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_A DATA FIRST_RESID 855 DATA SEQUENCE PYLVPDTQAL CHHLPVIRQL ATSGRFIVII PRTVIDGLDL LKXEHPGARD DATA SEQUENCE GIRYLEAEFK KGNRYIRCQX XXXXXXXXXX XXXXXXXXXX LYKILDSCKQ DATA SEQUENCE LTLAQXXXXX XXXXXXXXXX XLPLDNPSVL SGXXXXALQA AAHASVDIKN DATA SEQUENCE VLDFYKQW 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 0.000 177.306 177.300 0.010 0.000 1.155 855 P CA 0.000 63.074 63.100 -0.044 0.000 0.800 855 P CB 0.000 31.842 31.700 0.236 0.000 0.726 856 Y N 0.722 121.132 120.300 0.183 0.000 2.341 856 Y HA 0.577 5.129 4.550 0.003 0.000 0.337 856 Y C 0.595 176.483 175.900 -0.020 0.000 1.014 856 Y CA -0.936 57.222 58.100 0.096 0.000 1.111 856 Y CB 2.029 40.518 38.460 0.047 0.000 1.194 856 Y HN 0.102 nan 8.280 nan 0.000 0.462 857 L N 4.636 125.891 121.223 0.053 0.000 2.329 857 L HA 0.668 5.010 4.340 0.003 0.000 0.279 857 L C -0.699 176.098 176.870 -0.121 0.000 1.014 857 L CA -1.295 53.415 54.840 -0.216 0.000 0.814 857 L CB 1.797 43.548 42.059 -0.513 0.000 1.257 857 L HN 0.437 nan 8.230 nan 0.000 0.424 858 V N 1.232 121.053 119.914 -0.156 0.000 2.357 858 V HA 0.505 4.627 4.120 0.003 0.000 0.281 858 V C -2.615 173.402 176.094 -0.128 0.000 1.015 858 V CA -2.281 59.951 62.300 -0.113 0.000 0.827 858 V CB 1.073 32.842 31.823 -0.090 0.000 1.018 858 V HN 0.486 nan 8.190 nan 0.000 0.432 859 P HA 0.106 nan 4.420 nan 0.000 0.264 859 P C -0.199 177.057 177.300 -0.074 0.000 1.183 859 P CA 0.459 63.499 63.100 -0.100 0.000 0.763 859 P CB 0.455 32.111 31.700 -0.072 0.000 0.807 860 D N 1.561 121.921 120.400 -0.066 0.000 2.360 860 D HA 0.037 4.679 4.640 0.003 0.000 0.242 860 D C 1.086 177.356 176.300 -0.049 0.000 1.184 860 D CA 0.181 54.153 54.000 -0.047 0.000 0.930 860 D CB 0.837 41.619 40.800 -0.030 0.000 1.161 860 D HN 0.187 nan 8.370 nan 0.000 0.447 861 T N 1.199 115.720 114.554 -0.054 0.000 2.746 861 T HA -0.169 4.183 4.350 0.003 0.000 0.267 861 T C 1.792 176.428 174.700 -0.107 0.000 1.039 861 T CA 1.229 63.281 62.100 -0.081 0.000 1.142 861 T CB -0.081 68.732 68.868 -0.093 0.000 0.866 861 T HN 0.434 nan 8.240 nan 0.000 0.444 862 Q N 0.065 119.827 119.800 -0.064 0.000 2.124 862 Q HA -0.085 4.257 4.340 0.003 0.000 0.202 862 Q C 2.629 178.658 176.000 0.048 0.000 0.977 862 Q CA 1.377 57.167 55.803 -0.022 0.000 0.850 862 Q CB -0.247 28.558 28.738 0.112 0.000 0.901 862 Q HN 0.559 nan 8.270 nan 0.000 0.429 863 A N 0.507 123.363 122.820 0.059 0.000 1.902 863 A HA -0.171 4.151 4.320 0.003 0.000 0.217 863 A C 1.995 179.605 177.584 0.044 0.000 1.181 863 A CA 1.109 53.209 52.037 0.104 0.000 0.623 863 A CB -0.615 18.381 19.000 -0.006 0.000 0.818 863 A HN 0.328 nan 8.150 nan 0.000 0.443 864 L N -1.122 120.075 121.223 -0.043 0.000 2.056 864 L HA -0.200 4.142 4.340 0.003 0.000 0.207 864 L C 2.631 179.425 176.870 -0.126 0.000 1.078 864 L CA 1.068 55.863 54.840 -0.076 0.000 0.749 864 L CB -0.514 41.509 42.059 -0.060 0.000 0.901 864 L HN 0.472 nan 8.230 nan 0.000 0.433 865 C N -1.233 117.937 119.300 -0.217 0.000 2.435 865 C HA -0.133 4.329 4.460 0.003 0.000 0.279 865 C C 2.314 177.071 174.990 -0.389 0.000 1.321 865 C CA 0.808 59.610 59.018 -0.361 0.000 1.752 865 C CB -1.038 26.351 27.740 -0.585 0.000 1.959 865 C HN 0.548 nan 8.230 nan 0.000 0.500 866 H N -3.374 115.597 119.070 -0.164 0.000 3.046 866 H HA 0.129 4.686 4.556 0.001 0.000 0.262 866 H C 0.172 175.088 175.328 -0.686 0.000 1.044 866 H CA 0.373 56.182 56.048 -0.398 0.000 1.209 866 H CB 0.312 29.788 29.762 -0.476 0.000 1.507 866 H HN 0.563 nan 8.280 nan 0.000 0.507 867 H N -0.267 118.806 119.070 0.005 0.000 2.924 867 H HA 0.062 4.619 4.556 0.002 0.000 0.229 867 H C 0.727 175.968 175.328 -0.144 0.000 1.345 867 H CA -0.184 55.827 56.048 -0.061 0.000 1.044 867 H CB 0.695 30.426 29.762 -0.051 0.000 2.221 867 H HN 0.068 nan 8.280 nan 0.000 0.574 868 L N 1.869 123.026 121.223 -0.110 0.000 2.079 868 L HA 0.012 4.354 4.340 0.003 0.000 0.210 868 L C -0.965 175.727 176.870 -0.296 0.000 1.081 868 L CA 1.770 56.469 54.840 -0.236 0.000 0.752 868 L CB -0.478 41.434 42.059 -0.245 0.000 0.896 868 L HN 0.205 nan 8.230 nan 0.000 0.433 869 P HA -0.066 nan 4.420 nan 0.000 0.223 869 P C 2.012 179.172 177.300 -0.234 0.000 1.151 869 P CA 0.835 63.820 63.100 -0.192 0.000 0.787 869 P CB 0.075 31.701 31.700 -0.123 0.000 0.788 870 V N -0.485 119.267 119.914 -0.270 0.000 2.307 870 V HA -0.217 3.905 4.120 0.003 0.000 0.245 870 V C 2.217 178.162 176.094 -0.247 0.000 1.045 870 V CA 1.645 63.706 62.300 -0.399 0.000 1.024 870 V CB -0.994 30.627 31.823 -0.337 0.000 0.651 870 V HN 0.004 nan 8.190 nan 0.000 0.449 871 I N -0.204 120.242 120.570 -0.208 0.000 2.226 871 I HA -0.217 3.955 4.170 0.003 0.000 0.245 871 I C 2.610 178.648 176.117 -0.132 0.000 1.100 871 I CA 1.644 62.842 61.300 -0.170 0.000 1.374 871 I CB -0.546 37.357 38.000 -0.161 0.000 1.057 871 I HN 0.178 nan 8.210 nan 0.000 0.413 872 R N 0.372 120.722 120.500 -0.250 0.000 2.094 872 R HA -0.304 4.038 4.340 0.003 0.000 0.239 872 R C 2.382 178.711 176.300 0.050 0.000 1.137 872 R CA 2.058 58.103 56.100 -0.092 0.000 0.943 872 R CB -0.291 29.914 30.300 -0.159 0.000 0.850 872 R HN 0.258 nan 8.270 nan 0.000 0.433 873 Q N 0.471 120.273 119.800 0.004 0.000 2.077 873 Q HA -0.147 4.195 4.340 0.003 0.000 0.206 873 Q C 2.113 178.158 176.000 0.076 0.000 0.989 873 Q CA 2.027 57.890 55.803 0.099 0.000 0.853 873 Q CB -0.231 28.598 28.738 0.151 0.000 0.907 873 Q HN 0.461 nan 8.270 nan 0.000 0.418 874 L N -0.816 120.382 121.223 -0.041 0.000 2.072 874 L HA -0.053 4.289 4.340 0.003 0.000 0.205 874 L C 2.308 179.210 176.870 0.054 0.000 1.079 874 L CA 1.004 55.770 54.840 -0.123 0.000 0.752 874 L CB -0.617 41.303 42.059 -0.232 0.000 0.906 874 L HN 0.232 nan 8.230 nan 0.000 0.436 875 A N -1.108 121.764 122.820 0.087 0.000 2.067 875 A HA -0.128 4.194 4.320 0.003 0.000 0.219 875 A C 2.270 179.958 177.584 0.173 0.000 1.158 875 A CA 1.947 54.082 52.037 0.164 0.000 0.661 875 A CB -0.564 18.575 19.000 0.232 0.000 0.801 875 A HN 0.353 nan 8.150 nan 0.000 0.452 876 T N -0.653 113.994 114.554 0.156 0.000 3.037 876 T HA -0.003 4.349 4.350 0.003 0.000 0.251 876 T C 2.195 176.963 174.700 0.114 0.000 1.079 876 T CA 0.972 63.160 62.100 0.147 0.000 1.067 876 T CB -0.108 68.855 68.868 0.159 0.000 0.948 876 T HN 0.750 nan 8.240 nan 0.000 0.496 877 S N 1.267 117.042 115.700 0.127 0.000 2.383 877 S HA 0.007 4.479 4.470 0.003 0.000 0.229 877 S C 2.149 176.752 174.600 0.005 0.000 1.030 877 S CA 1.621 59.928 58.200 0.178 0.000 1.002 877 S CB -0.861 62.515 63.200 0.294 0.000 0.829 877 S HN 0.718 nan 8.310 nan 0.000 0.467 878 G N 1.321 110.009 108.800 -0.187 0.000 2.168 878 G HA2 -0.270 3.692 3.960 0.003 0.000 0.263 878 G HA3 -0.270 3.692 3.960 0.003 0.000 0.263 878 G C 0.878 175.473 174.900 -0.508 0.000 0.977 878 G CA 0.475 45.202 45.100 -0.622 0.000 0.659 878 G HN 0.563 nan 8.290 nan 0.000 0.533 879 R N -1.094 119.209 120.500 -0.328 0.000 2.312 879 R HA 0.381 4.723 4.340 0.003 0.000 0.205 879 R C 0.279 176.083 176.300 -0.826 0.000 0.904 879 R CA 0.432 56.232 56.100 -0.501 0.000 1.052 879 R CB 0.296 30.333 30.300 -0.439 0.000 1.014 879 R HN 0.440 nan 8.270 nan 0.000 0.503 880 F N -0.120 119.787 119.950 -0.072 0.000 2.603 880 F HA 0.502 5.032 4.527 0.005 0.000 0.317 880 F C 0.109 175.936 175.800 0.045 0.000 1.066 880 F CA -1.152 56.835 58.000 -0.022 0.000 0.941 880 F CB 1.642 40.622 39.000 -0.032 0.000 1.291 880 F HN -0.336 nan 8.300 nan 0.000 0.472 881 I N 2.473 123.237 120.570 0.324 0.000 2.321 881 I HA 0.306 4.478 4.170 0.003 0.000 0.291 881 I C -0.857 175.458 176.117 0.329 0.000 0.998 881 I CA -0.791 60.726 61.300 0.361 0.000 1.227 881 I CB 1.478 39.717 38.000 0.399 0.000 1.368 881 I HN 0.206 nan 8.210 nan 0.000 0.466 882 V N 7.824 127.882 119.914 0.240 0.000 2.320 882 V HA 0.225 4.347 4.120 0.003 0.000 0.265 882 V C 0.314 176.470 176.094 0.102 0.000 1.048 882 V CA -0.490 61.893 62.300 0.138 0.000 0.865 882 V CB 0.693 32.579 31.823 0.106 0.000 1.043 882 V HN 0.379 nan 8.190 nan 0.000 0.474 883 I N 6.351 126.957 120.570 0.060 0.000 2.363 883 I HA 0.263 4.435 4.170 0.003 0.000 0.292 883 I C 0.146 176.242 176.117 -0.034 0.000 1.075 883 I CA -0.327 60.960 61.300 -0.022 0.000 1.333 883 I CB 0.908 38.828 38.000 -0.134 0.000 1.415 883 I HN 0.314 nan 8.210 nan 0.000 0.502 884 I N 9.152 129.707 120.570 -0.025 0.000 2.297 884 I HA 0.288 4.460 4.170 0.003 0.000 0.291 884 I C -2.145 173.945 176.117 -0.046 0.000 1.033 884 I CA -2.475 58.808 61.300 -0.029 0.000 1.253 884 I CB 0.680 38.674 38.000 -0.011 0.000 1.396 884 I HN 0.139 nan 8.210 nan 0.000 0.476 885 P HA 0.193 nan 4.420 nan 0.000 0.271 885 P C 0.871 178.140 177.300 -0.052 0.000 1.218 885 P CA -0.378 62.686 63.100 -0.060 0.000 0.780 885 P CB 0.869 32.532 31.700 -0.062 0.000 0.901 886 R N 1.813 122.282 120.500 -0.052 0.000 2.133 886 R HA -0.195 4.147 4.340 0.003 0.000 0.247 886 R C 1.970 178.245 176.300 -0.042 0.000 1.151 886 R CA 2.384 58.455 56.100 -0.047 0.000 0.971 886 R CB -1.056 29.215 30.300 -0.047 0.000 0.866 886 R HN 0.440 nan 8.270 nan 0.000 0.447 887 T N -1.113 113.416 114.554 -0.042 0.000 2.951 887 T HA -0.005 4.347 4.350 0.003 0.000 0.268 887 T C 1.471 176.150 174.700 -0.035 0.000 1.073 887 T CA 1.181 63.260 62.100 -0.035 0.000 1.134 887 T CB 0.037 68.884 68.868 -0.034 0.000 0.884 887 T HN 0.121 nan 8.240 nan 0.000 0.479 888 V N 1.559 121.449 119.914 -0.040 0.000 2.273 888 V HA -0.012 4.110 4.120 0.003 0.000 0.242 888 V C 2.566 178.636 176.094 -0.040 0.000 1.035 888 V CA 0.927 63.202 62.300 -0.042 0.000 1.013 888 V CB -0.473 31.324 31.823 -0.044 0.000 0.652 888 V HN 0.416 nan 8.190 nan 0.000 0.452 889 I N 0.846 121.393 120.570 -0.038 0.000 2.145 889 I HA -0.285 3.887 4.170 0.003 0.000 0.244 889 I C 2.291 178.388 176.117 -0.034 0.000 1.075 889 I CA 2.153 63.432 61.300 -0.036 0.000 1.332 889 I CB -0.908 37.068 38.000 -0.041 0.000 1.033 889 I HN 0.398 nan 8.210 nan 0.000 0.410 890 D N 0.412 120.792 120.400 -0.034 0.000 2.178 890 D HA -0.091 4.551 4.640 0.003 0.000 0.202 890 D C 2.170 178.454 176.300 -0.026 0.000 0.974 890 D CA 1.283 55.266 54.000 -0.029 0.000 0.841 890 D CB -0.506 40.277 40.800 -0.027 0.000 0.953 890 D HN 0.383 nan 8.370 nan 0.000 0.478 891 G N 0.707 109.489 108.800 -0.031 0.000 2.442 891 G HA2 -0.198 3.764 3.960 0.003 0.000 0.219 891 G HA3 -0.198 3.764 3.960 0.003 0.000 0.219 891 G C 1.707 176.581 174.900 -0.042 0.000 1.141 891 G CA 0.379 45.457 45.100 -0.037 0.000 0.763 891 G HN 0.263 nan 8.290 nan 0.000 0.554 892 L N 0.276 121.474 121.223 -0.041 0.000 2.072 892 L HA 0.014 4.356 4.340 0.003 0.000 0.205 892 L C 2.485 179.344 176.870 -0.018 0.000 1.079 892 L CA 0.868 55.686 54.840 -0.038 0.000 0.752 892 L CB -0.398 41.640 42.059 -0.034 0.000 0.906 892 L HN 0.065 nan 8.230 nan 0.000 0.436 893 D N 0.608 120.998 120.400 -0.017 0.000 2.116 893 D HA -0.207 4.435 4.640 0.003 0.000 0.193 893 D C 2.386 178.686 176.300 -0.001 0.000 0.998 893 D CA 1.336 55.330 54.000 -0.010 0.000 0.836 893 D CB -0.184 40.607 40.800 -0.016 0.000 0.951 893 D HN 0.282 nan 8.370 nan 0.000 0.449 894 L N 0.247 121.469 121.223 -0.002 0.000 2.012 894 L HA -0.185 4.157 4.340 0.003 0.000 0.210 894 L C 2.559 179.449 176.870 0.034 0.000 1.073 894 L CA 0.903 55.749 54.840 0.010 0.000 0.748 894 L CB -0.285 41.777 42.059 0.005 0.000 0.891 894 L HN 0.045 nan 8.230 nan 0.000 0.431 895 L N -0.966 120.277 121.223 0.033 0.000 2.341 895 L HA -0.061 4.281 4.340 0.003 0.000 0.214 895 L C 1.551 178.493 176.870 0.120 0.000 1.115 895 L CA 0.256 55.159 54.840 0.105 0.000 0.820 895 L CB -0.245 41.810 42.059 -0.007 0.000 0.944 895 L HN 0.159 nan 8.230 nan 0.000 0.452 899 H N 1.938 120.999 119.070 -0.015 0.000 2.539 899 H HA 0.364 4.922 4.556 0.004 0.000 0.332 899 H C -2.016 173.297 175.328 -0.026 0.000 1.031 899 H CA -1.650 54.386 56.048 -0.021 0.000 1.206 899 H CB 1.640 31.381 29.762 -0.036 0.000 1.446 899 H HN 0.042 nan 8.280 nan 0.000 0.496 900 P HA -0.034 nan 4.420 nan 0.000 0.229 900 P C 1.712 179.024 177.300 0.021 0.000 1.160 900 P CA 0.787 63.906 63.100 0.032 0.000 0.777 900 P CB 0.396 32.105 31.700 0.016 0.000 0.814 901 G N 0.889 109.699 108.800 0.017 0.000 2.446 901 G HA2 -0.271 3.691 3.960 0.003 0.000 0.217 901 G HA3 -0.271 3.691 3.960 0.003 0.000 0.217 901 G C 1.670 176.538 174.900 -0.054 0.000 1.168 901 G CA 0.976 46.046 45.100 -0.049 0.000 0.771 901 G HN 0.313 nan 8.290 nan 0.000 0.551 902 A N 0.803 123.604 122.820 -0.031 0.000 1.883 902 A HA -0.089 4.233 4.320 0.003 0.000 0.217 902 A C 2.331 179.916 177.584 0.000 0.000 1.186 902 A CA 2.044 54.065 52.037 -0.027 0.000 0.624 902 A CB -0.553 18.446 19.000 -0.002 0.000 0.822 902 A HN 0.383 nan 8.150 nan 0.000 0.444 903 R N -0.576 119.934 120.500 0.017 0.000 2.105 903 R HA -0.185 4.157 4.340 0.003 0.000 0.239 903 R C 1.119 177.435 176.300 0.027 0.000 1.135 903 R CA 2.018 58.130 56.100 0.020 0.000 0.967 903 R CB -0.265 30.047 30.300 0.020 0.000 0.861 903 R HN 0.477 nan 8.270 nan 0.000 0.442 904 D N -0.943 119.471 120.400 0.024 0.000 2.213 904 D HA 0.012 4.654 4.640 0.003 0.000 0.205 904 D C 1.723 178.066 176.300 0.071 0.000 0.961 904 D CA 1.175 55.201 54.000 0.043 0.000 0.853 904 D CB -0.481 40.332 40.800 0.022 0.000 0.967 904 D HN 0.434 nan 8.370 nan 0.000 0.496 905 G N 1.252 110.071 108.800 0.032 0.000 2.513 905 G HA2 -0.274 3.687 3.960 0.003 0.000 0.219 905 G HA3 -0.274 3.687 3.960 0.003 0.000 0.219 905 G C 1.740 176.710 174.900 0.117 0.000 1.160 905 G CA 0.589 45.722 45.100 0.055 0.000 0.767 905 G HN 0.259 nan 8.290 nan 0.000 0.571 906 I N -0.022 120.586 120.570 0.063 0.000 2.163 906 I HA -0.107 4.065 4.170 0.003 0.000 0.240 906 I C 3.099 179.251 176.117 0.058 0.000 1.081 906 I CA 0.980 62.309 61.300 0.047 0.000 1.353 906 I CB -0.174 37.835 38.000 0.015 0.000 1.054 906 I HN 0.074 nan 8.210 nan 0.000 0.407 907 R N -0.304 120.235 120.500 0.065 0.000 2.103 907 R HA -0.268 4.074 4.340 0.003 0.000 0.242 907 R C 2.397 178.746 176.300 0.081 0.000 1.142 907 R CA 2.189 58.326 56.100 0.061 0.000 0.960 907 R CB -0.810 29.526 30.300 0.060 0.000 0.858 907 R HN 0.406 nan 8.270 nan 0.000 0.439 908 Y N 1.695 122.004 120.300 0.015 0.000 2.097 908 Y HA -0.233 4.319 4.550 0.003 0.000 0.282 908 Y C 1.942 177.864 175.900 0.038 0.000 1.152 908 Y CA 1.560 59.673 58.100 0.023 0.000 1.136 908 Y CB -0.512 37.955 38.460 0.012 0.000 0.975 908 Y HN -0.053 nan 8.280 nan 0.000 0.498 909 L N 0.237 121.353 121.223 -0.179 0.000 2.081 909 L HA -0.252 4.090 4.340 0.003 0.000 0.212 909 L C 2.405 179.172 176.870 -0.171 0.000 1.080 909 L CA 2.025 56.711 54.840 -0.257 0.000 0.754 909 L CB -0.555 41.501 42.059 -0.005 0.000 0.893 909 L HN 0.342 nan 8.230 nan 0.000 0.433 910 E N -0.280 119.877 120.200 -0.073 0.000 2.107 910 E HA -0.154 4.198 4.350 0.003 0.000 0.191 910 E C 2.308 178.934 176.600 0.044 0.000 0.982 910 E CA 0.934 57.346 56.400 0.019 0.000 0.809 910 E CB -0.135 29.576 29.700 0.018 0.000 0.756 910 E HN 0.492 nan 8.360 nan 0.000 0.459 911 A N 1.676 124.465 122.820 -0.051 0.000 1.877 911 A HA -0.225 4.097 4.320 0.003 0.000 0.216 911 A C 1.998 179.521 177.584 -0.103 0.000 1.186 911 A CA 1.302 53.306 52.037 -0.055 0.000 0.620 911 A CB -0.322 18.654 19.000 -0.041 0.000 0.822 911 A HN 0.078 nan 8.150 nan 0.000 0.443 912 E N -0.889 119.163 120.200 -0.247 0.000 2.085 912 E HA -0.200 4.152 4.350 0.003 0.000 0.194 912 E C 1.771 178.334 176.600 -0.062 0.000 0.994 912 E CA 1.294 57.578 56.400 -0.194 0.000 0.801 912 E CB -0.512 28.989 29.700 -0.332 0.000 0.743 912 E HN 0.712 nan 8.360 nan 0.000 0.453 913 F N 2.272 122.136 119.950 -0.142 0.000 2.126 913 F HA -0.187 4.342 4.527 0.004 0.000 0.299 913 F C 2.093 177.855 175.800 -0.063 0.000 1.096 913 F CA 1.582 59.531 58.000 -0.086 0.000 1.255 913 F CB -0.049 38.905 39.000 -0.077 0.000 0.997 913 F HN -0.153 nan 8.300 nan 0.000 0.479 914 K N 0.155 120.446 120.400 -0.181 0.000 2.097 914 K HA -0.143 4.179 4.320 0.003 0.000 0.206 914 K C 1.873 178.324 176.600 -0.248 0.000 1.049 914 K CA 1.546 57.677 56.287 -0.260 0.000 0.933 914 K CB -0.146 32.324 32.500 -0.050 0.000 0.717 914 K HN 0.290 nan 8.250 nan 0.000 0.442 915 K N -0.688 119.613 120.400 -0.164 0.000 2.459 915 K HA 0.024 4.346 4.320 0.003 0.000 0.193 915 K C 0.618 177.144 176.600 -0.123 0.000 1.030 915 K CA 0.578 56.799 56.287 -0.109 0.000 1.026 915 K CB 0.632 33.100 32.500 -0.054 0.000 0.809 915 K HN 0.335 nan 8.250 nan 0.000 0.504 916 G N 2.080 110.766 108.800 -0.191 0.000 2.140 916 G HA2 -0.203 3.759 3.960 0.003 0.000 0.211 916 G HA3 -0.203 3.759 3.960 0.003 0.000 0.211 916 G C -0.519 174.325 174.900 -0.093 0.000 1.013 916 G CA -0.557 44.439 45.100 -0.174 0.000 0.705 916 G HN 0.255 nan 8.290 nan 0.000 0.508 917 N N 0.359 119.025 118.700 -0.056 0.000 2.442 917 N HA 0.253 4.995 4.740 0.003 0.000 0.265 917 N C 1.436 176.935 175.510 -0.018 0.000 1.138 917 N CA -0.215 52.846 53.050 0.017 0.000 0.956 917 N CB 0.407 38.932 38.487 0.063 0.000 1.067 917 N HN 0.368 nan 8.380 nan 0.000 0.474 918 R N 3.043 123.462 120.500 -0.135 0.000 2.362 918 R HA 0.041 4.383 4.340 0.003 0.000 0.227 918 R C 0.116 176.241 176.300 -0.292 0.000 0.905 918 R CA 0.207 56.155 56.100 -0.254 0.000 1.067 918 R CB 0.314 30.369 30.300 -0.409 0.000 1.078 918 R HN 0.606 nan 8.270 nan 0.000 0.516 919 Y N 0.580 120.922 120.300 0.070 0.000 2.625 919 Y HA 0.380 4.932 4.550 0.003 0.000 0.285 919 Y C 0.490 176.452 175.900 0.103 0.000 1.168 919 Y CA -0.170 57.984 58.100 0.091 0.000 1.250 919 Y CB 0.679 39.194 38.460 0.091 0.000 1.130 919 Y HN -0.064 nan 8.280 nan 0.000 0.526 920 I N 0.600 121.271 120.570 0.169 0.000 2.656 920 I HA 0.523 4.695 4.170 0.003 0.000 0.292 920 I C -1.443 174.729 176.117 0.091 0.000 1.144 920 I CA -0.771 60.612 61.300 0.139 0.000 1.038 920 I CB 1.615 39.694 38.000 0.131 0.000 1.244 920 I HN 0.017 nan 8.210 nan 0.000 0.420 921 R N 5.343 125.884 120.500 0.068 0.000 2.774 921 R HA 0.656 4.998 4.340 0.003 0.000 0.272 921 R C -1.428 174.872 176.300 -0.000 0.000 1.000 921 R CA -0.697 55.421 56.100 0.029 0.000 0.906 921 R CB 2.002 32.317 30.300 0.025 0.000 1.227 921 R HN 0.562 nan 8.270 nan 0.000 0.468 922 C N 0.482 119.765 119.300 -0.028 0.000 2.401 922 C HA 0.532 4.994 4.460 0.003 0.000 0.356 922 C C 0.174 175.134 174.990 -0.050 0.000 1.192 922 C CA -0.625 58.367 59.018 -0.043 0.000 2.028 922 C CB 1.419 29.125 27.740 -0.056 0.000 2.344 922 C HN 0.773 nan 8.230 nan 0.000 0.525 946 Y N 1.679 121.970 120.300 -0.014 0.000 2.049 946 Y HA -0.287 4.268 4.550 0.008 0.000 0.277 946 Y C 2.553 178.433 175.900 -0.034 0.000 1.143 946 Y CA 1.846 59.932 58.100 -0.023 0.000 1.115 946 Y CB -0.128 38.321 38.460 -0.020 0.000 0.975 946 Y HN 0.196 nan 8.280 nan 0.000 0.487 947 K N 0.555 121.044 120.400 0.147 0.000 2.034 947 K HA -0.262 4.060 4.320 0.003 0.000 0.214 947 K C 1.909 178.520 176.600 0.018 0.000 1.051 947 K CA 2.448 58.767 56.287 0.052 0.000 0.931 947 K CB -0.765 31.751 32.500 0.027 0.000 0.715 947 K HN 0.497 nan 8.250 nan 0.000 0.446 948 I N -0.794 119.792 120.570 0.027 0.000 2.113 948 I HA -0.336 3.836 4.170 0.003 0.000 0.242 948 I C 2.005 178.107 176.117 -0.026 0.000 1.057 948 I CA 1.846 63.149 61.300 0.006 0.000 1.314 948 I CB -0.725 37.291 38.000 0.026 0.000 1.022 948 I HN 0.073 nan 8.210 nan 0.000 0.408 949 L N 0.493 121.697 121.223 -0.030 0.000 2.341 949 L HA -0.040 4.302 4.340 0.003 0.000 0.214 949 L C 2.098 178.898 176.870 -0.117 0.000 1.115 949 L CA 0.566 55.338 54.840 -0.114 0.000 0.820 949 L CB -0.675 41.313 42.059 -0.118 0.000 0.944 949 L HN 0.248 nan 8.230 nan 0.000 0.452 950 D N -0.278 120.078 120.400 -0.073 0.000 2.144 950 D HA -0.115 4.527 4.640 0.003 0.000 0.200 950 D C 2.347 178.603 176.300 -0.074 0.000 0.978 950 D CA 1.070 55.025 54.000 -0.076 0.000 0.833 950 D CB 0.046 40.816 40.800 -0.051 0.000 0.961 950 D HN 0.115 nan 8.370 nan 0.000 0.470 951 S N 0.258 115.918 115.700 -0.065 0.000 2.359 951 S HA -0.190 4.282 4.470 0.003 0.000 0.224 951 S C 2.291 176.843 174.600 -0.080 0.000 1.035 951 S CA 0.739 58.898 58.200 -0.069 0.000 1.018 951 S CB -0.665 62.499 63.200 -0.060 0.000 0.876 951 S HN 0.368 nan 8.310 nan 0.000 0.448 952 C N 1.761 121.004 119.300 -0.095 0.000 2.363 952 C HA -0.195 4.267 4.460 0.003 0.000 0.274 952 C C 2.639 177.568 174.990 -0.101 0.000 1.183 952 C CA 1.288 60.238 59.018 -0.113 0.000 1.771 952 C CB -1.120 26.496 27.740 -0.207 0.000 2.059 952 C HN 0.590 nan 8.230 nan 0.000 0.455 953 K N -0.396 119.940 120.400 -0.107 0.000 2.097 953 K HA -0.179 4.143 4.320 0.003 0.000 0.206 953 K C 2.092 178.648 176.600 -0.074 0.000 1.049 953 K CA 1.470 57.704 56.287 -0.087 0.000 0.933 953 K CB -0.235 32.212 32.500 -0.089 0.000 0.717 953 K HN 0.637 nan 8.250 nan 0.000 0.442 954 Q N 0.161 119.914 119.800 -0.078 0.000 2.378 954 Q HA 0.010 4.352 4.340 0.003 0.000 0.205 954 Q C 1.834 177.779 176.000 -0.091 0.000 0.954 954 Q CA 0.617 56.371 55.803 -0.081 0.000 0.901 954 Q CB 0.208 28.897 28.738 -0.082 0.000 0.981 954 Q HN 0.310 nan 8.270 nan 0.000 0.483 955 L N -0.758 120.417 121.223 -0.081 0.000 2.307 955 L HA -0.034 4.308 4.340 0.003 0.000 0.211 955 L C 2.364 179.204 176.870 -0.050 0.000 1.099 955 L CA 0.832 55.627 54.840 -0.074 0.000 0.816 955 L CB -0.042 41.985 42.059 -0.052 0.000 0.952 955 L HN 0.146 nan 8.230 nan 0.000 0.455 956 T N -0.245 114.283 114.554 -0.043 0.000 3.055 956 T HA -0.008 4.344 4.350 0.003 0.000 0.265 956 T C 1.873 176.557 174.700 -0.025 0.000 1.111 956 T CA 0.590 62.676 62.100 -0.022 0.000 1.118 956 T CB -0.004 68.852 68.868 -0.020 0.000 0.909 956 T HN 0.152 nan 8.240 nan 0.000 0.501 957 L N 0.558 121.753 121.223 -0.046 0.000 2.046 957 L HA 0.012 4.354 4.340 0.003 0.000 0.208 957 L C 2.886 179.725 176.870 -0.052 0.000 1.077 957 L CA 1.474 56.284 54.840 -0.049 0.000 0.747 957 L CB -0.513 41.506 42.059 -0.067 0.000 0.896 957 L HN 0.259 nan 8.230 nan 0.000 0.432 958 A N -1.336 121.433 122.820 -0.084 0.000 2.251 958 A HA 0.040 4.362 4.320 0.003 0.000 0.209 958 A C 1.132 178.742 177.584 0.044 0.000 1.187 958 A CA 0.115 52.098 52.037 -0.089 0.000 0.823 958 A CB -0.134 18.664 19.000 -0.337 0.000 0.846 958 A HN 0.383 nan 8.150 nan 0.000 0.486 977 P HA 0.661 nan 4.420 nan 0.000 0.283 977 P C -1.451 175.912 177.300 0.104 0.000 1.278 977 P CA -0.649 62.575 63.100 0.208 0.000 0.834 977 P CB 2.670 34.483 31.700 0.190 0.000 1.150 978 L N 0.819 122.067 121.223 0.042 0.000 2.641 978 L HA 0.444 4.786 4.340 0.003 0.000 0.261 978 L C -1.751 175.035 176.870 -0.139 0.000 0.926 978 L CA -0.451 54.365 54.840 -0.040 0.000 0.917 978 L CB 1.490 43.518 42.059 -0.052 0.000 1.361 978 L HN 0.294 nan 8.230 nan 0.000 0.417 979 D N 2.798 123.127 120.400 -0.118 0.000 2.193 979 D HA 0.405 5.046 4.640 0.003 0.000 0.244 979 D C -0.978 175.215 176.300 -0.178 0.000 1.064 979 D CA -0.119 53.802 54.000 -0.130 0.000 0.845 979 D CB 1.280 42.039 40.800 -0.069 0.000 1.148 979 D HN 0.513 nan 8.370 nan 0.000 0.464 980 N N 4.673 123.251 118.700 -0.203 0.000 2.558 980 N HA 0.375 5.117 4.740 0.003 0.000 0.242 980 N C -2.402 173.040 175.510 -0.113 0.000 0.979 980 N CA -1.174 51.757 53.050 -0.198 0.000 0.931 980 N CB 2.095 40.416 38.487 -0.276 0.000 1.122 980 N HN 0.238 nan 8.380 nan 0.000 0.508 981 P HA 0.489 nan 4.420 nan 0.000 0.330 981 P C -0.487 176.800 177.300 -0.021 0.000 1.274 981 P CA -0.417 62.663 63.100 -0.032 0.000 0.802 981 P CB 1.469 33.159 31.700 -0.017 0.000 1.384 982 S N -1.851 113.865 115.700 0.028 0.000 2.753 982 S HA 0.472 4.943 4.470 0.003 0.000 0.302 982 S C -0.539 174.078 174.600 0.028 0.000 1.104 982 S CA -0.601 57.623 58.200 0.041 0.000 0.968 982 S CB 0.039 63.309 63.200 0.117 0.000 1.278 982 S HN 0.342 nan 8.310 nan 0.000 0.549 983 V N 1.234 121.166 119.914 0.029 0.000 6.016 983 V HA -0.167 3.955 4.120 0.003 0.000 0.265 983 V C 0.943 177.044 176.094 0.012 0.000 0.621 983 V CA 0.492 62.802 62.300 0.017 0.000 0.592 983 V CB -2.278 29.554 31.823 0.016 0.000 0.298 983 V HN 0.751 nan 8.190 nan 0.000 0.615 984 L N 0.671 121.899 121.223 0.009 0.000 1.948 984 L HA -0.017 4.325 4.340 0.003 0.000 0.212 984 L C 1.219 178.098 176.870 0.014 0.000 1.074 984 L CA 2.367 57.212 54.840 0.009 0.000 0.753 984 L CB 0.320 42.385 42.059 0.009 0.000 0.888 984 L HN 0.675 nan 8.230 nan 0.000 0.432 985 S N -1.119 114.590 115.700 0.014 0.000 2.557 985 S HA 0.760 5.231 4.470 0.003 0.000 0.291 985 S C -0.378 174.229 174.600 0.012 0.000 1.116 985 S CA -0.145 58.063 58.200 0.014 0.000 0.992 985 S CB 1.770 64.979 63.200 0.015 0.000 1.028 985 S HN 0.669 nan 8.310 nan 0.000 0.484 992 L N 0.558 121.802 121.223 0.036 0.000 2.131 992 L HA -0.193 4.149 4.340 0.003 0.000 0.210 992 L C 2.595 179.482 176.870 0.028 0.000 1.092 992 L CA 1.701 56.557 54.840 0.028 0.000 0.759 992 L CB -0.373 41.696 42.059 0.016 0.000 0.903 992 L HN 0.529 nan 8.230 nan 0.000 0.435 993 Q N -0.313 119.508 119.800 0.036 0.000 2.123 993 Q HA -0.134 4.208 4.340 0.003 0.000 0.199 993 Q C 2.492 178.561 176.000 0.115 0.000 0.966 993 Q CA 1.285 57.099 55.803 0.018 0.000 0.845 993 Q CB -0.187 28.572 28.738 0.035 0.000 0.907 993 Q HN 0.556 nan 8.270 nan 0.000 0.439 994 A N 1.521 124.454 122.820 0.188 0.000 1.851 994 A HA -0.203 4.119 4.320 0.003 0.000 0.216 994 A C 2.344 180.087 177.584 0.265 0.000 1.195 994 A CA 1.879 54.076 52.037 0.267 0.000 0.622 994 A CB -1.060 18.013 19.000 0.121 0.000 0.831 994 A HN 0.406 nan 8.150 nan 0.000 0.444 995 A N -0.424 122.474 122.820 0.130 0.000 1.972 995 A HA 0.158 4.480 4.320 0.003 0.000 0.219 995 A C 2.429 180.062 177.584 0.082 0.000 1.169 995 A CA 2.046 54.138 52.037 0.091 0.000 0.635 995 A CB -0.959 18.073 19.000 0.054 0.000 0.810 995 A HN 1.195 nan 8.150 nan 0.000 0.446 996 A N -0.551 122.294 122.820 0.043 0.000 2.070 996 A HA -0.081 4.241 4.320 0.003 0.000 0.220 996 A C 0.845 178.387 177.584 -0.070 0.000 1.159 996 A CA 0.784 52.799 52.037 -0.036 0.000 0.656 996 A CB -0.843 18.099 19.000 -0.096 0.000 0.800 996 A HN 0.653 nan 8.150 nan 0.000 0.453 997 H N -0.334 118.742 119.070 0.011 0.000 3.184 997 H HA 0.276 4.830 4.556 -0.003 0.000 0.274 997 H C 1.375 176.710 175.328 0.012 0.000 0.962 997 H CA 0.398 56.451 56.048 0.009 0.000 1.441 997 H CB 0.643 30.409 29.762 0.006 0.000 1.518 997 H HN 0.337 nan 8.280 nan 0.000 0.539 998 A N 2.762 125.634 122.820 0.086 0.000 2.067 998 A HA -0.096 4.226 4.320 0.003 0.000 0.217 998 A C 1.988 179.606 177.584 0.057 0.000 1.156 998 A CA 1.101 53.169 52.037 0.051 0.000 0.683 998 A CB 0.034 19.050 19.000 0.027 0.000 0.808 998 A HN 0.614 nan 8.150 nan 0.000 0.455 999 S N -1.025 114.715 115.700 0.067 0.000 2.558 999 S HA 0.272 4.744 4.470 0.003 0.000 0.217 999 S C 0.201 174.837 174.600 0.059 0.000 0.975 999 S CA 0.255 58.490 58.200 0.057 0.000 0.912 999 S CB 0.099 63.331 63.200 0.054 0.000 0.776 999 S HN 0.218 nan 8.310 nan 0.000 0.526 1000 V N 2.038 121.987 119.914 0.059 0.000 2.760 1000 V HA 0.343 4.465 4.120 0.003 0.000 0.309 1000 V C -1.262 174.863 176.094 0.051 0.000 1.077 1000 V CA -1.235 61.097 62.300 0.054 0.000 0.910 1000 V CB 2.165 34.011 31.823 0.038 0.000 1.008 1000 V HN 0.032 nan 8.190 nan 0.000 0.424 1001 D N 3.447 123.879 120.400 0.053 0.000 2.350 1001 D HA 0.479 5.121 4.640 0.003 0.000 0.249 1001 D C -0.353 175.965 176.300 0.029 0.000 1.119 1001 D CA 0.279 54.312 54.000 0.054 0.000 0.886 1001 D CB 1.437 42.286 40.800 0.081 0.000 1.195 1001 D HN 0.342 nan 8.370 nan 0.000 0.437 1002 I N 2.791 123.380 120.570 0.031 0.000 2.411 1002 I HA 0.222 4.394 4.170 0.003 0.000 0.284 1002 I C -0.036 176.096 176.117 0.026 0.000 1.012 1002 I CA -0.765 60.541 61.300 0.010 0.000 1.119 1002 I CB 1.018 39.026 38.000 0.013 0.000 1.261 1002 I HN -0.109 nan 8.210 nan 0.000 0.448 1003 K N 4.819 125.230 120.400 0.019 0.000 2.371 1003 K HA 0.313 4.634 4.320 0.003 0.000 0.251 1003 K C -0.496 176.117 176.600 0.021 0.000 0.934 1003 K CA -0.834 55.489 56.287 0.059 0.000 0.798 1003 K CB 2.417 35.020 32.500 0.171 0.000 1.204 1003 K HN 0.556 nan 8.250 nan 0.000 0.427 1004 N N 1.768 120.484 118.700 0.027 0.000 2.412 1004 N HA -0.070 4.672 4.740 0.003 0.000 0.254 1004 N C 1.202 176.706 175.510 -0.011 0.000 1.232 1004 N CA 0.130 53.173 53.050 -0.011 0.000 0.880 1004 N CB 0.939 39.420 38.487 -0.010 0.000 1.076 1004 N HN 0.310 nan 8.380 nan 0.000 0.458 1005 V N 4.164 124.017 119.914 -0.102 0.000 2.233 1005 V HA -0.316 3.806 4.120 0.003 0.000 0.252 1005 V C 2.391 178.487 176.094 0.004 0.000 1.063 1005 V CA 1.738 63.971 62.300 -0.112 0.000 1.032 1005 V CB -1.011 30.656 31.823 -0.260 0.000 0.645 1005 V HN 0.652 nan 8.190 nan 0.000 0.446 1006 L N 0.130 121.299 121.223 -0.089 0.000 2.201 1006 L HA -0.114 4.228 4.340 0.003 0.000 0.212 1006 L C 2.562 179.509 176.870 0.127 0.000 1.105 1006 L CA 1.849 56.723 54.840 0.056 0.000 0.775 1006 L CB -0.867 41.189 42.059 -0.006 0.000 0.913 1006 L HN 0.419 nan 8.230 nan 0.000 0.440 1007 D N 0.546 120.998 120.400 0.087 0.000 2.097 1007 D HA -0.249 4.393 4.640 0.003 0.000 0.197 1007 D C 2.066 178.446 176.300 0.133 0.000 0.984 1007 D CA 1.247 55.302 54.000 0.092 0.000 0.826 1007 D CB -0.068 40.775 40.800 0.071 0.000 0.973 1007 D HN 0.224 nan 8.370 nan 0.000 0.460 1008 F N -0.087 119.879 119.950 0.027 0.000 2.134 1008 F HA -0.228 4.301 4.527 0.003 0.000 0.299 1008 F C 2.207 178.076 175.800 0.115 0.000 1.097 1008 F CA 1.403 59.424 58.000 0.035 0.000 1.264 1008 F CB -0.501 38.474 39.000 -0.041 0.000 1.001 1008 F HN -0.001 nan 8.300 nan 0.000 0.479 1009 Y N 1.444 121.866 120.300 0.202 0.000 2.163 1009 Y HA -0.150 4.402 4.550 0.002 0.000 0.288 1009 Y C 2.279 178.270 175.900 0.153 0.000 1.136 1009 Y CA 1.880 60.093 58.100 0.189 0.000 1.147 1009 Y CB -0.524 38.025 38.460 0.147 0.000 0.987 1009 Y HN -0.039 nan 8.280 nan 0.000 0.509 1010 K N -0.211 120.196 120.400 0.010 0.000 2.097 1010 K HA -0.184 4.138 4.320 0.003 0.000 0.205 1010 K C 2.105 178.636 176.600 -0.116 0.000 1.050 1010 K CA 1.377 57.612 56.287 -0.087 0.000 0.938 1010 K CB -0.231 32.283 32.500 0.024 0.000 0.718 1010 K HN 0.491 nan 8.250 nan 0.000 0.442 1011 Q N -0.250 119.498 119.800 -0.087 0.000 2.124 1011 Q HA -0.160 4.182 4.340 0.003 0.000 0.202 1011 Q C 0.849 176.767 176.000 -0.138 0.000 0.977 1011 Q CA 0.985 56.719 55.803 -0.116 0.000 0.850 1011 Q CB -0.067 28.595 28.738 -0.126 0.000 0.901 1011 Q HN 0.231 nan 8.270 nan 0.000 0.429 1012 W N 0.000 121.065 121.300 -0.391 0.000 2.388 1012 W HA 0.000 4.662 4.660 0.004 0.000 0.303 1012 W CA 0.000 57.142 57.345 -0.339 0.000 1.226 1012 W CB 0.000 29.273 29.460 -0.311 0.000 1.126 1012 W HN 0.000 nan 8.180 nan 0.000 0.535