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 3ga3_1_A DATA FIRST_RESID 893 DATA SEQUENCE AKHYKNNPSL ITFLCKNCSV LACSGEDIHV IEKMHHVNMT PEFKELYIVR DATA SEQUENCE ENKALQKKCA DYQINGEIIC KCGQAWGTMM VHKGLDLPCL KIRNFVVVFK DATA SEQUENCE NNSTKKQYKK WVELPITFPN LDYSELEHHH HHH 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 893 A HA 0.000 nan 4.320 nan 0.000 0.244 893 A C 0.000 177.174 177.584 -0.683 0.000 1.274 893 A CA 0.000 51.234 52.037 -1.339 0.000 0.836 893 A CB 0.000 18.581 19.000 -0.699 0.000 0.831 894 K N -0.116 120.011 120.400 -0.456 0.000 2.280 894 K HA -0.097 4.255 4.320 0.053 0.000 0.202 894 K C 0.905 177.231 176.600 -0.457 0.000 1.047 894 K CA 1.626 57.662 56.287 -0.418 0.000 0.942 894 K CB -0.359 31.871 32.500 -0.450 0.000 0.739 894 K HN 0.548 nan 8.250 nan 0.000 0.457 895 H N -0.541 118.522 119.070 -0.011 0.000 2.549 895 H HA 0.135 4.723 4.556 0.053 0.000 0.279 895 H C -0.170 175.290 175.328 0.220 0.000 1.018 895 H CA -0.428 55.674 56.048 0.091 0.000 1.175 895 H CB -0.038 29.776 29.762 0.088 0.000 1.485 895 H HN 0.062 nan 8.280 nan 0.000 0.543 896 Y N 1.824 122.147 120.300 0.038 0.000 2.385 896 Y HA 0.087 4.668 4.550 0.052 0.000 0.346 896 Y C 1.103 177.000 175.900 -0.005 0.000 1.270 896 Y CA -0.397 57.714 58.100 0.017 0.000 1.472 896 Y CB 0.521 38.972 38.460 -0.014 0.000 1.354 896 Y HN -0.140 nan 8.280 nan 0.000 0.611 897 K N 1.579 122.050 120.400 0.118 0.000 2.227 897 K HA 0.154 4.506 4.320 0.053 0.000 0.280 897 K C -0.022 176.562 176.600 -0.027 0.000 1.041 897 K CA -0.387 55.921 56.287 0.035 0.000 0.905 897 K CB 0.289 32.799 32.500 0.016 0.000 1.068 897 K HN 0.665 nan 8.250 nan 0.000 0.470 898 N N 2.162 120.841 118.700 -0.034 0.000 3.052 898 N HA -0.031 4.741 4.740 0.053 0.000 0.302 898 N C -0.747 174.704 175.510 -0.098 0.000 1.332 898 N CA -0.336 52.666 53.050 -0.080 0.000 1.129 898 N CB 0.042 38.498 38.487 -0.052 0.000 1.436 898 N HN 0.454 nan 8.380 nan 0.000 0.536 899 N N 0.890 119.518 118.700 -0.121 0.000 2.790 899 N HA 0.223 4.995 4.740 0.053 0.000 0.256 899 N C -2.153 173.267 175.510 -0.149 0.000 1.409 899 N CA -1.979 51.010 53.050 -0.103 0.000 0.799 899 N CB 1.096 39.549 38.487 -0.057 0.000 1.170 899 N HN 0.060 nan 8.380 nan 0.000 0.507 900 P HA -0.131 nan 4.420 nan 0.000 0.222 900 P C 1.375 178.628 177.300 -0.078 0.000 1.147 900 P CA 0.931 63.928 63.100 -0.172 0.000 0.790 900 P CB 0.186 31.844 31.700 -0.069 0.000 0.780 901 S N -0.950 114.711 115.700 -0.065 0.000 2.500 901 S HA -0.099 4.403 4.470 0.053 0.000 0.239 901 S C 1.713 176.271 174.600 -0.069 0.000 0.989 901 S CA 0.801 58.972 58.200 -0.047 0.000 0.951 901 S CB -1.518 61.662 63.200 -0.033 0.000 0.759 901 S HN 0.132 nan 8.310 nan 0.000 0.523 902 L N 1.049 122.214 121.223 -0.097 0.000 2.376 902 L HA 0.280 4.652 4.340 0.053 0.000 0.219 902 L C 1.030 177.769 176.870 -0.218 0.000 1.133 902 L CA 0.450 55.230 54.840 -0.100 0.000 0.816 902 L CB -0.542 41.489 42.059 -0.047 0.000 0.933 902 L HN 0.560 nan 8.230 nan 0.000 0.449 903 I N -3.597 116.787 120.570 -0.309 0.000 2.846 903 I HA 0.625 4.827 4.170 0.053 0.000 0.307 903 I C -0.350 175.562 176.117 -0.342 0.000 1.053 903 I CA -0.540 60.466 61.300 -0.491 0.000 1.050 903 I CB 2.250 39.754 38.000 -0.826 0.000 1.239 903 I HN -0.196 nan 8.210 nan 0.000 0.439 904 T N 0.241 114.549 114.554 -0.410 0.000 2.900 904 T HA 0.663 5.045 4.350 0.053 0.000 0.295 904 T C -1.025 173.414 174.700 -0.436 0.000 1.044 904 T CA -0.505 61.446 62.100 -0.249 0.000 0.995 904 T CB 1.557 70.368 68.868 -0.095 0.000 1.072 904 T HN 0.409 nan 8.240 nan 0.000 0.473 905 F N 1.415 121.298 119.950 -0.112 0.000 2.444 905 F HA 0.633 5.198 4.527 0.063 0.000 0.342 905 F C -0.096 175.705 175.800 0.002 0.000 1.121 905 F CA -1.143 56.779 58.000 -0.130 0.000 0.997 905 F CB 1.495 40.234 39.000 -0.434 0.000 1.130 905 F HN 0.362 nan 8.300 nan 0.000 0.454 906 L N 2.911 124.284 121.223 0.250 0.000 2.334 906 L HA 0.441 4.813 4.340 0.053 0.000 0.276 906 L C -0.166 176.923 176.870 0.366 0.000 1.014 906 L CA -1.050 53.948 54.840 0.263 0.000 0.815 906 L CB 1.790 43.946 42.059 0.163 0.000 1.268 906 L HN 0.662 nan 8.230 nan 0.000 0.428 907 C N 2.934 122.458 119.300 0.373 0.000 2.596 907 C HA 0.000 4.492 4.460 0.053 0.000 0.414 907 C C 1.900 177.001 174.990 0.185 0.000 1.396 907 C CA -0.396 58.829 59.018 0.346 0.000 1.698 907 C CB -0.218 27.855 27.740 0.555 0.000 2.572 907 C HN 1.020 nan 8.230 nan 0.000 0.604 908 K N 3.951 124.393 120.400 0.070 0.000 2.283 908 K HA -0.166 4.186 4.320 0.053 0.000 0.202 908 K C 1.429 178.063 176.600 0.056 0.000 1.048 908 K CA 2.201 58.517 56.287 0.050 0.000 0.948 908 K CB -0.208 32.290 32.500 -0.003 0.000 0.742 908 K HN 0.753 nan 8.250 nan 0.000 0.458 909 N N 0.875 119.620 118.700 0.074 0.000 2.258 909 N HA -0.086 4.686 4.740 0.053 0.000 0.183 909 N C 1.788 177.338 175.510 0.066 0.000 1.029 909 N CA 1.420 54.504 53.050 0.056 0.000 0.857 909 N CB 0.124 38.636 38.487 0.041 0.000 1.008 909 N HN 0.494 nan 8.380 nan 0.000 0.433 910 C N -1.717 117.641 119.300 0.097 0.000 2.906 910 C HA 0.544 5.036 4.460 0.053 0.000 0.274 910 C C 0.986 176.041 174.990 0.109 0.000 1.257 910 C CA 0.015 59.087 59.018 0.090 0.000 1.695 910 C CB -0.733 27.057 27.740 0.083 0.000 1.958 910 C HN 0.321 nan 8.230 nan 0.000 0.619 911 S N -0.617 115.163 115.700 0.134 0.000 3.127 911 S HA -0.182 4.320 4.470 0.053 0.000 0.281 911 S C 0.198 174.893 174.600 0.159 0.000 1.293 911 S CA 0.788 59.068 58.200 0.133 0.000 1.156 911 S CB -2.242 61.012 63.200 0.090 0.000 1.389 911 S HN 1.188 nan 8.310 nan 0.000 0.672 912 V N 1.948 121.983 119.914 0.202 0.000 2.843 912 V HA 0.372 4.524 4.120 0.053 0.000 0.305 912 V C 0.526 176.774 176.094 0.256 0.000 1.065 912 V CA -0.240 62.190 62.300 0.216 0.000 1.116 912 V CB 1.087 33.054 31.823 0.240 0.000 0.968 912 V HN 0.425 nan 8.190 nan 0.000 0.487 913 L N 6.982 128.331 121.223 0.209 0.000 2.477 913 L HA 0.392 4.764 4.340 0.053 0.000 0.272 913 L C 0.972 178.005 176.870 0.273 0.000 1.157 913 L CA 1.384 56.345 54.840 0.202 0.000 0.889 913 L CB 0.547 42.695 42.059 0.148 0.000 1.158 913 L HN 0.800 nan 8.230 nan 0.000 0.473 914 A N 4.893 127.867 122.820 0.257 0.000 1.871 914 A HA 0.303 4.655 4.320 0.053 0.000 0.211 914 A C 0.770 178.511 177.584 0.261 0.000 1.207 914 A CA 0.924 53.117 52.037 0.259 0.000 0.620 914 A CB -0.388 18.553 19.000 -0.099 0.000 0.860 914 A HN 1.027 nan 8.150 nan 0.000 0.450 915 C N -3.591 115.778 119.300 0.115 0.000 3.231 915 C HA 0.651 5.143 4.460 0.053 0.000 0.343 915 C C -0.095 174.962 174.990 0.112 0.000 1.349 915 C CA -0.379 58.677 59.018 0.063 0.000 1.209 915 C CB 0.600 28.235 27.740 -0.173 0.000 1.475 915 C HN 0.652 nan 8.230 nan 0.000 0.460 916 S N 0.068 115.814 115.700 0.076 0.000 2.601 916 S HA 0.532 5.033 4.470 0.053 0.000 0.271 916 S C 1.407 176.096 174.600 0.147 0.000 1.305 916 S CA 0.559 58.810 58.200 0.085 0.000 1.022 916 S CB 1.001 64.225 63.200 0.040 0.000 0.940 916 S HN 2.120 nan 8.310 nan 0.000 0.525 917 G N 1.816 110.735 108.800 0.199 0.000 2.462 917 G HA2 -0.134 3.858 3.960 0.053 0.000 0.220 917 G HA3 -0.134 3.858 3.960 0.053 0.000 0.220 917 G C 1.034 176.057 174.900 0.204 0.000 1.121 917 G CA 0.572 45.892 45.100 0.366 0.000 0.758 917 G HN 0.881 nan 8.290 nan 0.000 0.559 918 E N 0.573 120.816 120.200 0.071 0.000 2.338 918 E HA -0.073 4.309 4.350 0.053 0.000 0.197 918 E C 0.919 177.491 176.600 -0.047 0.000 1.007 918 E CA 0.731 57.134 56.400 0.006 0.000 0.849 918 E CB 0.064 29.759 29.700 -0.008 0.000 0.774 918 E HN 0.348 nan 8.360 nan 0.000 0.506 919 D N 0.090 120.455 120.400 -0.059 0.000 2.340 919 D HA 0.061 4.733 4.640 0.053 0.000 0.217 919 D C 0.275 176.447 176.300 -0.214 0.000 1.081 919 D CA 0.200 54.132 54.000 -0.113 0.000 0.842 919 D CB 0.515 41.252 40.800 -0.104 0.000 0.934 919 D HN 0.058 nan 8.370 nan 0.000 0.511 920 I N 0.831 121.242 120.570 -0.265 0.000 2.428 920 I HA 0.225 4.427 4.170 0.053 0.000 0.296 920 I C 0.112 175.938 176.117 -0.485 0.000 0.985 920 I CA -0.343 60.693 61.300 -0.440 0.000 1.260 920 I CB 0.915 38.491 38.000 -0.707 0.000 1.389 920 I HN -0.130 nan 8.210 nan 0.000 0.484 921 H N 2.816 121.639 119.070 -0.411 0.000 2.690 921 H HA 0.561 5.147 4.556 0.050 0.000 0.368 921 H C -0.681 174.319 175.328 -0.548 0.000 1.150 921 H CA -0.525 55.303 56.048 -0.366 0.000 1.174 921 H CB 2.264 31.840 29.762 -0.310 0.000 1.684 921 H HN 0.224 nan 8.280 nan 0.000 0.538 922 V N 3.955 123.621 119.914 -0.414 0.000 2.481 922 V HA 0.222 4.374 4.120 0.053 0.000 0.286 922 V C -0.255 175.606 176.094 -0.389 0.000 1.042 922 V CA -0.623 61.282 62.300 -0.657 0.000 0.928 922 V CB 1.235 32.647 31.823 -0.686 0.000 0.986 922 V HN 0.546 nan 8.190 nan 0.000 0.462 923 I N 3.641 123.988 120.570 -0.372 0.000 2.362 923 I HA 0.360 4.562 4.170 0.053 0.000 0.289 923 I C 0.636 176.511 176.117 -0.403 0.000 0.994 923 I CA -0.662 60.459 61.300 -0.297 0.000 1.158 923 I CB 0.684 38.602 38.000 -0.137 0.000 1.315 923 I HN 0.860 nan 8.210 nan 0.000 0.451 924 E N 4.836 124.744 120.200 -0.487 0.000 2.360 924 E HA -0.295 4.087 4.350 0.053 0.000 0.238 924 E C 0.077 176.459 176.600 -0.364 0.000 1.186 924 E CA 0.835 56.922 56.400 -0.523 0.000 0.719 924 E CB -1.115 27.996 29.700 -0.981 0.000 1.236 924 E HN 0.618 nan 8.360 nan 0.000 0.386 925 K N -2.432 117.784 120.400 -0.306 0.000 3.193 925 K HA -0.269 4.082 4.320 0.053 0.000 0.294 925 K C 0.737 177.186 176.600 -0.252 0.000 1.185 925 K CA 2.005 58.151 56.287 -0.235 0.000 0.866 925 K CB -1.484 30.924 32.500 -0.152 0.000 1.227 925 K HN 0.564 nan 8.250 nan 0.000 0.467 926 M N -1.889 117.469 119.600 -0.403 0.000 2.199 926 M HA 0.103 4.615 4.480 0.053 0.000 0.191 926 M C -0.123 175.924 176.300 -0.422 0.000 1.744 926 M CA -0.124 54.922 55.300 -0.422 0.000 1.005 926 M CB 0.459 32.685 32.600 -0.623 0.000 1.478 926 M HN 0.080 nan 8.290 nan 0.000 0.585 927 H N 1.717 120.659 119.070 -0.212 0.000 2.742 927 H HA 0.268 4.856 4.556 0.054 0.000 0.302 927 H C -1.015 174.043 175.328 -0.451 0.000 1.069 927 H CA 0.060 55.968 56.048 -0.234 0.000 1.446 927 H CB -0.078 29.541 29.762 -0.238 0.000 1.462 927 H HN 0.194 nan 8.280 nan 0.000 0.499 928 H N 1.771 120.534 119.070 -0.513 0.000 2.552 928 H HA 0.335 4.920 4.556 0.048 0.000 0.311 928 H C 0.371 175.355 175.328 -0.574 0.000 1.071 928 H CA -0.577 54.950 56.048 -0.868 0.000 1.307 928 H CB 0.941 29.541 29.762 -1.936 0.000 1.416 928 H HN 0.504 nan 8.280 nan 0.000 0.464 929 V N 1.003 120.665 119.914 -0.421 0.000 3.141 929 V HA 0.592 4.744 4.120 0.053 0.000 0.312 929 V C -0.424 175.478 176.094 -0.319 0.000 1.157 929 V CA -1.053 61.080 62.300 -0.277 0.000 1.041 929 V CB 2.602 34.332 31.823 -0.156 0.000 1.071 929 V HN 0.721 nan 8.190 nan 0.000 0.441 930 N N 1.892 120.431 118.700 -0.267 0.000 2.540 930 N HA 0.493 5.264 4.740 0.053 0.000 0.275 930 N C -0.345 175.162 175.510 -0.006 0.000 1.053 930 N CA -0.475 52.392 53.050 -0.306 0.000 0.876 930 N CB 1.712 39.664 38.487 -0.892 0.000 1.284 930 N HN 0.887 nan 8.380 nan 0.000 0.518 931 M N 0.689 120.328 119.600 0.064 0.000 2.431 931 M HA 0.053 4.565 4.480 0.053 0.000 0.237 931 M C 0.740 177.142 176.300 0.169 0.000 1.130 931 M CA -0.097 55.294 55.300 0.153 0.000 1.002 931 M CB 0.067 32.730 32.600 0.106 0.000 1.524 931 M HN 0.490 nan 8.290 nan 0.000 0.482 932 T N -1.972 112.679 114.554 0.162 0.000 2.918 932 T HA 0.171 4.553 4.350 0.053 0.000 0.302 932 T C -2.032 172.787 174.700 0.200 0.000 1.045 932 T CA -1.336 60.859 62.100 0.157 0.000 1.114 932 T CB 0.919 69.866 68.868 0.132 0.000 0.965 932 T HN -0.051 nan 8.240 nan 0.000 0.540 933 P HA -0.014 nan 4.420 nan 0.000 0.217 933 P C 1.279 178.650 177.300 0.119 0.000 1.150 933 P CA 0.813 63.983 63.100 0.117 0.000 0.832 933 P CB 0.082 31.826 31.700 0.074 0.000 0.787 934 E N -1.433 118.848 120.200 0.135 0.000 2.110 934 E HA -0.175 4.207 4.350 0.053 0.000 0.193 934 E C 1.644 178.362 176.600 0.197 0.000 0.988 934 E CA 0.878 57.358 56.400 0.135 0.000 0.804 934 E CB -1.090 28.689 29.700 0.132 0.000 0.745 934 E HN 0.201 nan 8.360 nan 0.000 0.458 935 F N 1.735 121.748 119.950 0.107 0.000 2.216 935 F HA -0.127 4.423 4.527 0.038 0.000 0.300 935 F C 1.439 177.317 175.800 0.130 0.000 1.085 935 F CA 1.298 59.409 58.000 0.184 0.000 1.326 935 F CB 0.043 39.183 39.000 0.233 0.000 1.027 935 F HN -0.122 nan 8.300 nan 0.000 0.497 936 K N -0.062 120.330 120.400 -0.013 0.000 2.360 936 K HA -0.139 4.212 4.320 0.053 0.000 0.201 936 K C 1.482 177.745 176.600 -0.563 0.000 1.046 936 K CA 1.188 57.176 56.287 -0.499 0.000 0.945 936 K CB -0.229 32.169 32.500 -0.170 0.000 0.750 936 K HN 0.344 nan 8.250 nan 0.000 0.464 937 E N 0.513 120.555 120.200 -0.262 0.000 2.502 937 E HA -0.026 4.356 4.350 0.053 0.000 0.194 937 E C 1.386 177.868 176.600 -0.197 0.000 1.062 937 E CA 0.572 56.855 56.400 -0.195 0.000 0.867 937 E CB 0.258 29.915 29.700 -0.072 0.000 0.888 937 E HN 0.378 nan 8.360 nan 0.000 0.510 938 L N -0.215 120.856 121.223 -0.253 0.000 2.664 938 L HA 0.134 4.506 4.340 0.053 0.000 0.233 938 L C 0.282 177.025 176.870 -0.211 0.000 1.113 938 L CA -0.214 54.555 54.840 -0.118 0.000 0.896 938 L CB 0.125 42.262 42.059 0.130 0.000 1.163 938 L HN 0.057 nan 8.230 nan 0.000 0.497 939 Y N -1.488 118.638 120.300 -0.291 0.000 2.634 939 Y HA 0.787 5.394 4.550 0.094 0.000 0.340 939 Y C -0.801 174.965 175.900 -0.223 0.000 1.058 939 Y CA -2.057 55.830 58.100 -0.355 0.000 1.081 939 Y CB 0.965 39.250 38.460 -0.291 0.000 1.295 939 Y HN -0.215 nan 8.280 nan 0.000 0.487 940 I N 1.833 122.453 120.570 0.083 0.000 2.569 940 I HA 0.523 4.725 4.170 0.053 0.000 0.296 940 I C -1.114 175.094 176.117 0.152 0.000 1.028 940 I CA -1.353 59.982 61.300 0.058 0.000 1.082 940 I CB 2.293 40.264 38.000 -0.048 0.000 1.264 940 I HN 0.449 nan 8.210 nan 0.000 0.429 941 V N 5.883 125.882 119.914 0.141 0.000 2.394 941 V HA 0.531 4.683 4.120 0.053 0.000 0.282 941 V C -0.047 176.073 176.094 0.044 0.000 1.031 941 V CA -0.515 61.846 62.300 0.101 0.000 0.881 941 V CB 1.439 33.335 31.823 0.123 0.000 0.982 941 V HN 0.819 nan 8.190 nan 0.000 0.451 942 R N 2.750 123.265 120.500 0.024 0.000 2.854 942 R HA 0.662 5.034 4.340 0.053 0.000 0.271 942 R C -0.463 175.845 176.300 0.014 0.000 0.994 942 R CA -0.862 55.245 56.100 0.011 0.000 0.945 942 R CB 2.022 32.321 30.300 -0.003 0.000 1.194 942 R HN 0.645 nan 8.270 nan 0.000 0.476 943 E N 1.464 121.671 120.200 0.012 0.000 2.384 943 E HA -0.012 4.370 4.350 0.053 0.000 0.266 943 E C -0.920 175.688 176.600 0.013 0.000 1.012 943 E CA -0.172 56.236 56.400 0.013 0.000 0.901 943 E CB 0.600 30.306 29.700 0.010 0.000 0.967 943 E HN 0.564 nan 8.360 nan 0.000 0.435 944 N N 3.936 122.646 118.700 0.017 0.000 2.701 944 N HA 0.064 4.836 4.740 0.053 0.000 0.258 944 N C -0.587 174.936 175.510 0.021 0.000 1.262 944 N CA -0.285 52.776 53.050 0.018 0.000 0.780 944 N CB 0.852 39.352 38.487 0.021 0.000 1.380 944 N HN 0.475 nan 8.380 nan 0.000 0.548 945 K N 0.782 121.193 120.400 0.018 0.000 2.442 945 K HA 0.018 4.370 4.320 0.053 0.000 0.198 945 K C 1.469 178.082 176.600 0.022 0.000 1.042 945 K CA 0.950 57.248 56.287 0.019 0.000 0.958 945 K CB 0.300 32.808 32.500 0.014 0.000 0.766 945 K HN 0.485 nan 8.250 nan 0.000 0.474 946 A N 0.817 123.651 122.820 0.024 0.000 2.016 946 A HA -0.013 4.339 4.320 0.053 0.000 0.217 946 A C 1.854 179.460 177.584 0.035 0.000 1.162 946 A CA 0.876 52.929 52.037 0.027 0.000 0.662 946 A CB -0.112 18.904 19.000 0.026 0.000 0.812 946 A HN 0.165 nan 8.150 nan 0.000 0.450 947 L N -1.131 120.115 121.223 0.039 0.000 2.515 947 L HA 0.107 4.479 4.340 0.053 0.000 0.223 947 L C 0.505 177.407 176.870 0.054 0.000 1.079 947 L CA -0.119 54.751 54.840 0.050 0.000 0.857 947 L CB -0.160 41.929 42.059 0.051 0.000 1.050 947 L HN 0.339 nan 8.230 nan 0.000 0.476 948 Q N 2.594 122.419 119.800 0.043 0.000 2.313 948 Q HA 0.303 4.675 4.340 0.053 0.000 0.266 948 Q C -0.498 175.526 176.000 0.039 0.000 0.989 948 Q CA 0.412 56.241 55.803 0.042 0.000 0.890 948 Q CB 0.875 29.631 28.738 0.031 0.000 1.200 948 Q HN 0.214 nan 8.270 nan 0.000 0.396 949 K N 0.370 120.796 120.400 0.043 0.000 2.642 949 K HA 0.405 4.757 4.320 0.053 0.000 0.290 949 K C -1.510 175.095 176.600 0.007 0.000 1.006 949 K CA -1.069 55.233 56.287 0.024 0.000 0.869 949 K CB 1.181 33.698 32.500 0.028 0.000 1.499 949 K HN 0.184 nan 8.250 nan 0.000 0.403 950 K N 1.286 121.670 120.400 -0.026 0.000 2.234 950 K HA 0.436 4.788 4.320 0.053 0.000 0.277 950 K C -0.903 175.621 176.600 -0.128 0.000 1.038 950 K CA -0.675 55.573 56.287 -0.066 0.000 0.888 950 K CB 1.307 33.773 32.500 -0.057 0.000 1.091 950 K HN 0.526 nan 8.250 nan 0.000 0.467 951 C N 0.958 120.110 119.300 -0.246 0.000 2.531 951 C HA 0.447 4.939 4.460 0.053 0.000 0.369 951 C C 1.943 176.715 174.990 -0.363 0.000 1.258 951 C CA -0.601 58.185 59.018 -0.385 0.000 1.876 951 C CB 1.329 28.591 27.740 -0.797 0.000 2.256 951 C HN 0.975 nan 8.230 nan 0.000 0.510 952 A N 0.098 122.722 122.820 -0.326 0.000 1.930 952 A HA -0.106 4.246 4.320 0.053 0.000 0.217 952 A C 1.395 178.814 177.584 -0.274 0.000 1.175 952 A CA 1.884 53.781 52.037 -0.233 0.000 0.627 952 A CB -0.316 18.592 19.000 -0.154 0.000 0.815 952 A HN 0.908 nan 8.150 nan 0.000 0.443 953 D N -2.358 117.787 120.400 -0.426 0.000 2.395 953 D HA 0.300 4.972 4.640 0.053 0.000 0.213 953 D C -0.697 175.510 176.300 -0.154 0.000 1.110 953 D CA 0.359 54.121 54.000 -0.397 0.000 0.835 953 D CB 0.473 40.763 40.800 -0.849 0.000 0.965 953 D HN 0.620 nan 8.370 nan 0.000 0.505 954 Y N -1.666 118.552 120.300 -0.137 0.000 2.774 954 Y HA 0.360 4.942 4.550 0.053 0.000 0.346 954 Y C -1.418 174.440 175.900 -0.069 0.000 1.222 954 Y CA -1.343 56.710 58.100 -0.080 0.000 1.088 954 Y CB 0.758 39.167 38.460 -0.086 0.000 1.354 954 Y HN -0.308 nan 8.280 nan 0.000 0.455 955 Q N 1.397 121.298 119.800 0.169 0.000 2.365 955 Q HA 0.725 5.097 4.340 0.053 0.000 0.269 955 Q C -1.775 174.330 176.000 0.176 0.000 1.061 955 Q CA -1.010 54.852 55.803 0.099 0.000 0.816 955 Q CB 2.186 30.940 28.738 0.027 0.000 1.325 955 Q HN 0.770 nan 8.270 nan 0.000 0.446 956 I N 3.741 124.400 120.570 0.147 0.000 2.312 956 I HA 0.230 4.432 4.170 0.053 0.000 0.290 956 I C 0.046 176.202 176.117 0.064 0.000 1.008 956 I CA -0.493 60.873 61.300 0.110 0.000 1.226 956 I CB 1.155 39.227 38.000 0.120 0.000 1.371 956 I HN 0.629 nan 8.210 nan 0.000 0.468 957 N N 4.653 123.383 118.700 0.049 0.000 2.205 957 N HA 0.282 5.054 4.740 0.053 0.000 0.201 957 N C 0.308 175.839 175.510 0.034 0.000 1.128 957 N CA 0.029 53.101 53.050 0.037 0.000 0.867 957 N CB 1.550 40.057 38.487 0.035 0.000 0.996 957 N HN 0.826 nan 8.380 nan 0.000 0.503 958 G N -0.236 108.584 108.800 0.034 0.000 2.320 958 G HA2 0.176 4.167 3.960 0.053 0.000 0.296 958 G HA3 0.176 4.167 3.960 0.053 0.000 0.296 958 G C -1.985 172.931 174.900 0.027 0.000 1.306 958 G CA -0.692 44.426 45.100 0.030 0.000 0.836 958 G HN 0.025 nan 8.290 nan 0.000 0.517 959 E N -0.586 119.628 120.200 0.024 0.000 2.179 959 E HA 0.635 5.017 4.350 0.053 0.000 0.275 959 E C -0.583 176.024 176.600 0.011 0.000 0.945 959 E CA -0.787 55.627 56.400 0.023 0.000 0.792 959 E CB 1.458 31.172 29.700 0.023 0.000 1.125 959 E HN 0.379 nan 8.360 nan 0.000 0.397 960 I N 6.143 126.716 120.570 0.005 0.000 2.353 960 I HA 0.339 4.541 4.170 0.053 0.000 0.293 960 I C 0.019 176.136 176.117 0.000 0.000 0.992 960 I CA -0.608 60.673 61.300 -0.032 0.000 1.268 960 I CB 0.935 38.846 38.000 -0.147 0.000 1.387 960 I HN 0.488 nan 8.210 nan 0.000 0.478 961 I N 3.436 123.948 120.570 -0.098 0.000 2.828 961 I HA 0.517 4.719 4.170 0.053 0.000 0.302 961 I C -0.249 175.475 176.117 -0.655 0.000 1.101 961 I CA -0.760 60.362 61.300 -0.298 0.000 1.031 961 I CB 1.858 39.739 38.000 -0.197 0.000 1.231 961 I HN 0.557 nan 8.210 nan 0.000 0.427 962 C N 3.802 122.401 119.300 -1.167 0.000 2.700 962 C HA 0.205 4.697 4.460 0.053 0.000 0.397 962 C C 2.012 176.667 174.990 -0.557 0.000 1.301 962 C CA -0.198 58.029 59.018 -1.318 0.000 2.219 962 C CB 0.313 27.421 27.740 -1.053 0.000 2.699 962 C HN 0.942 nan 8.230 nan 0.000 0.669 963 K N 2.275 122.440 120.400 -0.393 0.000 2.281 963 K HA -0.124 4.228 4.320 0.053 0.000 0.203 963 K C 1.863 178.372 176.600 -0.152 0.000 1.046 963 K CA 1.772 57.935 56.287 -0.206 0.000 0.938 963 K CB -0.943 31.480 32.500 -0.129 0.000 0.737 963 K HN 0.947 nan 8.250 nan 0.000 0.458 964 C N -1.443 117.767 119.300 -0.151 0.000 2.500 964 C HA 0.333 4.825 4.460 0.053 0.000 0.273 964 C C 1.651 176.582 174.990 -0.098 0.000 1.428 964 C CA 0.331 59.296 59.018 -0.087 0.000 1.766 964 C CB -0.712 27.004 27.740 -0.039 0.000 1.817 964 C HN 0.588 nan 8.230 nan 0.000 0.543 965 G N 0.084 108.793 108.800 -0.153 0.000 2.238 965 G HA2 -0.203 3.788 3.960 0.053 0.000 0.217 965 G HA3 -0.203 3.788 3.960 0.053 0.000 0.217 965 G C 0.011 174.831 174.900 -0.134 0.000 0.996 965 G CA 0.295 45.319 45.100 -0.127 0.000 0.632 965 G HN 0.831 nan 8.290 nan 0.000 0.503 966 Q N 1.740 121.451 119.800 -0.148 0.000 2.289 966 Q HA 0.654 5.026 4.340 0.053 0.000 0.273 966 Q C 0.641 176.554 176.000 -0.146 0.000 1.029 966 Q CA 0.804 56.546 55.803 -0.101 0.000 0.896 966 Q CB 0.782 29.506 28.738 -0.025 0.000 1.182 966 Q HN 1.305 nan 8.270 nan 0.000 0.385 967 A N 4.190 126.983 122.820 -0.046 0.000 2.498 967 A HA 0.174 4.526 4.320 0.053 0.000 0.239 967 A C -0.281 177.399 177.584 0.161 0.000 1.068 967 A CA -0.157 51.884 52.037 0.006 0.000 0.766 967 A CB 0.010 19.027 19.000 0.029 0.000 1.003 967 A HN 1.010 nan 8.150 nan 0.000 0.497 968 W N 1.087 122.361 121.300 -0.043 0.000 2.968 968 W HA 0.412 5.080 4.660 0.014 0.000 0.253 968 W C 0.940 177.535 176.519 0.125 0.000 1.150 968 W CA 0.489 57.827 57.345 -0.012 0.000 1.463 968 W CB -0.139 29.430 29.460 0.181 0.000 0.906 968 W HN 1.112 nan 8.180 nan 0.000 0.650 969 G N -0.331 108.654 108.800 0.308 0.000 2.498 969 G HA2 0.386 4.378 3.960 0.053 0.000 0.181 969 G HA3 0.386 4.378 3.960 0.053 0.000 0.181 969 G C -0.998 173.974 174.900 0.120 0.000 1.169 969 G CA 0.147 45.375 45.100 0.214 0.000 0.992 969 G HN -0.064 nan 8.290 nan 0.000 0.490 970 T N -2.521 112.080 114.554 0.079 0.000 2.906 970 T HA 0.626 5.008 4.350 0.053 0.000 0.295 970 T C -0.575 174.119 174.700 -0.010 0.000 1.075 970 T CA -0.567 61.553 62.100 0.033 0.000 1.005 970 T CB 2.104 70.994 68.868 0.037 0.000 1.136 970 T HN 0.867 nan 8.240 nan 0.000 0.498 971 M N 2.946 122.539 119.600 -0.012 0.000 2.069 971 M HA 0.524 5.036 4.480 0.053 0.000 0.349 971 M C -0.998 175.300 176.300 -0.005 0.000 1.194 971 M CA -0.895 54.395 55.300 -0.017 0.000 1.081 971 M CB -0.281 32.324 32.600 0.008 0.000 1.500 971 M HN 0.706 nan 8.290 nan 0.000 0.438 972 M N 3.806 123.381 119.600 -0.041 0.000 2.342 972 M HA 0.642 5.154 4.480 0.053 0.000 0.332 972 M C -0.908 175.397 176.300 0.008 0.000 1.166 972 M CA -0.764 54.504 55.300 -0.053 0.000 1.086 972 M CB 1.606 34.049 32.600 -0.263 0.000 1.541 972 M HN 0.378 nan 8.290 nan 0.000 0.462 973 V N 0.975 120.927 119.914 0.064 0.000 2.623 973 V HA 0.295 4.447 4.120 0.053 0.000 0.304 973 V C -1.416 174.745 176.094 0.110 0.000 1.054 973 V CA -0.693 61.645 62.300 0.064 0.000 0.882 973 V CB 1.707 33.552 31.823 0.037 0.000 1.002 973 V HN 0.834 nan 8.190 nan 0.000 0.424 974 H N 4.517 123.588 119.070 0.001 0.000 2.587 974 H HA 0.465 5.050 4.556 0.050 0.000 0.325 974 H C 0.285 175.594 175.328 -0.032 0.000 1.012 974 H CA -0.559 55.489 56.048 -0.001 0.000 1.213 974 H CB 0.784 30.566 29.762 0.034 0.000 1.431 974 H HN 0.637 nan 8.280 nan 0.000 0.492 975 K N 4.138 124.267 120.400 -0.452 0.000 3.071 975 K HA -0.246 4.106 4.320 0.053 0.000 0.262 975 K C 0.867 177.377 176.600 -0.150 0.000 0.977 975 K CA 0.850 56.941 56.287 -0.327 0.000 0.721 975 K CB -1.586 30.668 32.500 -0.410 0.000 1.293 975 K HN 1.184 nan 8.250 nan 0.000 0.475 976 G N -0.559 108.181 108.800 -0.100 0.000 2.184 976 G HA2 -0.315 3.677 3.960 0.053 0.000 0.264 976 G HA3 -0.315 3.677 3.960 0.053 0.000 0.264 976 G C 0.081 174.948 174.900 -0.055 0.000 0.975 976 G CA 0.495 45.560 45.100 -0.059 0.000 0.642 976 G HN 0.278 nan 8.290 nan 0.000 0.536 977 L N 1.202 122.379 121.223 -0.077 0.000 2.295 977 L HA 0.466 4.838 4.340 0.053 0.000 0.285 977 L C -0.454 176.387 176.870 -0.048 0.000 1.035 977 L CA -1.177 53.575 54.840 -0.146 0.000 0.806 977 L CB 1.204 43.036 42.059 -0.379 0.000 1.214 977 L HN -0.082 nan 8.230 nan 0.000 0.426 978 D N 4.129 124.537 120.400 0.013 0.000 2.390 978 D HA 0.312 4.984 4.640 0.053 0.000 0.249 978 D C -0.270 176.094 176.300 0.107 0.000 1.144 978 D CA 0.384 54.434 54.000 0.082 0.000 0.880 978 D CB 1.359 42.242 40.800 0.140 0.000 1.182 978 D HN 0.291 nan 8.370 nan 0.000 0.451 979 L N 4.681 125.942 121.223 0.063 0.000 2.433 979 L HA 0.284 4.656 4.340 0.053 0.000 0.256 979 L C -2.404 174.468 176.870 0.003 0.000 1.063 979 L CA -1.852 53.006 54.840 0.031 0.000 0.922 979 L CB 1.709 43.746 42.059 -0.038 0.000 1.238 979 L HN -0.014 nan 8.230 nan 0.000 0.466 980 P HA 0.027 nan 4.420 nan 0.000 0.274 980 P C -0.381 176.922 177.300 0.005 0.000 1.291 980 P CA -0.124 62.988 63.100 0.020 0.000 0.815 980 P CB 0.417 32.203 31.700 0.143 0.000 0.897 981 C N 6.631 125.922 119.300 -0.015 0.000 2.285 981 C HA 0.491 4.983 4.460 0.053 0.000 0.335 981 C C -0.445 174.599 174.990 0.091 0.000 1.267 981 C CA -0.512 58.501 59.018 -0.009 0.000 1.762 981 C CB -1.414 26.302 27.740 -0.040 0.000 2.365 981 C HN 0.370 nan 8.230 nan 0.000 0.527 982 L N 7.155 128.436 121.223 0.095 0.000 2.309 982 L HA 0.513 4.885 4.340 0.053 0.000 0.282 982 L C 0.158 177.301 176.870 0.455 0.000 1.036 982 L CA 0.258 55.256 54.840 0.263 0.000 0.806 982 L CB 1.011 43.102 42.059 0.053 0.000 1.220 982 L HN 0.500 nan 8.230 nan 0.000 0.429 983 K N 3.901 124.570 120.400 0.448 0.000 2.240 983 K HA 0.294 4.646 4.320 0.053 0.000 0.271 983 K C 1.072 177.817 176.600 0.242 0.000 1.018 983 K CA -0.296 56.203 56.287 0.353 0.000 0.874 983 K CB 1.828 34.458 32.500 0.217 0.000 1.098 983 K HN 0.594 nan 8.250 nan 0.000 0.458 984 I N 3.390 123.840 120.570 -0.200 0.000 2.423 984 I HA -0.296 3.906 4.170 0.053 0.000 0.254 984 I C 2.134 178.223 176.117 -0.046 0.000 1.151 984 I CA 1.335 62.351 61.300 -0.472 0.000 1.421 984 I CB 0.168 37.319 38.000 -1.416 0.000 1.079 984 I HN 0.552 nan 8.210 nan 0.000 0.431 985 R N 0.066 120.545 120.500 -0.034 0.000 2.293 985 R HA -0.094 4.278 4.340 0.053 0.000 0.219 985 R C 1.052 177.339 176.300 -0.021 0.000 1.091 985 R CA 1.187 57.285 56.100 -0.003 0.000 1.004 985 R CB -0.754 29.549 30.300 0.004 0.000 0.865 985 R HN 0.366 nan 8.270 nan 0.000 0.469 986 N N -0.205 118.447 118.700 -0.079 0.000 2.280 986 N HA 0.130 4.902 4.740 0.053 0.000 0.192 986 N C -0.888 174.231 175.510 -0.652 0.000 1.109 986 N CA 0.380 53.224 53.050 -0.344 0.000 0.855 986 N CB 0.306 38.522 38.487 -0.451 0.000 0.974 986 N HN 0.099 nan 8.380 nan 0.000 0.482 987 F N -0.818 119.137 119.950 0.008 0.000 2.640 987 F HA 0.489 5.041 4.527 0.041 0.000 0.324 987 F C 0.176 175.997 175.800 0.036 0.000 1.077 987 F CA -1.090 56.928 58.000 0.030 0.000 0.965 987 F CB 1.220 40.263 39.000 0.071 0.000 1.351 987 F HN -0.424 nan 8.300 nan 0.000 0.487 988 V N 2.359 122.419 119.914 0.244 0.000 2.459 988 V HA 0.507 4.659 4.120 0.053 0.000 0.295 988 V C -0.740 175.396 176.094 0.069 0.000 1.029 988 V CA -0.796 61.572 62.300 0.114 0.000 0.874 988 V CB 1.784 33.652 31.823 0.075 0.000 0.985 988 V HN 0.493 nan 8.190 nan 0.000 0.438 989 V N 5.934 125.850 119.914 0.004 0.000 2.394 989 V HA 0.463 4.615 4.120 0.053 0.000 0.282 989 V C -0.167 175.866 176.094 -0.102 0.000 1.031 989 V CA -0.530 61.654 62.300 -0.193 0.000 0.881 989 V CB 1.766 33.513 31.823 -0.128 0.000 0.982 989 V HN 0.592 nan 8.190 nan 0.000 0.451 990 V N 5.411 125.202 119.914 -0.205 0.000 2.417 990 V HA 0.485 4.637 4.120 0.053 0.000 0.291 990 V C -0.472 175.538 176.094 -0.140 0.000 1.024 990 V CA -0.527 61.733 62.300 -0.066 0.000 0.861 990 V CB 1.411 33.206 31.823 -0.048 0.000 0.985 990 V HN 0.645 nan 8.190 nan 0.000 0.436 991 F N 3.470 123.372 119.950 -0.080 0.000 2.404 991 F HA 0.446 5.006 4.527 0.054 0.000 0.345 991 F C 0.712 176.481 175.800 -0.052 0.000 1.110 991 F CA -0.281 57.676 58.000 -0.071 0.000 1.130 991 F CB 1.280 40.246 39.000 -0.056 0.000 1.129 991 F HN 0.428 nan 8.300 nan 0.000 0.500 992 K N 2.270 122.723 120.400 0.088 0.000 2.156 992 K HA 0.001 4.353 4.320 0.053 0.000 0.242 992 K C 0.977 177.615 176.600 0.063 0.000 1.033 992 K CA -0.050 56.268 56.287 0.051 0.000 0.878 992 K CB 0.276 32.786 32.500 0.017 0.000 1.057 992 K HN 0.739 nan 8.250 nan 0.000 0.505 993 N N -0.005 118.717 118.700 0.035 0.000 2.877 993 N HA -0.275 4.497 4.740 0.053 0.000 0.232 993 N C -0.045 175.478 175.510 0.021 0.000 0.895 993 N CA 2.151 55.215 53.050 0.025 0.000 1.077 993 N CB -0.917 37.583 38.487 0.021 0.000 1.054 993 N HN 0.618 nan 8.380 nan 0.000 0.619 994 N N -0.634 118.085 118.700 0.032 0.000 2.317 994 N HA 0.077 4.848 4.740 0.053 0.000 0.199 994 N C -0.262 175.262 175.510 0.024 0.000 1.145 994 N CA 0.558 53.617 53.050 0.015 0.000 0.882 994 N CB 0.248 38.736 38.487 0.001 0.000 1.113 994 N HN 0.154 nan 8.380 nan 0.000 0.486 995 S N 0.976 116.705 115.700 0.049 0.000 3.231 995 S HA -0.169 4.333 4.470 0.053 0.000 0.334 995 S C -0.649 173.975 174.600 0.041 0.000 0.910 995 S CA 0.507 58.737 58.200 0.049 0.000 1.342 995 S CB -1.337 61.880 63.200 0.029 0.000 0.950 995 S HN 0.363 nan 8.310 nan 0.000 0.526 996 T N 5.323 119.915 114.554 0.064 0.000 2.841 996 T HA 0.436 4.818 4.350 0.053 0.000 0.283 996 T C -0.260 174.488 174.700 0.079 0.000 1.000 996 T CA -0.829 61.290 62.100 0.031 0.000 0.977 996 T CB 1.496 70.345 68.868 -0.031 0.000 0.979 996 T HN 0.388 nan 8.240 nan 0.000 0.446 997 K N 2.645 123.067 120.400 0.036 0.000 2.138 997 K HA 0.610 4.961 4.320 0.053 0.000 0.263 997 K C -0.267 176.333 176.600 -0.001 0.000 0.965 997 K CA -1.032 55.278 56.287 0.037 0.000 0.868 997 K CB 1.110 33.618 32.500 0.014 0.000 1.083 997 K HN 0.295 nan 8.250 nan 0.000 0.443 998 K N 2.257 122.655 120.400 -0.002 0.000 2.482 998 K HA 0.351 4.702 4.320 0.053 0.000 0.257 998 K C -0.910 175.539 176.600 -0.251 0.000 0.969 998 K CA -0.822 55.371 56.287 -0.157 0.000 0.842 998 K CB 2.472 34.884 32.500 -0.147 0.000 1.359 998 K HN 0.566 nan 8.250 nan 0.000 0.441 999 Q N 0.943 120.471 119.800 -0.455 0.000 2.397 999 Q HA 0.521 4.893 4.340 0.053 0.000 0.275 999 Q C -1.332 174.319 176.000 -0.582 0.000 1.090 999 Q CA -0.834 54.766 55.803 -0.337 0.000 0.809 999 Q CB 2.233 30.878 28.738 -0.155 0.000 1.362 999 Q HN 0.456 nan 8.270 nan 0.000 0.431 1000 Y N -0.512 119.755 120.300 -0.054 0.000 2.609 1000 Y HA 0.355 4.935 4.550 0.050 0.000 0.342 1000 Y C 0.613 176.461 175.900 -0.087 0.000 1.058 1000 Y CA -0.891 57.166 58.100 -0.072 0.000 1.055 1000 Y CB 1.830 40.222 38.460 -0.112 0.000 1.292 1000 Y HN 0.431 nan 8.280 nan 0.000 0.476 1001 K N 0.480 120.941 120.400 0.102 0.000 2.335 1001 K HA 0.250 4.601 4.320 0.053 0.000 0.195 1001 K C -0.477 176.132 176.600 0.015 0.000 1.058 1001 K CA 0.558 56.869 56.287 0.039 0.000 0.988 1001 K CB 0.566 33.091 32.500 0.041 0.000 0.880 1001 K HN 0.504 nan 8.250 nan 0.000 0.513 1002 K N -0.992 119.421 120.400 0.021 0.000 2.426 1002 K HA 0.140 4.492 4.320 0.053 0.000 0.251 1002 K C -0.486 176.088 176.600 -0.045 0.000 0.941 1002 K CA -0.671 55.625 56.287 0.015 0.000 0.808 1002 K CB 1.372 33.922 32.500 0.083 0.000 1.265 1002 K HN -0.065 nan 8.250 nan 0.000 0.432 1003 W N 0.535 121.773 121.300 -0.104 0.000 2.350 1003 W HA -0.178 4.501 4.660 0.031 0.000 0.289 1003 W C 1.858 178.327 176.519 -0.085 0.000 1.215 1003 W CA 0.738 57.941 57.345 -0.237 0.000 1.236 1003 W CB -0.046 29.000 29.460 -0.689 0.000 1.130 1003 W HN 0.445 nan 8.180 nan 0.000 0.541 1004 V N 0.883 120.933 119.914 0.228 0.000 2.867 1004 V HA -0.247 3.905 4.120 0.053 0.000 0.260 1004 V C 1.628 177.845 176.094 0.205 0.000 1.099 1004 V CA 2.062 64.515 62.300 0.256 0.000 1.122 1004 V CB -0.274 31.677 31.823 0.212 0.000 0.708 1004 V HN 0.203 nan 8.190 nan 0.000 0.490 1005 E N -0.196 120.059 120.200 0.091 0.000 2.274 1005 E HA -0.042 4.340 4.350 0.053 0.000 0.194 1005 E C 0.750 177.257 176.600 -0.156 0.000 0.996 1005 E CA 0.095 56.541 56.400 0.075 0.000 0.840 1005 E CB 0.056 29.870 29.700 0.190 0.000 0.772 1005 E HN 0.489 nan 8.360 nan 0.000 0.491 1006 L N 3.019 123.967 121.223 -0.459 0.000 2.315 1006 L HA 0.135 4.507 4.340 0.053 0.000 0.283 1006 L C -2.302 174.255 176.870 -0.522 0.000 1.089 1006 L CA -1.954 52.447 54.840 -0.732 0.000 0.833 1006 L CB 0.553 42.235 42.059 -0.630 0.000 1.170 1006 L HN -0.220 nan 8.230 nan 0.000 0.442 1007 P HA 0.134 nan 4.420 nan 0.000 0.228 1007 P C -0.926 175.974 177.300 -0.667 0.000 1.748 1007 P CA 0.151 62.520 63.100 -1.218 0.000 0.909 1007 P CB -0.303 30.998 31.700 -0.665 0.000 1.882 1008 I N 0.262 120.563 120.570 -0.450 0.000 2.582 1008 I HA 0.278 4.480 4.170 0.053 0.000 0.292 1008 I C 0.250 176.217 176.117 -0.251 0.000 1.066 1008 I CA -0.467 60.645 61.300 -0.313 0.000 1.053 1008 I CB 2.428 40.148 38.000 -0.467 0.000 1.241 1008 I HN -0.171 nan 8.210 nan 0.000 0.421 1009 T N 6.201 120.622 114.554 -0.222 0.000 2.794 1009 T HA 0.629 5.011 4.350 0.053 0.000 0.280 1009 T C -0.405 174.085 174.700 -0.350 0.000 0.987 1009 T CA -0.135 61.892 62.100 -0.120 0.000 0.993 1009 T CB 0.603 69.475 68.868 0.007 0.000 0.939 1009 T HN 0.134 nan 8.240 nan 0.000 0.449 1010 F N 3.442 123.387 119.950 -0.008 0.000 2.497 1010 F HA 0.531 5.096 4.527 0.063 0.000 0.331 1010 F C -1.657 174.061 175.800 -0.138 0.000 1.060 1010 F CA -2.487 55.454 58.000 -0.099 0.000 0.989 1010 F CB 0.610 39.513 39.000 -0.161 0.000 1.245 1010 F HN 0.325 nan 8.300 nan 0.000 0.486 1011 P HA 0.051 nan 4.420 nan 0.000 0.271 1011 P C -1.219 176.066 177.300 -0.024 0.000 1.216 1011 P CA -0.284 62.798 63.100 -0.030 0.000 0.776 1011 P CB 0.845 32.497 31.700 -0.080 0.000 0.881 1012 N N 2.638 121.320 118.700 -0.030 0.000 2.405 1012 N HA 0.375 5.147 4.740 0.053 0.000 0.299 1012 N C -1.346 174.122 175.510 -0.070 0.000 1.075 1012 N CA -0.527 52.475 53.050 -0.081 0.000 0.884 1012 N CB 0.958 39.382 38.487 -0.105 0.000 1.194 1012 N HN 0.324 nan 8.380 nan 0.000 0.491 1013 L N 2.249 123.390 121.223 -0.138 0.000 2.376 1013 L HA 0.322 4.694 4.340 0.053 0.000 0.275 1013 L C -0.553 176.195 176.870 -0.203 0.000 0.987 1013 L CA -0.931 53.812 54.840 -0.160 0.000 0.828 1013 L CB 1.858 43.764 42.059 -0.256 0.000 1.249 1013 L HN 0.465 nan 8.230 nan 0.000 0.409 1014 D N 0.802 121.103 120.400 -0.166 0.000 2.358 1014 D HA 0.065 4.737 4.640 0.053 0.000 0.244 1014 D C 0.761 176.946 176.300 -0.191 0.000 1.163 1014 D CA -0.033 53.831 54.000 -0.226 0.000 0.945 1014 D CB 0.774 41.499 40.800 -0.124 0.000 1.152 1014 D HN 0.257 nan 8.370 nan 0.000 0.451 1015 Y N 0.511 120.739 120.300 -0.121 0.000 2.151 1015 Y HA -0.241 4.338 4.550 0.047 0.000 0.284 1015 Y C 2.530 178.341 175.900 -0.148 0.000 1.166 1015 Y CA 1.489 59.424 58.100 -0.275 0.000 1.163 1015 Y CB -1.042 37.253 38.460 -0.274 0.000 0.974 1015 Y HN 0.334 nan 8.280 nan 0.000 0.511 1016 S N -0.432 115.345 115.700 0.127 0.000 2.500 1016 S HA -0.155 4.347 4.470 0.053 0.000 0.239 1016 S C 1.331 175.993 174.600 0.104 0.000 0.989 1016 S CA 1.325 59.599 58.200 0.124 0.000 0.951 1016 S CB -0.351 62.902 63.200 0.089 0.000 0.759 1016 S HN 0.626 nan 8.310 nan 0.000 0.523 1017 E N 0.293 120.540 120.200 0.078 0.000 2.476 1017 E HA 0.284 4.666 4.350 0.053 0.000 0.199 1017 E C 1.481 178.203 176.600 0.203 0.000 1.021 1017 E CA -0.114 56.354 56.400 0.113 0.000 0.907 1017 E CB -0.013 29.720 29.700 0.054 0.000 0.974 1017 E HN 0.472 nan 8.360 nan 0.000 0.489 1018 L N 0.958 122.282 121.223 0.169 0.000 2.056 1018 L HA -0.170 4.202 4.340 0.053 0.000 0.207 1018 L C 2.120 179.202 176.870 0.353 0.000 1.078 1018 L CA 1.385 56.375 54.840 0.249 0.000 0.749 1018 L CB -0.228 41.921 42.059 0.150 0.000 0.901 1018 L HN 0.105 nan 8.230 nan 0.000 0.433 1019 E N -0.923 119.441 120.200 0.274 0.000 2.077 1019 E HA -0.280 4.102 4.350 0.053 0.000 0.193 1019 E C 2.025 178.782 176.600 0.263 0.000 0.989 1019 E CA 1.408 57.941 56.400 0.222 0.000 0.800 1019 E CB -0.182 29.607 29.700 0.149 0.000 0.746 1019 E HN 0.496 nan 8.360 nan 0.000 0.452 1020 H N 0.133 119.327 119.070 0.207 0.000 2.321 1020 H HA -0.155 4.432 4.556 0.052 0.000 0.300 1020 H C 2.235 177.738 175.328 0.292 0.000 1.087 1020 H CA 1.979 58.177 56.048 0.249 0.000 1.319 1020 H CB -0.039 29.849 29.762 0.210 0.000 1.379 1020 H HN 0.196 nan 8.280 nan 0.000 0.501 1021 H N -0.565 118.688 119.070 0.305 0.000 2.319 1021 H HA -0.162 4.427 4.556 0.054 0.000 0.299 1021 H C 1.751 177.126 175.328 0.078 0.000 1.092 1021 H CA 2.197 58.386 56.048 0.234 0.000 1.302 1021 H CB -0.107 29.766 29.762 0.185 0.000 1.373 1021 H HN 0.569 nan 8.280 nan 0.000 0.497 1022 H N -1.258 117.877 119.070 0.108 0.000 2.428 1022 H HA -0.065 4.522 4.556 0.051 0.000 0.296 1022 H C 2.415 177.695 175.328 -0.079 0.000 1.062 1022 H CA 1.258 57.323 56.048 0.027 0.000 1.350 1022 H CB -0.149 29.673 29.762 0.101 0.000 1.403 1022 H HN 0.468 nan 8.280 nan 0.000 0.533 1023 H N -0.756 118.248 119.070 -0.109 0.000 2.395 1023 H HA -0.087 4.500 4.556 0.052 0.000 0.299 1023 H C 1.184 176.193 175.328 -0.531 0.000 1.070 1023 H CA 1.574 57.430 56.048 -0.320 0.000 1.356 1023 H CB 0.449 29.957 29.762 -0.423 0.000 1.401 1023 H HN 0.533 nan 8.280 nan 0.000 0.524 1024 H N -1.772 117.037 119.070 -0.436 0.000 2.557 1024 H HA 0.127 4.714 4.556 0.053 0.000 0.281 1024 H C 0.426 175.379 175.328 -0.626 0.000 0.990 1024 H CA -0.015 55.656 56.048 -0.629 0.000 1.278 1024 H CB 0.571 29.767 29.762 -0.943 0.000 1.451 1024 H HN 0.258 nan 8.280 nan 0.000 0.516 1025 H N 0.000 118.937 119.070 -0.221 0.000 2.539 1025 H HA 0.000 4.587 4.556 0.052 0.000 0.296 1025 H CA 0.000 55.881 56.048 -0.279 0.000 1.023 1025 H CB 0.000 29.485 29.762 -0.461 0.000 1.292 1025 H HN 0.000 nan 8.280 nan 0.000 0.496