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 1djl_1_B DATA FIRST_RESID 859 DATA SEQUENCE PMEISGTHTE INLDNAIDMI REANSIIITP GYGLCAAKAQ YPIADLVKML DATA SEQUENCE TEQGKKVRFG IHPVAGRMPG QLNVLLAEAG VPYDIVLEMD EINHDFPDTD DATA SEQUENCE LVLVIGANDT VNSAAQEDPN SIIAGMPVLE VWKSKQVIVM KRSLGVGYAA DATA SEQUENCE VDNPIFYKPN TAMLLGDAKK TCDALQAKVR ES 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 859 P HA 0.000 nan 4.420 nan 0.000 0.216 859 P C 0.000 177.292 177.300 -0.013 0.000 1.155 859 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 859 P CB 0.000 31.694 31.700 -0.011 0.000 0.726 860 M N 0.025 119.616 119.600 -0.016 0.000 2.853 860 M HA 0.590 5.072 4.480 0.003 0.000 0.273 860 M C -1.930 174.357 176.300 -0.021 0.000 1.128 860 M CA -0.756 54.534 55.300 -0.017 0.000 0.814 860 M CB 3.011 35.601 32.600 -0.017 0.000 1.667 860 M HN 0.247 nan 8.290 nan 0.000 0.519 861 E N 2.056 122.243 120.200 -0.022 0.000 2.373 861 E HA 0.637 4.989 4.350 0.003 0.000 0.251 861 E C -0.987 175.595 176.600 -0.029 0.000 0.923 861 E CA -0.893 55.491 56.400 -0.027 0.000 0.798 861 E CB 1.440 31.124 29.700 -0.026 0.000 1.303 861 E HN 0.791 nan 8.360 nan 0.000 0.412 862 I N 0.593 121.142 120.570 -0.036 0.000 3.021 862 I HA 0.627 4.798 4.170 0.003 0.000 0.303 862 I C -0.069 176.021 176.117 -0.046 0.000 1.044 862 I CA -0.641 60.637 61.300 -0.036 0.000 1.266 862 I CB 1.523 39.500 38.000 -0.038 0.000 1.447 862 I HN 0.548 nan 8.210 nan 0.000 0.593 863 S N 1.946 117.622 115.700 -0.040 0.000 2.566 863 S HA 0.915 5.387 4.470 0.003 0.000 0.298 863 S C -0.408 174.165 174.600 -0.046 0.000 1.083 863 S CA -0.410 57.762 58.200 -0.047 0.000 0.978 863 S CB 1.581 64.765 63.200 -0.027 0.000 1.073 863 S HN 1.241 nan 8.310 nan 0.000 0.491 864 G N 0.324 109.082 108.800 -0.070 0.000 2.682 864 G HA2 0.630 4.592 3.960 0.003 0.000 0.300 864 G HA3 0.630 4.592 3.960 0.003 0.000 0.300 864 G C -0.934 173.997 174.900 0.052 0.000 1.391 864 G CA -0.437 44.647 45.100 -0.026 0.000 0.990 864 G HN 1.100 nan 8.290 nan 0.000 0.501 865 T N -0.422 114.242 114.554 0.182 0.000 2.861 865 T HA 0.666 5.018 4.350 0.003 0.000 0.287 865 T C -0.358 174.542 174.700 0.333 0.000 1.003 865 T CA -0.789 61.431 62.100 0.200 0.000 0.977 865 T CB 1.421 70.326 68.868 0.063 0.000 0.996 865 T HN 0.885 nan 8.240 nan 0.000 0.448 866 H N 1.246 120.482 119.070 0.276 0.000 2.595 866 H HA 0.701 5.258 4.556 0.003 0.000 0.346 866 H C -1.222 174.153 175.328 0.079 0.000 1.181 866 H CA -0.828 55.320 56.048 0.166 0.000 1.242 866 H CB 1.517 31.360 29.762 0.134 0.000 1.652 866 H HN 0.610 nan 8.280 nan 0.000 0.548 867 T N 2.040 116.629 114.554 0.058 0.000 2.890 867 T HA 0.217 4.569 4.350 0.003 0.000 0.295 867 T C -0.386 174.334 174.700 0.035 0.000 0.993 867 T CA -0.741 61.346 62.100 -0.022 0.000 0.979 867 T CB 1.337 70.203 68.868 -0.003 0.000 0.967 867 T HN 0.533 nan 8.240 nan 0.000 0.441 868 E N 3.080 123.293 120.200 0.023 0.000 2.227 868 E HA 0.577 4.928 4.350 0.003 0.000 0.282 868 E C 0.038 176.641 176.600 0.006 0.000 1.015 868 E CA -0.611 55.811 56.400 0.036 0.000 0.823 868 E CB 1.279 31.012 29.700 0.055 0.000 1.081 868 E HN 0.634 nan 8.360 nan 0.000 0.396 869 I N -0.419 120.151 120.570 0.001 0.000 3.170 869 I HA 0.538 4.710 4.170 0.003 0.000 0.312 869 I C -0.499 175.615 176.117 -0.005 0.000 1.085 869 I CA -1.266 60.032 61.300 -0.003 0.000 0.999 869 I CB 1.882 39.880 38.000 -0.004 0.000 1.233 869 I HN 0.346 nan 8.210 nan 0.000 0.467 870 N N 2.082 120.779 118.700 -0.005 0.000 2.518 870 N HA 0.408 5.150 4.740 0.003 0.000 0.284 870 N C 0.371 175.877 175.510 -0.006 0.000 1.230 870 N CA -0.948 52.099 53.050 -0.005 0.000 0.941 870 N CB 1.138 39.623 38.487 -0.004 0.000 1.219 870 N HN 0.867 nan 8.380 nan 0.000 0.560 871 L N -0.429 120.791 121.223 -0.005 0.000 2.021 871 L HA -0.223 4.119 4.340 0.003 0.000 0.215 871 L C 1.289 178.156 176.870 -0.004 0.000 1.074 871 L CA 1.757 56.594 54.840 -0.005 0.000 0.760 871 L CB -0.482 41.575 42.059 -0.004 0.000 0.889 871 L HN 0.559 nan 8.230 nan 0.000 0.433 872 D N -0.524 119.874 120.400 -0.003 0.000 2.178 872 D HA -0.184 4.458 4.640 0.003 0.000 0.201 872 D C 1.966 178.264 176.300 -0.003 0.000 0.980 872 D CA 0.943 54.941 54.000 -0.003 0.000 0.842 872 D CB -0.360 40.439 40.800 -0.002 0.000 0.948 872 D HN 0.297 nan 8.370 nan 0.000 0.472 873 N N 0.989 119.687 118.700 -0.003 0.000 2.142 873 N HA -0.100 4.642 4.740 0.003 0.000 0.186 873 N C 1.720 177.228 175.510 -0.004 0.000 1.023 873 N CA 1.346 54.394 53.050 -0.003 0.000 0.852 873 N CB -0.074 38.412 38.487 -0.003 0.000 0.998 873 N HN 0.065 nan 8.380 nan 0.000 0.424 874 A N 1.006 123.823 122.820 -0.005 0.000 1.933 874 A HA -0.062 4.260 4.320 0.003 0.000 0.218 874 A C 2.419 179.999 177.584 -0.007 0.000 1.175 874 A CA 0.878 52.911 52.037 -0.006 0.000 0.628 874 A CB -0.614 18.381 19.000 -0.008 0.000 0.814 874 A HN 0.351 nan 8.150 nan 0.000 0.444 875 I N -0.208 120.359 120.570 -0.006 0.000 2.226 875 I HA -0.237 3.935 4.170 0.003 0.000 0.245 875 I C 1.864 177.977 176.117 -0.006 0.000 1.100 875 I CA 1.457 62.753 61.300 -0.006 0.000 1.374 875 I CB -0.422 37.576 38.000 -0.005 0.000 1.057 875 I HN 0.224 nan 8.210 nan 0.000 0.413 876 D N 0.560 120.957 120.400 -0.004 0.000 2.144 876 D HA -0.173 4.469 4.640 0.003 0.000 0.199 876 D C 2.293 178.591 176.300 -0.004 0.000 0.984 876 D CA 1.422 55.420 54.000 -0.004 0.000 0.834 876 D CB -0.142 40.657 40.800 -0.002 0.000 0.955 876 D HN 0.310 nan 8.370 nan 0.000 0.465 877 M N -0.229 119.368 119.600 -0.004 0.000 2.175 877 M HA -0.077 4.405 4.480 0.003 0.000 0.264 877 M C 2.193 178.488 176.300 -0.008 0.000 1.063 877 M CA 0.939 56.237 55.300 -0.004 0.000 1.119 877 M CB -0.004 32.595 32.600 -0.002 0.000 1.377 877 M HN -0.006 nan 8.290 nan 0.000 0.415 878 I N -0.439 120.125 120.570 -0.011 0.000 2.163 878 I HA -0.290 3.882 4.170 0.003 0.000 0.240 878 I C 2.654 178.763 176.117 -0.014 0.000 1.081 878 I CA 1.211 62.502 61.300 -0.016 0.000 1.353 878 I CB -0.517 37.472 38.000 -0.018 0.000 1.054 878 I HN 0.296 nan 8.210 nan 0.000 0.407 879 R N 1.354 121.848 120.500 -0.011 0.000 2.119 879 R HA -0.276 4.066 4.340 0.003 0.000 0.246 879 R C 2.086 178.381 176.300 -0.009 0.000 1.146 879 R CA 2.237 58.331 56.100 -0.009 0.000 0.962 879 R CB -0.330 29.966 30.300 -0.006 0.000 0.863 879 R HN 0.384 nan 8.270 nan 0.000 0.442 880 E N -0.092 120.104 120.200 -0.008 0.000 2.347 880 E HA 0.020 4.371 4.350 0.003 0.000 0.196 880 E C -0.341 176.254 176.600 -0.008 0.000 1.008 880 E CA 0.416 56.812 56.400 -0.006 0.000 0.852 880 E CB 0.129 29.827 29.700 -0.004 0.000 0.783 880 E HN 0.484 nan 8.360 nan 0.000 0.505 881 A N 0.714 123.527 122.820 -0.011 0.000 2.354 881 A HA 0.187 4.509 4.320 0.003 0.000 0.269 881 A C 0.373 177.946 177.584 -0.019 0.000 1.109 881 A CA -0.526 51.502 52.037 -0.015 0.000 0.800 881 A CB 0.557 19.546 19.000 -0.017 0.000 1.045 881 A HN 0.192 nan 8.150 nan 0.000 0.489 882 N N 0.210 118.898 118.700 -0.020 0.000 2.432 882 N HA 0.022 4.764 4.740 0.003 0.000 0.174 882 N C 0.096 175.586 175.510 -0.032 0.000 1.037 882 N CA 1.172 54.208 53.050 -0.023 0.000 0.892 882 N CB 0.207 38.683 38.487 -0.019 0.000 1.049 882 N HN 0.719 nan 8.380 nan 0.000 0.442 883 S N 0.336 116.014 115.700 -0.036 0.000 2.502 883 S HA 0.702 5.174 4.470 0.003 0.000 0.304 883 S C -0.410 174.158 174.600 -0.053 0.000 1.097 883 S CA -0.774 57.395 58.200 -0.051 0.000 1.045 883 S CB 1.755 64.920 63.200 -0.058 0.000 1.019 883 S HN 0.025 nan 8.310 nan 0.000 0.481 884 I N 2.862 123.389 120.570 -0.072 0.000 2.582 884 I HA 0.518 4.690 4.170 0.003 0.000 0.292 884 I C -0.918 175.130 176.117 -0.114 0.000 1.066 884 I CA -0.915 60.337 61.300 -0.079 0.000 1.053 884 I CB 1.986 39.931 38.000 -0.092 0.000 1.241 884 I HN 0.597 nan 8.210 nan 0.000 0.421 885 I N 6.292 126.811 120.570 -0.084 0.000 2.509 885 I HA 0.480 4.652 4.170 0.003 0.000 0.293 885 I C -0.729 175.334 176.117 -0.091 0.000 1.020 885 I CA -0.629 60.613 61.300 -0.096 0.000 1.088 885 I CB 2.360 40.350 38.000 -0.017 0.000 1.267 885 I HN 0.341 nan 8.210 nan 0.000 0.430 886 I N 4.725 125.161 120.570 -0.225 0.000 2.378 886 I HA 0.282 4.454 4.170 0.003 0.000 0.291 886 I C -0.072 176.048 176.117 0.006 0.000 0.992 886 I CA -0.409 60.766 61.300 -0.208 0.000 1.154 886 I CB 2.002 39.651 38.000 -0.586 0.000 1.315 886 I HN 0.543 nan 8.210 nan 0.000 0.448 887 T N 4.016 118.623 114.554 0.089 0.000 2.963 887 T HA 0.476 4.827 4.350 0.003 0.000 0.343 887 T C -2.558 172.227 174.700 0.142 0.000 1.146 887 T CA -2.025 60.168 62.100 0.155 0.000 1.016 887 T CB 0.956 69.911 68.868 0.145 0.000 1.046 887 T HN 0.264 nan 8.240 nan 0.000 0.496 888 P HA 0.631 nan 4.420 nan 0.000 0.284 888 P C 0.044 177.409 177.300 0.108 0.000 1.258 888 P CA -0.105 63.078 63.100 0.138 0.000 0.824 888 P CB 1.923 33.721 31.700 0.164 0.000 1.038 889 G N -0.027 108.821 108.800 0.080 0.000 2.975 889 G HA2 0.178 4.140 3.960 0.003 0.000 0.291 889 G HA3 0.178 4.140 3.960 0.003 0.000 0.291 889 G C -0.214 174.735 174.900 0.082 0.000 1.334 889 G CA -0.503 44.651 45.100 0.091 0.000 0.843 889 G HN 0.376 nan 8.290 nan 0.000 0.548 890 Y N 0.814 121.122 120.300 0.014 0.000 2.181 890 Y HA -0.177 4.375 4.550 0.003 0.000 0.284 890 Y C 2.527 178.439 175.900 0.020 0.000 1.179 890 Y CA 2.909 61.015 58.100 0.010 0.000 1.179 890 Y CB -0.419 38.047 38.460 0.010 0.000 0.973 890 Y HN 0.456 nan 8.280 nan 0.000 0.519 891 G N 0.305 109.029 108.800 -0.126 0.000 2.442 891 G HA2 -0.296 3.666 3.960 0.003 0.000 0.219 891 G HA3 -0.296 3.666 3.960 0.003 0.000 0.219 891 G C 1.758 176.542 174.900 -0.194 0.000 1.141 891 G CA 0.964 45.952 45.100 -0.187 0.000 0.763 891 G HN 0.556 nan 8.290 nan 0.000 0.554 892 L N 0.208 121.359 121.223 -0.121 0.000 2.017 892 L HA -0.118 4.224 4.340 0.003 0.000 0.208 892 L C 2.877 179.667 176.870 -0.134 0.000 1.073 892 L CA 1.824 56.611 54.840 -0.088 0.000 0.745 892 L CB -0.434 41.604 42.059 -0.035 0.000 0.894 892 L HN 0.280 nan 8.230 nan 0.000 0.432 893 C N 0.267 119.456 119.300 -0.185 0.000 2.436 893 C HA -0.121 4.341 4.460 0.003 0.000 0.277 893 C C 3.105 177.965 174.990 -0.217 0.000 1.241 893 C CA 0.640 59.552 59.018 -0.177 0.000 1.721 893 C CB -1.692 25.956 27.740 -0.153 0.000 2.043 893 C HN 0.738 nan 8.230 nan 0.000 0.472 894 A N 0.664 123.227 122.820 -0.429 0.000 1.917 894 A HA -0.015 4.307 4.320 0.003 0.000 0.219 894 A C 2.230 179.723 177.584 -0.153 0.000 1.182 894 A CA 2.352 54.185 52.037 -0.340 0.000 0.633 894 A CB -0.815 17.870 19.000 -0.525 0.000 0.819 894 A HN 0.696 nan 8.150 nan 0.000 0.448 895 A N -2.219 120.520 122.820 -0.135 0.000 2.251 895 A HA 0.361 4.683 4.320 0.003 0.000 0.209 895 A C 0.909 178.483 177.584 -0.017 0.000 1.187 895 A CA 0.881 52.882 52.037 -0.059 0.000 0.823 895 A CB -0.111 18.859 19.000 -0.051 0.000 0.846 895 A HN 0.370 nan 8.150 nan 0.000 0.486 896 K N -1.983 118.407 120.400 -0.016 0.000 3.096 896 K HA -0.217 4.105 4.320 0.003 0.000 0.266 896 K C 0.597 177.250 176.600 0.087 0.000 1.043 896 K CA 0.824 57.146 56.287 0.058 0.000 0.758 896 K CB -2.318 30.247 32.500 0.107 0.000 1.260 896 K HN 0.642 nan 8.250 nan 0.000 0.481 897 A N -0.096 122.731 122.820 0.013 0.000 2.251 897 A HA -0.003 4.319 4.320 0.003 0.000 0.209 897 A C 1.706 179.274 177.584 -0.026 0.000 1.187 897 A CA 0.525 52.573 52.037 0.019 0.000 0.823 897 A CB -0.014 18.988 19.000 0.002 0.000 0.846 897 A HN 0.425 nan 8.150 nan 0.000 0.486 898 Q N -0.485 119.228 119.800 -0.146 0.000 2.077 898 Q HA -0.242 4.100 4.340 0.003 0.000 0.206 898 Q C 1.419 177.212 176.000 -0.344 0.000 0.989 898 Q CA 2.352 57.960 55.803 -0.325 0.000 0.853 898 Q CB -0.810 27.558 28.738 -0.617 0.000 0.907 898 Q HN 0.789 nan 8.270 nan 0.000 0.418 899 Y N 0.691 120.980 120.300 -0.019 0.000 2.049 899 Y HA -0.182 4.370 4.550 0.003 0.000 0.277 899 Y C -0.412 175.490 175.900 0.003 0.000 1.143 899 Y CA 1.497 59.590 58.100 -0.013 0.000 1.115 899 Y CB -2.072 36.380 38.460 -0.015 0.000 0.975 899 Y HN 0.207 nan 8.280 nan 0.000 0.487 900 P HA -0.175 nan 4.420 nan 0.000 0.217 900 P C 1.764 179.102 177.300 0.063 0.000 1.150 900 P CA 1.524 64.677 63.100 0.088 0.000 0.832 900 P CB -0.047 31.695 31.700 0.071 0.000 0.787 901 I N 0.501 121.103 120.570 0.054 0.000 2.315 901 I HA -0.150 4.022 4.170 0.003 0.000 0.248 901 I C 2.355 178.538 176.117 0.111 0.000 1.117 901 I CA 1.029 62.378 61.300 0.082 0.000 1.404 901 I CB -1.109 36.962 38.000 0.118 0.000 1.071 901 I HN -0.136 nan 8.210 nan 0.000 0.419 902 A N -0.069 122.788 122.820 0.061 0.000 1.877 902 A HA -0.224 4.098 4.320 0.003 0.000 0.216 902 A C 2.007 179.628 177.584 0.061 0.000 1.186 902 A CA 2.129 54.196 52.037 0.050 0.000 0.620 902 A CB -0.929 18.045 19.000 -0.043 0.000 0.822 902 A HN 0.449 nan 8.150 nan 0.000 0.443 903 D N -0.455 119.978 120.400 0.056 0.000 2.117 903 D HA -0.129 4.513 4.640 0.003 0.000 0.197 903 D C 1.819 178.144 176.300 0.042 0.000 0.987 903 D CA 1.188 55.218 54.000 0.049 0.000 0.829 903 D CB -0.483 40.347 40.800 0.051 0.000 0.961 903 D HN 0.309 nan 8.370 nan 0.000 0.460 904 L N 0.665 121.914 121.223 0.043 0.000 2.012 904 L HA -0.158 4.184 4.340 0.003 0.000 0.210 904 L C 2.193 179.077 176.870 0.022 0.000 1.073 904 L CA 1.424 56.281 54.840 0.028 0.000 0.748 904 L CB -0.605 41.468 42.059 0.023 0.000 0.891 904 L HN -0.085 nan 8.230 nan 0.000 0.431 905 V N -0.223 119.717 119.914 0.043 0.000 2.407 905 V HA -0.311 3.811 4.120 0.003 0.000 0.248 905 V C 2.654 178.768 176.094 0.034 0.000 1.055 905 V CA 2.031 64.351 62.300 0.034 0.000 1.049 905 V CB -0.729 31.162 31.823 0.113 0.000 0.662 905 V HN 0.533 nan 8.190 nan 0.000 0.455 906 K N -0.272 120.153 120.400 0.042 0.000 2.026 906 K HA -0.188 4.134 4.320 0.003 0.000 0.208 906 K C 2.216 178.827 176.600 0.019 0.000 1.048 906 K CA 1.828 58.133 56.287 0.031 0.000 0.929 906 K CB -0.177 32.342 32.500 0.030 0.000 0.713 906 K HN 0.375 nan 8.250 nan 0.000 0.439 907 M N 0.676 120.286 119.600 0.016 0.000 2.086 907 M HA -0.170 4.312 4.480 0.003 0.000 0.261 907 M C 2.185 178.486 176.300 0.003 0.000 1.067 907 M CA 1.500 56.805 55.300 0.009 0.000 1.116 907 M CB -0.323 32.283 32.600 0.009 0.000 1.348 907 M HN 0.151 nan 8.290 nan 0.000 0.407 908 L N -0.595 120.627 121.223 -0.002 0.000 2.046 908 L HA -0.186 4.156 4.340 0.003 0.000 0.208 908 L C 2.504 179.368 176.870 -0.011 0.000 1.077 908 L CA 1.289 56.122 54.840 -0.011 0.000 0.747 908 L CB -1.168 40.877 42.059 -0.024 0.000 0.896 908 L HN 0.335 nan 8.230 nan 0.000 0.432 909 T N -0.900 113.651 114.554 -0.006 0.000 2.788 909 T HA -0.185 4.167 4.350 0.003 0.000 0.268 909 T C 1.711 176.411 174.700 -0.001 0.000 1.044 909 T CA 1.209 63.307 62.100 -0.004 0.000 1.139 909 T CB -0.156 68.716 68.868 0.007 0.000 0.867 909 T HN 0.373 nan 8.240 nan 0.000 0.454 910 E N 0.965 121.167 120.200 0.003 0.000 2.268 910 E HA -0.079 4.273 4.350 0.003 0.000 0.195 910 E C 1.947 178.547 176.600 0.000 0.000 0.995 910 E CA 0.639 57.041 56.400 0.003 0.000 0.836 910 E CB -0.016 29.688 29.700 0.006 0.000 0.763 910 E HN 0.577 nan 8.360 nan 0.000 0.491 911 Q N -0.785 119.013 119.800 -0.003 0.000 2.365 911 Q HA 0.099 4.441 4.340 0.003 0.000 0.203 911 Q C 0.871 176.868 176.000 -0.006 0.000 0.929 911 Q CA 0.406 56.206 55.803 -0.004 0.000 0.948 911 Q CB 0.931 29.666 28.738 -0.006 0.000 1.043 911 Q HN 0.369 nan 8.270 nan 0.000 0.505 912 G N 1.424 110.220 108.800 -0.007 0.000 2.175 912 G HA2 -0.267 3.695 3.960 0.003 0.000 0.244 912 G HA3 -0.267 3.695 3.960 0.003 0.000 0.244 912 G C -0.034 174.858 174.900 -0.013 0.000 0.982 912 G CA -0.247 44.848 45.100 -0.008 0.000 0.641 912 G HN 0.227 nan 8.290 nan 0.000 0.527 913 K N 0.517 120.907 120.400 -0.017 0.000 2.218 913 K HA 0.388 4.709 4.320 0.003 0.000 0.276 913 K C 0.336 176.918 176.600 -0.030 0.000 1.022 913 K CA -0.457 55.816 56.287 -0.024 0.000 0.946 913 K CB 1.131 33.613 32.500 -0.029 0.000 1.000 913 K HN 0.129 nan 8.250 nan 0.000 0.468 914 K N 3.214 123.591 120.400 -0.037 0.000 2.250 914 K HA 0.140 4.462 4.320 0.003 0.000 0.285 914 K C -1.167 175.394 176.600 -0.064 0.000 1.097 914 K CA -0.319 55.942 56.287 -0.044 0.000 0.913 914 K CB 0.356 32.828 32.500 -0.047 0.000 1.179 914 K HN 0.280 nan 8.250 nan 0.000 0.462 915 V N 5.596 125.470 119.914 -0.066 0.000 2.409 915 V HA 0.487 4.609 4.120 0.003 0.000 0.291 915 V C -0.147 175.878 176.094 -0.116 0.000 1.020 915 V CA -0.827 61.406 62.300 -0.112 0.000 0.848 915 V CB 1.423 33.176 31.823 -0.117 0.000 0.990 915 V HN 0.773 nan 8.190 nan 0.000 0.430 916 R N 2.938 123.336 120.500 -0.170 0.000 2.867 916 R HA 0.699 5.041 4.340 0.003 0.000 0.268 916 R C -1.685 174.490 176.300 -0.207 0.000 1.014 916 R CA -0.729 55.310 56.100 -0.102 0.000 0.946 916 R CB 2.369 32.632 30.300 -0.063 0.000 1.208 916 R HN 0.499 nan 8.270 nan 0.000 0.477 917 F N -0.360 119.569 119.950 -0.035 0.000 2.450 917 F HA 0.535 5.067 4.527 0.008 0.000 0.332 917 F C 0.833 176.628 175.800 -0.008 0.000 1.093 917 F CA -0.495 57.496 58.000 -0.015 0.000 1.003 917 F CB 2.216 41.201 39.000 -0.025 0.000 1.151 917 F HN 0.551 nan 8.300 nan 0.000 0.474 918 G N 4.358 113.279 108.800 0.202 0.000 2.533 918 G HA2 0.602 4.564 3.960 0.003 0.000 0.310 918 G HA3 0.602 4.564 3.960 0.003 0.000 0.310 918 G C -1.186 173.827 174.900 0.189 0.000 1.266 918 G CA -0.431 44.763 45.100 0.157 0.000 0.967 918 G HN 0.346 nan 8.290 nan 0.000 0.493 919 I N 2.928 123.583 120.570 0.143 0.000 2.354 919 I HA 0.268 4.440 4.170 0.003 0.000 0.292 919 I C 0.208 176.403 176.117 0.130 0.000 0.989 919 I CA -1.139 60.243 61.300 0.136 0.000 1.188 919 I CB 1.280 39.332 38.000 0.086 0.000 1.342 919 I HN 0.454 nan 8.210 nan 0.000 0.457 920 H N 8.262 127.381 119.070 0.082 0.000 2.652 920 H HA 0.199 4.756 4.556 0.002 0.000 0.349 920 H C -1.754 173.605 175.328 0.051 0.000 1.099 920 H CA -1.326 54.765 56.048 0.071 0.000 1.417 920 H CB 1.881 31.686 29.762 0.071 0.000 1.457 920 H HN 0.277 nan 8.280 nan 0.000 0.568 921 P HA -0.179 nan 4.420 nan 0.000 0.216 921 P C 0.877 178.289 177.300 0.186 0.000 1.150 921 P CA 1.687 64.831 63.100 0.073 0.000 0.843 921 P CB 0.192 31.885 31.700 -0.011 0.000 0.787 922 V N -5.236 114.910 119.914 0.387 0.000 2.982 922 V HA 0.635 4.757 4.120 0.003 0.000 0.368 922 V C 0.505 176.639 176.094 0.066 0.000 1.350 922 V CA -0.890 61.505 62.300 0.159 0.000 1.251 922 V CB -0.888 30.986 31.823 0.084 0.000 1.284 922 V HN -0.045 nan 8.190 nan 0.000 0.533 923 A N 0.770 123.662 122.820 0.120 0.000 2.445 923 A HA 0.701 5.023 4.320 0.003 0.000 0.242 923 A C 1.243 178.862 177.584 0.057 0.000 1.075 923 A CA 0.917 52.997 52.037 0.071 0.000 0.777 923 A CB -0.395 18.678 19.000 0.122 0.000 1.013 923 A HN 2.231 nan 8.150 nan 0.000 0.493 924 G N 1.069 109.920 108.800 0.084 0.000 2.593 924 G HA2 -0.165 3.797 3.960 0.003 0.000 0.237 924 G HA3 -0.165 3.797 3.960 0.003 0.000 0.237 924 G C 0.343 175.264 174.900 0.035 0.000 1.312 924 G CA 0.191 45.374 45.100 0.139 0.000 0.896 924 G HN 0.895 nan 8.290 nan 0.000 0.574 925 R N -0.675 119.849 120.500 0.040 0.000 2.476 925 R HA 0.373 4.715 4.340 0.003 0.000 0.276 925 R C 0.771 177.031 176.300 -0.065 0.000 0.941 925 R CA 0.418 56.457 56.100 -0.101 0.000 1.088 925 R CB 0.456 30.682 30.300 -0.124 0.000 1.216 925 R HN 0.567 nan 8.270 nan 0.000 0.533 926 M N 0.380 119.972 119.600 -0.014 0.000 2.593 926 M HA 0.400 4.882 4.480 0.003 0.000 0.290 926 M C -2.615 173.686 176.300 0.002 0.000 1.244 926 M CA -2.082 53.214 55.300 -0.008 0.000 0.857 926 M CB 2.868 35.473 32.600 0.009 0.000 1.738 926 M HN -0.325 nan 8.290 nan 0.000 0.461 927 P HA 0.139 nan 4.420 nan 0.000 0.267 927 P C 0.647 177.957 177.300 0.017 0.000 1.205 927 P CA 0.792 63.900 63.100 0.013 0.000 0.765 927 P CB 0.391 32.098 31.700 0.011 0.000 0.828 928 G N 2.551 111.364 108.800 0.022 0.000 2.180 928 G HA2 -0.390 3.572 3.960 0.003 0.000 0.263 928 G HA3 -0.390 3.572 3.960 0.003 0.000 0.263 928 G C 1.125 176.030 174.900 0.009 0.000 0.989 928 G CA 0.728 45.839 45.100 0.019 0.000 0.692 928 G HN 0.612 nan 8.290 nan 0.000 0.526 929 Q N -0.771 119.036 119.800 0.013 0.000 2.077 929 Q HA -0.105 4.237 4.340 0.003 0.000 0.206 929 Q C 2.516 178.506 176.000 -0.017 0.000 0.989 929 Q CA 1.611 57.418 55.803 0.007 0.000 0.853 929 Q CB -0.193 28.560 28.738 0.026 0.000 0.907 929 Q HN 0.498 nan 8.270 nan 0.000 0.418 930 L N 0.956 122.170 121.223 -0.014 0.000 2.093 930 L HA -0.143 4.199 4.340 0.003 0.000 0.208 930 L C 1.904 178.711 176.870 -0.105 0.000 1.085 930 L CA 1.725 56.533 54.840 -0.052 0.000 0.755 930 L CB -1.517 40.532 42.059 -0.016 0.000 0.904 930 L HN 0.355 nan 8.230 nan 0.000 0.435 931 N N -0.436 118.220 118.700 -0.073 0.000 2.069 931 N HA -0.161 4.581 4.740 0.003 0.000 0.191 931 N C 1.928 177.371 175.510 -0.112 0.000 1.031 931 N CA 1.121 54.112 53.050 -0.097 0.000 0.852 931 N CB -0.480 37.995 38.487 -0.020 0.000 1.018 931 N HN 0.047 nan 8.380 nan 0.000 0.423 932 V N 1.042 120.920 119.914 -0.060 0.000 2.295 932 V HA -0.166 3.956 4.120 0.003 0.000 0.246 932 V C 2.146 178.182 176.094 -0.096 0.000 1.049 932 V CA 1.393 63.664 62.300 -0.047 0.000 1.024 932 V CB -0.621 31.194 31.823 -0.013 0.000 0.648 932 V HN 0.289 nan 8.190 nan 0.000 0.447 933 L N -0.840 120.314 121.223 -0.115 0.000 2.083 933 L HA -0.163 4.179 4.340 0.003 0.000 0.209 933 L C 2.388 179.096 176.870 -0.268 0.000 1.083 933 L CA 1.356 56.098 54.840 -0.162 0.000 0.752 933 L CB -0.528 41.444 42.059 -0.144 0.000 0.899 933 L HN 0.306 nan 8.230 nan 0.000 0.433 934 L N -0.479 120.560 121.223 -0.306 0.000 2.056 934 L HA -0.155 4.186 4.340 0.003 0.000 0.207 934 L C 2.932 179.561 176.870 -0.401 0.000 1.078 934 L CA 0.999 55.586 54.840 -0.423 0.000 0.749 934 L CB -0.739 40.972 42.059 -0.579 0.000 0.901 934 L HN 0.228 nan 8.230 nan 0.000 0.433 935 A N 0.323 122.917 122.820 -0.377 0.000 1.851 935 A HA -0.313 4.009 4.320 0.003 0.000 0.216 935 A C 2.224 179.679 177.584 -0.215 0.000 1.195 935 A CA 2.128 53.927 52.037 -0.397 0.000 0.622 935 A CB -0.774 18.050 19.000 -0.293 0.000 0.831 935 A HN 0.483 nan 8.150 nan 0.000 0.444 936 E N -0.269 119.847 120.200 -0.140 0.000 2.219 936 E HA -0.156 4.196 4.350 0.003 0.000 0.198 936 E C 1.639 178.205 176.600 -0.057 0.000 0.998 936 E CA 1.059 57.425 56.400 -0.057 0.000 0.818 936 E CB -0.232 29.457 29.700 -0.019 0.000 0.741 936 E HN 0.558 nan 8.360 nan 0.000 0.477 937 A N -0.242 122.447 122.820 -0.219 0.000 2.251 937 A HA 0.309 4.631 4.320 0.003 0.000 0.209 937 A C 1.510 179.026 177.584 -0.113 0.000 1.187 937 A CA 0.718 52.602 52.037 -0.254 0.000 0.823 937 A CB -0.178 18.468 19.000 -0.591 0.000 0.846 937 A HN 0.447 nan 8.150 nan 0.000 0.486 938 G N -1.159 107.569 108.800 -0.121 0.000 2.142 938 G HA2 -0.165 3.797 3.960 0.003 0.000 0.225 938 G HA3 -0.165 3.797 3.960 0.003 0.000 0.225 938 G C 0.024 174.847 174.900 -0.128 0.000 1.015 938 G CA 0.049 45.096 45.100 -0.088 0.000 0.716 938 G HN 0.723 nan 8.290 nan 0.000 0.508 939 V N 1.397 121.170 119.914 -0.234 0.000 2.461 939 V HA 0.365 4.487 4.120 0.003 0.000 0.275 939 V C -1.276 174.654 176.094 -0.273 0.000 1.047 939 V CA -1.355 60.805 62.300 -0.234 0.000 0.955 939 V CB 1.272 32.856 31.823 -0.399 0.000 0.988 939 V HN 0.177 nan 8.190 nan 0.000 0.471 940 P HA 0.022 nan 4.420 nan 0.000 0.261 940 P C 0.066 177.319 177.300 -0.078 0.000 1.183 940 P CA 0.244 63.313 63.100 -0.051 0.000 0.761 940 P CB 0.160 31.873 31.700 0.022 0.000 0.785 941 Y N 1.867 122.153 120.300 -0.024 0.000 2.298 941 Y HA -0.252 4.300 4.550 0.004 0.000 0.287 941 Y C 2.110 178.006 175.900 -0.006 0.000 1.164 941 Y CA 1.818 59.902 58.100 -0.025 0.000 1.229 941 Y CB -0.715 37.731 38.460 -0.023 0.000 0.977 941 Y HN 0.432 nan 8.280 nan 0.000 0.538 942 D N 0.573 121.059 120.400 0.143 0.000 2.371 942 D HA -0.126 4.516 4.640 0.003 0.000 0.221 942 D C 1.150 177.492 176.300 0.069 0.000 0.986 942 D CA 0.942 54.997 54.000 0.091 0.000 0.899 942 D CB -0.913 39.928 40.800 0.070 0.000 0.902 942 D HN 0.646 nan 8.370 nan 0.000 0.530 943 I N -2.796 117.818 120.570 0.074 0.000 3.974 943 I HA 0.294 4.466 4.170 0.003 0.000 0.334 943 I C -0.560 175.651 176.117 0.157 0.000 1.437 943 I CA -0.595 60.766 61.300 0.101 0.000 1.113 943 I CB 0.680 38.756 38.000 0.127 0.000 1.063 943 I HN -0.304 nan 8.210 nan 0.000 0.400 944 V N 3.373 123.342 119.914 0.091 0.000 2.328 944 V HA 0.452 4.574 4.120 0.003 0.000 0.278 944 V C -0.302 175.834 176.094 0.069 0.000 1.021 944 V CA -0.344 62.002 62.300 0.077 0.000 0.838 944 V CB 1.333 33.114 31.823 -0.071 0.000 0.999 944 V HN 0.181 nan 8.190 nan 0.000 0.447 945 L N 4.767 126.036 121.223 0.077 0.000 2.342 945 L HA 0.553 4.895 4.340 0.003 0.000 0.271 945 L C 0.358 177.253 176.870 0.043 0.000 1.008 945 L CA -0.492 54.374 54.840 0.044 0.000 0.818 945 L CB 1.835 43.901 42.059 0.012 0.000 1.296 945 L HN 0.769 nan 8.230 nan 0.000 0.427 946 E N 2.345 122.563 120.200 0.030 0.000 2.373 946 E HA 0.151 4.503 4.350 0.003 0.000 0.263 946 E C 1.045 177.652 176.600 0.011 0.000 1.073 946 E CA -0.502 55.911 56.400 0.021 0.000 0.894 946 E CB 0.938 30.644 29.700 0.010 0.000 1.008 946 E HN 0.732 nan 8.360 nan 0.000 0.420 947 M N 2.231 121.831 119.600 -0.001 0.000 2.113 947 M HA -0.294 4.188 4.480 0.003 0.000 0.255 947 M C 0.855 177.161 176.300 0.009 0.000 1.073 947 M CA 2.380 57.681 55.300 0.002 0.000 1.091 947 M CB -0.306 32.233 32.600 -0.102 0.000 1.309 947 M HN 0.622 nan 8.290 nan 0.000 0.407 948 D N 0.321 120.716 120.400 -0.008 0.000 2.221 948 D HA -0.190 4.452 4.640 0.003 0.000 0.204 948 D C 1.633 177.963 176.300 0.050 0.000 0.982 948 D CA 1.825 55.835 54.000 0.016 0.000 0.857 948 D CB -0.374 40.425 40.800 -0.002 0.000 0.934 948 D HN 0.775 nan 8.370 nan 0.000 0.475 949 E N -0.187 120.037 120.200 0.041 0.000 2.474 949 E HA 0.060 4.412 4.350 0.003 0.000 0.195 949 E C 1.729 178.371 176.600 0.070 0.000 1.039 949 E CA 0.038 56.483 56.400 0.074 0.000 0.881 949 E CB 0.343 30.069 29.700 0.043 0.000 0.970 949 E HN 0.264 nan 8.360 nan 0.000 0.486 950 I N -0.183 120.365 120.570 -0.038 0.000 4.655 950 I HA 0.059 4.231 4.170 0.003 0.000 0.333 950 I C 1.313 177.159 176.117 -0.452 0.000 1.312 950 I CA -0.072 61.061 61.300 -0.279 0.000 1.270 950 I CB 0.457 38.299 38.000 -0.263 0.000 1.318 950 I HN -0.078 nan 8.210 nan 0.000 0.456 951 N N 1.752 120.367 118.700 -0.142 0.000 2.137 951 N HA -0.258 4.484 4.740 0.003 0.000 0.190 951 N C 1.818 177.292 175.510 -0.059 0.000 1.017 951 N CA 1.971 55.025 53.050 0.007 0.000 0.859 951 N CB -0.329 38.241 38.487 0.138 0.000 1.002 951 N HN 0.561 nan 8.380 nan 0.000 0.428 952 H N -1.535 117.486 119.070 -0.083 0.000 2.545 952 H HA 0.022 4.581 4.556 0.005 0.000 0.282 952 H C 0.097 175.358 175.328 -0.111 0.000 1.020 952 H CA 0.860 56.867 56.048 -0.068 0.000 1.243 952 H CB -0.079 29.651 29.762 -0.055 0.000 1.377 952 H HN 0.130 nan 8.280 nan 0.000 0.581 953 D N 0.298 120.276 120.400 -0.703 0.000 2.349 953 D HA 0.043 4.685 4.640 0.003 0.000 0.215 953 D C 1.655 177.724 176.300 -0.385 0.000 1.016 953 D CA -0.045 53.633 54.000 -0.538 0.000 0.870 953 D CB -0.476 39.950 40.800 -0.624 0.000 0.917 953 D HN 0.328 nan 8.370 nan 0.000 0.524 954 F N 1.019 120.850 119.950 -0.199 0.000 2.126 954 F HA -0.102 4.424 4.527 -0.001 0.000 0.299 954 F C -0.466 175.247 175.800 -0.145 0.000 1.096 954 F CA 0.876 58.769 58.000 -0.180 0.000 1.255 954 F CB -1.281 37.576 39.000 -0.240 0.000 0.997 954 F HN 0.077 nan 8.300 nan 0.000 0.479 955 P HA -0.139 nan 4.420 nan 0.000 0.219 955 P C 0.122 177.421 177.300 -0.002 0.000 1.146 955 P CA 1.631 64.736 63.100 0.010 0.000 0.808 955 P CB -0.077 31.626 31.700 0.005 0.000 0.779 956 D N -2.779 117.602 120.400 -0.032 0.000 2.340 956 D HA 0.034 4.675 4.640 0.003 0.000 0.217 956 D C -0.029 176.243 176.300 -0.047 0.000 1.081 956 D CA 0.423 54.400 54.000 -0.039 0.000 0.842 956 D CB -0.240 40.527 40.800 -0.055 0.000 0.934 956 D HN 0.060 nan 8.370 nan 0.000 0.511 957 T N 0.408 114.941 114.554 -0.036 0.000 2.837 957 T HA 0.093 4.445 4.350 0.003 0.000 0.285 957 T C 0.538 175.239 174.700 0.003 0.000 0.984 957 T CA -0.663 61.419 62.100 -0.030 0.000 1.049 957 T CB 1.888 70.737 68.868 -0.030 0.000 0.947 957 T HN -0.135 nan 8.240 nan 0.000 0.472 958 D N 1.082 121.477 120.400 -0.008 0.000 2.084 958 D HA 0.033 4.675 4.640 0.003 0.000 0.196 958 D C 0.381 176.687 176.300 0.010 0.000 0.985 958 D CA 1.081 55.081 54.000 -0.000 0.000 0.826 958 D CB 0.139 40.933 40.800 -0.010 0.000 0.978 958 D HN 0.254 nan 8.370 nan 0.000 0.456 959 L N -0.138 121.089 121.223 0.007 0.000 2.422 959 L HA 0.449 4.790 4.340 0.003 0.000 0.264 959 L C -1.541 175.343 176.870 0.023 0.000 0.984 959 L CA -0.746 54.101 54.840 0.012 0.000 0.819 959 L CB 2.452 44.508 42.059 -0.005 0.000 1.330 959 L HN -0.284 nan 8.230 nan 0.000 0.410 960 V N 5.493 125.429 119.914 0.036 0.000 2.540 960 V HA 0.493 4.615 4.120 0.003 0.000 0.302 960 V C -0.418 175.687 176.094 0.018 0.000 1.035 960 V CA -0.538 61.793 62.300 0.052 0.000 0.873 960 V CB 1.752 33.620 31.823 0.074 0.000 0.992 960 V HN 0.606 nan 8.190 nan 0.000 0.428 961 L N 5.147 126.368 121.223 -0.002 0.000 2.277 961 L HA 0.508 4.850 4.340 0.003 0.000 0.284 961 L C -0.492 176.384 176.870 0.010 0.000 1.028 961 L CA -0.660 54.174 54.840 -0.010 0.000 0.835 961 L CB 1.642 43.676 42.059 -0.042 0.000 1.215 961 L HN 0.370 nan 8.230 nan 0.000 0.425 962 V N 5.585 125.515 119.914 0.026 0.000 2.368 962 V HA 0.291 4.413 4.120 0.003 0.000 0.266 962 V C 0.370 176.488 176.094 0.039 0.000 1.045 962 V CA -0.003 62.325 62.300 0.047 0.000 0.899 962 V CB 1.190 33.054 31.823 0.068 0.000 1.006 962 V HN 0.517 nan 8.190 nan 0.000 0.470 963 I N 4.637 125.236 120.570 0.048 0.000 2.371 963 I HA 0.452 4.624 4.170 0.003 0.000 0.282 963 I C 1.172 177.313 176.117 0.040 0.000 1.031 963 I CA -0.262 61.061 61.300 0.037 0.000 1.180 963 I CB 1.136 39.161 38.000 0.042 0.000 1.336 963 I HN 0.828 nan 8.210 nan 0.000 0.467 964 G N 4.569 113.387 108.800 0.030 0.000 2.198 964 G HA2 -0.176 3.786 3.960 0.003 0.000 0.260 964 G HA3 -0.176 3.786 3.960 0.003 0.000 0.260 964 G C 0.129 175.075 174.900 0.076 0.000 1.025 964 G CA 0.281 45.402 45.100 0.035 0.000 0.769 964 G HN 0.844 nan 8.290 nan 0.000 0.507 965 A N -1.080 121.794 122.820 0.090 0.000 2.356 965 A HA 0.896 5.218 4.320 0.003 0.000 0.323 965 A C 0.503 178.162 177.584 0.126 0.000 1.119 965 A CA 0.285 52.384 52.037 0.103 0.000 0.790 965 A CB 1.592 20.649 19.000 0.095 0.000 1.273 965 A HN 0.457 nan 8.150 nan 0.000 0.452 966 N N -0.738 118.027 118.700 0.108 0.000 2.951 966 N HA -0.042 4.700 4.740 0.003 0.000 0.319 966 N C 0.389 175.919 175.510 0.034 0.000 0.803 966 N CA 0.662 53.782 53.050 0.117 0.000 1.448 966 N CB -0.154 38.429 38.487 0.161 0.000 1.136 966 N HN 0.494 nan 8.380 nan 0.000 1.433 967 D N 0.578 120.990 120.400 0.019 0.000 2.149 967 D HA -0.106 4.536 4.640 0.003 0.000 0.198 967 D C 1.480 177.734 176.300 -0.076 0.000 0.990 967 D CA 2.064 56.049 54.000 -0.025 0.000 0.839 967 D CB -0.647 40.145 40.800 -0.012 0.000 0.948 967 D HN 0.634 nan 8.370 nan 0.000 0.460 968 T N -1.577 112.907 114.554 -0.117 0.000 3.113 968 T HA -0.014 4.338 4.350 0.003 0.000 0.263 968 T C 1.457 176.180 174.700 0.038 0.000 1.143 968 T CA 0.752 62.722 62.100 -0.215 0.000 1.090 968 T CB -0.181 68.534 68.868 -0.255 0.000 0.922 968 T HN 0.131 nan 8.240 nan 0.000 0.521 969 V N -2.222 117.727 119.914 0.059 0.000 3.078 969 V HA 0.464 4.586 4.120 0.003 0.000 0.344 969 V C -0.078 176.092 176.094 0.127 0.000 1.409 969 V CA -1.176 61.199 62.300 0.125 0.000 1.146 969 V CB -0.539 31.339 31.823 0.092 0.000 1.126 969 V HN 0.214 nan 8.190 nan 0.000 0.513 970 N N 2.326 121.050 118.700 0.041 0.000 2.406 970 N HA 0.146 4.888 4.740 0.003 0.000 0.251 970 N C 1.415 176.836 175.510 -0.148 0.000 1.069 970 N CA 0.922 53.917 53.050 -0.090 0.000 0.947 970 N CB 1.852 40.277 38.487 -0.103 0.000 1.111 970 N HN 0.627 nan 8.380 nan 0.000 0.497 971 S N 2.521 117.952 115.700 -0.448 0.000 2.507 971 S HA -0.101 4.371 4.470 0.003 0.000 0.235 971 S C 1.759 176.095 174.600 -0.440 0.000 0.988 971 S CA 0.642 58.322 58.200 -0.866 0.000 0.944 971 S CB -0.119 62.101 63.200 -1.634 0.000 0.762 971 S HN 0.538 nan 8.310 nan 0.000 0.526 972 A N 1.546 124.197 122.820 -0.282 0.000 2.070 972 A HA 0.324 4.646 4.320 0.003 0.000 0.220 972 A C 2.416 179.939 177.584 -0.102 0.000 1.159 972 A CA 1.311 53.242 52.037 -0.176 0.000 0.656 972 A CB -1.196 17.720 19.000 -0.140 0.000 0.800 972 A HN 0.852 nan 8.150 nan 0.000 0.453 973 A N -1.010 121.767 122.820 -0.070 0.000 2.015 973 A HA -0.145 4.177 4.320 0.003 0.000 0.219 973 A C 2.020 179.613 177.584 0.015 0.000 1.163 973 A CA 1.565 53.601 52.037 -0.002 0.000 0.646 973 A CB -0.261 18.769 19.000 0.051 0.000 0.806 973 A HN 0.653 nan 8.150 nan 0.000 0.448 974 Q N -1.676 118.123 119.800 -0.002 0.000 2.350 974 Q HA 0.068 4.410 4.340 0.003 0.000 0.225 974 Q C 1.015 177.004 176.000 -0.018 0.000 0.878 974 Q CA 0.511 56.334 55.803 0.033 0.000 0.935 974 Q CB 0.487 29.306 28.738 0.136 0.000 1.099 974 Q HN 0.777 nan 8.270 nan 0.000 0.527 975 E N 0.351 120.500 120.200 -0.086 0.000 2.447 975 E HA 0.004 4.356 4.350 0.003 0.000 0.204 975 E C -0.216 176.343 176.600 -0.068 0.000 0.977 975 E CA 0.130 56.476 56.400 -0.089 0.000 0.950 975 E CB 0.629 30.232 29.700 -0.161 0.000 0.975 975 E HN -0.024 nan 8.360 nan 0.000 0.496 976 D N 1.246 121.607 120.400 -0.064 0.000 2.464 976 D HA 0.092 4.734 4.640 0.003 0.000 0.243 976 D C -1.705 174.576 176.300 -0.031 0.000 1.104 976 D CA -2.559 51.412 54.000 -0.049 0.000 0.883 976 D CB 1.309 42.073 40.800 -0.060 0.000 1.050 976 D HN -0.174 nan 8.370 nan 0.000 0.524 977 P HA -0.123 nan 4.420 nan 0.000 0.221 977 P C 0.221 177.514 177.300 -0.011 0.000 1.145 977 P CA 0.886 63.980 63.100 -0.011 0.000 0.795 977 P CB 0.359 32.055 31.700 -0.007 0.000 0.775 978 N N -0.782 117.908 118.700 -0.017 0.000 2.336 978 N HA 0.013 4.754 4.740 0.003 0.000 0.189 978 N C 0.634 176.133 175.510 -0.018 0.000 1.113 978 N CA -0.147 52.894 53.050 -0.016 0.000 0.858 978 N CB -0.005 38.471 38.487 -0.018 0.000 0.970 978 N HN 0.040 nan 8.380 nan 0.000 0.471 979 S N 0.825 116.512 115.700 -0.022 0.000 2.576 979 S HA 0.103 4.575 4.470 0.003 0.000 0.276 979 S C 1.431 176.022 174.600 -0.016 0.000 1.339 979 S CA -0.690 57.495 58.200 -0.025 0.000 1.039 979 S CB 0.380 63.559 63.200 -0.034 0.000 0.902 979 S HN 0.331 nan 8.310 nan 0.000 0.516 980 I N 2.975 123.535 120.570 -0.016 0.000 2.916 980 I HA 0.035 4.207 4.170 0.003 0.000 0.267 980 I C 1.192 177.310 176.117 0.001 0.000 1.263 980 I CA 1.200 62.496 61.300 -0.008 0.000 1.471 980 I CB -0.532 37.462 38.000 -0.011 0.000 1.089 980 I HN 0.718 nan 8.210 nan 0.000 0.468 981 I N -1.024 119.545 120.570 -0.002 0.000 3.974 981 I HA 0.542 4.714 4.170 0.003 0.000 0.334 981 I C 1.088 177.214 176.117 0.015 0.000 1.437 981 I CA -0.728 60.578 61.300 0.010 0.000 1.113 981 I CB -0.188 37.815 38.000 0.005 0.000 1.063 981 I HN 0.043 nan 8.210 nan 0.000 0.400 982 A N 1.716 124.540 122.820 0.007 0.000 2.565 982 A HA 0.389 4.711 4.320 0.003 0.000 0.237 982 A C 1.649 179.248 177.584 0.026 0.000 1.053 982 A CA 0.910 52.953 52.037 0.010 0.000 0.755 982 A CB -0.607 18.395 19.000 0.003 0.000 0.980 982 A HN 1.207 nan 8.150 nan 0.000 0.506 983 G N 1.212 110.034 108.800 0.036 0.000 2.212 983 G HA2 -0.269 3.693 3.960 0.003 0.000 0.266 983 G HA3 -0.269 3.693 3.960 0.003 0.000 0.266 983 G C 0.344 175.280 174.900 0.059 0.000 0.978 983 G CA 0.686 45.813 45.100 0.045 0.000 0.632 983 G HN 0.788 nan 8.290 nan 0.000 0.537 984 M N 2.551 122.191 119.600 0.066 0.000 2.233 984 M HA 0.335 4.817 4.480 0.003 0.000 0.350 984 M C -1.669 174.705 176.300 0.124 0.000 1.176 984 M CA -1.489 53.864 55.300 0.088 0.000 1.150 984 M CB 0.628 33.279 32.600 0.084 0.000 1.530 984 M HN 0.032 nan 8.290 nan 0.000 0.459 985 P HA 0.247 nan 4.420 nan 0.000 0.271 985 P C -1.181 176.289 177.300 0.283 0.000 1.216 985 P CA -0.271 62.922 63.100 0.155 0.000 0.776 985 P CB 0.634 32.382 31.700 0.080 0.000 0.881 986 V N 0.291 120.357 119.914 0.254 0.000 3.159 986 V HA 0.483 4.605 4.120 0.003 0.000 0.308 986 V C -0.350 175.872 176.094 0.213 0.000 1.190 986 V CA -1.395 61.097 62.300 0.321 0.000 1.037 986 V CB 1.643 33.632 31.823 0.277 0.000 1.060 986 V HN 0.263 nan 8.190 nan 0.000 0.437 987 L N 1.720 123.067 121.223 0.206 0.000 2.360 987 L HA 0.372 4.713 4.340 0.003 0.000 0.276 987 L C 0.762 177.435 176.870 -0.329 0.000 1.121 987 L CA 0.167 55.031 54.840 0.039 0.000 0.845 987 L CB 0.624 42.741 42.059 0.096 0.000 1.143 987 L HN 0.778 nan 8.230 nan 0.000 0.452 988 E N 3.220 123.039 120.200 -0.636 0.000 2.392 988 E HA -0.018 4.334 4.350 0.003 0.000 0.307 988 E C 1.381 177.006 176.600 -1.626 0.000 1.505 988 E CA -0.178 55.401 56.400 -1.368 0.000 1.716 988 E CB 0.233 29.335 29.700 -0.996 0.000 1.450 988 E HN 0.688 nan 8.360 nan 0.000 0.484 989 V N -1.376 117.725 119.914 -1.355 0.000 2.469 989 V HA -0.238 3.884 4.120 0.003 0.000 0.251 989 V C 1.895 177.715 176.094 -0.457 0.000 1.064 989 V CA 1.390 63.065 62.300 -1.042 0.000 1.066 989 V CB -1.003 30.534 31.823 -0.477 0.000 0.667 989 V HN 0.746 nan 8.190 nan 0.000 0.461 990 W N 1.258 122.424 121.300 -0.225 0.000 2.611 990 W HA 0.127 4.787 4.660 0.000 0.000 0.251 990 W C 1.792 178.280 176.519 -0.052 0.000 1.265 990 W CA 0.727 58.011 57.345 -0.102 0.000 1.295 990 W CB -0.711 28.702 29.460 -0.078 0.000 1.129 990 W HN 0.111 nan 8.180 nan 0.000 0.630 991 K N 1.006 121.089 120.400 -0.529 0.000 2.432 991 K HA 0.058 4.380 4.320 0.003 0.000 0.196 991 K C 0.743 177.306 176.600 -0.062 0.000 1.038 991 K CA 0.479 56.614 56.287 -0.253 0.000 0.986 991 K CB -0.032 32.267 32.500 -0.334 0.000 0.782 991 K HN 0.016 nan 8.250 nan 0.000 0.485 992 S N 1.057 116.734 115.700 -0.038 0.000 2.614 992 S HA 0.088 4.560 4.470 0.003 0.000 0.265 992 S C 0.923 175.546 174.600 0.038 0.000 1.303 992 S CA -0.469 57.755 58.200 0.040 0.000 1.000 992 S CB 1.192 64.445 63.200 0.088 0.000 0.935 992 S HN 0.025 nan 8.310 nan 0.000 0.551 993 K N 0.538 120.959 120.400 0.036 0.000 2.063 993 K HA -0.055 4.267 4.320 0.003 0.000 0.208 993 K C 0.748 177.370 176.600 0.036 0.000 1.048 993 K CA 1.248 57.555 56.287 0.033 0.000 0.928 993 K CB -0.015 32.499 32.500 0.022 0.000 0.713 993 K HN 0.462 nan 8.250 nan 0.000 0.442 994 Q N -0.504 119.316 119.800 0.034 0.000 2.315 994 Q HA 0.434 4.776 4.340 0.003 0.000 0.273 994 Q C -1.887 174.134 176.000 0.035 0.000 1.053 994 Q CA -0.598 55.225 55.803 0.034 0.000 0.817 994 Q CB 2.158 30.909 28.738 0.023 0.000 1.326 994 Q HN -0.101 nan 8.270 nan 0.000 0.423 995 V N 4.981 124.919 119.914 0.040 0.000 2.604 995 V HA 0.608 4.730 4.120 0.003 0.000 0.305 995 V C -0.491 175.622 176.094 0.031 0.000 1.043 995 V CA -0.609 61.715 62.300 0.039 0.000 0.888 995 V CB 1.917 33.775 31.823 0.058 0.000 0.995 995 V HN 0.795 nan 8.190 nan 0.000 0.429 996 I N 4.322 124.904 120.570 0.020 0.000 2.418 996 I HA 0.463 4.634 4.170 0.003 0.000 0.287 996 I C -0.742 175.378 176.117 0.004 0.000 1.008 996 I CA -0.799 60.505 61.300 0.007 0.000 1.104 996 I CB 2.097 40.096 38.000 -0.003 0.000 1.264 996 I HN 0.264 nan 8.210 nan 0.000 0.438 997 V N 7.321 127.227 119.914 -0.013 0.000 2.394 997 V HA 0.405 4.527 4.120 0.003 0.000 0.282 997 V C 0.100 176.153 176.094 -0.069 0.000 1.031 997 V CA -0.370 61.912 62.300 -0.029 0.000 0.881 997 V CB 1.581 33.373 31.823 -0.053 0.000 0.982 997 V HN 0.653 nan 8.190 nan 0.000 0.451 998 M N 7.355 126.928 119.600 -0.044 0.000 2.044 998 M HA 0.535 5.017 4.480 0.003 0.000 0.333 998 M C -0.298 175.971 176.300 -0.052 0.000 1.004 998 M CA -0.260 55.011 55.300 -0.049 0.000 0.954 998 M CB 0.936 33.523 32.600 -0.023 0.000 1.468 998 M HN 0.775 nan 8.290 nan 0.000 0.414 999 K N 1.627 121.976 120.400 -0.085 0.000 2.556 999 K HA 0.572 4.893 4.320 0.003 0.000 0.289 999 K C -0.413 176.138 176.600 -0.082 0.000 1.040 999 K CA -1.048 55.194 56.287 -0.074 0.000 0.894 999 K CB 1.654 34.103 32.500 -0.085 0.000 1.547 999 K HN 0.417 nan 8.250 nan 0.000 0.417 1000 R N 0.121 120.586 120.500 -0.059 0.000 2.161 1000 R HA 0.066 4.408 4.340 0.003 0.000 0.213 1000 R C 0.658 176.916 176.300 -0.070 0.000 1.055 1000 R CA 1.224 57.294 56.100 -0.050 0.000 0.996 1000 R CB 0.173 30.460 30.300 -0.021 0.000 0.901 1000 R HN 0.759 nan 8.270 nan 0.000 0.456 1001 S N -1.552 114.089 115.700 -0.099 0.000 2.790 1001 S HA 0.240 4.712 4.470 0.003 0.000 0.292 1001 S C -0.197 174.273 174.600 -0.216 0.000 1.197 1001 S CA -0.847 57.283 58.200 -0.118 0.000 0.851 1001 S CB 0.803 63.972 63.200 -0.052 0.000 1.217 1001 S HN -0.081 nan 8.310 nan 0.000 0.526 1002 L N 1.552 122.671 121.223 -0.173 0.000 2.629 1002 L HA 0.414 4.756 4.340 0.003 0.000 0.230 1002 L C 1.407 178.355 176.870 0.130 0.000 1.151 1002 L CA 0.568 55.309 54.840 -0.164 0.000 0.924 1002 L CB -0.917 41.086 42.059 -0.094 0.000 1.137 1002 L HN 0.893 nan 8.230 nan 0.000 0.457 1003 G N -0.715 108.132 108.800 0.080 0.000 2.653 1003 G HA2 0.394 4.356 3.960 0.003 0.000 0.265 1003 G HA3 0.394 4.356 3.960 0.003 0.000 0.265 1003 G C 0.098 175.106 174.900 0.181 0.000 1.237 1003 G CA 0.057 45.230 45.100 0.122 0.000 0.946 1003 G HN 0.062 nan 8.290 nan 0.000 0.522 1004 V N -1.441 118.541 119.914 0.114 0.000 3.385 1004 V HA 0.840 4.962 4.120 0.003 0.000 0.301 1004 V C 0.918 177.070 176.094 0.097 0.000 1.082 1004 V CA 0.138 62.494 62.300 0.093 0.000 1.085 1004 V CB 0.824 32.670 31.823 0.039 0.000 1.152 1004 V HN 1.033 nan 8.190 nan 0.000 0.465 1005 G N -1.141 107.709 108.800 0.083 0.000 2.990 1005 G HA2 0.349 4.311 3.960 0.003 0.000 0.208 1005 G HA3 0.349 4.311 3.960 0.003 0.000 0.208 1005 G C -0.022 174.931 174.900 0.089 0.000 1.334 1005 G CA -0.066 45.098 45.100 0.106 0.000 1.024 1005 G HN 0.882 nan 8.290 nan 0.000 0.574 1006 Y N 0.705 120.984 120.300 -0.034 0.000 2.165 1006 Y HA -0.112 4.439 4.550 0.003 0.000 0.286 1006 Y C 2.838 178.711 175.900 -0.045 0.000 1.155 1006 Y CA 2.499 60.560 58.100 -0.064 0.000 1.164 1006 Y CB -0.130 38.271 38.460 -0.097 0.000 0.978 1006 Y HN 0.325 nan 8.280 nan 0.000 0.513 1007 A N 0.190 123.060 122.820 0.085 0.000 2.172 1007 A HA 0.271 4.593 4.320 0.003 0.000 0.216 1007 A C 1.579 179.130 177.584 -0.055 0.000 1.154 1007 A CA 0.907 52.948 52.037 0.007 0.000 0.701 1007 A CB -1.395 17.627 19.000 0.037 0.000 0.789 1007 A HN 1.095 nan 8.150 nan 0.000 0.465 1008 A N -1.798 120.989 122.820 -0.055 0.000 2.791 1008 A HA -0.017 4.305 4.320 0.003 0.000 0.292 1008 A C 0.407 177.970 177.584 -0.035 0.000 1.487 1008 A CA 0.871 52.876 52.037 -0.053 0.000 0.760 1008 A CB -2.654 16.294 19.000 -0.088 0.000 1.031 1008 A HN 1.773 nan 8.150 nan 0.000 0.503 1009 V N -2.529 117.369 119.914 -0.027 0.000 2.789 1009 V HA 0.793 4.915 4.120 0.003 0.000 0.311 1009 V C 0.064 176.132 176.094 -0.043 0.000 1.073 1009 V CA -0.734 61.544 62.300 -0.035 0.000 0.921 1009 V CB 1.859 33.656 31.823 -0.043 0.000 1.009 1009 V HN 0.519 nan 8.190 nan 0.000 0.426 1010 D N 2.664 123.038 120.400 -0.044 0.000 2.400 1010 D HA 0.113 4.755 4.640 0.003 0.000 0.238 1010 D C -0.280 175.921 176.300 -0.165 0.000 1.157 1010 D CA 0.518 54.486 54.000 -0.055 0.000 0.889 1010 D CB 0.802 41.596 40.800 -0.010 0.000 1.199 1010 D HN 0.791 nan 8.370 nan 0.000 0.436 1011 N N 2.790 121.277 118.700 -0.355 0.000 2.476 1011 N HA 0.289 5.031 4.740 0.003 0.000 0.257 1011 N C -2.230 172.912 175.510 -0.614 0.000 0.970 1011 N CA -2.059 50.635 53.050 -0.593 0.000 0.938 1011 N CB 1.826 39.719 38.487 -0.991 0.000 1.144 1011 N HN 0.112 nan 8.380 nan 0.000 0.500 1012 P HA -0.069 nan 4.420 nan 0.000 0.219 1012 P C 1.432 178.594 177.300 -0.230 0.000 1.146 1012 P CA 0.871 63.860 63.100 -0.184 0.000 0.808 1012 P CB 0.039 31.614 31.700 -0.209 0.000 0.779 1013 I N -5.077 115.277 120.570 -0.360 0.000 2.700 1013 I HA -0.170 4.002 4.170 0.003 0.000 0.261 1013 I C 1.726 177.799 176.117 -0.074 0.000 1.219 1013 I CA 1.350 62.537 61.300 -0.187 0.000 1.463 1013 I CB -1.074 36.882 38.000 -0.073 0.000 1.092 1013 I HN -0.142 nan 8.210 nan 0.000 0.452 1014 F N 0.404 120.138 119.950 -0.360 0.000 2.365 1014 F HA -0.115 4.413 4.527 0.001 0.000 0.300 1014 F C 1.270 176.632 175.800 -0.730 0.000 1.090 1014 F CA 0.562 58.208 58.000 -0.590 0.000 1.408 1014 F CB -0.214 38.254 39.000 -0.886 0.000 1.060 1014 F HN 0.126 nan 8.300 nan 0.000 0.534 1015 Y N -0.153 120.244 120.300 0.161 0.000 2.507 1015 Y HA 0.207 4.760 4.550 0.004 0.000 0.254 1015 Y C 0.440 176.378 175.900 0.063 0.000 1.171 1015 Y CA -0.600 57.569 58.100 0.114 0.000 1.238 1015 Y CB -0.120 38.383 38.460 0.071 0.000 1.148 1015 Y HN -0.245 nan 8.280 nan 0.000 0.525 1016 K N 2.630 123.085 120.400 0.092 0.000 2.270 1016 K HA 0.084 4.406 4.320 0.003 0.000 0.276 1016 K C -1.581 175.070 176.600 0.084 0.000 1.023 1016 K CA -1.567 54.766 56.287 0.076 0.000 0.955 1016 K CB 0.615 33.149 32.500 0.055 0.000 0.975 1016 K HN -0.060 nan 8.250 nan 0.000 0.471 1017 P HA -0.189 nan 4.420 nan 0.000 0.219 1017 P C 0.141 177.477 177.300 0.060 0.000 1.146 1017 P CA 1.444 64.582 63.100 0.064 0.000 0.808 1017 P CB 0.106 31.838 31.700 0.054 0.000 0.779 1018 N N -0.779 117.962 118.700 0.069 0.000 2.295 1018 N HA 0.039 4.781 4.740 0.003 0.000 0.221 1018 N C -0.509 175.040 175.510 0.065 0.000 1.129 1018 N CA -0.011 53.078 53.050 0.064 0.000 0.836 1018 N CB -0.523 38.006 38.487 0.070 0.000 1.040 1018 N HN -0.091 nan 8.380 nan 0.000 0.494 1019 T N 0.442 115.035 114.554 0.066 0.000 2.829 1019 T HA 0.730 5.082 4.350 0.003 0.000 0.280 1019 T C -0.677 174.050 174.700 0.044 0.000 0.999 1019 T CA -0.589 61.548 62.100 0.062 0.000 0.983 1019 T CB 1.800 70.714 68.868 0.078 0.000 0.968 1019 T HN 0.356 nan 8.240 nan 0.000 0.446 1020 A N 3.901 126.738 122.820 0.028 0.000 2.365 1020 A HA 0.818 5.140 4.320 0.003 0.000 0.318 1020 A C -0.552 177.024 177.584 -0.012 0.000 1.091 1020 A CA -0.875 51.170 52.037 0.014 0.000 0.763 1020 A CB 0.935 19.941 19.000 0.009 0.000 1.248 1020 A HN 0.662 nan 8.150 nan 0.000 0.442 1021 M N 2.640 122.226 119.600 -0.022 0.000 2.180 1021 M HA 0.370 4.851 4.480 0.003 0.000 0.350 1021 M C -0.805 175.464 176.300 -0.051 0.000 1.125 1021 M CA -0.274 54.979 55.300 -0.078 0.000 1.031 1021 M CB 0.798 33.331 32.600 -0.112 0.000 1.623 1021 M HN 0.623 nan 8.290 nan 0.000 0.451 1022 L N 5.576 126.761 121.223 -0.063 0.000 2.387 1022 L HA 0.457 4.799 4.340 0.003 0.000 0.259 1022 L C -1.036 175.801 176.870 -0.056 0.000 1.050 1022 L CA -0.429 54.386 54.840 -0.042 0.000 0.922 1022 L CB 0.522 42.563 42.059 -0.031 0.000 1.280 1022 L HN 0.657 nan 8.230 nan 0.000 0.449 1023 L N 3.739 124.929 121.223 -0.055 0.000 2.397 1023 L HA 0.728 5.070 4.340 0.003 0.000 0.271 1023 L C 0.726 177.572 176.870 -0.040 0.000 1.148 1023 L CA -0.110 54.693 54.840 -0.062 0.000 0.825 1023 L CB 1.005 43.027 42.059 -0.060 0.000 1.117 1023 L HN 0.683 nan 8.230 nan 0.000 0.456 1024 G N 1.736 110.512 108.800 -0.040 0.000 2.347 1024 G HA2 -0.023 3.939 3.960 0.003 0.000 0.321 1024 G HA3 -0.023 3.939 3.960 0.003 0.000 0.321 1024 G C -1.640 173.245 174.900 -0.024 0.000 1.412 1024 G CA -0.979 44.105 45.100 -0.026 0.000 0.990 1024 G HN 0.687 nan 8.290 nan 0.000 0.637 1025 D N 0.114 120.504 120.400 -0.016 0.000 2.488 1025 D HA 0.458 5.100 4.640 0.003 0.000 0.238 1025 D C 1.619 177.910 176.300 -0.016 0.000 1.138 1025 D CA 1.077 55.068 54.000 -0.015 0.000 0.873 1025 D CB 1.191 41.985 40.800 -0.010 0.000 1.183 1025 D HN 0.953 nan 8.370 nan 0.000 0.458 1026 A N 4.462 127.270 122.820 -0.020 0.000 1.908 1026 A HA -0.229 4.093 4.320 0.003 0.000 0.218 1026 A C 2.014 179.595 177.584 -0.005 0.000 1.181 1026 A CA 1.708 53.736 52.037 -0.016 0.000 0.627 1026 A CB -0.529 18.456 19.000 -0.024 0.000 0.818 1026 A HN 0.742 nan 8.150 nan 0.000 0.445 1027 K N -0.212 120.186 120.400 -0.002 0.000 2.025 1027 K HA -0.129 4.193 4.320 0.003 0.000 0.207 1027 K C 2.037 178.643 176.600 0.011 0.000 1.049 1027 K CA 1.510 57.804 56.287 0.013 0.000 0.933 1027 K CB -0.192 32.319 32.500 0.019 0.000 0.714 1027 K HN 0.432 nan 8.250 nan 0.000 0.438 1028 K N -0.197 120.205 120.400 0.004 0.000 2.063 1028 K HA -0.127 4.195 4.320 0.003 0.000 0.208 1028 K C 2.104 178.706 176.600 0.002 0.000 1.048 1028 K CA 2.017 58.306 56.287 0.003 0.000 0.928 1028 K CB -0.162 32.338 32.500 -0.001 0.000 0.713 1028 K HN 0.203 nan 8.250 nan 0.000 0.442 1029 T N 0.603 115.156 114.554 -0.001 0.000 2.770 1029 T HA -0.123 4.229 4.350 0.003 0.000 0.263 1029 T C 2.111 176.812 174.700 0.003 0.000 1.039 1029 T CA 1.103 63.202 62.100 -0.002 0.000 1.142 1029 T CB -0.289 68.573 68.868 -0.009 0.000 0.868 1029 T HN 0.302 nan 8.240 nan 0.000 0.435 1030 C N 1.575 120.880 119.300 0.008 0.000 2.435 1030 C HA -0.040 4.422 4.460 0.003 0.000 0.279 1030 C C 2.579 177.581 174.990 0.020 0.000 1.321 1030 C CA 0.145 59.172 59.018 0.015 0.000 1.752 1030 C CB -0.969 26.785 27.740 0.024 0.000 1.959 1030 C HN 0.529 nan 8.230 nan 0.000 0.500 1031 D N 1.011 121.423 120.400 0.020 0.000 2.117 1031 D HA -0.075 4.567 4.640 0.003 0.000 0.197 1031 D C 2.312 178.620 176.300 0.014 0.000 0.987 1031 D CA 1.728 55.741 54.000 0.021 0.000 0.829 1031 D CB -0.398 40.413 40.800 0.018 0.000 0.961 1031 D HN 0.475 nan 8.370 nan 0.000 0.460 1032 A N 0.449 123.275 122.820 0.009 0.000 1.898 1032 A HA -0.092 4.230 4.320 0.003 0.000 0.216 1032 A C 2.414 180.001 177.584 0.005 0.000 1.181 1032 A CA 0.802 52.843 52.037 0.005 0.000 0.620 1032 A CB -0.720 18.282 19.000 0.002 0.000 0.819 1032 A HN 0.206 nan 8.150 nan 0.000 0.442 1033 L N -0.632 120.594 121.223 0.005 0.000 2.046 1033 L HA -0.235 4.107 4.340 0.003 0.000 0.208 1033 L C 2.962 179.835 176.870 0.006 0.000 1.077 1033 L CA 1.781 56.622 54.840 0.003 0.000 0.747 1033 L CB -0.512 41.547 42.059 0.001 0.000 0.896 1033 L HN 0.601 nan 8.230 nan 0.000 0.432 1034 Q N 0.425 120.232 119.800 0.011 0.000 2.084 1034 Q HA -0.240 4.102 4.340 0.003 0.000 0.202 1034 Q C 2.201 178.208 176.000 0.012 0.000 0.978 1034 Q CA 1.964 57.776 55.803 0.015 0.000 0.844 1034 Q CB -0.035 28.718 28.738 0.024 0.000 0.898 1034 Q HN 0.500 nan 8.270 nan 0.000 0.426 1035 A N 1.500 124.327 122.820 0.011 0.000 1.883 1035 A HA -0.196 4.126 4.320 0.003 0.000 0.217 1035 A C 2.109 179.696 177.584 0.005 0.000 1.186 1035 A CA 1.740 53.782 52.037 0.008 0.000 0.624 1035 A CB -0.411 18.593 19.000 0.007 0.000 0.822 1035 A HN 0.363 nan 8.150 nan 0.000 0.444 1036 K N -0.518 119.884 120.400 0.004 0.000 2.057 1036 K HA -0.047 4.275 4.320 0.003 0.000 0.206 1036 K C 1.949 178.550 176.600 0.002 0.000 1.050 1036 K CA 1.292 57.580 56.287 0.002 0.000 0.935 1036 K CB -0.448 32.052 32.500 0.001 0.000 0.715 1036 K HN 0.303 nan 8.250 nan 0.000 0.439 1037 V N 1.625 121.540 119.914 0.002 0.000 2.287 1037 V HA -0.291 3.831 4.120 0.003 0.000 0.248 1037 V C 2.470 178.565 176.094 0.003 0.000 1.053 1037 V CA 1.954 64.255 62.300 0.001 0.000 1.027 1037 V CB -0.487 31.337 31.823 0.001 0.000 0.646 1037 V HN 0.291 nan 8.190 nan 0.000 0.447 1038 R N 1.570 122.073 120.500 0.005 0.000 2.122 1038 R HA -0.208 4.134 4.340 0.003 0.000 0.236 1038 R C 1.539 177.842 176.300 0.004 0.000 1.129 1038 R CA 1.889 57.992 56.100 0.006 0.000 0.925 1038 R CB -0.729 29.576 30.300 0.008 0.000 0.850 1038 R HN 0.626 nan 8.270 nan 0.000 0.431 1039 E N 0.805 121.007 120.200 0.003 0.000 3.400 1039 E HA 0.061 4.413 4.350 0.003 0.000 0.290 1039 E C -0.625 175.975 176.600 0.001 0.000 1.464 1039 E CA 0.014 56.416 56.400 0.002 0.000 1.555 1039 E CB -0.112 29.589 29.700 0.002 0.000 1.262 1039 E HN 0.225 nan 8.360 nan 0.000 0.452 1040 S N 0.000 115.701 115.700 0.001 0.000 2.498 1040 S HA 0.000 4.472 4.470 0.003 0.000 0.327 1040 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1040 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 1040 S HN 0.000 nan 8.310 nan 0.000 0.517