 1051 T N 1.293 115.914 114.554 0.112 0.000 2.881 1051 T HA -0.090 4.260 4.350 0.000 0.000 0.270 1051 T C 1.721 176.484 174.700 0.105 0.000 1.068 1051 T CA 0.890 63.050 62.100 0.100 0.000 1.131 1051 T CB -0.029 68.912 68.868 0.122 0.000 0.871 1051 T HN 0.186 nan 8.240 nan 0.000 0.479 1052 L N -0.678 120.639 121.223 0.157 0.000 2.298 1052 L HA 0.349 4.689 4.340 0.000 0.000 0.209 1052 L C 2.155 179.060 176.870 0.059 0.000 1.084 1052 L CA 0.778 55.718 54.840 0.167 0.000 0.816 1052 L CB 0.033 42.289 42.059 0.327 0.000 0.967 1052 L HN 0.452 nan 8.230 nan 0.000 0.460 1053 G N -2.147 106.678 108.800 0.042 0.000 2.559 1053 G HA2 -0.158 3.802 3.960 0.000 0.000 0.202 1053 G HA3 -0.158 3.802 3.960 0.000 0.000 0.202 1053 G C -0.340 174.446 174.900 -0.190 0.000 0.992 1053 G CA -0.742 44.289 45.100 -0.114 0.000 0.764 1053 G HN 0.064 nan 8.290 nan 0.000 0.525 1054 Y N 2.572 122.903 120.300 0.051 0.000 2.436 1054 Y HA 0.487 5.037 4.550 0.000 0.000 0.336 1054 Y C 1.259 177.196 175.900 0.062 0.000 1.049 1054 Y CA 0.089 58.230 58.100 0.068 0.000 1.294 1054 Y CB 0.769 39.267 38.460 0.063 0.000 1.179 1054 Y HN -0.034 nan 8.280 nan 0.000 0.520 1055 T N 3.950 118.604 114.554 0.167 0.000 2.867 1055 T HA 0.162 4.512 4.350 0.000 0.000 0.297 1055 T C -0.454 174.340 174.700 0.157 0.000 0.989 1055 T CA 0.011 62.186 62.100 0.125 0.000 1.159 1055 T CB -0.413 68.511 68.868 0.095 0.000 0.928 1055 T HN 0.668 nan 8.240 nan 0.000 0.538 1056 C N 4.597 123.971 119.300 0.122 0.000 2.383 1056 C HA 0.412 4.872 4.460 0.000 0.000 0.330 1056 C C 1.489 176.532 174.990 0.088 0.000 1.168 1056 C CA -0.922 58.165 59.018 0.115 0.000 1.374 1056 C CB 0.384 28.181 27.740 0.095 0.000 2.014 1056 C HN 0.970 nan 8.230 nan 0.000 0.439 1057 T N 0.371 114.994 114.554 0.116 0.000 5.220 1057 T HA 0.331 4.681 4.350 0.000 0.000 0.259 1057 T C 0.395 175.112 174.700 0.028 0.000 0.811 1057 T CA 0.250 62.410 62.100 0.099 0.000 1.845 1057 T CB 0.122 69.097 68.868 0.178 0.000 1.646 1057 T HN 0.806 nan 8.240 nan 0.000 0.298 1075 V N 2.543 122.614 119.914 0.261 0.000 3.083 1075 V HA 0.861 4.981 4.120 0.000 0.000 0.306 1075 V C 0.317 176.587 176.094 0.293 0.000 1.077 1075 V CA 0.299 62.733 62.300 0.224 0.000 1.073 1075 V CB 1.071 32.961 31.823 0.112 0.000 1.081 1075 V HN 1.022 nan 8.190 nan 0.000 0.474 1076 N N 0.000 118.905 118.700 0.342 0.000 1.763 1076 N HA 0.000 4.740 4.740 0.000 0.000 0.220 1076 N CA 0.000 53.226 53.050 0.293 0.000 0.885 1076 N CB 0.000 38.578 38.487 0.152 0.000 1.341 1076 N HN 0.000 nan 8.380 nan 0.000 0.667