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 2hwy_1_B DATA FIRST_RESID 855 DATA SEQUENCE PYLVPDTQAL CHHLPVIRQL ATSGRFIVII PRTVIDGLDL LKXEHPGARD DATA SEQUENCE GIRYLEAEFK KGNRYIRCQK EXXXXXXXXX XXXXXXXXXT LYKILDSCKQ DATA SEQUENCE LTLAQXXXXX XXXXXXXXXX XXXLDNPSVX XXXXXXXXAA AHXXSVDIKN DATA SEQUENCE VLDFYKQWK 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 855 P HA 0.000 nan 4.420 nan 0.000 0.216 855 P C 0.000 177.285 177.300 -0.026 0.000 1.155 855 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 855 P CB 0.000 31.767 31.700 0.111 0.000 0.726 856 Y N 0.222 120.577 120.300 0.092 0.000 2.336 856 Y HA 0.493 5.044 4.550 0.001 0.000 0.335 856 Y C 0.399 176.303 175.900 0.007 0.000 1.046 856 Y CA -0.505 57.630 58.100 0.058 0.000 1.198 856 Y CB 0.845 39.322 38.460 0.028 0.000 1.182 856 Y HN 0.000 nan 8.280 nan 0.000 0.502 857 L N 5.333 126.631 121.223 0.126 0.000 2.280 857 L HA 0.434 4.775 4.340 0.001 0.000 0.287 857 L C -0.888 175.946 176.870 -0.060 0.000 1.023 857 L CA -0.926 53.855 54.840 -0.099 0.000 0.819 857 L CB 1.062 42.939 42.059 -0.303 0.000 1.212 857 L HN 0.352 nan 8.230 nan 0.000 0.420 858 V N 5.216 125.076 119.914 -0.089 0.000 2.293 858 V HA 0.309 4.430 4.120 0.001 0.000 0.275 858 V C -1.969 174.059 176.094 -0.110 0.000 1.021 858 V CA -1.501 60.752 62.300 -0.079 0.000 0.815 858 V CB 1.058 32.838 31.823 -0.072 0.000 1.025 858 V HN 0.576 nan 8.190 nan 0.000 0.448 859 P HA 0.345 nan 4.420 nan 0.000 0.279 859 P C -0.649 176.600 177.300 -0.086 0.000 1.252 859 P CA -0.309 62.726 63.100 -0.108 0.000 0.811 859 P CB 1.551 33.193 31.700 -0.096 0.000 1.035 860 D N -0.866 119.486 120.400 -0.080 0.000 2.387 860 D HA 0.151 4.792 4.640 0.001 0.000 0.251 860 D C 1.275 177.531 176.300 -0.074 0.000 1.141 860 D CA -0.115 53.839 54.000 -0.077 0.000 0.987 860 D CB 0.683 41.446 40.800 -0.062 0.000 1.116 860 D HN 0.295 nan 8.370 nan 0.000 0.491 861 T N -1.120 113.382 114.554 -0.087 0.000 2.849 861 T HA -0.184 4.167 4.350 0.001 0.000 0.270 861 T C 1.453 176.086 174.700 -0.112 0.000 1.066 861 T CA 1.011 63.051 62.100 -0.100 0.000 1.130 861 T CB -0.105 68.694 68.868 -0.115 0.000 0.864 861 T HN 0.344 nan 8.240 nan 0.000 0.481 862 Q N 0.960 120.723 119.800 -0.062 0.000 2.123 862 Q HA 0.238 4.579 4.340 0.001 0.000 0.196 862 Q C 2.870 178.900 176.000 0.050 0.000 0.958 862 Q CA 1.311 57.116 55.803 0.003 0.000 0.841 862 Q CB -0.665 28.131 28.738 0.096 0.000 0.915 862 Q HN 0.675 nan 8.270 nan 0.000 0.455 863 A N 1.212 124.061 122.820 0.048 0.000 1.940 863 A HA -0.136 4.185 4.320 0.001 0.000 0.219 863 A C 2.180 179.765 177.584 0.000 0.000 1.176 863 A CA 1.128 53.210 52.037 0.075 0.000 0.631 863 A CB -0.652 18.344 19.000 -0.007 0.000 0.814 863 A HN 0.281 nan 8.150 nan 0.000 0.446 864 L N -1.511 119.675 121.223 -0.062 0.000 2.179 864 L HA -0.131 4.209 4.340 0.001 0.000 0.208 864 L C 2.375 179.161 176.870 -0.140 0.000 1.096 864 L CA 0.681 55.470 54.840 -0.086 0.000 0.779 864 L CB -0.304 41.716 42.059 -0.065 0.000 0.922 864 L HN 0.475 nan 8.230 nan 0.000 0.443 865 C N -1.500 117.659 119.300 -0.236 0.000 2.512 865 C HA -0.020 4.441 4.460 0.001 0.000 0.276 865 C C 2.203 176.896 174.990 -0.496 0.000 1.368 865 C CA 0.410 59.191 59.018 -0.395 0.000 1.755 865 C CB -0.768 26.617 27.740 -0.592 0.000 2.008 865 C HN 0.550 nan 8.230 nan 0.000 0.511 866 H N -3.101 115.862 119.070 -0.178 0.000 3.255 866 H HA 0.149 4.707 4.556 0.003 0.000 0.256 866 H C 0.273 175.182 175.328 -0.698 0.000 1.049 866 H CA 0.424 56.230 56.048 -0.403 0.000 1.202 866 H CB 0.302 29.790 29.762 -0.458 0.000 1.497 866 H HN 0.525 nan 8.280 nan 0.000 0.503 867 H N -0.148 118.926 119.070 0.007 0.000 2.790 867 H HA 0.084 4.640 4.556 0.000 0.000 0.232 867 H C 0.845 176.097 175.328 -0.127 0.000 1.313 867 H CA -0.179 55.838 56.048 -0.052 0.000 1.011 867 H CB 0.801 30.539 29.762 -0.040 0.000 2.105 867 H HN 0.070 nan 8.280 nan 0.000 0.580 868 L N 1.817 122.981 121.223 -0.099 0.000 2.081 868 L HA -0.048 4.293 4.340 0.001 0.000 0.212 868 L C -0.899 175.810 176.870 -0.267 0.000 1.080 868 L CA 1.864 56.578 54.840 -0.210 0.000 0.754 868 L CB -0.415 41.522 42.059 -0.204 0.000 0.893 868 L HN 0.227 nan 8.230 nan 0.000 0.433 869 P HA -0.090 nan 4.420 nan 0.000 0.219 869 P C 1.909 179.085 177.300 -0.208 0.000 1.150 869 P CA 1.153 64.147 63.100 -0.177 0.000 0.814 869 P CB 0.032 31.664 31.700 -0.114 0.000 0.787 870 V N -0.946 118.842 119.914 -0.210 0.000 2.488 870 V HA -0.168 3.953 4.120 0.001 0.000 0.246 870 V C 2.233 178.211 176.094 -0.193 0.000 1.046 870 V CA 1.234 63.355 62.300 -0.299 0.000 1.053 870 V CB -1.020 30.660 31.823 -0.239 0.000 0.679 870 V HN -0.013 nan 8.190 nan 0.000 0.458 871 I N 0.346 120.808 120.570 -0.179 0.000 2.226 871 I HA -0.212 3.959 4.170 0.001 0.000 0.245 871 I C 2.628 178.654 176.117 -0.152 0.000 1.100 871 I CA 1.675 62.871 61.300 -0.173 0.000 1.374 871 I CB -0.599 37.295 38.000 -0.176 0.000 1.057 871 I HN 0.245 nan 8.210 nan 0.000 0.413 872 R N 0.146 120.485 120.500 -0.268 0.000 2.094 872 R HA -0.232 4.109 4.340 0.001 0.000 0.239 872 R C 2.244 178.584 176.300 0.066 0.000 1.137 872 R CA 1.609 57.624 56.100 -0.142 0.000 0.943 872 R CB -0.220 29.928 30.300 -0.252 0.000 0.850 872 R HN 0.320 nan 8.270 nan 0.000 0.433 873 Q N 0.562 120.394 119.800 0.054 0.000 2.061 873 Q HA -0.164 4.177 4.340 0.001 0.000 0.204 873 Q C 2.357 178.486 176.000 0.214 0.000 0.984 873 Q CA 1.625 57.572 55.803 0.241 0.000 0.846 873 Q CB -0.313 28.652 28.738 0.377 0.000 0.902 873 Q HN 0.443 nan 8.270 nan 0.000 0.421 874 L N 0.105 121.323 121.223 -0.008 0.000 2.017 874 L HA -0.186 4.155 4.340 0.001 0.000 0.208 874 L C 2.532 179.368 176.870 -0.057 0.000 1.073 874 L CA 1.278 55.937 54.840 -0.303 0.000 0.745 874 L CB -0.722 41.038 42.059 -0.498 0.000 0.894 874 L HN 0.130 nan 8.230 nan 0.000 0.432 875 A N 0.211 123.053 122.820 0.037 0.000 1.858 875 A HA -0.216 4.104 4.320 0.001 0.000 0.216 875 A C 2.394 180.091 177.584 0.188 0.000 1.190 875 A CA 2.339 54.465 52.037 0.148 0.000 0.617 875 A CB -1.127 18.018 19.000 0.243 0.000 0.827 875 A HN 0.517 nan 8.150 nan 0.000 0.443 876 T N -1.260 113.419 114.554 0.208 0.000 3.072 876 T HA -0.076 4.275 4.350 0.001 0.000 0.266 876 T C 1.845 176.646 174.700 0.168 0.000 1.127 876 T CA 1.465 63.694 62.100 0.216 0.000 1.107 876 T CB -0.653 68.349 68.868 0.223 0.000 0.910 876 T HN 0.669 nan 8.240 nan 0.000 0.513 877 S N 1.543 117.338 115.700 0.158 0.000 2.399 877 S HA 0.144 4.615 4.470 0.001 0.000 0.231 877 S C 2.279 176.837 174.600 -0.069 0.000 1.022 877 S CA 0.915 59.238 58.200 0.205 0.000 0.983 877 S CB -1.342 62.022 63.200 0.272 0.000 0.803 877 S HN 1.305 nan 8.310 nan 0.000 0.480 878 G N 1.465 109.980 108.800 -0.474 0.000 2.168 878 G HA2 -0.315 3.645 3.960 0.001 0.000 0.263 878 G HA3 -0.315 3.645 3.960 0.001 0.000 0.263 878 G C 0.816 175.258 174.900 -0.765 0.000 0.977 878 G CA 0.521 44.859 45.100 -1.271 0.000 0.659 878 G HN 0.592 nan 8.290 nan 0.000 0.533 879 R N -1.228 118.954 120.500 -0.531 0.000 2.362 879 R HA 0.425 4.766 4.340 0.001 0.000 0.227 879 R C -0.291 175.386 176.300 -1.039 0.000 0.905 879 R CA 0.300 55.976 56.100 -0.706 0.000 1.067 879 R CB 0.350 30.209 30.300 -0.736 0.000 1.078 879 R HN 0.371 nan 8.270 nan 0.000 0.516 880 F N -0.103 119.685 119.950 -0.270 0.000 2.574 880 F HA 0.404 4.932 4.527 0.002 0.000 0.313 880 F C -0.206 175.551 175.800 -0.071 0.000 1.130 880 F CA -1.012 56.888 58.000 -0.167 0.000 0.936 880 F CB 1.466 40.356 39.000 -0.184 0.000 1.219 880 F HN -0.262 nan 8.300 nan 0.000 0.445 881 I N 3.971 124.638 120.570 0.162 0.000 2.308 881 I HA 0.204 4.375 4.170 0.001 0.000 0.293 881 I C -0.556 175.714 176.117 0.255 0.000 1.078 881 I CA -0.467 60.970 61.300 0.229 0.000 1.292 881 I CB 0.630 38.732 38.000 0.170 0.000 1.423 881 I HN 0.264 nan 8.210 nan 0.000 0.493 882 V N 8.076 128.117 119.914 0.213 0.000 2.353 882 V HA 0.224 4.345 4.120 0.001 0.000 0.264 882 V C 0.357 176.523 176.094 0.120 0.000 1.049 882 V CA -0.336 62.043 62.300 0.131 0.000 0.896 882 V CB 0.716 32.592 31.823 0.088 0.000 1.025 882 V HN 0.388 nan 8.190 nan 0.000 0.475 883 I N 6.378 127.005 120.570 0.094 0.000 2.321 883 I HA 0.384 4.555 4.170 0.001 0.000 0.291 883 I C 0.025 176.138 176.117 -0.006 0.000 0.998 883 I CA -0.611 60.712 61.300 0.038 0.000 1.227 883 I CB 1.451 39.438 38.000 -0.023 0.000 1.368 883 I HN 0.327 nan 8.210 nan 0.000 0.466 884 I N 8.796 129.362 120.570 -0.007 0.000 2.331 884 I HA 0.332 4.503 4.170 0.001 0.000 0.292 884 I C -2.234 173.859 176.117 -0.040 0.000 0.998 884 I CA -2.698 58.588 61.300 -0.022 0.000 1.267 884 I CB 1.083 39.077 38.000 -0.009 0.000 1.386 884 I HN 0.138 nan 8.210 nan 0.000 0.476 885 P HA 0.231 nan 4.420 nan 0.000 0.276 885 P C 0.660 177.930 177.300 -0.051 0.000 1.230 885 P CA -0.442 62.623 63.100 -0.058 0.000 0.776 885 P CB 0.824 32.483 31.700 -0.070 0.000 0.888 886 R N 3.115 123.588 120.500 -0.046 0.000 2.133 886 R HA -0.212 4.129 4.340 0.001 0.000 0.245 886 R C 2.008 178.288 176.300 -0.034 0.000 1.137 886 R CA 2.847 58.925 56.100 -0.037 0.000 0.947 886 R CB -1.804 28.478 30.300 -0.031 0.000 0.865 886 R HN 0.461 nan 8.270 nan 0.000 0.437 887 T N -0.980 113.552 114.554 -0.036 0.000 2.788 887 T HA -0.064 4.287 4.350 0.001 0.000 0.268 887 T C 1.778 176.445 174.700 -0.056 0.000 1.044 887 T CA 1.558 63.637 62.100 -0.036 0.000 1.139 887 T CB -0.269 68.572 68.868 -0.045 0.000 0.867 887 T HN 0.087 nan 8.240 nan 0.000 0.454 888 V N 1.832 121.704 119.914 -0.069 0.000 2.358 888 V HA -0.081 4.040 4.120 0.001 0.000 0.246 888 V C 2.619 178.681 176.094 -0.053 0.000 1.047 888 V CA 1.265 63.522 62.300 -0.072 0.000 1.035 888 V CB -0.454 31.326 31.823 -0.072 0.000 0.658 888 V HN 0.513 nan 8.190 nan 0.000 0.452 889 I N 0.337 120.881 120.570 -0.043 0.000 2.226 889 I HA -0.191 3.980 4.170 0.001 0.000 0.245 889 I C 2.215 178.313 176.117 -0.031 0.000 1.100 889 I CA 1.731 63.010 61.300 -0.035 0.000 1.374 889 I CB -1.098 36.880 38.000 -0.037 0.000 1.057 889 I HN 0.363 nan 8.210 nan 0.000 0.413 890 D N 0.755 121.139 120.400 -0.027 0.000 2.149 890 D HA -0.079 4.562 4.640 0.001 0.000 0.201 890 D C 2.253 178.544 176.300 -0.016 0.000 0.972 890 D CA 1.294 55.284 54.000 -0.017 0.000 0.835 890 D CB -0.546 40.250 40.800 -0.007 0.000 0.966 890 D HN 0.316 nan 8.370 nan 0.000 0.476 891 G N 1.285 110.069 108.800 -0.026 0.000 2.553 891 G HA2 -0.269 3.691 3.960 0.001 0.000 0.218 891 G HA3 -0.269 3.691 3.960 0.001 0.000 0.218 891 G C 1.720 176.595 174.900 -0.043 0.000 1.195 891 G CA 0.767 45.845 45.100 -0.037 0.000 0.779 891 G HN 0.259 nan 8.290 nan 0.000 0.577 892 L N 0.340 121.536 121.223 -0.045 0.000 1.989 892 L HA -0.100 4.241 4.340 0.001 0.000 0.211 892 L C 2.546 179.402 176.870 -0.024 0.000 1.071 892 L CA 1.526 56.340 54.840 -0.042 0.000 0.749 892 L CB -0.505 41.533 42.059 -0.035 0.000 0.890 892 L HN 0.115 nan 8.230 nan 0.000 0.431 893 D N -0.142 120.247 120.400 -0.018 0.000 2.264 893 D HA -0.098 4.542 4.640 0.001 0.000 0.208 893 D C 2.377 178.675 176.300 -0.003 0.000 0.966 893 D CA 0.791 54.786 54.000 -0.009 0.000 0.864 893 D CB -0.066 40.727 40.800 -0.011 0.000 0.933 893 D HN 0.278 nan 8.370 nan 0.000 0.499 894 L N -0.088 121.132 121.223 -0.006 0.000 1.989 894 L HA -0.135 4.206 4.340 0.001 0.000 0.211 894 L C 2.065 178.940 176.870 0.008 0.000 1.071 894 L CA 0.985 55.826 54.840 0.001 0.000 0.749 894 L CB -0.329 41.730 42.059 -0.000 0.000 0.890 894 L HN 0.049 nan 8.230 nan 0.000 0.431 895 L N -0.800 120.421 121.223 -0.003 0.000 2.592 895 L HA 0.065 4.406 4.340 0.001 0.000 0.227 895 L C 1.251 178.153 176.870 0.054 0.000 1.127 895 L CA -0.177 54.673 54.840 0.017 0.000 0.884 895 L CB -0.418 41.595 42.059 -0.077 0.000 1.065 895 L HN 0.170 nan 8.230 nan 0.000 0.457 899 H N 0.876 119.940 119.070 -0.011 0.000 2.572 899 H HA 0.280 4.837 4.556 0.001 0.000 0.359 899 H C -2.080 173.234 175.328 -0.023 0.000 1.134 899 H CA -1.827 54.211 56.048 -0.017 0.000 1.187 899 H CB 1.755 31.499 29.762 -0.030 0.000 1.597 899 H HN 0.008 nan 8.280 nan 0.000 0.524 900 P HA 0.016 nan 4.420 nan 0.000 0.222 900 P C 1.569 178.880 177.300 0.019 0.000 1.157 900 P CA 0.889 64.004 63.100 0.024 0.000 0.816 900 P CB 0.414 32.115 31.700 0.001 0.000 0.813 901 G N 1.130 109.939 108.800 0.015 0.000 2.545 901 G HA2 -0.313 3.648 3.960 0.001 0.000 0.217 901 G HA3 -0.313 3.648 3.960 0.001 0.000 0.217 901 G C 1.731 176.597 174.900 -0.056 0.000 1.218 901 G CA 1.347 46.412 45.100 -0.059 0.000 0.787 901 G HN 0.305 nan 8.290 nan 0.000 0.571 902 A N 0.465 123.258 122.820 -0.044 0.000 1.927 902 A HA -0.160 4.161 4.320 0.001 0.000 0.220 902 A C 2.369 179.949 177.584 -0.007 0.000 1.185 902 A CA 2.181 54.194 52.037 -0.039 0.000 0.639 902 A CB -0.560 18.421 19.000 -0.032 0.000 0.820 902 A HN 0.379 nan 8.150 nan 0.000 0.451 903 R N -0.518 119.989 120.500 0.012 0.000 2.070 903 R HA -0.168 4.173 4.340 0.001 0.000 0.233 903 R C 1.292 177.605 176.300 0.023 0.000 1.137 903 R CA 1.956 58.066 56.100 0.018 0.000 0.945 903 R CB -0.451 29.861 30.300 0.021 0.000 0.845 903 R HN 0.470 nan 8.270 nan 0.000 0.430 904 D N -0.779 119.633 120.400 0.019 0.000 2.264 904 D HA -0.056 4.585 4.640 0.001 0.000 0.208 904 D C 1.606 177.941 176.300 0.058 0.000 0.966 904 D CA 1.159 55.179 54.000 0.033 0.000 0.864 904 D CB -0.342 40.466 40.800 0.014 0.000 0.933 904 D HN 0.481 nan 8.370 nan 0.000 0.499 905 G N 1.143 109.962 108.800 0.033 0.000 2.414 905 G HA2 -0.178 3.783 3.960 0.001 0.000 0.215 905 G HA3 -0.178 3.783 3.960 0.001 0.000 0.215 905 G C 1.577 176.539 174.900 0.104 0.000 1.188 905 G CA 0.110 45.245 45.100 0.058 0.000 0.783 905 G HN 0.129 nan 8.290 nan 0.000 0.537 906 I N 1.241 121.843 120.570 0.053 0.000 2.118 906 I HA -0.175 3.996 4.170 0.001 0.000 0.241 906 I C 2.879 179.029 176.117 0.054 0.000 1.070 906 I CA 1.304 62.628 61.300 0.040 0.000 1.327 906 I CB -1.008 37.002 38.000 0.016 0.000 1.034 906 I HN 0.205 nan 8.210 nan 0.000 0.405 907 R N -0.595 119.943 120.500 0.063 0.000 2.103 907 R HA -0.262 4.079 4.340 0.001 0.000 0.242 907 R C 2.362 178.715 176.300 0.088 0.000 1.142 907 R CA 1.908 58.047 56.100 0.064 0.000 0.960 907 R CB -0.736 29.602 30.300 0.064 0.000 0.858 907 R HN 0.391 nan 8.270 nan 0.000 0.439 908 Y N 1.469 121.778 120.300 0.015 0.000 2.224 908 Y HA -0.151 4.400 4.550 0.003 0.000 0.289 908 Y C 1.825 177.748 175.900 0.038 0.000 1.146 908 Y CA 1.409 59.523 58.100 0.023 0.000 1.182 908 Y CB -0.149 38.318 38.460 0.012 0.000 0.983 908 Y HN -0.055 nan 8.280 nan 0.000 0.524 909 L N -0.261 120.914 121.223 -0.080 0.000 2.072 909 L HA -0.128 4.213 4.340 0.001 0.000 0.205 909 L C 2.317 179.129 176.870 -0.097 0.000 1.079 909 L CA 1.408 56.159 54.840 -0.148 0.000 0.752 909 L CB -0.612 41.450 42.059 0.005 0.000 0.906 909 L HN 0.187 nan 8.230 nan 0.000 0.436 910 E N 0.715 120.896 120.200 -0.032 0.000 2.070 910 E HA -0.264 4.087 4.350 0.001 0.000 0.197 910 E C 2.317 178.938 176.600 0.036 0.000 1.004 910 E CA 1.402 57.820 56.400 0.030 0.000 0.805 910 E CB -0.243 29.475 29.700 0.029 0.000 0.744 910 E HN 0.505 nan 8.360 nan 0.000 0.451 911 A N 1.403 124.191 122.820 -0.053 0.000 1.933 911 A HA -0.207 4.114 4.320 0.001 0.000 0.218 911 A C 1.983 179.490 177.584 -0.127 0.000 1.175 911 A CA 1.265 53.259 52.037 -0.072 0.000 0.628 911 A CB -0.240 18.723 19.000 -0.062 0.000 0.814 911 A HN 0.083 nan 8.150 nan 0.000 0.444 912 E N -1.023 119.024 120.200 -0.255 0.000 2.107 912 E HA -0.113 4.238 4.350 0.001 0.000 0.191 912 E C 1.726 178.290 176.600 -0.059 0.000 0.982 912 E CA 0.885 57.158 56.400 -0.212 0.000 0.809 912 E CB -0.466 29.020 29.700 -0.356 0.000 0.756 912 E HN 0.700 nan 8.360 nan 0.000 0.459 913 F N 2.690 122.560 119.950 -0.133 0.000 2.075 913 F HA -0.178 4.350 4.527 0.001 0.000 0.297 913 F C 2.033 177.795 175.800 -0.062 0.000 1.113 913 F CA 1.601 59.553 58.000 -0.081 0.000 1.218 913 F CB -0.129 38.830 39.000 -0.068 0.000 0.984 913 F HN -0.169 nan 8.300 nan 0.000 0.472 914 K N 0.242 120.482 120.400 -0.267 0.000 2.103 914 K HA -0.193 4.127 4.320 0.001 0.000 0.207 914 K C 1.809 178.252 176.600 -0.261 0.000 1.048 914 K CA 1.801 57.886 56.287 -0.337 0.000 0.930 914 K CB -0.278 32.161 32.500 -0.102 0.000 0.716 914 K HN 0.339 nan 8.250 nan 0.000 0.444 915 K N -0.544 119.755 120.400 -0.168 0.000 2.487 915 K HA 0.013 4.334 4.320 0.001 0.000 0.192 915 K C 0.883 177.414 176.600 -0.115 0.000 1.027 915 K CA 0.505 56.727 56.287 -0.110 0.000 1.054 915 K CB 0.523 32.987 32.500 -0.060 0.000 0.824 915 K HN 0.390 nan 8.250 nan 0.000 0.510 916 G N 1.868 110.562 108.800 -0.178 0.000 2.175 916 G HA2 -0.258 3.703 3.960 0.001 0.000 0.244 916 G HA3 -0.258 3.703 3.960 0.001 0.000 0.244 916 G C -0.099 174.741 174.900 -0.100 0.000 0.982 916 G CA -0.165 44.841 45.100 -0.157 0.000 0.641 916 G HN 0.363 nan 8.290 nan 0.000 0.527 917 N N 0.667 119.333 118.700 -0.058 0.000 2.416 917 N HA 0.197 4.938 4.740 0.001 0.000 0.271 917 N C 1.361 176.852 175.510 -0.033 0.000 1.245 917 N CA 0.151 53.197 53.050 -0.006 0.000 0.940 917 N CB 0.415 38.937 38.487 0.059 0.000 1.175 917 N HN 0.550 nan 8.380 nan 0.000 0.483 918 R N 3.292 123.692 120.500 -0.167 0.000 2.240 918 R HA 0.019 4.360 4.340 0.001 0.000 0.203 918 R C 0.410 176.615 176.300 -0.158 0.000 1.011 918 R CA 0.585 56.571 56.100 -0.190 0.000 1.007 918 R CB 0.070 30.196 30.300 -0.289 0.000 0.911 918 R HN 0.618 nan 8.270 nan 0.000 0.468 919 Y N 0.057 120.395 120.300 0.063 0.000 2.542 919 Y HA 0.104 4.655 4.550 0.002 0.000 0.326 919 Y C 0.344 176.297 175.900 0.089 0.000 1.218 919 Y CA 0.065 58.211 58.100 0.077 0.000 1.277 919 Y CB 0.065 38.576 38.460 0.085 0.000 1.064 919 Y HN 0.044 nan 8.280 nan 0.000 0.499 920 I N 0.274 120.949 120.570 0.174 0.000 2.512 920 I HA 0.408 4.579 4.170 0.001 0.000 0.287 920 I C -1.026 175.147 176.117 0.093 0.000 1.069 920 I CA -0.789 60.594 61.300 0.139 0.000 1.056 920 I CB 1.101 39.177 38.000 0.128 0.000 1.229 920 I HN -0.093 nan 8.210 nan 0.000 0.429 921 R N 5.734 126.281 120.500 0.078 0.000 2.599 921 R HA 0.598 4.939 4.340 0.001 0.000 0.295 921 R C -1.365 174.943 176.300 0.014 0.000 0.963 921 R CA -0.587 55.539 56.100 0.043 0.000 0.883 921 R CB 1.880 32.208 30.300 0.047 0.000 1.171 921 R HN 0.569 nan 8.270 nan 0.000 0.450 922 C N 2.634 121.925 119.300 -0.016 0.000 2.369 922 C HA 0.260 4.721 4.460 0.001 0.000 0.358 922 C C 0.330 175.297 174.990 -0.038 0.000 1.274 922 C CA -0.697 58.301 59.018 -0.033 0.000 1.935 922 C CB 0.624 28.331 27.740 -0.054 0.000 2.431 922 C HN 0.663 nan 8.230 nan 0.000 0.545 923 Q N 1.947 121.722 119.800 -0.041 0.000 2.293 923 Q HA 0.312 4.653 4.340 0.001 0.000 0.251 923 Q C -0.246 175.728 176.000 -0.044 0.000 0.930 923 Q CA -0.058 55.717 55.803 -0.046 0.000 0.893 923 Q CB 1.048 29.751 28.738 -0.058 0.000 1.215 923 Q HN 0.656 nan 8.270 nan 0.000 0.425 924 K N 2.271 122.647 120.400 -0.041 0.000 2.183 924 K HA 0.527 4.848 4.320 0.001 0.000 0.274 924 K C -0.505 176.076 176.600 -0.032 0.000 1.009 924 K CA -0.593 55.672 56.287 -0.036 0.000 0.888 924 K CB 1.566 34.046 32.500 -0.033 0.000 1.078 924 K HN 0.605 nan 8.250 nan 0.000 0.459 945 L N 1.042 122.274 121.223 0.014 0.000 1.989 945 L HA 0.008 4.349 4.340 0.001 0.000 0.211 945 L C 2.491 179.403 176.870 0.071 0.000 1.071 945 L CA 2.635 57.505 54.840 0.050 0.000 0.749 945 L CB -0.591 41.517 42.059 0.083 0.000 0.890 945 L HN 0.695 nan 8.230 nan 0.000 0.431 946 Y N -0.743 119.554 120.300 -0.004 0.000 2.509 946 Y HA 0.119 4.670 4.550 0.001 0.000 0.270 946 Y C 2.222 178.115 175.900 -0.011 0.000 1.103 946 Y CA 0.023 58.120 58.100 -0.005 0.000 1.278 946 Y CB -0.242 38.214 38.460 -0.006 0.000 1.087 946 Y HN -0.100 nan 8.280 nan 0.000 0.542 947 K N 1.800 121.701 120.400 -0.832 0.000 2.057 947 K HA -0.136 4.185 4.320 0.001 0.000 0.207 947 K C 2.095 178.496 176.600 -0.332 0.000 1.049 947 K CA 2.372 58.232 56.287 -0.711 0.000 0.931 947 K CB -0.486 31.739 32.500 -0.458 0.000 0.714 947 K HN 0.624 nan 8.250 nan 0.000 0.440 948 I N -0.827 119.622 120.570 -0.201 0.000 2.151 948 I HA -0.315 3.856 4.170 0.001 0.000 0.243 948 I C 1.990 178.056 176.117 -0.085 0.000 1.080 948 I CA 1.671 62.904 61.300 -0.112 0.000 1.339 948 I CB -0.705 37.255 38.000 -0.067 0.000 1.039 948 I HN 0.039 nan 8.210 nan 0.000 0.409 949 L N 0.776 121.961 121.223 -0.063 0.000 2.109 949 L HA -0.132 4.209 4.340 0.001 0.000 0.207 949 L C 2.281 179.139 176.870 -0.021 0.000 1.086 949 L CA 1.239 56.071 54.840 -0.013 0.000 0.760 949 L CB -0.772 41.312 42.059 0.042 0.000 0.910 949 L HN 0.244 nan 8.230 nan 0.000 0.437 950 D N -0.854 119.513 120.400 -0.056 0.000 2.183 950 D HA -0.146 4.495 4.640 0.001 0.000 0.203 950 D C 2.341 178.605 176.300 -0.060 0.000 0.969 950 D CA 1.214 55.192 54.000 -0.037 0.000 0.842 950 D CB 0.058 40.828 40.800 -0.050 0.000 0.957 950 D HN 0.125 nan 8.370 nan 0.000 0.484 951 S N 0.284 115.930 115.700 -0.091 0.000 2.343 951 S HA -0.175 4.296 4.470 0.001 0.000 0.219 951 S C 2.460 177.024 174.600 -0.061 0.000 1.033 951 S CA 1.792 59.943 58.200 -0.082 0.000 1.014 951 S CB -0.601 62.542 63.200 -0.095 0.000 0.915 951 S HN 0.525 nan 8.310 nan 0.000 0.435 952 C N 1.480 120.750 119.300 -0.050 0.000 2.419 952 C HA 0.158 4.619 4.460 0.001 0.000 0.281 952 C C 2.427 177.401 174.990 -0.027 0.000 1.336 952 C CA 0.670 59.666 59.018 -0.036 0.000 1.770 952 C CB -1.496 26.228 27.740 -0.026 0.000 1.929 952 C HN 0.574 nan 8.230 nan 0.000 0.509 953 K N 0.688 121.075 120.400 -0.022 0.000 2.097 953 K HA -0.169 4.152 4.320 0.001 0.000 0.206 953 K C 2.417 179.002 176.600 -0.025 0.000 1.049 953 K CA 1.883 58.161 56.287 -0.015 0.000 0.933 953 K CB -0.295 32.203 32.500 -0.003 0.000 0.717 953 K HN 0.660 nan 8.250 nan 0.000 0.442 954 Q N 0.407 120.184 119.800 -0.038 0.000 2.297 954 Q HA -0.027 4.314 4.340 0.001 0.000 0.204 954 Q C 1.824 177.784 176.000 -0.067 0.000 0.962 954 Q CA 0.704 56.476 55.803 -0.051 0.000 0.879 954 Q CB 0.083 28.786 28.738 -0.059 0.000 0.947 954 Q HN 0.320 nan 8.270 nan 0.000 0.462 955 L N -0.528 120.657 121.223 -0.062 0.000 2.492 955 L HA -0.040 4.301 4.340 0.001 0.000 0.223 955 L C 2.202 179.044 176.870 -0.048 0.000 1.132 955 L CA 0.626 55.424 54.840 -0.070 0.000 0.850 955 L CB -0.058 41.969 42.059 -0.054 0.000 0.966 955 L HN 0.142 nan 8.230 nan 0.000 0.454 956 T N -0.284 114.250 114.554 -0.033 0.000 3.043 956 T HA 0.047 4.398 4.350 0.001 0.000 0.263 956 T C 1.863 176.548 174.700 -0.025 0.000 1.094 956 T CA 0.564 62.652 62.100 -0.020 0.000 1.127 956 T CB 0.077 68.939 68.868 -0.010 0.000 0.905 956 T HN 0.177 nan 8.240 nan 0.000 0.490 957 L N 0.581 121.781 121.223 -0.039 0.000 2.027 957 L HA 0.031 4.372 4.340 0.001 0.000 0.206 957 L C 3.056 179.892 176.870 -0.057 0.000 1.074 957 L CA 1.335 56.149 54.840 -0.043 0.000 0.745 957 L CB -0.646 41.383 42.059 -0.050 0.000 0.898 957 L HN 0.221 nan 8.230 nan 0.000 0.433 958 A N -0.742 122.021 122.820 -0.095 0.000 1.972 958 A HA -0.142 4.179 4.320 0.001 0.000 0.219 958 A C 1.452 179.006 177.584 -0.050 0.000 1.169 958 A CA 0.898 52.852 52.037 -0.139 0.000 0.635 958 A CB -0.387 18.441 19.000 -0.286 0.000 0.810 958 A HN 0.438 nan 8.150 nan 0.000 0.446 979 D N 1.945 122.290 120.400 -0.092 0.000 2.329 979 D HA 0.379 5.020 4.640 0.001 0.000 0.246 979 D C -0.249 175.948 176.300 -0.171 0.000 1.111 979 D CA -0.212 53.716 54.000 -0.121 0.000 0.941 979 D CB 0.835 41.584 40.800 -0.086 0.000 1.169 979 D HN 0.252 nan 8.370 nan 0.000 0.441 980 N N 1.840 120.427 118.700 -0.189 0.000 2.479 980 N HA 0.372 5.113 4.740 0.001 0.000 0.261 980 N C -2.568 172.881 175.510 -0.101 0.000 0.979 980 N CA -1.205 51.742 53.050 -0.172 0.000 0.930 980 N CB 2.255 40.603 38.487 -0.231 0.000 1.172 980 N HN 0.195 nan 8.380 nan 0.000 0.499 981 P HA 0.329 nan 4.420 nan 0.000 0.330 981 P C -0.737 176.561 177.300 -0.003 0.000 1.274 981 P CA -0.499 62.585 63.100 -0.027 0.000 0.802 981 P CB 0.981 32.664 31.700 -0.028 0.000 1.384 982 S N -0.222 115.506 115.700 0.047 0.000 2.454 982 S HA 0.740 5.211 4.470 0.001 0.000 0.306 982 S C -0.039 174.576 174.600 0.024 0.000 1.100 982 S CA -0.132 58.095 58.200 0.045 0.000 1.087 982 S CB -0.414 62.885 63.200 0.165 0.000 1.019 982 S HN 0.769 nan 8.310 nan 0.000 0.480 994 A N 0.150 123.045 122.820 0.125 0.000 2.014 994 A HA 0.456 4.777 4.320 0.001 0.000 0.218 994 A C 1.686 179.257 177.584 -0.022 0.000 1.163 994 A CA 2.005 54.070 52.037 0.047 0.000 0.652 994 A CB -0.742 18.271 19.000 0.021 0.000 0.808 994 A HN 1.837 nan 8.150 nan 0.000 0.449 995 A N -0.246 122.497 122.820 -0.129 0.000 2.840 995 A HA 0.492 4.812 4.320 0.001 0.000 0.269 995 A C 0.065 177.334 177.584 -0.525 0.000 1.439 995 A CA -0.218 51.649 52.037 -0.284 0.000 1.083 995 A CB -0.641 18.175 19.000 -0.305 0.000 1.019 995 A HN 0.685 nan 8.150 nan 0.000 0.607 1000 V N 3.832 123.760 119.914 0.022 0.000 2.266 1000 V HA 0.460 4.581 4.120 0.001 0.000 0.271 1000 V C -0.577 175.527 176.094 0.016 0.000 1.032 1000 V CA -0.941 61.372 62.300 0.022 0.000 0.806 1000 V CB 0.868 32.697 31.823 0.010 0.000 1.052 1000 V HN 0.339 nan 8.190 nan 0.000 0.449 1001 D N 3.621 124.038 120.400 0.029 0.000 2.474 1001 D HA 0.223 4.864 4.640 0.001 0.000 0.232 1001 D C -0.110 176.198 176.300 0.014 0.000 1.177 1001 D CA 0.933 54.950 54.000 0.029 0.000 0.876 1001 D CB 0.962 41.795 40.800 0.056 0.000 1.208 1001 D HN 0.375 nan 8.370 nan 0.000 0.464 1002 I N 0.662 121.234 120.570 0.004 0.000 2.619 1002 I HA 0.351 4.522 4.170 0.001 0.000 0.292 1002 I C -0.225 175.897 176.117 0.009 0.000 1.100 1002 I CA -0.737 60.554 61.300 -0.014 0.000 1.043 1002 I CB 1.869 39.844 38.000 -0.042 0.000 1.239 1002 I HN 0.217 nan 8.210 nan 0.000 0.420 1003 K N 3.143 123.553 120.400 0.017 0.000 2.499 1003 K HA 0.415 4.736 4.320 0.001 0.000 0.277 1003 K C -1.007 175.599 176.600 0.010 0.000 1.025 1003 K CA -1.056 55.256 56.287 0.041 0.000 0.900 1003 K CB 1.295 33.871 32.500 0.128 0.000 1.494 1003 K HN 0.366 nan 8.250 nan 0.000 0.442 1004 N N 0.972 119.681 118.700 0.014 0.000 2.530 1004 N HA 0.002 4.743 4.740 0.001 0.000 0.273 1004 N C 1.238 176.738 175.510 -0.017 0.000 1.173 1004 N CA -0.003 53.031 53.050 -0.025 0.000 0.967 1004 N CB 1.206 39.672 38.487 -0.035 0.000 1.109 1004 N HN 0.559 nan 8.380 nan 0.000 0.453 1005 V N 3.526 123.384 119.914 -0.093 0.000 2.222 1005 V HA -0.321 3.800 4.120 0.001 0.000 0.252 1005 V C 2.329 178.426 176.094 0.005 0.000 1.060 1005 V CA 1.695 63.937 62.300 -0.097 0.000 1.027 1005 V CB -1.081 30.645 31.823 -0.163 0.000 0.644 1005 V HN 0.626 nan 8.190 nan 0.000 0.448 1006 L N -0.149 121.005 121.223 -0.114 0.000 2.093 1006 L HA -0.141 4.200 4.340 0.001 0.000 0.208 1006 L C 2.546 179.485 176.870 0.115 0.000 1.085 1006 L CA 1.980 56.820 54.840 -0.001 0.000 0.755 1006 L CB -0.829 41.155 42.059 -0.124 0.000 0.904 1006 L HN 0.357 nan 8.230 nan 0.000 0.435 1007 D N -0.024 120.415 120.400 0.065 0.000 2.092 1007 D HA -0.255 4.386 4.640 0.001 0.000 0.193 1007 D C 1.947 178.323 176.300 0.127 0.000 0.994 1007 D CA 1.334 55.382 54.000 0.080 0.000 0.828 1007 D CB -0.163 40.671 40.800 0.056 0.000 0.963 1007 D HN 0.195 nan 8.370 nan 0.000 0.450 1008 F N -0.352 119.607 119.950 0.016 0.000 2.161 1008 F HA -0.265 4.262 4.527 0.001 0.000 0.300 1008 F C 2.160 178.011 175.800 0.085 0.000 1.089 1008 F CA 1.345 59.357 58.000 0.020 0.000 1.282 1008 F CB -0.313 38.660 39.000 -0.045 0.000 1.010 1008 F HN 0.062 nan 8.300 nan 0.000 0.485 1009 Y N 1.079 121.523 120.300 0.241 0.000 2.200 1009 Y HA -0.140 4.410 4.550 0.000 0.000 0.290 1009 Y C 2.129 178.156 175.900 0.211 0.000 1.137 1009 Y CA 1.890 60.147 58.100 0.261 0.000 1.163 1009 Y CB -0.452 38.130 38.460 0.203 0.000 0.988 1009 Y HN -0.043 nan 8.280 nan 0.000 0.518 1010 K N 0.034 120.466 120.400 0.054 0.000 2.217 1010 K HA -0.136 4.185 4.320 0.001 0.000 0.202 1010 K C 2.047 178.581 176.600 -0.110 0.000 1.051 1010 K CA 1.216 57.460 56.287 -0.071 0.000 0.952 1010 K CB -0.142 32.384 32.500 0.043 0.000 0.736 1010 K HN 0.433 nan 8.250 nan 0.000 0.453 1011 Q N -0.891 118.854 119.800 -0.092 0.000 2.364 1011 Q HA -0.175 4.166 4.340 0.001 0.000 0.207 1011 Q C 1.329 177.258 176.000 -0.118 0.000 0.970 1011 Q CA 0.938 56.656 55.803 -0.142 0.000 0.888 1011 Q CB 0.034 28.628 28.738 -0.239 0.000 0.951 1011 Q HN 0.450 nan 8.270 nan 0.000 0.469 1012 W N 1.389 122.483 121.300 -0.344 0.000 2.525 1012 W HA 0.103 4.763 4.660 0.001 0.000 0.288 1012 W C 0.912 177.296 176.519 -0.223 0.000 1.200 1012 W CA 0.356 57.546 57.345 -0.258 0.000 1.349 1012 W CB 0.001 29.355 29.460 -0.176 0.000 1.102 1012 W HN -0.260 nan 8.180 nan 0.000 0.558 1013 K N 0.000 120.113 120.400 -0.478 0.000 2.780 1013 K HA 0.000 4.321 4.320 0.001 0.000 0.191 1013 K CA 0.000 56.006 56.287 -0.468 0.000 0.838 1013 K CB 0.000 32.259 32.500 -0.402 0.000 1.064 1013 K HN 0.000 nan 8.250 nan 0.000 0.543