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 2vmh_1_A DATA FIRST_RESID 904 DATA SEQUENCE VETSVYLSEL EWKSASTGYG EIQKDASCDG NTITLKGENG EKVSYDKGIG DATA SEQUENCE THAHSEIVYS LEGLDYYDYF ETFVGVDQEM AGTVASISFE VYLDNEKVFD DATA SEQUENCE SGLMTGDTTQ KHVKVPIAGK NTLKLVVKDG GDSIGSDHGS FGDAKLT 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 904 V HA 0.000 nan 4.120 nan 0.000 0.244 904 V C 0.000 176.046 176.094 -0.081 0.000 1.182 904 V CA 0.000 62.182 62.300 -0.197 0.000 1.235 904 V CB 0.000 31.511 31.823 -0.520 0.000 1.184 905 E N 1.555 121.750 120.200 -0.008 0.000 2.331 905 E HA 0.395 4.745 4.350 0.001 0.000 0.272 905 E C 0.565 177.234 176.600 0.116 0.000 1.036 905 E CA 0.266 56.695 56.400 0.048 0.000 0.864 905 E CB 1.578 31.310 29.700 0.053 0.000 1.035 905 E HN 0.805 nan 8.360 nan 0.000 0.408 906 T N 0.641 115.243 114.554 0.081 0.000 2.867 906 T HA -0.089 4.261 4.350 0.001 0.000 0.268 906 T C 0.623 175.408 174.700 0.141 0.000 1.057 906 T CA 1.044 63.211 62.100 0.111 0.000 1.136 906 T CB 0.027 68.930 68.868 0.059 0.000 0.874 906 T HN 0.553 nan 8.240 nan 0.000 0.466 907 S N -0.126 115.571 115.700 -0.005 0.000 2.564 907 S HA 0.673 5.144 4.470 0.001 0.000 0.274 907 S C -1.321 173.066 174.600 -0.355 0.000 1.124 907 S CA -0.932 57.126 58.200 -0.238 0.000 0.869 907 S CB 2.341 65.353 63.200 -0.313 0.000 1.105 907 S HN -0.059 nan 8.310 nan 0.000 0.472 908 V N 2.617 122.195 119.914 -0.560 0.000 2.443 908 V HA 0.407 4.527 4.120 0.001 0.000 0.293 908 V C -1.362 174.496 176.094 -0.394 0.000 1.021 908 V CA -0.667 61.404 62.300 -0.383 0.000 0.848 908 V CB 0.683 32.307 31.823 -0.331 0.000 0.998 908 V HN 0.907 nan 8.190 nan 0.000 0.424 909 Y N 3.696 123.945 120.300 -0.084 0.000 2.411 909 Y HA 0.225 4.775 4.550 0.000 0.000 0.333 909 Y C 1.504 177.355 175.900 -0.083 0.000 1.186 909 Y CA -0.236 57.833 58.100 -0.052 0.000 1.381 909 Y CB 0.661 39.118 38.460 -0.004 0.000 1.273 909 Y HN 0.515 nan 8.280 nan 0.000 0.546 910 L N 1.039 122.277 121.223 0.026 0.000 2.127 910 L HA -0.242 4.098 4.340 0.001 0.000 0.211 910 L C 2.188 179.066 176.870 0.013 0.000 1.089 910 L CA 1.674 56.414 54.840 -0.168 0.000 0.757 910 L CB -0.617 41.258 42.059 -0.306 0.000 0.899 910 L HN 0.773 nan 8.230 nan 0.000 0.434 911 S N -0.995 114.783 115.700 0.131 0.000 2.500 911 S HA -0.169 4.302 4.470 0.001 0.000 0.239 911 S C 1.491 176.149 174.600 0.096 0.000 0.989 911 S CA 0.897 59.183 58.200 0.144 0.000 0.951 911 S CB -0.284 62.994 63.200 0.131 0.000 0.759 911 S HN 0.533 nan 8.310 nan 0.000 0.523 912 E N 0.350 120.605 120.200 0.092 0.000 2.385 912 E HA 0.246 4.596 4.350 0.001 0.000 0.194 912 E C 0.119 176.738 176.600 0.032 0.000 1.013 912 E CA 0.042 56.479 56.400 0.061 0.000 0.866 912 E CB 0.073 29.821 29.700 0.080 0.000 0.832 912 E HN 0.546 nan 8.360 nan 0.000 0.500 913 L N 1.058 122.307 121.223 0.044 0.000 2.375 913 L HA 0.325 4.665 4.340 0.001 0.000 0.268 913 L C 0.112 177.028 176.870 0.077 0.000 1.058 913 L CA -0.838 54.044 54.840 0.071 0.000 0.803 913 L CB 1.097 43.200 42.059 0.074 0.000 1.212 913 L HN -0.088 nan 8.230 nan 0.000 0.451 914 E N 0.990 121.200 120.200 0.017 0.000 2.216 914 E HA 0.244 4.594 4.350 0.001 0.000 0.279 914 E C -1.254 175.306 176.600 -0.066 0.000 0.997 914 E CA -0.637 55.650 56.400 -0.189 0.000 0.817 914 E CB 0.774 30.349 29.700 -0.209 0.000 1.096 914 E HN 0.284 nan 8.360 nan 0.000 0.393 915 W N 3.716 124.951 121.300 -0.108 0.000 2.215 915 W HA 0.442 5.103 4.660 0.002 0.000 0.342 915 W C 0.436 176.827 176.519 -0.212 0.000 1.237 915 W CA -0.834 56.261 57.345 -0.417 0.000 1.283 915 W CB 0.429 29.479 29.460 -0.683 0.000 1.131 915 W HN 0.560 nan 8.180 nan 0.000 0.606 916 K N 0.934 121.385 120.400 0.084 0.000 2.155 916 K HA 0.010 4.330 4.320 0.001 0.000 0.203 916 K C 0.162 176.831 176.600 0.115 0.000 1.052 916 K CA 1.339 57.668 56.287 0.070 0.000 0.948 916 K CB -0.085 32.424 32.500 0.015 0.000 0.728 916 K HN 0.584 nan 8.250 nan 0.000 0.448 917 S N -1.053 114.703 115.700 0.093 0.000 2.565 917 S HA 0.691 5.162 4.470 0.001 0.000 0.274 917 S C -1.680 172.698 174.600 -0.369 0.000 1.144 917 S CA -0.987 57.198 58.200 -0.024 0.000 0.849 917 S CB 2.120 65.284 63.200 -0.060 0.000 1.103 917 S HN 0.092 nan 8.310 nan 0.000 0.455 918 A N 1.346 123.866 122.820 -0.501 0.000 2.513 918 A HA 0.862 5.183 4.320 0.001 0.000 0.296 918 A C -0.362 176.969 177.584 -0.423 0.000 1.052 918 A CA -0.210 51.366 52.037 -0.768 0.000 0.714 918 A CB 1.239 19.158 19.000 -1.802 0.000 1.279 918 A HN 2.078 nan 8.150 nan 0.000 0.397 919 S N 0.708 116.230 115.700 -0.296 0.000 2.600 919 S HA 0.950 5.420 4.470 0.001 0.000 0.300 919 S C -0.286 174.231 174.600 -0.138 0.000 1.087 919 S CA -0.315 57.788 58.200 -0.161 0.000 0.965 919 S CB 2.064 65.225 63.200 -0.065 0.000 1.089 919 S HN 1.713 nan 8.310 nan 0.000 0.496 920 T N -0.793 113.715 114.554 -0.077 0.000 2.853 920 T HA 0.593 4.943 4.350 0.001 0.000 0.311 920 T C 0.864 175.570 174.700 0.009 0.000 1.307 920 T CA -0.029 62.056 62.100 -0.025 0.000 1.019 920 T CB 1.090 69.934 68.868 -0.040 0.000 1.264 920 T HN 0.986 nan 8.240 nan 0.000 0.497 921 G N 0.713 109.555 108.800 0.070 0.000 2.920 921 G HA2 0.266 4.226 3.960 0.001 0.000 0.208 921 G HA3 0.266 4.226 3.960 0.001 0.000 0.208 921 G C -0.340 174.476 174.900 -0.139 0.000 1.159 921 G CA 0.461 45.575 45.100 0.022 0.000 0.784 921 G HN 0.705 nan 8.290 nan 0.000 0.535 922 Y N -0.975 119.148 120.300 -0.295 0.000 2.480 922 Y HA 0.443 4.993 4.550 0.001 0.000 0.329 922 Y C 0.642 176.449 175.900 -0.156 0.000 1.127 922 Y CA -0.358 57.550 58.100 -0.321 0.000 1.037 922 Y CB 0.774 38.862 38.460 -0.619 0.000 1.320 922 Y HN 0.652 nan 8.280 nan 0.000 0.446 923 G N 4.317 112.500 108.800 -1.029 0.000 2.596 923 G HA2 -0.265 3.695 3.960 0.001 0.000 0.295 923 G HA3 -0.265 3.695 3.960 0.001 0.000 0.295 923 G C -0.619 174.062 174.900 -0.366 0.000 1.240 923 G CA 0.499 45.051 45.100 -0.913 0.000 0.985 923 G HN 0.818 nan 8.290 nan 0.000 0.555 924 E N -0.510 119.551 120.200 -0.231 0.000 2.202 924 E HA 0.566 4.917 4.350 0.001 0.000 0.272 924 E C -0.281 176.319 176.600 0.001 0.000 0.951 924 E CA -0.832 55.531 56.400 -0.062 0.000 0.813 924 E CB 1.702 31.403 29.700 0.002 0.000 1.151 924 E HN 0.429 nan 8.360 nan 0.000 0.398 925 I N 3.292 123.878 120.570 0.026 0.000 2.505 925 I HA -0.059 4.112 4.170 0.001 0.000 0.287 925 I C 0.211 176.447 176.117 0.198 0.000 1.104 925 I CA 0.280 61.614 61.300 0.057 0.000 1.387 925 I CB 0.154 38.056 38.000 -0.163 0.000 1.404 925 I HN 0.175 nan 8.210 nan 0.000 0.528 926 Q N 6.804 126.712 119.800 0.180 0.000 2.257 926 Q HA 0.348 4.688 4.340 0.001 0.000 0.255 926 Q C -0.538 175.585 176.000 0.205 0.000 0.920 926 Q CA -0.692 55.218 55.803 0.179 0.000 0.927 926 Q CB 1.727 30.552 28.738 0.146 0.000 1.229 926 Q HN 0.450 nan 8.270 nan 0.000 0.433 927 K N 2.446 122.956 120.400 0.183 0.000 2.285 927 K HA 0.082 4.403 4.320 0.001 0.000 0.286 927 K C -0.607 176.063 176.600 0.117 0.000 1.072 927 K CA -0.287 56.098 56.287 0.163 0.000 0.913 927 K CB 0.625 33.203 32.500 0.129 0.000 1.067 927 K HN 0.473 nan 8.250 nan 0.000 0.479 928 D N 0.508 120.978 120.400 0.117 0.000 2.870 928 D HA -0.210 4.431 4.640 0.001 0.000 0.228 928 D C -0.665 175.691 176.300 0.092 0.000 1.147 928 D CA 1.432 55.483 54.000 0.084 0.000 0.757 928 D CB -0.922 39.898 40.800 0.034 0.000 1.091 928 D HN 0.664 nan 8.370 nan 0.000 0.429 929 A N -0.780 122.111 122.820 0.119 0.000 2.610 929 A HA 0.701 5.022 4.320 0.001 0.000 0.291 929 A C 0.297 177.967 177.584 0.142 0.000 1.086 929 A CA 0.027 52.135 52.037 0.118 0.000 0.677 929 A CB 1.122 20.184 19.000 0.103 0.000 1.278 929 A HN 0.339 nan 8.150 nan 0.000 0.414 930 S N -0.633 115.152 115.700 0.142 0.000 2.626 930 S HA 0.214 4.684 4.470 0.001 0.000 0.257 930 S C 1.487 176.183 174.600 0.160 0.000 1.288 930 S CA 0.120 58.416 58.200 0.161 0.000 0.980 930 S CB 0.121 63.424 63.200 0.171 0.000 0.975 930 S HN 2.077 nan 8.310 nan 0.000 0.577 931 C N -1.300 118.092 119.300 0.153 0.000 2.437 931 C HA 0.133 4.593 4.460 0.001 0.000 0.283 931 C C 1.288 176.394 174.990 0.195 0.000 1.424 931 C CA 0.440 59.546 59.018 0.145 0.000 1.782 931 C CB -1.646 26.163 27.740 0.114 0.000 1.833 931 C HN 0.776 nan 8.230 nan 0.000 0.532 932 D N 0.573 121.084 120.400 0.186 0.000 2.339 932 D HA 0.278 4.919 4.640 0.001 0.000 0.217 932 D C 1.881 178.277 176.300 0.160 0.000 1.050 932 D CA 1.263 55.385 54.000 0.204 0.000 0.856 932 D CB 0.120 41.046 40.800 0.209 0.000 0.922 932 D HN 0.746 nan 8.370 nan 0.000 0.518 933 G N 0.809 109.694 108.800 0.142 0.000 2.141 933 G HA2 -0.284 3.676 3.960 0.001 0.000 0.242 933 G HA3 -0.284 3.676 3.960 0.001 0.000 0.242 933 G C 0.160 175.118 174.900 0.097 0.000 0.982 933 G CA -0.247 44.920 45.100 0.111 0.000 0.662 933 G HN 0.371 nan 8.290 nan 0.000 0.527 934 N N -0.011 118.751 118.700 0.105 0.000 2.458 934 N HA 0.540 5.280 4.740 0.001 0.000 0.271 934 N C 0.394 175.957 175.510 0.088 0.000 1.210 934 N CA -0.152 52.951 53.050 0.087 0.000 0.978 934 N CB 0.513 39.053 38.487 0.088 0.000 1.206 934 N HN 0.065 nan 8.380 nan 0.000 0.536 935 T N 1.200 115.796 114.554 0.071 0.000 2.908 935 T HA 0.045 4.395 4.350 0.001 0.000 0.301 935 T C 0.639 175.400 174.700 0.102 0.000 1.019 935 T CA 0.138 62.283 62.100 0.076 0.000 1.152 935 T CB -0.158 68.740 68.868 0.050 0.000 0.966 935 T HN 0.228 nan 8.240 nan 0.000 0.540 936 I N 3.950 124.600 120.570 0.134 0.000 2.683 936 I HA 0.109 4.280 4.170 0.001 0.000 0.286 936 I C 1.109 177.347 176.117 0.202 0.000 1.175 936 I CA 0.298 61.699 61.300 0.167 0.000 1.429 936 I CB 0.244 38.354 38.000 0.184 0.000 1.371 936 I HN 0.694 nan 8.210 nan 0.000 0.569 937 T N 5.319 119.972 114.554 0.165 0.000 2.886 937 T HA 0.757 5.107 4.350 0.001 0.000 0.292 937 T C -0.648 174.138 174.700 0.143 0.000 1.012 937 T CA -0.904 61.288 62.100 0.154 0.000 0.982 937 T CB 1.564 70.477 68.868 0.075 0.000 1.018 937 T HN 0.342 nan 8.240 nan 0.000 0.451 938 L N 0.997 122.323 121.223 0.171 0.000 2.301 938 L HA 0.681 5.021 4.340 0.001 0.000 0.264 938 L C -0.240 176.672 176.870 0.070 0.000 1.016 938 L CA -1.555 53.353 54.840 0.114 0.000 0.821 938 L CB 2.144 44.277 42.059 0.123 0.000 1.346 938 L HN 0.580 nan 8.230 nan 0.000 0.429 939 K N 0.703 121.132 120.400 0.049 0.000 2.316 939 K HA 0.395 4.715 4.320 0.001 0.000 0.289 939 K C -0.009 176.605 176.600 0.022 0.000 1.070 939 K CA -0.033 56.271 56.287 0.028 0.000 0.928 939 K CB 0.878 33.395 32.500 0.028 0.000 1.039 939 K HN 0.640 nan 8.250 nan 0.000 0.480 940 G N 2.616 111.415 108.800 -0.002 0.000 2.562 940 G HA2 0.060 4.020 3.960 0.001 0.000 0.275 940 G HA3 0.060 4.020 3.960 0.001 0.000 0.275 940 G C 0.159 175.058 174.900 -0.003 0.000 1.196 940 G CA -0.479 44.611 45.100 -0.017 0.000 0.908 940 G HN 0.859 nan 8.290 nan 0.000 0.524 941 E N 0.086 120.285 120.200 -0.003 0.000 2.153 941 E HA -0.170 4.181 4.350 0.001 0.000 0.194 941 E C 1.954 178.552 176.600 -0.004 0.000 0.988 941 E CA 1.236 57.639 56.400 0.005 0.000 0.811 941 E CB 0.105 29.810 29.700 0.008 0.000 0.746 941 E HN 0.609 nan 8.360 nan 0.000 0.466 942 N N -0.411 118.280 118.700 -0.015 0.000 2.521 942 N HA -0.038 4.702 4.740 0.001 0.000 0.188 942 N C 1.163 176.665 175.510 -0.013 0.000 1.146 942 N CA 1.109 54.150 53.050 -0.016 0.000 0.893 942 N CB 0.351 38.824 38.487 -0.023 0.000 0.975 942 N HN 0.213 nan 8.380 nan 0.000 0.451 943 G N -0.870 107.925 108.800 -0.009 0.000 2.253 943 G HA2 -0.276 3.684 3.960 0.001 0.000 0.251 943 G HA3 -0.276 3.684 3.960 0.001 0.000 0.251 943 G C -0.112 174.781 174.900 -0.011 0.000 0.998 943 G CA 0.299 45.395 45.100 -0.007 0.000 0.621 943 G HN 0.442 nan 8.290 nan 0.000 0.524 944 E N 0.931 121.119 120.200 -0.019 0.000 2.314 944 E HA 0.428 4.778 4.350 0.001 0.000 0.262 944 E C 0.513 177.097 176.600 -0.028 0.000 1.093 944 E CA -0.458 55.927 56.400 -0.025 0.000 0.908 944 E CB 0.657 30.337 29.700 -0.033 0.000 1.091 944 E HN 0.432 nan 8.360 nan 0.000 0.425 945 K N 0.332 120.716 120.400 -0.028 0.000 2.355 945 K HA 0.234 4.555 4.320 0.001 0.000 0.270 945 K C -0.480 176.082 176.600 -0.063 0.000 1.003 945 K CA -0.217 56.054 56.287 -0.026 0.000 0.957 945 K CB 0.684 33.174 32.500 -0.018 0.000 0.939 945 K HN 0.131 nan 8.250 nan 0.000 0.482 946 V N 2.303 122.174 119.914 -0.071 0.000 2.409 946 V HA 0.170 4.290 4.120 0.001 0.000 0.291 946 V C -0.351 175.614 176.094 -0.216 0.000 1.020 946 V CA -0.722 61.461 62.300 -0.196 0.000 0.848 946 V CB 1.656 33.329 31.823 -0.251 0.000 0.990 946 V HN 0.736 nan 8.190 nan 0.000 0.430 947 S N 3.795 119.312 115.700 -0.305 0.000 2.578 947 S HA 0.749 5.219 4.470 0.001 0.000 0.283 947 S C -1.124 173.197 174.600 -0.464 0.000 1.195 947 S CA -0.360 57.718 58.200 -0.205 0.000 1.050 947 S CB 0.915 64.045 63.200 -0.117 0.000 1.012 947 S HN 0.560 nan 8.310 nan 0.000 0.511 948 Y N 0.537 120.815 120.300 -0.035 0.000 2.361 948 Y HA 0.236 4.786 4.550 0.001 0.000 0.337 948 Y C 0.898 176.786 175.900 -0.020 0.000 0.965 948 Y CA -0.834 57.251 58.100 -0.025 0.000 1.091 948 Y CB 1.466 39.929 38.460 0.006 0.000 1.182 948 Y HN 0.656 nan 8.280 nan 0.000 0.450 949 D N 1.256 121.696 120.400 0.067 0.000 2.149 949 D HA -0.060 4.580 4.640 0.001 0.000 0.201 949 D C -0.015 176.281 176.300 -0.007 0.000 0.972 949 D CA 1.539 55.544 54.000 0.007 0.000 0.835 949 D CB 0.462 41.233 40.800 -0.048 0.000 0.966 949 D HN 0.209 nan 8.370 nan 0.000 0.476 950 K N -0.779 119.618 120.400 -0.004 0.000 2.328 950 K HA 0.716 5.036 4.320 0.001 0.000 0.246 950 K C 0.193 176.848 176.600 0.091 0.000 0.955 950 K CA -0.669 55.576 56.287 -0.069 0.000 0.817 950 K CB 2.059 34.290 32.500 -0.449 0.000 1.208 950 K HN 0.164 nan 8.250 nan 0.000 0.432 951 G N 0.596 109.463 108.800 0.113 0.000 2.345 951 G HA2 0.223 4.183 3.960 0.001 0.000 0.285 951 G HA3 0.223 4.183 3.960 0.001 0.000 0.285 951 G C -1.850 173.171 174.900 0.200 0.000 1.297 951 G CA -0.800 44.403 45.100 0.171 0.000 0.875 951 G HN 0.288 nan 8.290 nan 0.000 0.506 952 I N 1.180 121.910 120.570 0.267 0.000 2.499 952 I HA 0.583 4.753 4.170 0.001 0.000 0.288 952 I C 0.483 176.814 176.117 0.357 0.000 1.048 952 I CA -0.406 61.076 61.300 0.303 0.000 1.062 952 I CB 1.185 39.351 38.000 0.277 0.000 1.238 952 I HN 0.886 nan 8.210 nan 0.000 0.426 953 G N 3.357 112.320 108.800 0.272 0.000 2.422 953 G HA2 0.600 4.560 3.960 0.001 0.000 0.317 953 G HA3 0.600 4.560 3.960 0.001 0.000 0.317 953 G C -0.531 174.500 174.900 0.219 0.000 1.210 953 G CA -0.157 45.088 45.100 0.243 0.000 0.930 953 G HN 0.569 nan 8.290 nan 0.000 0.468 954 T N -0.266 114.424 114.554 0.226 0.000 2.618 954 T HA 0.608 4.958 4.350 0.001 0.000 0.286 954 T C -1.748 173.045 174.700 0.155 0.000 1.027 954 T CA -0.566 61.641 62.100 0.178 0.000 1.063 954 T CB 1.696 70.672 68.868 0.180 0.000 1.440 954 T HN 0.553 nan 8.240 nan 0.000 0.505 955 H N 0.006 119.092 119.070 0.026 0.000 2.947 955 H HA 0.639 5.195 4.556 0.001 0.000 0.354 955 H C -0.454 174.869 175.328 -0.008 0.000 1.085 955 H CA -0.136 55.916 56.048 0.007 0.000 1.253 955 H CB 1.533 31.310 29.762 0.025 0.000 1.757 955 H HN 0.917 nan 8.280 nan 0.000 0.523 956 A N 4.007 126.846 122.820 0.031 0.000 2.466 956 A HA 0.069 4.389 4.320 0.001 0.000 0.238 956 A C 0.115 177.860 177.584 0.268 0.000 1.074 956 A CA -0.077 51.994 52.037 0.057 0.000 0.774 956 A CB -0.080 18.900 19.000 -0.032 0.000 1.015 956 A HN 0.786 nan 8.150 nan 0.000 0.498 957 H N 1.167 120.295 119.070 0.098 0.000 2.722 957 H HA 0.412 4.968 4.556 -0.000 0.000 0.328 957 H C -0.527 174.815 175.328 0.024 0.000 1.067 957 H CA 0.962 57.030 56.048 0.034 0.000 1.447 957 H CB 0.911 30.681 29.762 0.013 0.000 1.469 957 H HN 0.593 nan 8.280 nan 0.000 0.544 958 S N 4.189 119.680 115.700 -0.348 0.000 2.538 958 S HA 0.354 4.824 4.470 0.001 0.000 0.288 958 S C -1.286 173.166 174.600 -0.247 0.000 1.108 958 S CA -0.776 57.315 58.200 -0.180 0.000 0.971 958 S CB 1.161 64.322 63.200 -0.065 0.000 1.041 958 S HN 0.785 nan 8.310 nan 0.000 0.483 959 E N 3.492 123.601 120.200 -0.152 0.000 2.246 959 E HA 0.495 4.846 4.350 0.001 0.000 0.266 959 E C -1.234 175.239 176.600 -0.212 0.000 0.880 959 E CA -0.485 55.836 56.400 -0.133 0.000 0.762 959 E CB 1.957 31.616 29.700 -0.067 0.000 1.180 959 E HN 0.559 nan 8.360 nan 0.000 0.416 960 I N 2.542 122.979 120.570 -0.222 0.000 2.447 960 I HA 0.358 4.529 4.170 0.001 0.000 0.287 960 I C -0.804 175.135 176.117 -0.297 0.000 1.023 960 I CA -1.077 60.001 61.300 -0.371 0.000 1.083 960 I CB 1.893 39.674 38.000 -0.365 0.000 1.245 960 I HN 0.180 nan 8.210 nan 0.000 0.434 961 V N 6.633 126.333 119.914 -0.355 0.000 2.448 961 V HA 0.433 4.553 4.120 0.001 0.000 0.295 961 V C -1.053 174.862 176.094 -0.297 0.000 1.025 961 V CA -0.661 61.511 62.300 -0.213 0.000 0.859 961 V CB 1.573 33.321 31.823 -0.125 0.000 0.988 961 V HN 0.425 nan 8.190 nan 0.000 0.431 962 Y N 1.830 122.129 120.300 -0.002 0.000 2.393 962 Y HA 0.508 5.058 4.550 0.000 0.000 0.341 962 Y C 0.663 176.562 175.900 -0.002 0.000 0.988 962 Y CA -0.394 57.717 58.100 0.018 0.000 1.078 962 Y CB 2.173 40.616 38.460 -0.029 0.000 1.203 962 Y HN 0.589 nan 8.280 nan 0.000 0.453 963 S N 2.992 118.784 115.700 0.154 0.000 2.548 963 S HA 0.287 4.758 4.470 0.001 0.000 0.277 963 S C 0.424 175.085 174.600 0.101 0.000 1.315 963 S CA -0.445 57.812 58.200 0.096 0.000 1.050 963 S CB 0.264 63.504 63.200 0.067 0.000 0.918 963 S HN 0.757 nan 8.310 nan 0.000 0.497 964 L N 3.437 124.699 121.223 0.066 0.000 2.653 964 L HA 0.290 4.630 4.340 0.001 0.000 0.231 964 L C 0.724 177.618 176.870 0.040 0.000 1.153 964 L CA -0.009 54.866 54.840 0.058 0.000 0.933 964 L CB -0.144 41.940 42.059 0.042 0.000 1.175 964 L HN 0.655 nan 8.230 nan 0.000 0.473 965 E N 0.957 121.177 120.200 0.033 0.000 2.415 965 E HA 0.128 4.478 4.350 0.001 0.000 0.263 965 E C 1.080 177.696 176.600 0.027 0.000 0.995 965 E CA 0.623 57.031 56.400 0.013 0.000 0.915 965 E CB 0.624 30.332 29.700 0.013 0.000 0.951 965 E HN 0.343 nan 8.360 nan 0.000 0.449 966 G N 3.156 111.952 108.800 -0.007 0.000 2.166 966 G HA2 -0.287 3.673 3.960 0.001 0.000 0.260 966 G HA3 -0.287 3.673 3.960 0.001 0.000 0.260 966 G C 0.473 175.439 174.900 0.109 0.000 0.986 966 G CA 0.356 45.472 45.100 0.028 0.000 0.683 966 G HN 0.520 nan 8.290 nan 0.000 0.527 967 L N 0.878 122.137 121.223 0.059 0.000 3.267 967 L HA 0.244 4.585 4.340 0.001 0.000 0.289 967 L C 1.390 178.282 176.870 0.036 0.000 1.260 967 L CA 0.326 55.299 54.840 0.222 0.000 1.034 967 L CB 0.382 42.607 42.059 0.277 0.000 1.413 967 L HN 0.291 nan 8.230 nan 0.000 0.594 968 D N -0.727 119.498 120.400 -0.292 0.000 2.378 968 D HA -0.191 4.450 4.640 0.001 0.000 0.227 968 D C 1.274 177.349 176.300 -0.375 0.000 1.012 968 D CA 0.548 54.371 54.000 -0.293 0.000 0.905 968 D CB -0.022 40.599 40.800 -0.298 0.000 0.895 968 D HN 0.353 nan 8.370 nan 0.000 0.532 969 Y N 0.142 120.275 120.300 -0.278 0.000 2.421 969 Y HA -0.038 4.513 4.550 0.001 0.000 0.292 969 Y C 0.610 176.165 175.900 -0.575 0.000 1.136 969 Y CA 0.410 58.203 58.100 -0.511 0.000 1.255 969 Y CB -0.567 37.377 38.460 -0.861 0.000 0.991 969 Y HN -0.058 nan 8.280 nan 0.000 0.552 970 Y N -0.194 120.160 120.300 0.091 0.000 2.419 970 Y HA 0.242 4.793 4.550 0.001 0.000 0.328 970 Y C 0.853 176.723 175.900 -0.050 0.000 1.162 970 Y CA -1.483 56.642 58.100 0.042 0.000 1.174 970 Y CB 0.895 39.388 38.460 0.056 0.000 1.228 970 Y HN -0.164 nan 8.280 nan 0.000 0.473 971 D N 0.094 120.522 120.400 0.048 0.000 2.277 971 D HA 0.025 4.665 4.640 0.001 0.000 0.209 971 D C -0.796 175.186 176.300 -0.530 0.000 0.970 971 D CA 1.291 55.110 54.000 -0.302 0.000 0.874 971 D CB 0.230 40.770 40.800 -0.432 0.000 0.982 971 D HN 0.386 nan 8.370 nan 0.000 0.504 972 Y N -1.086 119.273 120.300 0.099 0.000 2.524 972 Y HA 0.358 4.908 4.550 0.000 0.000 0.347 972 Y C -0.831 175.115 175.900 0.077 0.000 1.005 972 Y CA -1.498 56.635 58.100 0.055 0.000 1.025 972 Y CB 1.454 39.910 38.460 -0.008 0.000 1.275 972 Y HN -0.285 nan 8.280 nan 0.000 0.460 973 F N 2.868 122.869 119.950 0.085 0.000 2.410 973 F HA 0.585 5.112 4.527 -0.000 0.000 0.349 973 F C -0.615 175.128 175.800 -0.095 0.000 1.117 973 F CA -0.753 57.226 58.000 -0.036 0.000 1.104 973 F CB 0.701 39.663 39.000 -0.063 0.000 1.122 973 F HN 0.531 nan 8.300 nan 0.000 0.483 974 E N 3.560 123.245 120.200 -0.857 0.000 2.293 974 E HA 0.531 4.881 4.350 0.001 0.000 0.270 974 E C -1.126 174.868 176.600 -1.010 0.000 0.879 974 E CA -1.021 54.843 56.400 -0.893 0.000 0.756 974 E CB 2.419 31.855 29.700 -0.440 0.000 1.208 974 E HN 0.640 nan 8.360 nan 0.000 0.428 975 T N 1.321 115.284 114.554 -0.985 0.000 2.827 975 T HA 0.463 4.813 4.350 0.001 0.000 0.328 975 T C -1.865 172.430 174.700 -0.674 0.000 1.598 975 T CA -0.629 61.114 62.100 -0.594 0.000 1.043 975 T CB 0.502 69.137 68.868 -0.389 0.000 1.447 975 T HN 0.296 nan 8.240 nan 0.000 0.491 976 F N 1.986 121.760 119.950 -0.293 0.000 2.432 976 F HA 0.722 5.249 4.527 0.000 0.000 0.329 976 F C 0.504 176.021 175.800 -0.473 0.000 1.076 976 F CA -0.442 57.377 58.000 -0.302 0.000 1.018 976 F CB 1.838 40.708 39.000 -0.217 0.000 1.201 976 F HN 0.428 nan 8.300 nan 0.000 0.489 977 V N -0.271 119.414 119.914 -0.381 0.000 2.876 977 V HA 1.084 5.204 4.120 0.001 0.000 0.312 977 V C -0.529 175.209 176.094 -0.593 0.000 1.085 977 V CA -0.541 61.219 62.300 -0.900 0.000 0.945 977 V CB 1.266 32.090 31.823 -1.664 0.000 1.017 977 V HN 1.113 nan 8.190 nan 0.000 0.428 978 G N 0.846 109.329 108.800 -0.528 0.000 2.322 978 G HA2 0.483 4.444 3.960 0.001 0.000 0.295 978 G HA3 0.483 4.444 3.960 0.001 0.000 0.295 978 G C -1.279 173.742 174.900 0.203 0.000 1.369 978 G CA -0.265 44.826 45.100 -0.015 0.000 0.821 978 G HN 1.248 nan 8.290 nan 0.000 0.536 979 V N 1.807 121.827 119.914 0.176 0.000 2.540 979 V HA 0.114 4.235 4.120 0.001 0.000 0.297 979 V C 0.775 176.917 176.094 0.080 0.000 1.024 979 V CA -0.000 62.366 62.300 0.110 0.000 1.105 979 V CB 1.165 33.018 31.823 0.049 0.000 0.938 979 V HN 0.682 nan 8.190 nan 0.000 0.482 980 D N 4.661 125.117 120.400 0.094 0.000 2.458 980 D HA -0.017 4.624 4.640 0.001 0.000 0.243 980 D C 0.828 177.157 176.300 0.048 0.000 1.146 980 D CA -0.184 53.871 54.000 0.091 0.000 0.877 980 D CB 1.067 41.953 40.800 0.144 0.000 1.176 980 D HN 0.519 nan 8.370 nan 0.000 0.461 981 Q N 2.494 122.322 119.800 0.047 0.000 2.482 981 Q HA -0.117 4.223 4.340 0.001 0.000 0.209 981 Q C 1.551 177.553 176.000 0.004 0.000 0.961 981 Q CA 0.314 56.128 55.803 0.019 0.000 0.945 981 Q CB 0.046 28.798 28.738 0.023 0.000 1.012 981 Q HN 0.735 nan 8.270 nan 0.000 0.515 982 E N -0.452 119.759 120.200 0.018 0.000 2.267 982 E HA -0.153 4.197 4.350 0.001 0.000 0.197 982 E C 0.970 177.524 176.600 -0.077 0.000 0.998 982 E CA 0.788 57.188 56.400 -0.001 0.000 0.830 982 E CB 0.017 29.748 29.700 0.053 0.000 0.751 982 E HN 0.171 nan 8.360 nan 0.000 0.491 983 M N 0.913 120.438 119.600 -0.125 0.000 2.475 983 M HA 0.327 4.807 4.480 0.001 0.000 0.283 983 M C 0.263 176.502 176.300 -0.102 0.000 1.165 983 M CA -0.353 54.833 55.300 -0.189 0.000 0.976 983 M CB 0.272 32.668 32.600 -0.340 0.000 1.428 983 M HN 0.068 nan 8.290 nan 0.000 0.495 984 A N 0.366 123.152 122.820 -0.058 0.000 2.565 984 A HA 0.391 4.712 4.320 0.001 0.000 0.237 984 A C 1.476 179.036 177.584 -0.040 0.000 1.053 984 A CA 1.226 53.241 52.037 -0.036 0.000 0.755 984 A CB -0.392 18.596 19.000 -0.020 0.000 0.980 984 A HN 0.943 nan 8.150 nan 0.000 0.506 985 G N 1.406 110.187 108.800 -0.032 0.000 2.176 985 G HA2 -0.165 3.795 3.960 0.001 0.000 0.253 985 G HA3 -0.165 3.795 3.960 0.001 0.000 0.253 985 G C 0.584 175.464 174.900 -0.034 0.000 0.979 985 G CA 1.197 46.280 45.100 -0.029 0.000 0.641 985 G HN 2.148 nan 8.290 nan 0.000 0.530 986 T N -3.285 111.240 114.554 -0.048 0.000 2.910 986 T HA 0.627 4.977 4.350 0.001 0.000 0.279 986 T C 1.194 175.869 174.700 -0.042 0.000 0.989 986 T CA 0.247 62.315 62.100 -0.053 0.000 0.968 986 T CB 1.891 70.707 68.868 -0.087 0.000 1.135 986 T HN 0.880 nan 8.240 nan 0.000 0.562 987 V N 0.722 120.613 119.914 -0.038 0.000 3.592 987 V HA 0.347 4.468 4.120 0.001 0.000 0.272 987 V C 1.461 177.536 176.094 -0.031 0.000 1.228 987 V CA 0.481 62.766 62.300 -0.026 0.000 1.173 987 V CB -1.783 30.031 31.823 -0.016 0.000 0.873 987 V HN 1.119 nan 8.190 nan 0.000 0.476 988 A N 1.229 124.018 122.820 -0.051 0.000 2.598 988 A HA 0.346 4.666 4.320 0.001 0.000 0.239 988 A C 0.552 178.114 177.584 -0.037 0.000 1.032 988 A CA 1.203 53.205 52.037 -0.059 0.000 0.760 988 A CB -0.262 18.692 19.000 -0.077 0.000 0.946 988 A HN 1.293 nan 8.150 nan 0.000 0.512 989 S N 1.898 117.573 115.700 -0.041 0.000 2.616 989 S HA 0.625 5.096 4.470 0.001 0.000 0.276 989 S C -0.613 173.957 174.600 -0.051 0.000 1.159 989 S CA -0.154 58.029 58.200 -0.029 0.000 1.000 989 S CB 0.101 63.292 63.200 -0.016 0.000 1.117 989 S HN 1.703 nan 8.310 nan 0.000 0.464 990 I N -0.654 119.879 120.570 -0.062 0.000 3.279 990 I HA 0.961 5.132 4.170 0.001 0.000 0.315 990 I C -0.893 175.156 176.117 -0.113 0.000 1.225 990 I CA -1.061 60.157 61.300 -0.136 0.000 0.947 990 I CB 2.039 39.874 38.000 -0.275 0.000 1.293 990 I HN 0.757 nan 8.210 nan 0.000 0.468 991 S N 0.924 116.515 115.700 -0.182 0.000 2.595 991 S HA 0.757 5.228 4.470 0.001 0.000 0.281 991 S C -1.325 173.136 174.600 -0.231 0.000 1.117 991 S CA -0.623 57.531 58.200 -0.076 0.000 0.873 991 S CB 1.689 64.892 63.200 0.004 0.000 1.108 991 S HN 0.518 nan 8.310 nan 0.000 0.477 992 F N 0.809 120.808 119.950 0.082 0.000 2.458 992 F HA 0.569 5.096 4.527 -0.000 0.000 0.336 992 F C 0.576 176.514 175.800 0.231 0.000 1.114 992 F CA -0.415 57.687 58.000 0.171 0.000 0.987 992 F CB 1.879 41.007 39.000 0.213 0.000 1.130 992 F HN 0.634 nan 8.300 nan 0.000 0.458 993 E N 1.977 122.426 120.200 0.414 0.000 2.288 993 E HA 0.694 5.044 4.350 0.001 0.000 0.268 993 E C -1.453 175.383 176.600 0.393 0.000 0.885 993 E CA -1.029 55.564 56.400 0.323 0.000 0.767 993 E CB 3.127 32.969 29.700 0.237 0.000 1.220 993 E HN 0.250 nan 8.360 nan 0.000 0.427 994 V N 2.610 122.680 119.914 0.260 0.000 2.656 994 V HA 0.391 4.511 4.120 0.001 0.000 0.307 994 V C -1.281 174.796 176.094 -0.027 0.000 1.051 994 V CA -0.811 61.635 62.300 0.244 0.000 0.893 994 V CB 0.929 32.939 31.823 0.311 0.000 0.999 994 V HN 0.597 nan 8.190 nan 0.000 0.426 995 Y N 4.054 124.414 120.300 0.100 0.000 2.429 995 Y HA 0.725 5.275 4.550 0.000 0.000 0.342 995 Y C -0.191 175.732 175.900 0.039 0.000 1.004 995 Y CA -0.805 57.337 58.100 0.069 0.000 1.075 995 Y CB 2.021 40.510 38.460 0.049 0.000 1.214 995 Y HN 0.401 nan 8.280 nan 0.000 0.455 996 L N 3.518 124.839 121.223 0.163 0.000 2.349 996 L HA 0.358 4.698 4.340 0.001 0.000 0.278 996 L C -0.442 176.492 176.870 0.107 0.000 0.996 996 L CA -0.546 54.357 54.840 0.105 0.000 0.825 996 L CB 1.355 43.458 42.059 0.073 0.000 1.243 996 L HN 0.821 nan 8.230 nan 0.000 0.412 997 D N 1.538 121.988 120.400 0.084 0.000 3.574 997 D HA -0.310 4.331 4.640 0.001 0.000 0.153 997 D C 0.336 176.698 176.300 0.103 0.000 0.965 997 D CA 1.658 55.700 54.000 0.070 0.000 1.047 997 D CB -0.240 40.590 40.800 0.049 0.000 0.492 997 D HN 0.603 nan 8.370 nan 0.000 0.492 998 N N 2.409 121.166 118.700 0.094 0.000 2.376 998 N HA 0.115 4.856 4.740 0.001 0.000 0.249 998 N C -0.457 175.154 175.510 0.169 0.000 1.140 998 N CA 0.173 53.288 53.050 0.110 0.000 0.870 998 N CB 0.368 38.890 38.487 0.058 0.000 1.124 998 N HN 0.548 nan 8.380 nan 0.000 0.505 999 E N -0.857 119.467 120.200 0.206 0.000 2.340 999 E HA 0.316 4.666 4.350 0.001 0.000 0.273 999 E C -0.974 175.682 176.600 0.094 0.000 0.891 999 E CA -0.954 55.554 56.400 0.181 0.000 0.757 999 E CB 2.052 31.803 29.700 0.085 0.000 1.231 999 E HN -0.196 nan 8.360 nan 0.000 0.439 1000 K N 1.715 122.043 120.400 -0.120 0.000 2.368 1000 K HA 0.110 4.430 4.320 0.001 0.000 0.282 1000 K C 0.611 177.081 176.600 -0.217 0.000 1.035 1000 K CA 0.126 56.068 56.287 -0.574 0.000 0.973 1000 K CB 0.977 33.131 32.500 -0.577 0.000 0.957 1000 K HN 0.550 nan 8.250 nan 0.000 0.474 1001 V N 2.028 121.847 119.914 -0.158 0.000 3.604 1001 V HA 0.391 4.511 4.120 0.001 0.000 0.277 1001 V C -0.234 175.925 176.094 0.108 0.000 1.399 1001 V CA -0.203 62.100 62.300 0.005 0.000 1.034 1001 V CB -0.298 31.566 31.823 0.067 0.000 0.824 1001 V HN 0.636 nan 8.190 nan 0.000 0.439 1002 F N 0.880 120.776 119.950 -0.090 0.000 2.608 1002 F HA 0.765 5.294 4.527 0.004 0.000 0.309 1002 F C -2.005 173.775 175.800 -0.032 0.000 1.103 1002 F CA -0.659 57.321 58.000 -0.034 0.000 0.954 1002 F CB 2.125 41.136 39.000 0.018 0.000 1.267 1002 F HN 0.000 nan 8.300 nan 0.000 0.444 1003 D N 2.413 122.304 120.400 -0.848 0.000 2.616 1003 D HA 0.186 4.827 4.640 0.001 0.000 0.238 1003 D C 0.239 176.085 176.300 -0.756 0.000 1.354 1003 D CA 0.092 53.772 54.000 -0.532 0.000 0.970 1003 D CB 2.065 42.706 40.800 -0.265 0.000 1.369 1003 D HN 0.531 nan 8.370 nan 0.000 0.585 1004 S N 1.967 117.424 115.700 -0.406 0.000 2.453 1004 S HA 0.243 4.713 4.470 0.001 0.000 0.231 1004 S C 1.365 175.924 174.600 -0.068 0.000 1.005 1004 S CA 0.713 58.823 58.200 -0.150 0.000 0.949 1004 S CB -0.459 62.910 63.200 0.281 0.000 0.774 1004 S HN 0.986 nan 8.310 nan 0.000 0.510 1005 G N 1.275 110.040 108.800 -0.059 0.000 2.749 1005 G HA2 -0.205 3.755 3.960 0.001 0.000 0.242 1005 G HA3 -0.205 3.755 3.960 0.001 0.000 0.242 1005 G C -0.460 174.458 174.900 0.030 0.000 1.364 1005 G CA -0.254 44.835 45.100 -0.017 0.000 0.888 1005 G HN 0.997 nan 8.290 nan 0.000 0.566 1006 L N 0.221 121.457 121.223 0.021 0.000 2.499 1006 L HA 0.644 4.985 4.340 0.001 0.000 0.273 1006 L C 0.754 177.654 176.870 0.050 0.000 1.195 1006 L CA 0.758 55.615 54.840 0.028 0.000 0.882 1006 L CB 0.232 42.299 42.059 0.015 0.000 1.133 1006 L HN 0.570 nan 8.230 nan 0.000 0.483 1007 M N 5.155 124.793 119.600 0.064 0.000 2.259 1007 M HA 0.413 4.893 4.480 0.001 0.000 0.304 1007 M C -0.083 176.246 176.300 0.049 0.000 1.019 1007 M CA -0.623 54.727 55.300 0.082 0.000 0.922 1007 M CB 2.010 34.710 32.600 0.166 0.000 1.600 1007 M HN 0.766 nan 8.290 nan 0.000 0.433 1008 T N -1.184 113.392 114.554 0.036 0.000 2.889 1008 T HA 0.541 4.891 4.350 0.001 0.000 0.278 1008 T C 1.245 175.956 174.700 0.019 0.000 0.995 1008 T CA -0.217 61.893 62.100 0.017 0.000 0.966 1008 T CB 1.168 70.041 68.868 0.008 0.000 1.237 1008 T HN 0.775 nan 8.240 nan 0.000 0.591 1009 G N -0.214 108.587 108.800 0.002 0.000 2.462 1009 G HA2 -0.114 3.847 3.960 0.001 0.000 0.220 1009 G HA3 -0.114 3.847 3.960 0.001 0.000 0.220 1009 G C 0.768 175.672 174.900 0.008 0.000 1.121 1009 G CA 0.644 45.743 45.100 -0.002 0.000 0.758 1009 G HN 0.751 nan 8.290 nan 0.000 0.559 1010 D N -0.168 120.238 120.400 0.010 0.000 2.369 1010 D HA 0.118 4.759 4.640 0.001 0.000 0.211 1010 D C 0.598 176.910 176.300 0.021 0.000 1.077 1010 D CA 0.167 54.175 54.000 0.012 0.000 0.842 1010 D CB 0.305 41.109 40.800 0.007 0.000 0.947 1010 D HN 0.059 nan 8.370 nan 0.000 0.509 1011 T N 1.233 115.805 114.554 0.030 0.000 2.814 1011 T HA 0.154 4.504 4.350 0.001 0.000 0.297 1011 T C 0.591 175.318 174.700 0.047 0.000 0.956 1011 T CA -0.083 62.041 62.100 0.040 0.000 1.123 1011 T CB 0.994 69.893 68.868 0.053 0.000 0.902 1011 T HN -0.078 nan 8.240 nan 0.000 0.528 1012 T N 4.672 119.253 114.554 0.045 0.000 2.934 1012 T HA 0.064 4.415 4.350 0.001 0.000 0.306 1012 T C 0.950 175.691 174.700 0.069 0.000 1.042 1012 T CA -0.406 61.724 62.100 0.051 0.000 1.145 1012 T CB 0.249 69.146 68.868 0.048 0.000 0.982 1012 T HN 0.689 nan 8.240 nan 0.000 0.544 1013 Q N 2.216 122.061 119.800 0.075 0.000 2.414 1013 Q HA 0.151 4.491 4.340 0.001 0.000 0.288 1013 Q C -0.644 175.440 176.000 0.139 0.000 1.086 1013 Q CA 0.144 56.003 55.803 0.093 0.000 0.943 1013 Q CB 0.481 29.294 28.738 0.125 0.000 1.282 1013 Q HN 0.477 nan 8.270 nan 0.000 0.438 1014 K N 1.053 121.519 120.400 0.111 0.000 2.259 1014 K HA 0.307 4.627 4.320 0.001 0.000 0.252 1014 K C -1.243 175.373 176.600 0.026 0.000 0.936 1014 K CA -0.913 55.449 56.287 0.125 0.000 0.810 1014 K CB 1.429 34.040 32.500 0.185 0.000 1.143 1014 K HN 0.548 nan 8.250 nan 0.000 0.427 1015 H N 0.879 119.849 119.070 -0.167 0.000 2.473 1015 H HA 0.374 4.930 4.556 0.000 0.000 0.327 1015 H C -1.188 173.825 175.328 -0.525 0.000 1.105 1015 H CA -0.457 55.247 56.048 -0.573 0.000 1.280 1015 H CB 0.910 30.337 29.762 -0.560 0.000 1.450 1015 H HN 0.171 nan 8.280 nan 0.000 0.492 1016 V N 5.955 125.124 119.914 -1.242 0.000 2.495 1016 V HA 0.323 4.444 4.120 0.001 0.000 0.298 1016 V C -0.332 175.104 176.094 -1.096 0.000 1.031 1016 V CA -0.856 60.780 62.300 -1.107 0.000 0.871 1016 V CB 1.347 32.471 31.823 -1.165 0.000 0.988 1016 V HN 0.790 nan 8.190 nan 0.000 0.432 1017 K N 4.488 124.516 120.400 -0.619 0.000 2.740 1017 K HA 0.611 4.931 4.320 0.001 0.000 0.246 1017 K C -1.400 175.135 176.600 -0.110 0.000 1.021 1017 K CA -0.426 55.611 56.287 -0.416 0.000 1.021 1017 K CB 1.805 34.068 32.500 -0.395 0.000 1.233 1017 K HN 0.630 nan 8.250 nan 0.000 0.497 1018 V N 0.929 120.868 119.914 0.041 0.000 2.680 1018 V HA 0.736 4.856 4.120 0.001 0.000 0.309 1018 V C -2.682 173.585 176.094 0.288 0.000 1.052 1018 V CA -2.500 59.907 62.300 0.177 0.000 0.908 1018 V CB 1.325 33.240 31.823 0.154 0.000 1.001 1018 V HN 0.567 nan 8.190 nan 0.000 0.431 1019 P HA 0.386 nan 4.420 nan 0.000 0.280 1019 P C 0.426 177.728 177.300 0.002 0.000 1.244 1019 P CA -0.174 62.934 63.100 0.013 0.000 0.784 1019 P CB 1.389 33.085 31.700 -0.007 0.000 0.913 1020 I N -1.247 119.291 120.570 -0.053 0.000 4.154 1020 I HA 0.392 4.562 4.170 0.001 0.000 0.334 1020 I C 0.637 176.734 176.117 -0.032 0.000 1.371 1020 I CA -0.619 60.680 61.300 -0.003 0.000 1.110 1020 I CB 0.231 38.259 38.000 0.046 0.000 1.085 1020 I HN 0.061 nan 8.210 nan 0.000 0.398 1021 A N 1.902 124.675 122.820 -0.078 0.000 2.546 1021 A HA 0.421 4.741 4.320 0.001 0.000 0.243 1021 A C 1.542 179.098 177.584 -0.046 0.000 1.063 1021 A CA 0.894 52.886 52.037 -0.074 0.000 0.757 1021 A CB -0.624 18.318 19.000 -0.097 0.000 0.991 1021 A HN 1.192 nan 8.150 nan 0.000 0.503 1022 G N 1.624 110.397 108.800 -0.045 0.000 2.179 1022 G HA2 -0.204 3.756 3.960 0.001 0.000 0.260 1022 G HA3 -0.204 3.756 3.960 0.001 0.000 0.260 1022 G C 0.210 175.099 174.900 -0.019 0.000 0.977 1022 G CA 0.658 45.738 45.100 -0.033 0.000 0.641 1022 G HN 0.759 nan 8.290 nan 0.000 0.533 1023 K N 0.024 120.416 120.400 -0.012 0.000 2.123 1023 K HA 0.532 4.852 4.320 0.001 0.000 0.248 1023 K C 0.634 177.236 176.600 0.003 0.000 0.969 1023 K CA -0.943 55.346 56.287 0.003 0.000 0.882 1023 K CB 1.014 33.523 32.500 0.015 0.000 1.080 1023 K HN 0.066 nan 8.250 nan 0.000 0.441 1024 N N 0.080 118.786 118.700 0.010 0.000 2.348 1024 N HA 0.036 4.776 4.740 0.001 0.000 0.183 1024 N C -0.506 175.018 175.510 0.023 0.000 1.094 1024 N CA 0.406 53.463 53.050 0.011 0.000 0.885 1024 N CB 0.833 39.325 38.487 0.008 0.000 1.065 1024 N HN 0.451 nan 8.380 nan 0.000 0.472 1025 T N 1.161 115.732 114.554 0.028 0.000 2.971 1025 T HA 0.403 4.753 4.350 0.001 0.000 0.304 1025 T C -1.301 173.421 174.700 0.036 0.000 1.038 1025 T CA -0.552 61.569 62.100 0.035 0.000 1.007 1025 T CB 2.438 71.322 68.868 0.027 0.000 1.055 1025 T HN -0.088 nan 8.240 nan 0.000 0.451 1026 L N 2.944 124.187 121.223 0.033 0.000 2.313 1026 L HA 0.766 5.107 4.340 0.001 0.000 0.283 1026 L C -0.559 176.325 176.870 0.023 0.000 1.013 1026 L CA -0.359 54.473 54.840 -0.013 0.000 0.816 1026 L CB 1.174 43.151 42.059 -0.136 0.000 1.236 1026 L HN 0.604 nan 8.230 nan 0.000 0.419 1027 K N 5.712 126.138 120.400 0.045 0.000 2.426 1027 K HA 0.609 4.930 4.320 0.001 0.000 0.254 1027 K C -1.808 174.856 176.600 0.107 0.000 0.936 1027 K CA -0.589 55.730 56.287 0.053 0.000 0.801 1027 K CB 1.182 33.706 32.500 0.040 0.000 1.139 1027 K HN 0.725 nan 8.250 nan 0.000 0.424 1028 L N 4.202 125.443 121.223 0.031 0.000 2.317 1028 L HA 0.583 4.923 4.340 0.001 0.000 0.281 1028 L C -0.765 176.195 176.870 0.149 0.000 1.024 1028 L CA -1.268 53.622 54.840 0.082 0.000 0.810 1028 L CB 1.806 43.728 42.059 -0.227 0.000 1.240 1028 L HN 0.330 nan 8.230 nan 0.000 0.427 1029 V N 3.537 123.624 119.914 0.287 0.000 2.638 1029 V HA 0.435 4.555 4.120 0.001 0.000 0.306 1029 V C -0.329 175.827 176.094 0.104 0.000 1.052 1029 V CA -0.648 61.733 62.300 0.134 0.000 0.885 1029 V CB 2.478 34.395 31.823 0.157 0.000 0.999 1029 V HN 0.431 nan 8.190 nan 0.000 0.424 1030 V N 4.818 124.659 119.914 -0.122 0.000 2.350 1030 V HA 0.476 4.596 4.120 0.001 0.000 0.285 1030 V C 0.056 175.941 176.094 -0.348 0.000 1.014 1030 V CA -0.850 61.257 62.300 -0.323 0.000 0.831 1030 V CB 1.331 32.935 31.823 -0.366 0.000 1.000 1030 V HN 0.831 nan 8.190 nan 0.000 0.433 1031 K N 2.330 122.587 120.400 -0.239 0.000 2.132 1031 K HA 0.392 4.712 4.320 0.001 0.000 0.241 1031 K C 0.324 176.888 176.600 -0.060 0.000 1.000 1031 K CA -0.627 55.623 56.287 -0.063 0.000 0.911 1031 K CB 1.039 33.560 32.500 0.034 0.000 1.093 1031 K HN 0.779 nan 8.250 nan 0.000 0.460 1032 D N -0.333 120.087 120.400 0.034 0.000 2.336 1032 D HA 0.075 4.715 4.640 0.001 0.000 0.228 1032 D C 0.862 177.160 176.300 -0.002 0.000 1.120 1032 D CA 0.098 54.106 54.000 0.014 0.000 0.839 1032 D CB 0.036 40.874 40.800 0.064 0.000 0.932 1032 D HN 0.791 nan 8.370 nan 0.000 0.509 1033 G N -0.178 108.616 108.800 -0.011 0.000 2.168 1033 G HA2 -0.210 3.751 3.960 0.001 0.000 0.263 1033 G HA3 -0.210 3.751 3.960 0.001 0.000 0.263 1033 G C 1.218 176.121 174.900 0.005 0.000 0.977 1033 G CA 0.468 45.563 45.100 -0.008 0.000 0.659 1033 G HN 1.424 nan 8.290 nan 0.000 0.533 1034 G N -0.714 108.094 108.800 0.014 0.000 2.159 1034 G HA2 -0.087 3.874 3.960 0.001 0.000 0.256 1034 G HA3 -0.087 3.874 3.960 0.001 0.000 0.256 1034 G C 0.661 175.568 174.900 0.012 0.000 0.977 1034 G CA 1.391 46.499 45.100 0.014 0.000 0.652 1034 G HN 1.529 nan 8.290 nan 0.000 0.531 1035 D N 0.027 120.435 120.400 0.012 0.000 2.949 1035 D HA 0.518 5.158 4.640 0.001 0.000 0.247 1035 D C 1.257 177.568 176.300 0.018 0.000 1.552 1035 D CA 1.150 55.157 54.000 0.012 0.000 1.231 1035 D CB -0.468 40.337 40.800 0.008 0.000 0.990 1035 D HN 1.088 nan 8.370 nan 0.000 0.270 1036 S N -0.924 114.790 115.700 0.024 0.000 2.685 1036 S HA 0.427 4.897 4.470 0.001 0.000 0.282 1036 S C 0.630 175.262 174.600 0.054 0.000 1.159 1036 S CA -0.644 57.579 58.200 0.037 0.000 0.833 1036 S CB 0.919 64.141 63.200 0.035 0.000 1.151 1036 S HN 0.502 nan 8.310 nan 0.000 0.485 1037 I N -0.714 119.910 120.570 0.089 0.000 3.646 1037 I HA 0.384 4.554 4.170 0.001 0.000 0.301 1037 I C 0.949 177.175 176.117 0.183 0.000 1.276 1037 I CA -0.419 60.970 61.300 0.148 0.000 1.254 1037 I CB -1.115 37.029 38.000 0.241 0.000 1.020 1037 I HN 0.669 nan 8.210 nan 0.000 0.473 1038 G N 0.793 109.659 108.800 0.109 0.000 2.254 1038 G HA2 0.209 4.169 3.960 0.001 0.000 0.253 1038 G HA3 0.209 4.169 3.960 0.001 0.000 0.253 1038 G C 0.691 175.626 174.900 0.058 0.000 1.246 1038 G CA 0.410 45.568 45.100 0.097 0.000 0.946 1038 G HN 0.466 nan 8.290 nan 0.000 0.474 1039 S N 1.138 116.894 115.700 0.093 0.000 3.228 1039 S HA -0.163 4.308 4.470 0.001 0.000 0.282 1039 S C 0.517 175.061 174.600 -0.093 0.000 1.286 1039 S CA 1.035 59.212 58.200 -0.039 0.000 1.066 1039 S CB -0.942 62.196 63.200 -0.104 0.000 1.277 1039 S HN 0.779 nan 8.310 nan 0.000 0.661 1040 D N 2.078 122.368 120.400 -0.183 0.000 2.934 1040 D HA 0.114 4.755 4.640 0.001 0.000 0.237 1040 D C 0.345 176.369 176.300 -0.460 0.000 1.158 1040 D CA 0.187 53.996 54.000 -0.319 0.000 0.971 1040 D CB -0.369 40.279 40.800 -0.253 0.000 1.123 1040 D HN 0.636 nan 8.370 nan 0.000 0.467 1041 H N 0.118 118.943 119.070 -0.410 0.000 2.864 1041 H HA 0.404 4.961 4.556 0.000 0.000 0.281 1041 H C 0.911 176.183 175.328 -0.093 0.000 1.093 1041 H CA -0.551 55.369 56.048 -0.213 0.000 1.453 1041 H CB 0.973 30.698 29.762 -0.062 0.000 1.462 1041 H HN 0.142 nan 8.280 nan 0.000 0.480 1042 G N 2.160 110.982 108.800 0.037 0.000 2.416 1042 G HA2 0.374 4.334 3.960 0.001 0.000 0.324 1042 G HA3 0.374 4.334 3.960 0.001 0.000 0.324 1042 G C -0.730 174.268 174.900 0.162 0.000 1.194 1042 G CA -0.443 44.718 45.100 0.102 0.000 0.922 1042 G HN 0.463 nan 8.290 nan 0.000 0.467 1043 S N 0.181 115.961 115.700 0.134 0.000 2.513 1043 S HA 0.585 5.055 4.470 0.001 0.000 0.299 1043 S C -1.184 173.308 174.600 -0.180 0.000 1.087 1043 S CA -0.415 57.826 58.200 0.068 0.000 1.012 1043 S CB 1.235 64.486 63.200 0.086 0.000 1.044 1043 S HN 0.431 nan 8.310 nan 0.000 0.485 1044 F N 1.835 121.816 119.950 0.051 0.000 2.293 1044 F HA 0.440 4.968 4.527 0.001 0.000 0.370 1044 F C 1.121 176.840 175.800 -0.134 0.000 1.090 1044 F CA -0.606 57.364 58.000 -0.049 0.000 1.133 1044 F CB 0.821 39.874 39.000 0.089 0.000 1.360 1044 F HN 0.672 nan 8.300 nan 0.000 0.489 1045 G N 1.346 109.980 108.800 -0.277 0.000 2.370 1045 G HA2 0.304 4.264 3.960 0.001 0.000 0.272 1045 G HA3 0.304 4.264 3.960 0.001 0.000 0.272 1045 G C 0.072 174.829 174.900 -0.238 0.000 1.208 1045 G CA -0.209 44.456 45.100 -0.724 0.000 0.856 1045 G HN 0.802 nan 8.290 nan 0.000 0.500 1046 D N -0.333 120.121 120.400 0.091 0.000 2.945 1046 D HA -0.157 4.484 4.640 0.001 0.000 0.225 1046 D C 1.007 177.458 176.300 0.253 0.000 1.158 1046 D CA 1.100 55.297 54.000 0.329 0.000 0.805 1046 D CB -1.141 39.948 40.800 0.483 0.000 1.098 1046 D HN 0.888 nan 8.370 nan 0.000 0.426 1047 A N 0.984 123.923 122.820 0.198 0.000 2.524 1047 A HA 0.420 4.740 4.320 0.001 0.000 0.250 1047 A C 0.690 178.367 177.584 0.155 0.000 1.078 1047 A CA 1.100 53.225 52.037 0.146 0.000 0.761 1047 A CB 0.328 19.481 19.000 0.255 0.000 1.012 1047 A HN 0.413 nan 8.150 nan 0.000 0.500 1048 K N 2.075 122.483 120.400 0.015 0.000 2.607 1048 K HA 0.585 4.905 4.320 0.001 0.000 0.287 1048 K C -1.795 174.760 176.600 -0.076 0.000 0.996 1048 K CA -0.930 55.283 56.287 -0.123 0.000 0.876 1048 K CB 0.840 33.091 32.500 -0.416 0.000 1.496 1048 K HN 0.409 nan 8.250 nan 0.000 0.415 1049 L N 1.161 122.250 121.223 -0.224 0.000 2.307 1049 L HA 0.578 4.918 4.340 0.001 0.000 0.282 1049 L C 0.107 176.727 176.870 -0.416 0.000 1.051 1049 L CA -0.502 54.179 54.840 -0.265 0.000 0.804 1049 L CB 1.616 43.399 42.059 -0.461 0.000 1.197 1049 L HN 0.921 nan 8.230 nan 0.000 0.431 1050 T N 0.000 114.502 114.554 -0.087 0.000 3.816 1050 T HA 0.000 4.350 4.350 0.001 0.000 0.228 1050 T CA 0.000 62.139 62.100 0.066 0.000 1.349 1050 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 1050 T HN 0.000 nan 8.240 nan 0.000 0.658