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 3n1b_1_A DATA FIRST_RESID 844 DATA SEQUENCE DHITKDYHDH IAEISAKLVA IXDSLFDKLL SKYEVKAPVP SPCFRNICKQ DATA SEQUENCE XTKXHEAIFD LLPEEQTQXL FLRINASYKL HLKKQLSHLN VINDGGPQNG DATA SEQUENCE LVTADVAFYT GNLQALKGLK DLDLNXAEIW E 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 844 D HA 0.000 nan 4.640 nan 0.000 0.175 844 D C 0.000 176.208 176.300 -0.153 0.000 2.045 844 D CA 0.000 53.894 54.000 -0.176 0.000 0.868 844 D CB 0.000 40.647 40.800 -0.254 0.000 0.688 845 H N 1.274 120.359 119.070 0.025 0.000 2.457 845 H HA -0.029 4.514 4.556 -0.023 0.000 0.297 845 H C 2.023 177.378 175.328 0.046 0.000 1.092 845 H CA 0.691 56.760 56.048 0.036 0.000 1.309 845 H CB 0.655 30.435 29.762 0.030 0.000 1.382 845 H HN 0.166 nan 8.280 nan 0.000 0.535 846 I N 1.957 122.613 120.570 0.144 0.000 2.315 846 I HA -0.239 3.918 4.170 -0.022 0.000 0.251 846 I C 1.586 177.761 176.117 0.096 0.000 1.125 846 I CA 1.192 62.547 61.300 0.092 0.000 1.392 846 I CB -0.500 37.531 38.000 0.052 0.000 1.065 846 I HN 0.201 nan 8.210 nan 0.000 0.424 847 T N 0.622 115.233 114.554 0.095 0.000 2.643 847 T HA -0.254 4.083 4.350 -0.022 0.000 0.264 847 T C 1.909 176.770 174.700 0.269 0.000 1.045 847 T CA 1.822 64.008 62.100 0.144 0.000 1.155 847 T CB -0.265 68.663 68.868 0.101 0.000 0.863 847 T HN 0.344 nan 8.240 nan 0.000 0.420 848 K N 0.838 121.363 120.400 0.209 0.000 2.147 848 K HA -0.189 4.118 4.320 -0.022 0.000 0.205 848 K C 2.075 178.813 176.600 0.229 0.000 1.049 848 K CA 1.489 57.911 56.287 0.226 0.000 0.936 848 K CB -0.244 32.347 32.500 0.152 0.000 0.722 848 K HN 0.114 nan 8.250 nan 0.000 0.446 849 D N -0.128 120.380 120.400 0.180 0.000 2.158 849 D HA -0.227 4.399 4.640 -0.022 0.000 0.197 849 D C 1.609 177.954 176.300 0.076 0.000 0.995 849 D CA 1.109 55.181 54.000 0.120 0.000 0.846 849 D CB -0.091 40.731 40.800 0.037 0.000 0.941 849 D HN 0.397 nan 8.370 nan 0.000 0.456 850 Y N -0.034 120.249 120.300 -0.028 0.000 2.138 850 Y HA -0.102 4.439 4.550 -0.015 0.000 0.286 850 Y C 2.434 178.303 175.900 -0.051 0.000 1.115 850 Y CA 1.963 59.995 58.100 -0.113 0.000 1.105 850 Y CB -0.603 37.722 38.460 -0.226 0.000 1.004 850 Y HN 0.055 nan 8.280 nan 0.000 0.494 851 H N -0.720 118.509 119.070 0.265 0.000 2.422 851 H HA -0.156 4.385 4.556 -0.024 0.000 0.298 851 H C 1.764 177.124 175.328 0.055 0.000 1.098 851 H CA 1.723 57.863 56.048 0.153 0.000 1.315 851 H CB -0.190 29.676 29.762 0.174 0.000 1.382 851 H HN 0.372 nan 8.280 nan 0.000 0.523 852 D N -0.435 120.086 120.400 0.202 0.000 2.144 852 D HA -0.128 4.499 4.640 -0.022 0.000 0.200 852 D C 1.757 178.095 176.300 0.063 0.000 0.978 852 D CA 1.209 55.289 54.000 0.132 0.000 0.833 852 D CB -0.007 40.888 40.800 0.158 0.000 0.961 852 D HN 0.423 nan 8.370 nan 0.000 0.470 853 H N -0.002 119.016 119.070 -0.086 0.000 2.307 853 H HA 0.103 4.649 4.556 -0.016 0.000 0.303 853 H C 2.077 177.296 175.328 -0.182 0.000 1.073 853 H CA 1.129 57.097 56.048 -0.133 0.000 1.338 853 H CB -0.378 29.286 29.762 -0.162 0.000 1.389 853 H HN 0.128 nan 8.280 nan 0.000 0.503 854 I N 0.313 120.776 120.570 -0.179 0.000 2.335 854 I HA -0.280 3.876 4.170 -0.022 0.000 0.251 854 I C 2.075 178.134 176.117 -0.097 0.000 1.129 854 I CA 1.248 62.411 61.300 -0.229 0.000 1.402 854 I CB -0.218 37.536 38.000 -0.410 0.000 1.069 854 I HN 0.290 nan 8.210 nan 0.000 0.424 855 A N 0.006 122.797 122.820 -0.049 0.000 2.070 855 A HA -0.265 4.042 4.320 -0.022 0.000 0.220 855 A C 2.215 179.777 177.584 -0.036 0.000 1.159 855 A CA 1.854 53.881 52.037 -0.017 0.000 0.656 855 A CB -0.552 18.454 19.000 0.011 0.000 0.800 855 A HN 0.673 nan 8.150 nan 0.000 0.453 856 E N -0.749 119.414 120.200 -0.061 0.000 2.122 856 E HA -0.056 4.280 4.350 -0.022 0.000 0.190 856 E C 1.511 178.074 176.600 -0.061 0.000 0.977 856 E CA 0.573 56.931 56.400 -0.070 0.000 0.820 856 E CB -0.082 29.552 29.700 -0.109 0.000 0.770 856 E HN 0.486 nan 8.360 nan 0.000 0.462 857 I N 0.681 121.214 120.570 -0.063 0.000 2.394 857 I HA -0.207 3.950 4.170 -0.022 0.000 0.251 857 I C 2.402 178.490 176.117 -0.049 0.000 1.136 857 I CA 0.956 62.224 61.300 -0.055 0.000 1.425 857 I CB -0.462 37.503 38.000 -0.058 0.000 1.079 857 I HN 0.058 nan 8.210 nan 0.000 0.425 858 S N 0.097 115.771 115.700 -0.043 0.000 2.402 858 S HA -0.132 4.325 4.470 -0.022 0.000 0.229 858 S C 2.277 176.853 174.600 -0.040 0.000 1.021 858 S CA 1.241 59.420 58.200 -0.036 0.000 0.974 858 S CB -0.247 62.943 63.200 -0.016 0.000 0.800 858 S HN 0.451 nan 8.310 nan 0.000 0.484 859 A N 1.994 124.792 122.820 -0.036 0.000 1.898 859 A HA -0.052 4.255 4.320 -0.022 0.000 0.216 859 A C 1.955 179.516 177.584 -0.039 0.000 1.181 859 A CA 1.579 53.597 52.037 -0.033 0.000 0.620 859 A CB -0.514 18.468 19.000 -0.029 0.000 0.819 859 A HN 0.795 nan 8.150 nan 0.000 0.442 860 K N -0.369 120.004 120.400 -0.045 0.000 2.444 860 K HA 0.311 4.618 4.320 -0.022 0.000 0.193 860 K C 1.235 177.800 176.600 -0.059 0.000 1.024 860 K CA 0.410 56.668 56.287 -0.048 0.000 1.077 860 K CB -0.146 32.327 32.500 -0.044 0.000 0.833 860 K HN 0.400 nan 8.250 nan 0.000 0.517 861 L N 0.415 121.598 121.223 -0.066 0.000 2.202 861 L HA 0.001 4.328 4.340 -0.022 0.000 0.205 861 L C 2.254 179.056 176.870 -0.114 0.000 1.083 861 L CA 0.206 54.993 54.840 -0.088 0.000 0.790 861 L CB -0.012 41.993 42.059 -0.089 0.000 0.942 861 L HN 0.129 nan 8.230 nan 0.000 0.452 862 V N -0.139 119.720 119.914 -0.092 0.000 2.719 862 V HA -0.112 3.995 4.120 -0.022 0.000 0.252 862 V C 2.504 178.559 176.094 -0.064 0.000 1.065 862 V CA 1.538 63.790 62.300 -0.080 0.000 1.086 862 V CB 0.193 31.994 31.823 -0.038 0.000 0.700 862 V HN 0.375 nan 8.190 nan 0.000 0.467 863 A N 0.503 123.289 122.820 -0.057 0.000 1.933 863 A HA 0.027 4.334 4.320 -0.022 0.000 0.218 863 A C 1.305 178.837 177.584 -0.086 0.000 1.175 863 A CA 1.010 53.018 52.037 -0.048 0.000 0.628 863 A CB -0.455 18.521 19.000 -0.039 0.000 0.814 863 A HN 0.480 nan 8.150 nan 0.000 0.444 867 S N 0.366 115.979 115.700 -0.146 0.000 2.368 867 S HA -0.047 4.409 4.470 -0.022 0.000 0.224 867 S C 1.754 176.241 174.600 -0.188 0.000 1.029 867 S CA 1.099 59.214 58.200 -0.141 0.000 0.988 867 S CB -0.200 62.937 63.200 -0.106 0.000 0.838 867 S HN 0.343 nan 8.310 nan 0.000 0.462 868 L N 1.069 122.131 121.223 -0.268 0.000 2.046 868 L HA -0.008 4.319 4.340 -0.022 0.000 0.208 868 L C 1.775 178.549 176.870 -0.160 0.000 1.077 868 L CA 1.783 56.474 54.840 -0.250 0.000 0.747 868 L CB -0.812 41.035 42.059 -0.354 0.000 0.896 868 L HN 0.153 nan 8.230 nan 0.000 0.432 869 F N -0.119 119.744 119.950 -0.145 0.000 2.146 869 F HA -0.172 4.345 4.527 -0.017 0.000 0.298 869 F C 2.550 178.120 175.800 -0.383 0.000 1.096 869 F CA 1.311 59.193 58.000 -0.197 0.000 1.275 869 F CB -1.317 37.616 39.000 -0.111 0.000 1.008 869 F HN 0.221 nan 8.300 nan 0.000 0.480 870 D N 0.630 120.750 120.400 -0.467 0.000 2.104 870 D HA -0.215 4.412 4.640 -0.022 0.000 0.194 870 D C 2.257 178.458 176.300 -0.165 0.000 0.994 870 D CA 1.413 55.119 54.000 -0.490 0.000 0.830 870 D CB -0.218 40.340 40.800 -0.404 0.000 0.959 870 D HN 0.262 nan 8.370 nan 0.000 0.452 871 K N -0.076 120.257 120.400 -0.112 0.000 2.009 871 K HA -0.150 4.156 4.320 -0.022 0.000 0.210 871 K C 2.460 179.059 176.600 -0.001 0.000 1.049 871 K CA 1.140 57.399 56.287 -0.046 0.000 0.929 871 K CB -0.202 32.273 32.500 -0.043 0.000 0.714 871 K HN 0.187 nan 8.250 nan 0.000 0.440 872 L N 0.686 121.922 121.223 0.023 0.000 2.034 872 L HA -0.104 4.223 4.340 -0.022 0.000 0.203 872 L C 2.484 179.417 176.870 0.105 0.000 1.074 872 L CA 0.782 55.669 54.840 0.077 0.000 0.748 872 L CB -0.365 41.758 42.059 0.105 0.000 0.905 872 L HN 0.196 nan 8.230 nan 0.000 0.439 873 L N -0.807 120.455 121.223 0.066 0.000 2.265 873 L HA -0.144 4.183 4.340 -0.022 0.000 0.215 873 L C 2.546 179.490 176.870 0.122 0.000 1.117 873 L CA 0.551 55.439 54.840 0.079 0.000 0.782 873 L CB -0.439 41.595 42.059 -0.042 0.000 0.914 873 L HN 0.194 nan 8.230 nan 0.000 0.441 874 S N -0.296 115.440 115.700 0.061 0.000 2.447 874 S HA -0.093 4.363 4.470 -0.022 0.000 0.233 874 S C 1.487 176.129 174.600 0.069 0.000 1.006 874 S CA 1.148 59.371 58.200 0.038 0.000 0.957 874 S CB -0.009 63.187 63.200 -0.007 0.000 0.773 874 S HN 0.411 nan 8.310 nan 0.000 0.507 875 K N 0.104 120.568 120.400 0.106 0.000 2.478 875 K HA 0.174 4.480 4.320 -0.022 0.000 0.205 875 K C -0.622 176.074 176.600 0.160 0.000 1.033 875 K CA -0.320 56.031 56.287 0.107 0.000 1.091 875 K CB 0.469 33.016 32.500 0.078 0.000 0.844 875 K HN 0.283 nan 8.250 nan 0.000 0.507 876 Y N 2.281 122.626 120.300 0.076 0.000 2.402 876 Y HA 0.125 4.663 4.550 -0.021 0.000 0.333 876 Y C -0.487 175.460 175.900 0.078 0.000 1.076 876 Y CA -0.396 57.763 58.100 0.099 0.000 1.299 876 Y CB 0.632 39.176 38.460 0.141 0.000 1.197 876 Y HN -0.046 nan 8.280 nan 0.000 0.517 877 E N 4.323 124.220 120.200 -0.505 0.000 2.218 877 E HA 0.406 4.742 4.350 -0.022 0.000 0.263 877 E C -1.518 174.694 176.600 -0.646 0.000 0.879 877 E CA -0.723 55.403 56.400 -0.457 0.000 0.762 877 E CB 1.314 30.903 29.700 -0.185 0.000 1.166 877 E HN 0.531 nan 8.360 nan 0.000 0.415 878 V N 5.984 125.562 119.914 -0.559 0.000 2.450 878 V HA 0.210 4.317 4.120 -0.022 0.000 0.281 878 V C 0.088 176.059 176.094 -0.205 0.000 1.019 878 V CA 0.507 62.577 62.300 -0.384 0.000 1.062 878 V CB -0.669 31.044 31.823 -0.184 0.000 0.979 878 V HN 0.696 nan 8.190 nan 0.000 0.477 879 K N 3.765 124.068 120.400 -0.162 0.000 2.685 879 K HA 0.773 5.080 4.320 -0.022 0.000 0.290 879 K C -0.949 175.609 176.600 -0.070 0.000 1.018 879 K CA -0.782 55.448 56.287 -0.095 0.000 0.860 879 K CB 1.539 33.987 32.500 -0.087 0.000 1.498 879 K HN 0.562 nan 8.250 nan 0.000 0.390 880 A N 1.378 124.169 122.820 -0.049 0.000 2.304 880 A HA 0.651 4.958 4.320 -0.022 0.000 0.271 880 A C -2.132 175.431 177.584 -0.036 0.000 1.091 880 A CA -0.896 51.117 52.037 -0.040 0.000 0.812 880 A CB -0.635 18.347 19.000 -0.030 0.000 1.056 880 A HN 0.644 nan 8.150 nan 0.000 0.489 881 P HA 0.595 nan 4.420 nan 0.000 0.306 881 P C -1.056 176.208 177.300 -0.061 0.000 1.309 881 P CA -0.444 62.632 63.100 -0.040 0.000 0.759 881 P CB 0.582 32.261 31.700 -0.036 0.000 1.314 882 V N -3.860 116.011 119.914 -0.072 0.000 2.760 882 V HA 0.593 4.699 4.120 -0.022 0.000 0.309 882 V C -2.595 173.405 176.094 -0.157 0.000 1.077 882 V CA -2.160 60.071 62.300 -0.115 0.000 0.910 882 V CB 0.955 32.729 31.823 -0.082 0.000 1.008 882 V HN 0.463 nan 8.190 nan 0.000 0.424 883 P HA 0.214 nan 4.420 nan 0.000 0.268 883 P C 0.278 177.443 177.300 -0.225 0.000 1.204 883 P CA 0.286 63.119 63.100 -0.445 0.000 0.768 883 P CB 0.957 31.927 31.700 -1.216 0.000 0.842 884 S N 2.994 118.622 115.700 -0.119 0.000 2.589 884 S HA 0.150 4.607 4.470 -0.022 0.000 0.265 884 S C -1.605 173.038 174.600 0.071 0.000 1.342 884 S CA -0.850 57.352 58.200 0.002 0.000 1.005 884 S CB -0.025 63.231 63.200 0.093 0.000 0.909 884 S HN 0.246 nan 8.310 nan 0.000 0.555 885 P HA -0.049 nan 4.420 nan 0.000 0.216 885 P C 1.763 179.165 177.300 0.170 0.000 1.150 885 P CA 0.789 63.949 63.100 0.099 0.000 0.837 885 P CB -0.280 31.469 31.700 0.082 0.000 0.786 886 C N -1.741 117.716 119.300 0.261 0.000 2.432 886 C HA -0.141 4.305 4.460 -0.022 0.000 0.277 886 C C 2.393 177.589 174.990 0.343 0.000 1.249 886 C CA 0.758 59.969 59.018 0.322 0.000 1.725 886 C CB -2.164 25.870 27.740 0.489 0.000 2.028 886 C HN 0.049 nan 8.230 nan 0.000 0.477 887 F N 1.265 121.271 119.950 0.093 0.000 2.259 887 F HA 0.094 4.611 4.527 -0.017 0.000 0.298 887 F C 2.661 178.555 175.800 0.157 0.000 1.088 887 F CA 1.257 59.328 58.000 0.118 0.000 1.358 887 F CB -0.677 38.385 39.000 0.103 0.000 1.040 887 F HN 0.219 nan 8.300 nan 0.000 0.505 888 R N -0.037 120.605 120.500 0.237 0.000 2.081 888 R HA -0.189 4.138 4.340 -0.022 0.000 0.235 888 R C 2.073 178.481 176.300 0.180 0.000 1.131 888 R CA 1.468 57.672 56.100 0.172 0.000 0.960 888 R CB -0.865 29.468 30.300 0.054 0.000 0.856 888 R HN 0.414 nan 8.270 nan 0.000 0.436 889 N N 0.964 119.757 118.700 0.156 0.000 2.084 889 N HA -0.162 4.564 4.740 -0.022 0.000 0.190 889 N C 1.894 177.485 175.510 0.135 0.000 1.030 889 N CA 1.030 54.157 53.050 0.128 0.000 0.849 889 N CB 0.011 38.568 38.487 0.117 0.000 1.012 889 N HN 0.128 nan 8.380 nan 0.000 0.423 890 I N 0.723 121.386 120.570 0.156 0.000 2.179 890 I HA -0.311 3.845 4.170 -0.022 0.000 0.242 890 I C 2.434 178.649 176.117 0.163 0.000 1.088 890 I CA 0.864 62.270 61.300 0.178 0.000 1.357 890 I CB -0.260 37.818 38.000 0.129 0.000 1.051 890 I HN 0.367 nan 8.210 nan 0.000 0.409 891 C N 0.409 119.805 119.300 0.161 0.000 2.440 891 C HA -0.157 4.290 4.460 -0.022 0.000 0.278 891 C C 2.799 177.835 174.990 0.077 0.000 1.295 891 C CA 0.700 59.774 59.018 0.093 0.000 1.738 891 C CB -0.911 26.934 27.740 0.175 0.000 1.987 891 C HN 0.440 nan 8.230 nan 0.000 0.492 892 K N 0.333 120.800 120.400 0.112 0.000 2.147 892 K HA -0.113 4.193 4.320 -0.022 0.000 0.205 892 K C 1.091 177.733 176.600 0.071 0.000 1.049 892 K CA 1.110 57.447 56.287 0.083 0.000 0.936 892 K CB 0.002 32.555 32.500 0.088 0.000 0.722 892 K HN 0.464 nan 8.250 nan 0.000 0.446 899 E N 1.216 121.520 120.200 0.174 0.000 2.204 899 E HA -0.005 4.332 4.350 -0.022 0.000 0.194 899 E C 1.941 178.590 176.600 0.081 0.000 0.989 899 E CA 0.960 57.422 56.400 0.103 0.000 0.824 899 E CB 0.194 29.948 29.700 0.089 0.000 0.756 899 E HN 0.435 nan 8.360 nan 0.000 0.477 900 A N 0.578 123.447 122.820 0.083 0.000 1.975 900 A HA -0.020 4.287 4.320 -0.022 0.000 0.215 900 A C 1.939 179.555 177.584 0.053 0.000 1.170 900 A CA 0.674 52.748 52.037 0.062 0.000 0.656 900 A CB -0.087 18.946 19.000 0.054 0.000 0.821 900 A HN 0.174 nan 8.150 nan 0.000 0.449 901 I N -2.858 117.748 120.570 0.061 0.000 4.070 901 I HA 0.157 4.313 4.170 -0.022 0.000 0.328 901 I C 1.905 178.034 176.117 0.019 0.000 1.298 901 I CA 0.003 61.330 61.300 0.044 0.000 1.173 901 I CB -0.123 37.922 38.000 0.074 0.000 1.051 901 I HN 0.226 nan 8.210 nan 0.000 0.409 902 F N 3.404 123.247 119.950 -0.178 0.000 2.043 902 F HA -0.268 4.244 4.527 -0.024 0.000 0.297 902 F C 1.957 177.699 175.800 -0.097 0.000 1.121 902 F CA 1.994 59.854 58.000 -0.234 0.000 1.199 902 F CB -0.222 38.564 39.000 -0.357 0.000 0.968 902 F HN 0.060 nan 8.300 nan 0.000 0.478 903 D N 0.142 120.454 120.400 -0.147 0.000 2.350 903 D HA -0.089 4.538 4.640 -0.022 0.000 0.216 903 D C 2.129 178.337 176.300 -0.153 0.000 0.968 903 D CA 0.611 54.485 54.000 -0.210 0.000 0.894 903 D CB -0.152 40.633 40.800 -0.025 0.000 0.909 903 D HN 0.295 nan 8.370 nan 0.000 0.520 904 L N -0.274 120.888 121.223 -0.101 0.000 2.168 904 L HA 0.160 4.487 4.340 -0.022 0.000 0.203 904 L C 0.707 177.560 176.870 -0.029 0.000 1.078 904 L CA 0.876 55.689 54.840 -0.044 0.000 0.780 904 L CB 0.131 42.182 42.059 -0.014 0.000 0.939 904 L HN -0.117 nan 8.230 nan 0.000 0.451 905 L N -0.480 120.711 121.223 -0.052 0.000 2.330 905 L HA 0.431 4.758 4.340 -0.022 0.000 0.271 905 L C -2.112 174.727 176.870 -0.051 0.000 1.013 905 L CA -2.163 52.677 54.840 0.000 0.000 0.816 905 L CB 0.852 42.926 42.059 0.026 0.000 1.287 905 L HN -0.145 nan 8.230 nan 0.000 0.435 906 P HA -0.002 nan 4.420 nan 0.000 0.268 906 P C 0.430 177.726 177.300 -0.006 0.000 1.208 906 P CA -0.106 62.987 63.100 -0.013 0.000 0.777 906 P CB 0.709 32.444 31.700 0.059 0.000 0.875 907 E N 1.284 121.472 120.200 -0.019 0.000 2.058 907 E HA -0.295 4.042 4.350 -0.022 0.000 0.194 907 E C 1.604 178.250 176.600 0.076 0.000 0.997 907 E CA 1.390 57.809 56.400 0.031 0.000 0.801 907 E CB 0.001 29.727 29.700 0.043 0.000 0.746 907 E HN 0.554 nan 8.360 nan 0.000 0.450 908 E N -0.469 119.775 120.200 0.073 0.000 2.110 908 E HA -0.230 4.106 4.350 -0.022 0.000 0.193 908 E C 2.080 178.742 176.600 0.105 0.000 0.988 908 E CA 1.140 57.592 56.400 0.086 0.000 0.804 908 E CB 0.169 29.917 29.700 0.079 0.000 0.745 908 E HN 0.249 nan 8.360 nan 0.000 0.458 909 Q N -0.225 119.642 119.800 0.112 0.000 2.083 909 Q HA -0.080 4.246 4.340 -0.022 0.000 0.198 909 Q C 2.287 178.368 176.000 0.135 0.000 0.969 909 Q CA 1.584 57.458 55.803 0.117 0.000 0.838 909 Q CB -0.780 28.027 28.738 0.115 0.000 0.900 909 Q HN 0.242 nan 8.270 nan 0.000 0.436 910 T N 2.057 116.698 114.554 0.145 0.000 2.759 910 T HA -0.137 4.200 4.350 -0.022 0.000 0.269 910 T C 1.005 175.882 174.700 0.295 0.000 1.042 910 T CA 0.947 63.185 62.100 0.230 0.000 1.140 910 T CB -0.070 68.913 68.868 0.192 0.000 0.864 910 T HN 0.329 nan 8.240 nan 0.000 0.455 914 F N 0.379 120.382 119.950 0.088 0.000 2.615 914 F HA 0.181 4.704 4.527 -0.006 0.000 0.297 914 F C 1.991 177.844 175.800 0.088 0.000 1.124 914 F CA 1.233 59.289 58.000 0.093 0.000 1.451 914 F CB 0.098 39.153 39.000 0.090 0.000 1.103 914 F HN 0.044 nan 8.300 nan 0.000 0.569 915 L N -0.526 120.827 121.223 0.217 0.000 2.109 915 L HA -0.160 4.167 4.340 -0.022 0.000 0.207 915 L C 2.402 179.342 176.870 0.118 0.000 1.086 915 L CA 1.290 56.221 54.840 0.151 0.000 0.760 915 L CB -0.367 41.762 42.059 0.117 0.000 0.910 915 L HN 0.014 nan 8.230 nan 0.000 0.437 916 R N -0.245 120.309 120.500 0.090 0.000 2.115 916 R HA -0.046 4.281 4.340 -0.022 0.000 0.226 916 R C 2.234 178.587 176.300 0.088 0.000 1.100 916 R CA 1.009 57.150 56.100 0.068 0.000 0.980 916 R CB -0.179 30.144 30.300 0.039 0.000 0.875 916 R HN 0.320 nan 8.270 nan 0.000 0.445 917 I N 0.997 121.611 120.570 0.073 0.000 2.252 917 I HA -0.269 3.888 4.170 -0.022 0.000 0.245 917 I C 2.105 178.384 176.117 0.270 0.000 1.102 917 I CA 1.192 62.581 61.300 0.148 0.000 1.385 917 I CB -0.335 37.644 38.000 -0.036 0.000 1.064 917 I HN 0.178 nan 8.210 nan 0.000 0.414 918 N N 1.275 120.107 118.700 0.220 0.000 2.223 918 N HA -0.150 4.577 4.740 -0.022 0.000 0.185 918 N C 1.777 177.391 175.510 0.173 0.000 1.016 918 N CA 1.550 54.742 53.050 0.236 0.000 0.863 918 N CB -0.041 38.584 38.487 0.229 0.000 0.983 918 N HN 0.322 nan 8.380 nan 0.000 0.429 919 A N -0.582 122.313 122.820 0.125 0.000 1.902 919 A HA -0.110 4.196 4.320 -0.022 0.000 0.217 919 A C 2.346 179.953 177.584 0.038 0.000 1.181 919 A CA 1.893 53.969 52.037 0.064 0.000 0.623 919 A CB -1.179 17.852 19.000 0.051 0.000 0.818 919 A HN 0.422 nan 8.150 nan 0.000 0.443 920 S N -1.801 113.967 115.700 0.114 0.000 2.368 920 S HA -0.202 4.255 4.470 -0.022 0.000 0.224 920 S C 1.910 176.584 174.600 0.123 0.000 1.029 920 S CA 1.502 59.801 58.200 0.165 0.000 0.988 920 S CB -0.604 62.810 63.200 0.357 0.000 0.838 920 S HN 0.672 nan 8.310 nan 0.000 0.462 921 Y N 1.901 122.085 120.300 -0.193 0.000 2.128 921 Y HA -0.122 4.412 4.550 -0.027 0.000 0.284 921 Y C 2.164 177.799 175.900 -0.442 0.000 1.154 921 Y CA 2.141 59.818 58.100 -0.705 0.000 1.149 921 Y CB -0.284 37.637 38.460 -0.898 0.000 0.976 921 Y HN 0.220 nan 8.280 nan 0.000 0.505 922 K N 0.055 120.242 120.400 -0.355 0.000 2.097 922 K HA -0.158 4.149 4.320 -0.022 0.000 0.205 922 K C 2.059 178.451 176.600 -0.347 0.000 1.050 922 K CA 1.070 57.117 56.287 -0.401 0.000 0.938 922 K CB -0.341 32.057 32.500 -0.169 0.000 0.718 922 K HN 0.341 nan 8.250 nan 0.000 0.442 923 L N 1.487 122.550 121.223 -0.266 0.000 1.970 923 L HA -0.231 4.096 4.340 -0.022 0.000 0.212 923 L C 2.168 178.838 176.870 -0.333 0.000 1.071 923 L CA 2.096 56.762 54.840 -0.290 0.000 0.751 923 L CB -0.899 40.962 42.059 -0.330 0.000 0.889 923 L HN 0.370 nan 8.230 nan 0.000 0.432 924 H N -0.793 118.153 119.070 -0.206 0.000 2.395 924 H HA -0.126 4.410 4.556 -0.033 0.000 0.299 924 H C 2.175 177.345 175.328 -0.263 0.000 1.070 924 H CA 1.415 57.354 56.048 -0.182 0.000 1.356 924 H CB -0.144 29.550 29.762 -0.113 0.000 1.401 924 H HN 0.264 nan 8.280 nan 0.000 0.524 925 L N 1.902 122.909 121.223 -0.359 0.000 1.989 925 L HA -0.166 4.160 4.340 -0.022 0.000 0.211 925 L C 2.502 179.187 176.870 -0.309 0.000 1.071 925 L CA 1.864 56.437 54.840 -0.445 0.000 0.749 925 L CB -0.680 40.877 42.059 -0.837 0.000 0.890 925 L HN 0.062 nan 8.230 nan 0.000 0.431 926 K N -0.155 120.046 120.400 -0.332 0.000 2.074 926 K HA -0.302 4.005 4.320 -0.022 0.000 0.209 926 K C 2.316 178.833 176.600 -0.138 0.000 1.048 926 K CA 2.152 58.283 56.287 -0.259 0.000 0.926 926 K CB -0.291 32.075 32.500 -0.223 0.000 0.713 926 K HN 0.420 nan 8.250 nan 0.000 0.444 927 K N 0.457 120.792 120.400 -0.108 0.000 2.063 927 K HA -0.252 4.054 4.320 -0.022 0.000 0.208 927 K C 2.306 178.922 176.600 0.026 0.000 1.048 927 K CA 1.928 58.194 56.287 -0.036 0.000 0.928 927 K CB -0.082 32.399 32.500 -0.031 0.000 0.713 927 K HN 0.131 nan 8.250 nan 0.000 0.442 928 Q N 0.922 120.740 119.800 0.030 0.000 2.083 928 Q HA -0.043 4.284 4.340 -0.022 0.000 0.198 928 Q C 2.026 178.105 176.000 0.131 0.000 0.969 928 Q CA 1.303 57.176 55.803 0.118 0.000 0.838 928 Q CB -0.128 28.697 28.738 0.145 0.000 0.900 928 Q HN 0.391 nan 8.270 nan 0.000 0.436 929 L N -0.224 121.025 121.223 0.042 0.000 2.012 929 L HA -0.209 4.118 4.340 -0.022 0.000 0.210 929 L C 2.559 179.473 176.870 0.074 0.000 1.073 929 L CA 1.562 56.423 54.840 0.034 0.000 0.748 929 L CB -0.840 41.138 42.059 -0.135 0.000 0.891 929 L HN 0.292 nan 8.230 nan 0.000 0.431 930 S N -1.011 114.724 115.700 0.059 0.000 2.368 930 S HA -0.278 4.179 4.470 -0.022 0.000 0.225 930 S C 2.056 176.712 174.600 0.093 0.000 1.030 930 S CA 1.612 59.856 58.200 0.074 0.000 0.999 930 S CB -0.271 62.961 63.200 0.054 0.000 0.844 930 S HN 0.596 nan 8.310 nan 0.000 0.459 931 H N 1.088 120.171 119.070 0.022 0.000 2.321 931 H HA 0.104 4.648 4.556 -0.020 0.000 0.300 931 H C 1.675 177.018 175.328 0.026 0.000 1.087 931 H CA 2.038 58.100 56.048 0.023 0.000 1.319 931 H CB -0.447 29.330 29.762 0.024 0.000 1.379 931 H HN 0.392 nan 8.280 nan 0.000 0.501 932 L N 0.185 121.381 121.223 -0.045 0.000 2.622 932 L HA -0.046 4.281 4.340 -0.022 0.000 0.233 932 L C 0.293 177.128 176.870 -0.058 0.000 1.156 932 L CA 0.545 55.324 54.840 -0.101 0.000 0.866 932 L CB -0.274 41.785 42.059 -0.001 0.000 0.980 932 L HN 0.428 nan 8.230 nan 0.000 0.448 933 N N -0.807 117.880 118.700 -0.022 0.000 2.741 933 N HA -0.146 4.580 4.740 -0.022 0.000 0.250 933 N C -0.321 175.220 175.510 0.052 0.000 1.115 933 N CA 0.451 53.507 53.050 0.009 0.000 0.724 933 N CB -1.632 36.839 38.487 -0.026 0.000 1.090 933 N HN 0.091 nan 8.380 nan 0.000 0.558 934 V N 2.015 121.990 119.914 0.102 0.000 2.461 934 V HA 0.457 4.564 4.120 -0.022 0.000 0.275 934 V C 1.079 177.353 176.094 0.300 0.000 1.047 934 V CA -0.567 61.838 62.300 0.175 0.000 0.955 934 V CB 1.198 33.153 31.823 0.220 0.000 0.988 934 V HN 0.250 nan 8.190 nan 0.000 0.471 935 I N 1.389 122.072 120.570 0.188 0.000 2.957 935 I HA 0.545 4.702 4.170 -0.022 0.000 0.310 935 I C 0.217 176.195 176.117 -0.231 0.000 1.063 935 I CA -0.849 60.531 61.300 0.133 0.000 1.033 935 I CB 2.055 40.087 38.000 0.054 0.000 1.230 935 I HN 0.485 nan 8.210 nan 0.000 0.447 936 N N 2.626 121.040 118.700 -0.476 0.000 3.050 936 N HA 0.020 4.747 4.740 -0.022 0.000 0.289 936 N C -0.480 174.781 175.510 -0.415 0.000 1.209 936 N CA -0.136 52.391 53.050 -0.872 0.000 1.154 936 N CB 0.167 38.037 38.487 -1.027 0.000 1.444 936 N HN 0.714 nan 8.380 nan 0.000 0.529 937 D N 0.904 121.124 120.400 -0.301 0.000 2.469 937 D HA 0.119 4.745 4.640 -0.022 0.000 0.213 937 D C 1.086 177.297 176.300 -0.149 0.000 1.135 937 D CA 0.084 53.980 54.000 -0.174 0.000 0.834 937 D CB 0.073 40.807 40.800 -0.111 0.000 1.009 937 D HN 0.415 nan 8.370 nan 0.000 0.507 938 G N -0.196 108.494 108.800 -0.183 0.000 2.143 938 G HA2 -0.137 3.809 3.960 -0.022 0.000 0.249 938 G HA3 -0.137 3.809 3.960 -0.022 0.000 0.249 938 G C 0.652 175.499 174.900 -0.089 0.000 0.981 938 G CA 0.048 45.072 45.100 -0.128 0.000 0.665 938 G HN 0.772 nan 8.290 nan 0.000 0.528 939 G N -0.203 108.543 108.800 -0.090 0.000 2.588 939 G HA2 0.603 4.549 3.960 -0.022 0.000 0.281 939 G HA3 0.603 4.549 3.960 -0.022 0.000 0.281 939 G C -0.410 174.465 174.900 -0.041 0.000 1.236 939 G CA -0.194 44.872 45.100 -0.057 0.000 0.969 939 G HN 0.102 nan 8.290 nan 0.000 0.504 940 P HA -0.101 nan 4.420 nan 0.000 0.214 940 P C 1.851 179.146 177.300 -0.007 0.000 1.163 940 P CA 1.256 64.345 63.100 -0.017 0.000 0.883 940 P CB 0.164 31.853 31.700 -0.017 0.000 0.788 941 Q N -1.110 118.688 119.800 -0.003 0.000 2.119 941 Q HA -0.182 4.144 4.340 -0.022 0.000 0.201 941 Q C 2.166 178.202 176.000 0.060 0.000 0.972 941 Q CA 1.250 57.063 55.803 0.017 0.000 0.847 941 Q CB -0.640 28.108 28.738 0.016 0.000 0.903 941 Q HN 0.205 nan 8.270 nan 0.000 0.433 942 N N 0.510 119.227 118.700 0.030 0.000 2.104 942 N HA -0.143 4.584 4.740 -0.022 0.000 0.190 942 N C 1.752 177.292 175.510 0.049 0.000 1.024 942 N CA 1.808 54.863 53.050 0.009 0.000 0.853 942 N CB -0.573 37.803 38.487 -0.185 0.000 1.008 942 N HN 0.252 nan 8.380 nan 0.000 0.424 943 G N 0.569 109.377 108.800 0.013 0.000 2.422 943 G HA2 -0.143 3.804 3.960 -0.022 0.000 0.218 943 G HA3 -0.143 3.804 3.960 -0.022 0.000 0.218 943 G C 1.679 176.611 174.900 0.054 0.000 1.146 943 G CA 0.605 45.721 45.100 0.026 0.000 0.769 943 G HN 0.337 nan 8.290 nan 0.000 0.547 944 L N 0.219 121.469 121.223 0.045 0.000 2.017 944 L HA -0.103 4.224 4.340 -0.022 0.000 0.208 944 L C 3.017 179.914 176.870 0.046 0.000 1.073 944 L CA 0.702 55.559 54.840 0.027 0.000 0.745 944 L CB -0.543 41.516 42.059 0.000 0.000 0.894 944 L HN 0.102 nan 8.230 nan 0.000 0.432 945 V N -0.664 119.325 119.914 0.124 0.000 2.343 945 V HA -0.268 3.839 4.120 -0.022 0.000 0.247 945 V C 2.528 178.742 176.094 0.200 0.000 1.051 945 V CA 2.301 64.703 62.300 0.170 0.000 1.036 945 V CB -0.850 31.171 31.823 0.329 0.000 0.654 945 V HN 0.481 nan 8.190 nan 0.000 0.451 946 T N 0.407 115.126 114.554 0.274 0.000 2.833 946 T HA -0.131 4.206 4.350 -0.022 0.000 0.269 946 T C 2.011 176.820 174.700 0.182 0.000 1.054 946 T CA 1.546 63.806 62.100 0.268 0.000 1.135 946 T CB -0.341 68.651 68.868 0.206 0.000 0.869 946 T HN 0.577 nan 8.240 nan 0.000 0.466 947 A N 1.410 124.304 122.820 0.122 0.000 1.897 947 A HA -0.069 4.238 4.320 -0.022 0.000 0.215 947 A C 2.177 179.834 177.584 0.121 0.000 1.181 947 A CA 1.400 53.501 52.037 0.106 0.000 0.620 947 A CB -0.571 18.466 19.000 0.061 0.000 0.821 947 A HN 0.313 nan 8.150 nan 0.000 0.443 948 D N -0.265 120.147 120.400 0.020 0.000 2.117 948 D HA -0.108 4.519 4.640 -0.022 0.000 0.197 948 D C 1.992 178.467 176.300 0.291 0.000 0.987 948 D CA 1.359 55.295 54.000 -0.107 0.000 0.829 948 D CB -0.125 40.212 40.800 -0.773 0.000 0.961 948 D HN 0.139 nan 8.370 nan 0.000 0.460 949 V N 0.897 121.009 119.914 0.330 0.000 2.407 949 V HA -0.227 3.880 4.120 -0.022 0.000 0.248 949 V C 2.518 178.856 176.094 0.406 0.000 1.055 949 V CA 1.701 64.282 62.300 0.469 0.000 1.049 949 V CB -0.775 31.236 31.823 0.313 0.000 0.662 949 V HN 0.227 nan 8.190 nan 0.000 0.455 950 A N -0.454 122.548 122.820 0.304 0.000 1.940 950 A HA -0.271 4.036 4.320 -0.022 0.000 0.219 950 A C 2.113 179.848 177.584 0.251 0.000 1.176 950 A CA 2.156 54.336 52.037 0.238 0.000 0.631 950 A CB -0.720 18.390 19.000 0.183 0.000 0.814 950 A HN 0.570 nan 8.150 nan 0.000 0.446 951 F N -0.892 119.164 119.950 0.177 0.000 2.113 951 F HA -0.179 4.334 4.527 -0.024 0.000 0.297 951 F C 2.132 178.028 175.800 0.160 0.000 1.103 951 F CA 1.949 60.039 58.000 0.151 0.000 1.248 951 F CB -0.521 38.578 39.000 0.164 0.000 0.999 951 F HN 0.384 nan 8.300 nan 0.000 0.475 952 Y N 1.203 121.663 120.300 0.268 0.000 2.128 952 Y HA -0.291 4.244 4.550 -0.026 0.000 0.284 952 Y C 2.860 178.681 175.900 -0.133 0.000 1.154 952 Y CA 2.713 60.834 58.100 0.034 0.000 1.149 952 Y CB -1.112 37.359 38.460 0.019 0.000 0.976 952 Y HN 0.230 nan 8.280 nan 0.000 0.505 953 T N -2.029 112.599 114.554 0.123 0.000 2.904 953 T HA -0.024 4.313 4.350 -0.022 0.000 0.267 953 T C 2.197 176.809 174.700 -0.147 0.000 1.059 953 T CA 1.198 63.288 62.100 -0.017 0.000 1.137 953 T CB -1.238 67.710 68.868 0.133 0.000 0.879 953 T HN 0.426 nan 8.240 nan 0.000 0.467 954 G N 1.434 110.151 108.800 -0.139 0.000 2.440 954 G HA2 -0.300 3.647 3.960 -0.022 0.000 0.218 954 G HA3 -0.300 3.647 3.960 -0.022 0.000 0.218 954 G C 1.621 176.337 174.900 -0.306 0.000 1.154 954 G CA 1.118 46.103 45.100 -0.193 0.000 0.767 954 G HN 0.646 nan 8.290 nan 0.000 0.552 955 N N -0.050 118.377 118.700 -0.456 0.000 2.080 955 N HA -0.064 4.663 4.740 -0.022 0.000 0.189 955 N C 2.099 177.356 175.510 -0.420 0.000 1.036 955 N CA 1.148 53.912 53.050 -0.476 0.000 0.846 955 N CB -0.355 37.783 38.487 -0.582 0.000 1.015 955 N HN 0.177 nan 8.380 nan 0.000 0.423 956 L N 1.115 122.049 121.223 -0.481 0.000 2.079 956 L HA -0.112 4.214 4.340 -0.022 0.000 0.210 956 L C 2.187 178.848 176.870 -0.349 0.000 1.081 956 L CA 1.768 56.334 54.840 -0.455 0.000 0.752 956 L CB -1.041 40.696 42.059 -0.537 0.000 0.896 956 L HN 0.413 nan 8.230 nan 0.000 0.433 957 Q N -0.505 119.134 119.800 -0.269 0.000 2.369 957 Q HA -0.075 4.251 4.340 -0.022 0.000 0.206 957 Q C 1.740 177.615 176.000 -0.209 0.000 0.963 957 Q CA 1.264 56.951 55.803 -0.195 0.000 0.894 957 Q CB 0.000 28.661 28.738 -0.129 0.000 0.965 957 Q HN 0.627 nan 8.270 nan 0.000 0.475 958 A N 0.466 123.134 122.820 -0.253 0.000 2.178 958 A HA 0.203 4.510 4.320 -0.022 0.000 0.211 958 A C 0.999 178.397 177.584 -0.309 0.000 1.157 958 A CA -0.237 51.656 52.037 -0.240 0.000 0.780 958 A CB -0.063 18.802 19.000 -0.226 0.000 0.828 958 A HN 0.324 nan 8.150 nan 0.000 0.476 959 L N 1.186 122.150 121.223 -0.433 0.000 2.455 959 L HA 0.085 4.412 4.340 -0.022 0.000 0.272 959 L C 0.095 176.661 176.870 -0.507 0.000 1.174 959 L CA -0.310 54.122 54.840 -0.680 0.000 0.869 959 L CB 0.503 41.898 42.059 -1.106 0.000 1.130 959 L HN 0.212 nan 8.230 nan 0.000 0.474 960 K N 2.497 122.633 120.400 -0.439 0.000 2.491 960 K HA 0.081 4.388 4.320 -0.022 0.000 0.279 960 K C 1.070 177.668 176.600 -0.004 0.000 1.026 960 K CA 0.909 57.059 56.287 -0.228 0.000 1.070 960 K CB 0.142 32.383 32.500 -0.431 0.000 0.887 960 K HN 0.920 nan 8.250 nan 0.000 0.481 961 G N 2.308 111.128 108.800 0.034 0.000 2.176 961 G HA2 -0.261 3.686 3.960 -0.022 0.000 0.253 961 G HA3 -0.261 3.686 3.960 -0.022 0.000 0.253 961 G C 0.467 175.388 174.900 0.034 0.000 0.979 961 G CA 0.052 45.212 45.100 0.100 0.000 0.641 961 G HN 0.557 nan 8.290 nan 0.000 0.530 962 L N 0.497 121.689 121.223 -0.052 0.000 2.808 962 L HA 0.230 4.557 4.340 -0.022 0.000 0.246 962 L C 2.457 179.279 176.870 -0.080 0.000 1.153 962 L CA 0.656 55.448 54.840 -0.080 0.000 0.956 962 L CB 0.121 42.062 42.059 -0.196 0.000 1.270 962 L HN 0.442 nan 8.230 nan 0.000 0.528 963 K N -0.557 119.800 120.400 -0.071 0.000 2.209 963 K HA -0.115 4.192 4.320 -0.022 0.000 0.204 963 K C 0.361 176.940 176.600 -0.035 0.000 1.048 963 K CA 1.362 57.609 56.287 -0.066 0.000 0.940 963 K CB 0.043 32.508 32.500 -0.060 0.000 0.729 963 K HN 0.161 nan 8.250 nan 0.000 0.451 964 D N 1.076 121.467 120.400 -0.015 0.000 2.424 964 D HA 0.157 4.784 4.640 -0.022 0.000 0.220 964 D C -0.014 176.294 176.300 0.013 0.000 1.150 964 D CA -0.137 53.864 54.000 0.001 0.000 0.831 964 D CB 0.228 41.032 40.800 0.007 0.000 0.981 964 D HN 0.161 nan 8.370 nan 0.000 0.500 965 L N 1.333 122.564 121.223 0.013 0.000 2.490 965 L HA 0.002 4.329 4.340 -0.022 0.000 0.274 965 L C 0.803 177.695 176.870 0.037 0.000 1.201 965 L CA 0.245 55.105 54.840 0.032 0.000 0.869 965 L CB 0.421 42.503 42.059 0.038 0.000 1.123 965 L HN -0.172 nan 8.230 nan 0.000 0.484 966 D N 3.940 124.367 120.400 0.045 0.000 2.374 966 D HA 0.150 4.776 4.640 -0.022 0.000 0.240 966 D C 0.737 177.073 176.300 0.060 0.000 1.229 966 D CA 0.054 54.083 54.000 0.047 0.000 0.895 966 D CB 0.940 41.766 40.800 0.043 0.000 1.046 966 D HN 0.384 nan 8.370 nan 0.000 0.498 967 L N 2.899 124.163 121.223 0.068 0.000 2.307 967 L HA 0.038 4.365 4.340 -0.022 0.000 0.211 967 L C 0.948 177.869 176.870 0.085 0.000 1.099 967 L CA -0.167 54.727 54.840 0.089 0.000 0.816 967 L CB -0.318 41.806 42.059 0.109 0.000 0.952 967 L HN 0.413 nan 8.230 nan 0.000 0.455 971 E N 0.809 121.042 120.200 0.054 0.000 2.219 971 E HA -0.213 4.124 4.350 -0.022 0.000 0.198 971 E C 1.815 178.378 176.600 -0.061 0.000 0.998 971 E CA 1.707 58.113 56.400 0.009 0.000 0.818 971 E CB -0.518 29.175 29.700 -0.011 0.000 0.741 971 E HN 0.930 nan 8.360 nan 0.000 0.477 972 I N -2.566 117.894 120.570 -0.184 0.000 2.567 972 I HA -0.169 3.987 4.170 -0.022 0.000 0.257 972 I C 1.581 177.442 176.117 -0.426 0.000 1.184 972 I CA 1.164 62.227 61.300 -0.395 0.000 1.451 972 I CB -0.403 37.222 38.000 -0.625 0.000 1.089 972 I HN 0.084 nan 8.210 nan 0.000 0.441 973 W N 1.309 122.603 121.300 -0.010 0.000 2.574 973 W HA 0.200 4.849 4.660 -0.017 0.000 0.282 973 W C 1.250 177.767 176.519 -0.003 0.000 1.197 973 W CA 0.620 57.964 57.345 -0.002 0.000 1.376 973 W CB 0.069 29.532 29.460 0.006 0.000 1.091 973 W HN 0.164 nan 8.180 nan 0.000 0.569 974 E N 0.000 120.317 120.200 0.196 0.000 2.725 974 E HA 0.000 4.337 4.350 -0.022 0.000 0.291 974 E CA 0.000 56.465 56.400 0.109 0.000 0.976 974 E CB 0.000 29.732 29.700 0.054 0.000 0.812 974 E HN 0.000 nan 8.360 nan 0.000 0.440