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 3kzd_1_A DATA FIRST_RESID 840 DATA SEQUENCE GKVTHSIHIE KXXXXXXTYG FSLSSVEEDG IRRLYVNSVK ETGLASKKGL DATA SEQUENCE KAGDEILEIN NRAADALNSS MLKDFLSQPS LGLLVRTYPE L 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 840 G HA2 0.000 nan 3.960 nan 0.000 0.244 840 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 840 G C 0.000 174.877 174.900 -0.039 0.000 0.946 840 G CA 0.000 45.136 45.100 0.060 0.000 0.502 841 K N -0.571 119.696 120.400 -0.222 0.000 2.090 841 K HA 0.658 4.979 4.320 0.001 0.000 0.250 841 K C 0.038 176.517 176.600 -0.201 0.000 1.004 841 K CA -0.550 55.534 56.287 -0.338 0.000 0.919 841 K CB 1.934 34.149 32.500 -0.476 0.000 1.045 841 K HN 0.715 nan 8.250 nan 0.000 0.471 842 V N -2.217 117.556 119.914 -0.236 0.000 3.046 842 V HA 0.585 4.706 4.120 0.001 0.000 0.316 842 V C -0.576 175.314 176.094 -0.340 0.000 1.104 842 V CA -0.746 61.410 62.300 -0.240 0.000 1.006 842 V CB 2.007 33.695 31.823 -0.225 0.000 1.058 842 V HN 0.669 nan 8.190 nan 0.000 0.440 843 T N 1.940 116.342 114.554 -0.253 0.000 2.792 843 T HA 0.625 4.976 4.350 0.001 0.000 0.280 843 T C -0.820 173.837 174.700 -0.071 0.000 0.990 843 T CA -0.102 61.885 62.100 -0.189 0.000 0.960 843 T CB 0.369 69.183 68.868 -0.091 0.000 0.939 843 T HN 0.923 nan 8.240 nan 0.000 0.439 844 H N 0.396 119.437 119.070 -0.048 0.000 2.637 844 H HA 0.515 5.072 4.556 0.002 0.000 0.363 844 H C -0.395 174.905 175.328 -0.046 0.000 1.131 844 H CA -1.063 54.960 56.048 -0.041 0.000 1.183 844 H CB 1.606 31.345 29.762 -0.039 0.000 1.637 844 H HN 0.460 nan 8.280 nan 0.000 0.531 845 S N 2.450 118.205 115.700 0.092 0.000 2.525 845 S HA 0.404 4.875 4.470 0.001 0.000 0.278 845 S C -0.145 174.466 174.600 0.018 0.000 1.234 845 S CA -0.554 57.664 58.200 0.031 0.000 1.058 845 S CB 0.469 63.678 63.200 0.015 0.000 0.983 845 S HN 0.319 nan 8.310 nan 0.000 0.495 846 I N 2.924 123.493 120.570 -0.002 0.000 2.498 846 I HA 0.339 4.510 4.170 0.001 0.000 0.290 846 I C -0.443 175.677 176.117 0.005 0.000 1.032 846 I CA -0.535 60.757 61.300 -0.013 0.000 1.073 846 I CB 1.736 39.697 38.000 -0.064 0.000 1.251 846 I HN 0.579 nan 8.210 nan 0.000 0.426 847 H N 7.180 126.215 119.070 -0.058 0.000 2.529 847 H HA 0.648 5.205 4.556 0.002 0.000 0.348 847 H C -1.580 173.731 175.328 -0.028 0.000 1.079 847 H CA -0.503 55.512 56.048 -0.055 0.000 1.198 847 H CB 1.993 31.730 29.762 -0.042 0.000 1.521 847 H HN 0.462 nan 8.280 nan 0.000 0.514 848 I N 3.454 123.774 120.570 -0.417 0.000 2.647 848 I HA 0.317 4.488 4.170 0.001 0.000 0.295 848 I C -0.574 175.509 176.117 -0.056 0.000 1.078 848 I CA -0.732 60.504 61.300 -0.107 0.000 1.048 848 I CB 2.627 40.606 38.000 -0.035 0.000 1.239 848 I HN 0.464 nan 8.210 nan 0.000 0.421 849 E N 4.273 124.560 120.200 0.145 0.000 2.288 849 E HA 0.491 4.842 4.350 0.001 0.000 0.268 849 E C -1.185 175.503 176.600 0.148 0.000 0.885 849 E CA -1.060 55.441 56.400 0.170 0.000 0.767 849 E CB 2.883 32.678 29.700 0.160 0.000 1.220 849 E HN 0.422 nan 8.360 nan 0.000 0.427 858 Y N 0.853 121.172 120.300 0.031 0.000 2.511 858 Y HA 0.440 4.991 4.550 0.001 0.000 0.279 858 Y C 2.157 178.188 175.900 0.218 0.000 1.157 858 Y CA 0.639 58.825 58.100 0.144 0.000 1.300 858 Y CB -0.241 38.384 38.460 0.275 0.000 1.052 858 Y HN 1.333 nan 8.280 nan 0.000 0.529 859 G N 0.847 109.772 108.800 0.209 0.000 2.256 859 G HA2 -0.282 3.679 3.960 0.001 0.000 0.272 859 G HA3 -0.282 3.679 3.960 0.001 0.000 0.272 859 G C -0.282 174.803 174.900 0.309 0.000 1.076 859 G CA 0.393 45.606 45.100 0.188 0.000 0.882 859 G HN 0.486 nan 8.290 nan 0.000 0.497 860 F N -1.536 118.467 119.950 0.088 0.000 2.713 860 F HA 0.843 5.371 4.527 0.001 0.000 0.311 860 F C -0.278 175.562 175.800 0.065 0.000 1.141 860 F CA -0.809 57.233 58.000 0.070 0.000 0.939 860 F CB 1.002 40.042 39.000 0.066 0.000 1.325 860 F HN 0.680 nan 8.300 nan 0.000 0.453 861 S N 1.774 117.544 115.700 0.117 0.000 2.634 861 S HA 0.887 5.358 4.470 0.001 0.000 0.296 861 S C -1.517 173.184 174.600 0.168 0.000 1.104 861 S CA -0.865 57.337 58.200 0.004 0.000 0.920 861 S CB 2.040 65.248 63.200 0.014 0.000 1.111 861 S HN 0.879 nan 8.310 nan 0.000 0.493 862 L N 1.710 122.995 121.223 0.104 0.000 2.341 862 L HA 0.756 5.097 4.340 0.001 0.000 0.267 862 L C -0.147 176.791 176.870 0.113 0.000 1.009 862 L CA -0.759 54.175 54.840 0.157 0.000 0.819 862 L CB 2.461 44.614 42.059 0.156 0.000 1.323 862 L HN 1.011 nan 8.230 nan 0.000 0.425 863 S N -0.127 115.659 115.700 0.143 0.000 2.600 863 S HA 0.749 5.220 4.470 0.001 0.000 0.300 863 S C -0.753 173.940 174.600 0.156 0.000 1.087 863 S CA -0.726 57.549 58.200 0.124 0.000 0.965 863 S CB 2.103 65.371 63.200 0.113 0.000 1.089 863 S HN 0.522 nan 8.310 nan 0.000 0.496 864 S N 0.054 115.827 115.700 0.121 0.000 2.548 864 S HA 0.825 5.296 4.470 0.001 0.000 0.286 864 S C -1.397 173.272 174.600 0.115 0.000 1.098 864 S CA -0.589 57.682 58.200 0.118 0.000 0.930 864 S CB 1.479 64.720 63.200 0.068 0.000 1.070 864 S HN 1.423 nan 8.310 nan 0.000 0.480 865 V N 1.871 121.863 119.914 0.131 0.000 3.048 865 V HA 0.865 4.986 4.120 0.001 0.000 0.303 865 V C -0.316 175.830 176.094 0.086 0.000 1.214 865 V CA 0.420 62.782 62.300 0.103 0.000 0.984 865 V CB 1.741 33.635 31.823 0.118 0.000 1.054 865 V HN 1.118 nan 8.190 nan 0.000 0.430 866 E N 2.274 122.508 120.200 0.057 0.000 2.968 866 E HA 0.460 4.811 4.350 0.001 0.000 0.202 866 E C 0.725 177.346 176.600 0.036 0.000 0.979 866 E CA 0.886 57.312 56.400 0.043 0.000 1.192 866 E CB 0.513 30.230 29.700 0.030 0.000 1.059 866 E HN 1.290 nan 8.360 nan 0.000 0.470 867 E N 1.326 121.551 120.200 0.041 0.000 2.268 867 E HA -0.148 4.203 4.350 0.001 0.000 0.195 867 E C 1.398 178.014 176.600 0.027 0.000 0.995 867 E CA 1.329 57.747 56.400 0.030 0.000 0.836 867 E CB -0.474 29.244 29.700 0.029 0.000 0.763 867 E HN 0.637 nan 8.360 nan 0.000 0.491 868 D N -3.364 117.055 120.400 0.031 0.000 2.440 868 D HA 0.340 4.981 4.640 0.001 0.000 0.216 868 D C 1.258 177.570 176.300 0.019 0.000 1.150 868 D CA 0.566 54.581 54.000 0.025 0.000 0.832 868 D CB 0.300 41.118 40.800 0.030 0.000 0.992 868 D HN 0.658 nan 8.370 nan 0.000 0.502 869 G N 0.122 108.933 108.800 0.018 0.000 2.195 869 G HA2 -0.188 3.772 3.960 0.001 0.000 0.224 869 G HA3 -0.188 3.772 3.960 0.001 0.000 0.224 869 G C -0.021 174.886 174.900 0.012 0.000 0.990 869 G CA 0.044 45.151 45.100 0.013 0.000 0.639 869 G HN 0.390 nan 8.290 nan 0.000 0.514 870 I N 0.772 121.351 120.570 0.015 0.000 2.545 870 I HA 0.454 4.625 4.170 0.001 0.000 0.292 870 I C 0.427 176.554 176.117 0.016 0.000 1.040 870 I CA -1.179 60.127 61.300 0.010 0.000 1.068 870 I CB 1.858 39.860 38.000 0.003 0.000 1.251 870 I HN -0.007 nan 8.210 nan 0.000 0.424 871 R N 6.205 126.712 120.500 0.011 0.000 2.401 871 R HA 0.349 4.690 4.340 0.001 0.000 0.299 871 R C -0.831 175.470 176.300 0.003 0.000 1.064 871 R CA 0.086 56.196 56.100 0.016 0.000 1.000 871 R CB 0.515 30.822 30.300 0.013 0.000 0.973 871 R HN 0.677 nan 8.270 nan 0.000 0.438 872 R N 4.038 124.548 120.500 0.017 0.000 2.711 872 R HA 0.519 4.860 4.340 0.001 0.000 0.284 872 R C -0.645 175.625 176.300 -0.050 0.000 0.968 872 R CA -0.899 55.169 56.100 -0.053 0.000 0.924 872 R CB 1.764 32.043 30.300 -0.034 0.000 1.162 872 R HN 0.434 nan 8.270 nan 0.000 0.465 873 L N 2.594 123.705 121.223 -0.186 0.000 2.346 873 L HA 0.545 4.886 4.340 0.001 0.000 0.276 873 L C -1.188 175.508 176.870 -0.290 0.000 1.006 873 L CA -0.799 53.981 54.840 -0.099 0.000 0.817 873 L CB 1.229 43.267 42.059 -0.035 0.000 1.272 873 L HN 0.515 nan 8.230 nan 0.000 0.421 874 Y N 0.824 121.152 120.300 0.047 0.000 2.536 874 Y HA 0.419 4.968 4.550 -0.002 0.000 0.347 874 Y C -0.080 175.865 175.900 0.074 0.000 1.000 874 Y CA -0.983 57.143 58.100 0.044 0.000 1.051 874 Y CB 2.137 40.618 38.460 0.036 0.000 1.259 874 Y HN 0.089 nan 8.280 nan 0.000 0.468 875 V N 2.488 122.537 119.914 0.225 0.000 2.439 875 V HA -0.034 4.087 4.120 0.001 0.000 0.271 875 V C 0.679 176.883 176.094 0.184 0.000 1.040 875 V CA 0.089 62.507 62.300 0.196 0.000 1.002 875 V CB 0.580 32.466 31.823 0.105 0.000 1.000 875 V HN 0.849 nan 8.190 nan 0.000 0.477 876 N N 3.527 122.335 118.700 0.181 0.000 2.207 876 N HA -0.042 4.698 4.740 0.001 0.000 0.182 876 N C 0.593 176.168 175.510 0.108 0.000 1.020 876 N CA 1.152 54.278 53.050 0.126 0.000 0.858 876 N CB 0.339 38.891 38.487 0.108 0.000 0.991 876 N HN 0.671 nan 8.380 nan 0.000 0.427 877 S N -1.354 114.427 115.700 0.136 0.000 2.567 877 S HA 0.540 5.011 4.470 0.001 0.000 0.270 877 S C -1.901 172.795 174.600 0.160 0.000 1.152 877 S CA -0.513 57.757 58.200 0.116 0.000 0.835 877 S CB 0.632 63.883 63.200 0.086 0.000 1.115 877 S HN 0.290 nan 8.310 nan 0.000 0.459 878 V N -0.032 119.959 119.914 0.128 0.000 2.789 878 V HA 0.885 5.006 4.120 0.001 0.000 0.311 878 V C -0.369 175.789 176.094 0.105 0.000 1.073 878 V CA -0.869 61.519 62.300 0.146 0.000 0.921 878 V CB 1.429 33.319 31.823 0.111 0.000 1.009 878 V HN 0.824 nan 8.190 nan 0.000 0.426 879 K N 1.931 122.399 120.400 0.112 0.000 2.297 879 K HA 0.255 4.576 4.320 0.001 0.000 0.286 879 K C 1.228 177.869 176.600 0.068 0.000 1.053 879 K CA 0.696 57.030 56.287 0.078 0.000 0.940 879 K CB 1.104 33.648 32.500 0.073 0.000 1.019 879 K HN 1.134 nan 8.250 nan 0.000 0.475 880 E N 1.981 122.211 120.200 0.050 0.000 2.118 880 E HA -0.164 4.187 4.350 0.001 0.000 0.195 880 E C 1.599 178.223 176.600 0.040 0.000 0.992 880 E CA 2.336 58.761 56.400 0.042 0.000 0.804 880 E CB -0.542 29.177 29.700 0.032 0.000 0.741 880 E HN 0.936 nan 8.360 nan 0.000 0.458 881 T N -3.050 111.527 114.554 0.039 0.000 3.107 881 T HA 0.372 4.723 4.350 0.001 0.000 0.249 881 T C 0.980 175.706 174.700 0.042 0.000 1.096 881 T CA 0.180 62.300 62.100 0.034 0.000 1.012 881 T CB 0.414 69.297 68.868 0.026 0.000 0.977 881 T HN 0.347 nan 8.240 nan 0.000 0.527 882 G N 0.706 109.541 108.800 0.059 0.000 2.537 882 G HA2 0.499 4.460 3.960 0.001 0.000 0.273 882 G HA3 0.499 4.460 3.960 0.001 0.000 0.273 882 G C 0.775 175.731 174.900 0.093 0.000 1.189 882 G CA -0.823 44.324 45.100 0.079 0.000 0.881 882 G HN 0.320 nan 8.290 nan 0.000 0.535 883 L N 0.775 122.069 121.223 0.118 0.000 2.046 883 L HA -0.151 4.190 4.340 0.001 0.000 0.208 883 L C 3.263 180.220 176.870 0.145 0.000 1.077 883 L CA 1.614 56.537 54.840 0.139 0.000 0.747 883 L CB -0.496 41.676 42.059 0.189 0.000 0.896 883 L HN 0.622 nan 8.230 nan 0.000 0.432 884 A N -0.861 122.071 122.820 0.188 0.000 1.898 884 A HA -0.218 4.103 4.320 0.001 0.000 0.216 884 A C 2.552 180.145 177.584 0.014 0.000 1.181 884 A CA 1.962 54.041 52.037 0.071 0.000 0.620 884 A CB -0.699 18.312 19.000 0.019 0.000 0.819 884 A HN 0.348 nan 8.150 nan 0.000 0.442 885 S N -0.399 115.331 115.700 0.050 0.000 2.382 885 S HA -0.183 4.287 4.470 0.001 0.000 0.228 885 S C 1.980 176.596 174.600 0.027 0.000 1.027 885 S CA 1.799 60.018 58.200 0.032 0.000 0.991 885 S CB -0.335 62.895 63.200 0.050 0.000 0.823 885 S HN 0.596 nan 8.310 nan 0.000 0.469 886 K N 0.290 120.713 120.400 0.038 0.000 2.147 886 K HA 0.006 4.327 4.320 0.001 0.000 0.205 886 K C 1.656 178.269 176.600 0.022 0.000 1.049 886 K CA 0.889 57.195 56.287 0.032 0.000 0.936 886 K CB -0.002 32.522 32.500 0.040 0.000 0.722 886 K HN 0.149 nan 8.250 nan 0.000 0.446 887 K N -0.447 119.964 120.400 0.018 0.000 2.444 887 K HA 0.059 4.380 4.320 0.001 0.000 0.193 887 K C 0.870 177.464 176.600 -0.011 0.000 1.024 887 K CA 0.648 56.937 56.287 0.004 0.000 1.077 887 K CB 1.027 33.529 32.500 0.002 0.000 0.833 887 K HN 0.409 nan 8.250 nan 0.000 0.517 888 G N 1.324 110.121 108.800 -0.006 0.000 2.163 888 G HA2 -0.228 3.733 3.960 0.001 0.000 0.213 888 G HA3 -0.228 3.733 3.960 0.001 0.000 0.213 888 G C -0.135 174.762 174.900 -0.005 0.000 0.991 888 G CA -0.155 44.946 45.100 0.001 0.000 0.653 888 G HN 0.250 nan 8.290 nan 0.000 0.518 889 L N 1.182 122.377 121.223 -0.047 0.000 2.453 889 L HA 0.632 4.972 4.340 0.001 0.000 0.272 889 L C 0.418 177.263 176.870 -0.042 0.000 1.182 889 L CA 0.452 55.238 54.840 -0.091 0.000 0.858 889 L CB 0.460 42.382 42.059 -0.228 0.000 1.120 889 L HN 0.227 nan 8.230 nan 0.000 0.474 890 K N 4.014 124.400 120.400 -0.022 0.000 2.375 890 K HA 0.718 5.039 4.320 0.001 0.000 0.249 890 K C -0.677 175.943 176.600 0.034 0.000 0.942 890 K CA -0.894 55.403 56.287 0.018 0.000 0.806 890 K CB 1.671 34.194 32.500 0.037 0.000 1.227 890 K HN 0.748 nan 8.250 nan 0.000 0.430 891 A N 0.791 123.643 122.820 0.053 0.000 2.565 891 A HA 0.352 4.673 4.320 0.001 0.000 0.237 891 A C 1.226 178.859 177.584 0.082 0.000 1.053 891 A CA 1.329 53.408 52.037 0.071 0.000 0.755 891 A CB -0.882 18.155 19.000 0.063 0.000 0.980 891 A HN 0.989 nan 8.150 nan 0.000 0.506 892 G N 1.959 110.824 108.800 0.108 0.000 2.199 892 G HA2 -0.210 3.751 3.960 0.001 0.000 0.254 892 G HA3 -0.210 3.751 3.960 0.001 0.000 0.254 892 G C -0.000 175.015 174.900 0.192 0.000 0.982 892 G CA 0.379 45.561 45.100 0.138 0.000 0.632 892 G HN 0.876 nan 8.290 nan 0.000 0.529 893 D N 0.905 121.381 120.400 0.127 0.000 2.423 893 D HA 0.402 5.043 4.640 0.001 0.000 0.238 893 D C 0.599 176.948 176.300 0.081 0.000 1.142 893 D CA 0.227 54.270 54.000 0.072 0.000 0.884 893 D CB 0.834 41.630 40.800 -0.007 0.000 1.199 893 D HN 0.533 nan 8.370 nan 0.000 0.438 894 E N 1.616 121.792 120.200 -0.040 0.000 2.227 894 E HA 0.181 4.532 4.350 0.001 0.000 0.282 894 E C -0.511 175.950 176.600 -0.232 0.000 1.015 894 E CA -0.714 55.501 56.400 -0.308 0.000 0.823 894 E CB 0.631 30.080 29.700 -0.418 0.000 1.081 894 E HN 0.223 nan 8.360 nan 0.000 0.396 895 I N 7.124 127.550 120.570 -0.239 0.000 2.291 895 I HA 0.024 4.195 4.170 0.001 0.000 0.292 895 I C 1.044 177.072 176.117 -0.147 0.000 1.064 895 I CA 0.194 61.407 61.300 -0.145 0.000 1.269 895 I CB 0.594 38.552 38.000 -0.070 0.000 1.418 895 I HN 0.789 nan 8.210 nan 0.000 0.485 896 L N 4.978 126.129 121.223 -0.121 0.000 2.162 896 L HA 0.084 4.424 4.340 0.001 0.000 0.205 896 L C 0.575 177.410 176.870 -0.059 0.000 1.086 896 L CA 0.958 55.739 54.840 -0.098 0.000 0.778 896 L CB 0.029 42.035 42.059 -0.088 0.000 0.928 896 L HN 0.581 nan 8.230 nan 0.000 0.446 897 E N -0.436 119.736 120.200 -0.046 0.000 2.366 897 E HA 0.545 4.896 4.350 0.001 0.000 0.278 897 E C -1.205 175.386 176.600 -0.015 0.000 0.923 897 E CA -0.497 55.890 56.400 -0.021 0.000 0.761 897 E CB 2.993 32.678 29.700 -0.024 0.000 1.231 897 E HN -0.028 nan 8.360 nan 0.000 0.443 898 I N 2.246 122.827 120.570 0.019 0.000 2.436 898 I HA 0.260 4.431 4.170 0.001 0.000 0.289 898 I C -0.360 175.710 176.117 -0.079 0.000 1.010 898 I CA -0.843 60.461 61.300 0.007 0.000 1.098 898 I CB 1.485 39.568 38.000 0.138 0.000 1.266 898 I HN 0.503 nan 8.210 nan 0.000 0.434 899 N N 5.436 124.018 118.700 -0.197 0.000 2.721 899 N HA -0.235 4.506 4.740 0.001 0.000 0.249 899 N C 0.023 175.447 175.510 -0.143 0.000 1.072 899 N CA 0.993 53.876 53.050 -0.278 0.000 0.710 899 N CB -1.058 37.020 38.487 -0.682 0.000 0.993 899 N HN 0.822 nan 8.380 nan 0.000 0.547 900 N N -2.446 116.211 118.700 -0.073 0.000 2.800 900 N HA -0.223 4.518 4.740 0.001 0.000 0.250 900 N C -0.500 175.006 175.510 -0.007 0.000 1.078 900 N CA 1.073 54.102 53.050 -0.035 0.000 0.804 900 N CB -0.878 37.588 38.487 -0.034 0.000 1.135 900 N HN 0.608 nan 8.380 nan 0.000 0.565 901 R N 0.490 121.000 120.500 0.017 0.000 2.393 901 R HA 0.679 5.020 4.340 0.001 0.000 0.310 901 R C 0.318 176.643 176.300 0.041 0.000 0.968 901 R CA -0.343 55.789 56.100 0.053 0.000 0.867 901 R CB 1.378 31.754 30.300 0.126 0.000 1.124 901 R HN 0.184 nan 8.270 nan 0.000 0.450 902 A N 1.963 124.797 122.820 0.024 0.000 2.531 902 A HA 0.218 4.539 4.320 0.001 0.000 0.236 902 A C 1.399 178.992 177.584 0.015 0.000 1.062 902 A CA 0.551 52.593 52.037 0.008 0.000 0.760 902 A CB 0.263 19.264 19.000 0.001 0.000 0.995 902 A HN 0.979 nan 8.150 nan 0.000 0.501 903 A N 1.504 124.322 122.820 -0.002 0.000 1.948 903 A HA -0.212 4.109 4.320 0.001 0.000 0.220 903 A C 1.634 179.218 177.584 0.001 0.000 1.177 903 A CA 2.416 54.452 52.037 -0.002 0.000 0.636 903 A CB -0.625 18.354 19.000 -0.036 0.000 0.815 903 A HN 0.922 nan 8.150 nan 0.000 0.449 904 D N -1.027 119.371 120.400 -0.004 0.000 2.371 904 D HA 0.190 4.831 4.640 0.001 0.000 0.221 904 D C 1.119 177.422 176.300 0.005 0.000 0.986 904 D CA 0.958 54.958 54.000 -0.000 0.000 0.899 904 D CB -0.082 40.717 40.800 -0.003 0.000 0.902 904 D HN 0.342 nan 8.370 nan 0.000 0.530 905 A N -0.144 122.683 122.820 0.011 0.000 2.574 905 A HA 0.372 4.693 4.320 0.001 0.000 0.283 905 A C -0.164 177.432 177.584 0.020 0.000 1.270 905 A CA -0.355 51.692 52.037 0.016 0.000 0.945 905 A CB -0.027 18.986 19.000 0.022 0.000 1.127 905 A HN 0.180 nan 8.150 nan 0.000 0.522 906 L N 1.144 122.374 121.223 0.012 0.000 2.346 906 L HA 0.424 4.765 4.340 0.001 0.000 0.274 906 L C -0.351 176.503 176.870 -0.027 0.000 1.007 906 L CA -1.042 53.794 54.840 -0.006 0.000 0.818 906 L CB 1.984 44.052 42.059 0.016 0.000 1.284 906 L HN 0.493 nan 8.230 nan 0.000 0.424 907 N N -0.176 118.489 118.700 -0.058 0.000 2.530 907 N HA 0.289 5.029 4.740 0.001 0.000 0.283 907 N C 0.380 175.848 175.510 -0.070 0.000 1.238 907 N CA -0.819 52.199 53.050 -0.053 0.000 0.971 907 N CB 0.841 39.298 38.487 -0.051 0.000 1.195 907 N HN 0.376 nan 8.380 nan 0.000 0.583 908 S N -0.535 115.133 115.700 -0.054 0.000 2.382 908 S HA -0.120 4.351 4.470 0.001 0.000 0.228 908 S C 1.676 176.228 174.600 -0.080 0.000 1.027 908 S CA 1.279 59.448 58.200 -0.053 0.000 0.991 908 S CB -0.510 62.669 63.200 -0.035 0.000 0.823 908 S HN 0.617 nan 8.310 nan 0.000 0.469 909 S N 1.533 117.179 115.700 -0.090 0.000 2.368 909 S HA -0.015 4.456 4.470 0.001 0.000 0.225 909 S C 1.900 176.388 174.600 -0.187 0.000 1.030 909 S CA 1.197 59.332 58.200 -0.109 0.000 0.999 909 S CB -0.328 62.818 63.200 -0.090 0.000 0.844 909 S HN 0.436 nan 8.310 nan 0.000 0.459 910 M N 0.448 119.893 119.600 -0.258 0.000 2.117 910 M HA -0.092 4.389 4.480 0.001 0.000 0.262 910 M C 2.189 178.150 176.300 -0.564 0.000 1.065 910 M CA 1.132 56.115 55.300 -0.528 0.000 1.114 910 M CB -0.504 31.793 32.600 -0.505 0.000 1.361 910 M HN 0.249 nan 8.290 nan 0.000 0.408 911 L N 0.744 121.814 121.223 -0.256 0.000 2.012 911 L HA -0.216 4.125 4.340 0.001 0.000 0.210 911 L C 2.189 179.022 176.870 -0.061 0.000 1.073 911 L CA 2.019 56.801 54.840 -0.095 0.000 0.748 911 L CB -0.531 41.508 42.059 -0.035 0.000 0.891 911 L HN 0.164 nan 8.230 nan 0.000 0.431 912 K N -0.850 119.500 120.400 -0.083 0.000 2.057 912 K HA -0.158 4.162 4.320 0.001 0.000 0.206 912 K C 1.863 178.448 176.600 -0.024 0.000 1.050 912 K CA 1.435 57.694 56.287 -0.047 0.000 0.935 912 K CB -0.272 32.198 32.500 -0.050 0.000 0.715 912 K HN 0.323 nan 8.250 nan 0.000 0.439 913 D N 0.260 120.613 120.400 -0.079 0.000 2.097 913 D HA -0.116 4.525 4.640 0.001 0.000 0.195 913 D C 1.725 178.109 176.300 0.140 0.000 0.989 913 D CA 0.989 54.976 54.000 -0.021 0.000 0.827 913 D CB -0.088 40.654 40.800 -0.096 0.000 0.966 913 D HN 0.007 nan 8.370 nan 0.000 0.456 914 F N 0.163 120.123 119.950 0.018 0.000 2.134 914 F HA -0.071 4.458 4.527 0.004 0.000 0.299 914 F C 2.160 177.987 175.800 0.044 0.000 1.097 914 F CA 0.405 58.417 58.000 0.020 0.000 1.264 914 F CB -0.936 38.064 39.000 0.001 0.000 1.001 914 F HN -0.009 nan 8.300 nan 0.000 0.479 915 L N -0.914 120.444 121.223 0.226 0.000 2.465 915 L HA -0.068 4.273 4.340 0.001 0.000 0.224 915 L C 2.035 179.060 176.870 0.257 0.000 1.145 915 L CA 1.138 56.095 54.840 0.195 0.000 0.834 915 L CB -0.930 41.150 42.059 0.035 0.000 0.944 915 L HN -0.048 nan 8.230 nan 0.000 0.451 916 S N -2.109 113.700 115.700 0.183 0.000 2.517 916 S HA 0.139 4.610 4.470 0.001 0.000 0.214 916 S C 0.819 175.503 174.600 0.141 0.000 0.991 916 S CA -0.194 58.079 58.200 0.121 0.000 0.906 916 S CB 0.127 63.365 63.200 0.063 0.000 0.789 916 S HN 0.429 nan 8.310 nan 0.000 0.513 917 Q N 1.553 121.479 119.800 0.209 0.000 2.382 917 Q HA 0.145 4.486 4.340 0.001 0.000 0.229 917 Q C -1.759 174.362 176.000 0.201 0.000 1.006 917 Q CA -1.828 54.081 55.803 0.176 0.000 0.916 917 Q CB 0.237 29.078 28.738 0.171 0.000 1.235 917 Q HN 0.062 nan 8.270 nan 0.000 0.512 918 P HA 0.021 nan 4.420 nan 0.000 0.241 918 P C -0.518 176.889 177.300 0.178 0.000 1.191 918 P CA 0.640 63.810 63.100 0.117 0.000 0.771 918 P CB 0.620 32.361 31.700 0.068 0.000 0.929 919 S N -0.287 115.514 115.700 0.168 0.000 2.569 919 S HA 0.647 5.118 4.470 0.001 0.000 0.280 919 S C -1.222 173.324 174.600 -0.090 0.000 1.111 919 S CA -0.483 57.757 58.200 0.066 0.000 0.887 919 S CB 1.797 65.032 63.200 0.058 0.000 1.095 919 S HN -0.035 nan 8.310 nan 0.000 0.476 920 L N 1.555 122.547 121.223 -0.385 0.000 2.493 920 L HA 0.804 5.145 4.340 0.001 0.000 0.265 920 L C -0.423 176.129 176.870 -0.529 0.000 0.954 920 L CA 0.118 54.666 54.840 -0.487 0.000 0.844 920 L CB 1.586 43.155 42.059 -0.816 0.000 1.302 920 L HN 0.793 nan 8.230 nan 0.000 0.405 921 G N 4.890 113.489 108.800 -0.335 0.000 2.461 921 G HA2 0.704 4.665 3.960 0.001 0.000 0.323 921 G HA3 0.704 4.665 3.960 0.001 0.000 0.323 921 G C -1.648 173.159 174.900 -0.155 0.000 1.229 921 G CA -0.527 44.457 45.100 -0.193 0.000 0.941 921 G HN 0.598 nan 8.290 nan 0.000 0.477 922 L N 1.258 122.410 121.223 -0.118 0.000 2.401 922 L HA 0.541 4.881 4.340 0.001 0.000 0.266 922 L C -1.081 175.749 176.870 -0.067 0.000 0.991 922 L CA -1.037 53.742 54.840 -0.102 0.000 0.818 922 L CB 2.529 44.497 42.059 -0.150 0.000 1.321 922 L HN 0.374 nan 8.230 nan 0.000 0.413 923 L N 3.840 125.027 121.223 -0.059 0.000 2.305 923 L HA 0.721 5.062 4.340 0.001 0.000 0.284 923 L C -0.542 176.287 176.870 -0.068 0.000 1.013 923 L CA -0.401 54.411 54.840 -0.047 0.000 0.819 923 L CB 1.758 43.793 42.059 -0.041 0.000 1.227 923 L HN 0.388 nan 8.230 nan 0.000 0.417 924 V N 2.703 122.578 119.914 -0.066 0.000 2.769 924 V HA 0.721 4.842 4.120 0.001 0.000 0.312 924 V C -0.685 175.333 176.094 -0.127 0.000 1.061 924 V CA -0.905 61.337 62.300 -0.097 0.000 0.931 924 V CB 1.872 33.641 31.823 -0.090 0.000 1.010 924 V HN 0.876 nan 8.190 nan 0.000 0.433 925 R N 1.862 122.273 120.500 -0.149 0.000 2.387 925 R HA 0.753 5.094 4.340 0.001 0.000 0.314 925 R C -0.783 175.408 176.300 -0.181 0.000 0.958 925 R CA 0.051 56.041 56.100 -0.184 0.000 0.846 925 R CB 1.712 31.910 30.300 -0.170 0.000 1.147 925 R HN 1.115 nan 8.270 nan 0.000 0.447 926 T N 2.822 117.235 114.554 -0.234 0.000 2.923 926 T HA 0.318 4.669 4.350 0.001 0.000 0.311 926 T C -1.489 173.099 174.700 -0.188 0.000 1.183 926 T CA -0.493 61.510 62.100 -0.162 0.000 1.020 926 T CB 0.520 69.324 68.868 -0.107 0.000 1.165 926 T HN 0.401 nan 8.240 nan 0.000 0.482 927 Y N 3.782 124.060 120.300 -0.038 0.000 2.442 927 Y HA 0.332 4.882 4.550 0.001 0.000 0.330 927 Y C -1.554 174.334 175.900 -0.021 0.000 1.129 927 Y CA -1.295 56.789 58.100 -0.027 0.000 1.365 927 Y CB 0.274 38.730 38.460 -0.006 0.000 1.233 927 Y HN 0.490 nan 8.280 nan 0.000 0.529 928 P HA -0.017 nan 4.420 nan 0.000 0.268 928 P C -0.687 176.679 177.300 0.109 0.000 1.208 928 P CA -0.095 63.070 63.100 0.109 0.000 0.777 928 P CB 0.533 32.288 31.700 0.092 0.000 0.875 929 E N 1.065 121.317 120.200 0.087 0.000 2.414 929 E HA 0.125 4.476 4.350 0.001 0.000 0.263 929 E C -0.030 176.597 176.600 0.046 0.000 1.000 929 E CA -0.004 56.433 56.400 0.062 0.000 0.914 929 E CB 0.256 29.987 29.700 0.053 0.000 0.948 929 E HN 0.327 nan 8.360 nan 0.000 0.444 930 L N 0.000 121.240 121.223 0.028 0.000 2.949 930 L HA 0.000 4.341 4.340 0.001 0.000 0.249 930 L CA 0.000 54.849 54.840 0.016 0.000 0.813 930 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 930 L HN 0.000 nan 8.230 nan 0.000 0.502