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 3nf5_1_A DATA FIRST_RESID 880 DATA SEQUENCE SLDGIDDLEF VDENYYISPS LDTLATLSKY EIQKVENLVV GNKQYGKIEF DATA SEQUENCE LDPVDLSDIP LGSICDDLVV FQPXSVLLYN NSTNVPEKGK GLNVRARISC DATA SEQUENCE YNCYPLDKST RKPIKDPNHR IXERYSEKLK KIPHTHFESY DPASGTYCFT DATA SEQUENCE VDHALE 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 880 S HA 0.000 nan 4.470 nan 0.000 0.327 880 S C 0.000 174.678 174.600 0.129 0.000 1.055 880 S CA 0.000 58.269 58.200 0.115 0.000 1.107 880 S CB 0.000 63.306 63.200 0.176 0.000 0.593 881 L N 0.016 121.310 121.223 0.119 0.000 3.717 881 L HA -0.237 4.089 4.340 -0.024 0.000 0.414 881 L C 0.329 177.232 176.870 0.055 0.000 1.228 881 L CA 0.940 55.830 54.840 0.084 0.000 0.918 881 L CB -2.126 39.983 42.059 0.082 0.000 1.865 881 L HN 0.883 nan 8.230 nan 0.000 0.922 882 D N -0.055 120.375 120.400 0.049 0.000 2.269 882 D HA 0.230 4.856 4.640 -0.024 0.000 0.208 882 D C 1.273 177.589 176.300 0.026 0.000 0.963 882 D CA 1.364 55.385 54.000 0.035 0.000 0.864 882 D CB 0.231 41.050 40.800 0.032 0.000 0.936 882 D HN 0.606 nan 8.370 nan 0.000 0.505 883 G N -0.324 108.493 108.800 0.027 0.000 2.576 883 G HA2 0.327 4.273 3.960 -0.024 0.000 0.290 883 G HA3 0.327 4.273 3.960 -0.024 0.000 0.290 883 G C 0.143 175.055 174.900 0.020 0.000 1.442 883 G CA -0.812 44.300 45.100 0.020 0.000 0.792 883 G HN 0.135 nan 8.290 nan 0.000 0.491 884 I N -1.410 119.168 120.570 0.015 0.000 3.291 884 I HA 0.085 4.241 4.170 -0.024 0.000 0.279 884 I C 1.524 177.651 176.117 0.015 0.000 1.294 884 I CA 1.051 62.359 61.300 0.014 0.000 1.428 884 I CB -0.163 37.842 38.000 0.009 0.000 1.070 884 I HN 0.371 nan 8.210 nan 0.000 0.478 885 D N 0.657 121.066 120.400 0.016 0.000 2.350 885 D HA -0.143 4.483 4.640 -0.024 0.000 0.216 885 D C 0.211 176.523 176.300 0.021 0.000 0.968 885 D CA 0.676 54.685 54.000 0.016 0.000 0.894 885 D CB -0.271 40.538 40.800 0.015 0.000 0.909 885 D HN 0.462 nan 8.370 nan 0.000 0.520 886 D N -0.337 120.079 120.400 0.026 0.000 2.354 886 D HA 0.164 4.789 4.640 -0.024 0.000 0.230 886 D C -0.023 176.304 176.300 0.046 0.000 1.361 886 D CA -0.451 53.569 54.000 0.034 0.000 0.992 886 D CB 0.579 41.398 40.800 0.033 0.000 1.409 886 D HN -0.040 nan 8.370 nan 0.000 0.573 887 L N 2.021 123.272 121.223 0.047 0.000 2.667 887 L HA 0.280 4.606 4.340 -0.024 0.000 0.232 887 L C 0.747 177.671 176.870 0.090 0.000 1.138 887 L CA -0.161 54.712 54.840 0.056 0.000 0.921 887 L CB 0.157 42.237 42.059 0.035 0.000 1.180 887 L HN 0.228 nan 8.230 nan 0.000 0.487 888 E N 1.167 121.421 120.200 0.090 0.000 2.415 888 E HA 0.077 4.413 4.350 -0.024 0.000 0.263 888 E C -1.044 175.670 176.600 0.190 0.000 0.995 888 E CA 0.352 56.819 56.400 0.112 0.000 0.915 888 E CB 0.694 30.435 29.700 0.068 0.000 0.951 888 E HN 0.000 nan 8.360 nan 0.000 0.449 889 F N 3.706 123.669 119.950 0.021 0.000 2.561 889 F HA 0.379 4.892 4.527 -0.023 0.000 0.313 889 F C -0.959 174.859 175.800 0.031 0.000 1.126 889 F CA -0.867 57.150 58.000 0.027 0.000 0.918 889 F CB 1.185 40.203 39.000 0.029 0.000 1.199 889 F HN 0.184 nan 8.300 nan 0.000 0.444 890 V N 1.815 121.371 119.914 -0.597 0.000 2.960 890 V HA 0.515 4.621 4.120 -0.024 0.000 0.315 890 V C -0.610 174.975 176.094 -0.848 0.000 1.087 890 V CA -0.985 61.013 62.300 -0.503 0.000 0.982 890 V CB 1.661 33.350 31.823 -0.223 0.000 1.039 890 V HN 0.834 nan 8.190 nan 0.000 0.437 891 D N 2.048 122.201 120.400 -0.412 0.000 2.583 891 D HA 0.367 4.992 4.640 -0.024 0.000 0.232 891 D C 0.360 176.559 176.300 -0.167 0.000 1.128 891 D CA 1.516 55.389 54.000 -0.212 0.000 0.859 891 D CB 0.862 41.681 40.800 0.032 0.000 1.169 891 D HN 1.155 nan 8.370 nan 0.000 0.481 892 E N 2.451 122.595 120.200 -0.094 0.000 2.254 892 E HA 0.479 4.815 4.350 -0.024 0.000 0.261 892 E C 0.839 177.483 176.600 0.073 0.000 1.051 892 E CA 0.040 56.433 56.400 -0.012 0.000 0.902 892 E CB 0.138 29.848 29.700 0.016 0.000 1.168 892 E HN 0.839 nan 8.360 nan 0.000 0.423 893 N N -2.519 116.208 118.700 0.046 0.000 1.678 893 N HA -0.218 4.507 4.740 -0.024 0.000 0.212 893 N C -0.208 175.315 175.510 0.022 0.000 1.147 893 N CA 1.768 54.819 53.050 0.001 0.000 4.069 893 N CB -1.490 36.954 38.487 -0.071 0.000 0.680 893 N HN 0.588 nan 8.380 nan 0.000 0.280 894 Y N 1.192 121.569 120.300 0.129 0.000 2.304 894 Y HA 0.450 4.987 4.550 -0.022 0.000 0.327 894 Y C 0.206 176.214 175.900 0.180 0.000 1.209 894 Y CA 0.191 58.355 58.100 0.108 0.000 1.299 894 Y CB 0.538 39.036 38.460 0.063 0.000 1.249 894 Y HN 0.215 nan 8.280 nan 0.000 0.519 895 Y N 0.486 120.912 120.300 0.210 0.000 2.609 895 Y HA 0.769 5.308 4.550 -0.018 0.000 0.336 895 Y C -1.846 174.138 175.900 0.140 0.000 1.129 895 Y CA -1.804 56.372 58.100 0.127 0.000 1.040 895 Y CB 1.372 39.866 38.460 0.057 0.000 1.310 895 Y HN 0.530 nan 8.280 nan 0.000 0.460 896 I N 2.009 122.701 120.570 0.203 0.000 2.722 896 I HA 0.652 4.808 4.170 -0.024 0.000 0.295 896 I C -1.500 174.719 176.117 0.170 0.000 1.161 896 I CA -0.507 60.866 61.300 0.122 0.000 1.032 896 I CB 2.186 40.233 38.000 0.079 0.000 1.244 896 I HN 0.802 nan 8.210 nan 0.000 0.421 897 S N 7.801 123.592 115.700 0.152 0.000 2.614 897 S HA 0.646 5.102 4.470 -0.024 0.000 0.288 897 S C -2.744 171.910 174.600 0.090 0.000 1.137 897 S CA -1.349 56.925 58.200 0.124 0.000 0.992 897 S CB 1.706 64.995 63.200 0.148 0.000 1.026 897 S HN 0.326 nan 8.310 nan 0.000 0.486 898 P HA 0.069 nan 4.420 nan 0.000 0.269 898 P C -0.227 177.105 177.300 0.053 0.000 1.211 898 P CA -0.072 63.058 63.100 0.049 0.000 0.781 898 P CB 0.227 31.945 31.700 0.029 0.000 0.877 899 S N 1.760 117.489 115.700 0.049 0.000 2.559 899 S HA -0.010 4.446 4.470 -0.024 0.000 0.282 899 S C 1.496 176.115 174.600 0.032 0.000 1.336 899 S CA -0.297 57.931 58.200 0.046 0.000 1.037 899 S CB -0.308 62.913 63.200 0.036 0.000 0.853 899 S HN 0.336 nan 8.310 nan 0.000 0.523 900 L N 0.732 121.973 121.223 0.030 0.000 2.081 900 L HA -0.177 4.149 4.340 -0.024 0.000 0.212 900 L C 2.555 179.431 176.870 0.010 0.000 1.080 900 L CA 2.150 57.000 54.840 0.015 0.000 0.754 900 L CB -0.836 41.230 42.059 0.011 0.000 0.893 900 L HN 0.834 nan 8.230 nan 0.000 0.433 901 D N -0.611 119.797 120.400 0.012 0.000 2.117 901 D HA -0.159 4.467 4.640 -0.024 0.000 0.198 901 D C 2.015 178.320 176.300 0.009 0.000 0.982 901 D CA 1.557 55.562 54.000 0.009 0.000 0.828 901 D CB 0.195 41.001 40.800 0.010 0.000 0.967 901 D HN 0.109 nan 8.370 nan 0.000 0.464 902 T N 0.054 114.615 114.554 0.012 0.000 2.708 902 T HA -0.102 4.234 4.350 -0.024 0.000 0.266 902 T C 2.021 176.725 174.700 0.006 0.000 1.037 902 T CA 0.896 63.002 62.100 0.011 0.000 1.146 902 T CB -0.299 68.577 68.868 0.014 0.000 0.865 902 T HN 0.154 nan 8.240 nan 0.000 0.435 903 L N 0.726 121.952 121.223 0.005 0.000 2.093 903 L HA -0.033 4.293 4.340 -0.024 0.000 0.208 903 L C 2.990 179.857 176.870 -0.005 0.000 1.085 903 L CA 1.013 55.851 54.840 -0.004 0.000 0.755 903 L CB -0.624 41.431 42.059 -0.006 0.000 0.904 903 L HN 0.232 nan 8.230 nan 0.000 0.435 904 A N 0.041 122.860 122.820 -0.002 0.000 2.019 904 A HA -0.190 4.116 4.320 -0.024 0.000 0.219 904 A C 2.372 179.956 177.584 0.001 0.000 1.164 904 A CA 2.032 54.068 52.037 -0.002 0.000 0.644 904 A CB -0.801 18.199 19.000 -0.001 0.000 0.805 904 A HN 0.521 nan 8.150 nan 0.000 0.449 905 T N -2.196 112.360 114.554 0.004 0.000 3.088 905 T HA 0.290 4.625 4.350 -0.024 0.000 0.259 905 T C 0.635 175.341 174.700 0.010 0.000 1.122 905 T CA -0.154 61.950 62.100 0.007 0.000 1.095 905 T CB -0.572 68.301 68.868 0.009 0.000 0.930 905 T HN 0.238 nan 8.240 nan 0.000 0.508 906 L N 3.543 124.770 121.223 0.007 0.000 2.453 906 L HA 0.247 4.573 4.340 -0.024 0.000 0.272 906 L C 1.153 178.033 176.870 0.018 0.000 1.182 906 L CA -0.656 54.190 54.840 0.010 0.000 0.858 906 L CB 0.377 42.434 42.059 -0.005 0.000 1.120 906 L HN 0.384 nan 8.230 nan 0.000 0.474 907 S N 1.951 117.673 115.700 0.037 0.000 2.596 907 S HA 0.009 4.465 4.470 -0.024 0.000 0.260 907 S C 0.947 175.578 174.600 0.052 0.000 1.336 907 S CA -0.460 57.772 58.200 0.052 0.000 0.993 907 S CB 1.023 64.273 63.200 0.085 0.000 0.923 907 S HN 0.675 nan 8.310 nan 0.000 0.567 908 K N 0.354 120.788 120.400 0.057 0.000 2.113 908 K HA -0.209 4.097 4.320 -0.024 0.000 0.208 908 K C 1.874 178.522 176.600 0.079 0.000 1.047 908 K CA 1.897 58.215 56.287 0.053 0.000 0.928 908 K CB -0.754 31.775 32.500 0.049 0.000 0.716 908 K HN 0.771 nan 8.250 nan 0.000 0.446 909 Y N 1.141 121.438 120.300 -0.005 0.000 2.163 909 Y HA -0.108 4.428 4.550 -0.023 0.000 0.288 909 Y C 1.742 177.638 175.900 -0.006 0.000 1.136 909 Y CA 1.750 59.847 58.100 -0.005 0.000 1.147 909 Y CB -0.008 38.450 38.460 -0.003 0.000 0.987 909 Y HN 0.117 nan 8.280 nan 0.000 0.509 910 E N 0.109 120.261 120.200 -0.080 0.000 2.107 910 E HA -0.165 4.171 4.350 -0.024 0.000 0.191 910 E C 2.171 178.681 176.600 -0.151 0.000 0.982 910 E CA 1.114 57.404 56.400 -0.183 0.000 0.809 910 E CB -0.458 29.224 29.700 -0.029 0.000 0.756 910 E HN 0.561 nan 8.360 nan 0.000 0.459 911 I N 1.480 122.000 120.570 -0.083 0.000 2.756 911 I HA -0.212 3.944 4.170 -0.024 0.000 0.262 911 I C 1.836 177.898 176.117 -0.093 0.000 1.225 911 I CA 1.103 62.360 61.300 -0.071 0.000 1.472 911 I CB -0.026 37.951 38.000 -0.038 0.000 1.094 911 I HN 0.000 nan 8.210 nan 0.000 0.454 912 Q N 0.722 120.450 119.800 -0.121 0.000 2.472 912 Q HA -0.061 4.265 4.340 -0.024 0.000 0.208 912 Q C 0.308 176.217 176.000 -0.152 0.000 0.958 912 Q CA 0.694 56.425 55.803 -0.121 0.000 0.932 912 Q CB 0.110 28.785 28.738 -0.104 0.000 1.007 912 Q HN 0.547 nan 8.270 nan 0.000 0.508 913 K N -1.594 118.694 120.400 -0.187 0.000 3.394 913 K HA 0.269 4.575 4.320 -0.024 0.000 0.175 913 K C -1.064 175.457 176.600 -0.132 0.000 1.047 913 K CA -0.357 55.827 56.287 -0.172 0.000 0.814 913 K CB 0.591 32.949 32.500 -0.238 0.000 0.803 913 K HN -0.222 nan 8.250 nan 0.000 0.522 914 V N 1.865 121.715 119.914 -0.106 0.000 2.479 914 V HA 0.265 4.371 4.120 -0.024 0.000 0.281 914 V C 0.670 176.734 176.094 -0.049 0.000 1.031 914 V CA 0.517 62.772 62.300 -0.075 0.000 1.038 914 V CB 0.275 32.055 31.823 -0.071 0.000 0.981 914 V HN 0.646 nan 8.190 nan 0.000 0.478 915 E N 3.643 123.827 120.200 -0.027 0.000 2.283 915 E HA 0.360 4.696 4.350 -0.024 0.000 0.267 915 E C 0.692 177.308 176.600 0.027 0.000 1.045 915 E CA -0.579 55.821 56.400 0.000 0.000 0.884 915 E CB 0.162 29.861 29.700 -0.002 0.000 1.106 915 E HN 0.811 nan 8.360 nan 0.000 0.408 916 N N -0.889 117.839 118.700 0.048 0.000 2.710 916 N HA -0.158 4.568 4.740 -0.024 0.000 0.249 916 N C -0.083 175.482 175.510 0.093 0.000 1.059 916 N CA 0.802 53.891 53.050 0.064 0.000 0.720 916 N CB -1.493 37.020 38.487 0.042 0.000 0.983 916 N HN 0.676 nan 8.380 nan 0.000 0.544 917 L N 0.026 121.325 121.223 0.127 0.000 2.499 917 L HA 0.213 4.538 4.340 -0.024 0.000 0.273 917 L C -0.162 176.864 176.870 0.260 0.000 1.195 917 L CA 0.150 55.090 54.840 0.167 0.000 0.882 917 L CB 0.864 42.987 42.059 0.106 0.000 1.133 917 L HN 0.012 nan 8.230 nan 0.000 0.483 918 V N 5.920 125.945 119.914 0.184 0.000 2.577 918 V HA 0.498 4.604 4.120 -0.024 0.000 0.303 918 V C -0.629 175.518 176.094 0.088 0.000 1.042 918 V CA -0.683 61.697 62.300 0.133 0.000 0.872 918 V CB 1.874 33.774 31.823 0.129 0.000 0.998 918 V HN 0.519 nan 8.190 nan 0.000 0.423 919 V N 3.715 123.663 119.914 0.058 0.000 2.444 919 V HA 0.936 5.042 4.120 -0.024 0.000 0.294 919 V C 0.502 176.491 176.094 -0.174 0.000 1.022 919 V CA -0.081 62.217 62.300 -0.004 0.000 0.850 919 V CB 1.542 33.477 31.823 0.187 0.000 0.992 919 V HN 1.005 nan 8.190 nan 0.000 0.426 920 G N 2.560 110.944 108.800 -0.695 0.000 2.680 920 G HA2 0.551 4.496 3.960 -0.024 0.000 0.290 920 G HA3 0.551 4.496 3.960 -0.024 0.000 0.290 920 G C -1.548 172.972 174.900 -0.634 0.000 1.355 920 G CA -0.626 43.990 45.100 -0.807 0.000 0.903 920 G HN 0.518 nan 8.290 nan 0.000 0.474 921 N N 0.081 118.475 118.700 -0.511 0.000 2.448 921 N HA 0.198 4.924 4.740 -0.024 0.000 0.279 921 N C 0.810 176.249 175.510 -0.118 0.000 1.025 921 N CA -0.644 52.140 53.050 -0.443 0.000 0.898 921 N CB 1.992 40.161 38.487 -0.529 0.000 1.303 921 N HN 0.317 nan 8.380 nan 0.000 0.495 922 K N 1.985 122.405 120.400 0.034 0.000 2.152 922 K HA -0.113 4.192 4.320 -0.024 0.000 0.206 922 K C 1.153 177.751 176.600 -0.003 0.000 1.048 922 K CA 1.335 57.672 56.287 0.082 0.000 0.933 922 K CB 0.275 32.773 32.500 -0.002 0.000 0.721 922 K HN 0.676 nan 8.250 nan 0.000 0.447 923 Q N -1.132 118.554 119.800 -0.191 0.000 2.187 923 Q HA -0.089 4.237 4.340 -0.024 0.000 0.199 923 Q C 1.032 176.855 176.000 -0.295 0.000 0.957 923 Q CA 1.179 56.731 55.803 -0.419 0.000 0.857 923 Q CB 0.210 28.384 28.738 -0.940 0.000 0.929 923 Q HN 0.379 nan 8.270 nan 0.000 0.453 924 Y N -1.889 118.495 120.300 0.141 0.000 2.512 924 Y HA 0.395 4.933 4.550 -0.021 0.000 0.268 924 Y C 0.896 176.574 175.900 -0.369 0.000 1.102 924 Y CA 0.327 58.455 58.100 0.048 0.000 1.261 924 Y CB 1.340 39.854 38.460 0.090 0.000 1.250 924 Y HN 0.025 nan 8.280 nan 0.000 0.506 925 G N 0.340 108.674 108.800 -0.776 0.000 2.324 925 G HA2 0.458 4.404 3.960 -0.024 0.000 0.293 925 G HA3 0.458 4.404 3.960 -0.024 0.000 0.293 925 G C -1.787 172.054 174.900 -1.764 0.000 1.297 925 G CA -0.916 43.266 45.100 -1.530 0.000 0.853 925 G HN 0.066 nan 8.290 nan 0.000 0.535 926 K N -1.367 118.180 120.400 -1.422 0.000 2.556 926 K HA 0.801 5.107 4.320 -0.024 0.000 0.274 926 K C -1.615 174.786 176.600 -0.331 0.000 0.966 926 K CA -1.041 54.704 56.287 -0.903 0.000 0.865 926 K CB 2.726 34.995 32.500 -0.385 0.000 1.444 926 K HN 0.822 nan 8.250 nan 0.000 0.433 927 I N 0.823 121.354 120.570 -0.065 0.000 2.465 927 I HA 0.301 4.457 4.170 -0.024 0.000 0.291 927 I C -1.452 174.496 176.117 -0.281 0.000 1.014 927 I CA -0.584 60.603 61.300 -0.189 0.000 1.093 927 I CB 1.979 39.872 38.000 -0.179 0.000 1.267 927 I HN 0.750 nan 8.210 nan 0.000 0.431 928 E N 7.148 127.128 120.200 -0.366 0.000 2.207 928 E HA 0.292 4.628 4.350 -0.024 0.000 0.250 928 E C -1.480 174.945 176.600 -0.292 0.000 0.890 928 E CA -0.525 55.750 56.400 -0.209 0.000 0.749 928 E CB 1.289 30.913 29.700 -0.128 0.000 1.193 928 E HN 0.371 nan 8.360 nan 0.000 0.423 929 F N 2.595 122.528 119.950 -0.027 0.000 2.504 929 F HA 0.076 4.589 4.527 -0.023 0.000 0.369 929 F C 1.296 177.076 175.800 -0.032 0.000 1.082 929 F CA 0.033 58.016 58.000 -0.029 0.000 1.216 929 F CB 0.565 39.556 39.000 -0.015 0.000 1.108 929 F HN 0.468 nan 8.300 nan 0.000 0.554 930 L N 1.458 122.736 121.223 0.092 0.000 2.556 930 L HA 0.153 4.479 4.340 -0.024 0.000 0.226 930 L C 0.111 177.008 176.870 0.045 0.000 1.089 930 L CA 0.236 55.096 54.840 0.034 0.000 0.864 930 L CB -0.145 41.903 42.059 -0.018 0.000 1.067 930 L HN 0.493 nan 8.230 nan 0.000 0.477 931 D N -0.253 120.190 120.400 0.072 0.000 2.326 931 D HA 0.331 4.957 4.640 -0.024 0.000 0.248 931 D C -2.338 173.989 176.300 0.044 0.000 1.001 931 D CA -1.672 52.355 54.000 0.045 0.000 0.961 931 D CB 0.908 41.727 40.800 0.032 0.000 1.183 931 D HN -0.247 nan 8.370 nan 0.000 0.502 932 P HA -0.010 nan 4.420 nan 0.000 0.263 932 P C -0.554 176.714 177.300 -0.054 0.000 1.175 932 P CA 0.063 63.147 63.100 -0.027 0.000 0.761 932 P CB 0.489 32.162 31.700 -0.045 0.000 0.794 933 V N 3.222 123.074 119.914 -0.104 0.000 2.483 933 V HA 0.208 4.313 4.120 -0.024 0.000 0.295 933 V C 0.132 176.143 176.094 -0.139 0.000 1.035 933 V CA -0.352 61.845 62.300 -0.173 0.000 0.896 933 V CB 1.736 33.348 31.823 -0.351 0.000 0.986 933 V HN 0.475 nan 8.190 nan 0.000 0.447 934 D N 4.293 124.622 120.400 -0.119 0.000 2.411 934 D HA 0.242 4.868 4.640 -0.024 0.000 0.225 934 D C 0.529 176.776 176.300 -0.088 0.000 1.156 934 D CA -0.054 53.890 54.000 -0.093 0.000 0.874 934 D CB 0.876 41.636 40.800 -0.066 0.000 1.034 934 D HN 0.448 nan 8.370 nan 0.000 0.502 935 L N 2.261 123.432 121.223 -0.086 0.000 2.653 935 L HA 0.138 4.464 4.340 -0.024 0.000 0.232 935 L C 0.619 177.463 176.870 -0.043 0.000 1.169 935 L CA -0.239 54.560 54.840 -0.069 0.000 0.951 935 L CB -0.293 41.721 42.059 -0.074 0.000 1.181 935 L HN 0.171 nan 8.230 nan 0.000 0.460 936 S N 0.388 116.066 115.700 -0.037 0.000 2.549 936 S HA 0.224 4.680 4.470 -0.024 0.000 0.286 936 S C 1.193 175.783 174.600 -0.016 0.000 1.314 936 S CA 0.602 58.788 58.200 -0.023 0.000 1.062 936 S CB 0.684 63.875 63.200 -0.016 0.000 0.865 936 S HN 0.599 nan 8.310 nan 0.000 0.498 937 D N 0.213 120.605 120.400 -0.013 0.000 2.495 937 D HA -0.196 4.430 4.640 -0.024 0.000 0.175 937 D C 0.206 176.497 176.300 -0.013 0.000 1.040 937 D CA 1.181 55.175 54.000 -0.010 0.000 1.049 937 D CB -2.253 38.544 40.800 -0.005 0.000 1.105 937 D HN 0.672 nan 8.370 nan 0.000 0.457 938 I N 1.498 122.058 120.570 -0.017 0.000 2.587 938 I HA 0.367 4.523 4.170 -0.024 0.000 0.284 938 I C -2.030 174.067 176.117 -0.034 0.000 1.134 938 I CA -1.409 59.876 61.300 -0.026 0.000 1.410 938 I CB 0.932 38.915 38.000 -0.028 0.000 1.392 938 I HN 0.144 nan 8.210 nan 0.000 0.545 939 P HA 0.105 nan 4.420 nan 0.000 0.270 939 P C 0.775 178.047 177.300 -0.046 0.000 1.242 939 P CA -0.108 62.969 63.100 -0.039 0.000 0.768 939 P CB 0.594 32.269 31.700 -0.042 0.000 0.820 940 L N 2.468 123.670 121.223 -0.036 0.000 2.081 940 L HA -0.171 4.155 4.340 -0.024 0.000 0.212 940 L C 2.464 179.309 176.870 -0.043 0.000 1.080 940 L CA 2.000 56.819 54.840 -0.036 0.000 0.754 940 L CB -1.053 40.992 42.059 -0.023 0.000 0.893 940 L HN 0.519 nan 8.230 nan 0.000 0.433 941 G N -0.855 107.919 108.800 -0.042 0.000 2.559 941 G HA2 -0.204 3.742 3.960 -0.024 0.000 0.216 941 G HA3 -0.204 3.742 3.960 -0.024 0.000 0.216 941 G C 1.654 176.508 174.900 -0.076 0.000 1.126 941 G CA 0.847 45.917 45.100 -0.050 0.000 0.778 941 G HN 0.517 nan 8.290 nan 0.000 0.543 942 S N -0.327 115.322 115.700 -0.085 0.000 2.558 942 S HA 0.175 4.630 4.470 -0.024 0.000 0.217 942 S C 2.072 176.586 174.600 -0.143 0.000 0.975 942 S CA -0.072 58.058 58.200 -0.117 0.000 0.912 942 S CB -0.135 62.993 63.200 -0.121 0.000 0.776 942 S HN 0.337 nan 8.310 nan 0.000 0.526 943 I N 1.392 121.894 120.570 -0.113 0.000 2.162 943 I HA -0.056 4.100 4.170 -0.024 0.000 0.238 943 I C 0.953 176.999 176.117 -0.118 0.000 1.076 943 I CA 0.171 61.412 61.300 -0.099 0.000 1.353 943 I CB -0.593 37.379 38.000 -0.047 0.000 1.063 943 I HN 0.302 nan 8.210 nan 0.000 0.408 944 C N 2.388 121.605 119.300 -0.139 0.000 2.629 944 C HA 0.044 4.490 4.460 -0.024 0.000 0.410 944 C C 1.095 175.759 174.990 -0.543 0.000 1.339 944 C CA -0.236 58.604 59.018 -0.297 0.000 1.810 944 C CB -0.380 27.216 27.740 -0.239 0.000 2.549 944 C HN 0.602 nan 8.230 nan 0.000 0.589 945 D N 0.797 120.734 120.400 -0.773 0.000 2.981 945 D HA -0.156 4.470 4.640 -0.024 0.000 0.223 945 D C 0.295 176.439 176.300 -0.260 0.000 1.151 945 D CA 1.887 55.518 54.000 -0.615 0.000 0.827 945 D CB -0.578 39.747 40.800 -0.791 0.000 1.101 945 D HN 0.874 nan 8.370 nan 0.000 0.426 946 D N -1.656 118.614 120.400 -0.217 0.000 2.757 946 D HA 0.119 4.745 4.640 -0.024 0.000 0.142 946 D C 1.967 178.149 176.300 -0.196 0.000 1.491 946 D CA 0.138 54.036 54.000 -0.170 0.000 1.531 946 D CB -0.557 40.145 40.800 -0.162 0.000 1.709 946 D HN 0.209 nan 8.370 nan 0.000 0.246 947 L N 0.787 121.860 121.223 -0.250 0.000 2.093 947 L HA 0.119 4.445 4.340 -0.024 0.000 0.208 947 L C 0.411 177.194 176.870 -0.145 0.000 1.085 947 L CA 0.756 55.389 54.840 -0.345 0.000 0.755 947 L CB 0.235 42.041 42.059 -0.420 0.000 0.904 947 L HN -0.050 nan 8.230 nan 0.000 0.435 948 V N 0.461 120.313 119.914 -0.103 0.000 2.443 948 V HA 0.388 4.494 4.120 -0.024 0.000 0.293 948 V C -0.431 175.610 176.094 -0.088 0.000 1.021 948 V CA -0.538 61.715 62.300 -0.078 0.000 0.848 948 V CB 2.156 34.007 31.823 0.046 0.000 0.998 948 V HN -0.214 nan 8.190 nan 0.000 0.424 949 V N 5.526 125.322 119.914 -0.197 0.000 2.577 949 V HA 0.577 4.683 4.120 -0.024 0.000 0.303 949 V C -1.082 174.842 176.094 -0.284 0.000 1.042 949 V CA -0.508 61.766 62.300 -0.043 0.000 0.872 949 V CB 1.962 33.772 31.823 -0.021 0.000 0.998 949 V HN 0.679 nan 8.190 nan 0.000 0.423 950 F N 3.214 123.294 119.950 0.216 0.000 2.467 950 F HA 0.656 5.172 4.527 -0.019 0.000 0.336 950 F C 0.444 176.284 175.800 0.066 0.000 1.123 950 F CA -0.316 57.748 58.000 0.106 0.000 0.964 950 F CB 1.817 40.860 39.000 0.072 0.000 1.136 950 F HN 0.420 nan 8.300 nan 0.000 0.447 951 Q N 3.257 123.061 119.800 0.006 0.000 2.572 951 Q HA 0.514 4.840 4.340 -0.024 0.000 0.284 951 Q C -2.419 173.182 176.000 -0.665 0.000 1.091 951 Q CA -2.208 53.336 55.803 -0.433 0.000 0.840 951 Q CB 1.730 30.345 28.738 -0.206 0.000 1.433 951 Q HN 0.253 nan 8.270 nan 0.000 0.471 955 V N 5.918 125.868 119.914 0.060 0.000 2.357 955 V HA 0.575 4.681 4.120 -0.024 0.000 0.284 955 V C -0.425 175.616 176.094 -0.089 0.000 1.018 955 V CA -0.556 61.701 62.300 -0.071 0.000 0.841 955 V CB 1.181 33.026 31.823 0.036 0.000 0.991 955 V HN 0.768 nan 8.190 nan 0.000 0.437 956 L N 6.429 127.555 121.223 -0.162 0.000 2.316 956 L HA 0.596 4.922 4.340 -0.024 0.000 0.280 956 L C -0.769 176.045 176.870 -0.093 0.000 1.006 956 L CA -0.300 54.488 54.840 -0.087 0.000 0.836 956 L CB 1.520 43.540 42.059 -0.064 0.000 1.221 956 L HN 0.445 nan 8.230 nan 0.000 0.418 957 L N 3.983 125.197 121.223 -0.016 0.000 2.322 957 L HA 0.402 4.728 4.340 -0.024 0.000 0.281 957 L C -0.378 176.611 176.870 0.199 0.000 1.014 957 L CA -0.895 53.990 54.840 0.075 0.000 0.815 957 L CB 0.984 43.099 42.059 0.094 0.000 1.247 957 L HN 0.473 nan 8.230 nan 0.000 0.421 958 Y N 1.520 121.799 120.300 -0.036 0.000 3.396 958 Y HA -0.333 4.202 4.550 -0.024 0.000 0.214 958 Y C 1.625 177.507 175.900 -0.030 0.000 1.203 958 Y CA 0.852 58.935 58.100 -0.029 0.000 1.401 958 Y CB -1.566 36.882 38.460 -0.020 0.000 1.409 958 Y HN 0.735 nan 8.280 nan 0.000 0.594 959 N N 0.399 119.124 118.700 0.041 0.000 2.396 959 N HA -0.127 4.599 4.740 -0.024 0.000 0.180 959 N C 0.758 176.271 175.510 0.004 0.000 1.028 959 N CA 1.111 54.173 53.050 0.019 0.000 0.893 959 N CB 0.089 38.571 38.487 -0.008 0.000 0.967 959 N HN 0.481 nan 8.380 nan 0.000 0.440 960 N N -0.069 118.617 118.700 -0.022 0.000 2.251 960 N HA 0.083 4.809 4.740 -0.024 0.000 0.217 960 N C -0.846 174.652 175.510 -0.019 0.000 1.124 960 N CA 0.083 53.116 53.050 -0.028 0.000 0.843 960 N CB 1.030 39.485 38.487 -0.053 0.000 1.024 960 N HN -0.052 nan 8.380 nan 0.000 0.501 961 S N -0.370 115.340 115.700 0.017 0.000 2.473 961 S HA 0.208 4.664 4.470 -0.024 0.000 0.307 961 S C 1.413 176.053 174.600 0.067 0.000 1.094 961 S CA -0.685 57.546 58.200 0.051 0.000 1.070 961 S CB 2.088 65.371 63.200 0.140 0.000 1.019 961 S HN 0.349 nan 8.310 nan 0.000 0.480 962 T N 0.544 115.125 114.554 0.046 0.000 2.857 962 T HA 0.049 4.385 4.350 -0.024 0.000 0.266 962 T C 0.526 175.247 174.700 0.036 0.000 1.048 962 T CA 0.812 62.932 62.100 0.032 0.000 1.139 962 T CB -0.160 68.719 68.868 0.019 0.000 0.874 962 T HN 0.464 nan 8.240 nan 0.000 0.455 963 N N 0.675 119.407 118.700 0.052 0.000 2.312 963 N HA 0.598 5.324 4.740 -0.024 0.000 0.296 963 N C -1.111 174.425 175.510 0.043 0.000 1.193 963 N CA -0.532 52.536 53.050 0.030 0.000 0.773 963 N CB 2.824 41.320 38.487 0.016 0.000 1.435 963 N HN 0.327 nan 8.380 nan 0.000 0.484 964 V N -1.589 118.295 119.914 -0.049 0.000 3.074 964 V HA 0.730 4.836 4.120 -0.024 0.000 0.314 964 V C -2.371 173.628 176.094 -0.159 0.000 1.117 964 V CA -1.687 60.494 62.300 -0.199 0.000 1.014 964 V CB 1.266 32.874 31.823 -0.357 0.000 1.057 964 V HN 0.504 nan 8.190 nan 0.000 0.438 965 P HA 0.391 nan 4.420 nan 0.000 0.273 965 P C -0.003 177.230 177.300 -0.111 0.000 1.250 965 P CA 0.438 63.471 63.100 -0.112 0.000 0.793 965 P CB 0.124 31.767 31.700 -0.096 0.000 1.011 966 E N 0.874 121.026 120.200 -0.080 0.000 2.415 966 E HA 0.006 4.341 4.350 -0.024 0.000 0.262 966 E C 0.162 176.705 176.600 -0.095 0.000 1.038 966 E CA -0.284 56.065 56.400 -0.084 0.000 0.921 966 E CB -0.344 29.319 29.700 -0.063 0.000 0.950 966 E HN 0.378 nan 8.360 nan 0.000 0.438 967 K N 0.309 120.621 120.400 -0.147 0.000 2.504 967 K HA 0.235 4.541 4.320 -0.024 0.000 0.278 967 K C 1.336 177.883 176.600 -0.089 0.000 1.025 967 K CA 1.644 57.794 56.287 -0.229 0.000 1.093 967 K CB 0.067 32.228 32.500 -0.564 0.000 0.873 967 K HN 1.104 nan 8.250 nan 0.000 0.483 968 G N 2.266 111.118 108.800 0.088 0.000 2.199 968 G HA2 -0.227 3.718 3.960 -0.024 0.000 0.254 968 G HA3 -0.227 3.718 3.960 -0.024 0.000 0.254 968 G C -0.232 174.692 174.900 0.040 0.000 0.982 968 G CA -0.024 45.146 45.100 0.117 0.000 0.632 968 G HN 0.458 nan 8.290 nan 0.000 0.529 969 K N 0.635 121.036 120.400 0.002 0.000 2.156 969 K HA 0.672 4.978 4.320 -0.024 0.000 0.250 969 K C 1.164 177.740 176.600 -0.041 0.000 0.955 969 K CA 0.092 56.365 56.287 -0.022 0.000 0.855 969 K CB 1.277 33.758 32.500 -0.031 0.000 1.101 969 K HN 1.329 nan 8.250 nan 0.000 0.434 970 G N 1.015 109.786 108.800 -0.049 0.000 2.574 970 G HA2 -0.331 3.615 3.960 -0.024 0.000 0.286 970 G HA3 -0.331 3.615 3.960 -0.024 0.000 0.286 970 G C 0.616 175.451 174.900 -0.109 0.000 1.212 970 G CA 0.218 45.280 45.100 -0.063 0.000 0.979 970 G HN 0.506 nan 8.290 nan 0.000 0.557 971 L N 1.209 122.364 121.223 -0.113 0.000 2.599 971 L HA 0.163 4.489 4.340 -0.024 0.000 0.230 971 L C 1.446 178.314 176.870 -0.003 0.000 1.141 971 L CA 0.292 55.025 54.840 -0.179 0.000 0.877 971 L CB -0.223 41.789 42.059 -0.080 0.000 1.009 971 L HN 0.402 nan 8.230 nan 0.000 0.447 972 N N 1.034 119.722 118.700 -0.019 0.000 3.303 972 N HA 0.154 4.880 4.740 -0.024 0.000 0.304 972 N C -0.562 175.044 175.510 0.161 0.000 1.302 972 N CA 0.016 53.094 53.050 0.046 0.000 1.213 972 N CB -0.065 38.400 38.487 -0.037 0.000 1.481 972 N HN 0.101 nan 8.380 nan 0.000 0.546 973 V N -1.584 118.437 119.914 0.178 0.000 3.105 973 V HA 0.620 4.726 4.120 -0.024 0.000 0.311 973 V C 0.213 176.366 176.094 0.098 0.000 1.287 973 V CA -1.410 60.972 62.300 0.137 0.000 1.066 973 V CB 1.278 33.166 31.823 0.108 0.000 1.105 973 V HN 0.096 nan 8.190 nan 0.000 0.462 974 R N 0.574 121.077 120.500 0.005 0.000 2.543 974 R HA 0.680 5.005 4.340 -0.024 0.000 0.277 974 R C -0.261 176.040 176.300 0.002 0.000 1.074 974 R CA 0.752 56.829 56.100 -0.038 0.000 1.076 974 R CB 0.690 30.947 30.300 -0.071 0.000 0.993 974 R HN 1.407 nan 8.270 nan 0.000 0.459 975 A N 3.740 126.506 122.820 -0.091 0.000 2.612 975 A HA 0.462 4.768 4.320 -0.024 0.000 0.293 975 A C -1.492 175.928 177.584 -0.274 0.000 1.075 975 A CA -0.838 51.050 52.037 -0.248 0.000 0.680 975 A CB 1.528 20.231 19.000 -0.495 0.000 1.279 975 A HN 0.784 nan 8.150 nan 0.000 0.411 976 R N 1.307 121.607 120.500 -0.335 0.000 2.437 976 R HA 0.744 5.070 4.340 -0.024 0.000 0.310 976 R C -1.647 174.358 176.300 -0.492 0.000 0.955 976 R CA -0.477 55.398 56.100 -0.374 0.000 0.851 976 R CB 0.844 30.990 30.300 -0.257 0.000 1.161 976 R HN 0.660 nan 8.270 nan 0.000 0.446 977 I N 2.817 122.925 120.570 -0.770 0.000 2.404 977 I HA 0.293 4.448 4.170 -0.024 0.000 0.293 977 I C -0.479 175.216 176.117 -0.703 0.000 0.992 977 I CA -0.705 60.121 61.300 -0.789 0.000 1.149 977 I CB 2.288 39.642 38.000 -1.077 0.000 1.315 977 I HN 0.578 nan 8.210 nan 0.000 0.446 978 S N 4.504 119.945 115.700 -0.431 0.000 2.473 978 S HA 0.508 4.964 4.470 -0.024 0.000 0.307 978 S C -0.838 173.527 174.600 -0.392 0.000 1.094 978 S CA -0.554 57.447 58.200 -0.330 0.000 1.070 978 S CB 1.399 64.478 63.200 -0.202 0.000 1.019 978 S HN 0.576 nan 8.310 nan 0.000 0.480 979 C N 3.776 122.982 119.300 -0.157 0.000 2.379 979 C HA 0.635 5.081 4.460 -0.024 0.000 0.323 979 C C -0.822 174.221 174.990 0.087 0.000 1.262 979 C CA -0.959 58.023 59.018 -0.058 0.000 1.581 979 C CB -0.477 27.426 27.740 0.272 0.000 2.221 979 C HN 0.795 nan 8.230 nan 0.000 0.497 980 Y N 1.773 122.153 120.300 0.133 0.000 2.419 980 Y HA 0.371 4.911 4.550 -0.016 0.000 0.328 980 Y C 1.055 177.027 175.900 0.120 0.000 1.162 980 Y CA -0.949 57.205 58.100 0.089 0.000 1.174 980 Y CB 0.431 38.917 38.460 0.044 0.000 1.228 980 Y HN 0.732 nan 8.280 nan 0.000 0.473 981 N N -0.554 118.269 118.700 0.205 0.000 2.727 981 N HA -0.202 4.524 4.740 -0.024 0.000 0.249 981 N C -1.276 174.267 175.510 0.056 0.000 1.048 981 N CA 0.537 53.652 53.050 0.108 0.000 0.714 981 N CB -1.562 37.111 38.487 0.309 0.000 0.959 981 N HN 0.448 nan 8.380 nan 0.000 0.544 982 C N 1.514 120.807 119.300 -0.012 0.000 2.373 982 C HA 0.485 4.931 4.460 -0.024 0.000 0.354 982 C C 0.367 175.365 174.990 0.013 0.000 1.249 982 C CA -0.328 58.771 59.018 0.135 0.000 1.784 982 C CB -1.218 26.705 27.740 0.305 0.000 2.408 982 C HN 0.271 nan 8.230 nan 0.000 0.542 983 Y N 2.509 122.926 120.300 0.196 0.000 2.504 983 Y HA 0.446 4.980 4.550 -0.026 0.000 0.344 983 Y C -2.168 173.513 175.900 -0.365 0.000 1.023 983 Y CA -2.396 55.723 58.100 0.032 0.000 1.020 983 Y CB 0.909 39.401 38.460 0.055 0.000 1.282 983 Y HN 0.483 nan 8.280 nan 0.000 0.454 984 P HA 0.196 nan 4.420 nan 0.000 0.270 984 P C -0.995 176.166 177.300 -0.231 0.000 1.223 984 P CA -0.070 62.698 63.100 -0.553 0.000 0.785 984 P CB 0.689 32.118 31.700 -0.452 0.000 0.923 985 L N -0.602 120.503 121.223 -0.198 0.000 2.334 985 L HA 0.472 4.798 4.340 -0.024 0.000 0.276 985 L C 0.892 177.692 176.870 -0.117 0.000 1.014 985 L CA -1.048 53.721 54.840 -0.118 0.000 0.815 985 L CB 0.979 42.991 42.059 -0.080 0.000 1.268 985 L HN 0.348 nan 8.230 nan 0.000 0.428 986 D N 1.541 121.882 120.400 -0.100 0.000 2.520 986 D HA -0.015 4.611 4.640 -0.024 0.000 0.243 986 D C 0.888 177.155 176.300 -0.056 0.000 1.160 986 D CA 0.069 54.022 54.000 -0.079 0.000 0.877 986 D CB 0.524 41.288 40.800 -0.061 0.000 1.150 986 D HN 0.761 nan 8.370 nan 0.000 0.494 987 K N 1.017 121.387 120.400 -0.049 0.000 2.442 987 K HA -0.074 4.232 4.320 -0.024 0.000 0.198 987 K C 1.891 178.477 176.600 -0.024 0.000 1.042 987 K CA 1.066 57.332 56.287 -0.035 0.000 0.958 987 K CB 0.169 32.652 32.500 -0.029 0.000 0.766 987 K HN 0.407 nan 8.250 nan 0.000 0.474 988 S N -0.807 114.880 115.700 -0.022 0.000 2.398 988 S HA -0.063 4.393 4.470 -0.024 0.000 0.220 988 S C 1.764 176.355 174.600 -0.015 0.000 1.046 988 S CA 1.358 59.549 58.200 -0.015 0.000 0.953 988 S CB 0.233 63.426 63.200 -0.011 0.000 0.856 988 S HN 0.595 nan 8.310 nan 0.000 0.506 989 T N -0.787 113.755 114.554 -0.019 0.000 3.057 989 T HA 0.237 4.573 4.350 -0.024 0.000 0.254 989 T C 0.627 175.317 174.700 -0.017 0.000 1.094 989 T CA -0.020 62.070 62.100 -0.016 0.000 1.088 989 T CB -0.188 68.670 68.868 -0.017 0.000 0.934 989 T HN 0.326 nan 8.240 nan 0.000 0.497 990 R N 0.445 120.931 120.500 -0.024 0.000 3.863 990 R HA -0.142 4.184 4.340 -0.024 0.000 0.313 990 R C 0.314 176.601 176.300 -0.022 0.000 1.202 990 R CA 1.065 57.150 56.100 -0.025 0.000 0.852 990 R CB -2.697 27.593 30.300 -0.016 0.000 1.292 990 R HN 0.757 nan 8.270 nan 0.000 0.519 991 K N 1.895 122.279 120.400 -0.028 0.000 2.237 991 K HA 0.329 4.635 4.320 -0.024 0.000 0.270 991 K C -2.106 174.466 176.600 -0.046 0.000 1.015 991 K CA -1.371 54.898 56.287 -0.029 0.000 0.949 991 K CB -0.121 32.360 32.500 -0.033 0.000 0.976 991 K HN -0.049 nan 8.250 nan 0.000 0.472 992 P HA 0.168 nan 4.420 nan 0.000 0.271 992 P C -0.524 176.693 177.300 -0.139 0.000 1.226 992 P CA -0.069 62.992 63.100 -0.065 0.000 0.765 992 P CB 0.154 31.824 31.700 -0.050 0.000 0.835 993 I N 4.349 124.837 120.570 -0.136 0.000 2.406 993 I HA 0.045 4.201 4.170 -0.024 0.000 0.293 993 I C 1.470 177.477 176.117 -0.183 0.000 1.101 993 I CA 0.386 61.587 61.300 -0.165 0.000 1.334 993 I CB 0.049 37.909 38.000 -0.234 0.000 1.421 993 I HN 0.292 nan 8.210 nan 0.000 0.513 994 K N 2.809 123.060 120.400 -0.249 0.000 2.358 994 K HA 0.029 4.335 4.320 -0.024 0.000 0.197 994 K C 0.212 176.754 176.600 -0.096 0.000 1.025 994 K CA -0.186 55.880 56.287 -0.369 0.000 1.104 994 K CB 0.167 32.367 32.500 -0.500 0.000 0.855 994 K HN 0.493 nan 8.250 nan 0.000 0.531 995 D N 2.455 122.846 120.400 -0.015 0.000 2.368 995 D HA -0.016 4.610 4.640 -0.024 0.000 0.268 995 D C -1.480 174.893 176.300 0.122 0.000 1.298 995 D CA -1.772 52.267 54.000 0.065 0.000 0.938 995 D CB 1.163 42.036 40.800 0.121 0.000 1.101 995 D HN -0.002 nan 8.370 nan 0.000 0.509 996 P HA -0.070 nan 4.420 nan 0.000 0.226 996 P C 0.097 177.477 177.300 0.133 0.000 1.153 996 P CA 0.763 63.945 63.100 0.136 0.000 0.777 996 P CB 0.278 32.037 31.700 0.099 0.000 0.794 997 N N -1.996 116.773 118.700 0.114 0.000 2.299 997 N HA -0.036 4.690 4.740 -0.024 0.000 0.187 997 N C 0.797 176.372 175.510 0.109 0.000 1.099 997 N CA -0.119 52.988 53.050 0.094 0.000 0.867 997 N CB -0.525 37.994 38.487 0.054 0.000 0.974 997 N HN 0.192 nan 8.380 nan 0.000 0.477 998 H N 1.676 120.780 119.070 0.057 0.000 3.064 998 H HA 0.052 4.593 4.556 -0.024 0.000 0.329 998 H C 0.901 176.266 175.328 0.062 0.000 1.020 998 H CA 0.885 56.964 56.048 0.051 0.000 1.402 998 H CB 0.645 30.436 29.762 0.048 0.000 1.379 998 H HN 0.125 nan 8.280 nan 0.000 0.594 999 R N 3.705 124.237 120.500 0.052 0.000 2.249 999 R HA -0.059 4.267 4.340 -0.024 0.000 0.230 999 R C 1.303 177.741 176.300 0.230 0.000 1.121 999 R CA 0.441 56.610 56.100 0.115 0.000 0.997 999 R CB 0.062 30.373 30.300 0.019 0.000 0.867 999 R HN 0.547 nan 8.270 nan 0.000 0.465 1003 R N -0.703 119.848 120.500 0.085 0.000 2.092 1003 R HA 0.020 4.346 4.340 -0.024 0.000 0.231 1003 R C 2.275 178.609 176.300 0.056 0.000 1.119 1003 R CA 1.600 57.731 56.100 0.052 0.000 0.970 1003 R CB -0.302 30.034 30.300 0.060 0.000 0.864 1003 R HN 0.494 nan 8.270 nan 0.000 0.440 1004 Y N 1.694 121.950 120.300 -0.073 0.000 2.181 1004 Y HA -0.171 4.365 4.550 -0.025 0.000 0.288 1004 Y C 2.291 178.034 175.900 -0.262 0.000 1.146 1004 Y CA 1.146 59.145 58.100 -0.168 0.000 1.164 1004 Y CB -0.341 38.014 38.460 -0.175 0.000 0.982 1004 Y HN -0.075 nan 8.280 nan 0.000 0.515 1005 S N 0.259 115.815 115.700 -0.240 0.000 2.359 1005 S HA -0.183 4.273 4.470 -0.024 0.000 0.224 1005 S C 1.800 176.156 174.600 -0.406 0.000 1.035 1005 S CA 1.468 59.473 58.200 -0.326 0.000 1.018 1005 S CB -0.262 62.904 63.200 -0.057 0.000 0.876 1005 S HN 0.483 nan 8.310 nan 0.000 0.448 1006 E N 1.196 121.247 120.200 -0.250 0.000 2.110 1006 E HA -0.109 4.226 4.350 -0.024 0.000 0.193 1006 E C 2.001 178.461 176.600 -0.233 0.000 0.988 1006 E CA 0.921 57.180 56.400 -0.234 0.000 0.804 1006 E CB -0.220 29.403 29.700 -0.129 0.000 0.745 1006 E HN 0.465 nan 8.360 nan 0.000 0.458 1007 K N 0.609 120.888 120.400 -0.201 0.000 2.103 1007 K HA -0.018 4.288 4.320 -0.024 0.000 0.204 1007 K C 2.308 178.747 176.600 -0.268 0.000 1.052 1007 K CA 0.386 56.564 56.287 -0.181 0.000 0.945 1007 K CB -0.041 32.401 32.500 -0.096 0.000 0.722 1007 K HN 0.012 nan 8.250 nan 0.000 0.443 1008 L N 0.905 121.872 121.223 -0.427 0.000 2.127 1008 L HA -0.222 4.104 4.340 -0.024 0.000 0.211 1008 L C 2.175 178.922 176.870 -0.205 0.000 1.089 1008 L CA 1.406 55.971 54.840 -0.458 0.000 0.757 1008 L CB -0.293 41.335 42.059 -0.719 0.000 0.899 1008 L HN 0.133 nan 8.230 nan 0.000 0.434 1009 K N 0.110 120.310 120.400 -0.333 0.000 2.211 1009 K HA -0.149 4.157 4.320 -0.024 0.000 0.203 1009 K C 1.825 178.349 176.600 -0.126 0.000 1.050 1009 K CA 1.023 57.147 56.287 -0.271 0.000 0.945 1009 K CB 0.005 32.239 32.500 -0.443 0.000 0.732 1009 K HN 0.319 nan 8.250 nan 0.000 0.451 1010 K N 0.620 120.933 120.400 -0.145 0.000 2.426 1010 K HA 0.115 4.421 4.320 -0.024 0.000 0.193 1010 K C 0.320 176.859 176.600 -0.102 0.000 1.028 1010 K CA 0.034 56.255 56.287 -0.109 0.000 1.047 1010 K CB 0.162 32.600 32.500 -0.104 0.000 0.821 1010 K HN 0.089 nan 8.250 nan 0.000 0.513 1011 I N 3.718 124.221 120.570 -0.112 0.000 2.742 1011 I HA -0.034 4.122 4.170 -0.024 0.000 0.287 1011 I C -2.213 173.844 176.117 -0.101 0.000 1.186 1011 I CA -1.692 59.542 61.300 -0.110 0.000 1.417 1011 I CB -0.069 37.843 38.000 -0.148 0.000 1.377 1011 I HN -0.218 nan 8.210 nan 0.000 0.556 1012 P HA -0.021 nan 4.420 nan 0.000 0.265 1012 P C -0.218 177.062 177.300 -0.034 0.000 1.193 1012 P CA 0.428 63.454 63.100 -0.123 0.000 0.765 1012 P CB 0.254 31.903 31.700 -0.085 0.000 0.823 1013 H N -1.260 117.754 119.070 -0.094 0.000 2.969 1013 H HA -0.111 4.431 4.556 -0.024 0.000 0.269 1013 H C 0.061 175.312 175.328 -0.128 0.000 1.230 1013 H CA 1.329 57.317 56.048 -0.099 0.000 1.123 1013 H CB -2.034 27.711 29.762 -0.028 0.000 1.289 1013 H HN 0.540 nan 8.280 nan 0.000 0.364 1014 T N -1.876 112.602 114.554 -0.127 0.000 2.907 1014 T HA 0.538 4.874 4.350 -0.024 0.000 0.292 1014 T C -0.277 174.287 174.700 -0.228 0.000 1.043 1014 T CA -0.918 61.141 62.100 -0.067 0.000 1.003 1014 T CB 2.736 71.513 68.868 -0.150 0.000 1.084 1014 T HN 0.273 nan 8.240 nan 0.000 0.483 1015 H N 2.074 121.274 119.070 0.217 0.000 2.683 1015 H HA 0.278 4.819 4.556 -0.024 0.000 0.270 1015 H C -0.539 174.938 175.328 0.250 0.000 1.201 1015 H CA -0.930 55.231 56.048 0.189 0.000 1.277 1015 H CB 0.194 30.031 29.762 0.125 0.000 1.400 1015 H HN 0.673 nan 8.280 nan 0.000 0.504 1016 F N 2.814 122.891 119.950 0.211 0.000 2.604 1016 F HA -0.117 4.397 4.527 -0.022 0.000 0.393 1016 F C 1.006 176.916 175.800 0.183 0.000 1.043 1016 F CA 0.860 58.989 58.000 0.214 0.000 1.227 1016 F CB 0.702 39.792 39.000 0.150 0.000 1.016 1016 F HN 0.540 nan 8.300 nan 0.000 0.556 1017 E N 2.135 122.132 120.200 -0.340 0.000 2.192 1017 E HA 0.107 4.443 4.350 -0.024 0.000 0.196 1017 E C -0.179 176.174 176.600 -0.411 0.000 0.922 1017 E CA 0.567 56.838 56.400 -0.215 0.000 0.924 1017 E CB 0.526 30.140 29.700 -0.144 0.000 0.911 1017 E HN 0.573 nan 8.360 nan 0.000 0.478 1018 S N -0.706 114.571 115.700 -0.704 0.000 2.570 1018 S HA 0.491 4.946 4.470 -0.024 0.000 0.270 1018 S C -1.632 172.870 174.600 -0.164 0.000 1.149 1018 S CA -0.884 57.109 58.200 -0.345 0.000 0.837 1018 S CB 1.847 64.992 63.200 -0.092 0.000 1.124 1018 S HN 0.217 nan 8.310 nan 0.000 0.465 1019 Y N 1.318 121.666 120.300 0.079 0.000 2.361 1019 Y HA 0.575 5.113 4.550 -0.020 0.000 0.328 1019 Y C -1.860 174.130 175.900 0.151 0.000 1.044 1019 Y CA -0.797 57.409 58.100 0.177 0.000 1.085 1019 Y CB 1.828 40.467 38.460 0.299 0.000 1.194 1019 Y HN 0.894 nan 8.280 nan 0.000 0.438 1020 D N 8.575 128.615 120.400 -0.599 0.000 2.427 1020 D HA 0.376 5.002 4.640 -0.024 0.000 0.226 1020 D C -2.128 173.732 176.300 -0.733 0.000 1.076 1020 D CA -2.614 51.106 54.000 -0.467 0.000 0.849 1020 D CB 2.124 42.798 40.800 -0.210 0.000 1.052 1020 D HN 0.319 nan 8.370 nan 0.000 0.515 1021 P HA -0.083 nan 4.420 nan 0.000 0.219 1021 P C 0.900 178.252 177.300 0.087 0.000 1.146 1021 P CA 0.860 63.871 63.100 -0.149 0.000 0.808 1021 P CB 0.303 32.062 31.700 0.098 0.000 0.779 1022 A N 0.125 122.959 122.820 0.023 0.000 1.898 1022 A HA -0.092 4.213 4.320 -0.024 0.000 0.214 1022 A C 2.281 179.953 177.584 0.148 0.000 1.183 1022 A CA 2.006 54.100 52.037 0.096 0.000 0.622 1022 A CB -1.176 17.848 19.000 0.040 0.000 0.824 1022 A HN 0.342 nan 8.150 nan 0.000 0.444 1023 S N -2.461 113.261 115.700 0.038 0.000 2.492 1023 S HA 0.386 4.842 4.470 -0.024 0.000 0.218 1023 S C 1.475 176.054 174.600 -0.034 0.000 1.016 1023 S CA 1.081 59.309 58.200 0.045 0.000 0.916 1023 S CB -0.075 63.110 63.200 -0.025 0.000 0.791 1023 S HN 1.881 nan 8.310 nan 0.000 0.513 1024 G N 1.179 109.809 108.800 -0.282 0.000 2.143 1024 G HA2 -0.235 3.711 3.960 -0.024 0.000 0.248 1024 G HA3 -0.235 3.711 3.960 -0.024 0.000 0.248 1024 G C 0.078 174.941 174.900 -0.063 0.000 0.991 1024 G CA 0.370 45.151 45.100 -0.532 0.000 0.689 1024 G HN 0.600 nan 8.290 nan 0.000 0.522 1025 T N 0.640 115.179 114.554 -0.025 0.000 2.794 1025 T HA 0.448 4.784 4.350 -0.024 0.000 0.296 1025 T C -0.481 174.378 174.700 0.264 0.000 0.949 1025 T CA 0.143 62.337 62.100 0.156 0.000 1.101 1025 T CB 1.291 70.228 68.868 0.116 0.000 0.905 1025 T HN 0.519 nan 8.240 nan 0.000 0.516 1026 Y N 3.362 123.790 120.300 0.212 0.000 2.341 1026 Y HA 0.567 5.102 4.550 -0.024 0.000 0.338 1026 Y C -0.739 175.237 175.900 0.128 0.000 0.965 1026 Y CA -2.050 56.185 58.100 0.226 0.000 1.108 1026 Y CB 0.817 39.413 38.460 0.226 0.000 1.180 1026 Y HN 0.751 nan 8.280 nan 0.000 0.458 1027 C N 9.252 128.440 119.300 -0.187 0.000 2.455 1027 C HA 0.906 5.352 4.460 -0.024 0.000 0.320 1027 C C -1.211 173.550 174.990 -0.381 0.000 1.226 1027 C CA -0.686 58.133 59.018 -0.333 0.000 1.569 1027 C CB -0.905 26.712 27.740 -0.206 0.000 2.200 1027 C HN 0.848 nan 8.230 nan 0.000 0.491 1028 F N 2.727 122.354 119.950 -0.539 0.000 2.711 1028 F HA 0.790 5.303 4.527 -0.023 0.000 0.313 1028 F C -0.396 175.290 175.800 -0.191 0.000 1.141 1028 F CA -0.499 57.291 58.000 -0.350 0.000 0.941 1028 F CB 1.161 39.947 39.000 -0.358 0.000 1.349 1028 F HN 0.571 nan 8.300 nan 0.000 0.464 1029 T N -0.080 114.506 114.554 0.052 0.000 2.932 1029 T HA 0.803 5.138 4.350 -0.024 0.000 0.289 1029 T C -0.842 173.982 174.700 0.206 0.000 1.039 1029 T CA -0.432 61.666 62.100 -0.002 0.000 1.024 1029 T CB 1.613 70.495 68.868 0.022 0.000 1.090 1029 T HN 1.593 nan 8.240 nan 0.000 0.496 1030 V N -0.336 119.640 119.914 0.103 0.000 2.656 1030 V HA 0.509 4.614 4.120 -0.024 0.000 0.307 1030 V C 0.083 176.236 176.094 0.098 0.000 1.051 1030 V CA -0.884 61.506 62.300 0.150 0.000 0.893 1030 V CB 1.830 33.727 31.823 0.122 0.000 0.999 1030 V HN 0.829 nan 8.190 nan 0.000 0.426 1031 D N 1.005 121.481 120.400 0.126 0.000 2.117 1031 D HA -0.028 4.598 4.640 -0.024 0.000 0.198 1031 D C 0.390 176.438 176.300 -0.420 0.000 0.982 1031 D CA 1.903 55.853 54.000 -0.082 0.000 0.828 1031 D CB -0.028 40.797 40.800 0.042 0.000 0.967 1031 D HN 0.769 nan 8.370 nan 0.000 0.464 1032 H N -1.082 118.040 119.070 0.087 0.000 3.078 1032 H HA 0.438 4.980 4.556 -0.023 0.000 0.319 1032 H C 0.478 175.830 175.328 0.041 0.000 0.995 1032 H CA -0.505 55.576 56.048 0.054 0.000 1.417 1032 H CB 1.950 31.727 29.762 0.024 0.000 1.598 1032 H HN -0.088 nan 8.280 nan 0.000 0.515 1033 A N 3.380 126.283 122.820 0.139 0.000 1.978 1033 A HA -0.102 4.204 4.320 -0.024 0.000 0.220 1033 A C 1.805 179.429 177.584 0.066 0.000 1.170 1033 A CA 1.142 53.243 52.037 0.107 0.000 0.636 1033 A CB -0.241 18.867 19.000 0.180 0.000 0.810 1033 A HN 0.619 nan 8.150 nan 0.000 0.448 1034 L N -1.036 120.200 121.223 0.022 0.000 2.592 1034 L HA 0.240 4.566 4.340 -0.024 0.000 0.227 1034 L C 1.374 178.193 176.870 -0.083 0.000 1.127 1034 L CA 0.150 54.954 54.840 -0.060 0.000 0.884 1034 L CB -0.832 41.110 42.059 -0.196 0.000 1.065 1034 L HN 0.534 nan 8.230 nan 0.000 0.457 1035 E N 0.000 120.154 120.200 -0.077 0.000 2.725 1035 E HA 0.000 4.336 4.350 -0.024 0.000 0.291 1035 E CA 0.000 56.288 56.400 -0.186 0.000 0.976 1035 E CB 0.000 29.606 29.700 -0.157 0.000 0.812 1035 E HN 0.000 nan 8.360 nan 0.000 0.440