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_A 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 0.000 177.294 177.300 -0.010 0.000 1.155 859 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 859 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 860 M N 0.631 120.224 119.600 -0.012 0.000 2.622 860 M HA 0.654 5.135 4.480 0.002 0.000 0.276 860 M C -2.051 174.239 176.300 -0.016 0.000 1.265 860 M CA 0.003 55.294 55.300 -0.014 0.000 0.850 860 M CB 2.925 35.516 32.600 -0.015 0.000 1.720 860 M HN 0.503 nan 8.290 nan 0.000 0.465 861 E N 2.112 122.301 120.200 -0.019 0.000 2.401 861 E HA 0.602 4.953 4.350 0.002 0.000 0.283 861 E C -1.851 174.731 176.600 -0.029 0.000 1.053 861 E CA -0.946 55.441 56.400 -0.022 0.000 0.842 861 E CB 1.717 31.407 29.700 -0.017 0.000 1.222 861 E HN 0.744 nan 8.360 nan 0.000 0.429 862 I N 1.676 122.224 120.570 -0.037 0.000 2.722 862 I HA 0.610 4.781 4.170 0.002 0.000 0.295 862 I C -1.505 174.575 176.117 -0.061 0.000 1.161 862 I CA -0.432 60.837 61.300 -0.051 0.000 1.032 862 I CB 2.104 40.067 38.000 -0.061 0.000 1.244 862 I HN 0.875 nan 8.210 nan 0.000 0.421 863 S N 4.342 119.998 115.700 -0.074 0.000 2.632 863 S HA 0.964 5.434 4.470 0.002 0.000 0.289 863 S C -0.616 173.901 174.600 -0.138 0.000 1.115 863 S CA -0.600 57.552 58.200 -0.079 0.000 0.889 863 S CB 1.938 65.113 63.200 -0.041 0.000 1.116 863 S HN 0.972 nan 8.310 nan 0.000 0.486 864 G N 0.065 108.774 108.800 -0.152 0.000 2.620 864 G HA2 0.617 4.578 3.960 0.002 0.000 0.301 864 G HA3 0.617 4.578 3.960 0.002 0.000 0.301 864 G C -1.367 173.550 174.900 0.027 0.000 1.347 864 G CA -0.661 44.279 45.100 -0.268 0.000 0.971 864 G HN 0.741 nan 8.290 nan 0.000 0.488 865 T N 1.907 116.551 114.554 0.151 0.000 2.807 865 T HA 0.604 4.954 4.350 0.002 0.000 0.279 865 T C -0.422 174.500 174.700 0.371 0.000 0.993 865 T CA -0.581 61.643 62.100 0.207 0.000 0.970 865 T CB 1.040 69.955 68.868 0.079 0.000 0.950 865 T HN 0.768 nan 8.240 nan 0.000 0.441 866 H N 0.437 119.641 119.070 0.223 0.000 2.855 866 H HA 0.777 5.334 4.556 0.001 0.000 0.363 866 H C -0.939 174.422 175.328 0.054 0.000 1.185 866 H CA -0.914 55.208 56.048 0.124 0.000 1.174 866 H CB 1.505 31.288 29.762 0.035 0.000 1.857 866 H HN 0.621 nan 8.280 nan 0.000 0.565 867 T N -1.335 113.222 114.554 0.006 0.000 2.887 867 T HA 0.431 4.782 4.350 0.002 0.000 0.288 867 T C -0.393 174.339 174.700 0.053 0.000 1.021 867 T CA -1.045 61.015 62.100 -0.067 0.000 1.000 867 T CB 2.611 71.470 68.868 -0.014 0.000 1.034 867 T HN 0.740 nan 8.240 nan 0.000 0.467 868 E N 2.175 122.380 120.200 0.009 0.000 2.210 868 E HA 0.603 4.954 4.350 0.002 0.000 0.266 868 E C -0.647 175.960 176.600 0.012 0.000 0.883 868 E CA -1.109 55.320 56.400 0.047 0.000 0.761 868 E CB 1.246 30.989 29.700 0.073 0.000 1.156 868 E HN 0.805 nan 8.360 nan 0.000 0.412 869 I N 0.822 121.398 120.570 0.011 0.000 2.982 869 I HA 0.588 4.759 4.170 0.002 0.000 0.312 869 I C -0.407 175.711 176.117 0.002 0.000 1.041 869 I CA -1.225 60.078 61.300 0.004 0.000 1.053 869 I CB 1.594 39.597 38.000 0.005 0.000 1.248 869 I HN 0.454 nan 8.210 nan 0.000 0.471 870 N N 2.131 120.831 118.700 0.001 0.000 2.502 870 N HA 0.255 4.996 4.740 0.002 0.000 0.280 870 N C 0.311 175.821 175.510 -0.000 0.000 1.223 870 N CA -0.894 52.156 53.050 0.000 0.000 0.966 870 N CB 0.740 39.227 38.487 -0.000 0.000 1.203 870 N HN 0.739 nan 8.380 nan 0.000 0.565 871 L N 0.028 121.251 121.223 -0.001 0.000 2.081 871 L HA -0.146 4.195 4.340 0.002 0.000 0.212 871 L C 1.097 177.967 176.870 -0.000 0.000 1.080 871 L CA 1.846 56.685 54.840 -0.001 0.000 0.754 871 L CB -0.935 41.124 42.059 -0.000 0.000 0.893 871 L HN 0.588 nan 8.230 nan 0.000 0.433 872 D N -1.239 119.161 120.400 -0.000 0.000 2.117 872 D HA -0.175 4.466 4.640 0.002 0.000 0.198 872 D C 2.025 178.325 176.300 0.000 0.000 0.982 872 D CA 0.812 54.812 54.000 0.000 0.000 0.828 872 D CB -0.190 40.610 40.800 0.000 0.000 0.967 872 D HN 0.260 nan 8.370 nan 0.000 0.464 873 N N 0.426 119.126 118.700 0.000 0.000 2.188 873 N HA -0.085 4.655 4.740 0.002 0.000 0.184 873 N C 1.576 177.087 175.510 0.001 0.000 1.018 873 N CA 1.314 54.364 53.050 0.001 0.000 0.858 873 N CB -0.163 38.325 38.487 0.002 0.000 0.989 873 N HN 0.096 nan 8.380 nan 0.000 0.426 874 A N 0.443 123.263 122.820 0.000 0.000 1.902 874 A HA -0.074 4.247 4.320 0.002 0.000 0.217 874 A C 2.299 179.882 177.584 -0.002 0.000 1.181 874 A CA 0.977 53.014 52.037 -0.001 0.000 0.623 874 A CB -0.619 18.380 19.000 -0.002 0.000 0.818 874 A HN 0.266 nan 8.150 nan 0.000 0.443 875 I N 0.368 120.937 120.570 -0.002 0.000 2.286 875 I HA -0.215 3.956 4.170 0.002 0.000 0.248 875 I C 1.831 177.947 176.117 -0.002 0.000 1.115 875 I CA 1.586 62.885 61.300 -0.002 0.000 1.392 875 I CB -0.351 37.648 38.000 -0.001 0.000 1.065 875 I HN 0.239 nan 8.210 nan 0.000 0.418 876 D N 0.008 120.407 120.400 -0.001 0.000 2.104 876 D HA -0.191 4.450 4.640 0.002 0.000 0.194 876 D C 2.353 178.652 176.300 -0.001 0.000 0.994 876 D CA 1.480 55.480 54.000 -0.000 0.000 0.830 876 D CB -0.234 40.567 40.800 0.001 0.000 0.959 876 D HN 0.266 nan 8.370 nan 0.000 0.452 877 M N -0.173 119.427 119.600 -0.000 0.000 2.108 877 M HA -0.122 4.359 4.480 0.002 0.000 0.261 877 M C 2.293 178.591 176.300 -0.003 0.000 1.066 877 M CA 1.086 56.386 55.300 0.000 0.000 1.107 877 M CB -0.227 32.375 32.600 0.003 0.000 1.356 877 M HN 0.020 nan 8.290 nan 0.000 0.406 878 I N -0.543 120.023 120.570 -0.006 0.000 2.179 878 I HA -0.260 3.911 4.170 0.002 0.000 0.242 878 I C 2.673 178.783 176.117 -0.011 0.000 1.088 878 I CA 1.048 62.341 61.300 -0.012 0.000 1.357 878 I CB -0.402 37.590 38.000 -0.014 0.000 1.051 878 I HN 0.241 nan 8.210 nan 0.000 0.409 879 R N 0.555 121.050 120.500 -0.007 0.000 2.148 879 R HA -0.130 4.211 4.340 0.002 0.000 0.227 879 R C 1.826 178.123 176.300 -0.005 0.000 1.103 879 R CA 0.971 57.067 56.100 -0.006 0.000 0.983 879 R CB -0.401 29.897 30.300 -0.004 0.000 0.874 879 R HN 0.295 nan 8.270 nan 0.000 0.451 880 E N -0.010 120.188 120.200 -0.004 0.000 2.478 880 E HA 0.139 4.490 4.350 0.002 0.000 0.194 880 E C -0.501 176.097 176.600 -0.003 0.000 1.045 880 E CA 0.026 56.425 56.400 -0.002 0.000 0.868 880 E CB 0.307 30.007 29.700 0.000 0.000 0.885 880 E HN 0.224 nan 8.360 nan 0.000 0.505 881 A N 0.305 123.121 122.820 -0.006 0.000 2.306 881 A HA 0.383 4.704 4.320 0.002 0.000 0.314 881 A C 0.451 178.027 177.584 -0.013 0.000 1.164 881 A CA -0.574 51.458 52.037 -0.009 0.000 0.822 881 A CB 0.582 19.576 19.000 -0.011 0.000 1.130 881 A HN 0.143 nan 8.150 nan 0.000 0.496 882 N N 0.170 118.862 118.700 -0.014 0.000 2.414 882 N HA 0.038 4.779 4.740 0.002 0.000 0.177 882 N C 0.072 175.568 175.510 -0.024 0.000 1.062 882 N CA 1.028 54.068 53.050 -0.016 0.000 0.890 882 N CB 0.384 38.864 38.487 -0.012 0.000 1.070 882 N HN 0.722 nan 8.380 nan 0.000 0.454 883 S N 0.309 115.992 115.700 -0.027 0.000 2.521 883 S HA 0.736 5.206 4.470 0.002 0.000 0.295 883 S C -0.471 174.102 174.600 -0.045 0.000 1.098 883 S CA -0.745 57.431 58.200 -0.041 0.000 0.999 883 S CB 1.920 65.095 63.200 -0.041 0.000 1.034 883 S HN 0.024 nan 8.310 nan 0.000 0.483 884 I N 2.476 123.006 120.570 -0.067 0.000 2.619 884 I HA 0.490 4.661 4.170 0.002 0.000 0.292 884 I C -1.102 174.949 176.117 -0.111 0.000 1.100 884 I CA -0.863 60.392 61.300 -0.074 0.000 1.043 884 I CB 2.103 40.052 38.000 -0.086 0.000 1.239 884 I HN 0.613 nan 8.210 nan 0.000 0.420 885 I N 6.204 126.729 120.570 -0.076 0.000 2.465 885 I HA 0.472 4.643 4.170 0.002 0.000 0.291 885 I C -0.689 175.384 176.117 -0.074 0.000 1.014 885 I CA -0.587 60.657 61.300 -0.093 0.000 1.093 885 I CB 2.231 40.203 38.000 -0.046 0.000 1.267 885 I HN 0.330 nan 8.210 nan 0.000 0.431 886 I N 5.091 125.541 120.570 -0.200 0.000 2.339 886 I HA 0.271 4.442 4.170 0.002 0.000 0.290 886 I C -0.035 176.106 176.117 0.039 0.000 0.994 886 I CA -0.385 60.813 61.300 -0.170 0.000 1.191 886 I CB 1.817 39.503 38.000 -0.523 0.000 1.343 886 I HN 0.541 nan 8.210 nan 0.000 0.458 887 T N 4.193 118.814 114.554 0.113 0.000 2.963 887 T HA 0.485 4.836 4.350 0.002 0.000 0.343 887 T C -2.574 172.215 174.700 0.148 0.000 1.146 887 T CA -2.041 60.160 62.100 0.168 0.000 1.016 887 T CB 1.037 70.003 68.868 0.164 0.000 1.046 887 T HN 0.265 nan 8.240 nan 0.000 0.496 888 P HA 0.627 nan 4.420 nan 0.000 0.284 888 P C 0.044 177.400 177.300 0.093 0.000 1.258 888 P CA -0.120 63.056 63.100 0.127 0.000 0.824 888 P CB 1.997 33.781 31.700 0.139 0.000 1.038 889 G N 0.182 109.025 108.800 0.073 0.000 3.135 889 G HA2 0.169 4.130 3.960 0.002 0.000 0.278 889 G HA3 0.169 4.130 3.960 0.002 0.000 0.278 889 G C -0.041 174.911 174.900 0.086 0.000 1.302 889 G CA -0.582 44.568 45.100 0.084 0.000 0.880 889 G HN 0.430 nan 8.290 nan 0.000 0.574 890 Y N 0.673 120.976 120.300 0.005 0.000 2.181 890 Y HA -0.176 4.375 4.550 0.001 0.000 0.284 890 Y C 2.518 178.426 175.900 0.012 0.000 1.179 890 Y CA 2.830 60.933 58.100 0.005 0.000 1.179 890 Y CB -0.254 38.213 38.460 0.012 0.000 0.973 890 Y HN 0.459 nan 8.280 nan 0.000 0.519 891 G N 0.604 109.356 108.800 -0.080 0.000 2.440 891 G HA2 -0.329 3.632 3.960 0.002 0.000 0.218 891 G HA3 -0.329 3.632 3.960 0.002 0.000 0.218 891 G C 1.667 176.455 174.900 -0.187 0.000 1.154 891 G CA 1.083 46.084 45.100 -0.166 0.000 0.767 891 G HN 0.553 nan 8.290 nan 0.000 0.552 892 L N 0.176 121.333 121.223 -0.110 0.000 2.046 892 L HA -0.106 4.235 4.340 0.002 0.000 0.208 892 L C 2.882 179.664 176.870 -0.146 0.000 1.077 892 L CA 1.654 56.438 54.840 -0.093 0.000 0.747 892 L CB -0.365 41.666 42.059 -0.046 0.000 0.896 892 L HN 0.285 nan 8.230 nan 0.000 0.432 893 C N 0.015 119.201 119.300 -0.190 0.000 2.413 893 C HA -0.141 4.320 4.460 0.002 0.000 0.276 893 C C 3.091 177.940 174.990 -0.234 0.000 1.236 893 C CA 0.687 59.591 59.018 -0.191 0.000 1.735 893 C CB -1.607 26.038 27.740 -0.158 0.000 2.031 893 C HN 0.737 nan 8.230 nan 0.000 0.474 894 A N 0.587 123.149 122.820 -0.430 0.000 1.908 894 A HA 0.060 4.381 4.320 0.002 0.000 0.218 894 A C 2.256 179.740 177.584 -0.167 0.000 1.181 894 A CA 2.122 53.948 52.037 -0.352 0.000 0.627 894 A CB -0.853 17.819 19.000 -0.547 0.000 0.818 894 A HN 0.642 nan 8.150 nan 0.000 0.445 895 A N -1.340 121.393 122.820 -0.146 0.000 2.238 895 A HA 0.221 4.541 4.320 0.002 0.000 0.208 895 A C 0.727 178.293 177.584 -0.030 0.000 1.177 895 A CA 0.710 52.706 52.037 -0.068 0.000 0.804 895 A CB -0.236 18.730 19.000 -0.056 0.000 0.823 895 A HN 0.396 nan 8.150 nan 0.000 0.482 896 K N -1.798 118.577 120.400 -0.042 0.000 3.257 896 K HA -0.232 4.089 4.320 0.002 0.000 0.270 896 K C 0.529 177.148 176.600 0.031 0.000 0.984 896 K CA 0.831 57.125 56.287 0.012 0.000 0.739 896 K CB -2.554 30.001 32.500 0.092 0.000 1.351 896 K HN 0.820 nan 8.250 nan 0.000 0.463 897 A N 0.241 123.040 122.820 -0.036 0.000 2.307 897 A HA 0.054 4.375 4.320 0.002 0.000 0.218 897 A C 1.891 179.426 177.584 -0.082 0.000 1.228 897 A CA 0.211 52.238 52.037 -0.018 0.000 0.857 897 A CB 0.127 19.119 19.000 -0.013 0.000 0.897 897 A HN 0.420 nan 8.150 nan 0.000 0.495 898 Q N -0.479 119.170 119.800 -0.252 0.000 2.077 898 Q HA -0.230 4.111 4.340 0.002 0.000 0.206 898 Q C 1.333 177.112 176.000 -0.369 0.000 0.989 898 Q CA 2.317 57.880 55.803 -0.399 0.000 0.853 898 Q CB -0.814 27.517 28.738 -0.680 0.000 0.907 898 Q HN 0.788 nan 8.270 nan 0.000 0.418 899 Y N 0.853 121.141 120.300 -0.019 0.000 2.049 899 Y HA -0.168 4.383 4.550 0.002 0.000 0.277 899 Y C -0.394 175.512 175.900 0.009 0.000 1.143 899 Y CA 1.307 59.402 58.100 -0.009 0.000 1.115 899 Y CB -2.205 36.248 38.460 -0.011 0.000 0.975 899 Y HN 0.194 nan 8.280 nan 0.000 0.487 900 P HA -0.180 nan 4.420 nan 0.000 0.216 900 P C 1.758 179.102 177.300 0.073 0.000 1.150 900 P CA 1.585 64.743 63.100 0.096 0.000 0.837 900 P CB -0.032 31.714 31.700 0.076 0.000 0.786 901 I N 0.282 120.892 120.570 0.066 0.000 2.439 901 I HA -0.097 4.073 4.170 0.002 0.000 0.251 901 I C 2.329 178.527 176.117 0.135 0.000 1.139 901 I CA 0.916 62.274 61.300 0.096 0.000 1.438 901 I CB -1.059 37.022 38.000 0.135 0.000 1.085 901 I HN -0.143 nan 8.210 nan 0.000 0.427 902 A N 0.027 122.905 122.820 0.097 0.000 1.877 902 A HA -0.205 4.116 4.320 0.002 0.000 0.216 902 A C 1.995 179.630 177.584 0.086 0.000 1.186 902 A CA 2.049 54.142 52.037 0.093 0.000 0.620 902 A CB -0.901 18.108 19.000 0.015 0.000 0.822 902 A HN 0.446 nan 8.150 nan 0.000 0.443 903 D N -0.315 120.131 120.400 0.077 0.000 2.092 903 D HA -0.153 4.488 4.640 0.002 0.000 0.193 903 D C 1.865 178.194 176.300 0.049 0.000 0.994 903 D CA 1.442 55.479 54.000 0.062 0.000 0.828 903 D CB -0.602 40.235 40.800 0.062 0.000 0.963 903 D HN 0.334 nan 8.370 nan 0.000 0.450 904 L N 0.699 121.951 121.223 0.048 0.000 2.012 904 L HA -0.168 4.173 4.340 0.002 0.000 0.210 904 L C 2.216 179.098 176.870 0.020 0.000 1.073 904 L CA 1.397 56.254 54.840 0.029 0.000 0.748 904 L CB -0.453 41.620 42.059 0.022 0.000 0.891 904 L HN -0.097 nan 8.230 nan 0.000 0.431 905 V N -0.137 119.798 119.914 0.035 0.000 2.490 905 V HA -0.312 3.809 4.120 0.002 0.000 0.250 905 V C 2.650 178.761 176.094 0.027 0.000 1.061 905 V CA 2.086 64.397 62.300 0.018 0.000 1.064 905 V CB -0.777 31.090 31.823 0.074 0.000 0.670 905 V HN 0.549 nan 8.190 nan 0.000 0.461 906 K N -0.292 120.134 120.400 0.042 0.000 2.057 906 K HA -0.151 4.170 4.320 0.002 0.000 0.206 906 K C 2.211 178.824 176.600 0.021 0.000 1.050 906 K CA 1.615 57.923 56.287 0.035 0.000 0.935 906 K CB -0.148 32.376 32.500 0.039 0.000 0.715 906 K HN 0.370 nan 8.250 nan 0.000 0.439 907 M N 0.737 120.348 119.600 0.018 0.000 2.086 907 M HA -0.158 4.323 4.480 0.002 0.000 0.261 907 M C 2.169 178.471 176.300 0.004 0.000 1.067 907 M CA 1.481 56.787 55.300 0.011 0.000 1.116 907 M CB -0.288 32.318 32.600 0.011 0.000 1.348 907 M HN 0.154 nan 8.290 nan 0.000 0.407 908 L N -0.696 120.526 121.223 -0.003 0.000 2.083 908 L HA -0.177 4.164 4.340 0.002 0.000 0.209 908 L C 2.478 179.341 176.870 -0.012 0.000 1.083 908 L CA 1.179 56.011 54.840 -0.012 0.000 0.752 908 L CB -1.070 40.974 42.059 -0.026 0.000 0.899 908 L HN 0.337 nan 8.230 nan 0.000 0.433 909 T N -0.765 113.784 114.554 -0.007 0.000 2.737 909 T HA -0.169 4.182 4.350 0.002 0.000 0.265 909 T C 1.715 176.415 174.700 0.000 0.000 1.038 909 T CA 1.198 63.295 62.100 -0.005 0.000 1.144 909 T CB -0.137 68.734 68.868 0.005 0.000 0.866 909 T HN 0.370 nan 8.240 nan 0.000 0.434 910 E N 0.815 121.018 120.200 0.005 0.000 2.265 910 E HA -0.100 4.251 4.350 0.002 0.000 0.196 910 E C 1.922 178.523 176.600 0.002 0.000 0.996 910 E CA 0.607 57.011 56.400 0.006 0.000 0.832 910 E CB 0.035 29.740 29.700 0.009 0.000 0.756 910 E HN 0.332 nan 8.360 nan 0.000 0.491 911 Q N -0.673 119.127 119.800 -0.000 0.000 2.415 911 Q HA 0.058 4.399 4.340 0.002 0.000 0.206 911 Q C 1.084 177.082 176.000 -0.004 0.000 0.946 911 Q CA 0.699 56.501 55.803 -0.002 0.000 0.951 911 Q CB 0.980 29.716 28.738 -0.003 0.000 1.026 911 Q HN 0.428 nan 8.270 nan 0.000 0.510 912 G N 0.901 109.699 108.800 -0.004 0.000 2.176 912 G HA2 -0.274 3.687 3.960 0.002 0.000 0.253 912 G HA3 -0.274 3.687 3.960 0.002 0.000 0.253 912 G C 0.077 174.971 174.900 -0.010 0.000 0.979 912 G CA 0.026 45.122 45.100 -0.006 0.000 0.641 912 G HN 0.293 nan 8.290 nan 0.000 0.530 913 K N 0.342 120.734 120.400 -0.014 0.000 2.154 913 K HA 0.421 4.742 4.320 0.002 0.000 0.264 913 K C 0.318 176.902 176.600 -0.027 0.000 1.008 913 K CA -0.522 55.752 56.287 -0.022 0.000 0.937 913 K CB 1.101 33.585 32.500 -0.027 0.000 1.002 913 K HN 0.112 nan 8.250 nan 0.000 0.469 914 K N 2.672 123.051 120.400 -0.034 0.000 2.267 914 K HA 0.194 4.515 4.320 0.002 0.000 0.282 914 K C -1.305 175.257 176.600 -0.063 0.000 1.078 914 K CA -0.358 55.904 56.287 -0.041 0.000 0.903 914 K CB 0.576 33.051 32.500 -0.041 0.000 1.111 914 K HN 0.275 nan 8.250 nan 0.000 0.475 915 V N 5.710 125.581 119.914 -0.072 0.000 2.525 915 V HA 0.483 4.604 4.120 0.002 0.000 0.299 915 V C -0.473 175.540 176.094 -0.135 0.000 1.034 915 V CA -0.896 61.331 62.300 -0.121 0.000 0.863 915 V CB 1.544 33.293 31.823 -0.124 0.000 0.999 915 V HN 0.809 nan 8.190 nan 0.000 0.423 916 R N 2.996 123.385 120.500 -0.186 0.000 2.837 916 R HA 0.711 5.052 4.340 0.002 0.000 0.271 916 R C -1.666 174.494 176.300 -0.234 0.000 0.993 916 R CA -0.712 55.308 56.100 -0.133 0.000 0.931 916 R CB 2.533 32.784 30.300 -0.082 0.000 1.206 916 R HN 0.506 nan 8.270 nan 0.000 0.474 917 F N -0.201 119.718 119.950 -0.051 0.000 2.422 917 F HA 0.516 5.044 4.527 0.002 0.000 0.333 917 F C 0.923 176.700 175.800 -0.040 0.000 1.095 917 F CA -0.401 57.577 58.000 -0.036 0.000 1.038 917 F CB 2.133 41.106 39.000 -0.044 0.000 1.156 917 F HN 0.546 nan 8.300 nan 0.000 0.483 918 G N 4.585 113.486 108.800 0.168 0.000 2.502 918 G HA2 0.602 4.563 3.960 0.002 0.000 0.311 918 G HA3 0.602 4.563 3.960 0.002 0.000 0.311 918 G C -1.143 173.849 174.900 0.154 0.000 1.270 918 G CA -0.453 44.711 45.100 0.106 0.000 0.948 918 G HN 0.364 nan 8.290 nan 0.000 0.487 919 I N 2.960 123.595 120.570 0.109 0.000 2.339 919 I HA 0.250 4.421 4.170 0.002 0.000 0.290 919 I C 0.165 176.349 176.117 0.112 0.000 0.994 919 I CA -1.085 60.280 61.300 0.109 0.000 1.191 919 I CB 1.303 39.338 38.000 0.058 0.000 1.343 919 I HN 0.466 nan 8.210 nan 0.000 0.458 920 H N 8.941 128.046 119.070 0.059 0.000 2.683 920 H HA 0.181 4.738 4.556 0.001 0.000 0.339 920 H C -1.551 173.796 175.328 0.031 0.000 1.081 920 H CA -1.225 54.853 56.048 0.050 0.000 1.432 920 H CB 1.895 31.689 29.762 0.054 0.000 1.462 920 H HN 0.326 nan 8.280 nan 0.000 0.557 921 P HA -0.156 nan 4.420 nan 0.000 0.220 921 P C 0.911 178.301 177.300 0.151 0.000 1.144 921 P CA 0.814 63.927 63.100 0.023 0.000 0.800 921 P CB 0.530 32.187 31.700 -0.071 0.000 0.772 922 V N -0.991 119.163 119.914 0.399 0.000 2.988 922 V HA 0.428 4.549 4.120 0.002 0.000 0.356 922 V C 0.572 176.716 176.094 0.084 0.000 1.380 922 V CA -0.484 61.931 62.300 0.192 0.000 1.184 922 V CB -0.272 31.637 31.823 0.144 0.000 1.204 922 V HN 0.054 nan 8.190 nan 0.000 0.530 923 A N 0.106 123.002 122.820 0.126 0.000 2.445 923 A HA 0.660 4.981 4.320 0.002 0.000 0.242 923 A C 1.202 178.813 177.584 0.045 0.000 1.075 923 A CA 0.986 53.059 52.037 0.059 0.000 0.777 923 A CB -0.157 18.905 19.000 0.102 0.000 1.013 923 A HN 1.615 nan 8.150 nan 0.000 0.493 924 G N 1.193 110.033 108.800 0.067 0.000 2.525 924 G HA2 -0.193 3.768 3.960 0.002 0.000 0.248 924 G HA3 -0.193 3.768 3.960 0.002 0.000 0.248 924 G C 0.493 175.420 174.900 0.045 0.000 1.238 924 G CA 0.301 45.471 45.100 0.117 0.000 0.926 924 G HN 0.872 nan 8.290 nan 0.000 0.574 925 R N -0.824 119.706 120.500 0.050 0.000 2.446 925 R HA 0.389 4.730 4.340 0.002 0.000 0.254 925 R C 0.590 176.864 176.300 -0.044 0.000 0.918 925 R CA 0.406 56.480 56.100 -0.043 0.000 1.069 925 R CB 0.454 30.755 30.300 0.002 0.000 1.194 925 R HN 0.499 nan 8.270 nan 0.000 0.534 926 M N 0.563 120.157 119.600 -0.011 0.000 2.550 926 M HA 0.442 4.923 4.480 0.002 0.000 0.292 926 M C -2.625 173.674 176.300 -0.002 0.000 1.221 926 M CA -2.939 52.355 55.300 -0.010 0.000 0.873 926 M CB 2.184 34.785 32.600 0.001 0.000 1.727 926 M HN -0.323 nan 8.290 nan 0.000 0.459 927 P HA 0.281 nan 4.420 nan 0.000 0.267 927 P C 0.741 178.046 177.300 0.009 0.000 1.205 927 P CA 0.844 63.949 63.100 0.009 0.000 0.765 927 P CB 0.431 32.136 31.700 0.008 0.000 0.828 928 G N 2.489 111.296 108.800 0.012 0.000 2.155 928 G HA2 -0.367 3.594 3.960 0.002 0.000 0.257 928 G HA3 -0.367 3.594 3.960 0.002 0.000 0.257 928 G C 1.076 175.971 174.900 -0.008 0.000 0.983 928 G CA 0.584 45.686 45.100 0.004 0.000 0.676 928 G HN 0.604 nan 8.290 nan 0.000 0.528 929 Q N -0.779 119.018 119.800 -0.004 0.000 2.124 929 Q HA -0.011 4.330 4.340 0.002 0.000 0.202 929 Q C 2.465 178.441 176.000 -0.040 0.000 0.977 929 Q CA 1.283 57.078 55.803 -0.013 0.000 0.850 929 Q CB -0.168 28.573 28.738 0.004 0.000 0.901 929 Q HN 0.501 nan 8.270 nan 0.000 0.429 930 L N 0.966 122.165 121.223 -0.041 0.000 2.109 930 L HA -0.109 4.231 4.340 0.002 0.000 0.207 930 L C 1.777 178.562 176.870 -0.142 0.000 1.086 930 L CA 1.535 56.325 54.840 -0.083 0.000 0.760 930 L CB -1.405 40.624 42.059 -0.050 0.000 0.910 930 L HN 0.330 nan 8.230 nan 0.000 0.437 931 N N -0.436 118.198 118.700 -0.109 0.000 2.104 931 N HA -0.159 4.582 4.740 0.002 0.000 0.190 931 N C 1.929 177.342 175.510 -0.162 0.000 1.024 931 N CA 1.039 54.002 53.050 -0.145 0.000 0.853 931 N CB -0.414 38.033 38.487 -0.067 0.000 1.008 931 N HN 0.047 nan 8.380 nan 0.000 0.424 932 V N 1.028 120.884 119.914 -0.098 0.000 2.295 932 V HA -0.160 3.961 4.120 0.002 0.000 0.246 932 V C 2.141 178.162 176.094 -0.123 0.000 1.049 932 V CA 1.352 63.605 62.300 -0.078 0.000 1.024 932 V CB -0.578 31.223 31.823 -0.036 0.000 0.648 932 V HN 0.307 nan 8.190 nan 0.000 0.447 933 L N -0.815 120.321 121.223 -0.146 0.000 2.093 933 L HA -0.155 4.186 4.340 0.002 0.000 0.208 933 L C 2.391 179.087 176.870 -0.290 0.000 1.085 933 L CA 1.395 56.120 54.840 -0.192 0.000 0.755 933 L CB -0.541 41.408 42.059 -0.184 0.000 0.904 933 L HN 0.316 nan 8.230 nan 0.000 0.435 934 L N -0.321 120.698 121.223 -0.339 0.000 2.093 934 L HA -0.143 4.198 4.340 0.002 0.000 0.208 934 L C 2.876 179.506 176.870 -0.399 0.000 1.085 934 L CA 0.987 55.556 54.840 -0.452 0.000 0.755 934 L CB -0.659 41.021 42.059 -0.632 0.000 0.904 934 L HN 0.218 nan 8.230 nan 0.000 0.435 935 A N -0.135 122.461 122.820 -0.373 0.000 1.930 935 A HA -0.245 4.076 4.320 0.002 0.000 0.217 935 A C 2.260 179.750 177.584 -0.157 0.000 1.175 935 A CA 1.669 53.493 52.037 -0.356 0.000 0.627 935 A CB -0.478 18.352 19.000 -0.284 0.000 0.815 935 A HN 0.472 nan 8.150 nan 0.000 0.443 936 E N -0.080 120.044 120.200 -0.126 0.000 2.204 936 E HA -0.090 4.261 4.350 0.002 0.000 0.195 936 E C 1.659 178.255 176.600 -0.006 0.000 0.990 936 E CA 0.881 57.259 56.400 -0.036 0.000 0.821 936 E CB -0.176 29.510 29.700 -0.023 0.000 0.750 936 E HN 0.540 nan 8.360 nan 0.000 0.477 937 A N -0.078 122.649 122.820 -0.155 0.000 2.251 937 A HA 0.296 4.617 4.320 0.002 0.000 0.209 937 A C 1.572 179.139 177.584 -0.029 0.000 1.187 937 A CA 0.738 52.700 52.037 -0.124 0.000 0.823 937 A CB -0.163 18.606 19.000 -0.384 0.000 0.846 937 A HN 0.425 nan 8.150 nan 0.000 0.486 938 G N -0.996 107.770 108.800 -0.056 0.000 2.137 938 G HA2 -0.190 3.771 3.960 0.002 0.000 0.237 938 G HA3 -0.190 3.771 3.960 0.002 0.000 0.237 938 G C 0.142 175.008 174.900 -0.056 0.000 1.002 938 G CA 0.115 45.201 45.100 -0.024 0.000 0.702 938 G HN 0.742 nan 8.290 nan 0.000 0.515 939 V N 1.379 121.202 119.914 -0.152 0.000 2.637 939 V HA 0.322 4.443 4.120 0.002 0.000 0.296 939 V C -1.092 174.908 176.094 -0.156 0.000 1.046 939 V CA -1.000 61.217 62.300 -0.139 0.000 1.066 939 V CB 1.079 32.735 31.823 -0.279 0.000 0.968 939 V HN 0.183 nan 8.190 nan 0.000 0.483 940 P HA 0.074 nan 4.420 nan 0.000 0.265 940 P C -0.106 177.202 177.300 0.013 0.000 1.193 940 P CA 0.095 63.223 63.100 0.048 0.000 0.765 940 P CB 0.239 31.984 31.700 0.075 0.000 0.823 941 Y N 1.286 121.582 120.300 -0.006 0.000 2.421 941 Y HA -0.177 4.374 4.550 0.001 0.000 0.292 941 Y C 1.701 177.603 175.900 0.004 0.000 1.136 941 Y CA 1.578 59.671 58.100 -0.012 0.000 1.255 941 Y CB -1.064 37.387 38.460 -0.015 0.000 0.991 941 Y HN 0.449 nan 8.280 nan 0.000 0.552 942 D N 0.138 120.635 120.400 0.161 0.000 2.348 942 D HA -0.108 4.533 4.640 0.002 0.000 0.216 942 D C 1.388 177.731 176.300 0.073 0.000 0.970 942 D CA 1.052 55.110 54.000 0.097 0.000 0.889 942 D CB -0.631 40.213 40.800 0.073 0.000 0.912 942 D HN 0.605 nan 8.370 nan 0.000 0.524 943 I N -2.545 118.074 120.570 0.081 0.000 3.976 943 I HA 0.246 4.417 4.170 0.002 0.000 0.337 943 I C -0.472 175.734 176.117 0.148 0.000 1.359 943 I CA -0.465 60.892 61.300 0.096 0.000 1.098 943 I CB 0.604 38.675 38.000 0.118 0.000 1.027 943 I HN -0.252 nan 8.210 nan 0.000 0.394 944 V N 3.564 123.530 119.914 0.087 0.000 2.294 944 V HA 0.395 4.515 4.120 0.002 0.000 0.272 944 V C -0.147 175.975 176.094 0.047 0.000 1.027 944 V CA -0.336 62.002 62.300 0.063 0.000 0.823 944 V CB 0.966 32.730 31.823 -0.100 0.000 1.030 944 V HN 0.182 nan 8.190 nan 0.000 0.457 945 L N 3.901 125.156 121.223 0.052 0.000 2.352 945 L HA 0.612 4.953 4.340 0.002 0.000 0.269 945 L C 0.506 177.383 176.870 0.011 0.000 1.034 945 L CA -0.297 54.552 54.840 0.015 0.000 0.806 945 L CB 1.109 43.153 42.059 -0.025 0.000 1.244 945 L HN 0.414 nan 8.230 nan 0.000 0.447 946 E N 1.063 121.262 120.200 -0.001 0.000 2.349 946 E HA 0.110 4.461 4.350 0.002 0.000 0.262 946 E C 0.858 177.445 176.600 -0.023 0.000 1.088 946 E CA -0.344 56.053 56.400 -0.005 0.000 0.899 946 E CB 0.969 30.665 29.700 -0.007 0.000 1.044 946 E HN 0.616 nan 8.360 nan 0.000 0.420 947 M N 1.782 121.366 119.600 -0.026 0.000 2.089 947 M HA -0.252 4.229 4.480 0.002 0.000 0.257 947 M C 0.692 176.970 176.300 -0.037 0.000 1.071 947 M CA 1.920 57.202 55.300 -0.029 0.000 1.096 947 M CB 0.034 32.579 32.600 -0.091 0.000 1.330 947 M HN 0.333 nan 8.290 nan 0.000 0.403 948 D N -0.142 120.239 120.400 -0.031 0.000 2.218 948 D HA -0.192 4.449 4.640 0.002 0.000 0.204 948 D C 1.725 178.045 176.300 0.032 0.000 0.976 948 D CA 1.409 55.409 54.000 0.001 0.000 0.853 948 D CB -0.266 40.534 40.800 0.000 0.000 0.939 948 D HN 0.661 nan 8.370 nan 0.000 0.481 949 E N -0.236 119.965 120.200 0.001 0.000 2.385 949 E HA 0.037 4.388 4.350 0.002 0.000 0.194 949 E C 1.849 178.373 176.600 -0.127 0.000 1.013 949 E CA 0.039 56.458 56.400 0.031 0.000 0.866 949 E CB 0.407 30.118 29.700 0.018 0.000 0.832 949 E HN 0.198 nan 8.360 nan 0.000 0.500 950 I N -0.160 120.244 120.570 -0.278 0.000 4.323 950 I HA 0.011 4.182 4.170 0.002 0.000 0.328 950 I C 1.567 177.264 176.117 -0.699 0.000 1.310 950 I CA -0.027 60.946 61.300 -0.545 0.000 1.186 950 I CB 0.220 37.991 38.000 -0.382 0.000 1.130 950 I HN 0.004 nan 8.210 nan 0.000 0.411 951 N N 1.711 120.195 118.700 -0.360 0.000 2.132 951 N HA -0.285 4.456 4.740 0.002 0.000 0.191 951 N C 1.619 177.029 175.510 -0.166 0.000 1.015 951 N CA 2.206 55.173 53.050 -0.139 0.000 0.864 951 N CB -0.311 38.202 38.487 0.045 0.000 1.006 951 N HN 0.646 nan 8.380 nan 0.000 0.430 952 H N -1.797 117.218 119.070 -0.091 0.000 2.546 952 H HA 0.141 4.698 4.556 0.001 0.000 0.277 952 H C 0.695 175.956 175.328 -0.110 0.000 1.004 952 H CA 0.858 56.864 56.048 -0.070 0.000 1.231 952 H CB -0.131 29.598 29.762 -0.055 0.000 1.382 952 H HN 0.090 nan 8.280 nan 0.000 0.580 953 D N 0.030 120.151 120.400 -0.466 0.000 2.348 953 D HA -0.019 4.622 4.640 0.002 0.000 0.211 953 D C 1.257 177.396 176.300 -0.268 0.000 0.998 953 D CA 0.206 54.016 54.000 -0.316 0.000 0.873 953 D CB -0.257 40.285 40.800 -0.431 0.000 0.925 953 D HN 0.402 nan 8.370 nan 0.000 0.524 954 F N 1.140 121.000 119.950 -0.150 0.000 2.095 954 F HA -0.131 4.397 4.527 0.001 0.000 0.298 954 F C -0.406 175.324 175.800 -0.117 0.000 1.104 954 F CA 0.957 58.866 58.000 -0.153 0.000 1.232 954 F CB -1.358 37.505 39.000 -0.229 0.000 0.987 954 F HN 0.074 nan 8.300 nan 0.000 0.475 955 P HA -0.146 nan 4.420 nan 0.000 0.218 955 P C 0.062 177.379 177.300 0.028 0.000 1.148 955 P CA 1.653 64.776 63.100 0.038 0.000 0.822 955 P CB -0.103 31.615 31.700 0.029 0.000 0.784 956 D N -2.546 117.861 120.400 0.012 0.000 2.358 956 D HA 0.049 4.690 4.640 0.002 0.000 0.224 956 D C -0.081 176.214 176.300 -0.008 0.000 1.123 956 D CA 0.347 54.348 54.000 0.001 0.000 0.833 956 D CB -0.380 40.418 40.800 -0.004 0.000 0.946 956 D HN 0.049 nan 8.370 nan 0.000 0.505 957 T N 0.212 114.769 114.554 0.005 0.000 2.829 957 T HA 0.114 4.465 4.350 0.002 0.000 0.282 957 T C 0.553 175.266 174.700 0.021 0.000 0.990 957 T CA -0.682 61.420 62.100 0.003 0.000 1.028 957 T CB 1.979 70.857 68.868 0.017 0.000 0.951 957 T HN -0.137 nan 8.240 nan 0.000 0.460 958 D N 0.978 121.382 120.400 0.007 0.000 2.103 958 D HA 0.073 4.714 4.640 0.002 0.000 0.199 958 D C 0.301 176.612 176.300 0.018 0.000 0.978 958 D CA 0.934 54.940 54.000 0.010 0.000 0.829 958 D CB 0.206 41.006 40.800 0.000 0.000 0.981 958 D HN 0.217 nan 8.370 nan 0.000 0.464 959 L N 0.043 121.275 121.223 0.015 0.000 2.455 959 L HA 0.409 4.750 4.340 0.002 0.000 0.264 959 L C -1.581 175.307 176.870 0.029 0.000 0.968 959 L CA -0.729 54.122 54.840 0.018 0.000 0.827 959 L CB 2.443 44.503 42.059 0.002 0.000 1.317 959 L HN -0.317 nan 8.230 nan 0.000 0.407 960 V N 5.728 125.668 119.914 0.043 0.000 2.448 960 V HA 0.476 4.596 4.120 0.002 0.000 0.295 960 V C -0.321 175.789 176.094 0.027 0.000 1.025 960 V CA -0.519 61.817 62.300 0.060 0.000 0.859 960 V CB 1.712 33.586 31.823 0.085 0.000 0.988 960 V HN 0.594 nan 8.190 nan 0.000 0.431 961 L N 5.515 126.743 121.223 0.008 0.000 2.264 961 L HA 0.481 4.822 4.340 0.002 0.000 0.287 961 L C -0.418 176.465 176.870 0.022 0.000 1.039 961 L CA -0.605 54.236 54.840 0.001 0.000 0.829 961 L CB 1.490 43.530 42.059 -0.030 0.000 1.211 961 L HN 0.358 nan 8.230 nan 0.000 0.427 962 V N 5.639 125.574 119.914 0.035 0.000 2.368 962 V HA 0.287 4.407 4.120 0.002 0.000 0.266 962 V C 0.379 176.502 176.094 0.049 0.000 1.045 962 V CA -0.015 62.317 62.300 0.053 0.000 0.899 962 V CB 1.154 33.018 31.823 0.067 0.000 1.006 962 V HN 0.511 nan 8.190 nan 0.000 0.470 963 I N 4.503 125.107 120.570 0.057 0.000 2.359 963 I HA 0.455 4.626 4.170 0.002 0.000 0.284 963 I C 1.205 177.350 176.117 0.045 0.000 1.018 963 I CA -0.336 60.991 61.300 0.045 0.000 1.173 963 I CB 1.199 39.229 38.000 0.051 0.000 1.326 963 I HN 0.809 nan 8.210 nan 0.000 0.462 964 G N 4.699 113.522 108.800 0.038 0.000 2.283 964 G HA2 -0.168 3.793 3.960 0.002 0.000 0.280 964 G HA3 -0.168 3.793 3.960 0.002 0.000 0.280 964 G C 0.121 175.072 174.900 0.085 0.000 1.029 964 G CA 0.353 45.480 45.100 0.045 0.000 0.840 964 G HN 0.879 nan 8.290 nan 0.000 0.505 965 A N -1.015 121.860 122.820 0.093 0.000 2.355 965 A HA 0.883 5.204 4.320 0.002 0.000 0.324 965 A C 0.473 178.126 177.584 0.115 0.000 1.117 965 A CA 0.240 52.336 52.037 0.098 0.000 0.785 965 A CB 1.596 20.647 19.000 0.085 0.000 1.254 965 A HN 0.414 nan 8.150 nan 0.000 0.453 966 N N -0.354 118.402 118.700 0.092 0.000 3.132 966 N HA -0.031 4.710 4.740 0.002 0.000 0.292 966 N C 0.415 175.932 175.510 0.013 0.000 0.904 966 N CA 0.684 53.791 53.050 0.095 0.000 1.334 966 N CB -0.073 38.501 38.487 0.145 0.000 1.159 966 N HN 0.499 nan 8.380 nan 0.000 1.241 967 D N 0.512 120.912 120.400 0.000 0.000 2.149 967 D HA -0.102 4.539 4.640 0.002 0.000 0.198 967 D C 1.482 177.725 176.300 -0.095 0.000 0.990 967 D CA 2.082 56.058 54.000 -0.040 0.000 0.839 967 D CB -0.677 40.107 40.800 -0.027 0.000 0.948 967 D HN 0.623 nan 8.370 nan 0.000 0.460 968 T N -1.497 112.968 114.554 -0.149 0.000 3.113 968 T HA -0.029 4.322 4.350 0.002 0.000 0.263 968 T C 1.457 176.156 174.700 -0.001 0.000 1.143 968 T CA 0.790 62.733 62.100 -0.261 0.000 1.090 968 T CB -0.209 68.474 68.868 -0.308 0.000 0.922 968 T HN 0.139 nan 8.240 nan 0.000 0.521 969 V N -2.059 117.875 119.914 0.034 0.000 2.991 969 V HA 0.465 4.586 4.120 0.002 0.000 0.355 969 V C -0.150 176.016 176.094 0.119 0.000 1.384 969 V CA -1.183 61.179 62.300 0.104 0.000 1.171 969 V CB -0.462 31.402 31.823 0.069 0.000 1.190 969 V HN 0.213 nan 8.190 nan 0.000 0.540 970 N N 2.226 120.951 118.700 0.042 0.000 2.415 970 N HA 0.154 4.895 4.740 0.002 0.000 0.246 970 N C 1.423 176.858 175.510 -0.124 0.000 1.078 970 N CA 0.891 53.893 53.050 -0.079 0.000 0.942 970 N CB 1.866 40.292 38.487 -0.102 0.000 1.140 970 N HN 0.645 nan 8.380 nan 0.000 0.501 971 S N 2.516 117.978 115.700 -0.396 0.000 2.500 971 S HA -0.120 4.351 4.470 0.002 0.000 0.239 971 S C 1.775 176.106 174.600 -0.448 0.000 0.989 971 S CA 0.715 58.410 58.200 -0.843 0.000 0.951 971 S CB -0.125 62.102 63.200 -1.622 0.000 0.759 971 S HN 0.530 nan 8.310 nan 0.000 0.523 972 A N 1.534 124.186 122.820 -0.281 0.000 2.070 972 A HA 0.330 4.651 4.320 0.002 0.000 0.220 972 A C 2.407 179.926 177.584 -0.109 0.000 1.159 972 A CA 1.298 53.228 52.037 -0.179 0.000 0.656 972 A CB -1.208 17.710 19.000 -0.137 0.000 0.800 972 A HN 0.877 nan 8.150 nan 0.000 0.453 973 A N -0.932 121.841 122.820 -0.077 0.000 2.070 973 A HA -0.138 4.183 4.320 0.002 0.000 0.220 973 A C 1.990 179.579 177.584 0.009 0.000 1.159 973 A CA 1.575 53.608 52.037 -0.007 0.000 0.656 973 A CB -0.247 18.782 19.000 0.048 0.000 0.800 973 A HN 0.687 nan 8.150 nan 0.000 0.453 974 Q N -1.766 118.023 119.800 -0.019 0.000 2.322 974 Q HA 0.074 4.415 4.340 0.002 0.000 0.250 974 Q C 1.018 176.997 176.000 -0.035 0.000 0.853 974 Q CA 0.491 56.303 55.803 0.015 0.000 0.951 974 Q CB 0.428 29.232 28.738 0.110 0.000 1.114 974 Q HN 0.770 nan 8.270 nan 0.000 0.523 975 E N 0.774 120.909 120.200 -0.107 0.000 2.431 975 E HA 0.013 4.364 4.350 0.002 0.000 0.200 975 E C -0.149 176.402 176.600 -0.081 0.000 0.995 975 E CA 0.160 56.494 56.400 -0.109 0.000 0.915 975 E CB 0.527 30.114 29.700 -0.188 0.000 0.930 975 E HN 0.003 nan 8.360 nan 0.000 0.496 976 D N 0.679 121.035 120.400 -0.074 0.000 2.453 976 D HA 0.140 4.781 4.640 0.002 0.000 0.238 976 D C -2.056 174.223 176.300 -0.036 0.000 1.088 976 D CA -2.587 51.380 54.000 -0.056 0.000 0.854 976 D CB 1.698 42.459 40.800 -0.064 0.000 1.076 976 D HN -0.247 nan 8.370 nan 0.000 0.533 977 P HA -0.007 nan 4.420 nan 0.000 0.220 977 P C 0.310 177.601 177.300 -0.014 0.000 1.148 977 P CA 0.673 63.764 63.100 -0.015 0.000 0.803 977 P CB 0.351 32.044 31.700 -0.012 0.000 0.782 978 N N -1.240 117.448 118.700 -0.019 0.000 2.279 978 N HA 0.057 4.798 4.740 0.002 0.000 0.226 978 N C 0.205 175.703 175.510 -0.019 0.000 1.126 978 N CA 0.191 53.231 53.050 -0.017 0.000 0.846 978 N CB 0.008 38.484 38.487 -0.018 0.000 1.050 978 N HN 0.042 nan 8.380 nan 0.000 0.502 979 S N 0.807 116.494 115.700 -0.022 0.000 2.601 979 S HA 0.266 4.737 4.470 0.002 0.000 0.271 979 S C 1.622 176.214 174.600 -0.014 0.000 1.305 979 S CA -0.779 57.407 58.200 -0.024 0.000 1.022 979 S CB 0.715 63.895 63.200 -0.034 0.000 0.940 979 S HN 0.289 nan 8.310 nan 0.000 0.525 980 I N 2.246 122.808 120.570 -0.012 0.000 3.001 980 I HA 0.083 4.254 4.170 0.002 0.000 0.268 980 I C 1.157 177.277 176.117 0.005 0.000 1.267 980 I CA 1.145 62.443 61.300 -0.004 0.000 1.472 980 I CB -0.502 37.496 38.000 -0.004 0.000 1.089 980 I HN 0.712 nan 8.210 nan 0.000 0.468 981 I N -0.951 119.620 120.570 0.001 0.000 4.025 981 I HA 0.525 4.696 4.170 0.002 0.000 0.336 981 I C 1.059 177.185 176.117 0.014 0.000 1.390 981 I CA -0.705 60.603 61.300 0.012 0.000 1.099 981 I CB -0.127 37.878 38.000 0.009 0.000 1.049 981 I HN 0.030 nan 8.210 nan 0.000 0.394 982 A N 1.810 124.633 122.820 0.005 0.000 2.567 982 A HA 0.403 4.724 4.320 0.002 0.000 0.240 982 A C 1.595 179.192 177.584 0.022 0.000 1.053 982 A CA 0.974 53.015 52.037 0.007 0.000 0.755 982 A CB -0.625 18.375 19.000 -0.001 0.000 0.978 982 A HN 1.147 nan 8.150 nan 0.000 0.507 983 G N 1.489 110.308 108.800 0.032 0.000 2.268 983 G HA2 -0.212 3.749 3.960 0.002 0.000 0.240 983 G HA3 -0.212 3.749 3.960 0.002 0.000 0.240 983 G C 0.377 175.311 174.900 0.056 0.000 1.010 983 G CA 0.331 45.456 45.100 0.042 0.000 0.618 983 G HN 0.690 nan 8.290 nan 0.000 0.516 984 M N 2.703 122.339 119.600 0.061 0.000 2.239 984 M HA 0.268 4.749 4.480 0.002 0.000 0.348 984 M C -1.746 174.625 176.300 0.119 0.000 1.239 984 M CA -1.880 53.470 55.300 0.084 0.000 1.114 984 M CB -0.072 32.577 32.600 0.082 0.000 1.641 984 M HN 0.161 nan 8.290 nan 0.000 0.453 985 P HA 0.271 nan 4.420 nan 0.000 0.271 985 P C -0.874 176.590 177.300 0.274 0.000 1.216 985 P CA -0.200 62.985 63.100 0.142 0.000 0.771 985 P CB 0.556 32.292 31.700 0.061 0.000 0.864 986 V N 0.843 120.903 119.914 0.243 0.000 3.159 986 V HA 0.491 4.612 4.120 0.002 0.000 0.308 986 V C -0.419 175.803 176.094 0.213 0.000 1.190 986 V CA -1.412 61.074 62.300 0.310 0.000 1.037 986 V CB 1.688 33.669 31.823 0.265 0.000 1.060 986 V HN 0.247 nan 8.190 nan 0.000 0.437 987 L N 1.502 122.847 121.223 0.204 0.000 2.361 987 L HA 0.394 4.735 4.340 0.002 0.000 0.278 987 L C 0.706 177.376 176.870 -0.333 0.000 1.113 987 L CA 0.134 55.013 54.840 0.065 0.000 0.849 987 L CB 0.556 42.699 42.059 0.140 0.000 1.155 987 L HN 0.764 nan 8.230 nan 0.000 0.452 988 E N 2.895 122.731 120.200 -0.607 0.000 2.515 988 E HA -0.028 4.323 4.350 0.002 0.000 0.315 988 E C 1.402 176.973 176.600 -1.716 0.000 1.523 988 E CA -0.223 55.340 56.400 -1.394 0.000 1.704 988 E CB 0.238 29.373 29.700 -0.942 0.000 1.395 988 E HN 0.686 nan 8.360 nan 0.000 0.490 989 V N -1.430 117.621 119.914 -1.438 0.000 2.490 989 V HA -0.232 3.889 4.120 0.002 0.000 0.250 989 V C 1.880 177.656 176.094 -0.531 0.000 1.061 989 V CA 1.336 62.951 62.300 -1.143 0.000 1.064 989 V CB -1.011 30.494 31.823 -0.531 0.000 0.670 989 V HN 0.739 nan 8.190 nan 0.000 0.461 990 W N 1.315 122.466 121.300 -0.248 0.000 2.538 990 W HA 0.098 4.758 4.660 0.001 0.000 0.254 990 W C 1.787 178.265 176.519 -0.067 0.000 1.249 990 W CA 0.771 58.045 57.345 -0.117 0.000 1.253 990 W CB -0.774 28.634 29.460 -0.086 0.000 1.130 990 W HN 0.115 nan 8.180 nan 0.000 0.618 991 K N 1.222 121.314 120.400 -0.513 0.000 2.418 991 K HA -0.005 4.316 4.320 0.002 0.000 0.195 991 K C 1.477 178.041 176.600 -0.060 0.000 1.035 991 K CA 0.755 56.895 56.287 -0.245 0.000 1.003 991 K CB -0.115 32.192 32.500 -0.321 0.000 0.793 991 K HN 0.259 nan 8.250 nan 0.000 0.494 992 S N 0.475 116.151 115.700 -0.040 0.000 2.641 992 S HA 0.124 4.595 4.470 0.002 0.000 0.261 992 S C 0.984 175.608 174.600 0.039 0.000 1.257 992 S CA -0.534 57.692 58.200 0.043 0.000 0.983 992 S CB 1.287 64.546 63.200 0.098 0.000 0.990 992 S HN 0.002 nan 8.310 nan 0.000 0.572 993 K N -0.297 120.128 120.400 0.041 0.000 2.025 993 K HA -0.017 4.304 4.320 0.002 0.000 0.207 993 K C 0.635 177.258 176.600 0.039 0.000 1.049 993 K CA 1.316 57.625 56.287 0.037 0.000 0.933 993 K CB -0.110 32.407 32.500 0.028 0.000 0.714 993 K HN 0.646 nan 8.250 nan 0.000 0.438 994 Q N -0.009 119.813 119.800 0.037 0.000 2.315 994 Q HA 0.326 4.667 4.340 0.002 0.000 0.273 994 Q C -1.920 174.101 176.000 0.036 0.000 1.053 994 Q CA -0.547 55.278 55.803 0.036 0.000 0.817 994 Q CB 2.252 31.006 28.738 0.027 0.000 1.326 994 Q HN -0.124 nan 8.270 nan 0.000 0.423 995 V N 5.200 125.138 119.914 0.041 0.000 2.555 995 V HA 0.586 4.707 4.120 0.002 0.000 0.302 995 V C -0.456 175.659 176.094 0.036 0.000 1.038 995 V CA -0.592 61.732 62.300 0.039 0.000 0.887 995 V CB 1.837 33.692 31.823 0.052 0.000 0.991 995 V HN 0.808 nan 8.190 nan 0.000 0.434 996 I N 4.695 125.281 120.570 0.027 0.000 2.382 996 I HA 0.414 4.584 4.170 0.002 0.000 0.286 996 I C -0.664 175.464 176.117 0.019 0.000 1.002 996 I CA -0.734 60.577 61.300 0.018 0.000 1.135 996 I CB 2.012 40.017 38.000 0.008 0.000 1.288 996 I HN 0.260 nan 8.210 nan 0.000 0.448 997 V N 7.550 127.470 119.914 0.010 0.000 2.350 997 V HA 0.356 4.476 4.120 0.002 0.000 0.276 997 V C 0.207 176.281 176.094 -0.034 0.000 1.028 997 V CA -0.319 61.983 62.300 0.005 0.000 0.860 997 V CB 1.362 33.191 31.823 0.009 0.000 0.990 997 V HN 0.651 nan 8.190 nan 0.000 0.453 998 M N 7.672 127.263 119.600 -0.016 0.000 2.055 998 M HA 0.506 4.986 4.480 0.002 0.000 0.346 998 M C -0.182 176.100 176.300 -0.029 0.000 1.074 998 M CA -0.173 55.112 55.300 -0.025 0.000 1.009 998 M CB 0.588 33.183 32.600 -0.008 0.000 1.423 998 M HN 0.727 nan 8.290 nan 0.000 0.410 999 K N 1.542 121.905 120.400 -0.061 0.000 2.507 999 K HA 0.565 4.886 4.320 0.002 0.000 0.284 999 K C -0.355 176.201 176.600 -0.074 0.000 1.038 999 K CA -1.057 55.197 56.287 -0.055 0.000 0.903 999 K CB 1.648 34.113 32.500 -0.059 0.000 1.531 999 K HN 0.380 nan 8.250 nan 0.000 0.430 1000 R N 0.143 120.609 120.500 -0.056 0.000 2.153 1000 R HA 0.032 4.373 4.340 0.002 0.000 0.218 1000 R C 0.618 176.868 176.300 -0.083 0.000 1.072 1000 R CA 1.470 57.538 56.100 -0.054 0.000 0.990 1000 R CB 0.021 30.305 30.300 -0.026 0.000 0.889 1000 R HN 0.784 nan 8.270 nan 0.000 0.452 1001 S N -1.692 113.932 115.700 -0.125 0.000 2.873 1001 S HA 0.233 4.704 4.470 0.002 0.000 0.303 1001 S C -0.426 173.989 174.600 -0.308 0.000 1.222 1001 S CA -0.868 57.228 58.200 -0.173 0.000 0.923 1001 S CB 0.615 63.755 63.200 -0.100 0.000 1.286 1001 S HN -0.047 nan 8.310 nan 0.000 0.571 1002 L N 1.776 122.811 121.223 -0.314 0.000 2.848 1002 L HA 0.459 4.799 4.340 0.002 0.000 0.240 1002 L C 1.244 178.086 176.870 -0.046 0.000 1.232 1002 L CA 0.418 55.010 54.840 -0.413 0.000 1.031 1002 L CB -0.368 41.478 42.059 -0.355 0.000 1.338 1002 L HN 0.868 nan 8.230 nan 0.000 0.509 1003 G N -0.565 108.217 108.800 -0.030 0.000 2.667 1003 G HA2 0.388 4.349 3.960 0.002 0.000 0.250 1003 G HA3 0.388 4.349 3.960 0.002 0.000 0.250 1003 G C 0.176 175.157 174.900 0.134 0.000 1.212 1003 G CA -0.077 45.055 45.100 0.053 0.000 0.874 1003 G HN 0.076 nan 8.290 nan 0.000 0.561 1004 V N -0.820 119.156 119.914 0.103 0.000 3.336 1004 V HA 0.873 4.994 4.120 0.002 0.000 0.304 1004 V C 0.944 177.090 176.094 0.088 0.000 1.073 1004 V CA 0.027 62.386 62.300 0.098 0.000 1.074 1004 V CB 0.862 32.712 31.823 0.046 0.000 1.161 1004 V HN 1.014 nan 8.190 nan 0.000 0.460 1005 G N -1.328 107.517 108.800 0.075 0.000 2.971 1005 G HA2 0.351 4.312 3.960 0.002 0.000 0.235 1005 G HA3 0.351 4.312 3.960 0.002 0.000 0.235 1005 G C -0.005 174.931 174.900 0.060 0.000 1.351 1005 G CA -0.113 45.036 45.100 0.082 0.000 1.039 1005 G HN 0.893 nan 8.290 nan 0.000 0.563 1006 Y N 0.582 120.838 120.300 -0.074 0.000 2.151 1006 Y HA -0.172 4.379 4.550 0.001 0.000 0.284 1006 Y C 2.783 178.646 175.900 -0.062 0.000 1.166 1006 Y CA 2.633 60.675 58.100 -0.098 0.000 1.163 1006 Y CB -0.057 38.327 38.460 -0.128 0.000 0.974 1006 Y HN 0.326 nan 8.280 nan 0.000 0.511 1007 A N 0.069 122.955 122.820 0.109 0.000 2.239 1007 A HA 0.347 4.668 4.320 0.002 0.000 0.209 1007 A C 1.484 179.044 177.584 -0.040 0.000 1.171 1007 A CA 0.742 52.797 52.037 0.030 0.000 0.768 1007 A CB -1.403 17.633 19.000 0.060 0.000 0.790 1007 A HN 1.082 nan 8.150 nan 0.000 0.478 1008 A N -1.682 121.108 122.820 -0.049 0.000 2.745 1008 A HA -0.036 4.285 4.320 0.002 0.000 0.296 1008 A C 0.284 177.854 177.584 -0.024 0.000 1.500 1008 A CA 0.931 52.941 52.037 -0.045 0.000 0.766 1008 A CB -2.297 16.656 19.000 -0.078 0.000 1.030 1008 A HN 1.678 nan 8.150 nan 0.000 0.489 1009 V N -0.320 119.586 119.914 -0.014 0.000 2.876 1009 V HA 0.657 4.778 4.120 0.002 0.000 0.312 1009 V C -0.006 176.076 176.094 -0.021 0.000 1.085 1009 V CA -0.276 62.012 62.300 -0.020 0.000 0.945 1009 V CB 1.957 33.761 31.823 -0.031 0.000 1.017 1009 V HN 0.627 nan 8.190 nan 0.000 0.428 1010 D N 3.541 123.932 120.400 -0.015 0.000 2.382 1010 D HA 0.148 4.789 4.640 0.002 0.000 0.240 1010 D C -0.398 175.820 176.300 -0.137 0.000 1.146 1010 D CA 0.495 54.491 54.000 -0.006 0.000 0.897 1010 D CB 0.665 41.495 40.800 0.050 0.000 1.197 1010 D HN 0.645 nan 8.370 nan 0.000 0.432 1011 N N 2.532 121.018 118.700 -0.357 0.000 2.479 1011 N HA 0.293 5.034 4.740 0.002 0.000 0.261 1011 N C -2.245 172.930 175.510 -0.558 0.000 0.979 1011 N CA -2.059 50.619 53.050 -0.621 0.000 0.930 1011 N CB 1.889 39.696 38.487 -1.134 0.000 1.172 1011 N HN 0.084 nan 8.380 nan 0.000 0.499 1012 P HA -0.081 nan 4.420 nan 0.000 0.219 1012 P C 1.451 178.648 177.300 -0.170 0.000 1.146 1012 P CA 0.888 63.928 63.100 -0.099 0.000 0.808 1012 P CB 0.022 31.622 31.700 -0.167 0.000 0.779 1013 I N -4.973 115.400 120.570 -0.327 0.000 2.700 1013 I HA -0.194 3.977 4.170 0.002 0.000 0.261 1013 I C 1.746 177.820 176.117 -0.073 0.000 1.219 1013 I CA 1.393 62.591 61.300 -0.169 0.000 1.463 1013 I CB -1.053 36.907 38.000 -0.068 0.000 1.092 1013 I HN -0.133 nan 8.210 nan 0.000 0.452 1014 F N 0.650 120.369 119.950 -0.384 0.000 2.269 1014 F HA -0.141 4.387 4.527 0.002 0.000 0.301 1014 F C 1.266 176.656 175.800 -0.683 0.000 1.082 1014 F CA 0.611 58.228 58.000 -0.638 0.000 1.360 1014 F CB -0.178 38.207 39.000 -1.026 0.000 1.041 1014 F HN 0.148 nan 8.300 nan 0.000 0.512 1015 Y N -0.258 120.153 120.300 0.185 0.000 2.584 1015 Y HA 0.241 4.792 4.550 0.001 0.000 0.254 1015 Y C 0.287 176.229 175.900 0.070 0.000 1.177 1015 Y CA -0.719 57.457 58.100 0.126 0.000 1.216 1015 Y CB -0.373 38.140 38.460 0.088 0.000 1.172 1015 Y HN -0.249 nan 8.280 nan 0.000 0.529 1016 K N 1.431 121.903 120.400 0.119 0.000 2.185 1016 K HA 0.135 4.456 4.320 0.002 0.000 0.271 1016 K C -1.825 174.828 176.600 0.087 0.000 1.013 1016 K CA -1.584 54.757 56.287 0.089 0.000 0.943 1016 K CB 0.746 33.284 32.500 0.063 0.000 0.998 1016 K HN -0.111 nan 8.250 nan 0.000 0.468 1017 P HA -0.211 nan 4.420 nan 0.000 0.216 1017 P C 0.400 177.736 177.300 0.060 0.000 1.150 1017 P CA 1.348 64.486 63.100 0.063 0.000 0.843 1017 P CB 0.095 31.828 31.700 0.054 0.000 0.787 1018 N N -1.763 116.978 118.700 0.069 0.000 2.362 1018 N HA 0.003 4.744 4.740 0.002 0.000 0.204 1018 N C -0.512 175.037 175.510 0.066 0.000 1.166 1018 N CA 0.412 53.501 53.050 0.065 0.000 0.831 1018 N CB -0.706 37.824 38.487 0.072 0.000 1.008 1018 N HN -0.023 nan 8.380 nan 0.000 0.472 1019 T N 0.586 115.182 114.554 0.070 0.000 2.797 1019 T HA 0.699 5.050 4.350 0.002 0.000 0.279 1019 T C -0.666 174.068 174.700 0.056 0.000 0.991 1019 T CA -0.598 61.543 62.100 0.069 0.000 0.979 1019 T CB 1.662 70.581 68.868 0.085 0.000 0.943 1019 T HN 0.345 nan 8.240 nan 0.000 0.444 1020 A N 4.439 127.284 122.820 0.043 0.000 2.355 1020 A HA 0.796 5.117 4.320 0.002 0.000 0.317 1020 A C -0.344 177.249 177.584 0.015 0.000 1.094 1020 A CA -0.899 51.158 52.037 0.033 0.000 0.764 1020 A CB 0.881 19.895 19.000 0.024 0.000 1.230 1020 A HN 0.678 nan 8.150 nan 0.000 0.448 1021 M N 2.446 122.052 119.600 0.011 0.000 2.209 1021 M HA 0.356 4.837 4.480 0.002 0.000 0.355 1021 M C -1.002 175.283 176.300 -0.025 0.000 1.171 1021 M CA -0.648 54.625 55.300 -0.045 0.000 1.069 1021 M CB 0.768 33.312 32.600 -0.093 0.000 1.622 1021 M HN 0.555 nan 8.290 nan 0.000 0.459 1022 L N 5.691 126.890 121.223 -0.040 0.000 2.356 1022 L HA 0.469 4.810 4.340 0.002 0.000 0.264 1022 L C -1.142 175.703 176.870 -0.042 0.000 1.029 1022 L CA -0.083 54.741 54.840 -0.026 0.000 0.897 1022 L CB 0.373 42.422 42.059 -0.016 0.000 1.256 1022 L HN 0.616 nan 8.230 nan 0.000 0.444 1023 L N 4.743 125.940 121.223 -0.043 0.000 2.380 1023 L HA 0.787 5.128 4.340 0.002 0.000 0.273 1023 L C 0.821 177.670 176.870 -0.036 0.000 1.138 1023 L CA 0.068 54.876 54.840 -0.055 0.000 0.832 1023 L CB 0.591 42.616 42.059 -0.056 0.000 1.124 1023 L HN 0.785 nan 8.230 nan 0.000 0.454 1024 G N 2.005 110.782 108.800 -0.037 0.000 2.350 1024 G HA2 0.007 3.968 3.960 0.002 0.000 0.304 1024 G HA3 0.007 3.968 3.960 0.002 0.000 0.304 1024 G C -1.707 173.180 174.900 -0.022 0.000 1.421 1024 G CA -0.984 44.101 45.100 -0.024 0.000 0.934 1024 G HN 0.640 nan 8.290 nan 0.000 0.632 1025 D N 0.054 120.444 120.400 -0.015 0.000 2.472 1025 D HA 0.456 5.097 4.640 0.002 0.000 0.237 1025 D C 1.623 177.914 176.300 -0.014 0.000 1.141 1025 D CA 1.013 55.004 54.000 -0.015 0.000 0.875 1025 D CB 1.229 42.023 40.800 -0.010 0.000 1.192 1025 D HN 0.883 nan 8.370 nan 0.000 0.450 1026 A N 4.308 127.117 122.820 -0.019 0.000 1.908 1026 A HA -0.218 4.103 4.320 0.002 0.000 0.218 1026 A C 2.006 179.588 177.584 -0.004 0.000 1.181 1026 A CA 1.645 53.673 52.037 -0.014 0.000 0.627 1026 A CB -0.512 18.474 19.000 -0.024 0.000 0.818 1026 A HN 0.731 nan 8.150 nan 0.000 0.445 1027 K N -0.203 120.196 120.400 -0.002 0.000 2.031 1027 K HA -0.112 4.208 4.320 0.002 0.000 0.205 1027 K C 2.016 178.625 176.600 0.015 0.000 1.049 1027 K CA 1.383 57.679 56.287 0.014 0.000 0.939 1027 K CB -0.175 32.338 32.500 0.021 0.000 0.717 1027 K HN 0.429 nan 8.250 nan 0.000 0.438 1028 K N -0.146 120.258 120.400 0.007 0.000 2.032 1028 K HA -0.121 4.200 4.320 0.002 0.000 0.209 1028 K C 2.095 178.699 176.600 0.006 0.000 1.048 1028 K CA 2.021 58.312 56.287 0.006 0.000 0.927 1028 K CB -0.222 32.279 32.500 0.001 0.000 0.712 1028 K HN 0.200 nan 8.250 nan 0.000 0.441 1029 T N 0.823 115.378 114.554 0.003 0.000 2.777 1029 T HA -0.133 4.218 4.350 0.002 0.000 0.266 1029 T C 2.162 176.867 174.700 0.007 0.000 1.040 1029 T CA 1.088 63.189 62.100 0.002 0.000 1.141 1029 T CB -0.323 68.543 68.868 -0.003 0.000 0.868 1029 T HN 0.295 nan 8.240 nan 0.000 0.444 1030 C N 1.519 120.826 119.300 0.012 0.000 2.457 1030 C HA -0.036 4.425 4.460 0.002 0.000 0.278 1030 C C 2.616 177.620 174.990 0.023 0.000 1.309 1030 C CA 0.148 59.178 59.018 0.019 0.000 1.735 1030 C CB -0.907 26.850 27.740 0.028 0.000 1.992 1030 C HN 0.540 nan 8.230 nan 0.000 0.493 1031 D N 1.135 121.549 120.400 0.024 0.000 2.104 1031 D HA -0.109 4.532 4.640 0.002 0.000 0.194 1031 D C 2.320 178.630 176.300 0.017 0.000 0.994 1031 D CA 1.857 55.872 54.000 0.024 0.000 0.830 1031 D CB -0.517 40.296 40.800 0.021 0.000 0.959 1031 D HN 0.480 nan 8.370 nan 0.000 0.452 1032 A N 0.687 123.514 122.820 0.012 0.000 1.902 1032 A HA -0.125 4.196 4.320 0.002 0.000 0.217 1032 A C 2.466 180.054 177.584 0.008 0.000 1.181 1032 A CA 0.938 52.980 52.037 0.008 0.000 0.623 1032 A CB -0.765 18.238 19.000 0.005 0.000 0.818 1032 A HN 0.202 nan 8.150 nan 0.000 0.443 1033 L N -0.863 120.365 121.223 0.008 0.000 2.017 1033 L HA -0.229 4.112 4.340 0.002 0.000 0.208 1033 L C 2.946 179.821 176.870 0.008 0.000 1.073 1033 L CA 1.740 56.584 54.840 0.006 0.000 0.745 1033 L CB -0.584 41.478 42.059 0.004 0.000 0.894 1033 L HN 0.561 nan 8.230 nan 0.000 0.432 1034 Q N 0.325 120.133 119.800 0.014 0.000 2.135 1034 Q HA -0.253 4.088 4.340 0.002 0.000 0.204 1034 Q C 2.147 178.156 176.000 0.014 0.000 0.981 1034 Q CA 2.053 57.867 55.803 0.017 0.000 0.856 1034 Q CB 0.007 28.761 28.738 0.027 0.000 0.902 1034 Q HN 0.535 nan 8.270 nan 0.000 0.425 1035 A N 1.087 123.915 122.820 0.012 0.000 1.873 1035 A HA -0.136 4.185 4.320 0.002 0.000 0.215 1035 A C 2.025 179.614 177.584 0.007 0.000 1.186 1035 A CA 1.397 53.440 52.037 0.010 0.000 0.616 1035 A CB -0.302 18.703 19.000 0.008 0.000 0.823 1035 A HN 0.306 nan 8.150 nan 0.000 0.442 1036 K N -0.373 120.030 120.400 0.006 0.000 2.283 1036 K HA -0.000 4.321 4.320 0.002 0.000 0.202 1036 K C 1.647 178.249 176.600 0.003 0.000 1.048 1036 K CA 1.091 57.380 56.287 0.004 0.000 0.948 1036 K CB -0.134 32.367 32.500 0.003 0.000 0.742 1036 K HN 0.321 nan 8.250 nan 0.000 0.458 1037 V N 0.854 120.770 119.914 0.004 0.000 2.788 1037 V HA -0.106 4.015 4.120 0.002 0.000 0.251 1037 V C 2.185 178.282 176.094 0.005 0.000 1.068 1037 V CA 1.107 63.409 62.300 0.003 0.000 1.090 1037 V CB -0.318 31.507 31.823 0.003 0.000 0.710 1037 V HN 0.246 nan 8.190 nan 0.000 0.467 1038 R N 0.373 120.877 120.500 0.006 0.000 2.189 1038 R HA -0.059 4.282 4.340 0.002 0.000 0.218 1038 R C 1.080 177.383 176.300 0.005 0.000 1.074 1038 R CA 0.855 56.959 56.100 0.007 0.000 0.991 1038 R CB 0.174 30.479 30.300 0.009 0.000 0.883 1038 R HN 0.352 nan 8.270 nan 0.000 0.457 1039 E N 0.780 120.982 120.200 0.004 0.000 2.354 1039 E HA 0.181 4.532 4.350 0.002 0.000 0.252 1039 E C -0.942 175.660 176.600 0.003 0.000 1.330 1039 E CA -0.002 56.400 56.400 0.003 0.000 1.658 1039 E CB 0.964 30.666 29.700 0.003 0.000 1.460 1039 E HN 0.143 nan 8.360 nan 0.000 0.435 1040 S N 0.000 115.702 115.700 0.003 0.000 2.498 1040 S HA 0.000 4.471 4.470 0.002 0.000 0.327 1040 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1040 S CB 0.000 63.201 63.200 0.001 0.000 0.593 1040 S HN 0.000 nan 8.310 nan 0.000 0.517