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 3p4l_1_A DATA FIRST_RESID 852 DATA SEQUENCE LPMMPPVGVQ ASILSHDTIR ITWADNSLPK HQKITDSRYY TVRWKTNIXX DATA SEQUENCE XTKYKNANAT TLSYLVTGLK PNTLYEFSVM VTKGRRSSTW SMTAHGTTFE DATA SEQUENCE LVPTSPPKDV TVVSKEGKPK TIIVNWQPPS EANGKITGYI IYYSTDVNAE DATA SEQUENCE IHDWVIEPVV GNRLTHQIQE LTLDTPYYFK IQARNSKGMG PMSEAVQFRT DATA SEQUENCE P 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 852 L HA 0.000 nan 4.340 nan 0.000 0.249 852 L C 0.000 176.845 176.870 -0.042 0.000 1.165 852 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 852 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 853 P HA 0.452 nan 4.420 nan 0.000 0.284 853 P C -0.640 176.627 177.300 -0.056 0.000 1.253 853 P CA -0.522 62.545 63.100 -0.055 0.000 0.800 853 P CB 0.764 32.435 31.700 -0.047 0.000 0.961 854 M N 2.174 121.728 119.600 -0.076 0.000 2.255 854 M HA 0.304 4.808 4.480 0.039 0.000 0.336 854 M C 0.763 177.028 176.300 -0.059 0.000 1.135 854 M CA -0.591 54.667 55.300 -0.070 0.000 1.145 854 M CB 0.439 32.979 32.600 -0.100 0.000 1.473 854 M HN 0.187 nan 8.290 nan 0.000 0.462 855 M N 3.463 123.043 119.600 -0.033 0.000 2.238 855 M HA 0.220 4.723 4.480 0.039 0.000 0.350 855 M C -2.192 174.096 176.300 -0.020 0.000 1.321 855 M CA -1.703 53.587 55.300 -0.016 0.000 1.097 855 M CB -0.798 31.805 32.600 0.007 0.000 1.713 855 M HN 0.268 nan 8.290 nan 0.000 0.455 856 P HA 0.358 nan 4.420 nan 0.000 0.277 856 P C -2.676 174.625 177.300 0.001 0.000 1.240 856 P CA -1.391 61.685 63.100 -0.040 0.000 0.798 856 P CB -0.396 31.280 31.700 -0.040 0.000 0.979 857 P HA 0.033 nan 4.420 nan 0.000 0.268 857 P C -0.264 177.063 177.300 0.045 0.000 1.208 857 P CA 0.248 63.363 63.100 0.024 0.000 0.777 857 P CB 0.295 31.894 31.700 -0.167 0.000 0.875 858 V N -2.228 117.744 119.914 0.096 0.000 3.158 858 V HA 0.866 5.009 4.120 0.039 0.000 0.311 858 V C 0.773 176.937 176.094 0.117 0.000 1.181 858 V CA -0.457 61.895 62.300 0.087 0.000 1.054 858 V CB 0.835 32.697 31.823 0.065 0.000 1.085 858 V HN 0.785 nan 8.190 nan 0.000 0.446 859 G N 0.345 109.200 108.800 0.093 0.000 2.283 859 G HA2 -0.138 3.846 3.960 0.039 0.000 0.280 859 G HA3 -0.138 3.846 3.960 0.039 0.000 0.280 859 G C 0.015 174.989 174.900 0.123 0.000 1.029 859 G CA 0.250 45.404 45.100 0.090 0.000 0.840 859 G HN 1.399 nan 8.290 nan 0.000 0.505 860 V N 0.176 120.176 119.914 0.144 0.000 2.529 860 V HA 0.323 4.466 4.120 0.039 0.000 0.292 860 V C 0.660 176.828 176.094 0.123 0.000 1.028 860 V CA 0.580 62.986 62.300 0.177 0.000 1.074 860 V CB 1.178 33.090 31.823 0.148 0.000 0.958 860 V HN 0.569 nan 8.190 nan 0.000 0.481 861 Q N 2.606 122.467 119.800 0.102 0.000 2.397 861 Q HA 0.758 5.122 4.340 0.039 0.000 0.275 861 Q C -0.766 175.220 176.000 -0.024 0.000 1.090 861 Q CA -0.792 55.038 55.803 0.044 0.000 0.809 861 Q CB 2.635 31.385 28.738 0.021 0.000 1.362 861 Q HN 0.832 nan 8.270 nan 0.000 0.431 862 A N 1.398 124.190 122.820 -0.047 0.000 2.267 862 A HA 0.519 4.862 4.320 0.039 0.000 0.315 862 A C -0.667 176.848 177.584 -0.115 0.000 1.297 862 A CA -0.455 51.481 52.037 -0.168 0.000 0.865 862 A CB 1.248 20.172 19.000 -0.125 0.000 1.165 862 A HN 0.447 nan 8.150 nan 0.000 0.513 863 S N 3.730 119.336 115.700 -0.158 0.000 2.422 863 S HA 0.505 4.998 4.470 0.039 0.000 0.308 863 S C -0.032 174.464 174.600 -0.173 0.000 1.097 863 S CA -0.667 57.462 58.200 -0.119 0.000 1.099 863 S CB -0.215 62.922 63.200 -0.104 0.000 0.976 863 S HN 0.484 nan 8.310 nan 0.000 0.471 864 I N 6.937 127.404 120.570 -0.171 0.000 2.452 864 I HA 0.141 4.335 4.170 0.039 0.000 0.287 864 I C 0.926 176.822 176.117 -0.369 0.000 1.079 864 I CA 0.189 61.271 61.300 -0.363 0.000 1.387 864 I CB 0.445 38.108 38.000 -0.562 0.000 1.404 864 I HN 0.758 nan 8.210 nan 0.000 0.522 865 L N 4.461 125.473 121.223 -0.351 0.000 2.470 865 L HA 0.115 4.478 4.340 0.039 0.000 0.219 865 L C 0.947 177.750 176.870 -0.112 0.000 1.071 865 L CA 0.346 55.084 54.840 -0.170 0.000 0.850 865 L CB -0.028 41.947 42.059 -0.139 0.000 1.040 865 L HN 0.831 nan 8.230 nan 0.000 0.475 866 S N -2.475 113.036 115.700 -0.315 0.000 2.815 866 S HA 0.123 4.616 4.470 0.039 0.000 0.296 866 S C 0.536 175.051 174.600 -0.141 0.000 1.224 866 S CA -0.349 57.829 58.200 -0.037 0.000 0.938 866 S CB 0.356 63.530 63.200 -0.043 0.000 1.285 866 S HN 0.261 nan 8.310 nan 0.000 0.549 867 H N 0.858 119.985 119.070 0.095 0.000 2.555 867 H HA 0.194 4.773 4.556 0.039 0.000 0.269 867 H C 0.154 175.507 175.328 0.043 0.000 0.988 867 H CA 1.489 57.596 56.048 0.099 0.000 1.178 867 H CB -0.377 29.466 29.762 0.134 0.000 1.373 867 H HN 0.766 nan 8.280 nan 0.000 0.588 868 D N -0.453 119.613 120.400 -0.558 0.000 2.538 868 D HA 0.112 4.775 4.640 0.039 0.000 0.241 868 D C -0.349 175.787 176.300 -0.274 0.000 1.297 868 D CA -0.268 53.526 54.000 -0.343 0.000 0.804 868 D CB 0.109 40.684 40.800 -0.375 0.000 1.122 868 D HN 0.055 nan 8.370 nan 0.000 0.519 869 T N 0.837 115.215 114.554 -0.292 0.000 2.921 869 T HA 0.607 4.980 4.350 0.039 0.000 0.297 869 T C -0.582 173.942 174.700 -0.293 0.000 1.013 869 T CA -0.436 61.502 62.100 -0.271 0.000 0.990 869 T CB 1.737 70.466 68.868 -0.233 0.000 1.023 869 T HN 0.034 nan 8.240 nan 0.000 0.447 870 I N 2.263 122.642 120.570 -0.318 0.000 2.533 870 I HA 0.489 4.682 4.170 0.039 0.000 0.290 870 I C -0.152 175.729 176.117 -0.393 0.000 1.056 870 I CA -0.915 60.175 61.300 -0.350 0.000 1.057 870 I CB 2.473 40.258 38.000 -0.358 0.000 1.240 870 I HN 0.322 nan 8.210 nan 0.000 0.423 871 R N 6.330 126.633 120.500 -0.328 0.000 2.265 871 R HA 0.585 4.948 4.340 0.039 0.000 0.319 871 R C -1.115 175.014 176.300 -0.285 0.000 1.006 871 R CA -0.551 55.375 56.100 -0.291 0.000 0.880 871 R CB 0.886 31.056 30.300 -0.218 0.000 1.077 871 R HN 0.438 nan 8.270 nan 0.000 0.454 872 I N 4.060 124.500 120.570 -0.218 0.000 2.412 872 I HA 0.319 4.512 4.170 0.039 0.000 0.296 872 I C 0.339 176.495 176.117 0.065 0.000 0.987 872 I CA -0.309 60.938 61.300 -0.089 0.000 1.180 872 I CB 1.440 39.439 38.000 -0.001 0.000 1.340 872 I HN 0.784 nan 8.210 nan 0.000 0.455 873 T N 1.963 116.562 114.554 0.074 0.000 2.896 873 T HA 0.827 5.200 4.350 0.039 0.000 0.297 873 T C -1.067 173.720 174.700 0.144 0.000 1.108 873 T CA -0.724 61.304 62.100 -0.119 0.000 1.004 873 T CB 2.394 71.145 68.868 -0.195 0.000 1.159 873 T HN 0.737 nan 8.240 nan 0.000 0.499 874 W N -0.594 120.638 121.300 -0.112 0.000 2.895 874 W HA 0.835 5.521 4.660 0.043 0.000 0.377 874 W C -1.791 174.652 176.519 -0.128 0.000 1.191 874 W CA -1.305 55.974 57.345 -0.110 0.000 1.179 874 W CB 0.663 30.047 29.460 -0.127 0.000 1.469 874 W HN 0.897 nan 8.180 nan 0.000 0.577 875 A N 1.128 124.046 122.820 0.163 0.000 2.356 875 A HA 0.604 4.947 4.320 0.039 0.000 0.323 875 A C -1.663 176.022 177.584 0.170 0.000 1.119 875 A CA -0.420 51.656 52.037 0.064 0.000 0.790 875 A CB 1.591 20.615 19.000 0.039 0.000 1.273 875 A HN 0.602 nan 8.150 nan 0.000 0.452 876 D N 1.018 121.491 120.400 0.121 0.000 2.454 876 D HA 0.216 4.880 4.640 0.039 0.000 0.247 876 D C -0.162 176.196 176.300 0.096 0.000 1.129 876 D CA -0.414 53.689 54.000 0.172 0.000 0.877 876 D CB 0.644 41.617 40.800 0.290 0.000 1.082 876 D HN 0.354 nan 8.370 nan 0.000 0.537 877 N N 1.031 119.773 118.700 0.070 0.000 2.573 877 N HA -0.119 4.645 4.740 0.039 0.000 0.187 877 N C 1.510 177.035 175.510 0.025 0.000 1.107 877 N CA 0.457 53.528 53.050 0.034 0.000 0.918 877 N CB 0.163 38.666 38.487 0.027 0.000 0.966 877 N HN 0.452 nan 8.380 nan 0.000 0.448 878 S N -0.756 114.969 115.700 0.042 0.000 2.562 878 S HA 0.119 4.612 4.470 0.039 0.000 0.221 878 S C 0.817 175.429 174.600 0.021 0.000 0.975 878 S CA -0.137 58.079 58.200 0.027 0.000 0.918 878 S CB -0.007 63.210 63.200 0.029 0.000 0.772 878 S HN 0.090 nan 8.310 nan 0.000 0.531 879 L N 1.182 122.421 121.223 0.028 0.000 2.387 879 L HA 0.543 4.906 4.340 0.039 0.000 0.266 879 L C -2.333 174.486 176.870 -0.084 0.000 1.059 879 L CA -2.783 52.058 54.840 0.001 0.000 0.801 879 L CB 0.328 42.413 42.059 0.043 0.000 1.223 879 L HN -0.038 nan 8.230 nan 0.000 0.456 880 P HA 0.110 nan 4.420 nan 0.000 0.273 880 P C -0.004 177.089 177.300 -0.345 0.000 1.250 880 P CA -0.416 62.471 63.100 -0.355 0.000 0.793 880 P CB 0.558 31.828 31.700 -0.717 0.000 1.011 881 K N 0.033 120.279 120.400 -0.256 0.000 2.211 881 K HA -0.192 4.152 4.320 0.039 0.000 0.204 881 K C 1.802 178.346 176.600 -0.093 0.000 1.047 881 K CA 1.223 57.430 56.287 -0.134 0.000 0.935 881 K CB -0.393 32.065 32.500 -0.071 0.000 0.728 881 K HN 0.672 nan 8.250 nan 0.000 0.452 882 H N -0.528 118.540 119.070 -0.003 0.000 2.546 882 H HA 0.037 4.617 4.556 0.039 0.000 0.277 882 H C 0.031 175.351 175.328 -0.012 0.000 1.004 882 H CA 0.283 56.326 56.048 -0.008 0.000 1.231 882 H CB 0.116 29.875 29.762 -0.005 0.000 1.382 882 H HN 0.088 nan 8.280 nan 0.000 0.580 883 Q N 0.491 120.342 119.800 0.085 0.000 2.480 883 Q HA -0.147 4.216 4.340 0.039 0.000 0.265 883 Q C -0.610 175.502 176.000 0.187 0.000 1.072 883 Q CA 0.915 56.775 55.803 0.095 0.000 1.018 883 Q CB -1.309 27.439 28.738 0.015 0.000 1.433 883 Q HN 0.694 nan 8.270 nan 0.000 0.513 884 K N 0.422 121.070 120.400 0.414 0.000 2.174 884 K HA 0.526 4.870 4.320 0.039 0.000 0.275 884 K C 0.525 177.236 176.600 0.186 0.000 1.015 884 K CA -0.483 55.929 56.287 0.208 0.000 0.933 884 K CB 0.931 33.451 32.500 0.033 0.000 1.025 884 K HN 0.072 nan 8.250 nan 0.000 0.463 885 I N 2.135 122.781 120.570 0.127 0.000 2.331 885 I HA 0.054 4.248 4.170 0.039 0.000 0.292 885 I C 0.964 177.131 176.117 0.082 0.000 0.998 885 I CA -0.126 61.245 61.300 0.118 0.000 1.267 885 I CB 1.382 39.462 38.000 0.133 0.000 1.386 885 I HN 0.746 nan 8.210 nan 0.000 0.476 886 T N -0.459 114.139 114.554 0.074 0.000 3.231 886 T HA 0.306 4.679 4.350 0.039 0.000 0.292 886 T C -0.362 174.361 174.700 0.039 0.000 1.001 886 T CA -0.593 61.538 62.100 0.051 0.000 0.920 886 T CB -0.448 68.452 68.868 0.053 0.000 1.140 886 T HN 0.641 nan 8.240 nan 0.000 0.525 887 D N 0.114 120.537 120.400 0.038 0.000 2.781 887 D HA 0.412 5.075 4.640 0.039 0.000 0.295 887 D C 0.777 177.093 176.300 0.026 0.000 1.143 887 D CA -0.392 53.623 54.000 0.025 0.000 1.076 887 D CB 0.612 41.421 40.800 0.015 0.000 1.444 887 D HN -0.001 nan 8.370 nan 0.000 0.567 888 S N -1.718 113.994 115.700 0.020 0.000 2.671 888 S HA 0.043 4.536 4.470 0.039 0.000 0.220 888 S C 0.748 175.378 174.600 0.050 0.000 0.951 888 S CA -0.676 57.546 58.200 0.036 0.000 0.932 888 S CB -0.724 62.497 63.200 0.035 0.000 0.777 888 S HN 0.621 nan 8.310 nan 0.000 0.508 889 R N 0.693 121.186 120.500 -0.011 0.000 2.784 889 R HA 0.282 4.645 4.340 0.039 0.000 0.266 889 R C -0.619 175.629 176.300 -0.086 0.000 1.044 889 R CA -0.346 55.687 56.100 -0.111 0.000 1.151 889 R CB -0.052 30.117 30.300 -0.217 0.000 1.037 889 R HN 0.505 nan 8.270 nan 0.000 0.478 890 Y N -1.313 118.781 120.300 -0.342 0.000 2.544 890 Y HA 0.476 5.049 4.550 0.038 0.000 0.342 890 Y C -1.823 173.805 175.900 -0.453 0.000 1.062 890 Y CA -1.696 56.216 58.100 -0.314 0.000 1.023 890 Y CB 0.813 39.209 38.460 -0.108 0.000 1.308 890 Y HN 0.476 nan 8.280 nan 0.000 0.457 891 Y N 0.828 121.218 120.300 0.150 0.000 2.403 891 Y HA 0.709 5.281 4.550 0.038 0.000 0.323 891 Y C 0.151 176.066 175.900 0.026 0.000 1.226 891 Y CA -0.794 57.296 58.100 -0.016 0.000 1.235 891 Y CB 2.084 40.610 38.460 0.110 0.000 1.248 891 Y HN 0.701 nan 8.280 nan 0.000 0.489 892 T N 1.999 116.561 114.554 0.014 0.000 2.848 892 T HA 0.553 4.927 4.350 0.039 0.000 0.285 892 T C -1.067 173.693 174.700 0.100 0.000 0.995 892 T CA -0.674 61.470 62.100 0.073 0.000 0.970 892 T CB 1.181 70.078 68.868 0.049 0.000 0.976 892 T HN 0.304 nan 8.240 nan 0.000 0.441 893 V N 4.533 124.524 119.914 0.128 0.000 2.459 893 V HA 0.655 4.799 4.120 0.039 0.000 0.295 893 V C 0.103 176.400 176.094 0.339 0.000 1.029 893 V CA -0.961 61.460 62.300 0.201 0.000 0.874 893 V CB 1.547 33.445 31.823 0.125 0.000 0.985 893 V HN 0.874 nan 8.190 nan 0.000 0.438 894 R N 3.424 124.082 120.500 0.263 0.000 2.750 894 R HA 0.852 5.216 4.340 0.039 0.000 0.281 894 R C -1.650 174.844 176.300 0.324 0.000 0.972 894 R CA -0.815 55.284 56.100 -0.002 0.000 0.912 894 R CB 2.125 31.968 30.300 -0.762 0.000 1.187 894 R HN 0.756 nan 8.270 nan 0.000 0.464 895 W N 0.962 122.322 121.300 0.099 0.000 3.137 895 W HA 0.630 5.306 4.660 0.026 0.000 0.324 895 W C -1.804 174.713 176.519 -0.003 0.000 1.253 895 W CA -0.981 56.340 57.345 -0.040 0.000 1.183 895 W CB 1.248 30.559 29.460 -0.248 0.000 1.424 895 W HN 0.986 nan 8.180 nan 0.000 0.566 896 K N -0.218 120.219 120.400 0.061 0.000 2.658 896 K HA 0.650 4.994 4.320 0.039 0.000 0.293 896 K C -0.892 175.691 176.600 -0.029 0.000 1.026 896 K CA -0.813 55.438 56.287 -0.058 0.000 0.871 896 K CB 1.521 33.756 32.500 -0.443 0.000 1.524 896 K HN 0.653 nan 8.250 nan 0.000 0.400 897 T N -0.870 113.615 114.554 -0.114 0.000 2.922 897 T HA 0.290 4.663 4.350 0.039 0.000 0.285 897 T C 0.215 174.804 174.700 -0.186 0.000 1.005 897 T CA -0.783 61.166 62.100 -0.251 0.000 1.061 897 T CB 0.718 69.419 68.868 -0.278 0.000 1.007 897 T HN 0.537 nan 8.240 nan 0.000 0.502 898 N N 1.100 119.711 118.700 -0.148 0.000 2.313 898 N HA 0.167 4.930 4.740 0.039 0.000 0.207 898 N C 0.368 175.820 175.510 -0.098 0.000 1.141 898 N CA -0.232 52.758 53.050 -0.101 0.000 0.830 898 N CB -0.394 38.071 38.487 -0.037 0.000 1.008 898 N HN 0.546 nan 8.380 nan 0.000 0.481 904 K N 1.621 121.889 120.400 -0.220 0.000 2.090 904 K HA 0.691 5.034 4.320 0.039 0.000 0.249 904 K C -0.862 175.542 176.600 -0.327 0.000 0.995 904 K CA -0.831 55.305 56.287 -0.251 0.000 0.914 904 K CB 1.003 33.427 32.500 -0.126 0.000 1.057 904 K HN 0.418 nan 8.250 nan 0.000 0.462 905 Y N 0.606 120.771 120.300 -0.225 0.000 2.326 905 Y HA 0.184 4.755 4.550 0.035 0.000 0.333 905 Y C 0.574 176.220 175.900 -0.423 0.000 1.240 905 Y CA -0.167 57.733 58.100 -0.335 0.000 1.365 905 Y CB 0.851 39.093 38.460 -0.363 0.000 1.289 905 Y HN 0.287 nan 8.280 nan 0.000 0.548 906 K N 2.007 122.081 120.400 -0.545 0.000 2.166 906 K HA 0.433 4.776 4.320 0.039 0.000 0.245 906 K C -0.948 175.028 176.600 -1.040 0.000 0.967 906 K CA -0.811 54.980 56.287 -0.826 0.000 0.863 906 K CB 1.812 33.547 32.500 -1.274 0.000 1.107 906 K HN 0.884 nan 8.250 nan 0.000 0.436 907 N N -1.203 117.054 118.700 -0.739 0.000 2.825 907 N HA 0.706 5.469 4.740 0.039 0.000 0.253 907 N C -1.847 173.575 175.510 -0.148 0.000 1.426 907 N CA -0.924 51.863 53.050 -0.440 0.000 0.851 907 N CB 1.654 40.053 38.487 -0.147 0.000 1.470 907 N HN 0.500 nan 8.380 nan 0.000 0.517 908 A N 0.015 122.836 122.820 0.002 0.000 2.608 908 A HA 0.668 5.012 4.320 0.039 0.000 0.292 908 A C -1.621 175.925 177.584 -0.063 0.000 1.066 908 A CA -0.914 51.099 52.037 -0.039 0.000 0.676 908 A CB 0.767 19.654 19.000 -0.189 0.000 1.277 908 A HN 0.813 nan 8.150 nan 0.000 0.413 909 N N -0.549 118.168 118.700 0.028 0.000 2.459 909 N HA 0.792 5.555 4.740 0.039 0.000 0.288 909 N C -0.488 175.154 175.510 0.221 0.000 1.186 909 N CA -0.161 52.976 53.050 0.144 0.000 0.917 909 N CB 2.041 40.601 38.487 0.121 0.000 1.219 909 N HN 1.090 nan 8.380 nan 0.000 0.525 910 A N -0.526 122.508 122.820 0.356 0.000 2.547 910 A HA 0.474 4.818 4.320 0.039 0.000 0.297 910 A C -0.253 177.607 177.584 0.460 0.000 1.056 910 A CA -0.714 51.585 52.037 0.437 0.000 0.688 910 A CB 0.935 20.303 19.000 0.614 0.000 1.282 910 A HN 0.688 nan 8.150 nan 0.000 0.400 911 T N -1.320 113.435 114.554 0.336 0.000 3.214 911 T HA 0.408 4.782 4.350 0.039 0.000 0.264 911 T C 0.466 175.343 174.700 0.294 0.000 1.012 911 T CA 0.539 62.816 62.100 0.296 0.000 0.901 911 T CB -0.841 68.129 68.868 0.170 0.000 1.070 911 T HN 1.191 nan 8.240 nan 0.000 0.561 912 T N -0.521 114.221 114.554 0.313 0.000 2.930 912 T HA 0.671 5.045 4.350 0.039 0.000 0.290 912 T C 0.088 174.789 174.700 0.001 0.000 1.052 912 T CA -1.016 61.161 62.100 0.128 0.000 1.017 912 T CB 1.500 70.388 68.868 0.034 0.000 1.137 912 T HN 0.031 nan 8.240 nan 0.000 0.511 913 L N 2.308 123.306 121.223 -0.374 0.000 2.968 913 L HA 0.400 4.764 4.340 0.039 0.000 0.235 913 L C 0.468 176.366 176.870 -1.620 0.000 1.323 913 L CA -0.015 54.125 54.840 -1.166 0.000 1.159 913 L CB -0.925 40.639 42.059 -0.826 0.000 1.523 913 L HN 0.962 nan 8.230 nan 0.000 0.468 914 S N -1.946 113.064 115.700 -1.150 0.000 2.567 914 S HA 0.605 5.098 4.470 0.039 0.000 0.270 914 S C -1.394 173.185 174.600 -0.034 0.000 1.152 914 S CA -0.842 56.952 58.200 -0.677 0.000 0.835 914 S CB 1.623 64.595 63.200 -0.381 0.000 1.115 914 S HN 0.061 nan 8.310 nan 0.000 0.459 915 Y N 0.958 121.276 120.300 0.030 0.000 2.442 915 Y HA 0.649 5.222 4.550 0.038 0.000 0.330 915 Y C -1.942 173.924 175.900 -0.056 0.000 1.100 915 Y CA -0.971 57.190 58.100 0.100 0.000 1.034 915 Y CB 1.438 40.066 38.460 0.280 0.000 1.285 915 Y HN 0.925 nan 8.280 nan 0.000 0.440 916 L N 7.182 127.848 121.223 -0.929 0.000 2.255 916 L HA 0.597 4.961 4.340 0.039 0.000 0.289 916 L C -1.345 175.066 176.870 -0.764 0.000 1.046 916 L CA -0.440 54.008 54.840 -0.654 0.000 0.816 916 L CB 0.906 42.696 42.059 -0.450 0.000 1.197 916 L HN 0.497 nan 8.230 nan 0.000 0.427 917 V N 4.731 124.339 119.914 -0.509 0.000 2.364 917 V HA 0.523 4.666 4.120 0.039 0.000 0.272 917 V C 0.544 176.445 176.094 -0.321 0.000 1.036 917 V CA -0.201 61.836 62.300 -0.437 0.000 0.880 917 V CB 0.992 32.396 31.823 -0.698 0.000 0.991 917 V HN 0.921 nan 8.190 nan 0.000 0.460 918 T N 0.633 115.073 114.554 -0.191 0.000 2.927 918 T HA 0.710 5.083 4.350 0.039 0.000 0.286 918 T C 0.876 175.542 174.700 -0.057 0.000 1.040 918 T CA -0.119 61.899 62.100 -0.137 0.000 1.010 918 T CB 1.682 70.489 68.868 -0.100 0.000 1.177 918 T HN 1.602 nan 8.240 nan 0.000 0.546 919 G N 0.207 108.979 108.800 -0.046 0.000 2.176 919 G HA2 -0.182 3.801 3.960 0.039 0.000 0.252 919 G HA3 -0.182 3.801 3.960 0.039 0.000 0.252 919 G C -0.081 174.839 174.900 0.035 0.000 1.024 919 G CA 0.370 45.480 45.100 0.016 0.000 0.755 919 G HN 0.813 nan 8.290 nan 0.000 0.507 920 L N -1.146 120.057 121.223 -0.033 0.000 2.469 920 L HA 0.567 4.931 4.340 0.039 0.000 0.253 920 L C 1.028 177.977 176.870 0.132 0.000 1.143 920 L CA -0.799 54.047 54.840 0.010 0.000 0.804 920 L CB 0.589 42.519 42.059 -0.215 0.000 1.214 920 L HN 0.014 nan 8.230 nan 0.000 0.476 921 K N 0.668 121.239 120.400 0.285 0.000 2.110 921 K HA 0.379 4.722 4.320 0.039 0.000 0.263 921 K C -2.414 174.333 176.600 0.245 0.000 0.975 921 K CA -1.689 54.742 56.287 0.241 0.000 0.895 921 K CB 1.144 33.775 32.500 0.220 0.000 1.060 921 K HN 0.191 nan 8.250 nan 0.000 0.448 922 P HA -0.037 nan 4.420 nan 0.000 0.269 922 P C -0.489 176.913 177.300 0.171 0.000 1.215 922 P CA 0.094 63.330 63.100 0.227 0.000 0.780 922 P CB 0.319 32.147 31.700 0.212 0.000 0.898 923 N N -0.457 118.347 118.700 0.174 0.000 2.714 923 N HA -0.171 4.593 4.740 0.039 0.000 0.252 923 N C -1.226 174.334 175.510 0.084 0.000 1.014 923 N CA 1.089 54.217 53.050 0.130 0.000 0.735 923 N CB -1.372 37.176 38.487 0.100 0.000 0.924 923 N HN 0.307 nan 8.380 nan 0.000 0.540 924 T N 0.737 115.347 114.554 0.094 0.000 2.848 924 T HA 0.463 4.836 4.350 0.039 0.000 0.285 924 T C -0.369 174.263 174.700 -0.114 0.000 0.995 924 T CA -0.692 61.375 62.100 -0.055 0.000 0.970 924 T CB 1.592 70.385 68.868 -0.124 0.000 0.976 924 T HN 0.262 nan 8.240 nan 0.000 0.441 925 L N 4.443 125.548 121.223 -0.195 0.000 2.281 925 L HA 0.525 4.888 4.340 0.039 0.000 0.285 925 L C -1.536 175.162 176.870 -0.286 0.000 1.074 925 L CA -0.064 54.718 54.840 -0.097 0.000 0.817 925 L CB -0.266 41.773 42.059 -0.032 0.000 1.168 925 L HN 0.579 nan 8.230 nan 0.000 0.434 926 Y N 2.848 123.170 120.300 0.036 0.000 2.468 926 Y HA 0.505 5.080 4.550 0.042 0.000 0.342 926 Y C -0.119 175.614 175.900 -0.279 0.000 1.021 926 Y CA -0.686 57.305 58.100 -0.182 0.000 1.079 926 Y CB 1.624 39.852 38.460 -0.386 0.000 1.226 926 Y HN 0.558 nan 8.280 nan 0.000 0.460 927 E N 2.395 122.443 120.200 -0.254 0.000 2.151 927 E HA 0.488 4.862 4.350 0.039 0.000 0.275 927 E C -1.885 174.499 176.600 -0.361 0.000 0.936 927 E CA -0.451 55.757 56.400 -0.321 0.000 0.777 927 E CB 0.737 30.310 29.700 -0.211 0.000 1.108 927 E HN 0.458 nan 8.360 nan 0.000 0.401 928 F N 2.047 122.010 119.950 0.022 0.000 2.508 928 F HA 0.490 5.052 4.527 0.058 0.000 0.325 928 F C 0.148 175.964 175.800 0.027 0.000 1.090 928 F CA -0.542 57.514 58.000 0.095 0.000 0.945 928 F CB 2.148 41.200 39.000 0.087 0.000 1.156 928 F HN 0.387 nan 8.300 nan 0.000 0.463 929 S N 0.633 116.456 115.700 0.205 0.000 2.607 929 S HA 0.929 5.422 4.470 0.039 0.000 0.273 929 S C -1.590 173.136 174.600 0.210 0.000 1.148 929 S CA -0.869 57.413 58.200 0.137 0.000 0.833 929 S CB 1.916 65.148 63.200 0.054 0.000 1.130 929 S HN 0.401 nan 8.310 nan 0.000 0.470 930 V N 1.809 121.825 119.914 0.171 0.000 2.925 930 V HA 0.745 4.888 4.120 0.039 0.000 0.311 930 V C -0.340 175.671 176.094 -0.139 0.000 1.104 930 V CA -0.774 61.496 62.300 -0.050 0.000 0.954 930 V CB 1.688 33.089 31.823 -0.704 0.000 1.022 930 V HN 1.151 nan 8.190 nan 0.000 0.427 931 M N 2.899 122.253 119.600 -0.410 0.000 2.719 931 M HA 0.971 5.475 4.480 0.039 0.000 0.291 931 M C -1.685 174.397 176.300 -0.364 0.000 1.264 931 M CA -0.909 54.042 55.300 -0.582 0.000 0.811 931 M CB 2.405 34.256 32.600 -1.249 0.000 1.756 931 M HN 0.420 nan 8.290 nan 0.000 0.464 932 V N 0.149 119.849 119.914 -0.356 0.000 2.823 932 V HA 0.837 4.981 4.120 0.039 0.000 0.312 932 V C -1.266 174.524 176.094 -0.506 0.000 1.072 932 V CA -0.004 62.062 62.300 -0.390 0.000 0.937 932 V CB 2.606 34.305 31.823 -0.207 0.000 1.013 932 V HN 1.071 nan 8.190 nan 0.000 0.430 933 T N 5.553 119.689 114.554 -0.696 0.000 2.912 933 T HA 0.564 4.937 4.350 0.039 0.000 0.299 933 T C -1.254 173.140 174.700 -0.510 0.000 1.052 933 T CA -0.655 61.056 62.100 -0.650 0.000 0.996 933 T CB 1.539 69.823 68.868 -0.973 0.000 1.070 933 T HN 0.776 nan 8.240 nan 0.000 0.465 934 K N 1.696 121.933 120.400 -0.271 0.000 2.656 934 K HA 0.526 4.870 4.320 0.039 0.000 0.253 934 K C 0.646 177.203 176.600 -0.072 0.000 1.002 934 K CA 0.142 56.347 56.287 -0.136 0.000 0.880 934 K CB 0.604 33.034 32.500 -0.116 0.000 1.232 934 K HN 0.904 nan 8.250 nan 0.000 0.456 935 G N 3.491 112.283 108.800 -0.014 0.000 2.583 935 G HA2 -0.371 3.612 3.960 0.039 0.000 0.292 935 G HA3 -0.371 3.612 3.960 0.039 0.000 0.292 935 G C 0.401 175.288 174.900 -0.021 0.000 1.203 935 G CA 0.358 45.454 45.100 -0.006 0.000 0.987 935 G HN 0.673 nan 8.290 nan 0.000 0.554 936 R N 0.875 121.358 120.500 -0.029 0.000 2.310 936 R HA 0.237 4.601 4.340 0.039 0.000 0.202 936 R C 1.230 177.496 176.300 -0.057 0.000 0.933 936 R CA 0.212 56.291 56.100 -0.035 0.000 1.054 936 R CB 0.135 30.420 30.300 -0.026 0.000 0.985 936 R HN 0.391 nan 8.270 nan 0.000 0.489 937 R N -0.079 120.376 120.500 -0.075 0.000 2.643 937 R HA 0.435 4.798 4.340 0.039 0.000 0.272 937 R C -0.280 175.932 176.300 -0.147 0.000 0.995 937 R CA -0.370 55.673 56.100 -0.095 0.000 1.032 937 R CB 1.863 32.114 30.300 -0.083 0.000 1.126 937 R HN 0.037 nan 8.270 nan 0.000 0.505 938 S N -0.764 114.839 115.700 -0.160 0.000 2.636 938 S HA 0.487 4.980 4.470 0.039 0.000 0.268 938 S C -0.939 173.536 174.600 -0.208 0.000 1.159 938 S CA -1.015 57.047 58.200 -0.229 0.000 0.815 938 S CB 1.461 64.503 63.200 -0.262 0.000 1.130 938 S HN 0.635 nan 8.310 nan 0.000 0.471 939 S N 0.250 115.791 115.700 -0.264 0.000 2.689 939 S HA 0.836 5.329 4.470 0.039 0.000 0.306 939 S C 0.274 174.695 174.600 -0.299 0.000 1.104 939 S CA -0.160 57.905 58.200 -0.224 0.000 0.973 939 S CB 0.922 64.008 63.200 -0.191 0.000 1.121 939 S HN 1.403 nan 8.310 nan 0.000 0.523 940 T N -1.156 113.275 114.554 -0.204 0.000 2.698 940 T HA 0.341 4.715 4.350 0.039 0.000 0.295 940 T C -0.330 174.226 174.700 -0.241 0.000 1.007 940 T CA -0.594 61.398 62.100 -0.181 0.000 0.980 940 T CB -0.193 68.651 68.868 -0.040 0.000 1.036 940 T HN 0.705 nan 8.240 nan 0.000 0.526 941 W N 1.411 122.659 121.300 -0.086 0.000 2.202 941 W HA 0.436 5.134 4.660 0.065 0.000 0.332 941 W C 1.304 177.777 176.519 -0.077 0.000 1.263 941 W CA -0.529 56.753 57.345 -0.104 0.000 1.223 941 W CB 0.495 29.878 29.460 -0.128 0.000 1.128 941 W HN 0.958 nan 8.180 nan 0.000 0.573 942 S N 3.479 119.281 115.700 0.171 0.000 2.606 942 S HA 0.198 4.691 4.470 0.039 0.000 0.257 942 S C 0.133 174.798 174.600 0.107 0.000 1.327 942 S CA -0.832 57.423 58.200 0.091 0.000 0.984 942 S CB 0.517 63.742 63.200 0.042 0.000 0.941 942 S HN 0.609 nan 8.310 nan 0.000 0.576 943 M N 2.198 121.846 119.600 0.079 0.000 2.245 943 M HA 0.159 4.663 4.480 0.039 0.000 0.330 943 M C 0.511 176.856 176.300 0.074 0.000 1.098 943 M CA -0.216 55.129 55.300 0.075 0.000 1.172 943 M CB 0.520 33.163 32.600 0.071 0.000 1.467 943 M HN 1.016 nan 8.290 nan 0.000 0.454 944 T N 1.904 116.491 114.554 0.056 0.000 2.868 944 T HA 0.664 5.037 4.350 0.039 0.000 0.292 944 T C -0.365 174.356 174.700 0.034 0.000 1.028 944 T CA -0.740 61.370 62.100 0.017 0.000 1.059 944 T CB 1.036 69.857 68.868 -0.080 0.000 0.991 944 T HN 0.779 nan 8.240 nan 0.000 0.531 945 A N 1.338 124.181 122.820 0.039 0.000 2.414 945 A HA 0.670 5.013 4.320 0.039 0.000 0.306 945 A C -1.047 176.598 177.584 0.101 0.000 1.054 945 A CA -0.943 51.167 52.037 0.120 0.000 0.724 945 A CB 0.858 19.954 19.000 0.161 0.000 1.267 945 A HN 1.000 nan 8.150 nan 0.000 0.418 946 H N -0.225 118.984 119.070 0.231 0.000 2.499 946 H HA 0.686 5.222 4.556 -0.033 0.000 0.340 946 H C 0.459 175.960 175.328 0.288 0.000 1.148 946 H CA 0.536 56.735 56.048 0.252 0.000 1.215 946 H CB 2.086 31.933 29.762 0.142 0.000 1.529 946 H HN 0.948 nan 8.280 nan 0.000 0.510 947 G N 0.716 109.815 108.800 0.498 0.000 2.740 947 G HA2 0.448 4.432 3.960 0.039 0.000 0.296 947 G HA3 0.448 4.432 3.960 0.039 0.000 0.296 947 G C -1.117 173.998 174.900 0.359 0.000 1.439 947 G CA -0.692 44.637 45.100 0.383 0.000 1.066 947 G HN 0.531 nan 8.290 nan 0.000 0.527 948 T N 1.887 116.575 114.554 0.223 0.000 2.786 948 T HA 0.553 4.926 4.350 0.039 0.000 0.283 948 T C 0.754 175.532 174.700 0.131 0.000 0.992 948 T CA -0.389 61.827 62.100 0.193 0.000 0.954 948 T CB 1.190 70.144 68.868 0.143 0.000 0.934 948 T HN 0.849 nan 8.240 nan 0.000 0.440 949 T N 1.473 116.122 114.554 0.158 0.000 2.903 949 T HA 0.389 4.762 4.350 0.039 0.000 0.314 949 T C 0.312 175.096 174.700 0.141 0.000 1.078 949 T CA -0.599 61.523 62.100 0.035 0.000 1.114 949 T CB 0.024 68.965 68.868 0.122 0.000 0.987 949 T HN 0.215 nan 8.240 nan 0.000 0.548 950 F N 0.967 120.990 119.950 0.121 0.000 2.480 950 F HA 0.279 4.830 4.527 0.040 0.000 0.319 950 F C 1.462 177.337 175.800 0.125 0.000 1.230 950 F CA -1.035 57.030 58.000 0.109 0.000 1.285 950 F CB -0.184 38.879 39.000 0.105 0.000 1.208 950 F HN 0.658 nan 8.300 nan 0.000 0.579 951 E N 0.186 120.564 120.200 0.297 0.000 2.342 951 E HA 0.442 4.815 4.350 0.039 0.000 0.257 951 E C -1.126 175.557 176.600 0.139 0.000 1.150 951 E CA -0.696 55.804 56.400 0.167 0.000 0.926 951 E CB 1.294 31.045 29.700 0.086 0.000 1.074 951 E HN 0.318 nan 8.360 nan 0.000 0.449 952 L N 0.455 121.710 121.223 0.053 0.000 2.376 952 L HA 0.292 4.656 4.340 0.039 0.000 0.258 952 L C -0.962 175.880 176.870 -0.048 0.000 1.013 952 L CA -0.994 53.811 54.840 -0.058 0.000 0.822 952 L CB 1.918 43.858 42.059 -0.199 0.000 1.388 952 L HN 0.380 nan 8.230 nan 0.000 0.413 953 V N 1.178 121.051 119.914 -0.069 0.000 3.032 953 V HA 0.340 4.484 4.120 0.039 0.000 0.307 953 V C -2.251 173.819 176.094 -0.040 0.000 1.097 953 V CA -0.990 61.280 62.300 -0.050 0.000 1.191 953 V CB -0.680 31.111 31.823 -0.053 0.000 0.964 953 V HN 0.776 nan 8.190 nan 0.000 0.494 954 P HA 0.196 nan 4.420 nan 0.000 0.269 954 P C 0.515 177.808 177.300 -0.012 0.000 1.209 954 P CA 0.316 63.408 63.100 -0.013 0.000 0.776 954 P CB 0.408 32.100 31.700 -0.014 0.000 0.876 955 T N -2.739 111.816 114.554 0.002 0.000 3.182 955 T HA 0.360 4.733 4.350 0.039 0.000 0.277 955 T C 0.204 174.913 174.700 0.015 0.000 1.013 955 T CA -0.312 61.790 62.100 0.002 0.000 0.900 955 T CB -0.518 68.352 68.868 0.004 0.000 1.098 955 T HN 0.477 nan 8.240 nan 0.000 0.543 956 S N 0.599 116.313 115.700 0.024 0.000 2.607 956 S HA 0.796 5.289 4.470 0.039 0.000 0.273 956 S C -3.454 171.172 174.600 0.044 0.000 1.148 956 S CA -1.434 56.786 58.200 0.034 0.000 0.833 956 S CB 2.310 65.537 63.200 0.045 0.000 1.130 956 S HN 0.057 nan 8.310 nan 0.000 0.470 957 P HA 0.548 nan 4.420 nan 0.000 0.281 957 P C -2.977 174.382 177.300 0.098 0.000 1.264 957 P CA -1.981 61.154 63.100 0.059 0.000 0.824 957 P CB -0.312 31.411 31.700 0.038 0.000 1.092 958 P HA 0.134 nan 4.420 nan 0.000 0.267 958 P C -0.245 177.137 177.300 0.136 0.000 1.200 958 P CA 0.535 63.735 63.100 0.166 0.000 0.772 958 P CB 0.308 32.004 31.700 -0.007 0.000 0.855 959 K N 1.366 121.869 120.400 0.172 0.000 2.123 959 K HA 0.227 4.571 4.320 0.039 0.000 0.248 959 K C -0.260 176.421 176.600 0.136 0.000 0.969 959 K CA -0.668 55.697 56.287 0.130 0.000 0.882 959 K CB 0.532 33.096 32.500 0.106 0.000 1.080 959 K HN 0.429 nan 8.250 nan 0.000 0.441 960 D N 0.752 121.212 120.400 0.100 0.000 2.740 960 D HA -0.148 4.515 4.640 0.039 0.000 0.231 960 D C -0.634 175.730 176.300 0.107 0.000 1.194 960 D CA 0.590 54.641 54.000 0.086 0.000 0.673 960 D CB -1.146 39.689 40.800 0.059 0.000 0.995 960 D HN 0.091 nan 8.370 nan 0.000 0.411 961 V N 0.919 120.908 119.914 0.125 0.000 2.555 961 V HA 0.348 4.491 4.120 0.039 0.000 0.286 961 V C 1.204 177.352 176.094 0.090 0.000 1.044 961 V CA 0.428 62.815 62.300 0.145 0.000 1.026 961 V CB 1.522 33.425 31.823 0.134 0.000 0.981 961 V HN 0.471 nan 8.190 nan 0.000 0.480 962 T N 1.889 116.475 114.554 0.054 0.000 2.906 962 T HA 0.810 5.183 4.350 0.039 0.000 0.295 962 T C -1.013 173.607 174.700 -0.132 0.000 1.075 962 T CA -0.775 61.313 62.100 -0.019 0.000 1.005 962 T CB 1.968 70.818 68.868 -0.030 0.000 1.136 962 T HN 0.311 nan 8.240 nan 0.000 0.498 963 V N 1.889 121.652 119.914 -0.250 0.000 2.686 963 V HA 0.794 4.937 4.120 0.039 0.000 0.306 963 V C -0.222 175.415 176.094 -0.762 0.000 1.065 963 V CA -0.670 61.275 62.300 -0.593 0.000 0.894 963 V CB 1.481 32.787 31.823 -0.862 0.000 1.004 963 V HN 1.199 nan 8.190 nan 0.000 0.424 964 V N 1.237 120.678 119.914 -0.789 0.000 3.159 964 V HA 0.776 4.919 4.120 0.039 0.000 0.308 964 V C -0.148 175.609 176.094 -0.561 0.000 1.190 964 V CA -0.664 61.265 62.300 -0.617 0.000 1.037 964 V CB 2.110 33.798 31.823 -0.225 0.000 1.060 964 V HN 0.656 nan 8.190 nan 0.000 0.437 965 S N 1.067 116.673 115.700 -0.157 0.000 2.592 965 S HA 0.369 4.862 4.470 0.039 0.000 0.271 965 S C -0.135 174.419 174.600 -0.077 0.000 1.326 965 S CA -0.414 57.770 58.200 -0.028 0.000 1.024 965 S CB 0.723 64.019 63.200 0.160 0.000 0.921 965 S HN 0.873 nan 8.310 nan 0.000 0.527 966 K N 1.943 122.296 120.400 -0.078 0.000 2.297 966 K HA 0.114 4.458 4.320 0.039 0.000 0.286 966 K C 0.011 176.588 176.600 -0.038 0.000 1.053 966 K CA -0.323 55.920 56.287 -0.075 0.000 0.940 966 K CB 0.504 32.954 32.500 -0.083 0.000 1.019 966 K HN 0.634 nan 8.250 nan 0.000 0.475 967 E N 2.979 123.158 120.200 -0.035 0.000 2.480 967 E HA 0.011 4.384 4.350 0.039 0.000 0.258 967 E C 0.625 177.214 176.600 -0.018 0.000 0.984 967 E CA 1.261 57.649 56.400 -0.020 0.000 0.930 967 E CB 0.084 29.771 29.700 -0.022 0.000 0.936 967 E HN 0.838 nan 8.360 nan 0.000 0.466 968 G N 4.379 113.174 108.800 -0.009 0.000 2.179 968 G HA2 -0.248 3.735 3.960 0.039 0.000 0.260 968 G HA3 -0.248 3.735 3.960 0.039 0.000 0.260 968 G C -0.115 174.779 174.900 -0.009 0.000 0.977 968 G CA 0.428 45.523 45.100 -0.009 0.000 0.641 968 G HN 0.470 nan 8.290 nan 0.000 0.533 969 K N 0.358 120.751 120.400 -0.012 0.000 2.827 969 K HA 0.311 4.654 4.320 0.039 0.000 0.186 969 K C -1.716 174.881 176.600 -0.005 0.000 1.093 969 K CA -1.231 55.048 56.287 -0.013 0.000 0.993 969 K CB 2.274 34.757 32.500 -0.028 0.000 1.199 969 K HN 0.185 nan 8.250 nan 0.000 0.598 970 P HA -0.150 nan 4.420 nan 0.000 0.221 970 P C 0.397 177.719 177.300 0.038 0.000 1.145 970 P CA 1.028 64.146 63.100 0.030 0.000 0.795 970 P CB 0.421 32.138 31.700 0.028 0.000 0.775 971 K N -0.778 119.633 120.400 0.018 0.000 2.404 971 K HA 0.139 4.482 4.320 0.039 0.000 0.194 971 K C 0.310 176.894 176.600 -0.028 0.000 1.023 971 K CA 0.371 56.666 56.287 0.014 0.000 1.094 971 K CB 0.191 32.699 32.500 0.014 0.000 0.841 971 K HN 0.132 nan 8.250 nan 0.000 0.523 972 T N 1.984 116.515 114.554 -0.039 0.000 2.829 972 T HA 0.485 4.858 4.350 0.039 0.000 0.280 972 T C -0.259 174.367 174.700 -0.124 0.000 0.999 972 T CA -0.769 61.276 62.100 -0.090 0.000 0.983 972 T CB 1.235 70.053 68.868 -0.084 0.000 0.968 972 T HN 0.066 nan 8.240 nan 0.000 0.446 973 I N -0.196 120.250 120.570 -0.206 0.000 2.957 973 I HA 0.759 4.952 4.170 0.039 0.000 0.310 973 I C -1.131 174.796 176.117 -0.317 0.000 1.063 973 I CA -1.254 59.853 61.300 -0.321 0.000 1.033 973 I CB 1.431 39.127 38.000 -0.508 0.000 1.230 973 I HN 0.550 nan 8.210 nan 0.000 0.447 974 I N 3.786 124.146 120.570 -0.351 0.000 2.418 974 I HA 0.500 4.693 4.170 0.039 0.000 0.287 974 I C -0.853 175.099 176.117 -0.275 0.000 1.008 974 I CA -0.990 60.154 61.300 -0.261 0.000 1.104 974 I CB 1.849 39.725 38.000 -0.207 0.000 1.264 974 I HN 0.337 nan 8.210 nan 0.000 0.438 975 V N 6.316 126.143 119.914 -0.144 0.000 2.472 975 V HA 0.465 4.609 4.120 0.039 0.000 0.290 975 V C -0.045 176.111 176.094 0.103 0.000 1.037 975 V CA -0.608 61.675 62.300 -0.028 0.000 0.908 975 V CB 1.526 33.425 31.823 0.127 0.000 0.985 975 V HN 0.690 nan 8.190 nan 0.000 0.454 976 N N 2.735 121.485 118.700 0.083 0.000 2.262 976 N HA 0.668 5.432 4.740 0.039 0.000 0.295 976 N C -1.249 174.335 175.510 0.124 0.000 1.161 976 N CA -0.426 52.564 53.050 -0.100 0.000 0.767 976 N CB 3.187 41.574 38.487 -0.167 0.000 1.499 976 N HN 0.855 nan 8.380 nan 0.000 0.476 977 W N -0.100 121.118 121.300 -0.137 0.000 2.895 977 W HA 0.479 5.162 4.660 0.038 0.000 0.377 977 W C -1.663 174.782 176.519 -0.123 0.000 1.191 977 W CA -0.655 56.612 57.345 -0.130 0.000 1.179 977 W CB 0.610 29.965 29.460 -0.176 0.000 1.469 977 W HN 0.088 nan 8.180 nan 0.000 0.577 978 Q N 0.485 120.366 119.800 0.134 0.000 2.399 978 Q HA 0.527 4.890 4.340 0.039 0.000 0.276 978 Q C -2.505 173.646 176.000 0.252 0.000 1.098 978 Q CA -2.133 53.712 55.803 0.070 0.000 0.827 978 Q CB 1.859 30.629 28.738 0.053 0.000 1.386 978 Q HN 0.123 nan 8.270 nan 0.000 0.443 979 P HA 0.107 nan 4.420 nan 0.000 0.269 979 P C -2.378 175.064 177.300 0.237 0.000 1.215 979 P CA -0.814 62.480 63.100 0.322 0.000 0.780 979 P CB -0.159 31.683 31.700 0.236 0.000 0.898 980 P HA 0.036 nan 4.420 nan 0.000 0.271 980 P C 0.279 177.645 177.300 0.111 0.000 1.218 980 P CA 0.286 63.478 63.100 0.154 0.000 0.780 980 P CB 0.585 32.365 31.700 0.133 0.000 0.901 981 S N 1.393 117.144 115.700 0.086 0.000 2.368 981 S HA -0.136 4.357 4.470 0.039 0.000 0.225 981 S C 0.720 175.357 174.600 0.062 0.000 1.030 981 S CA 1.360 59.601 58.200 0.068 0.000 0.999 981 S CB -0.367 62.868 63.200 0.058 0.000 0.844 981 S HN 0.601 nan 8.310 nan 0.000 0.459 982 E N 0.995 121.231 120.200 0.060 0.000 2.280 982 E HA 0.417 4.790 4.350 0.039 0.000 0.279 982 E C 0.837 177.466 176.600 0.049 0.000 1.325 982 E CA -0.273 56.160 56.400 0.054 0.000 1.486 982 E CB 0.436 30.165 29.700 0.048 0.000 1.466 982 E HN 0.386 nan 8.360 nan 0.000 0.473 983 A N 2.236 125.088 122.820 0.054 0.000 1.933 983 A HA -0.237 4.106 4.320 0.039 0.000 0.218 983 A C 1.045 178.646 177.584 0.029 0.000 1.175 983 A CA 1.371 53.434 52.037 0.042 0.000 0.628 983 A CB -0.448 18.582 19.000 0.050 0.000 0.814 983 A HN 0.788 nan 8.150 nan 0.000 0.444 984 N N -2.168 116.558 118.700 0.044 0.000 2.713 984 N HA -0.167 4.597 4.740 0.039 0.000 0.251 984 N C 0.320 175.862 175.510 0.053 0.000 1.117 984 N CA 0.290 53.372 53.050 0.054 0.000 0.770 984 N CB -1.146 37.364 38.487 0.038 0.000 1.137 984 N HN 1.101 nan 8.380 nan 0.000 0.566 985 G N -0.042 108.783 108.800 0.041 0.000 2.316 985 G HA2 0.239 4.222 3.960 0.039 0.000 0.296 985 G HA3 0.239 4.222 3.960 0.039 0.000 0.296 985 G C -1.717 173.195 174.900 0.020 0.000 1.399 985 G CA -0.934 44.188 45.100 0.037 0.000 0.833 985 G HN 0.156 nan 8.290 nan 0.000 0.565 986 K N 0.748 121.158 120.400 0.016 0.000 2.412 986 K HA 0.253 4.596 4.320 0.039 0.000 0.284 986 K C 0.457 177.048 176.600 -0.014 0.000 1.046 986 K CA -0.510 55.782 56.287 0.009 0.000 0.999 986 K CB 0.137 32.643 32.500 0.010 0.000 0.941 986 K HN 0.264 nan 8.250 nan 0.000 0.474 987 I N 4.968 125.527 120.570 -0.019 0.000 2.618 987 I HA -0.068 4.125 4.170 0.039 0.000 0.284 987 I C 1.618 177.690 176.117 -0.074 0.000 1.146 987 I CA 0.510 61.762 61.300 -0.080 0.000 1.425 987 I CB 0.761 38.710 38.000 -0.086 0.000 1.383 987 I HN 0.816 nan 8.210 nan 0.000 0.562 988 T N 1.429 115.916 114.554 -0.111 0.000 3.023 988 T HA 0.489 4.862 4.350 0.039 0.000 0.253 988 T C 0.635 175.292 174.700 -0.072 0.000 1.038 988 T CA 0.211 62.271 62.100 -0.066 0.000 0.962 988 T CB 0.616 69.453 68.868 -0.053 0.000 1.018 988 T HN 0.857 nan 8.240 nan 0.000 0.521 989 G N -0.433 108.260 108.800 -0.180 0.000 2.315 989 G HA2 0.477 4.460 3.960 0.039 0.000 0.294 989 G HA3 0.477 4.460 3.960 0.039 0.000 0.294 989 G C -2.367 172.306 174.900 -0.379 0.000 1.300 989 G CA -1.044 43.984 45.100 -0.120 0.000 0.843 989 G HN 0.180 nan 8.290 nan 0.000 0.527 990 Y N -1.333 118.955 120.300 -0.019 0.000 2.609 990 Y HA 0.764 5.337 4.550 0.038 0.000 0.342 990 Y C 0.149 175.942 175.900 -0.179 0.000 1.058 990 Y CA -0.904 57.127 58.100 -0.115 0.000 1.055 990 Y CB 2.497 40.821 38.460 -0.226 0.000 1.292 990 Y HN 0.468 nan 8.280 nan 0.000 0.476 991 I N 3.137 123.678 120.570 -0.049 0.000 2.466 991 I HA 0.422 4.615 4.170 0.039 0.000 0.289 991 I C -1.048 174.904 176.117 -0.275 0.000 1.026 991 I CA -0.537 60.640 61.300 -0.205 0.000 1.078 991 I CB 1.640 39.504 38.000 -0.227 0.000 1.249 991 I HN 0.376 nan 8.210 nan 0.000 0.429 992 I N 5.998 126.372 120.570 -0.326 0.000 2.392 992 I HA 0.349 4.542 4.170 0.039 0.000 0.295 992 I C -1.070 174.920 176.117 -0.212 0.000 0.985 992 I CA -0.548 60.663 61.300 -0.149 0.000 1.221 992 I CB 1.239 39.233 38.000 -0.010 0.000 1.366 992 I HN 0.378 nan 8.210 nan 0.000 0.467 993 Y N 5.507 125.927 120.300 0.199 0.000 2.409 993 Y HA 0.542 5.115 4.550 0.038 0.000 0.343 993 Y C -0.538 175.699 175.900 0.562 0.000 0.973 993 Y CA -0.803 57.463 58.100 0.276 0.000 1.064 993 Y CB 1.685 40.191 38.460 0.077 0.000 1.207 993 Y HN 0.432 nan 8.280 nan 0.000 0.452 994 Y N -0.582 120.036 120.300 0.530 0.000 2.562 994 Y HA 0.857 5.430 4.550 0.039 0.000 0.345 994 Y C -0.843 175.008 175.900 -0.082 0.000 1.045 994 Y CA -1.199 56.994 58.100 0.155 0.000 1.028 994 Y CB 2.091 40.345 38.460 -0.343 0.000 1.297 994 Y HN 0.524 nan 8.280 nan 0.000 0.463 995 S N -0.271 115.221 115.700 -0.346 0.000 2.588 995 S HA 0.429 4.923 4.470 0.039 0.000 0.269 995 S C -0.040 174.399 174.600 -0.268 0.000 1.157 995 S CA -0.136 57.712 58.200 -0.585 0.000 0.824 995 S CB 1.229 63.452 63.200 -1.628 0.000 1.126 995 S HN 1.205 nan 8.310 nan 0.000 0.464 996 T N -0.789 113.596 114.554 -0.282 0.000 3.086 996 T HA 0.277 4.650 4.350 0.039 0.000 0.250 996 T C -0.090 174.547 174.700 -0.106 0.000 1.074 996 T CA 0.248 62.182 62.100 -0.277 0.000 0.988 996 T CB -0.270 68.376 68.868 -0.370 0.000 0.988 996 T HN 0.456 nan 8.240 nan 0.000 0.530 997 D N 1.241 121.492 120.400 -0.247 0.000 2.440 997 D HA 0.350 5.013 4.640 0.039 0.000 0.252 997 D C 1.212 177.232 176.300 -0.466 0.000 1.180 997 D CA -0.728 53.106 54.000 -0.276 0.000 0.894 997 D CB 1.589 42.250 40.800 -0.231 0.000 1.111 997 D HN -0.056 nan 8.370 nan 0.000 0.544 998 V N 2.971 122.474 119.914 -0.684 0.000 2.546 998 V HA -0.183 3.960 4.120 0.039 0.000 0.254 998 V C 1.573 177.591 176.094 -0.127 0.000 1.076 998 V CA 1.309 63.229 62.300 -0.634 0.000 1.087 998 V CB -0.596 30.706 31.823 -0.867 0.000 0.674 998 V HN 0.579 nan 8.190 nan 0.000 0.470 999 N N 0.628 119.245 118.700 -0.137 0.000 2.398 999 N HA 0.238 5.001 4.740 0.039 0.000 0.188 999 N C 0.844 176.367 175.510 0.022 0.000 1.122 999 N CA 0.703 53.735 53.050 -0.031 0.000 0.866 999 N CB 0.145 38.597 38.487 -0.057 0.000 0.970 999 N HN 0.572 nan 8.380 nan 0.000 0.462 1000 A N 1.376 124.200 122.820 0.007 0.000 2.531 1000 A HA 0.017 4.361 4.320 0.039 0.000 0.236 1000 A C 0.607 178.305 177.584 0.189 0.000 1.062 1000 A CA -0.026 52.022 52.037 0.018 0.000 0.760 1000 A CB 0.326 19.224 19.000 -0.171 0.000 0.995 1000 A HN 0.205 nan 8.150 nan 0.000 0.501 1001 E N 0.816 121.002 120.200 -0.023 0.000 2.408 1001 E HA 0.020 4.394 4.350 0.039 0.000 0.259 1001 E C 0.831 177.336 176.600 -0.158 0.000 1.110 1001 E CA -0.363 55.949 56.400 -0.147 0.000 0.929 1001 E CB 0.556 30.074 29.700 -0.304 0.000 0.971 1001 E HN 0.620 nan 8.360 nan 0.000 0.438 1002 I N 2.333 122.770 120.570 -0.223 0.000 2.208 1002 I HA -0.301 3.892 4.170 0.039 0.000 0.245 1002 I C 2.160 178.230 176.117 -0.077 0.000 1.097 1002 I CA 1.920 63.056 61.300 -0.273 0.000 1.363 1002 I CB -0.483 37.289 38.000 -0.379 0.000 1.051 1002 I HN 0.580 nan 8.210 nan 0.000 0.413 1003 H N -1.859 117.245 119.070 0.056 0.000 2.543 1003 H HA -0.026 4.553 4.556 0.039 0.000 0.286 1003 H C 1.183 176.582 175.328 0.118 0.000 1.037 1003 H CA 1.344 57.438 56.048 0.077 0.000 1.250 1003 H CB -0.783 29.003 29.762 0.041 0.000 1.373 1003 H HN 0.325 nan 8.280 nan 0.000 0.580 1004 D N -0.790 119.569 120.400 -0.069 0.000 2.360 1004 D HA 0.017 4.681 4.640 0.039 0.000 0.210 1004 D C -0.265 176.081 176.300 0.077 0.000 1.047 1004 D CA -0.053 53.964 54.000 0.029 0.000 0.854 1004 D CB -0.072 40.682 40.800 -0.077 0.000 0.936 1004 D HN 0.319 nan 8.370 nan 0.000 0.514 1005 W N 1.029 122.275 121.300 -0.090 0.000 2.161 1005 W HA 0.283 4.967 4.660 0.040 0.000 0.344 1005 W C 0.459 176.918 176.519 -0.099 0.000 1.262 1005 W CA -0.606 56.694 57.345 -0.074 0.000 1.270 1005 W CB 0.467 29.937 29.460 0.015 0.000 1.126 1005 W HN -0.412 nan 8.180 nan 0.000 0.598 1006 V N 4.387 124.221 119.914 -0.132 0.000 2.546 1006 V HA 0.228 4.371 4.120 0.039 0.000 0.284 1006 V C 0.220 176.208 176.094 -0.176 0.000 1.050 1006 V CA -0.779 61.331 62.300 -0.316 0.000 0.981 1006 V CB 0.500 31.791 31.823 -0.886 0.000 0.990 1006 V HN 0.242 nan 8.190 nan 0.000 0.474 1007 I N 4.281 124.802 120.570 -0.082 0.000 2.359 1007 I HA 0.414 4.607 4.170 0.039 0.000 0.294 1007 I C 0.078 176.157 176.117 -0.063 0.000 0.987 1007 I CA -0.238 60.975 61.300 -0.146 0.000 1.225 1007 I CB 1.162 39.087 38.000 -0.125 0.000 1.366 1007 I HN 0.508 nan 8.210 nan 0.000 0.466 1008 E N 7.896 128.043 120.200 -0.089 0.000 2.331 1008 E HA 0.308 4.681 4.350 0.039 0.000 0.243 1008 E C -2.495 174.004 176.600 -0.169 0.000 0.925 1008 E CA -1.670 54.732 56.400 0.004 0.000 0.760 1008 E CB 1.810 31.631 29.700 0.202 0.000 1.254 1008 E HN 0.298 nan 8.360 nan 0.000 0.419 1009 P HA 0.179 nan 4.420 nan 0.000 0.278 1009 P C -0.232 176.940 177.300 -0.213 0.000 1.238 1009 P CA -0.412 62.591 63.100 -0.161 0.000 0.794 1009 P CB 1.435 33.083 31.700 -0.086 0.000 0.955 1010 V N 3.456 123.278 119.914 -0.153 0.000 2.444 1010 V HA 0.210 4.354 4.120 0.039 0.000 0.294 1010 V C 0.523 176.653 176.094 0.060 0.000 1.022 1010 V CA -0.915 61.341 62.300 -0.073 0.000 0.850 1010 V CB 1.793 33.645 31.823 0.049 0.000 0.992 1010 V HN 0.458 nan 8.190 nan 0.000 0.426 1011 V N 2.518 122.473 119.914 0.068 0.000 2.465 1011 V HA 1.017 5.161 4.120 0.039 0.000 0.279 1011 V C 0.571 176.724 176.094 0.099 0.000 1.045 1011 V CA 0.423 62.762 62.300 0.066 0.000 0.938 1011 V CB 0.402 32.253 31.823 0.048 0.000 0.986 1011 V HN 1.786 nan 8.190 nan 0.000 0.467 1012 G N 3.870 112.719 108.800 0.081 0.000 2.756 1012 G HA2 -0.232 3.752 3.960 0.039 0.000 0.678 1012 G HA3 -0.232 3.752 3.960 0.039 0.000 0.678 1012 G C -0.274 174.727 174.900 0.167 0.000 1.349 1012 G CA 0.024 45.179 45.100 0.092 0.000 0.847 1012 G HN 1.673 nan 8.290 nan 0.000 0.548 1013 N N 0.417 119.213 118.700 0.159 0.000 3.259 1013 N HA 0.245 5.008 4.740 0.039 0.000 0.308 1013 N C 0.817 176.486 175.510 0.264 0.000 1.334 1013 N CA 0.093 53.312 53.050 0.280 0.000 1.202 1013 N CB -0.210 38.386 38.487 0.181 0.000 1.485 1013 N HN 0.605 nan 8.380 nan 0.000 0.549 1014 R N 0.183 120.851 120.500 0.280 0.000 2.560 1014 R HA 0.322 4.686 4.340 0.039 0.000 0.270 1014 R C 0.696 176.929 176.300 -0.112 0.000 1.074 1014 R CA -0.380 55.772 56.100 0.086 0.000 1.140 1014 R CB 1.027 31.395 30.300 0.114 0.000 1.073 1014 R HN 0.330 nan 8.270 nan 0.000 0.527 1015 L N 0.276 121.179 121.223 -0.533 0.000 2.959 1015 L HA 0.230 4.593 4.340 0.039 0.000 0.259 1015 L C 0.229 176.062 176.870 -1.728 0.000 1.185 1015 L CA 0.023 54.052 54.840 -1.352 0.000 0.998 1015 L CB 1.024 42.602 42.059 -0.801 0.000 1.337 1015 L HN 0.608 nan 8.230 nan 0.000 0.555 1016 T N -1.257 112.662 114.554 -1.057 0.000 2.894 1016 T HA 0.562 4.936 4.350 0.039 0.000 0.309 1016 T C -1.900 172.780 174.700 -0.034 0.000 1.208 1016 T CA -0.406 61.342 62.100 -0.587 0.000 1.016 1016 T CB 1.983 70.653 68.868 -0.329 0.000 1.192 1016 T HN 0.242 nan 8.240 nan 0.000 0.491 1017 H N 1.123 120.220 119.070 0.044 0.000 3.085 1017 H HA 0.499 5.079 4.556 0.039 0.000 0.356 1017 H C -1.284 174.061 175.328 0.029 0.000 1.178 1017 H CA -0.395 55.725 56.048 0.120 0.000 1.214 1017 H CB 1.653 31.587 29.762 0.288 0.000 1.881 1017 H HN 0.599 nan 8.280 nan 0.000 0.538 1018 Q N 3.678 123.133 119.800 -0.575 0.000 2.274 1018 Q HA 0.566 4.929 4.340 0.039 0.000 0.260 1018 Q C -0.568 175.159 176.000 -0.455 0.000 0.974 1018 Q CA -0.858 54.703 55.803 -0.402 0.000 0.876 1018 Q CB 2.675 31.245 28.738 -0.280 0.000 1.297 1018 Q HN 0.477 nan 8.270 nan 0.000 0.446 1019 I N 2.246 122.662 120.570 -0.257 0.000 2.466 1019 I HA 0.248 4.441 4.170 0.039 0.000 0.289 1019 I C -0.295 175.722 176.117 -0.167 0.000 1.026 1019 I CA -0.616 60.579 61.300 -0.176 0.000 1.078 1019 I CB 1.791 39.683 38.000 -0.179 0.000 1.249 1019 I HN 0.502 nan 8.210 nan 0.000 0.429 1020 Q N 4.386 124.125 119.800 -0.103 0.000 2.252 1020 Q HA 0.406 4.770 4.340 0.039 0.000 0.256 1020 Q C -0.351 175.623 176.000 -0.044 0.000 1.020 1020 Q CA -0.841 54.919 55.803 -0.073 0.000 0.913 1020 Q CB 1.099 29.812 28.738 -0.041 0.000 1.286 1020 Q HN 0.364 nan 8.270 nan 0.000 0.480 1021 E N -0.029 120.159 120.200 -0.020 0.000 2.476 1021 E HA -0.211 4.162 4.350 0.039 0.000 0.251 1021 E C -0.870 175.748 176.600 0.030 0.000 1.130 1021 E CA 0.654 57.063 56.400 0.015 0.000 0.736 1021 E CB -1.806 27.917 29.700 0.038 0.000 1.298 1021 E HN 0.470 nan 8.360 nan 0.000 0.400 1022 L N 0.347 121.560 121.223 -0.017 0.000 2.418 1022 L HA 0.207 4.570 4.340 0.039 0.000 0.265 1022 L C 1.165 178.117 176.870 0.136 0.000 1.143 1022 L CA -0.195 54.640 54.840 -0.010 0.000 0.809 1022 L CB 0.709 42.611 42.059 -0.262 0.000 1.124 1022 L HN -0.117 nan 8.230 nan 0.000 0.456 1023 T N 2.941 117.674 114.554 0.298 0.000 2.901 1023 T HA 0.294 4.667 4.350 0.039 0.000 0.301 1023 T C 0.352 175.177 174.700 0.209 0.000 1.012 1023 T CA -0.447 61.785 62.100 0.219 0.000 1.135 1023 T CB 0.440 69.421 68.868 0.189 0.000 0.936 1023 T HN 0.244 nan 8.240 nan 0.000 0.539 1024 L N 2.256 123.548 121.223 0.116 0.000 2.472 1024 L HA 0.181 4.545 4.340 0.039 0.000 0.260 1024 L C 1.170 178.076 176.870 0.060 0.000 1.209 1024 L CA -0.304 54.589 54.840 0.087 0.000 0.817 1024 L CB 0.015 42.105 42.059 0.051 0.000 1.106 1024 L HN 0.709 nan 8.230 nan 0.000 0.479 1025 D N 0.427 120.846 120.400 0.032 0.000 2.692 1025 D HA -0.171 4.493 4.640 0.039 0.000 0.233 1025 D C -0.751 175.536 176.300 -0.021 0.000 1.172 1025 D CA 0.830 54.825 54.000 -0.009 0.000 0.636 1025 D CB -0.484 40.308 40.800 -0.013 0.000 1.028 1025 D HN 0.621 nan 8.370 nan 0.000 0.419 1026 T N 0.680 115.235 114.554 0.001 0.000 2.886 1026 T HA 0.557 4.931 4.350 0.039 0.000 0.292 1026 T C -2.691 171.941 174.700 -0.113 0.000 1.012 1026 T CA -1.310 60.741 62.100 -0.082 0.000 0.982 1026 T CB 2.521 71.303 68.868 -0.143 0.000 1.018 1026 T HN -0.165 nan 8.240 nan 0.000 0.451 1027 P HA 0.429 nan 4.420 nan 0.000 0.282 1027 P C -1.274 175.784 177.300 -0.403 0.000 1.262 1027 P CA -0.268 62.689 63.100 -0.239 0.000 0.773 1027 P CB 0.262 31.840 31.700 -0.204 0.000 0.879 1028 Y N 2.117 122.243 120.300 -0.290 0.000 2.524 1028 Y HA 0.537 5.110 4.550 0.039 0.000 0.344 1028 Y C -0.238 175.287 175.900 -0.625 0.000 1.012 1028 Y CA -0.222 57.669 58.100 -0.347 0.000 1.068 1028 Y CB 1.644 40.041 38.460 -0.105 0.000 1.249 1028 Y HN 0.320 nan 8.280 nan 0.000 0.468 1029 Y N 1.663 121.904 120.300 -0.099 0.000 2.409 1029 Y HA 0.598 5.171 4.550 0.039 0.000 0.343 1029 Y C -1.297 174.571 175.900 -0.053 0.000 0.973 1029 Y CA -1.237 56.904 58.100 0.068 0.000 1.064 1029 Y CB 1.285 39.781 38.460 0.060 0.000 1.207 1029 Y HN 0.319 nan 8.280 nan 0.000 0.452 1030 F N 2.438 122.708 119.950 0.534 0.000 2.540 1030 F HA 0.640 5.190 4.527 0.039 0.000 0.317 1030 F C -0.420 175.607 175.800 0.379 0.000 1.104 1030 F CA -1.259 57.029 58.000 0.479 0.000 0.913 1030 F CB 2.083 41.242 39.000 0.266 0.000 1.170 1030 F HN 0.310 nan 8.300 nan 0.000 0.450 1031 K N 2.809 123.494 120.400 0.476 0.000 2.482 1031 K HA 0.921 5.264 4.320 0.039 0.000 0.257 1031 K C -1.684 175.027 176.600 0.184 0.000 0.969 1031 K CA -0.828 55.595 56.287 0.227 0.000 0.842 1031 K CB 3.036 35.549 32.500 0.021 0.000 1.359 1031 K HN 0.649 nan 8.250 nan 0.000 0.441 1032 I N 0.738 121.343 120.570 0.058 0.000 2.802 1032 I HA 0.271 4.464 4.170 0.039 0.000 0.298 1032 I C -1.155 174.964 176.117 0.003 0.000 1.176 1032 I CA -1.010 60.275 61.300 -0.026 0.000 1.025 1032 I CB 2.553 40.354 38.000 -0.331 0.000 1.243 1032 I HN 0.753 nan 8.210 nan 0.000 0.424 1033 Q N 3.609 123.441 119.800 0.054 0.000 2.423 1033 Q HA 0.888 5.252 4.340 0.039 0.000 0.278 1033 Q C -1.484 174.558 176.000 0.070 0.000 1.097 1033 Q CA -1.035 54.804 55.803 0.060 0.000 0.809 1033 Q CB 2.727 31.500 28.738 0.059 0.000 1.391 1033 Q HN 0.710 nan 8.270 nan 0.000 0.428 1034 A N 1.700 124.530 122.820 0.018 0.000 2.282 1034 A HA 0.725 5.068 4.320 0.039 0.000 0.319 1034 A C -0.766 176.694 177.584 -0.207 0.000 1.121 1034 A CA -0.749 51.164 52.037 -0.207 0.000 0.836 1034 A CB 1.212 20.124 19.000 -0.148 0.000 1.146 1034 A HN 0.760 nan 8.150 nan 0.000 0.494 1035 R N 0.788 121.101 120.500 -0.312 0.000 2.686 1035 R HA 0.471 4.835 4.340 0.039 0.000 0.286 1035 R C -0.825 175.379 176.300 -0.161 0.000 0.969 1035 R CA -0.375 55.617 56.100 -0.179 0.000 0.898 1035 R CB 1.299 31.512 30.300 -0.145 0.000 1.183 1035 R HN 1.116 nan 8.270 nan 0.000 0.456 1036 N N -0.522 118.120 118.700 -0.097 0.000 3.157 1036 N HA 0.071 4.835 4.740 0.039 0.000 0.291 1036 N C 0.251 175.732 175.510 -0.049 0.000 1.515 1036 N CA -0.596 52.413 53.050 -0.069 0.000 0.807 1036 N CB 1.389 39.846 38.487 -0.049 0.000 1.672 1036 N HN 0.474 nan 8.380 nan 0.000 0.592 1037 S N -0.460 115.219 115.700 -0.035 0.000 2.440 1037 S HA -0.110 4.383 4.470 0.039 0.000 0.238 1037 S C 1.095 175.674 174.600 -0.036 0.000 1.010 1037 S CA 0.710 58.891 58.200 -0.032 0.000 0.972 1037 S CB -0.314 62.870 63.200 -0.026 0.000 0.774 1037 S HN 0.458 nan 8.310 nan 0.000 0.501 1038 K N 1.514 121.893 120.400 -0.035 0.000 2.426 1038 K HA 0.388 4.732 4.320 0.039 0.000 0.193 1038 K C 1.256 177.832 176.600 -0.040 0.000 1.028 1038 K CA 0.677 56.941 56.287 -0.038 0.000 1.047 1038 K CB 0.007 32.486 32.500 -0.035 0.000 0.821 1038 K HN 0.600 nan 8.250 nan 0.000 0.513 1039 G N 0.603 109.378 108.800 -0.041 0.000 2.298 1039 G HA2 -0.085 3.898 3.960 0.039 0.000 0.309 1039 G HA3 -0.085 3.898 3.960 0.039 0.000 0.309 1039 G C -1.170 173.703 174.900 -0.045 0.000 1.279 1039 G CA -0.942 44.134 45.100 -0.039 0.000 1.042 1039 G HN -0.103 nan 8.290 nan 0.000 0.480 1040 M N 1.215 120.793 119.600 -0.037 0.000 2.277 1040 M HA 0.575 5.078 4.480 0.039 0.000 0.350 1040 M C 1.095 177.373 176.300 -0.037 0.000 1.180 1040 M CA -0.149 55.129 55.300 -0.036 0.000 1.103 1040 M CB 0.326 32.917 32.600 -0.015 0.000 1.577 1040 M HN 1.099 nan 8.290 nan 0.000 0.459 1041 G N 2.600 111.379 108.800 -0.036 0.000 2.532 1041 G HA2 0.691 4.675 3.960 0.039 0.000 0.291 1041 G HA3 0.691 4.675 3.960 0.039 0.000 0.291 1041 G C -2.623 172.261 174.900 -0.027 0.000 1.349 1041 G CA -1.007 44.076 45.100 -0.027 0.000 1.038 1041 G HN 0.457 nan 8.290 nan 0.000 0.518 1042 P HA 0.176 nan 4.420 nan 0.000 0.274 1042 P C -0.199 177.081 177.300 -0.035 0.000 1.237 1042 P CA -0.204 62.874 63.100 -0.037 0.000 0.793 1042 P CB 0.859 32.543 31.700 -0.027 0.000 0.977 1043 M N 0.927 120.485 119.600 -0.071 0.000 2.242 1043 M HA 0.142 4.646 4.480 0.039 0.000 0.344 1043 M C 1.145 177.420 176.300 -0.041 0.000 1.140 1043 M CA 0.081 55.334 55.300 -0.078 0.000 1.160 1043 M CB 0.266 32.759 32.600 -0.179 0.000 1.491 1043 M HN 0.409 nan 8.290 nan 0.000 0.459 1044 S N 1.450 117.142 115.700 -0.013 0.000 2.614 1044 S HA 0.271 4.764 4.470 0.039 0.000 0.265 1044 S C 0.011 174.623 174.600 0.021 0.000 1.303 1044 S CA -0.823 57.388 58.200 0.018 0.000 1.000 1044 S CB 0.917 64.140 63.200 0.039 0.000 0.935 1044 S HN 0.539 nan 8.310 nan 0.000 0.551 1045 E N 0.948 121.176 120.200 0.046 0.000 2.360 1045 E HA 0.354 4.728 4.350 0.039 0.000 0.269 1045 E C 0.406 177.079 176.600 0.122 0.000 1.022 1045 E CA -0.020 56.417 56.400 0.062 0.000 0.887 1045 E CB 0.774 30.515 29.700 0.068 0.000 0.990 1045 E HN 0.816 nan 8.360 nan 0.000 0.426 1046 A N 3.011 125.927 122.820 0.160 0.000 2.565 1046 A HA 0.111 4.455 4.320 0.039 0.000 0.237 1046 A C 0.082 177.865 177.584 0.331 0.000 1.053 1046 A CA -0.127 52.092 52.037 0.303 0.000 0.755 1046 A CB 0.295 19.548 19.000 0.422 0.000 0.980 1046 A HN 0.337 nan 8.150 nan 0.000 0.506 1047 V N 3.684 123.832 119.914 0.390 0.000 2.435 1047 V HA 0.309 4.453 4.120 0.039 0.000 0.290 1047 V C 0.320 176.677 176.094 0.439 0.000 1.030 1047 V CA -0.397 62.111 62.300 0.347 0.000 0.881 1047 V CB 1.402 33.389 31.823 0.275 0.000 0.983 1047 V HN 1.016 nan 8.190 nan 0.000 0.445 1048 Q N 3.731 123.728 119.800 0.328 0.000 2.241 1048 Q HA 0.619 4.982 4.340 0.039 0.000 0.254 1048 Q C -1.660 174.496 176.000 0.261 0.000 0.917 1048 Q CA -0.472 55.437 55.803 0.176 0.000 0.919 1048 Q CB 1.545 30.336 28.738 0.088 0.000 1.237 1048 Q HN 0.672 nan 8.270 nan 0.000 0.434 1049 F N 2.739 122.745 119.950 0.094 0.000 2.604 1049 F HA 0.421 4.971 4.527 0.039 0.000 0.316 1049 F C -1.593 174.274 175.800 0.112 0.000 1.136 1049 F CA -0.770 57.292 58.000 0.103 0.000 0.989 1049 F CB 1.448 40.498 39.000 0.084 0.000 1.258 1049 F HN 0.495 nan 8.300 nan 0.000 0.451 1050 R N 4.238 124.318 120.500 -0.700 0.000 2.255 1050 R HA 0.404 4.767 4.340 0.039 0.000 0.326 1050 R C -0.476 175.425 176.300 -0.666 0.000 0.986 1050 R CA -0.295 55.525 56.100 -0.467 0.000 0.847 1050 R CB 1.174 31.285 30.300 -0.315 0.000 1.111 1050 R HN 0.846 nan 8.270 nan 0.000 0.452 1051 T N 3.213 117.677 114.554 -0.151 0.000 2.932 1051 T HA 0.198 4.572 4.350 0.039 0.000 0.312 1051 T C -1.915 172.745 174.700 -0.066 0.000 1.071 1051 T CA -1.182 60.924 62.100 0.010 0.000 1.128 1051 T CB 0.826 69.814 68.868 0.200 0.000 0.984 1051 T HN 0.435 nan 8.240 nan 0.000 0.549 1052 P HA 0.000 nan 4.420 nan 0.000 0.216 1052 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 1052 P CB 0.000 31.710 31.700 0.017 0.000 0.726