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 3jqw_1_C DATA FIRST_RESID 901 DATA SEQUENCE QVYPIGTEKE PNNSKETASG PIVPGIPVSG TIENTSDQDY FYFDVITPGE DATA SEQUENCE VKIDINKLGY GGATWVVYDE NNNAVSYATD DGQNLSGKFK ADKPGRYYIH DATA SEQUENCE LYMFNGSYMP YRINIEGSVG R 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 901 Q HA 0.000 nan 4.340 nan 0.000 0.214 901 Q C 0.000 175.799 176.000 -0.336 0.000 1.003 901 Q CA 0.000 55.688 55.803 -0.191 0.000 1.022 901 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 902 V N 0.011 119.727 119.914 -0.332 0.000 2.583 902 V HA 0.635 4.766 4.120 0.019 0.000 0.287 902 V C -1.002 174.761 176.094 -0.550 0.000 1.051 902 V CA -0.042 62.105 62.300 -0.254 0.000 1.010 902 V CB 0.305 32.100 31.823 -0.047 0.000 0.988 902 V HN 0.198 nan 8.190 nan 0.000 0.478 903 Y N 3.321 123.648 120.300 0.044 0.000 2.549 903 Y HA 0.677 5.237 4.550 0.018 0.000 0.339 903 Y C -2.065 173.848 175.900 0.022 0.000 1.053 903 Y CA -2.595 55.524 58.100 0.031 0.000 1.105 903 Y CB 1.418 39.892 38.460 0.023 0.000 1.258 903 Y HN 0.518 nan 8.280 nan 0.000 0.478 904 P HA 0.018 nan 4.420 nan 0.000 0.265 904 P C -0.492 176.857 177.300 0.081 0.000 1.187 904 P CA 0.229 63.379 63.100 0.084 0.000 0.766 904 P CB 0.282 32.024 31.700 0.071 0.000 0.820 905 I N -1.101 119.497 120.570 0.047 0.000 2.664 905 I HA 0.639 4.821 4.170 0.019 0.000 0.308 905 I C 0.954 177.097 176.117 0.043 0.000 0.984 905 I CA -0.511 60.825 61.300 0.059 0.000 1.213 905 I CB 1.814 39.860 38.000 0.077 0.000 1.379 905 I HN 0.362 nan 8.210 nan 0.000 0.501 906 G N 1.856 110.681 108.800 0.042 0.000 3.192 906 G HA2 0.262 4.234 3.960 0.019 0.000 0.239 906 G HA3 0.262 4.234 3.960 0.019 0.000 0.239 906 G C 0.256 175.174 174.900 0.030 0.000 1.084 906 G CA 0.248 45.361 45.100 0.021 0.000 0.784 906 G HN 0.702 nan 8.290 nan 0.000 0.540 907 T N 0.247 114.841 114.554 0.068 0.000 2.889 907 T HA 0.423 4.785 4.350 0.019 0.000 0.315 907 T C -0.968 173.836 174.700 0.172 0.000 1.291 907 T CA -0.625 61.526 62.100 0.086 0.000 1.028 907 T CB 1.739 70.632 68.868 0.041 0.000 1.235 907 T HN 0.341 nan 8.240 nan 0.000 0.491 908 E N 1.819 122.167 120.200 0.245 0.000 2.404 908 E HA 0.414 4.775 4.350 0.019 0.000 0.261 908 E C -0.631 176.050 176.600 0.136 0.000 1.074 908 E CA -0.725 55.852 56.400 0.296 0.000 0.917 908 E CB 0.569 30.489 29.700 0.368 0.000 0.965 908 E HN 0.264 nan 8.360 nan 0.000 0.433 909 K N 2.402 122.852 120.400 0.083 0.000 2.449 909 K HA 0.157 4.488 4.320 0.019 0.000 0.257 909 K C -1.036 175.588 176.600 0.040 0.000 0.989 909 K CA -0.435 55.887 56.287 0.059 0.000 0.916 909 K CB 1.051 33.587 32.500 0.061 0.000 1.136 909 K HN 0.426 nan 8.250 nan 0.000 0.439 910 E N 4.614 124.843 120.200 0.049 0.000 2.354 910 E HA 0.199 4.560 4.350 0.019 0.000 0.269 910 E C -2.074 174.550 176.600 0.039 0.000 1.036 910 E CA -1.750 54.679 56.400 0.048 0.000 0.876 910 E CB 0.577 30.314 29.700 0.062 0.000 1.009 910 E HN 0.561 nan 8.360 nan 0.000 0.416 911 P HA 0.156 nan 4.420 nan 0.000 0.281 911 P C -0.330 176.985 177.300 0.025 0.000 1.252 911 P CA -0.399 62.721 63.100 0.034 0.000 0.778 911 P CB 0.470 32.185 31.700 0.025 0.000 0.895 912 N N 1.352 120.072 118.700 0.033 0.000 2.536 912 N HA 0.038 4.789 4.740 0.019 0.000 0.286 912 N C -0.261 175.313 175.510 0.106 0.000 1.577 912 N CA -0.442 52.620 53.050 0.020 0.000 0.883 912 N CB -0.765 37.678 38.487 -0.073 0.000 1.390 912 N HN 0.088 nan 8.380 nan 0.000 0.491 913 N N 0.330 119.085 118.700 0.091 0.000 2.314 913 N HA 0.021 4.772 4.740 0.019 0.000 0.200 913 N C -0.274 175.268 175.510 0.052 0.000 1.135 913 N CA 0.162 53.318 53.050 0.177 0.000 0.835 913 N CB 0.527 39.081 38.487 0.113 0.000 0.989 913 N HN 0.557 nan 8.380 nan 0.000 0.478 914 S N -1.337 114.211 115.700 -0.252 0.000 2.618 914 S HA 0.327 4.808 4.470 0.019 0.000 0.277 914 S C 0.791 174.770 174.600 -1.035 0.000 1.138 914 S CA -0.887 56.872 58.200 -0.735 0.000 0.844 914 S CB 2.853 65.819 63.200 -0.390 0.000 1.127 914 S HN -0.006 nan 8.310 nan 0.000 0.474 915 K N 0.535 120.189 120.400 -1.245 0.000 2.103 915 K HA -0.157 4.175 4.320 0.019 0.000 0.207 915 K C 0.957 177.309 176.600 -0.414 0.000 1.048 915 K CA 2.108 57.908 56.287 -0.812 0.000 0.930 915 K CB -0.330 31.662 32.500 -0.847 0.000 0.716 915 K HN 0.673 nan 8.250 nan 0.000 0.444 916 E N -0.121 119.861 120.200 -0.364 0.000 2.418 916 E HA -0.065 4.296 4.350 0.019 0.000 0.197 916 E C 1.034 177.566 176.600 -0.114 0.000 1.026 916 E CA 1.316 57.593 56.400 -0.205 0.000 0.862 916 E CB 0.329 29.916 29.700 -0.188 0.000 0.799 916 E HN 0.539 nan 8.360 nan 0.000 0.518 917 T N -2.616 111.869 114.554 -0.116 0.000 3.182 917 T HA 0.542 4.903 4.350 0.019 0.000 0.277 917 T C 0.686 175.409 174.700 0.037 0.000 1.013 917 T CA -0.187 61.895 62.100 -0.031 0.000 0.900 917 T CB 0.188 69.031 68.868 -0.041 0.000 1.098 917 T HN 0.091 nan 8.240 nan 0.000 0.543 918 A N 1.664 124.546 122.820 0.103 0.000 2.565 918 A HA 0.470 4.802 4.320 0.019 0.000 0.237 918 A C 0.649 178.377 177.584 0.240 0.000 1.053 918 A CA -0.201 51.973 52.037 0.229 0.000 0.755 918 A CB -0.093 19.209 19.000 0.502 0.000 0.980 918 A HN 0.491 nan 8.150 nan 0.000 0.506 919 S N 0.911 116.623 115.700 0.020 0.000 2.548 919 S HA 0.648 5.129 4.470 0.019 0.000 0.277 919 S C 0.659 175.277 174.600 0.030 0.000 1.315 919 S CA 0.295 58.514 58.200 0.032 0.000 1.050 919 S CB 1.034 64.193 63.200 -0.069 0.000 0.918 919 S HN 1.649 nan 8.310 nan 0.000 0.497 920 G N 2.629 111.346 108.800 -0.139 0.000 2.321 920 G HA2 0.441 4.412 3.960 0.019 0.000 0.296 920 G HA3 0.441 4.412 3.960 0.019 0.000 0.296 920 G C -3.531 171.099 174.900 -0.451 0.000 1.287 920 G CA -0.856 43.885 45.100 -0.598 0.000 0.846 920 G HN 0.456 nan 8.290 nan 0.000 0.508 921 P HA 0.509 nan 4.420 nan 0.000 0.277 921 P C -0.411 176.783 177.300 -0.177 0.000 1.240 921 P CA -0.235 62.568 63.100 -0.495 0.000 0.798 921 P CB 1.383 33.016 31.700 -0.111 0.000 0.979 922 I N 1.943 122.459 120.570 -0.091 0.000 2.385 922 I HA 0.356 4.537 4.170 0.019 0.000 0.294 922 I C 0.613 176.713 176.117 -0.028 0.000 0.988 922 I CA -0.889 60.388 61.300 -0.038 0.000 1.265 922 I CB 1.748 39.719 38.000 -0.049 0.000 1.388 922 I HN 0.178 nan 8.210 nan 0.000 0.480 923 V N 3.692 123.576 119.914 -0.050 0.000 3.040 923 V HA 0.659 4.791 4.120 0.019 0.000 0.312 923 V C -2.850 173.194 176.094 -0.083 0.000 1.115 923 V CA -2.598 59.674 62.300 -0.047 0.000 0.998 923 V CB 1.671 33.490 31.823 -0.007 0.000 1.042 923 V HN 0.452 nan 8.190 nan 0.000 0.433 924 P HA 0.426 nan 4.420 nan 0.000 0.268 924 P C 0.931 178.191 177.300 -0.067 0.000 1.205 924 P CA 1.741 64.782 63.100 -0.098 0.000 0.771 924 P CB 0.999 32.642 31.700 -0.094 0.000 0.858 925 G N 2.010 110.768 108.800 -0.070 0.000 2.199 925 G HA2 -0.239 3.733 3.960 0.019 0.000 0.254 925 G HA3 -0.239 3.733 3.960 0.019 0.000 0.254 925 G C 0.083 174.955 174.900 -0.046 0.000 0.982 925 G CA -0.212 44.857 45.100 -0.052 0.000 0.632 925 G HN 0.504 nan 8.290 nan 0.000 0.529 926 I N 2.186 122.725 120.570 -0.051 0.000 2.464 926 I HA 0.299 4.481 4.170 0.019 0.000 0.277 926 I C -2.334 173.748 176.117 -0.057 0.000 1.040 926 I CA -2.143 59.131 61.300 -0.042 0.000 1.153 926 I CB 1.903 39.888 38.000 -0.025 0.000 1.274 926 I HN -0.139 nan 8.210 nan 0.000 0.469 927 P HA 0.153 nan 4.420 nan 0.000 0.272 927 P C -0.738 176.526 177.300 -0.059 0.000 1.223 927 P CA -0.205 62.854 63.100 -0.068 0.000 0.784 927 P CB 0.979 32.645 31.700 -0.056 0.000 0.923 928 V N 2.290 122.159 119.914 -0.075 0.000 2.444 928 V HA 0.269 4.401 4.120 0.019 0.000 0.294 928 V C 0.020 176.086 176.094 -0.046 0.000 1.022 928 V CA -0.365 61.904 62.300 -0.050 0.000 0.850 928 V CB 1.590 33.362 31.823 -0.086 0.000 0.992 928 V HN 0.494 nan 8.190 nan 0.000 0.426 929 S N 2.788 118.458 115.700 -0.050 0.000 2.616 929 S HA 0.912 5.394 4.470 0.019 0.000 0.277 929 S C 0.447 174.915 174.600 -0.221 0.000 1.234 929 S CA 0.004 58.116 58.200 -0.147 0.000 1.028 929 S CB 1.793 64.919 63.200 -0.122 0.000 0.988 929 S HN 1.204 nan 8.310 nan 0.000 0.522 930 G N 0.293 108.686 108.800 -0.678 0.000 2.489 930 G HA2 0.600 4.571 3.960 0.019 0.000 0.305 930 G HA3 0.600 4.571 3.960 0.019 0.000 0.305 930 G C -1.680 172.638 174.900 -0.969 0.000 1.311 930 G CA -0.579 44.131 45.100 -0.650 0.000 0.813 930 G HN 0.637 nan 8.290 nan 0.000 0.480 931 T N 0.572 114.918 114.554 -0.346 0.000 2.952 931 T HA 0.478 4.839 4.350 0.019 0.000 0.305 931 T C -0.335 174.557 174.700 0.320 0.000 1.064 931 T CA -0.309 61.779 62.100 -0.020 0.000 1.008 931 T CB 1.406 70.301 68.868 0.046 0.000 1.078 931 T HN 0.503 nan 8.240 nan 0.000 0.459 932 I N 3.404 124.222 120.570 0.412 0.000 2.308 932 I HA 0.169 4.350 4.170 0.019 0.000 0.293 932 I C 1.476 177.706 176.117 0.188 0.000 1.078 932 I CA -0.476 61.000 61.300 0.294 0.000 1.292 932 I CB 0.781 38.908 38.000 0.211 0.000 1.423 932 I HN 0.659 nan 8.210 nan 0.000 0.493 933 E N 5.022 125.323 120.200 0.169 0.000 2.110 933 E HA -0.136 4.226 4.350 0.019 0.000 0.193 933 E C -0.017 176.533 176.600 -0.083 0.000 0.988 933 E CA 1.107 57.584 56.400 0.128 0.000 0.804 933 E CB -0.131 29.662 29.700 0.155 0.000 0.745 933 E HN 0.883 nan 8.360 nan 0.000 0.458 934 N N -2.713 115.970 118.700 -0.028 0.000 3.373 934 N HA -0.043 4.709 4.740 0.019 0.000 0.275 934 N C 0.344 175.863 175.510 0.014 0.000 1.489 934 N CA 0.199 53.209 53.050 -0.067 0.000 0.872 934 N CB 0.057 38.486 38.487 -0.098 0.000 1.555 934 N HN -0.189 nan 8.380 nan 0.000 0.500 935 T N -3.349 111.217 114.554 0.019 0.000 3.007 935 T HA -0.017 4.345 4.350 0.019 0.000 0.270 935 T C 0.882 175.644 174.700 0.103 0.000 1.107 935 T CA 1.369 63.514 62.100 0.074 0.000 1.118 935 T CB -0.555 68.360 68.868 0.079 0.000 0.889 935 T HN 0.401 nan 8.240 nan 0.000 0.506 936 S N 1.149 116.895 115.700 0.076 0.000 2.575 936 S HA 0.136 4.618 4.470 0.019 0.000 0.215 936 S C 0.339 175.003 174.600 0.105 0.000 0.966 936 S CA -0.287 57.964 58.200 0.085 0.000 0.911 936 S CB -0.168 63.067 63.200 0.060 0.000 0.780 936 S HN 0.557 nan 8.310 nan 0.000 0.514 937 D N 2.925 123.395 120.400 0.117 0.000 2.393 937 D HA 0.122 4.774 4.640 0.019 0.000 0.232 937 D C -0.305 176.107 176.300 0.186 0.000 1.192 937 D CA -0.164 53.921 54.000 0.142 0.000 0.882 937 D CB 0.372 41.257 40.800 0.141 0.000 1.038 937 D HN 0.020 nan 8.370 nan 0.000 0.499 938 Q N 2.753 122.680 119.800 0.212 0.000 2.267 938 Q HA 0.294 4.646 4.340 0.019 0.000 0.255 938 Q C -0.804 175.349 176.000 0.256 0.000 0.923 938 Q CA -0.261 55.707 55.803 0.274 0.000 0.925 938 Q CB 1.435 30.391 28.738 0.365 0.000 1.195 938 Q HN 0.431 nan 8.270 nan 0.000 0.417 939 D N 2.718 123.240 120.400 0.204 0.000 2.453 939 D HA 0.279 4.930 4.640 0.019 0.000 0.238 939 D C -0.776 175.568 176.300 0.073 0.000 1.088 939 D CA -0.203 53.886 54.000 0.148 0.000 0.854 939 D CB 0.509 41.485 40.800 0.293 0.000 1.076 939 D HN 0.302 nan 8.370 nan 0.000 0.533 940 Y N 1.237 121.500 120.300 -0.062 0.000 2.387 940 Y HA 0.551 5.112 4.550 0.018 0.000 0.330 940 Y C 0.026 175.751 175.900 -0.292 0.000 1.133 940 Y CA -0.665 57.458 58.100 0.038 0.000 1.152 940 Y CB 1.220 39.738 38.460 0.096 0.000 1.215 940 Y HN 0.186 nan 8.280 nan 0.000 0.466 941 F N 1.163 121.376 119.950 0.437 0.000 2.613 941 F HA 0.504 5.041 4.527 0.016 0.000 0.314 941 F C -0.829 175.201 175.800 0.383 0.000 1.075 941 F CA -1.369 56.821 58.000 0.316 0.000 0.945 941 F CB 1.685 40.797 39.000 0.187 0.000 1.310 941 F HN 0.418 nan 8.300 nan 0.000 0.467 942 Y N 0.696 121.202 120.300 0.343 0.000 2.576 942 Y HA 0.869 5.427 4.550 0.012 0.000 0.346 942 Y C -1.592 174.414 175.900 0.177 0.000 1.018 942 Y CA -2.177 55.947 58.100 0.040 0.000 1.050 942 Y CB 1.925 40.221 38.460 -0.273 0.000 1.280 942 Y HN 0.529 nan 8.280 nan 0.000 0.474 943 F N -0.681 119.366 119.950 0.161 0.000 2.668 943 F HA 0.647 5.182 4.527 0.014 0.000 0.309 943 F C -1.976 173.944 175.800 0.199 0.000 1.117 943 F CA -1.237 56.828 58.000 0.109 0.000 0.951 943 F CB 1.667 40.691 39.000 0.040 0.000 1.323 943 F HN 0.384 nan 8.300 nan 0.000 0.451 944 D N 2.107 122.703 120.400 0.327 0.000 2.344 944 D HA 0.411 5.062 4.640 0.019 0.000 0.239 944 D C -0.708 175.772 176.300 0.300 0.000 1.064 944 D CA -0.270 53.864 54.000 0.223 0.000 0.829 944 D CB 2.669 43.565 40.800 0.160 0.000 1.129 944 D HN 0.446 nan 8.370 nan 0.000 0.506 945 V N 4.222 124.334 119.914 0.330 0.000 2.488 945 V HA 0.030 4.162 4.120 0.019 0.000 0.277 945 V C 1.498 177.700 176.094 0.179 0.000 1.046 945 V CA -0.298 62.169 62.300 0.277 0.000 0.986 945 V CB 1.218 33.238 31.823 0.329 0.000 0.989 945 V HN 0.476 nan 8.190 nan 0.000 0.475 946 I N 3.599 124.242 120.570 0.121 0.000 2.400 946 I HA 0.046 4.228 4.170 0.019 0.000 0.248 946 I C 1.179 177.338 176.117 0.070 0.000 1.109 946 I CA 1.227 62.577 61.300 0.084 0.000 1.425 946 I CB -0.519 37.517 38.000 0.060 0.000 1.094 946 I HN 0.816 nan 8.210 nan 0.000 0.425 947 T N -2.019 112.572 114.554 0.063 0.000 2.864 947 T HA 0.530 4.891 4.350 0.019 0.000 0.299 947 T C -2.916 171.814 174.700 0.051 0.000 1.166 947 T CA -1.876 60.255 62.100 0.051 0.000 1.007 947 T CB 1.765 70.651 68.868 0.030 0.000 1.219 947 T HN -0.306 nan 8.240 nan 0.000 0.506 948 P HA 0.487 nan 4.420 nan 0.000 0.265 948 P C 0.304 177.607 177.300 0.005 0.000 1.187 948 P CA 0.903 64.030 63.100 0.044 0.000 0.766 948 P CB 0.199 31.925 31.700 0.044 0.000 0.820 949 G N 0.764 109.550 108.800 -0.023 0.000 2.352 949 G HA2 0.128 4.099 3.960 0.019 0.000 0.302 949 G HA3 0.128 4.099 3.960 0.019 0.000 0.302 949 G C -1.618 173.193 174.900 -0.149 0.000 1.370 949 G CA -0.786 44.274 45.100 -0.066 0.000 0.918 949 G HN 0.531 nan 8.290 nan 0.000 0.610 950 E N -0.747 119.359 120.200 -0.158 0.000 2.360 950 E HA 0.493 4.854 4.350 0.019 0.000 0.269 950 E C -0.349 176.046 176.600 -0.341 0.000 1.022 950 E CA -0.409 55.849 56.400 -0.237 0.000 0.887 950 E CB 1.146 30.761 29.700 -0.143 0.000 0.990 950 E HN 0.385 nan 8.360 nan 0.000 0.426 951 V N 4.980 124.549 119.914 -0.576 0.000 2.540 951 V HA 0.361 4.493 4.120 0.019 0.000 0.302 951 V C -0.462 175.391 176.094 -0.401 0.000 1.035 951 V CA -0.775 61.176 62.300 -0.582 0.000 0.873 951 V CB 1.818 33.079 31.823 -0.937 0.000 0.992 951 V HN 0.651 nan 8.190 nan 0.000 0.428 952 K N 5.065 125.305 120.400 -0.266 0.000 2.270 952 K HA 0.758 5.089 4.320 0.019 0.000 0.255 952 K C -1.370 175.130 176.600 -0.168 0.000 0.936 952 K CA -0.595 55.607 56.287 -0.142 0.000 0.809 952 K CB 2.677 35.117 32.500 -0.100 0.000 1.131 952 K HN 0.486 nan 8.250 nan 0.000 0.427 953 I N 1.787 122.307 120.570 -0.083 0.000 2.498 953 I HA 0.254 4.436 4.170 0.019 0.000 0.290 953 I C -1.034 175.074 176.117 -0.015 0.000 1.032 953 I CA -0.630 60.550 61.300 -0.201 0.000 1.073 953 I CB 2.103 39.797 38.000 -0.509 0.000 1.251 953 I HN 0.463 nan 8.210 nan 0.000 0.426 954 D N 7.928 128.283 120.400 -0.075 0.000 2.542 954 D HA 0.445 5.097 4.640 0.019 0.000 0.252 954 D C -0.676 175.612 176.300 -0.020 0.000 1.222 954 D CA -0.149 53.868 54.000 0.029 0.000 0.895 954 D CB 2.546 43.349 40.800 0.004 0.000 1.207 954 D HN 0.272 nan 8.370 nan 0.000 0.558 955 I N 2.119 122.738 120.570 0.080 0.000 2.328 955 I HA 0.189 4.370 4.170 0.019 0.000 0.287 955 I C 0.088 176.249 176.117 0.075 0.000 1.012 955 I CA -0.616 60.702 61.300 0.029 0.000 1.195 955 I CB 0.905 38.897 38.000 -0.013 0.000 1.350 955 I HN -0.013 nan 8.210 nan 0.000 0.464 956 N N 6.993 125.723 118.700 0.050 0.000 2.430 956 N HA 0.172 4.924 4.740 0.019 0.000 0.265 956 N C -0.671 174.878 175.510 0.066 0.000 1.100 956 N CA -0.527 52.549 53.050 0.043 0.000 0.961 956 N CB 0.883 39.380 38.487 0.018 0.000 1.075 956 N HN 0.436 nan 8.380 nan 0.000 0.478 957 K N 2.508 122.933 120.400 0.041 0.000 2.312 957 K HA 0.192 4.524 4.320 0.019 0.000 0.287 957 K C 0.301 176.897 176.600 -0.006 0.000 1.062 957 K CA -0.108 56.200 56.287 0.036 0.000 0.934 957 K CB 0.988 33.488 32.500 -0.001 0.000 1.027 957 K HN 0.477 nan 8.250 nan 0.000 0.478 958 L N 1.879 123.106 121.223 0.006 0.000 2.857 958 L HA 0.262 4.613 4.340 0.019 0.000 0.249 958 L C 0.739 177.571 176.870 -0.065 0.000 1.172 958 L CA -0.392 54.428 54.840 -0.034 0.000 0.980 958 L CB 0.661 42.707 42.059 -0.022 0.000 1.299 958 L HN 0.763 nan 8.230 nan 0.000 0.535 959 G N -1.922 106.832 108.800 -0.077 0.000 2.663 959 G HA2 0.410 4.382 3.960 0.019 0.000 0.299 959 G HA3 0.410 4.382 3.960 0.019 0.000 0.299 959 G C -1.819 172.987 174.900 -0.156 0.000 1.372 959 G CA -0.516 44.512 45.100 -0.120 0.000 0.781 959 G HN -0.234 nan 8.290 nan 0.000 0.491 960 Y N -0.037 120.271 120.300 0.013 0.000 2.326 960 Y HA 0.511 5.072 4.550 0.020 0.000 0.333 960 Y C 1.077 176.957 175.900 -0.032 0.000 1.240 960 Y CA 1.150 59.246 58.100 -0.008 0.000 1.365 960 Y CB 1.484 39.942 38.460 -0.003 0.000 1.289 960 Y HN 1.122 nan 8.280 nan 0.000 0.548 961 G N -0.135 108.732 108.800 0.111 0.000 2.312 961 G HA2 0.359 4.331 3.960 0.019 0.000 0.347 961 G HA3 0.359 4.331 3.960 0.019 0.000 0.347 961 G C -0.883 173.910 174.900 -0.179 0.000 1.564 961 G CA -0.646 44.428 45.100 -0.044 0.000 0.981 961 G HN 0.889 nan 8.290 nan 0.000 0.678 962 G N -0.146 108.409 108.800 -0.409 0.000 2.457 962 G HA2 0.781 4.753 3.960 0.019 0.000 0.316 962 G HA3 0.781 4.753 3.960 0.019 0.000 0.316 962 G C 0.311 174.425 174.900 -1.310 0.000 1.030 962 G CA 0.997 45.603 45.100 -0.823 0.000 1.073 962 G HN 1.686 nan 8.290 nan 0.000 0.430 963 A N 2.386 124.811 122.820 -0.658 0.000 2.350 963 A HA 0.967 5.299 4.320 0.019 0.000 0.318 963 A C -0.050 177.368 177.584 -0.276 0.000 1.132 963 A CA -0.664 51.076 52.037 -0.494 0.000 0.811 963 A CB 2.342 21.178 19.000 -0.273 0.000 1.313 963 A HN 0.844 nan 8.150 nan 0.000 0.454 964 T N 0.130 114.463 114.554 -0.368 0.000 2.739 964 T HA 0.705 5.066 4.350 0.019 0.000 0.303 964 T C -2.069 172.462 174.700 -0.281 0.000 1.389 964 T CA -0.384 61.532 62.100 -0.306 0.000 1.001 964 T CB 0.959 69.721 68.868 -0.178 0.000 1.436 964 T HN 1.190 nan 8.240 nan 0.000 0.500 965 W N 1.059 122.262 121.300 -0.161 0.000 3.083 965 W HA 0.780 5.454 4.660 0.023 0.000 0.333 965 W C -2.274 174.223 176.519 -0.038 0.000 1.217 965 W CA -1.025 56.258 57.345 -0.102 0.000 1.170 965 W CB 0.534 29.939 29.460 -0.091 0.000 1.437 965 W HN 0.549 nan 8.180 nan 0.000 0.557 966 V N 1.806 121.963 119.914 0.405 0.000 2.841 966 V HA 0.425 4.556 4.120 0.019 0.000 0.310 966 V C -0.431 175.736 176.094 0.122 0.000 1.090 966 V CA -0.943 61.379 62.300 0.036 0.000 0.930 966 V CB 1.730 33.354 31.823 -0.332 0.000 1.014 966 V HN 0.425 nan 8.190 nan 0.000 0.425 967 V N 4.155 124.042 119.914 -0.045 0.000 2.427 967 V HA 0.510 4.641 4.120 0.019 0.000 0.286 967 V C -1.020 174.883 176.094 -0.319 0.000 1.034 967 V CA -0.511 61.781 62.300 -0.013 0.000 0.893 967 V CB 1.379 33.224 31.823 0.036 0.000 0.982 967 V HN 0.750 nan 8.190 nan 0.000 0.452 968 Y N 2.322 122.722 120.300 0.166 0.000 2.429 968 Y HA 0.481 5.042 4.550 0.018 0.000 0.342 968 Y C 0.386 176.372 175.900 0.144 0.000 1.004 968 Y CA -1.192 56.982 58.100 0.125 0.000 1.075 968 Y CB 1.424 39.960 38.460 0.126 0.000 1.214 968 Y HN 0.823 nan 8.280 nan 0.000 0.455 969 D N -0.023 120.473 120.400 0.161 0.000 2.433 969 D HA 0.024 4.676 4.640 0.019 0.000 0.255 969 D C 0.860 177.153 176.300 -0.013 0.000 1.226 969 D CA -0.343 53.568 54.000 -0.148 0.000 1.015 969 D CB 0.631 41.323 40.800 -0.179 0.000 1.091 969 D HN 0.555 nan 8.370 nan 0.000 0.527 970 E N -1.128 118.999 120.200 -0.121 0.000 2.338 970 E HA -0.105 4.256 4.350 0.019 0.000 0.197 970 E C 0.272 176.844 176.600 -0.047 0.000 1.007 970 E CA 0.767 57.165 56.400 -0.003 0.000 0.849 970 E CB -0.220 29.456 29.700 -0.042 0.000 0.774 970 E HN 0.353 nan 8.360 nan 0.000 0.506 971 N N 1.201 119.877 118.700 -0.040 0.000 2.295 971 N HA 0.049 4.800 4.740 0.019 0.000 0.221 971 N C -0.520 174.982 175.510 -0.013 0.000 1.129 971 N CA 0.124 53.154 53.050 -0.033 0.000 0.836 971 N CB 0.254 38.730 38.487 -0.018 0.000 1.040 971 N HN 0.138 nan 8.380 nan 0.000 0.494 972 N N 0.561 119.258 118.700 -0.004 0.000 2.741 972 N HA -0.162 4.590 4.740 0.019 0.000 0.251 972 N C -0.989 174.648 175.510 0.211 0.000 1.112 972 N CA 0.599 53.667 53.050 0.030 0.000 0.750 972 N CB -1.385 37.042 38.487 -0.101 0.000 1.119 972 N HN 0.384 nan 8.380 nan 0.000 0.561 973 N N 1.096 119.908 118.700 0.187 0.000 2.458 973 N HA 0.343 5.095 4.740 0.019 0.000 0.270 973 N C 0.403 176.013 175.510 0.167 0.000 1.102 973 N CA 0.050 53.205 53.050 0.175 0.000 0.967 973 N CB 1.028 39.574 38.487 0.098 0.000 1.078 973 N HN 0.264 nan 8.380 nan 0.000 0.471 974 A N 1.559 124.420 122.820 0.069 0.000 2.454 974 A HA 0.245 4.576 4.320 0.019 0.000 0.260 974 A C 1.292 178.782 177.584 -0.156 0.000 1.106 974 A CA -0.495 51.352 52.037 -0.315 0.000 0.780 974 A CB -0.016 18.794 19.000 -0.316 0.000 1.044 974 A HN 0.613 nan 8.150 nan 0.000 0.498 975 V N 0.010 119.766 119.914 -0.264 0.000 3.645 975 V HA 0.473 4.604 4.120 0.019 0.000 0.275 975 V C 0.500 176.502 176.094 -0.153 0.000 1.356 975 V CA 0.816 63.001 62.300 -0.192 0.000 1.051 975 V CB -0.364 31.255 31.823 -0.340 0.000 0.828 975 V HN 0.892 nan 8.190 nan 0.000 0.441 976 S N -0.880 114.703 115.700 -0.195 0.000 2.542 976 S HA 0.752 5.234 4.470 0.019 0.000 0.276 976 S C -2.067 172.470 174.600 -0.105 0.000 1.148 976 S CA -0.387 57.841 58.200 0.046 0.000 0.886 976 S CB 1.658 65.019 63.200 0.268 0.000 1.109 976 S HN 0.334 nan 8.310 nan 0.000 0.458 977 Y N 1.515 121.776 120.300 -0.064 0.000 2.425 977 Y HA 0.685 5.247 4.550 0.021 0.000 0.344 977 Y C 0.532 176.043 175.900 -0.648 0.000 0.969 977 Y CA -0.558 57.373 58.100 -0.282 0.000 1.052 977 Y CB 1.938 40.289 38.460 -0.181 0.000 1.215 977 Y HN 0.875 nan 8.280 nan 0.000 0.451 978 A N 1.736 123.905 122.820 -1.086 0.000 2.462 978 A HA 0.486 4.817 4.320 0.019 0.000 0.243 978 A C -0.100 177.177 177.584 -0.512 0.000 1.076 978 A CA -0.025 51.216 52.037 -1.326 0.000 0.773 978 A CB -0.067 17.864 19.000 -1.781 0.000 1.010 978 A HN 0.682 nan 8.150 nan 0.000 0.493 979 T N 1.927 116.285 114.554 -0.328 0.000 2.794 979 T HA 0.372 4.734 4.350 0.019 0.000 0.280 979 T C -0.744 173.881 174.700 -0.124 0.000 0.987 979 T CA -0.227 61.775 62.100 -0.163 0.000 0.993 979 T CB 1.054 69.872 68.868 -0.084 0.000 0.939 979 T HN 0.661 nan 8.240 nan 0.000 0.449 980 D N 1.776 122.123 120.400 -0.088 0.000 2.280 980 D HA 0.247 4.898 4.640 0.019 0.000 0.243 980 D C -0.110 176.177 176.300 -0.022 0.000 1.129 980 D CA -0.602 53.370 54.000 -0.047 0.000 0.848 980 D CB 1.155 41.940 40.800 -0.025 0.000 1.107 980 D HN 0.400 nan 8.370 nan 0.000 0.471 981 D N 2.014 122.407 120.400 -0.011 0.000 2.342 981 D HA 0.272 4.923 4.640 0.019 0.000 0.221 981 D C 1.477 177.777 176.300 -0.000 0.000 1.101 981 D CA 0.490 54.488 54.000 -0.004 0.000 0.837 981 D CB 0.522 41.322 40.800 -0.000 0.000 0.938 981 D HN 0.624 nan 8.370 nan 0.000 0.508 982 G N 0.387 109.188 108.800 0.001 0.000 2.345 982 G HA2 -0.314 3.657 3.960 0.019 0.000 0.218 982 G HA3 -0.314 3.657 3.960 0.019 0.000 0.218 982 G C 1.225 176.122 174.900 -0.006 0.000 1.058 982 G CA 0.016 45.119 45.100 0.006 0.000 0.632 982 G HN 0.285 nan 8.290 nan 0.000 0.508 983 Q N -0.229 119.566 119.800 -0.009 0.000 2.422 983 Q HA 0.213 4.564 4.340 0.019 0.000 0.255 983 Q C 0.228 176.226 176.000 -0.003 0.000 0.864 983 Q CA 0.349 56.141 55.803 -0.018 0.000 0.968 983 Q CB 0.712 29.438 28.738 -0.020 0.000 1.130 983 Q HN 0.559 nan 8.270 nan 0.000 0.556 984 N N 0.792 119.498 118.700 0.010 0.000 2.240 984 N HA 0.462 5.214 4.740 0.019 0.000 0.302 984 N C -0.993 174.544 175.510 0.045 0.000 1.106 984 N CA -0.345 52.726 53.050 0.035 0.000 0.778 984 N CB 2.258 40.767 38.487 0.036 0.000 1.431 984 N HN -0.037 nan 8.380 nan 0.000 0.479 985 L N 1.459 122.747 121.223 0.108 0.000 2.295 985 L HA 0.446 4.798 4.340 0.019 0.000 0.281 985 L C -0.117 176.952 176.870 0.333 0.000 1.018 985 L CA -0.320 54.585 54.840 0.108 0.000 0.841 985 L CB 1.053 43.176 42.059 0.106 0.000 1.218 985 L HN 0.304 nan 8.230 nan 0.000 0.424 986 S N 1.193 116.993 115.700 0.167 0.000 2.600 986 S HA 0.964 5.445 4.470 0.019 0.000 0.300 986 S C -0.000 174.743 174.600 0.238 0.000 1.087 986 S CA -0.681 57.692 58.200 0.288 0.000 0.965 986 S CB 2.352 65.634 63.200 0.138 0.000 1.089 986 S HN 0.774 nan 8.310 nan 0.000 0.496 987 G N 0.868 109.913 108.800 0.407 0.000 2.489 987 G HA2 0.600 4.572 3.960 0.019 0.000 0.291 987 G HA3 0.600 4.572 3.960 0.019 0.000 0.291 987 G C -2.358 172.748 174.900 0.344 0.000 1.487 987 G CA -0.898 44.413 45.100 0.352 0.000 0.795 987 G HN 0.560 nan 8.290 nan 0.000 0.513 988 K N -0.847 119.716 120.400 0.272 0.000 2.509 988 K HA 0.824 5.155 4.320 0.019 0.000 0.266 988 K C -1.215 175.566 176.600 0.302 0.000 0.987 988 K CA -0.899 55.499 56.287 0.185 0.000 0.868 988 K CB 2.676 35.209 32.500 0.055 0.000 1.421 988 K HN 0.801 nan 8.250 nan 0.000 0.444 989 F N -1.679 118.295 119.950 0.041 0.000 2.711 989 F HA 0.654 5.191 4.527 0.018 0.000 0.313 989 F C -1.518 174.284 175.800 0.004 0.000 1.141 989 F CA -1.219 56.803 58.000 0.036 0.000 0.941 989 F CB 1.425 40.455 39.000 0.051 0.000 1.349 989 F HN 0.224 nan 8.300 nan 0.000 0.464 990 K N 1.875 122.347 120.400 0.119 0.000 2.265 990 K HA 0.780 5.111 4.320 0.019 0.000 0.267 990 K C -1.036 175.667 176.600 0.172 0.000 0.994 990 K CA -0.439 55.855 56.287 0.013 0.000 0.860 990 K CB 1.446 33.981 32.500 0.059 0.000 1.099 990 K HN 0.983 nan 8.250 nan 0.000 0.448 991 A N 3.943 126.787 122.820 0.039 0.000 2.289 991 A HA 0.291 4.623 4.320 0.019 0.000 0.298 991 A C -0.427 177.251 177.584 0.156 0.000 1.208 991 A CA -0.500 51.660 52.037 0.206 0.000 0.845 991 A CB 0.417 19.514 19.000 0.161 0.000 1.125 991 A HN 0.912 nan 8.150 nan 0.000 0.517 992 D N 0.761 121.272 120.400 0.186 0.000 2.360 992 D HA 0.109 4.761 4.640 0.019 0.000 0.210 992 D C 0.166 176.536 176.300 0.116 0.000 1.047 992 D CA 0.892 54.967 54.000 0.125 0.000 0.854 992 D CB 0.361 41.226 40.800 0.108 0.000 0.936 992 D HN 0.481 nan 8.370 nan 0.000 0.514 993 K N 0.635 121.127 120.400 0.153 0.000 2.482 993 K HA 0.431 4.762 4.320 0.019 0.000 0.257 993 K C -2.842 173.858 176.600 0.166 0.000 0.969 993 K CA -1.958 54.405 56.287 0.128 0.000 0.842 993 K CB 1.994 34.557 32.500 0.104 0.000 1.359 993 K HN -0.227 nan 8.250 nan 0.000 0.441 994 P HA 0.293 nan 4.420 nan 0.000 0.272 994 P C -0.312 177.066 177.300 0.130 0.000 1.223 994 P CA -0.057 63.128 63.100 0.140 0.000 0.784 994 P CB 0.757 32.511 31.700 0.089 0.000 0.923 995 G N -0.077 108.812 108.800 0.149 0.000 2.320 995 G HA2 0.308 4.280 3.960 0.019 0.000 0.297 995 G HA3 0.308 4.280 3.960 0.019 0.000 0.297 995 G C -1.772 173.111 174.900 -0.029 0.000 1.344 995 G CA -0.966 44.142 45.100 0.014 0.000 0.851 995 G HN 0.593 nan 8.290 nan 0.000 0.567 996 R N -0.488 119.879 120.500 -0.221 0.000 2.404 996 R HA 0.697 5.049 4.340 0.019 0.000 0.291 996 R C -1.130 174.788 176.300 -0.636 0.000 1.025 996 R CA -0.438 55.465 56.100 -0.330 0.000 0.991 996 R CB 0.618 30.707 30.300 -0.350 0.000 1.053 996 R HN 0.514 nan 8.270 nan 0.000 0.479 997 Y N 2.142 121.986 120.300 -0.760 0.000 2.602 997 Y HA 0.419 4.978 4.550 0.015 0.000 0.342 997 Y C -1.065 174.303 175.900 -0.885 0.000 1.029 997 Y CA -0.667 56.993 58.100 -0.733 0.000 1.080 997 Y CB 1.752 39.666 38.460 -0.910 0.000 1.284 997 Y HN 0.441 nan 8.280 nan 0.000 0.485 998 Y N 1.437 121.777 120.300 0.067 0.000 2.391 998 Y HA 0.575 5.139 4.550 0.023 0.000 0.341 998 Y C -0.576 175.565 175.900 0.402 0.000 0.965 998 Y CA -1.049 57.214 58.100 0.272 0.000 1.067 998 Y CB 1.439 40.076 38.460 0.295 0.000 1.199 998 Y HN 0.288 nan 8.280 nan 0.000 0.450 999 I N 3.525 124.448 120.570 0.588 0.000 2.331 999 I HA 0.188 4.370 4.170 0.019 0.000 0.292 999 I C -0.161 176.262 176.117 0.510 0.000 0.998 999 I CA -0.441 61.133 61.300 0.458 0.000 1.267 999 I CB 0.890 39.043 38.000 0.255 0.000 1.386 999 I HN 0.663 nan 8.210 nan 0.000 0.476 1000 H N 7.464 126.715 119.070 0.303 0.000 2.623 1000 H HA 0.394 4.962 4.556 0.019 0.000 0.299 1000 H C -1.513 173.913 175.328 0.162 0.000 1.052 1000 H CA -0.986 55.035 56.048 -0.045 0.000 1.231 1000 H CB 1.401 31.143 29.762 -0.032 0.000 1.389 1000 H HN 0.426 nan 8.280 nan 0.000 0.469 1001 L N 7.673 128.915 121.223 0.033 0.000 2.307 1001 L HA 0.353 4.705 4.340 0.019 0.000 0.284 1001 L C -1.630 175.214 176.870 -0.042 0.000 1.023 1001 L CA -0.491 54.337 54.840 -0.020 0.000 0.810 1001 L CB 0.651 42.675 42.059 -0.058 0.000 1.231 1001 L HN 0.675 nan 8.230 nan 0.000 0.423 1002 Y N 2.727 122.902 120.300 -0.209 0.000 2.689 1002 Y HA 0.676 5.237 4.550 0.018 0.000 0.333 1002 Y C -1.421 174.444 175.900 -0.057 0.000 1.208 1002 Y CA -1.490 56.539 58.100 -0.119 0.000 1.055 1002 Y CB 1.336 39.702 38.460 -0.158 0.000 1.304 1002 Y HN 0.681 nan 8.280 nan 0.000 0.455 1003 M N 3.104 122.716 119.600 0.020 0.000 2.321 1003 M HA 0.404 4.895 4.480 0.019 0.000 0.315 1003 M C -1.188 175.142 176.300 0.050 0.000 1.052 1003 M CA -0.897 54.308 55.300 -0.159 0.000 0.936 1003 M CB 1.402 33.939 32.600 -0.105 0.000 1.639 1003 M HN 0.835 nan 8.290 nan 0.000 0.433 1004 F N 1.503 121.485 119.950 0.053 0.000 2.582 1004 F HA 0.374 4.912 4.527 0.019 0.000 0.290 1004 F C 0.452 176.287 175.800 0.058 0.000 1.115 1004 F CA -0.511 57.551 58.000 0.104 0.000 1.445 1004 F CB -0.107 38.962 39.000 0.116 0.000 1.126 1004 F HN 0.499 nan 8.300 nan 0.000 0.574 1005 N N 0.163 118.728 118.700 -0.226 0.000 2.264 1005 N HA 0.552 5.303 4.740 0.019 0.000 0.288 1005 N C -0.325 175.108 175.510 -0.129 0.000 1.094 1005 N CA 0.091 53.091 53.050 -0.083 0.000 0.817 1005 N CB 2.125 40.626 38.487 0.022 0.000 1.604 1005 N HN 0.484 nan 8.380 nan 0.000 0.473 1006 G N 0.447 109.209 108.800 -0.062 0.000 2.331 1006 G HA2 0.271 4.243 3.960 0.019 0.000 0.479 1006 G HA3 0.271 4.243 3.960 0.019 0.000 0.479 1006 G C -1.593 173.269 174.900 -0.064 0.000 1.262 1006 G CA -0.167 44.904 45.100 -0.048 0.000 1.029 1006 G HN 1.493 nan 8.290 nan 0.000 0.487 1007 S N -2.034 113.628 115.700 -0.063 0.000 2.625 1007 S HA 0.581 5.062 4.470 0.019 0.000 0.271 1007 S C -0.424 174.137 174.600 -0.065 0.000 1.161 1007 S CA -0.038 58.065 58.200 -0.161 0.000 0.820 1007 S CB 1.250 64.246 63.200 -0.339 0.000 1.137 1007 S HN 2.007 nan 8.310 nan 0.000 0.470 1008 Y N -0.435 119.898 120.300 0.055 0.000 2.968 1008 Y HA -0.202 4.359 4.550 0.019 0.000 0.215 1008 Y C 0.475 176.409 175.900 0.057 0.000 1.150 1008 Y CA 0.439 58.571 58.100 0.054 0.000 1.044 1008 Y CB -1.598 36.886 38.460 0.041 0.000 1.216 1008 Y HN 0.694 nan 8.280 nan 0.000 0.537 1009 M N 3.165 122.871 119.600 0.176 0.000 2.156 1009 M HA 0.222 4.713 4.480 0.019 0.000 0.345 1009 M C -2.277 174.131 176.300 0.180 0.000 1.398 1009 M CA -1.399 53.992 55.300 0.152 0.000 1.148 1009 M CB 0.761 33.428 32.600 0.111 0.000 1.663 1009 M HN -0.097 nan 8.290 nan 0.000 0.464 1010 P HA 0.278 nan 4.420 nan 0.000 0.277 1010 P C -1.816 175.517 177.300 0.054 0.000 1.240 1010 P CA 0.120 63.214 63.100 -0.010 0.000 0.798 1010 P CB 0.457 32.135 31.700 -0.036 0.000 0.979 1011 Y N -1.208 119.100 120.300 0.014 0.000 2.655 1011 Y HA 0.763 5.323 4.550 0.018 0.000 0.336 1011 Y C -0.922 174.959 175.900 -0.032 0.000 1.154 1011 Y CA -1.502 56.591 58.100 -0.011 0.000 1.055 1011 Y CB 1.488 39.946 38.460 -0.003 0.000 1.295 1011 Y HN 0.261 nan 8.280 nan 0.000 0.465 1012 R N 1.873 122.485 120.500 0.186 0.000 2.538 1012 R HA 0.646 4.998 4.340 0.019 0.000 0.292 1012 R C -1.997 174.331 176.300 0.047 0.000 1.008 1012 R CA -0.666 55.477 56.100 0.072 0.000 0.896 1012 R CB 1.541 31.838 30.300 -0.006 0.000 1.187 1012 R HN 0.898 nan 8.270 nan 0.000 0.440 1013 I N 4.200 124.749 120.570 -0.035 0.000 2.331 1013 I HA 0.286 4.468 4.170 0.019 0.000 0.292 1013 I C -0.319 175.691 176.117 -0.178 0.000 0.998 1013 I CA -0.769 60.421 61.300 -0.183 0.000 1.267 1013 I CB 1.444 39.209 38.000 -0.391 0.000 1.386 1013 I HN 0.439 nan 8.210 nan 0.000 0.476 1014 N N 7.610 126.202 118.700 -0.179 0.000 2.321 1014 N HA 0.586 5.338 4.740 0.019 0.000 0.299 1014 N C -1.032 174.341 175.510 -0.228 0.000 1.048 1014 N CA -0.461 52.489 53.050 -0.167 0.000 0.836 1014 N CB 3.254 41.674 38.487 -0.111 0.000 1.269 1014 N HN 0.527 nan 8.380 nan 0.000 0.486 1015 I N 0.467 120.891 120.570 -0.244 0.000 2.785 1015 I HA 0.378 4.559 4.170 0.019 0.000 0.302 1015 I C -0.945 175.029 176.117 -0.237 0.000 1.069 1015 I CA -0.567 60.545 61.300 -0.313 0.000 1.045 1015 I CB 2.134 39.852 38.000 -0.471 0.000 1.236 1015 I HN 0.439 nan 8.210 nan 0.000 0.429 1016 E N 3.542 123.598 120.200 -0.239 0.000 2.340 1016 E HA 0.788 5.149 4.350 0.019 0.000 0.273 1016 E C -0.695 175.785 176.600 -0.201 0.000 0.891 1016 E CA -0.586 55.706 56.400 -0.180 0.000 0.757 1016 E CB 2.208 31.827 29.700 -0.134 0.000 1.231 1016 E HN 0.982 nan 8.360 nan 0.000 0.439 1017 G N 0.594 109.302 108.800 -0.153 0.000 2.315 1017 G HA2 -0.075 3.896 3.960 0.019 0.000 0.296 1017 G HA3 -0.075 3.896 3.960 0.019 0.000 0.296 1017 G C -0.998 173.842 174.900 -0.099 0.000 1.289 1017 G CA -0.529 44.484 45.100 -0.145 0.000 0.996 1017 G HN 0.367 nan 8.290 nan 0.000 0.487 1018 S N -0.077 115.577 115.700 -0.077 0.000 3.483 1018 S HA 0.557 5.038 4.470 0.019 0.000 0.274 1018 S C -0.294 174.312 174.600 0.010 0.000 1.289 1018 S CA -0.194 57.989 58.200 -0.029 0.000 0.938 1018 S CB -0.643 62.547 63.200 -0.018 0.000 1.453 1018 S HN 1.267 nan 8.310 nan 0.000 0.494 1019 V N 3.732 123.652 119.914 0.010 0.000 2.686 1019 V HA 0.808 4.940 4.120 0.019 0.000 0.306 1019 V C 0.649 176.778 176.094 0.058 0.000 1.065 1019 V CA 0.116 62.453 62.300 0.062 0.000 0.894 1019 V CB 1.104 32.922 31.823 -0.009 0.000 1.004 1019 V HN 1.010 nan 8.190 nan 0.000 0.424 1020 G N 5.197 114.058 108.800 0.101 0.000 2.750 1020 G HA2 -0.132 3.839 3.960 0.019 0.000 0.228 1020 G HA3 -0.132 3.839 3.960 0.019 0.000 0.228 1020 G C -0.611 174.323 174.900 0.056 0.000 1.367 1020 G CA -0.013 45.135 45.100 0.079 0.000 0.871 1020 G HN 0.830 nan 8.290 nan 0.000 0.560 1021 R N 0.000 120.531 120.500 0.051 0.000 2.786 1021 R HA 0.000 4.352 4.340 0.019 0.000 0.208 1021 R CA 0.000 56.127 56.100 0.044 0.000 0.921 1021 R CB 0.000 30.327 30.300 0.045 0.000 0.687 1021 R HN 0.000 nan 8.270 nan 0.000 0.535