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 3n1q_1_C DATA FIRST_RESID 829 DATA SEQUENCE GPHIAYTEAV SDTQIMLKWT YXXXXXXXXX IQGFYIYYRP TDSDNDSDYK DATA SEQUENCE RDVVEGSKQW HMIGHLQPET SYDIKMQCFN EGGESEFSNV MICETK 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 829 G HA2 0.000 nan 3.960 nan 0.000 0.244 829 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 829 G C 0.000 175.117 174.900 0.361 0.000 0.946 829 G CA 0.000 45.248 45.100 0.247 0.000 0.502 830 P HA 0.471 nan 4.420 nan 0.000 0.277 830 P C -0.919 176.566 177.300 0.309 0.000 1.276 830 P CA -0.307 63.008 63.100 0.359 0.000 0.788 830 P CB 0.600 32.360 31.700 0.100 0.000 1.114 831 H N -0.879 118.324 119.070 0.222 0.000 2.924 831 H HA 0.457 5.028 4.556 0.025 0.000 0.333 831 H C -0.843 174.600 175.328 0.192 0.000 0.979 831 H CA -0.546 55.605 56.048 0.171 0.000 1.326 831 H CB 0.213 30.071 29.762 0.159 0.000 1.600 831 H HN 0.139 nan 8.280 nan 0.000 0.520 832 I N 5.562 125.948 120.570 -0.307 0.000 2.436 832 I HA 0.136 4.314 4.170 0.013 0.000 0.289 832 I C 1.346 177.329 176.117 -0.223 0.000 1.083 832 I CA 0.226 61.434 61.300 -0.152 0.000 1.372 832 I CB 1.259 39.178 38.000 -0.134 0.000 1.408 832 I HN 0.831 nan 8.210 nan 0.000 0.516 833 A N 7.397 130.242 122.820 0.042 0.000 1.873 833 A HA -0.050 4.278 4.320 0.013 0.000 0.215 833 A C 0.586 178.322 177.584 0.253 0.000 1.186 833 A CA 1.523 53.679 52.037 0.199 0.000 0.616 833 A CB -0.165 18.991 19.000 0.261 0.000 0.823 833 A HN 0.825 nan 8.150 nan 0.000 0.442 834 Y N -3.721 116.629 120.300 0.085 0.000 2.779 834 Y HA 0.552 5.103 4.550 0.001 0.000 0.340 834 Y C -0.845 175.100 175.900 0.075 0.000 1.252 834 Y CA -0.834 57.310 58.100 0.073 0.000 1.072 834 Y CB 0.496 39.004 38.460 0.080 0.000 1.343 834 Y HN 0.132 nan 8.280 nan 0.000 0.450 835 T N -0.827 113.891 114.554 0.274 0.000 2.952 835 T HA 0.670 5.028 4.350 0.013 0.000 0.305 835 T C -1.491 173.359 174.700 0.250 0.000 1.064 835 T CA -0.639 61.560 62.100 0.165 0.000 1.008 835 T CB 2.300 71.212 68.868 0.072 0.000 1.078 835 T HN 0.984 nan 8.240 nan 0.000 0.459 836 E N 1.142 121.473 120.200 0.218 0.000 2.304 836 E HA 0.583 4.941 4.350 0.013 0.000 0.277 836 E C -0.748 175.921 176.600 0.115 0.000 0.898 836 E CA -0.962 55.545 56.400 0.178 0.000 0.764 836 E CB 1.926 31.757 29.700 0.218 0.000 1.216 836 E HN 1.062 nan 8.360 nan 0.000 0.419 837 A N 2.677 125.545 122.820 0.081 0.000 2.462 837 A HA 0.304 4.632 4.320 0.013 0.000 0.243 837 A C 0.936 178.553 177.584 0.055 0.000 1.076 837 A CA 0.162 52.230 52.037 0.053 0.000 0.773 837 A CB 0.463 19.493 19.000 0.050 0.000 1.010 837 A HN 0.636 nan 8.150 nan 0.000 0.493 838 V N 0.047 119.985 119.914 0.040 0.000 3.307 838 V HA 0.271 4.399 4.120 0.013 0.000 0.244 838 V C 0.800 176.908 176.094 0.022 0.000 1.196 838 V CA 1.216 63.542 62.300 0.043 0.000 1.132 838 V CB -1.095 30.762 31.823 0.056 0.000 0.875 838 V HN 1.217 nan 8.190 nan 0.000 0.468 839 S N 0.889 116.594 115.700 0.009 0.000 2.903 839 S HA 0.361 4.839 4.470 0.013 0.000 0.314 839 S C 0.207 174.811 174.600 0.005 0.000 1.177 839 S CA 0.252 58.453 58.200 0.002 0.000 0.859 839 S CB 1.299 64.492 63.200 -0.013 0.000 1.265 839 S HN 0.384 nan 8.310 nan 0.000 0.584 840 D N 0.161 120.564 120.400 0.005 0.000 2.363 840 D HA 0.039 4.687 4.640 0.013 0.000 0.226 840 D C 1.307 177.617 176.300 0.016 0.000 1.020 840 D CA 1.213 55.223 54.000 0.017 0.000 0.892 840 D CB -0.469 40.341 40.800 0.017 0.000 0.900 840 D HN 0.701 nan 8.370 nan 0.000 0.531 841 T N -4.873 109.672 114.554 -0.014 0.000 3.041 841 T HA 0.190 4.548 4.350 0.013 0.000 0.276 841 T C 0.490 175.136 174.700 -0.089 0.000 0.948 841 T CA -0.396 61.681 62.100 -0.039 0.000 0.885 841 T CB 0.382 69.209 68.868 -0.068 0.000 1.175 841 T HN 0.017 nan 8.240 nan 0.000 0.529 842 Q N 0.538 120.290 119.800 -0.080 0.000 2.375 842 Q HA 0.760 5.108 4.340 0.013 0.000 0.271 842 Q C -1.473 174.474 176.000 -0.089 0.000 1.074 842 Q CA -0.764 54.972 55.803 -0.111 0.000 0.808 842 Q CB 2.932 31.614 28.738 -0.094 0.000 1.327 842 Q HN 0.392 nan 8.270 nan 0.000 0.441 843 I N 2.262 122.749 120.570 -0.138 0.000 2.569 843 I HA 0.367 4.545 4.170 0.013 0.000 0.290 843 I C -0.624 175.406 176.117 -0.146 0.000 1.088 843 I CA -0.650 60.590 61.300 -0.101 0.000 1.047 843 I CB 1.872 39.808 38.000 -0.106 0.000 1.237 843 I HN 0.478 nan 8.210 nan 0.000 0.421 844 M N 6.399 125.960 119.600 -0.064 0.000 2.267 844 M HA 0.674 5.162 4.480 0.013 0.000 0.303 844 M C -0.819 175.383 176.300 -0.164 0.000 1.164 844 M CA -0.545 54.675 55.300 -0.133 0.000 1.060 844 M CB 1.398 34.116 32.600 0.197 0.000 1.455 844 M HN 0.469 nan 8.290 nan 0.000 0.483 845 L N -1.408 119.622 121.223 -0.322 0.000 2.611 845 L HA 0.631 4.979 4.340 0.013 0.000 0.260 845 L C -1.496 175.259 176.870 -0.192 0.000 0.924 845 L CA -1.070 53.636 54.840 -0.224 0.000 0.901 845 L CB 1.489 43.494 42.059 -0.091 0.000 1.369 845 L HN 0.445 nan 8.230 nan 0.000 0.415 846 K N 2.771 122.943 120.400 -0.380 0.000 2.164 846 K HA 0.671 4.999 4.320 0.013 0.000 0.258 846 K C -1.474 175.112 176.600 -0.024 0.000 0.951 846 K CA -0.194 55.936 56.287 -0.262 0.000 0.844 846 K CB 2.345 34.589 32.500 -0.427 0.000 1.099 846 K HN 0.845 nan 8.250 nan 0.000 0.435 847 W N -0.170 121.048 121.300 -0.137 0.000 3.075 847 W HA 0.524 5.190 4.660 0.010 0.000 0.334 847 W C -0.818 175.693 176.519 -0.014 0.000 1.243 847 W CA -0.895 56.394 57.345 -0.094 0.000 1.170 847 W CB 0.223 29.575 29.460 -0.180 0.000 1.452 847 W HN 0.547 nan 8.180 nan 0.000 0.572 848 T N -0.915 113.819 114.554 0.300 0.000 2.926 848 T HA 0.779 5.137 4.350 0.013 0.000 0.289 848 T C -1.727 173.238 174.700 0.442 0.000 1.054 848 T CA -0.488 61.757 62.100 0.243 0.000 1.015 848 T CB 2.575 71.556 68.868 0.189 0.000 1.167 848 T HN 1.148 nan 8.240 nan 0.000 0.526 860 Q N 1.957 121.397 119.800 -0.600 0.000 2.423 860 Q HA 0.597 4.944 4.340 0.013 0.000 0.231 860 Q C 0.721 176.259 176.000 -0.769 0.000 0.894 860 Q CA 0.523 55.981 55.803 -0.576 0.000 0.938 860 Q CB 1.572 30.026 28.738 -0.474 0.000 1.079 860 Q HN 0.928 nan 8.270 nan 0.000 0.552 861 G N -0.501 107.479 108.800 -1.367 0.000 2.340 861 G HA2 0.429 4.397 3.960 0.013 0.000 0.299 861 G HA3 0.429 4.397 3.960 0.013 0.000 0.299 861 G C -1.947 172.171 174.900 -1.303 0.000 1.291 861 G CA -0.865 43.587 45.100 -1.080 0.000 0.841 861 G HN 0.030 nan 8.290 nan 0.000 0.500 862 F N -0.515 119.242 119.950 -0.321 0.000 2.561 862 F HA 0.660 5.195 4.527 0.014 0.000 0.321 862 F C -0.649 175.030 175.800 -0.203 0.000 1.065 862 F CA -0.672 57.168 58.000 -0.267 0.000 0.934 862 F CB 2.275 41.093 39.000 -0.304 0.000 1.215 862 F HN 0.359 nan 8.300 nan 0.000 0.471 863 Y N 2.452 122.824 120.300 0.120 0.000 2.331 863 Y HA 0.573 5.131 4.550 0.014 0.000 0.338 863 Y C -0.568 175.091 175.900 -0.401 0.000 0.992 863 Y CA -0.970 56.988 58.100 -0.236 0.000 1.121 863 Y CB 1.303 39.546 38.460 -0.362 0.000 1.184 863 Y HN 0.261 nan 8.280 nan 0.000 0.469 864 I N 4.526 124.905 120.570 -0.317 0.000 2.371 864 I HA 0.209 4.387 4.170 0.013 0.000 0.282 864 I C -0.982 175.050 176.117 -0.142 0.000 1.031 864 I CA -0.742 60.392 61.300 -0.277 0.000 1.180 864 I CB -0.057 37.730 38.000 -0.355 0.000 1.336 864 I HN 0.401 nan 8.210 nan 0.000 0.467 865 Y N 6.497 126.872 120.300 0.124 0.000 2.310 865 Y HA 0.555 5.112 4.550 0.012 0.000 0.326 865 Y C -0.271 175.874 175.900 0.410 0.000 1.151 865 Y CA -0.552 57.651 58.100 0.173 0.000 1.195 865 Y CB 0.855 39.246 38.460 -0.114 0.000 1.210 865 Y HN 0.494 nan 8.280 nan 0.000 0.483 866 Y N 0.306 120.857 120.300 0.417 0.000 2.433 866 Y HA 0.772 5.330 4.550 0.013 0.000 0.337 866 Y C -0.939 175.065 175.900 0.174 0.000 1.026 866 Y CA -1.536 56.736 58.100 0.286 0.000 1.037 866 Y CB 1.525 40.026 38.460 0.069 0.000 1.245 866 Y HN 0.608 nan 8.280 nan 0.000 0.443 867 R N 3.436 123.976 120.500 0.067 0.000 2.725 867 R HA 0.592 4.940 4.340 0.013 0.000 0.277 867 R C -3.364 172.898 176.300 -0.063 0.000 0.987 867 R CA -2.265 53.677 56.100 -0.262 0.000 0.901 867 R CB 2.613 32.243 30.300 -1.117 0.000 1.207 867 R HN 0.443 nan 8.270 nan 0.000 0.463 868 P HA 0.031 nan 4.420 nan 0.000 0.263 868 P C 0.005 177.141 177.300 -0.272 0.000 1.195 868 P CA 0.212 63.089 63.100 -0.372 0.000 0.762 868 P CB 0.801 32.337 31.700 -0.273 0.000 0.799 869 T N 0.544 114.942 114.554 -0.260 0.000 2.929 869 T HA -0.132 4.226 4.350 0.013 0.000 0.271 869 T C 0.996 175.618 174.700 -0.130 0.000 1.085 869 T CA 1.342 63.353 62.100 -0.149 0.000 1.125 869 T CB -0.512 68.293 68.868 -0.106 0.000 0.874 869 T HN 0.431 nan 8.240 nan 0.000 0.494 870 D N 1.085 121.395 120.400 -0.149 0.000 2.348 870 D HA 0.052 4.700 4.640 0.013 0.000 0.216 870 D C 0.787 177.024 176.300 -0.104 0.000 0.970 870 D CA 0.436 54.369 54.000 -0.112 0.000 0.889 870 D CB -0.027 40.708 40.800 -0.109 0.000 0.912 870 D HN 0.272 nan 8.370 nan 0.000 0.524 871 S N 0.405 116.026 115.700 -0.131 0.000 2.429 871 S HA 0.142 4.620 4.470 0.013 0.000 0.302 871 S C -0.089 174.442 174.600 -0.115 0.000 1.115 871 S CA -0.742 57.383 58.200 -0.125 0.000 1.095 871 S CB 0.850 63.954 63.200 -0.160 0.000 0.987 871 S HN -0.164 nan 8.310 nan 0.000 0.474 872 D N 3.632 123.985 120.400 -0.078 0.000 2.395 872 D HA 0.132 4.780 4.640 0.013 0.000 0.226 872 D C -0.098 176.176 176.300 -0.044 0.000 1.146 872 D CA 0.216 54.184 54.000 -0.054 0.000 0.830 872 D CB -0.218 40.560 40.800 -0.037 0.000 0.958 872 D HN 0.603 nan 8.370 nan 0.000 0.501 873 N N 0.905 119.567 118.700 -0.063 0.000 2.446 873 N HA 0.032 4.780 4.740 0.013 0.000 0.265 873 N C 0.071 175.567 175.510 -0.023 0.000 0.975 873 N CA -0.455 52.570 53.050 -0.042 0.000 0.928 873 N CB 1.072 39.529 38.487 -0.049 0.000 1.160 873 N HN -0.262 nan 8.380 nan 0.000 0.495 874 D N 1.442 121.866 120.400 0.041 0.000 2.392 874 D HA -0.048 4.600 4.640 0.013 0.000 0.228 874 D C 0.898 177.283 176.300 0.141 0.000 1.003 874 D CA 0.823 54.917 54.000 0.155 0.000 0.917 874 D CB 0.297 41.118 40.800 0.034 0.000 0.890 874 D HN 0.429 nan 8.370 nan 0.000 0.532 875 S N 0.300 116.024 115.700 0.040 0.000 2.527 875 S HA -0.042 4.436 4.470 0.013 0.000 0.222 875 S C 0.820 175.421 174.600 0.002 0.000 0.985 875 S CA 0.215 58.424 58.200 0.015 0.000 0.921 875 S CB 0.314 63.507 63.200 -0.011 0.000 0.772 875 S HN 0.161 nan 8.310 nan 0.000 0.529 876 D N 0.896 121.270 120.400 -0.044 0.000 2.460 876 D HA 0.178 4.826 4.640 0.013 0.000 0.229 876 D C -0.808 175.374 176.300 -0.198 0.000 1.170 876 D CA 0.005 53.932 54.000 -0.121 0.000 0.827 876 D CB -0.154 40.548 40.800 -0.163 0.000 0.973 876 D HN 0.376 nan 8.370 nan 0.000 0.496 877 Y N 1.029 121.266 120.300 -0.104 0.000 2.326 877 Y HA 0.226 4.785 4.550 0.013 0.000 0.337 877 Y C 1.025 176.845 175.900 -0.133 0.000 1.023 877 Y CA -0.445 57.591 58.100 -0.107 0.000 1.143 877 Y CB 1.192 39.592 38.460 -0.100 0.000 1.183 877 Y HN -0.428 nan 8.280 nan 0.000 0.485 878 K N 3.781 124.053 120.400 -0.213 0.000 2.143 878 K HA 0.390 4.717 4.320 0.013 0.000 0.272 878 K C -0.360 176.037 176.600 -0.339 0.000 1.001 878 K CA -0.794 55.251 56.287 -0.404 0.000 0.915 878 K CB 1.294 33.326 32.500 -0.779 0.000 1.047 878 K HN 0.583 nan 8.250 nan 0.000 0.458 879 R N 1.909 122.325 120.500 -0.140 0.000 2.460 879 R HA 0.195 4.543 4.340 0.013 0.000 0.303 879 R C -1.086 175.197 176.300 -0.028 0.000 0.968 879 R CA -0.542 55.458 56.100 -0.167 0.000 0.889 879 R CB 1.013 31.156 30.300 -0.262 0.000 1.123 879 R HN 0.546 nan 8.270 nan 0.000 0.455 880 D N 1.836 122.226 120.400 -0.016 0.000 2.340 880 D HA 0.398 5.046 4.640 0.013 0.000 0.240 880 D C -1.123 175.154 176.300 -0.039 0.000 1.001 880 D CA -0.380 53.621 54.000 0.002 0.000 0.888 880 D CB 2.366 43.143 40.800 -0.038 0.000 1.310 880 D HN 0.146 nan 8.370 nan 0.000 0.474 881 V N 1.357 121.279 119.914 0.014 0.000 2.483 881 V HA 0.548 4.676 4.120 0.013 0.000 0.297 881 V C -0.052 176.086 176.094 0.074 0.000 1.027 881 V CA -0.852 61.503 62.300 0.092 0.000 0.855 881 V CB 1.510 33.421 31.823 0.146 0.000 0.995 881 V HN 0.447 nan 8.190 nan 0.000 0.424 882 V N 1.722 121.691 119.914 0.093 0.000 2.960 882 V HA 0.899 5.027 4.120 0.013 0.000 0.315 882 V C -0.238 175.952 176.094 0.159 0.000 1.087 882 V CA -0.952 61.434 62.300 0.143 0.000 0.982 882 V CB 1.955 33.886 31.823 0.180 0.000 1.039 882 V HN 0.945 nan 8.190 nan 0.000 0.437 883 E N 1.921 122.211 120.200 0.150 0.000 2.392 883 E HA 0.499 4.857 4.350 0.013 0.000 0.256 883 E C 1.108 177.769 176.600 0.101 0.000 1.145 883 E CA 0.218 56.664 56.400 0.076 0.000 0.929 883 E CB 0.558 30.301 29.700 0.072 0.000 0.998 883 E HN 0.911 nan 8.360 nan 0.000 0.442 884 G N -0.008 108.766 108.800 -0.043 0.000 2.679 884 G HA2 -0.178 3.790 3.960 0.013 0.000 0.212 884 G HA3 -0.178 3.790 3.960 0.013 0.000 0.212 884 G C 0.975 175.962 174.900 0.145 0.000 1.137 884 G CA 0.573 45.620 45.100 -0.087 0.000 0.787 884 G HN 0.575 nan 8.290 nan 0.000 0.534 885 S N -0.908 114.881 115.700 0.148 0.000 2.572 885 S HA 0.371 4.848 4.470 0.013 0.000 0.228 885 S C 0.501 175.187 174.600 0.143 0.000 0.963 885 S CA -0.459 57.825 58.200 0.139 0.000 0.939 885 S CB 0.369 63.614 63.200 0.075 0.000 0.804 885 S HN -0.062 nan 8.310 nan 0.000 0.480 886 K N 1.586 122.122 120.400 0.228 0.000 2.159 886 K HA 0.402 4.730 4.320 0.013 0.000 0.266 886 K C 0.129 176.634 176.600 -0.159 0.000 0.975 886 K CA -0.131 56.228 56.287 0.120 0.000 0.865 886 K CB 1.484 34.131 32.500 0.246 0.000 1.087 886 K HN 0.363 nan 8.250 nan 0.000 0.446 887 Q N 1.047 120.509 119.800 -0.563 0.000 2.149 887 Q HA 0.120 4.468 4.340 0.013 0.000 0.221 887 Q C -0.706 174.272 176.000 -1.704 0.000 0.807 887 Q CA -0.288 54.682 55.803 -1.387 0.000 1.000 887 Q CB 0.964 29.291 28.738 -0.686 0.000 1.157 887 Q HN 0.544 nan 8.270 nan 0.000 0.487 888 W N 0.161 120.724 121.300 -1.228 0.000 3.217 888 W HA 0.467 5.131 4.660 0.006 0.000 0.323 888 W C -1.500 175.001 176.519 -0.031 0.000 1.216 888 W CA -0.545 56.437 57.345 -0.606 0.000 1.194 888 W CB 1.345 30.611 29.460 -0.324 0.000 1.397 888 W HN -0.002 nan 8.180 nan 0.000 0.537 889 H N 4.134 122.649 119.070 -0.926 0.000 3.016 889 H HA 0.670 5.233 4.556 0.011 0.000 0.362 889 H C -1.410 173.087 175.328 -1.385 0.000 1.233 889 H CA -0.945 54.580 56.048 -0.872 0.000 1.124 889 H CB 2.129 31.793 29.762 -0.163 0.000 1.850 889 H HN 0.491 nan 8.280 nan 0.000 0.549 890 M N 4.542 123.144 119.600 -1.663 0.000 2.093 890 M HA 0.460 4.948 4.480 0.013 0.000 0.297 890 M C -1.933 173.894 176.300 -0.788 0.000 0.938 890 M CA -0.194 54.513 55.300 -0.990 0.000 0.920 890 M CB 0.462 32.718 32.600 -0.574 0.000 1.517 890 M HN 0.468 nan 8.290 nan 0.000 0.427 891 I N 4.339 124.633 120.570 -0.459 0.000 2.428 891 I HA 0.681 4.859 4.170 0.013 0.000 0.289 891 I C 0.789 176.730 176.117 -0.294 0.000 1.019 891 I CA -0.430 60.649 61.300 -0.369 0.000 1.351 891 I CB 1.039 38.724 38.000 -0.524 0.000 1.412 891 I HN 0.856 nan 8.210 nan 0.000 0.513 892 G N 1.937 110.626 108.800 -0.184 0.000 3.042 892 G HA2 0.500 4.468 3.960 0.013 0.000 0.278 892 G HA3 0.500 4.468 3.960 0.013 0.000 0.278 892 G C -0.649 174.252 174.900 0.001 0.000 1.371 892 G CA -0.683 44.331 45.100 -0.143 0.000 1.009 892 G HN 0.805 nan 8.290 nan 0.000 0.523 893 H N -2.226 116.812 119.070 -0.053 0.000 2.791 893 H HA -0.148 4.416 4.556 0.013 0.000 0.302 893 H C 0.072 175.403 175.328 0.006 0.000 1.198 893 H CA 0.646 56.690 56.048 -0.006 0.000 1.145 893 H CB -2.037 27.737 29.762 0.021 0.000 1.385 893 H HN 0.290 nan 8.280 nan 0.000 0.409 894 L N 0.001 121.239 121.223 0.024 0.000 2.352 894 L HA 0.382 4.730 4.340 0.013 0.000 0.269 894 L C 0.730 177.678 176.870 0.131 0.000 1.034 894 L CA -1.215 53.649 54.840 0.040 0.000 0.806 894 L CB 0.901 42.852 42.059 -0.180 0.000 1.244 894 L HN 0.082 nan 8.230 nan 0.000 0.447 895 Q N 1.511 121.464 119.800 0.255 0.000 2.286 895 Q HA 0.284 4.632 4.340 0.013 0.000 0.257 895 Q C -2.287 173.799 176.000 0.143 0.000 0.941 895 Q CA -2.035 53.871 55.803 0.173 0.000 0.912 895 Q CB 0.831 29.660 28.738 0.152 0.000 1.192 895 Q HN 0.192 nan 8.270 nan 0.000 0.410 896 P HA -0.098 nan 4.420 nan 0.000 0.262 896 P C -0.092 177.244 177.300 0.059 0.000 1.182 896 P CA 0.591 63.728 63.100 0.062 0.000 0.761 896 P CB 0.330 32.053 31.700 0.039 0.000 0.795 897 E N -0.247 119.988 120.200 0.059 0.000 3.070 897 E HA -0.179 4.179 4.350 0.013 0.000 0.285 897 E C -0.882 175.739 176.600 0.035 0.000 0.972 897 E CA 0.528 56.953 56.400 0.042 0.000 0.915 897 E CB -1.296 28.419 29.700 0.025 0.000 1.466 897 E HN 0.417 nan 8.360 nan 0.000 0.432 898 T N 0.188 114.782 114.554 0.067 0.000 2.797 898 T HA 0.391 4.748 4.350 0.013 0.000 0.279 898 T C -0.357 174.332 174.700 -0.019 0.000 0.991 898 T CA -0.137 61.955 62.100 -0.012 0.000 0.979 898 T CB 1.758 70.601 68.868 -0.041 0.000 0.943 898 T HN 0.138 nan 8.240 nan 0.000 0.444 899 S N 2.074 117.693 115.700 -0.135 0.000 2.601 899 S HA 0.602 5.080 4.470 0.013 0.000 0.271 899 S C -1.340 173.092 174.600 -0.281 0.000 1.305 899 S CA -0.323 57.829 58.200 -0.079 0.000 1.022 899 S CB 0.168 63.331 63.200 -0.062 0.000 0.940 899 S HN 0.552 nan 8.310 nan 0.000 0.525 900 Y N 0.627 120.940 120.300 0.022 0.000 2.534 900 Y HA 0.350 4.907 4.550 0.013 0.000 0.345 900 Y C -0.579 175.344 175.900 0.039 0.000 1.031 900 Y CA -1.063 57.056 58.100 0.032 0.000 1.022 900 Y CB 1.609 40.112 38.460 0.073 0.000 1.292 900 Y HN 0.539 nan 8.280 nan 0.000 0.459 901 D N 3.144 123.659 120.400 0.192 0.000 2.198 901 D HA 0.487 5.135 4.640 0.013 0.000 0.245 901 D C -0.666 175.810 176.300 0.293 0.000 1.079 901 D CA 0.100 54.208 54.000 0.179 0.000 0.854 901 D CB 1.608 42.478 40.800 0.117 0.000 1.148 901 D HN 0.369 nan 8.370 nan 0.000 0.456 902 I N 2.437 123.140 120.570 0.221 0.000 2.468 902 I HA 0.232 4.410 4.170 0.013 0.000 0.284 902 I C -0.113 176.065 176.117 0.102 0.000 1.038 902 I CA -0.728 60.689 61.300 0.194 0.000 1.083 902 I CB 1.237 39.302 38.000 0.108 0.000 1.223 902 I HN 0.194 nan 8.210 nan 0.000 0.443 903 K N 6.898 127.347 120.400 0.083 0.000 2.443 903 K HA 0.907 5.235 4.320 0.013 0.000 0.251 903 K C -1.071 175.586 176.600 0.096 0.000 0.972 903 K CA -0.973 55.312 56.287 -0.002 0.000 0.833 903 K CB 3.047 35.442 32.500 -0.175 0.000 1.317 903 K HN 0.636 nan 8.250 nan 0.000 0.441 904 M N -0.446 119.222 119.600 0.113 0.000 2.704 904 M HA 0.463 4.951 4.480 0.013 0.000 0.284 904 M C -1.838 174.610 176.300 0.245 0.000 1.275 904 M CA -0.739 54.637 55.300 0.126 0.000 0.811 904 M CB 2.611 35.055 32.600 -0.260 0.000 1.741 904 M HN 0.824 nan 8.290 nan 0.000 0.458 905 Q N 0.473 120.407 119.800 0.224 0.000 2.522 905 Q HA 0.653 5.001 4.340 0.013 0.000 0.285 905 Q C -1.422 174.656 176.000 0.129 0.000 0.982 905 Q CA -1.174 54.734 55.803 0.175 0.000 0.805 905 Q CB 1.935 30.760 28.738 0.144 0.000 1.457 905 Q HN 1.136 nan 8.270 nan 0.000 0.394 906 C N 0.150 119.431 119.300 -0.030 0.000 2.335 906 C HA 0.996 5.464 4.460 0.013 0.000 0.363 906 C C -0.303 174.553 174.990 -0.223 0.000 1.198 906 C CA -0.590 58.199 59.018 -0.381 0.000 2.279 906 C CB -0.258 26.991 27.740 -0.819 0.000 2.334 906 C HN 0.810 nan 8.230 nan 0.000 0.559 907 F N 1.351 120.991 119.950 -0.517 0.000 2.619 907 F HA 0.802 5.337 4.527 0.014 0.000 0.308 907 F C -0.801 174.825 175.800 -0.291 0.000 1.097 907 F CA -0.879 56.920 58.000 -0.335 0.000 0.953 907 F CB 0.940 39.729 39.000 -0.351 0.000 1.287 907 F HN 0.831 nan 8.300 nan 0.000 0.446 908 N N -0.054 118.613 118.700 -0.056 0.000 3.343 908 N HA 0.239 4.987 4.740 0.013 0.000 0.330 908 N C 0.399 175.956 175.510 0.078 0.000 1.560 908 N CA -0.364 52.636 53.050 -0.083 0.000 0.752 908 N CB 0.055 38.474 38.487 -0.113 0.000 1.863 908 N HN 0.682 nan 8.380 nan 0.000 0.636 909 E N -0.780 119.441 120.200 0.035 0.000 2.204 909 E HA -0.107 4.251 4.350 0.013 0.000 0.195 909 E C 1.471 178.098 176.600 0.045 0.000 0.990 909 E CA 1.596 58.027 56.400 0.051 0.000 0.821 909 E CB -0.910 28.805 29.700 0.025 0.000 0.750 909 E HN 0.721 nan 8.360 nan 0.000 0.477 910 G N 1.099 109.918 108.800 0.030 0.000 2.414 910 G HA2 0.135 4.103 3.960 0.013 0.000 0.215 910 G HA3 0.135 4.103 3.960 0.013 0.000 0.215 910 G C 0.860 175.781 174.900 0.035 0.000 1.188 910 G CA 1.124 46.239 45.100 0.024 0.000 0.783 910 G HN 0.684 nan 8.290 nan 0.000 0.537 911 G N -1.236 107.597 108.800 0.053 0.000 2.498 911 G HA2 0.457 4.425 3.960 0.013 0.000 0.181 911 G HA3 0.457 4.425 3.960 0.013 0.000 0.181 911 G C -1.970 172.991 174.900 0.101 0.000 1.169 911 G CA -0.541 44.597 45.100 0.064 0.000 0.992 911 G HN 0.250 nan 8.290 nan 0.000 0.490 912 E N 0.240 120.481 120.200 0.068 0.000 2.266 912 E HA 0.596 4.954 4.350 0.013 0.000 0.268 912 E C 0.111 176.704 176.600 -0.011 0.000 0.879 912 E CA -0.575 55.871 56.400 0.077 0.000 0.762 912 E CB 2.004 31.774 29.700 0.118 0.000 1.199 912 E HN 0.730 nan 8.360 nan 0.000 0.422 913 S N 1.338 117.029 115.700 -0.016 0.000 2.600 913 S HA 0.209 4.687 4.470 0.013 0.000 0.265 913 S C 0.328 174.865 174.600 -0.106 0.000 1.325 913 S CA -0.802 57.384 58.200 -0.024 0.000 1.002 913 S CB 0.505 63.723 63.200 0.030 0.000 0.921 913 S HN 0.453 nan 8.310 nan 0.000 0.554 914 E N 0.050 120.203 120.200 -0.079 0.000 2.422 914 E HA 0.118 4.476 4.350 0.013 0.000 0.260 914 E C -0.512 176.026 176.600 -0.103 0.000 1.108 914 E CA 0.138 56.458 56.400 -0.133 0.000 0.943 914 E CB 0.230 29.917 29.700 -0.021 0.000 0.961 914 E HN 0.566 nan 8.360 nan 0.000 0.443 915 F N 1.002 120.961 119.950 0.014 0.000 2.545 915 F HA -0.062 4.471 4.527 0.010 0.000 0.348 915 F C 1.578 177.394 175.800 0.027 0.000 1.163 915 F CA -0.227 57.774 58.000 0.001 0.000 1.331 915 F CB 0.547 39.506 39.000 -0.068 0.000 1.138 915 F HN 0.384 nan 8.300 nan 0.000 0.602 916 S N 1.923 117.778 115.700 0.257 0.000 2.652 916 S HA 0.211 4.689 4.470 0.013 0.000 0.267 916 S C -0.282 174.389 174.600 0.118 0.000 1.201 916 S CA -1.212 57.081 58.200 0.156 0.000 0.996 916 S CB 0.403 63.651 63.200 0.079 0.000 1.054 916 S HN 0.636 nan 8.310 nan 0.000 0.561 917 N N 0.115 118.865 118.700 0.083 0.000 2.454 917 N HA 0.086 4.834 4.740 0.013 0.000 0.254 917 N C -0.660 174.856 175.510 0.011 0.000 1.228 917 N CA -0.409 52.673 53.050 0.053 0.000 0.900 917 N CB 0.049 38.563 38.487 0.045 0.000 1.089 917 N HN 0.430 nan 8.380 nan 0.000 0.449 918 V N 2.562 122.487 119.914 0.020 0.000 2.385 918 V HA 0.193 4.321 4.120 0.013 0.000 0.269 918 V C 0.739 176.853 176.094 0.033 0.000 1.043 918 V CA -0.560 61.750 62.300 0.017 0.000 0.906 918 V CB 0.540 32.372 31.823 0.014 0.000 0.995 918 V HN 0.648 nan 8.190 nan 0.000 0.467 919 M N 5.362 124.984 119.600 0.037 0.000 2.359 919 M HA 0.577 5.065 4.480 0.013 0.000 0.322 919 M C -0.458 175.886 176.300 0.074 0.000 1.166 919 M CA -0.347 54.982 55.300 0.048 0.000 1.067 919 M CB 1.815 34.438 32.600 0.037 0.000 1.523 919 M HN 0.409 nan 8.290 nan 0.000 0.467 920 I N 1.140 121.754 120.570 0.073 0.000 2.466 920 I HA 0.283 4.461 4.170 0.013 0.000 0.279 920 I C -0.786 175.383 176.117 0.086 0.000 1.033 920 I CA -0.352 60.996 61.300 0.081 0.000 1.123 920 I CB 1.670 39.705 38.000 0.058 0.000 1.237 920 I HN 0.621 nan 8.210 nan 0.000 0.460 921 C N 5.205 124.572 119.300 0.111 0.000 2.595 921 C HA 0.605 5.073 4.460 0.013 0.000 0.338 921 C C -0.355 174.717 174.990 0.137 0.000 1.219 921 C CA -0.154 58.929 59.018 0.109 0.000 1.811 921 C CB 1.833 29.632 27.740 0.098 0.000 2.313 921 C HN 0.864 nan 8.230 nan 0.000 0.499 922 E N 1.427 121.695 120.200 0.115 0.000 2.260 922 E HA 0.393 4.751 4.350 0.013 0.000 0.266 922 E C -0.207 176.459 176.600 0.109 0.000 0.887 922 E CA -0.199 56.273 56.400 0.121 0.000 0.777 922 E CB 1.576 31.319 29.700 0.071 0.000 1.205 922 E HN 0.872 nan 8.360 nan 0.000 0.414 923 T N 1.630 116.269 114.554 0.142 0.000 2.855 923 T HA 0.113 4.471 4.350 0.013 0.000 0.322 923 T C 0.541 175.281 174.700 0.067 0.000 1.088 923 T CA -0.275 61.883 62.100 0.096 0.000 1.104 923 T CB 0.734 69.671 68.868 0.114 0.000 0.996 923 T HN 0.409 nan 8.240 nan 0.000 0.549 924 K N 0.000 120.428 120.400 0.047 0.000 2.780 924 K HA 0.000 4.328 4.320 0.013 0.000 0.191 924 K CA 0.000 56.309 56.287 0.036 0.000 0.838 924 K CB 0.000 32.516 32.500 0.027 0.000 1.064 924 K HN 0.000 nan 8.250 nan 0.000 0.543