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 1tl7_1_B DATA FIRST_RESID 879 DATA SEQUENCE HQSYDCVCVM FASIPDFKEF YTESDVNKEG LECLRLLNEI IADFDDLLSK DATA SEQUENCE PKFSGVEKIK TIGSTYMAAT GLSAIXXXXX XXXXXRQYMH IGTMVEFAYA DATA SEQUENCE LVGKLDAINK HSFNDFKLRV GINHGPVIAG VIGAQKPQYD IWGNTVNVAS DATA SEQUENCE RMDSTGVLDK IQVTEETSLI LQTLGYTCTC RGIINVKGKG DLKTYFVNT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 879 H HA 0.000 nan 4.556 nan 0.000 0.296 879 H C 0.000 175.385 175.328 0.096 0.000 0.993 879 H CA 0.000 56.122 56.048 0.123 0.000 1.023 879 H CB 0.000 29.866 29.762 0.173 0.000 1.292 880 Q N 1.995 121.928 119.800 0.222 0.000 2.286 880 Q HA 0.703 5.043 4.340 -0.000 0.000 0.250 880 Q C -0.716 175.308 176.000 0.040 0.000 1.021 880 Q CA -0.852 54.990 55.803 0.065 0.000 0.930 880 Q CB 2.227 30.934 28.738 -0.052 0.000 1.266 880 Q HN 0.687 nan 8.270 nan 0.000 0.491 881 S N -0.873 114.785 115.700 -0.070 0.000 2.648 881 S HA 0.703 5.173 4.470 -0.000 0.000 0.305 881 S C -1.262 173.235 174.600 -0.171 0.000 1.094 881 S CA -0.600 57.609 58.200 0.015 0.000 0.983 881 S CB 0.823 64.040 63.200 0.029 0.000 1.101 881 S HN 0.573 nan 8.310 nan 0.000 0.514 882 Y N -0.494 119.837 120.300 0.052 0.000 2.633 882 Y HA 0.490 5.040 4.550 -0.000 0.000 0.339 882 Y C 0.656 176.594 175.900 0.064 0.000 1.045 882 Y CA -1.104 57.031 58.100 0.059 0.000 1.098 882 Y CB 1.445 39.943 38.460 0.064 0.000 1.296 882 Y HN 0.671 nan 8.280 nan 0.000 0.494 883 D N -0.254 120.290 120.400 0.241 0.000 2.423 883 D HA 0.094 4.734 4.640 -0.000 0.000 0.208 883 D C -0.515 175.911 176.300 0.210 0.000 1.068 883 D CA 0.874 54.982 54.000 0.180 0.000 0.860 883 D CB 0.902 41.791 40.800 0.147 0.000 0.992 883 D HN 0.294 nan 8.370 nan 0.000 0.504 884 C N 1.589 121.045 119.300 0.261 0.000 2.982 884 C HA 0.463 4.923 4.460 -0.000 0.000 0.372 884 C C -1.303 173.869 174.990 0.303 0.000 1.061 884 C CA -0.431 58.761 59.018 0.290 0.000 1.309 884 C CB -0.373 27.595 27.740 0.380 0.000 1.766 884 C HN -0.133 nan 8.230 nan 0.000 0.504 885 V N 4.644 124.691 119.914 0.223 0.000 2.656 885 V HA 0.508 4.628 4.120 -0.000 0.000 0.307 885 V C 0.147 176.335 176.094 0.158 0.000 1.051 885 V CA -0.550 61.842 62.300 0.154 0.000 0.893 885 V CB 1.782 33.596 31.823 -0.015 0.000 0.999 885 V HN 0.878 nan 8.190 nan 0.000 0.426 886 C N 6.203 125.588 119.300 0.143 0.000 2.135 886 C HA 0.601 5.060 4.460 -0.000 0.000 0.345 886 C C 0.249 175.263 174.990 0.042 0.000 1.067 886 C CA -0.363 58.697 59.018 0.069 0.000 1.517 886 C CB -0.973 26.743 27.740 -0.040 0.000 1.923 886 C HN 0.686 nan 8.230 nan 0.000 0.466 887 V N 7.819 127.765 119.914 0.053 0.000 2.686 887 V HA 0.344 4.463 4.120 -0.000 0.000 0.295 887 V C 0.359 176.500 176.094 0.078 0.000 1.055 887 V CA 0.178 62.501 62.300 0.037 0.000 1.050 887 V CB 1.402 33.274 31.823 0.081 0.000 0.984 887 V HN 0.872 nan 8.190 nan 0.000 0.482 888 M N 5.200 124.814 119.600 0.024 0.000 2.386 888 M HA 0.568 5.047 4.480 -0.000 0.000 0.293 888 M C -2.348 173.960 176.300 0.013 0.000 1.120 888 M CA -0.387 54.962 55.300 0.082 0.000 0.909 888 M CB 2.042 34.677 32.600 0.058 0.000 1.661 888 M HN 0.519 nan 8.290 nan 0.000 0.452 889 F N 2.740 122.703 119.950 0.022 0.000 2.507 889 F HA 0.772 5.299 4.527 -0.000 0.000 0.325 889 F C -0.120 175.704 175.800 0.040 0.000 1.116 889 F CA -0.466 57.553 58.000 0.031 0.000 0.930 889 F CB 2.301 41.307 39.000 0.010 0.000 1.146 889 F HN 0.642 nan 8.300 nan 0.000 0.447 890 A N 2.496 125.441 122.820 0.209 0.000 2.385 890 A HA 0.731 5.051 4.320 -0.000 0.000 0.290 890 A C -0.830 176.845 177.584 0.152 0.000 1.094 890 A CA -0.519 51.601 52.037 0.138 0.000 0.729 890 A CB 0.880 19.918 19.000 0.063 0.000 1.194 890 A HN 0.694 nan 8.150 nan 0.000 0.442 891 S N 1.251 117.022 115.700 0.118 0.000 2.677 891 S HA 0.837 5.307 4.470 -0.000 0.000 0.304 891 S C -0.505 174.135 174.600 0.067 0.000 1.108 891 S CA -0.680 57.579 58.200 0.097 0.000 0.944 891 S CB 1.332 64.594 63.200 0.105 0.000 1.127 891 S HN 0.569 nan 8.310 nan 0.000 0.511 892 I N 1.481 122.079 120.570 0.047 0.000 2.621 892 I HA 0.302 4.471 4.170 -0.000 0.000 0.276 892 I C -2.194 174.005 176.117 0.136 0.000 1.118 892 I CA -2.180 59.154 61.300 0.057 0.000 1.159 892 I CB 1.316 39.264 38.000 -0.087 0.000 1.357 892 I HN 0.424 nan 8.210 nan 0.000 0.513 893 P HA -0.224 nan 4.420 nan 0.000 0.217 893 P C 1.010 178.442 177.300 0.219 0.000 1.158 893 P CA 1.471 64.662 63.100 0.152 0.000 0.887 893 P CB 0.154 31.922 31.700 0.112 0.000 0.792 894 D N -2.240 118.322 120.400 0.270 0.000 2.357 894 D HA -0.176 4.464 4.640 -0.000 0.000 0.216 894 D C 1.521 178.140 176.300 0.530 0.000 0.973 894 D CA 0.788 55.003 54.000 0.359 0.000 0.912 894 D CB -0.413 40.627 40.800 0.399 0.000 0.900 894 D HN 0.208 nan 8.370 nan 0.000 0.501 895 F N 1.596 121.724 119.950 0.297 0.000 2.219 895 F HA -0.025 4.502 4.527 -0.000 0.000 0.294 895 F C 2.251 178.239 175.800 0.312 0.000 1.086 895 F CA 0.824 59.000 58.000 0.293 0.000 1.330 895 F CB 0.006 39.000 39.000 -0.010 0.000 1.047 895 F HN -0.274 nan 8.300 nan 0.000 0.495 896 K N 0.845 121.400 120.400 0.259 0.000 2.160 896 K HA -0.261 4.059 4.320 -0.000 0.000 0.206 896 K C 1.938 178.604 176.600 0.111 0.000 1.047 896 K CA 2.082 58.456 56.287 0.145 0.000 0.930 896 K CB -0.283 32.297 32.500 0.133 0.000 0.720 896 K HN 0.625 nan 8.250 nan 0.000 0.450 897 E N -0.661 119.620 120.200 0.135 0.000 2.076 897 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 897 E C 1.985 178.628 176.600 0.072 0.000 0.979 897 E CA 0.632 57.092 56.400 0.100 0.000 0.807 897 E CB -0.683 29.084 29.700 0.112 0.000 0.761 897 E HN 0.283 nan 8.360 nan 0.000 0.454 898 F N 1.620 121.551 119.950 -0.032 0.000 2.307 898 F HA -0.104 4.423 4.527 -0.000 0.000 0.301 898 F C 0.661 176.347 175.800 -0.190 0.000 1.076 898 F CA 0.479 58.425 58.000 -0.090 0.000 1.383 898 F CB -0.169 38.828 39.000 -0.005 0.000 1.055 898 F HN 0.007 nan 8.300 nan 0.000 0.526 899 Y N 2.027 122.104 120.300 -0.372 0.000 2.605 899 Y HA 0.228 4.778 4.550 0.000 0.000 0.336 899 Y C -0.425 175.307 175.900 -0.279 0.000 1.111 899 Y CA -0.168 57.712 58.100 -0.367 0.000 1.422 899 Y CB 0.024 38.339 38.460 -0.242 0.000 1.193 899 Y HN -0.140 nan 8.280 nan 0.000 0.526 900 T N 6.949 121.030 114.554 -0.789 0.000 2.840 900 T HA 0.209 4.559 4.350 -0.000 0.000 0.287 900 T C -0.690 173.618 174.700 -0.654 0.000 0.991 900 T CA -0.871 60.877 62.100 -0.587 0.000 0.964 900 T CB 0.789 69.390 68.868 -0.445 0.000 0.954 900 T HN 0.541 nan 8.240 nan 0.000 0.438 901 E N 2.866 122.774 120.200 -0.487 0.000 2.069 901 E HA 0.279 4.629 4.350 -0.000 0.000 0.254 901 E C 0.064 176.547 176.600 -0.194 0.000 1.088 901 E CA -0.370 55.829 56.400 -0.335 0.000 1.017 901 E CB 0.372 29.962 29.700 -0.184 0.000 1.226 901 E HN 0.660 nan 8.360 nan 0.000 0.458 902 S N 0.642 116.228 115.700 -0.190 0.000 2.593 902 S HA 0.220 4.690 4.470 -0.000 0.000 0.297 902 S C 0.761 175.305 174.600 -0.093 0.000 1.112 902 S CA -0.868 57.256 58.200 -0.126 0.000 1.043 902 S CB 1.798 64.921 63.200 -0.129 0.000 1.054 902 S HN 0.184 nan 8.310 nan 0.000 0.516 903 D N 1.283 121.644 120.400 -0.066 0.000 2.221 903 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 903 D C 1.935 178.209 176.300 -0.044 0.000 0.982 903 D CA 1.032 55.005 54.000 -0.046 0.000 0.857 903 D CB -0.232 40.547 40.800 -0.035 0.000 0.934 903 D HN 0.402 nan 8.370 nan 0.000 0.475 904 V N 2.214 122.097 119.914 -0.052 0.000 2.307 904 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 904 V C 1.444 177.512 176.094 -0.043 0.000 1.045 904 V CA 1.844 64.118 62.300 -0.044 0.000 1.024 904 V CB -0.731 31.062 31.823 -0.050 0.000 0.651 904 V HN 0.246 nan 8.190 nan 0.000 0.449 905 N N -0.424 118.237 118.700 -0.066 0.000 2.346 905 N HA 0.011 4.751 4.740 -0.000 0.000 0.225 905 N C 0.414 175.896 175.510 -0.047 0.000 1.144 905 N CA -0.186 52.828 53.050 -0.060 0.000 0.837 905 N CB -0.292 38.132 38.487 -0.105 0.000 1.069 905 N HN 0.243 nan 8.380 nan 0.000 0.487 906 K N 0.109 120.489 120.400 -0.034 0.000 3.016 906 K HA -0.249 4.071 4.320 -0.000 0.000 0.262 906 K C -0.658 175.929 176.600 -0.022 0.000 1.043 906 K CA 1.120 57.396 56.287 -0.018 0.000 0.761 906 K CB -2.062 30.439 32.500 0.003 0.000 1.230 906 K HN 0.619 nan 8.250 nan 0.000 0.485 907 E N -2.033 118.132 120.200 -0.059 0.000 2.267 907 E HA -0.115 4.235 4.350 -0.000 0.000 0.229 907 E C 0.739 177.278 176.600 -0.102 0.000 1.193 907 E CA 1.596 57.951 56.400 -0.076 0.000 0.695 907 E CB -1.880 27.810 29.700 -0.017 0.000 1.219 907 E HN 0.688 nan 8.360 nan 0.000 0.391 908 G N -0.851 107.803 108.800 -0.244 0.000 2.189 908 G HA2 -0.416 3.543 3.960 -0.000 0.000 0.267 908 G HA3 -0.416 3.543 3.960 -0.000 0.000 0.267 908 G C 0.951 175.894 174.900 0.071 0.000 0.975 908 G CA 0.681 45.564 45.100 -0.361 0.000 0.644 908 G HN 0.509 nan 8.290 nan 0.000 0.537 909 L N 0.975 122.236 121.223 0.064 0.000 1.994 909 L HA 0.079 4.419 4.340 -0.000 0.000 0.208 909 L C 2.569 179.513 176.870 0.124 0.000 1.071 909 L CA 2.945 57.850 54.840 0.109 0.000 0.745 909 L CB -0.415 41.683 42.059 0.066 0.000 0.892 909 L HN 0.266 nan 8.230 nan 0.000 0.431 910 E N -0.680 119.570 120.200 0.083 0.000 2.267 910 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 910 E C 2.268 178.989 176.600 0.202 0.000 0.998 910 E CA 1.382 57.849 56.400 0.112 0.000 0.830 910 E CB -0.817 28.926 29.700 0.072 0.000 0.751 910 E HN 0.627 nan 8.360 nan 0.000 0.491 911 C N 0.175 119.610 119.300 0.224 0.000 2.505 911 C HA 0.056 4.516 4.460 -0.000 0.000 0.279 911 C C 2.771 178.077 174.990 0.528 0.000 1.316 911 C CA -0.080 59.193 59.018 0.424 0.000 1.720 911 C CB -1.024 26.886 27.740 0.283 0.000 2.050 911 C HN 0.344 nan 8.230 nan 0.000 0.493 912 L N 0.774 122.242 121.223 0.408 0.000 2.131 912 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 912 L C 2.865 179.852 176.870 0.194 0.000 1.092 912 L CA 1.258 56.285 54.840 0.313 0.000 0.759 912 L CB -0.700 41.499 42.059 0.235 0.000 0.903 912 L HN 0.375 nan 8.230 nan 0.000 0.435 913 R N 0.440 121.048 120.500 0.180 0.000 2.092 913 R HA -0.169 4.171 4.340 -0.000 0.000 0.231 913 R C 2.240 178.606 176.300 0.110 0.000 1.119 913 R CA 1.192 57.363 56.100 0.118 0.000 0.970 913 R CB -0.111 30.254 30.300 0.108 0.000 0.864 913 R HN 0.229 nan 8.270 nan 0.000 0.440 914 L N 0.866 122.201 121.223 0.186 0.000 2.313 914 L HA -0.041 4.299 4.340 -0.000 0.000 0.214 914 L C 1.796 178.687 176.870 0.035 0.000 1.119 914 L CA 1.129 56.063 54.840 0.158 0.000 0.809 914 L CB -0.202 42.032 42.059 0.292 0.000 0.933 914 L HN 0.221 nan 8.230 nan 0.000 0.449 915 L N -0.236 121.005 121.223 0.031 0.000 2.127 915 L HA -0.025 4.314 4.340 -0.000 0.000 0.203 915 L C 2.186 178.921 176.870 -0.225 0.000 1.080 915 L CA 1.764 56.441 54.840 -0.272 0.000 0.768 915 L CB -1.101 40.755 42.059 -0.338 0.000 0.924 915 L HN 0.448 nan 8.230 nan 0.000 0.444 916 N N -0.385 118.261 118.700 -0.090 0.000 2.137 916 N HA -0.239 4.501 4.740 -0.000 0.000 0.190 916 N C 1.661 177.109 175.510 -0.103 0.000 1.017 916 N CA 1.654 54.658 53.050 -0.077 0.000 0.859 916 N CB -0.009 38.469 38.487 -0.016 0.000 1.002 916 N HN 0.390 nan 8.380 nan 0.000 0.428 917 E N 0.361 120.502 120.200 -0.098 0.000 2.028 917 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 917 E C 2.216 178.691 176.600 -0.208 0.000 0.988 917 E CA 0.803 57.142 56.400 -0.102 0.000 0.799 917 E CB -0.419 29.248 29.700 -0.055 0.000 0.755 917 E HN 0.524 nan 8.360 nan 0.000 0.447 918 I N 1.342 121.715 120.570 -0.328 0.000 2.118 918 I HA -0.299 3.870 4.170 -0.000 0.000 0.241 918 I C 2.314 177.923 176.117 -0.847 0.000 1.070 918 I CA 0.978 61.907 61.300 -0.618 0.000 1.327 918 I CB -0.373 37.189 38.000 -0.731 0.000 1.034 918 I HN 0.076 nan 8.210 nan 0.000 0.405 919 I N 1.091 121.329 120.570 -0.552 0.000 2.142 919 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 919 I C 2.929 178.970 176.117 -0.127 0.000 1.078 919 I CA 1.768 62.878 61.300 -0.316 0.000 1.343 919 I CB -1.841 36.084 38.000 -0.125 0.000 1.046 919 I HN 0.202 nan 8.210 nan 0.000 0.405 920 A N 0.949 123.706 122.820 -0.105 0.000 1.917 920 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 920 A C 1.984 179.564 177.584 -0.005 0.000 1.182 920 A CA 2.399 54.420 52.037 -0.027 0.000 0.633 920 A CB -0.846 18.135 19.000 -0.031 0.000 0.819 920 A HN 0.397 nan 8.150 nan 0.000 0.448 921 D N -0.856 119.507 120.400 -0.061 0.000 2.097 921 D HA -0.112 4.528 4.640 -0.000 0.000 0.195 921 D C 1.582 177.975 176.300 0.154 0.000 0.989 921 D CA 1.129 55.141 54.000 0.021 0.000 0.827 921 D CB -0.402 40.390 40.800 -0.012 0.000 0.966 921 D HN 0.423 nan 8.370 nan 0.000 0.456 922 F N 1.113 120.946 119.950 -0.194 0.000 2.234 922 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 922 F C 1.953 177.667 175.800 -0.142 0.000 1.087 922 F CA 0.674 58.461 58.000 -0.355 0.000 1.340 922 F CB -1.032 37.524 39.000 -0.740 0.000 1.031 922 F HN -0.061 nan 8.300 nan 0.000 0.500 923 D N -0.117 120.422 120.400 0.232 0.000 2.178 923 D HA -0.139 4.501 4.640 -0.000 0.000 0.202 923 D C 1.770 178.171 176.300 0.168 0.000 0.974 923 D CA 1.072 55.223 54.000 0.253 0.000 0.841 923 D CB -0.270 40.647 40.800 0.195 0.000 0.953 923 D HN 0.146 nan 8.370 nan 0.000 0.478 924 D N -0.056 120.415 120.400 0.118 0.000 2.263 924 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 924 D C 2.087 178.454 176.300 0.112 0.000 0.971 924 D CA 0.340 54.397 54.000 0.095 0.000 0.867 924 D CB 0.045 40.886 40.800 0.068 0.000 0.929 924 D HN 0.296 nan 8.370 nan 0.000 0.492 925 L N 0.317 121.604 121.223 0.105 0.000 2.056 925 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 925 L C 2.543 179.586 176.870 0.289 0.000 1.078 925 L CA 0.569 55.486 54.840 0.129 0.000 0.749 925 L CB -0.447 41.527 42.059 -0.142 0.000 0.901 925 L HN 0.028 nan 8.230 nan 0.000 0.433 926 L N -0.674 120.716 121.223 0.278 0.000 2.089 926 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 926 L C 1.953 178.931 176.870 0.179 0.000 1.079 926 L CA 1.076 56.046 54.840 0.216 0.000 0.758 926 L CB -0.689 41.456 42.059 0.144 0.000 0.891 926 L HN 0.195 nan 8.230 nan 0.000 0.433 927 S N -0.739 115.053 115.700 0.154 0.000 2.840 927 S HA 0.090 4.560 4.470 -0.000 0.000 0.235 927 S C 0.684 175.357 174.600 0.122 0.000 0.968 927 S CA 0.156 58.425 58.200 0.114 0.000 1.026 927 S CB -0.176 63.075 63.200 0.085 0.000 0.788 927 S HN 0.280 nan 8.310 nan 0.000 0.487 928 K N 1.281 121.789 120.400 0.181 0.000 2.520 928 K HA 0.298 4.618 4.320 -0.000 0.000 0.256 928 K C -1.725 174.925 176.600 0.084 0.000 1.033 928 K CA -1.864 54.515 56.287 0.154 0.000 1.007 928 K CB 0.109 32.765 32.500 0.259 0.000 1.330 928 K HN -0.152 nan 8.250 nan 0.000 0.507 929 P HA 0.009 nan 4.420 nan 0.000 0.221 929 P C 0.296 177.554 177.300 -0.070 0.000 1.152 929 P CA 0.976 64.064 63.100 -0.020 0.000 0.851 929 P CB 0.250 31.930 31.700 -0.034 0.000 0.833 930 K N -1.273 119.010 120.400 -0.194 0.000 2.314 930 K HA 0.110 4.430 4.320 -0.000 0.000 0.198 930 K C 0.570 176.992 176.600 -0.297 0.000 1.045 930 K CA 0.887 56.984 56.287 -0.316 0.000 0.988 930 K CB -0.497 31.696 32.500 -0.513 0.000 0.783 930 K HN 0.013 nan 8.250 nan 0.000 0.484 931 F N 2.526 122.529 119.950 0.088 0.000 2.668 931 F HA 0.174 4.701 4.527 -0.000 0.000 0.297 931 F C 1.296 177.115 175.800 0.033 0.000 1.124 931 F CA -0.687 57.371 58.000 0.098 0.000 1.353 931 F CB 0.336 39.472 39.000 0.227 0.000 0.992 931 F HN 0.043 nan 8.300 nan 0.000 0.524 932 S N -1.285 114.493 115.700 0.130 0.000 2.595 932 S HA 0.012 4.482 4.470 -0.000 0.000 0.235 932 S C 1.875 176.504 174.600 0.048 0.000 0.974 932 S CA 0.751 58.997 58.200 0.075 0.000 0.942 932 S CB -0.401 62.822 63.200 0.038 0.000 0.766 932 S HN 0.374 nan 8.310 nan 0.000 0.536 933 G N 0.412 109.247 108.800 0.059 0.000 3.377 933 G HA2 0.436 4.396 3.960 -0.000 0.000 0.257 933 G HA3 0.436 4.396 3.960 -0.000 0.000 0.257 933 G C -0.005 174.891 174.900 -0.006 0.000 1.038 933 G CA -0.234 44.883 45.100 0.028 0.000 0.809 933 G HN 0.383 nan 8.290 nan 0.000 0.526 934 V N 0.549 120.437 119.914 -0.043 0.000 2.607 934 V HA 0.464 4.584 4.120 -0.000 0.000 0.289 934 V C -0.333 175.654 176.094 -0.179 0.000 1.053 934 V CA -0.566 61.615 62.300 -0.198 0.000 0.996 934 V CB 1.714 33.226 31.823 -0.518 0.000 0.995 934 V HN 0.287 nan 8.190 nan 0.000 0.476 935 E N 3.327 123.413 120.200 -0.190 0.000 2.267 935 E HA 0.248 4.598 4.350 -0.000 0.000 0.248 935 E C -0.402 176.104 176.600 -0.157 0.000 0.899 935 E CA -0.543 55.776 56.400 -0.135 0.000 0.764 935 E CB 0.900 30.548 29.700 -0.087 0.000 1.227 935 E HN 0.512 nan 8.360 nan 0.000 0.421 936 K N 6.039 126.355 120.400 -0.140 0.000 2.412 936 K HA 0.053 4.373 4.320 -0.000 0.000 0.284 936 K C 0.401 176.893 176.600 -0.180 0.000 1.046 936 K CA -0.020 56.158 56.287 -0.181 0.000 0.999 936 K CB 0.412 32.833 32.500 -0.132 0.000 0.941 936 K HN 0.637 nan 8.250 nan 0.000 0.474 937 I N 3.239 123.664 120.570 -0.241 0.000 2.556 937 I HA -0.047 4.122 4.170 -0.000 0.000 0.251 937 I C 0.758 176.751 176.117 -0.208 0.000 1.105 937 I CA 1.121 62.306 61.300 -0.192 0.000 1.436 937 I CB -0.688 37.151 38.000 -0.268 0.000 1.139 937 I HN 0.708 nan 8.210 nan 0.000 0.438 938 K N 0.802 121.024 120.400 -0.297 0.000 2.772 938 K HA 0.267 4.587 4.320 -0.000 0.000 0.292 938 K C -1.195 175.209 176.600 -0.326 0.000 1.049 938 K CA -0.655 55.479 56.287 -0.255 0.000 0.846 938 K CB 1.326 33.710 32.500 -0.193 0.000 1.514 938 K HN -0.039 nan 8.250 nan 0.000 0.373 939 T N -0.441 113.969 114.554 -0.240 0.000 2.840 939 T HA 0.636 4.986 4.350 -0.000 0.000 0.287 939 T C -0.441 174.192 174.700 -0.112 0.000 0.991 939 T CA -0.799 61.175 62.100 -0.209 0.000 0.964 939 T CB 0.273 69.030 68.868 -0.185 0.000 0.954 939 T HN 0.441 nan 8.240 nan 0.000 0.438 940 I N 2.272 122.800 120.570 -0.069 0.000 2.355 940 I HA 0.742 4.912 4.170 -0.000 0.000 0.288 940 I C 1.194 177.309 176.117 -0.004 0.000 0.999 940 I CA -0.119 61.169 61.300 -0.020 0.000 1.163 940 I CB 0.668 38.683 38.000 0.025 0.000 1.316 940 I HN 1.106 nan 8.210 nan 0.000 0.454 941 G N 4.960 113.752 108.800 -0.013 0.000 2.622 941 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.307 941 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.307 941 G C 0.798 175.677 174.900 -0.035 0.000 1.226 941 G CA 0.744 45.841 45.100 -0.005 0.000 0.997 941 G HN 1.128 nan 8.290 nan 0.000 0.551 942 S N -0.548 115.138 115.700 -0.023 0.000 2.556 942 S HA 0.404 4.874 4.470 -0.000 0.000 0.216 942 S C 0.822 175.390 174.600 -0.053 0.000 0.970 942 S CA 1.200 59.324 58.200 -0.127 0.000 0.912 942 S CB 0.131 63.258 63.200 -0.122 0.000 0.790 942 S HN 1.013 nan 8.310 nan 0.000 0.504 943 T N 2.414 116.980 114.554 0.020 0.000 2.817 943 T HA 0.342 4.692 4.350 -0.000 0.000 0.293 943 T C -1.088 173.661 174.700 0.082 0.000 0.964 943 T CA -0.213 61.939 62.100 0.087 0.000 1.085 943 T CB 0.488 69.439 68.868 0.137 0.000 0.921 943 T HN 0.328 nan 8.240 nan 0.000 0.502 944 Y N 3.294 123.596 120.300 0.003 0.000 2.326 944 Y HA 0.489 5.039 4.550 -0.000 0.000 0.337 944 Y C 0.061 175.883 175.900 -0.131 0.000 1.023 944 Y CA -0.853 57.239 58.100 -0.014 0.000 1.143 944 Y CB 1.056 39.580 38.460 0.108 0.000 1.183 944 Y HN 0.529 nan 8.280 nan 0.000 0.485 945 M N 6.374 125.736 119.600 -0.397 0.000 2.018 945 M HA 0.676 5.156 4.480 -0.000 0.000 0.311 945 M C -1.578 174.460 176.300 -0.437 0.000 0.928 945 M CA -0.326 54.641 55.300 -0.554 0.000 0.911 945 M CB 0.270 32.416 32.600 -0.757 0.000 1.447 945 M HN 0.751 nan 8.290 nan 0.000 0.407 946 A N 3.597 126.257 122.820 -0.267 0.000 2.346 946 A HA 1.055 5.375 4.320 -0.000 0.000 0.313 946 A C -1.243 176.214 177.584 -0.212 0.000 1.140 946 A CA -0.520 51.385 52.037 -0.220 0.000 0.826 946 A CB 1.607 20.507 19.000 -0.166 0.000 1.332 946 A HN 0.922 nan 8.150 nan 0.000 0.457 947 A N -0.246 122.461 122.820 -0.189 0.000 2.574 947 A HA 0.827 5.147 4.320 -0.000 0.000 0.297 947 A C -0.475 177.047 177.584 -0.103 0.000 1.062 947 A CA 0.114 52.072 52.037 -0.131 0.000 0.686 947 A CB 1.285 20.201 19.000 -0.140 0.000 1.285 947 A HN 1.978 nan 8.150 nan 0.000 0.403 948 T N -1.544 112.993 114.554 -0.028 0.000 2.881 948 T HA 0.693 5.043 4.350 -0.000 0.000 0.290 948 T C 0.538 175.330 174.700 0.154 0.000 1.000 948 T CA 0.156 62.279 62.100 0.039 0.000 0.978 948 T CB 1.346 70.264 68.868 0.083 0.000 0.997 948 T HN 2.565 nan 8.240 nan 0.000 0.443 949 G N 1.561 110.387 108.800 0.042 0.000 2.205 949 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.180 949 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.180 949 G C 0.588 175.405 174.900 -0.139 0.000 1.004 949 G CA 0.002 45.054 45.100 -0.079 0.000 0.670 949 G HN 0.739 nan 8.290 nan 0.000 0.496 950 L N 0.976 122.087 121.223 -0.186 0.000 2.313 950 L HA 0.156 4.496 4.340 -0.000 0.000 0.214 950 L C 1.750 178.578 176.870 -0.070 0.000 1.119 950 L CA 1.035 55.667 54.840 -0.347 0.000 0.809 950 L CB 0.104 41.990 42.059 -0.289 0.000 0.933 950 L HN 0.213 nan 8.230 nan 0.000 0.449 951 S N 0.906 116.586 115.700 -0.034 0.000 3.456 951 S HA 0.489 4.959 4.470 -0.000 0.000 0.229 951 S C 0.201 174.822 174.600 0.035 0.000 1.416 951 S CA -0.033 58.174 58.200 0.011 0.000 1.197 951 S CB -0.354 62.839 63.200 -0.013 0.000 1.201 951 S HN 0.373 nan 8.310 nan 0.000 0.479 952 A N 0.621 123.511 122.820 0.117 0.000 2.586 952 A HA 0.711 5.031 4.320 -0.000 0.000 0.290 952 A C -0.540 177.153 177.584 0.181 0.000 1.086 952 A CA -0.940 51.161 52.037 0.107 0.000 0.665 952 A CB 0.453 19.482 19.000 0.048 0.000 1.279 952 A HN 0.255 nan 8.150 nan 0.000 0.423 965 Q N -0.759 118.950 119.800 -0.151 0.000 2.376 965 Q HA 0.144 4.484 4.340 -0.000 0.000 0.206 965 Q C -0.429 175.462 176.000 -0.182 0.000 0.921 965 Q CA 0.703 56.342 55.803 -0.274 0.000 0.911 965 Q CB 0.572 28.991 28.738 -0.531 0.000 1.032 965 Q HN 0.400 nan 8.270 nan 0.000 0.510 966 Y N -0.449 119.926 120.300 0.124 0.000 2.557 966 Y HA 0.231 4.781 4.550 -0.000 0.000 0.352 966 Y C 0.636 176.539 175.900 0.005 0.000 0.918 966 Y CA -0.337 57.810 58.100 0.079 0.000 1.232 966 Y CB 0.031 38.439 38.460 -0.087 0.000 1.235 966 Y HN 0.131 nan 8.280 nan 0.000 0.596 967 M N 0.218 119.983 119.600 0.276 0.000 2.288 967 M HA -0.114 4.366 4.480 -0.000 0.000 0.266 967 M C 2.173 178.578 176.300 0.175 0.000 1.072 967 M CA 1.545 56.946 55.300 0.168 0.000 1.132 967 M CB -0.041 32.636 32.600 0.128 0.000 1.386 967 M HN 0.559 nan 8.290 nan 0.000 0.432 968 H N -0.064 119.062 119.070 0.092 0.000 2.489 968 H HA -0.079 4.477 4.556 -0.000 0.000 0.293 968 H C 1.802 177.179 175.328 0.082 0.000 1.066 968 H CA 0.975 57.072 56.048 0.081 0.000 1.305 968 H CB -0.925 28.877 29.762 0.067 0.000 1.386 968 H HN 0.349 nan 8.280 nan 0.000 0.551 969 I N 1.609 121.927 120.570 -0.420 0.000 2.163 969 I HA -0.096 4.074 4.170 -0.000 0.000 0.240 969 I C 2.857 178.953 176.117 -0.035 0.000 1.081 969 I CA 1.408 62.524 61.300 -0.306 0.000 1.353 969 I CB -1.515 36.265 38.000 -0.367 0.000 1.054 969 I HN 0.409 nan 8.210 nan 0.000 0.407 970 G N -0.152 108.689 108.800 0.068 0.000 2.471 970 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.219 970 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.219 970 G C 1.662 176.701 174.900 0.231 0.000 1.125 970 G CA 1.082 46.323 45.100 0.236 0.000 0.775 970 G HN 0.319 nan 8.290 nan 0.000 0.548 971 T N 0.843 115.503 114.554 0.177 0.000 2.770 971 T HA -0.102 4.247 4.350 -0.000 0.000 0.263 971 T C 2.291 177.159 174.700 0.280 0.000 1.039 971 T CA 1.359 63.600 62.100 0.234 0.000 1.142 971 T CB -0.170 68.818 68.868 0.200 0.000 0.868 971 T HN 0.219 nan 8.240 nan 0.000 0.435 972 M N 1.198 120.898 119.600 0.167 0.000 2.202 972 M HA -0.042 4.438 4.480 -0.000 0.000 0.262 972 M C 1.925 178.322 176.300 0.161 0.000 1.063 972 M CA 1.163 56.544 55.300 0.135 0.000 1.097 972 M CB -0.506 32.124 32.600 0.050 0.000 1.382 972 M HN 0.050 nan 8.290 nan 0.000 0.413 973 V N -0.255 119.742 119.914 0.139 0.000 2.283 973 V HA -0.186 3.933 4.120 -0.000 0.000 0.243 973 V C 2.333 178.548 176.094 0.202 0.000 1.039 973 V CA 1.631 63.981 62.300 0.083 0.000 1.016 973 V CB -0.792 31.039 31.823 0.014 0.000 0.650 973 V HN 0.358 nan 8.190 nan 0.000 0.449 974 E N -0.411 120.003 120.200 0.357 0.000 2.267 974 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 974 E C 1.869 178.758 176.600 0.480 0.000 0.998 974 E CA 1.244 57.933 56.400 0.481 0.000 0.830 974 E CB -0.329 29.651 29.700 0.467 0.000 0.751 974 E HN 0.649 nan 8.360 nan 0.000 0.491 975 F N 0.571 120.616 119.950 0.158 0.000 2.367 975 F HA 0.041 4.568 4.527 0.000 0.000 0.298 975 F C 2.074 177.676 175.800 -0.331 0.000 1.094 975 F CA 0.833 58.629 58.000 -0.339 0.000 1.409 975 F CB -0.073 38.730 39.000 -0.328 0.000 1.064 975 F HN -0.025 nan 8.300 nan 0.000 0.528 976 A N -0.330 122.393 122.820 -0.161 0.000 1.855 976 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 976 A C 1.965 179.295 177.584 -0.424 0.000 1.191 976 A CA 1.683 53.522 52.037 -0.331 0.000 0.613 976 A CB -1.546 17.268 19.000 -0.310 0.000 0.829 976 A HN 0.442 nan 8.150 nan 0.000 0.442 977 Y N 0.227 120.416 120.300 -0.184 0.000 2.193 977 Y HA -0.190 4.360 4.550 -0.000 0.000 0.285 977 Y C 2.904 178.654 175.900 -0.251 0.000 1.166 977 Y CA 0.849 58.854 58.100 -0.158 0.000 1.181 977 Y CB -0.701 37.732 38.460 -0.045 0.000 0.976 977 Y HN 0.349 nan 8.280 nan 0.000 0.520 978 A N 0.153 122.837 122.820 -0.226 0.000 1.845 978 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 978 A C 2.317 179.517 177.584 -0.640 0.000 1.195 978 A CA 1.736 53.523 52.037 -0.417 0.000 0.616 978 A CB -1.157 17.362 19.000 -0.801 0.000 0.832 978 A HN 0.441 nan 8.150 nan 0.000 0.443 979 L N -0.349 120.277 121.223 -0.996 0.000 2.013 979 L HA -0.232 4.107 4.340 -0.000 0.000 0.212 979 L C 2.576 178.925 176.870 -0.869 0.000 1.073 979 L CA 1.586 55.613 54.840 -1.354 0.000 0.753 979 L CB -0.816 40.398 42.059 -1.410 0.000 0.890 979 L HN 0.287 nan 8.230 nan 0.000 0.432 980 V N 0.137 119.752 119.914 -0.498 0.000 2.270 980 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 980 V C 2.678 178.682 176.094 -0.150 0.000 1.043 980 V CA 1.975 64.128 62.300 -0.245 0.000 1.014 980 V CB -1.371 30.354 31.823 -0.164 0.000 0.645 980 V HN 0.569 nan 8.190 nan 0.000 0.447 981 G N -0.464 108.253 108.800 -0.138 0.000 2.475 981 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 981 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 981 G C 1.666 176.516 174.900 -0.084 0.000 1.125 981 G CA 0.827 45.879 45.100 -0.081 0.000 0.755 981 G HN 0.444 nan 8.290 nan 0.000 0.565 982 K N -0.704 119.616 120.400 -0.132 0.000 2.228 982 K HA 0.136 4.456 4.320 -0.000 0.000 0.202 982 K C 2.288 178.948 176.600 0.099 0.000 1.051 982 K CA 0.312 56.583 56.287 -0.027 0.000 0.960 982 K CB -0.068 32.411 32.500 -0.035 0.000 0.743 982 K HN 0.320 nan 8.250 nan 0.000 0.458 983 L N 1.549 122.831 121.223 0.098 0.000 2.131 983 L HA -0.073 4.267 4.340 -0.000 0.000 0.206 983 L C 1.177 178.087 176.870 0.067 0.000 1.087 983 L CA 1.784 56.721 54.840 0.160 0.000 0.767 983 L CB -0.068 42.096 42.059 0.174 0.000 0.917 983 L HN 0.034 nan 8.230 nan 0.000 0.441 984 D N -0.294 120.114 120.400 0.013 0.000 2.363 984 D HA 0.008 4.647 4.640 -0.000 0.000 0.220 984 D C 1.913 178.176 176.300 -0.062 0.000 0.994 984 D CA 0.945 54.936 54.000 -0.016 0.000 0.890 984 D CB 0.350 41.135 40.800 -0.025 0.000 0.906 984 D HN 0.515 nan 8.370 nan 0.000 0.530 985 A N 0.595 123.376 122.820 -0.065 0.000 1.911 985 A HA 0.022 4.342 4.320 -0.000 0.000 0.212 985 A C 2.234 179.716 177.584 -0.170 0.000 1.189 985 A CA 0.196 52.151 52.037 -0.136 0.000 0.639 985 A CB -0.316 18.631 19.000 -0.089 0.000 0.839 985 A HN 0.086 nan 8.150 nan 0.000 0.449 986 I N 0.596 121.129 120.570 -0.061 0.000 2.179 986 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 986 I C 2.115 178.207 176.117 -0.042 0.000 1.088 986 I CA 1.255 62.540 61.300 -0.025 0.000 1.357 986 I CB -0.593 37.412 38.000 0.008 0.000 1.051 986 I HN 0.289 nan 8.210 nan 0.000 0.409 987 N N 1.200 119.886 118.700 -0.023 0.000 2.061 987 N HA -0.259 4.481 4.740 -0.000 0.000 0.193 987 N C 1.830 177.247 175.510 -0.154 0.000 1.030 987 N CA 1.460 54.475 53.050 -0.057 0.000 0.856 987 N CB -0.453 38.012 38.487 -0.037 0.000 1.023 987 N HN 0.250 nan 8.380 nan 0.000 0.424 988 K N 0.723 121.000 120.400 -0.204 0.000 2.113 988 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 988 K C 1.304 177.690 176.600 -0.356 0.000 1.047 988 K CA 1.534 57.650 56.287 -0.286 0.000 0.928 988 K CB -0.277 31.991 32.500 -0.387 0.000 0.716 988 K HN 0.526 nan 8.250 nan 0.000 0.446 989 H N -1.971 116.918 119.070 -0.301 0.000 2.551 989 H HA 0.161 4.717 4.556 -0.000 0.000 0.271 989 H C 0.517 175.587 175.328 -0.430 0.000 0.984 989 H CA 0.353 56.169 56.048 -0.386 0.000 1.164 989 H CB 0.560 30.211 29.762 -0.185 0.000 1.437 989 H HN 0.260 nan 8.280 nan 0.000 0.550 990 S N -0.545 115.005 115.700 -0.250 0.000 2.730 990 S HA 0.046 4.516 4.470 -0.000 0.000 0.244 990 S C 0.109 174.721 174.600 0.020 0.000 1.022 990 S CA -0.664 57.495 58.200 -0.069 0.000 1.014 990 S CB -0.484 62.737 63.200 0.035 0.000 0.963 990 S HN 0.267 nan 8.310 nan 0.000 0.540 991 F N 1.536 121.504 119.950 0.029 0.000 3.079 991 F HA -0.200 4.327 4.527 -0.000 0.000 0.274 991 F C 0.610 176.378 175.800 -0.052 0.000 0.940 991 F CA 0.592 58.592 58.000 0.001 0.000 0.932 991 F CB -2.260 36.753 39.000 0.021 0.000 0.891 991 F HN 0.461 nan 8.300 nan 0.000 0.722 992 N N 0.267 118.945 118.700 -0.036 0.000 2.653 992 N HA 0.423 5.163 4.740 -0.000 0.000 0.294 992 N C -0.868 174.499 175.510 -0.238 0.000 1.305 992 N CA -0.364 52.553 53.050 -0.223 0.000 0.827 992 N CB 1.915 40.103 38.487 -0.498 0.000 1.415 992 N HN 0.109 nan 8.380 nan 0.000 0.546 993 D N 0.445 120.629 120.400 -0.361 0.000 2.772 993 D HA 0.274 4.914 4.640 -0.000 0.000 0.326 993 D C -1.092 175.093 176.300 -0.192 0.000 1.207 993 D CA -0.317 53.564 54.000 -0.199 0.000 0.777 993 D CB -0.395 40.337 40.800 -0.112 0.000 1.169 993 D HN 0.174 nan 8.370 nan 0.000 0.506 994 F N 1.542 121.478 119.950 -0.023 0.000 2.459 994 F HA 0.403 4.930 4.527 -0.000 0.000 0.346 994 F C 0.938 176.736 175.800 -0.003 0.000 1.128 994 F CA -0.064 57.931 58.000 -0.009 0.000 1.268 994 F CB 0.822 39.808 39.000 -0.024 0.000 1.161 994 F HN -0.114 nan 8.300 nan 0.000 0.583 995 K N 3.243 123.795 120.400 0.254 0.000 2.443 995 K HA 0.436 4.756 4.320 -0.000 0.000 0.252 995 K C -1.298 175.360 176.600 0.096 0.000 0.933 995 K CA -0.902 55.458 56.287 0.121 0.000 0.792 995 K CB 2.622 35.165 32.500 0.072 0.000 1.185 995 K HN 0.423 nan 8.250 nan 0.000 0.425 996 L N 1.686 122.933 121.223 0.041 0.000 2.379 996 L HA 0.469 4.809 4.340 -0.000 0.000 0.269 996 L C -0.285 176.579 176.870 -0.010 0.000 1.084 996 L CA -0.057 54.791 54.840 0.014 0.000 0.802 996 L CB 0.857 42.894 42.059 -0.037 0.000 1.175 996 L HN 0.532 nan 8.230 nan 0.000 0.448 997 R N 2.078 122.581 120.500 0.005 0.000 2.561 997 R HA 0.758 5.098 4.340 -0.000 0.000 0.297 997 R C -1.705 174.603 176.300 0.012 0.000 0.969 997 R CA -0.679 55.421 56.100 0.001 0.000 0.879 997 R CB 1.840 32.156 30.300 0.027 0.000 1.178 997 R HN 0.525 nan 8.270 nan 0.000 0.445 998 V N 1.368 121.280 119.914 -0.004 0.000 2.769 998 V HA 0.759 4.878 4.120 -0.000 0.000 0.312 998 V C 0.124 176.252 176.094 0.058 0.000 1.061 998 V CA -0.905 61.405 62.300 0.016 0.000 0.931 998 V CB 2.081 33.870 31.823 -0.057 0.000 1.010 998 V HN 0.918 nan 8.190 nan 0.000 0.433 999 G N 3.415 112.274 108.800 0.097 0.000 2.805 999 G HA2 0.720 4.680 3.960 -0.000 0.000 0.283 999 G HA3 0.720 4.680 3.960 -0.000 0.000 0.283 999 G C -1.167 173.807 174.900 0.125 0.000 1.508 999 G CA -0.283 44.877 45.100 0.099 0.000 1.042 999 G HN 0.556 nan 8.290 nan 0.000 0.543 1000 I N 2.582 123.201 120.570 0.081 0.000 2.465 1000 I HA 0.530 4.700 4.170 -0.000 0.000 0.291 1000 I C -0.530 175.632 176.117 0.074 0.000 1.014 1000 I CA -0.933 60.415 61.300 0.080 0.000 1.093 1000 I CB 2.374 40.398 38.000 0.041 0.000 1.267 1000 I HN 0.482 nan 8.210 nan 0.000 0.431 1001 N N 4.759 123.513 118.700 0.090 0.000 2.859 1001 N HA 0.366 5.106 4.740 -0.000 0.000 0.250 1001 N C -1.762 173.810 175.510 0.104 0.000 1.341 1001 N CA -0.416 52.683 53.050 0.082 0.000 0.881 1001 N CB 2.173 40.665 38.487 0.009 0.000 1.516 1001 N HN 0.766 nan 8.380 nan 0.000 0.503 1002 H N -0.262 118.783 119.070 -0.043 0.000 3.471 1002 H HA 0.839 5.395 4.556 -0.000 0.000 0.318 1002 H C 0.181 175.488 175.328 -0.034 0.000 1.676 1002 H CA 0.042 56.063 56.048 -0.046 0.000 1.293 1002 H CB 1.130 30.830 29.762 -0.104 0.000 1.738 1002 H HN 0.907 nan 8.280 nan 0.000 0.690 1003 G N -0.192 108.567 108.800 -0.068 0.000 2.381 1003 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.672 1003 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.672 1003 G C -3.217 171.708 174.900 0.042 0.000 1.324 1003 G CA -0.600 44.450 45.100 -0.083 0.000 0.975 1003 G HN 0.656 nan 8.290 nan 0.000 0.593 1004 P HA 0.379 nan 4.420 nan 0.000 0.265 1004 P C 0.175 177.529 177.300 0.090 0.000 1.187 1004 P CA 0.781 63.939 63.100 0.097 0.000 0.766 1004 P CB 1.167 32.912 31.700 0.076 0.000 0.820 1005 V N 0.605 120.600 119.914 0.135 0.000 2.971 1005 V HA 0.525 4.645 4.120 -0.000 0.000 0.309 1005 V C -0.788 175.414 176.094 0.180 0.000 1.130 1005 V CA -1.130 61.239 62.300 0.114 0.000 0.964 1005 V CB 2.047 33.896 31.823 0.043 0.000 1.029 1005 V HN 0.143 nan 8.190 nan 0.000 0.427 1006 I N 4.214 124.883 120.570 0.164 0.000 2.307 1006 I HA 0.751 4.921 4.170 -0.000 0.000 0.287 1006 I C 0.862 177.103 176.117 0.207 0.000 1.054 1006 I CA 0.159 61.567 61.300 0.181 0.000 1.218 1006 I CB 0.995 39.068 38.000 0.121 0.000 1.398 1006 I HN 1.027 nan 8.210 nan 0.000 0.475 1007 A N 4.206 127.157 122.820 0.218 0.000 2.286 1007 A HA 0.955 5.274 4.320 -0.000 0.000 0.286 1007 A C 0.558 178.277 177.584 0.224 0.000 1.097 1007 A CA 0.451 52.550 52.037 0.103 0.000 0.821 1007 A CB 0.601 19.755 19.000 0.257 0.000 1.076 1007 A HN 0.893 nan 8.150 nan 0.000 0.490 1008 G N -1.568 107.318 108.800 0.144 0.000 2.368 1008 G HA2 0.489 4.449 3.960 -0.000 0.000 0.269 1008 G HA3 0.489 4.449 3.960 -0.000 0.000 0.269 1008 G C -1.523 173.623 174.900 0.410 0.000 1.291 1008 G CA 0.072 45.452 45.100 0.466 0.000 0.903 1008 G HN 1.444 nan 8.290 nan 0.000 0.483 1009 V N 0.430 120.658 119.914 0.523 0.000 2.876 1009 V HA 0.824 4.944 4.120 -0.000 0.000 0.312 1009 V C -0.235 176.088 176.094 0.383 0.000 1.085 1009 V CA -0.625 61.913 62.300 0.396 0.000 0.945 1009 V CB 1.797 33.783 31.823 0.272 0.000 1.017 1009 V HN 0.949 nan 8.190 nan 0.000 0.428 1010 I N 1.411 122.195 120.570 0.357 0.000 3.145 1010 I HA 0.903 5.073 4.170 -0.000 0.000 0.313 1010 I C 0.110 176.318 176.117 0.153 0.000 1.122 1010 I CA -0.000 61.439 61.300 0.231 0.000 0.987 1010 I CB 2.320 40.491 38.000 0.284 0.000 1.236 1010 I HN 1.002 nan 8.210 nan 0.000 0.453 1011 G N 3.068 111.923 108.800 0.093 0.000 3.307 1011 G HA2 0.057 4.017 3.960 -0.000 0.000 0.686 1011 G HA3 0.057 4.017 3.960 -0.000 0.000 0.686 1011 G C -0.040 174.890 174.900 0.050 0.000 0.983 1011 G CA -0.074 45.067 45.100 0.068 0.000 0.804 1011 G HN 1.190 nan 8.290 nan 0.000 0.531 1012 A N 1.953 124.792 122.820 0.032 0.000 1.911 1012 A HA 0.154 4.474 4.320 -0.000 0.000 0.212 1012 A C 2.247 179.844 177.584 0.022 0.000 1.189 1012 A CA 2.075 54.125 52.037 0.022 0.000 0.639 1012 A CB -0.276 18.731 19.000 0.012 0.000 0.839 1012 A HN 0.734 nan 8.150 nan 0.000 0.449 1013 Q N 0.033 119.846 119.800 0.022 0.000 1.921 1013 Q HA -0.112 4.228 4.340 -0.000 0.000 0.208 1013 Q C 0.746 176.759 176.000 0.023 0.000 0.994 1013 Q CA 1.477 57.292 55.803 0.020 0.000 0.857 1013 Q CB -0.178 28.572 28.738 0.019 0.000 0.925 1013 Q HN 0.575 nan 8.270 nan 0.000 0.421 1014 K N 1.206 121.623 120.400 0.028 0.000 2.521 1014 K HA 0.356 4.676 4.320 -0.000 0.000 0.248 1014 K C -2.593 174.033 176.600 0.043 0.000 0.978 1014 K CA -1.779 54.526 56.287 0.031 0.000 0.947 1014 K CB 1.496 34.012 32.500 0.026 0.000 1.165 1014 K HN -0.107 nan 8.250 nan 0.000 0.445 1015 P HA 0.099 nan 4.420 nan 0.000 0.275 1015 P C -1.279 176.073 177.300 0.088 0.000 1.227 1015 P CA -0.216 62.929 63.100 0.075 0.000 0.781 1015 P CB 0.861 32.606 31.700 0.074 0.000 0.906 1016 Q N 1.012 120.880 119.800 0.112 0.000 2.372 1016 Q HA 0.346 4.686 4.340 -0.000 0.000 0.273 1016 Q C -1.259 174.835 176.000 0.157 0.000 1.078 1016 Q CA -0.856 55.015 55.803 0.113 0.000 0.806 1016 Q CB 2.042 30.822 28.738 0.070 0.000 1.332 1016 Q HN 0.397 nan 8.270 nan 0.000 0.435 1017 Y N 1.729 122.031 120.300 0.003 0.000 2.359 1017 Y HA 0.265 4.815 4.550 -0.000 0.000 0.330 1017 Y C -0.582 175.236 175.900 -0.136 0.000 1.143 1017 Y CA 0.758 58.842 58.100 -0.026 0.000 1.318 1017 Y CB 0.722 39.159 38.460 -0.039 0.000 1.234 1017 Y HN 0.572 nan 8.280 nan 0.000 0.522 1018 D N 4.752 124.635 120.400 -0.860 0.000 2.663 1018 D HA 0.285 4.925 4.640 -0.000 0.000 0.233 1018 D C -1.387 174.077 176.300 -1.394 0.000 1.240 1018 D CA -0.485 52.905 54.000 -1.017 0.000 0.774 1018 D CB 1.445 41.705 40.800 -0.900 0.000 1.443 1018 D HN 0.573 nan 8.370 nan 0.000 0.441 1019 I N -1.684 118.215 120.570 -1.119 0.000 2.525 1019 I HA 0.696 4.866 4.170 -0.000 0.000 0.301 1019 I C -0.348 175.276 176.117 -0.822 0.000 0.992 1019 I CA -0.702 60.126 61.300 -0.787 0.000 1.162 1019 I CB 2.071 39.815 38.000 -0.426 0.000 1.332 1019 I HN 0.118 nan 8.210 nan 0.000 0.458 1020 W N 2.892 124.136 121.300 -0.093 0.000 2.894 1020 W HA 0.753 5.413 4.660 -0.000 0.000 0.345 1020 W C 0.235 176.734 176.519 -0.033 0.000 1.152 1020 W CA -0.454 56.858 57.345 -0.055 0.000 1.089 1020 W CB 1.951 31.371 29.460 -0.067 0.000 1.454 1020 W HN 1.018 nan 8.180 nan 0.000 0.589 1021 G N 0.531 109.474 108.800 0.240 0.000 2.357 1021 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.643 1021 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.643 1021 G C 0.133 175.079 174.900 0.075 0.000 1.358 1021 G CA -0.196 44.978 45.100 0.123 0.000 0.986 1021 G HN 0.550 nan 8.290 nan 0.000 0.620 1022 N N -0.614 118.110 118.700 0.040 0.000 2.188 1022 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 1022 N C 2.074 177.582 175.510 -0.003 0.000 1.018 1022 N CA 2.296 55.354 53.050 0.012 0.000 0.858 1022 N CB -0.187 38.299 38.487 -0.002 0.000 0.989 1022 N HN 0.561 nan 8.380 nan 0.000 0.426 1023 T N 0.877 115.429 114.554 -0.003 0.000 2.760 1023 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 1023 T C 1.945 176.649 174.700 0.008 0.000 1.047 1023 T CA 1.493 63.581 62.100 -0.020 0.000 1.139 1023 T CB -0.182 68.680 68.868 -0.010 0.000 0.855 1023 T HN 0.095 nan 8.240 nan 0.000 0.471 1024 V N 3.522 123.456 119.914 0.034 0.000 2.231 1024 V HA -0.170 3.949 4.120 -0.000 0.000 0.240 1024 V C 2.540 178.644 176.094 0.015 0.000 1.039 1024 V CA 1.803 64.152 62.300 0.080 0.000 0.998 1024 V CB -0.765 31.106 31.823 0.080 0.000 0.639 1024 V HN 0.650 nan 8.190 nan 0.000 0.451 1025 N N 1.061 119.738 118.700 -0.038 0.000 2.289 1025 N HA -0.142 4.597 4.740 -0.000 0.000 0.184 1025 N C 1.746 177.158 175.510 -0.165 0.000 1.016 1025 N CA 1.563 54.528 53.050 -0.143 0.000 0.872 1025 N CB -0.592 37.846 38.487 -0.082 0.000 0.973 1025 N HN 0.399 nan 8.380 nan 0.000 0.433 1026 V N 1.800 121.658 119.914 -0.094 0.000 2.295 1026 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 1026 V C 2.897 178.933 176.094 -0.096 0.000 1.049 1026 V CA 1.963 64.212 62.300 -0.084 0.000 1.024 1026 V CB -1.029 30.758 31.823 -0.060 0.000 0.648 1026 V HN 0.503 nan 8.190 nan 0.000 0.447 1027 A N -0.812 121.968 122.820 -0.068 0.000 1.969 1027 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 1027 A C 2.542 180.022 177.584 -0.174 0.000 1.169 1027 A CA 2.058 54.086 52.037 -0.014 0.000 0.635 1027 A CB -0.651 18.432 19.000 0.139 0.000 0.810 1027 A HN 0.504 nan 8.150 nan 0.000 0.445 1028 S N -0.521 114.852 115.700 -0.545 0.000 2.348 1028 S HA -0.176 4.294 4.470 -0.000 0.000 0.221 1028 S C 2.189 176.515 174.600 -0.457 0.000 1.033 1028 S CA 1.160 58.708 58.200 -1.085 0.000 1.010 1028 S CB -0.358 62.124 63.200 -1.196 0.000 0.891 1028 S HN 0.532 nan 8.310 nan 0.000 0.442 1029 R N 0.391 120.723 120.500 -0.281 0.000 2.152 1029 R HA 0.057 4.397 4.340 -0.000 0.000 0.232 1029 R C 1.976 178.223 176.300 -0.089 0.000 1.117 1029 R CA 0.805 56.815 56.100 -0.150 0.000 0.981 1029 R CB -0.651 29.584 30.300 -0.108 0.000 0.870 1029 R HN 0.474 nan 8.270 nan 0.000 0.451 1030 M N 0.200 119.752 119.600 -0.080 0.000 2.549 1030 M HA -0.104 4.376 4.480 -0.000 0.000 0.260 1030 M C 1.266 177.580 176.300 0.023 0.000 1.076 1030 M CA 1.168 56.462 55.300 -0.011 0.000 1.090 1030 M CB -0.674 31.930 32.600 0.008 0.000 1.418 1030 M HN 0.035 nan 8.290 nan 0.000 0.486 1031 D N -0.444 119.947 120.400 -0.016 0.000 2.490 1031 D HA -0.036 4.604 4.640 -0.000 0.000 0.244 1031 D C 1.816 178.124 176.300 0.012 0.000 0.979 1031 D CA 1.281 55.295 54.000 0.022 0.000 0.924 1031 D CB 0.085 40.917 40.800 0.053 0.000 1.075 1031 D HN 0.234 nan 8.370 nan 0.000 0.488 1032 S N -0.997 114.685 115.700 -0.029 0.000 2.465 1032 S HA -0.147 4.323 4.470 -0.000 0.000 0.241 1032 S C 1.729 176.333 174.600 0.005 0.000 1.000 1032 S CA 1.680 59.871 58.200 -0.015 0.000 0.964 1032 S CB -0.882 62.290 63.200 -0.046 0.000 0.763 1032 S HN 0.416 nan 8.310 nan 0.000 0.512 1033 T N -2.815 111.748 114.554 0.015 0.000 3.111 1033 T HA 0.499 4.849 4.350 -0.000 0.000 0.284 1033 T C 0.882 175.633 174.700 0.085 0.000 0.983 1033 T CA 0.111 62.233 62.100 0.037 0.000 0.900 1033 T CB 0.134 69.014 68.868 0.020 0.000 1.132 1033 T HN 0.384 nan 8.240 nan 0.000 0.531 1034 G N 1.174 110.030 108.800 0.092 0.000 2.525 1034 G HA2 0.538 4.498 3.960 -0.000 0.000 0.276 1034 G HA3 0.538 4.498 3.960 -0.000 0.000 0.276 1034 G C -0.816 174.121 174.900 0.062 0.000 1.388 1034 G CA -0.337 44.853 45.100 0.151 0.000 1.050 1034 G HN 0.416 nan 8.290 nan 0.000 0.520 1035 V N -0.210 119.667 119.914 -0.063 0.000 2.823 1035 V HA 0.328 4.447 4.120 -0.000 0.000 0.312 1035 V C 0.252 176.256 176.094 -0.151 0.000 1.072 1035 V CA -0.784 61.420 62.300 -0.159 0.000 0.937 1035 V CB 1.859 33.463 31.823 -0.366 0.000 1.013 1035 V HN 0.595 nan 8.190 nan 0.000 0.430 1036 L N 3.007 124.173 121.223 -0.096 0.000 2.601 1036 L HA 0.087 4.427 4.340 -0.000 0.000 0.277 1036 L C 0.547 177.357 176.870 -0.099 0.000 1.219 1036 L CA 0.646 55.446 54.840 -0.067 0.000 0.915 1036 L CB -0.567 41.475 42.059 -0.028 0.000 1.160 1036 L HN 0.849 nan 8.230 nan 0.000 0.494 1037 D N 1.360 121.707 120.400 -0.089 0.000 2.835 1037 D HA -0.146 4.494 4.640 -0.000 0.000 0.230 1037 D C -0.657 175.560 176.300 -0.139 0.000 1.130 1037 D CA 1.111 55.052 54.000 -0.098 0.000 0.738 1037 D CB -0.422 40.340 40.800 -0.063 0.000 1.090 1037 D HN 0.331 nan 8.370 nan 0.000 0.433 1038 K N -0.073 120.223 120.400 -0.174 0.000 2.498 1038 K HA 0.565 4.885 4.320 -0.000 0.000 0.254 1038 K C -0.667 175.864 176.600 -0.116 0.000 0.933 1038 K CA -0.778 55.383 56.287 -0.210 0.000 0.806 1038 K CB 1.724 33.935 32.500 -0.482 0.000 1.301 1038 K HN -0.061 nan 8.250 nan 0.000 0.432 1039 I N 1.721 122.266 120.570 -0.042 0.000 2.312 1039 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 1039 I C 0.366 176.598 176.117 0.191 0.000 1.008 1039 I CA -0.284 61.022 61.300 0.010 0.000 1.226 1039 I CB 1.365 39.310 38.000 -0.092 0.000 1.371 1039 I HN 0.312 nan 8.210 nan 0.000 0.468 1040 Q N 6.175 126.109 119.800 0.223 0.000 2.322 1040 Q HA 0.605 4.945 4.340 -0.000 0.000 0.256 1040 Q C -0.931 175.129 176.000 0.100 0.000 0.960 1040 Q CA -0.588 55.362 55.803 0.246 0.000 0.934 1040 Q CB 1.259 30.155 28.738 0.262 0.000 1.200 1040 Q HN 0.669 nan 8.270 nan 0.000 0.435 1041 V N 0.742 120.700 119.914 0.074 0.000 2.769 1041 V HA 0.653 4.773 4.120 -0.000 0.000 0.312 1041 V C 0.214 176.343 176.094 0.060 0.000 1.061 1041 V CA -0.800 61.533 62.300 0.054 0.000 0.931 1041 V CB 1.327 33.175 31.823 0.042 0.000 1.010 1041 V HN 0.847 nan 8.190 nan 0.000 0.433 1042 T N -0.796 113.783 114.554 0.041 0.000 2.748 1042 T HA 0.179 4.529 4.350 -0.000 0.000 0.304 1042 T C 0.952 175.685 174.700 0.054 0.000 1.041 1042 T CA 0.836 62.962 62.100 0.043 0.000 1.033 1042 T CB 0.853 69.717 68.868 -0.006 0.000 0.995 1042 T HN 1.031 nan 8.240 nan 0.000 0.536 1043 E N 0.547 120.791 120.200 0.073 0.000 2.051 1043 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 1043 E C 1.853 178.402 176.600 -0.084 0.000 0.991 1043 E CA 1.587 57.967 56.400 -0.033 0.000 0.799 1043 E CB -0.158 29.589 29.700 0.079 0.000 0.748 1043 E HN 0.839 nan 8.360 nan 0.000 0.449 1044 E N 0.109 120.297 120.200 -0.019 0.000 2.049 1044 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 1044 E C 2.154 178.788 176.600 0.057 0.000 1.007 1044 E CA 2.120 58.529 56.400 0.015 0.000 0.809 1044 E CB -0.567 29.143 29.700 0.017 0.000 0.749 1044 E HN 0.216 nan 8.360 nan 0.000 0.450 1045 T N 0.335 114.952 114.554 0.105 0.000 2.684 1045 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 1045 T C 2.023 176.714 174.700 -0.016 0.000 1.036 1045 T CA 1.488 63.650 62.100 0.104 0.000 1.148 1045 T CB -0.491 68.443 68.868 0.111 0.000 0.863 1045 T HN 0.177 nan 8.240 nan 0.000 0.436 1046 S N 0.938 116.586 115.700 -0.087 0.000 2.359 1046 S HA -0.122 4.347 4.470 -0.000 0.000 0.222 1046 S C 2.021 176.536 174.600 -0.143 0.000 1.038 1046 S CA 1.416 59.504 58.200 -0.187 0.000 1.051 1046 S CB -0.717 62.156 63.200 -0.545 0.000 0.944 1046 S HN 0.458 nan 8.310 nan 0.000 0.433 1047 L N 1.122 122.252 121.223 -0.156 0.000 1.997 1047 L HA -0.245 4.095 4.340 -0.000 0.000 0.227 1047 L C 2.484 179.339 176.870 -0.025 0.000 1.087 1047 L CA 2.225 57.012 54.840 -0.088 0.000 0.797 1047 L CB -1.006 41.018 42.059 -0.059 0.000 0.902 1047 L HN 0.406 nan 8.230 nan 0.000 0.441 1048 I N -0.409 120.154 120.570 -0.011 0.000 2.118 1048 I HA -0.353 3.817 4.170 -0.000 0.000 0.241 1048 I C 2.588 178.739 176.117 0.057 0.000 1.070 1048 I CA 1.585 62.896 61.300 0.019 0.000 1.327 1048 I CB -0.523 37.457 38.000 -0.033 0.000 1.034 1048 I HN 0.231 nan 8.210 nan 0.000 0.405 1049 L N 0.080 121.354 121.223 0.085 0.000 2.051 1049 L HA -0.321 4.019 4.340 -0.000 0.000 0.214 1049 L C 2.725 179.744 176.870 0.248 0.000 1.076 1049 L CA 1.696 56.694 54.840 0.262 0.000 0.758 1049 L CB -0.721 41.461 42.059 0.205 0.000 0.890 1049 L HN 0.360 nan 8.230 nan 0.000 0.433 1050 Q N -0.762 119.110 119.800 0.120 0.000 2.084 1050 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 1050 Q C 2.312 178.329 176.000 0.029 0.000 0.978 1050 Q CA 2.228 58.077 55.803 0.078 0.000 0.844 1050 Q CB -0.328 28.427 28.738 0.028 0.000 0.898 1050 Q HN 0.660 nan 8.270 nan 0.000 0.426 1051 T N -0.976 113.592 114.554 0.023 0.000 2.881 1051 T HA -0.093 4.257 4.350 -0.000 0.000 0.270 1051 T C 1.517 176.204 174.700 -0.022 0.000 1.068 1051 T CA 0.841 62.944 62.100 0.005 0.000 1.131 1051 T CB -0.209 68.671 68.868 0.021 0.000 0.871 1051 T HN 0.205 nan 8.240 nan 0.000 0.479 1052 L N 0.653 121.859 121.223 -0.028 0.000 2.599 1052 L HA 0.384 4.724 4.340 -0.000 0.000 0.230 1052 L C 1.780 178.475 176.870 -0.293 0.000 1.141 1052 L CA 0.319 55.087 54.840 -0.119 0.000 0.877 1052 L CB -0.631 41.389 42.059 -0.065 0.000 1.009 1052 L HN 0.590 nan 8.230 nan 0.000 0.447 1053 G N -0.803 107.876 108.800 -0.200 0.000 2.165 1053 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.226 1053 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.226 1053 G C -0.253 174.506 174.900 -0.236 0.000 1.035 1053 G CA -0.511 44.459 45.100 -0.217 0.000 0.744 1053 G HN 0.327 nan 8.290 nan 0.000 0.501 1054 Y N -0.024 120.287 120.300 0.018 0.000 2.549 1054 Y HA 0.687 5.237 4.550 -0.000 0.000 0.339 1054 Y C 0.975 176.894 175.900 0.032 0.000 1.053 1054 Y CA -0.361 57.759 58.100 0.033 0.000 1.105 1054 Y CB 2.180 40.668 38.460 0.046 0.000 1.258 1054 Y HN 0.312 nan 8.280 nan 0.000 0.478 1055 T N -1.050 113.652 114.554 0.248 0.000 2.888 1055 T HA 0.773 5.123 4.350 -0.000 0.000 0.284 1055 T C -0.862 173.926 174.700 0.147 0.000 1.017 1055 T CA -0.559 61.632 62.100 0.153 0.000 1.022 1055 T CB 0.857 69.800 68.868 0.125 0.000 1.013 1055 T HN 0.672 nan 8.240 nan 0.000 0.465 1056 C N 1.602 120.982 119.300 0.134 0.000 2.888 1056 C HA 0.765 5.225 4.460 -0.000 0.000 0.308 1056 C C 0.038 175.167 174.990 0.232 0.000 1.213 1056 C CA -0.807 58.312 59.018 0.169 0.000 1.461 1056 C CB 1.672 29.481 27.740 0.115 0.000 1.934 1056 C HN 1.046 nan 8.230 nan 0.000 0.474 1057 T N 0.954 115.662 114.554 0.257 0.000 2.807 1057 T HA 0.293 4.643 4.350 -0.000 0.000 0.279 1057 T C -0.214 174.533 174.700 0.078 0.000 0.993 1057 T CA -0.157 62.063 62.100 0.200 0.000 0.970 1057 T CB 1.035 70.012 68.868 0.182 0.000 0.950 1057 T HN 0.883 nan 8.240 nan 0.000 0.441 1058 C N 5.697 124.926 119.300 -0.118 0.000 2.619 1058 C HA 0.212 4.672 4.460 -0.000 0.000 0.389 1058 C C 2.220 176.933 174.990 -0.461 0.000 1.314 1058 C CA -0.367 58.230 59.018 -0.702 0.000 1.678 1058 C CB -1.236 26.099 27.740 -0.674 0.000 2.398 1058 C HN 1.057 nan 8.230 nan 0.000 0.582 1059 R N 3.844 123.965 120.500 -0.632 0.000 2.073 1059 R HA 0.186 4.526 4.340 -0.000 0.000 0.234 1059 R C 1.261 177.378 176.300 -0.305 0.000 1.134 1059 R CA 2.061 57.853 56.100 -0.514 0.000 0.952 1059 R CB -0.152 29.565 30.300 -0.972 0.000 0.850 1059 R HN 1.027 nan 8.270 nan 0.000 0.433 1060 G N -0.309 108.264 108.800 -0.377 0.000 2.174 1060 G HA2 0.034 3.994 3.960 -0.000 0.000 0.070 1060 G HA3 0.034 3.994 3.960 -0.000 0.000 0.070 1060 G C -1.101 173.666 174.900 -0.222 0.000 1.120 1060 G CA -0.208 44.742 45.100 -0.250 0.000 1.194 1060 G HN 0.084 nan 8.290 nan 0.000 0.435 1061 I N 1.061 121.546 120.570 -0.141 0.000 2.846 1061 I HA 0.775 4.945 4.170 -0.000 0.000 0.307 1061 I C -0.413 175.653 176.117 -0.084 0.000 1.053 1061 I CA -1.023 60.214 61.300 -0.105 0.000 1.050 1061 I CB 1.524 39.481 38.000 -0.071 0.000 1.239 1061 I HN 0.440 nan 8.210 nan 0.000 0.439 1062 I N 2.906 123.436 120.570 -0.067 0.000 2.692 1062 I HA 0.185 4.355 4.170 -0.000 0.000 0.293 1062 I C -0.343 175.751 176.117 -0.038 0.000 1.200 1062 I CA -0.469 60.802 61.300 -0.049 0.000 1.036 1062 I CB 2.302 40.271 38.000 -0.052 0.000 1.258 1062 I HN 0.578 nan 8.210 nan 0.000 0.421 1063 N N 6.335 125.017 118.700 -0.029 0.000 2.555 1063 N HA 0.142 4.881 4.740 -0.000 0.000 0.244 1063 N C -1.019 174.475 175.510 -0.027 0.000 1.114 1063 N CA -0.112 52.923 53.050 -0.026 0.000 0.963 1063 N CB 0.636 39.111 38.487 -0.020 0.000 1.276 1063 N HN 0.265 nan 8.380 nan 0.000 0.510 1064 V N 4.192 124.088 119.914 -0.030 0.000 2.405 1064 V HA 0.045 4.165 4.120 -0.000 0.000 0.264 1064 V C 1.011 177.088 176.094 -0.028 0.000 1.048 1064 V CA -0.553 61.727 62.300 -0.034 0.000 0.966 1064 V CB 0.258 32.059 31.823 -0.037 0.000 1.015 1064 V HN 0.511 nan 8.190 nan 0.000 0.477 1065 K N 4.077 124.460 120.400 -0.027 0.000 2.504 1065 K HA 0.147 4.467 4.320 -0.000 0.000 0.278 1065 K C 1.398 177.986 176.600 -0.020 0.000 1.025 1065 K CA 1.227 57.501 56.287 -0.022 0.000 1.093 1065 K CB -0.100 32.388 32.500 -0.021 0.000 0.873 1065 K HN 1.018 nan 8.250 nan 0.000 0.483 1066 G N 3.647 112.437 108.800 -0.016 0.000 2.347 1066 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.247 1066 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.247 1066 G C 0.836 175.726 174.900 -0.016 0.000 1.037 1066 G CA 0.694 45.785 45.100 -0.014 0.000 0.622 1066 G HN 0.656 nan 8.290 nan 0.000 0.521 1067 K N 0.886 121.275 120.400 -0.019 0.000 2.373 1067 K HA 0.446 4.766 4.320 -0.000 0.000 0.202 1067 K C 1.734 178.322 176.600 -0.019 0.000 1.025 1067 K CA 1.092 57.367 56.287 -0.020 0.000 1.115 1067 K CB -0.075 32.410 32.500 -0.025 0.000 0.858 1067 K HN 1.413 nan 8.250 nan 0.000 0.525 1068 G N 1.307 110.096 108.800 -0.018 0.000 2.531 1068 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.274 1068 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.274 1068 G C -0.946 173.941 174.900 -0.021 0.000 1.159 1068 G CA 0.065 45.154 45.100 -0.018 0.000 0.969 1068 G HN 0.378 nan 8.290 nan 0.000 0.554 1069 D N 1.372 121.759 120.400 -0.021 0.000 2.344 1069 D HA 0.639 5.278 4.640 -0.000 0.000 0.239 1069 D C 0.430 176.714 176.300 -0.028 0.000 1.064 1069 D CA -0.108 53.876 54.000 -0.026 0.000 0.829 1069 D CB 1.275 42.060 40.800 -0.026 0.000 1.129 1069 D HN 0.504 nan 8.370 nan 0.000 0.506 1070 L N 0.860 122.063 121.223 -0.034 0.000 2.322 1070 L HA 0.491 4.831 4.340 -0.000 0.000 0.269 1070 L C 0.393 177.234 176.870 -0.048 0.000 1.012 1070 L CA -1.046 53.775 54.840 -0.031 0.000 0.815 1070 L CB 1.873 43.914 42.059 -0.029 0.000 1.295 1070 L HN 0.039 nan 8.230 nan 0.000 0.438 1071 K N 1.597 121.978 120.400 -0.031 0.000 2.347 1071 K HA 0.298 4.618 4.320 -0.000 0.000 0.262 1071 K C -0.304 176.265 176.600 -0.051 0.000 1.052 1071 K CA -0.347 55.896 56.287 -0.073 0.000 0.946 1071 K CB 0.992 33.472 32.500 -0.033 0.000 1.220 1071 K HN 0.757 nan 8.250 nan 0.000 0.450 1072 T N 0.747 115.198 114.554 -0.171 0.000 2.881 1072 T HA 0.392 4.742 4.350 -0.000 0.000 0.278 1072 T C -0.581 173.917 174.700 -0.336 0.000 0.982 1072 T CA -0.301 61.714 62.100 -0.141 0.000 0.989 1072 T CB 0.607 69.345 68.868 -0.217 0.000 1.058 1072 T HN 0.366 nan 8.240 nan 0.000 0.529 1073 Y N -0.664 119.454 120.300 -0.303 0.000 2.553 1073 Y HA 0.634 5.184 4.550 -0.000 0.000 0.347 1073 Y C -0.843 174.887 175.900 -0.283 0.000 1.019 1073 Y CA -1.654 56.266 58.100 -0.301 0.000 1.032 1073 Y CB 1.783 40.175 38.460 -0.114 0.000 1.284 1073 Y HN 0.590 nan 8.280 nan 0.000 0.466 1074 F N 1.097 121.130 119.950 0.138 0.000 2.436 1074 F HA 0.463 4.990 4.527 0.000 0.000 0.340 1074 F C -0.095 175.744 175.800 0.065 0.000 1.113 1074 F CA -1.565 56.474 58.000 0.066 0.000 1.022 1074 F CB 1.205 40.224 39.000 0.031 0.000 1.128 1074 F HN 0.033 nan 8.300 nan 0.000 0.466 1075 V N 5.151 125.202 119.914 0.228 0.000 2.381 1075 V HA 0.050 4.170 4.120 -0.000 0.000 0.257 1075 V C 0.141 176.309 176.094 0.124 0.000 1.057 1075 V CA -0.609 61.752 62.300 0.102 0.000 1.013 1075 V CB -0.797 31.005 31.823 -0.035 0.000 1.069 1075 V HN 0.565 nan 8.190 nan 0.000 0.484 1076 N N 3.866 122.652 118.700 0.144 0.000 2.513 1076 N HA 0.190 4.929 4.740 -0.000 0.000 0.268 1076 N C 0.425 176.019 175.510 0.140 0.000 1.180 1076 N CA 0.022 53.151 53.050 0.131 0.000 0.948 1076 N CB 1.094 39.655 38.487 0.124 0.000 1.083 1076 N HN 0.570 nan 8.380 nan 0.000 0.455 1077 T N 0.000 114.635 114.554 0.136 0.000 3.816 1077 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1077 T CA 0.000 62.180 62.100 0.133 0.000 1.349 1077 T CB 0.000 68.962 68.868 0.157 0.000 0.612 1077 T HN 0.000 nan 8.240 nan 0.000 0.658