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 2qfb_1_F DATA FIRST_RESID 803 DATA SEQUENCE KENKKLLCRK CKALACYTAD VRVIEECHYT VLGDAFKECF VSRPHPKPKQ DATA SEQUENCE FSSFEKRAKI FCARQNCSHD WGIHVKYKTF EIPVIKIESF VVEDIATGVQ DATA SEQUENCE TLYSKWKDFH FEKIPFDPAE M 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 803 K HA 0.000 nan 4.320 nan 0.000 0.191 803 K C 0.000 176.659 176.600 0.099 0.000 0.988 803 K CA 0.000 56.354 56.287 0.112 0.000 0.838 803 K CB 0.000 32.563 32.500 0.105 0.000 1.064 804 E N 2.475 122.734 120.200 0.097 0.000 2.197 804 E HA 0.211 4.563 4.350 0.003 0.000 0.281 804 E C -0.774 175.880 176.600 0.089 0.000 0.995 804 E CA -0.499 55.948 56.400 0.079 0.000 0.808 804 E CB 0.995 30.735 29.700 0.066 0.000 1.093 804 E HN 0.232 nan 8.360 nan 0.000 0.394 805 N N 3.575 122.321 118.700 0.077 0.000 2.256 805 N HA -0.145 4.597 4.740 0.003 0.000 0.277 805 N C -0.434 175.133 175.510 0.095 0.000 1.362 805 N CA 0.395 53.493 53.050 0.079 0.000 0.861 805 N CB 0.330 38.870 38.487 0.089 0.000 1.136 805 N HN 0.301 nan 8.380 nan 0.000 0.492 806 K N 2.874 123.310 120.400 0.061 0.000 2.209 806 K HA 0.318 4.640 4.320 0.003 0.000 0.238 806 K C -0.367 176.203 176.600 -0.050 0.000 1.028 806 K CA -0.540 55.774 56.287 0.046 0.000 0.935 806 K CB 0.994 33.566 32.500 0.120 0.000 1.162 806 K HN 0.406 nan 8.250 nan 0.000 0.485 807 K N 1.322 121.648 120.400 -0.124 0.000 2.270 807 K HA 0.392 4.714 4.320 0.003 0.000 0.255 807 K C -1.175 175.279 176.600 -0.244 0.000 0.936 807 K CA -0.458 55.637 56.287 -0.320 0.000 0.809 807 K CB 1.004 33.298 32.500 -0.343 0.000 1.131 807 K HN 0.375 nan 8.250 nan 0.000 0.427 808 L N 6.094 127.129 121.223 -0.312 0.000 2.287 808 L HA 0.506 4.848 4.340 0.003 0.000 0.287 808 L C -0.792 175.990 176.870 -0.148 0.000 1.022 808 L CA -0.896 53.795 54.840 -0.247 0.000 0.814 808 L CB 0.863 42.649 42.059 -0.456 0.000 1.217 808 L HN 0.422 nan 8.230 nan 0.000 0.420 809 L N 2.219 123.437 121.223 -0.008 0.000 2.354 809 L HA 0.457 4.799 4.340 0.003 0.000 0.269 809 L C 0.054 177.010 176.870 0.142 0.000 1.005 809 L CA -0.742 54.136 54.840 0.062 0.000 0.819 809 L CB 2.199 44.261 42.059 0.007 0.000 1.311 809 L HN 0.607 nan 8.230 nan 0.000 0.423 810 C N 1.956 121.350 119.300 0.156 0.000 2.517 810 C HA -0.021 4.441 4.460 0.003 0.000 0.403 810 C C 2.096 177.050 174.990 -0.060 0.000 1.467 810 C CA -0.084 58.982 59.018 0.080 0.000 1.542 810 C CB -0.451 27.559 27.740 0.450 0.000 2.482 810 C HN 0.965 nan 8.230 nan 0.000 0.610 811 R N 3.339 123.711 120.500 -0.213 0.000 2.261 811 R HA -0.159 4.183 4.340 0.003 0.000 0.236 811 R C 1.975 178.113 176.300 -0.270 0.000 1.141 811 R CA 2.444 58.413 56.100 -0.219 0.000 1.001 811 R CB 0.020 30.199 30.300 -0.202 0.000 0.866 811 R HN 0.939 nan 8.270 nan 0.000 0.468 812 K N -2.059 118.127 120.400 -0.357 0.000 2.363 812 K HA 0.025 4.347 4.320 0.003 0.000 0.215 812 K C 2.183 178.721 176.600 -0.103 0.000 1.179 812 K CA 0.490 56.627 56.287 -0.250 0.000 0.856 812 K CB -0.802 31.497 32.500 -0.334 0.000 1.371 812 K HN 0.198 nan 8.250 nan 0.000 0.455 813 C N 1.589 120.859 119.300 -0.049 0.000 2.409 813 C HA 0.198 4.660 4.460 0.003 0.000 0.284 813 C C 0.698 175.702 174.990 0.022 0.000 1.354 813 C CA 0.199 59.225 59.018 0.012 0.000 1.787 813 C CB -0.896 26.880 27.740 0.061 0.000 1.900 813 C HN 0.626 nan 8.230 nan 0.000 0.520 814 K N -0.234 120.176 120.400 0.017 0.000 3.446 814 K HA -0.172 4.150 4.320 0.003 0.000 0.312 814 K C 0.626 177.261 176.600 0.060 0.000 1.329 814 K CA 1.030 57.328 56.287 0.019 0.000 0.935 814 K CB -2.424 30.074 32.500 -0.003 0.000 1.281 814 K HN 0.960 nan 8.250 nan 0.000 0.457 815 A N 0.881 123.771 122.820 0.117 0.000 2.251 815 A HA 0.480 4.802 4.320 0.003 0.000 0.277 815 A C 0.473 178.147 177.584 0.151 0.000 1.313 815 A CA 0.003 52.128 52.037 0.147 0.000 0.813 815 A CB 0.264 19.390 19.000 0.209 0.000 1.210 815 A HN 0.303 nan 8.150 nan 0.000 0.509 816 L N -0.805 120.521 121.223 0.172 0.000 2.316 816 L HA 0.568 4.910 4.340 0.003 0.000 0.280 816 L C 0.814 177.817 176.870 0.222 0.000 1.006 816 L CA -0.279 54.634 54.840 0.122 0.000 0.836 816 L CB 1.404 43.507 42.059 0.073 0.000 1.221 816 L HN 0.806 nan 8.230 nan 0.000 0.418 817 A N 4.431 127.352 122.820 0.168 0.000 1.844 817 A HA 0.201 4.523 4.320 0.003 0.000 0.212 817 A C 0.699 178.428 177.584 0.240 0.000 1.221 817 A CA 1.069 53.266 52.037 0.267 0.000 0.607 817 A CB -0.327 18.634 19.000 -0.065 0.000 0.878 817 A HN 0.894 nan 8.150 nan 0.000 0.451 818 C N -5.807 113.442 119.300 -0.086 0.000 3.253 818 C HA 0.675 5.137 4.460 0.003 0.000 0.361 818 C C -1.700 173.106 174.990 -0.307 0.000 1.498 818 C CA -1.643 57.334 59.018 -0.069 0.000 1.163 818 C CB -0.158 27.485 27.740 -0.163 0.000 1.687 818 C HN 0.442 nan 8.230 nan 0.000 0.430 819 Y N 0.975 121.182 120.300 -0.155 0.000 2.352 819 Y HA 0.491 5.042 4.550 0.003 0.000 0.339 819 Y C 1.956 177.702 175.900 -0.255 0.000 0.992 819 Y CA 0.074 58.077 58.100 -0.161 0.000 1.100 819 Y CB 1.466 39.871 38.460 -0.091 0.000 1.192 819 Y HN 0.949 nan 8.280 nan 0.000 0.458 820 T N -1.623 112.790 114.554 -0.236 0.000 2.932 820 T HA -0.299 4.053 4.350 0.003 0.000 0.269 820 T C 1.804 176.328 174.700 -0.294 0.000 1.131 820 T CA 1.415 63.200 62.100 -0.525 0.000 1.107 820 T CB -0.281 68.105 68.868 -0.802 0.000 0.824 820 T HN 0.725 nan 8.240 nan 0.000 0.552 821 A N 2.153 124.917 122.820 -0.093 0.000 1.968 821 A HA -0.034 4.288 4.320 0.003 0.000 0.217 821 A C 2.169 179.727 177.584 -0.044 0.000 1.169 821 A CA 1.290 53.306 52.037 -0.034 0.000 0.638 821 A CB -0.373 18.625 19.000 -0.004 0.000 0.812 821 A HN 0.548 nan 8.150 nan 0.000 0.446 822 D N -0.022 120.340 120.400 -0.063 0.000 2.269 822 D HA 0.022 4.664 4.640 0.003 0.000 0.208 822 D C 0.676 176.905 176.300 -0.118 0.000 0.963 822 D CA 0.392 54.346 54.000 -0.076 0.000 0.864 822 D CB -0.348 40.403 40.800 -0.083 0.000 0.936 822 D HN 0.213 nan 8.370 nan 0.000 0.505 823 V N 2.097 121.915 119.914 -0.159 0.000 2.843 823 V HA 0.107 4.229 4.120 0.003 0.000 0.305 823 V C 0.724 176.798 176.094 -0.034 0.000 1.065 823 V CA 0.122 62.338 62.300 -0.141 0.000 1.116 823 V CB 0.875 32.609 31.823 -0.148 0.000 0.968 823 V HN 0.048 nan 8.190 nan 0.000 0.487 824 R N 1.995 122.446 120.500 -0.082 0.000 2.799 824 R HA 0.663 5.005 4.340 0.003 0.000 0.270 824 R C -1.499 174.655 176.300 -0.244 0.000 1.010 824 R CA -0.816 55.246 56.100 -0.064 0.000 0.916 824 R CB 2.057 32.392 30.300 0.058 0.000 1.228 824 R HN 0.433 nan 8.270 nan 0.000 0.469 825 V N 3.064 122.812 119.914 -0.276 0.000 2.435 825 V HA 0.443 4.564 4.120 0.003 0.000 0.290 825 V C 0.184 176.036 176.094 -0.403 0.000 1.030 825 V CA -0.817 61.153 62.300 -0.550 0.000 0.881 825 V CB 1.735 33.215 31.823 -0.571 0.000 0.983 825 V HN 0.432 nan 8.190 nan 0.000 0.445 826 I N 3.402 123.665 120.570 -0.511 0.000 2.336 826 I HA 0.384 4.556 4.170 0.003 0.000 0.292 826 I C 0.777 176.753 176.117 -0.235 0.000 0.991 826 I CA -0.581 60.462 61.300 -0.427 0.000 1.227 826 I CB 0.817 38.456 38.000 -0.603 0.000 1.366 826 I HN 0.738 nan 8.210 nan 0.000 0.466 827 E N 4.245 124.385 120.200 -0.100 0.000 2.403 827 E HA -0.277 4.075 4.350 0.003 0.000 0.241 827 E C 0.715 177.225 176.600 -0.150 0.000 1.201 827 E CA 1.254 57.636 56.400 -0.030 0.000 0.721 827 E CB -0.969 28.776 29.700 0.075 0.000 1.245 827 E HN 0.787 nan 8.360 nan 0.000 0.392 828 E N -3.890 116.186 120.200 -0.206 0.000 4.976 828 E HA -0.390 3.962 4.350 0.003 0.000 0.222 828 E C 0.910 177.294 176.600 -0.361 0.000 0.944 828 E CA 1.654 57.908 56.400 -0.243 0.000 1.778 828 E CB -1.925 27.686 29.700 -0.147 0.000 1.790 828 E HN 0.686 nan 8.360 nan 0.000 0.404 829 C N -0.298 118.725 119.300 -0.462 0.000 3.115 829 C HA 0.477 4.939 4.460 0.003 0.000 0.277 829 C C 0.349 174.903 174.990 -0.727 0.000 1.460 829 C CA -0.584 58.124 59.018 -0.516 0.000 1.789 829 C CB -0.853 26.648 27.740 -0.398 0.000 2.674 829 C HN 0.264 nan 8.230 nan 0.000 0.582 830 H N -0.738 118.010 119.070 -0.536 0.000 2.572 830 H HA 0.593 5.151 4.556 0.004 0.000 0.359 830 H C -1.490 173.266 175.328 -0.954 0.000 1.134 830 H CA -0.317 55.420 56.048 -0.518 0.000 1.187 830 H CB 1.326 30.937 29.762 -0.251 0.000 1.597 830 H HN 0.306 nan 8.280 nan 0.000 0.524 831 Y N 0.837 120.796 120.300 -0.568 0.000 2.341 831 Y HA 0.380 4.932 4.550 0.003 0.000 0.338 831 Y C 0.546 176.113 175.900 -0.554 0.000 0.965 831 Y CA -0.540 57.114 58.100 -0.742 0.000 1.108 831 Y CB 2.234 39.802 38.460 -1.488 0.000 1.180 831 Y HN 0.545 nan 8.280 nan 0.000 0.458 832 T N 2.106 116.406 114.554 -0.422 0.000 2.927 832 T HA 0.818 5.170 4.350 0.003 0.000 0.286 832 T C -1.434 173.048 174.700 -0.363 0.000 1.040 832 T CA -0.591 61.260 62.100 -0.415 0.000 1.010 832 T CB 1.010 69.552 68.868 -0.543 0.000 1.177 832 T HN 0.327 nan 8.240 nan 0.000 0.546 833 V N 3.307 123.013 119.914 -0.347 0.000 2.588 833 V HA 0.528 4.650 4.120 0.003 0.000 0.304 833 V C -0.129 175.889 176.094 -0.126 0.000 1.042 833 V CA -0.882 61.190 62.300 -0.380 0.000 0.877 833 V CB 1.480 32.717 31.823 -0.977 0.000 0.996 833 V HN 0.773 nan 8.190 nan 0.000 0.425 834 L N 2.964 124.145 121.223 -0.069 0.000 2.448 834 L HA 0.919 5.261 4.340 0.003 0.000 0.258 834 L C 0.854 177.782 176.870 0.097 0.000 1.104 834 L CA -0.151 54.710 54.840 0.035 0.000 0.800 834 L CB 1.209 43.288 42.059 0.033 0.000 1.241 834 L HN 0.975 nan 8.230 nan 0.000 0.472 835 G N 0.525 109.397 108.800 0.119 0.000 2.777 835 G HA2 -0.167 3.794 3.960 0.003 0.000 0.686 835 G HA3 -0.167 3.794 3.960 0.003 0.000 0.686 835 G C -0.063 174.956 174.900 0.198 0.000 1.177 835 G CA -0.382 44.800 45.100 0.138 0.000 0.775 835 G HN 0.738 nan 8.290 nan 0.000 0.613 836 D N 1.036 121.530 120.400 0.157 0.000 2.117 836 D HA -0.103 4.539 4.640 0.003 0.000 0.197 836 D C 2.842 179.253 176.300 0.184 0.000 0.987 836 D CA 1.920 56.014 54.000 0.157 0.000 0.829 836 D CB -0.338 40.525 40.800 0.106 0.000 0.961 836 D HN 0.948 nan 8.370 nan 0.000 0.460 837 A N 1.447 124.373 122.820 0.178 0.000 1.894 837 A HA -0.288 4.034 4.320 0.003 0.000 0.220 837 A C 2.128 179.886 177.584 0.290 0.000 1.237 837 A CA 1.881 54.038 52.037 0.200 0.000 0.660 837 A CB -1.351 17.763 19.000 0.191 0.000 0.835 837 A HN 0.276 nan 8.150 nan 0.000 0.461 838 F N 0.923 120.994 119.950 0.202 0.000 2.161 838 F HA -0.169 4.360 4.527 0.003 0.000 0.300 838 F C 2.138 178.198 175.800 0.433 0.000 1.089 838 F CA 2.087 60.259 58.000 0.287 0.000 1.282 838 F CB -0.366 38.760 39.000 0.209 0.000 1.010 838 F HN 0.232 nan 8.300 nan 0.000 0.485 839 K N -0.064 120.525 120.400 0.315 0.000 2.113 839 K HA -0.245 4.077 4.320 0.003 0.000 0.208 839 K C 1.835 178.405 176.600 -0.051 0.000 1.047 839 K CA 1.834 58.246 56.287 0.208 0.000 0.928 839 K CB -0.400 32.200 32.500 0.166 0.000 0.716 839 K HN 0.367 nan 8.250 nan 0.000 0.446 840 E N -0.335 119.884 120.200 0.031 0.000 2.512 840 E HA -0.071 4.281 4.350 0.003 0.000 0.195 840 E C 0.575 177.176 176.600 0.002 0.000 1.083 840 E CA 0.028 56.422 56.400 -0.009 0.000 0.873 840 E CB 0.115 29.841 29.700 0.043 0.000 0.897 840 E HN 0.299 nan 8.360 nan 0.000 0.514 841 C N -0.010 119.310 119.300 0.033 0.000 3.228 841 C HA 0.242 4.703 4.460 0.003 0.000 0.290 841 C C 0.003 175.027 174.990 0.056 0.000 1.301 841 C CA -0.659 58.433 59.018 0.123 0.000 1.703 841 C CB -0.729 27.211 27.740 0.333 0.000 2.141 841 C HN 0.342 nan 8.230 nan 0.000 0.656 842 F N -0.210 119.593 119.950 -0.245 0.000 2.626 842 F HA 0.816 5.345 4.527 0.004 0.000 0.311 842 F C -0.652 175.050 175.800 -0.163 0.000 1.088 842 F CA -1.648 56.164 58.000 -0.315 0.000 0.949 842 F CB 0.406 39.220 39.000 -0.310 0.000 1.322 842 F HN -0.135 nan 8.300 nan 0.000 0.461 843 V N -0.789 119.017 119.914 -0.180 0.000 3.093 843 V HA 0.871 4.993 4.120 0.003 0.000 0.320 843 V C -0.581 175.546 176.094 0.054 0.000 1.093 843 V CA -0.840 61.358 62.300 -0.171 0.000 1.016 843 V CB 1.293 33.074 31.823 -0.069 0.000 1.096 843 V HN 0.900 nan 8.190 nan 0.000 0.452 844 S N 1.461 117.173 115.700 0.021 0.000 2.756 844 S HA 0.556 5.028 4.470 0.003 0.000 0.303 844 S C -0.476 174.197 174.600 0.120 0.000 1.135 844 S CA -0.689 57.596 58.200 0.141 0.000 1.066 844 S CB 0.861 64.091 63.200 0.050 0.000 1.008 844 S HN 0.746 nan 8.310 nan 0.000 0.482 845 R N 2.675 123.306 120.500 0.219 0.000 2.233 845 R HA 0.307 4.649 4.340 0.003 0.000 0.334 845 R C -2.846 173.553 176.300 0.164 0.000 1.037 845 R CA -2.012 54.177 56.100 0.149 0.000 0.920 845 R CB 0.326 30.705 30.300 0.132 0.000 1.137 845 R HN 0.302 nan 8.270 nan 0.000 0.492 846 P HA -0.133 nan 4.420 nan 0.000 0.260 846 P C -0.692 176.725 177.300 0.195 0.000 1.185 846 P CA 0.519 63.698 63.100 0.132 0.000 0.763 846 P CB 0.274 32.022 31.700 0.079 0.000 0.776 847 H N 5.918 125.048 119.070 0.101 0.000 2.502 847 H HA 0.383 4.941 4.556 0.003 0.000 0.327 847 H C -2.297 173.081 175.328 0.083 0.000 1.099 847 H CA -2.513 53.596 56.048 0.102 0.000 1.323 847 H CB 0.549 30.387 29.762 0.126 0.000 1.450 847 H HN 0.271 nan 8.280 nan 0.000 0.502 848 P HA 0.204 nan 4.420 nan 0.000 0.296 848 P C -0.902 176.274 177.300 -0.207 0.000 1.306 848 P CA -0.626 62.493 63.100 0.032 0.000 0.818 848 P CB 1.051 32.819 31.700 0.114 0.000 0.969 849 K N 1.841 122.135 120.400 -0.178 0.000 3.353 849 K HA -0.101 4.221 4.320 0.003 0.000 0.272 849 K C -2.316 174.092 176.600 -0.321 0.000 1.071 849 K CA -0.165 56.017 56.287 -0.176 0.000 0.789 849 K CB -1.360 31.086 32.500 -0.090 0.000 1.325 849 K HN 0.366 nan 8.250 nan 0.000 0.464 850 P HA 0.109 nan 4.420 nan 0.000 0.280 850 P C -0.153 177.118 177.300 -0.048 0.000 1.244 850 P CA -0.356 62.624 63.100 -0.199 0.000 0.784 850 P CB 0.857 32.550 31.700 -0.012 0.000 0.913 851 K N 2.152 122.532 120.400 -0.033 0.000 2.339 851 K HA 0.008 4.330 4.320 0.003 0.000 0.260 851 K C 0.404 176.875 176.600 -0.215 0.000 0.989 851 K CA 0.404 56.592 56.287 -0.165 0.000 0.888 851 K CB 0.249 32.573 32.500 -0.293 0.000 0.983 851 K HN 0.541 nan 8.250 nan 0.000 0.515 852 Q N 0.636 120.237 119.800 -0.332 0.000 2.266 852 Q HA 0.451 4.793 4.340 0.003 0.000 0.261 852 Q C -0.860 174.860 176.000 -0.467 0.000 0.985 852 Q CA -0.581 55.097 55.803 -0.207 0.000 0.873 852 Q CB 1.094 29.773 28.738 -0.098 0.000 1.306 852 Q HN 0.256 nan 8.270 nan 0.000 0.447 853 F N -0.458 119.433 119.950 -0.098 0.000 2.579 853 F HA 0.209 4.737 4.527 0.003 0.000 0.324 853 F C 1.261 176.919 175.800 -0.236 0.000 1.058 853 F CA -0.892 56.964 58.000 -0.240 0.000 0.944 853 F CB 1.677 40.325 39.000 -0.585 0.000 1.245 853 F HN 0.623 nan 8.300 nan 0.000 0.477 854 S N -1.290 114.391 115.700 -0.033 0.000 2.515 854 S HA -0.050 4.422 4.470 0.003 0.000 0.231 854 S C 0.909 175.480 174.600 -0.049 0.000 0.987 854 S CA 1.133 59.314 58.200 -0.033 0.000 0.936 854 S CB -0.305 62.890 63.200 -0.008 0.000 0.766 854 S HN 0.506 nan 8.310 nan 0.000 0.528 855 S N 0.058 115.644 115.700 -0.190 0.000 2.649 855 S HA 0.496 4.968 4.470 0.003 0.000 0.246 855 S C -0.143 174.503 174.600 0.078 0.000 1.057 855 S CA -0.659 57.498 58.200 -0.072 0.000 1.051 855 S CB 0.256 63.456 63.200 0.000 0.000 1.018 855 S HN 0.757 nan 8.310 nan 0.000 0.569 856 F N 0.014 120.079 119.950 0.191 0.000 2.817 856 F HA 0.622 5.151 4.527 0.003 0.000 0.317 856 F C -1.493 174.391 175.800 0.139 0.000 1.168 856 F CA -1.276 56.824 58.000 0.165 0.000 0.911 856 F CB 0.903 39.973 39.000 0.116 0.000 1.337 856 F HN -0.318 nan 8.300 nan 0.000 0.464 857 E N 1.482 121.956 120.200 0.458 0.000 2.073 857 E HA 0.161 4.513 4.350 0.003 0.000 0.269 857 E C -1.073 175.713 176.600 0.310 0.000 0.917 857 E CA -0.916 55.691 56.400 0.345 0.000 0.757 857 E CB 1.736 31.562 29.700 0.212 0.000 1.111 857 E HN 0.470 nan 8.360 nan 0.000 0.410 858 K N 4.567 125.194 120.400 0.378 0.000 2.245 858 K HA 0.020 4.342 4.320 0.003 0.000 0.281 858 K C 0.639 177.366 176.600 0.212 0.000 1.079 858 K CA 0.149 56.594 56.287 0.263 0.000 1.000 858 K CB 0.229 33.002 32.500 0.455 0.000 1.038 858 K HN 0.449 nan 8.250 nan 0.000 0.430 859 R N 2.129 122.731 120.500 0.170 0.000 2.075 859 R HA 0.013 4.355 4.340 0.003 0.000 0.226 859 R C 0.372 176.770 176.300 0.165 0.000 1.114 859 R CA 1.122 57.309 56.100 0.145 0.000 0.972 859 R CB 0.170 30.542 30.300 0.120 0.000 0.869 859 R HN 0.654 nan 8.270 nan 0.000 0.437 860 A N 0.078 123.016 122.820 0.196 0.000 2.493 860 A HA 0.474 4.796 4.320 0.003 0.000 0.300 860 A C -1.461 176.255 177.584 0.220 0.000 1.152 860 A CA -0.760 51.415 52.037 0.229 0.000 0.643 860 A CB 1.161 20.272 19.000 0.185 0.000 1.316 860 A HN -0.036 nan 8.150 nan 0.000 0.469 861 K N 0.310 120.835 120.400 0.209 0.000 2.138 861 K HA 0.669 4.991 4.320 0.003 0.000 0.263 861 K C -1.218 175.421 176.600 0.064 0.000 0.965 861 K CA -0.264 56.076 56.287 0.087 0.000 0.868 861 K CB 1.581 34.120 32.500 0.065 0.000 1.083 861 K HN 0.517 nan 8.250 nan 0.000 0.443 862 I N 3.183 123.666 120.570 -0.144 0.000 2.412 862 I HA 0.373 4.544 4.170 0.003 0.000 0.296 862 I C -0.725 175.085 176.117 -0.511 0.000 0.987 862 I CA -0.572 60.711 61.300 -0.028 0.000 1.180 862 I CB 0.747 38.782 38.000 0.058 0.000 1.340 862 I HN 0.419 nan 8.210 nan 0.000 0.455 863 F N 3.691 123.635 119.950 -0.011 0.000 2.664 863 F HA 0.375 4.904 4.527 0.002 0.000 0.329 863 F C -0.040 175.363 175.800 -0.660 0.000 1.090 863 F CA -0.764 57.056 58.000 -0.299 0.000 0.978 863 F CB 1.033 39.918 39.000 -0.192 0.000 1.378 863 F HN 0.253 nan 8.300 nan 0.000 0.495 864 C N 2.274 121.168 119.300 -0.677 0.000 2.555 864 C HA 0.555 5.016 4.460 0.003 0.000 0.385 864 C C 1.608 176.403 174.990 -0.325 0.000 1.296 864 C CA 0.036 58.545 59.018 -0.847 0.000 1.757 864 C CB -1.026 26.423 27.740 -0.485 0.000 2.445 864 C HN 0.924 nan 8.230 nan 0.000 0.571 865 A N 6.220 128.879 122.820 -0.269 0.000 1.881 865 A HA -0.184 4.138 4.320 0.003 0.000 0.219 865 A C 1.512 179.048 177.584 -0.079 0.000 1.215 865 A CA 1.265 53.222 52.037 -0.134 0.000 0.648 865 A CB -0.631 18.317 19.000 -0.085 0.000 0.832 865 A HN 0.919 nan 8.150 nan 0.000 0.455 866 R N 1.490 121.968 120.500 -0.036 0.000 3.236 866 R HA -0.034 4.308 4.340 0.003 0.000 0.350 866 R C -0.157 176.127 176.300 -0.026 0.000 0.770 866 R CA 0.522 56.617 56.100 -0.009 0.000 1.049 866 R CB -0.440 29.878 30.300 0.030 0.000 0.909 866 R HN 0.783 nan 8.270 nan 0.000 0.381 867 Q N 2.411 122.191 119.800 -0.034 0.000 2.276 867 Q HA -0.014 4.328 4.340 0.003 0.000 0.267 867 Q C 0.091 176.074 176.000 -0.028 0.000 1.135 867 Q CA 0.205 55.983 55.803 -0.042 0.000 0.910 867 Q CB 0.471 29.182 28.738 -0.045 0.000 1.271 867 Q HN 0.702 nan 8.270 nan 0.000 0.417 868 N N 0.935 119.619 118.700 -0.027 0.000 2.462 868 N HA -0.160 4.582 4.740 0.003 0.000 0.307 868 N C -0.296 175.210 175.510 -0.006 0.000 1.652 868 N CA 0.793 53.834 53.050 -0.016 0.000 3.278 868 N CB -1.022 37.460 38.487 -0.008 0.000 1.523 868 N HN 0.638 nan 8.380 nan 0.000 1.133 869 C N -0.159 119.140 119.300 -0.002 0.000 4.154 869 C HA 0.641 5.103 4.460 0.003 0.000 0.218 869 C C 0.745 175.753 174.990 0.029 0.000 2.068 869 C CA 1.440 60.473 59.018 0.024 0.000 1.321 869 C CB -0.366 27.397 27.740 0.038 0.000 1.644 869 C HN 0.656 nan 8.230 nan 0.000 0.686 870 S N 0.812 116.517 115.700 0.009 0.000 3.787 870 S HA -0.196 4.276 4.470 0.003 0.000 0.321 870 S C -0.212 174.492 174.600 0.173 0.000 1.119 870 S CA 0.883 59.089 58.200 0.009 0.000 0.918 870 S CB -2.234 60.910 63.200 -0.093 0.000 0.913 870 S HN 0.906 nan 8.310 nan 0.000 0.506 871 H N 1.964 121.046 119.070 0.019 0.000 2.822 871 H HA 0.356 4.913 4.556 0.003 0.000 0.373 871 H C 0.163 175.531 175.328 0.068 0.000 1.223 871 H CA 0.640 56.736 56.048 0.080 0.000 1.436 871 H CB 0.492 30.328 29.762 0.124 0.000 1.439 871 H HN 0.201 nan 8.280 nan 0.000 0.618 872 D N 2.541 122.708 120.400 -0.388 0.000 2.339 872 D HA 0.001 4.643 4.640 0.003 0.000 0.241 872 D C -0.157 176.074 176.300 -0.114 0.000 1.183 872 D CA -0.186 53.593 54.000 -0.367 0.000 0.859 872 D CB 0.085 40.695 40.800 -0.318 0.000 1.067 872 D HN 0.502 nan 8.370 nan 0.000 0.484 873 W N 3.064 124.173 121.300 -0.319 0.000 2.907 873 W HA 0.325 4.986 4.660 0.003 0.000 0.271 873 W C 1.321 177.849 176.519 0.015 0.000 1.253 873 W CA 0.264 57.545 57.345 -0.107 0.000 1.501 873 W CB 0.104 29.621 29.460 0.096 0.000 1.047 873 W HN 0.608 nan 8.180 nan 0.000 0.610 874 G N 0.336 109.187 108.800 0.085 0.000 2.451 874 G HA2 0.223 4.185 3.960 0.003 0.000 0.083 874 G HA3 0.223 4.185 3.960 0.003 0.000 0.083 874 G C -1.125 173.739 174.900 -0.060 0.000 1.107 874 G CA -0.181 44.943 45.100 0.040 0.000 1.117 874 G HN 0.179 nan 8.290 nan 0.000 0.454 875 I N -2.785 117.744 120.570 -0.068 0.000 3.093 875 I HA 0.739 4.911 4.170 0.003 0.000 0.308 875 I C -1.430 174.626 176.117 -0.101 0.000 1.303 875 I CA -1.138 60.129 61.300 -0.054 0.000 0.975 875 I CB 2.518 40.490 38.000 -0.046 0.000 1.286 875 I HN 0.622 nan 8.210 nan 0.000 0.459 876 H N 3.277 122.310 119.070 -0.061 0.000 2.481 876 H HA 0.735 5.294 4.556 0.005 0.000 0.333 876 H C -1.162 174.106 175.328 -0.100 0.000 1.066 876 H CA -0.288 55.726 56.048 -0.057 0.000 1.209 876 H CB 1.996 31.815 29.762 0.095 0.000 1.445 876 H HN 0.682 nan 8.280 nan 0.000 0.488 877 V N 2.079 121.920 119.914 -0.121 0.000 3.158 877 V HA 0.542 4.664 4.120 0.003 0.000 0.315 877 V C -0.327 175.811 176.094 0.074 0.000 1.148 877 V CA -1.184 61.054 62.300 -0.104 0.000 1.042 877 V CB 2.183 33.635 31.823 -0.619 0.000 1.101 877 V HN 0.658 nan 8.190 nan 0.000 0.448 878 K N 1.257 121.748 120.400 0.152 0.000 2.316 878 K HA 0.420 4.742 4.320 0.003 0.000 0.267 878 K C -2.106 174.665 176.600 0.284 0.000 1.025 878 K CA -0.538 55.867 56.287 0.198 0.000 0.896 878 K CB 0.955 33.550 32.500 0.160 0.000 1.124 878 K HN 0.865 nan 8.250 nan 0.000 0.451 879 Y N 6.115 126.504 120.300 0.149 0.000 2.338 879 Y HA 0.203 4.755 4.550 0.003 0.000 0.328 879 Y C -0.118 175.932 175.900 0.249 0.000 0.965 879 Y CA -0.126 58.098 58.100 0.206 0.000 1.208 879 Y CB 0.583 39.133 38.460 0.150 0.000 1.132 879 Y HN 0.897 nan 8.280 nan 0.000 0.469 880 K N 1.129 121.372 120.400 -0.262 0.000 1.791 880 K HA -0.249 4.073 4.320 0.003 0.000 0.140 880 K C 0.223 176.641 176.600 -0.303 0.000 1.312 880 K CA 1.887 57.994 56.287 -0.301 0.000 0.382 880 K CB -1.480 30.835 32.500 -0.309 0.000 0.635 880 K HN 0.612 nan 8.250 nan 0.000 0.838 881 T N 1.680 115.825 114.554 -0.683 0.000 3.330 881 T HA 0.361 4.713 4.350 0.003 0.000 0.249 881 T C -0.687 173.434 174.700 -0.964 0.000 0.980 881 T CA 0.260 61.891 62.100 -0.782 0.000 0.920 881 T CB -0.600 67.778 68.868 -0.816 0.000 1.065 881 T HN 0.193 nan 8.240 nan 0.000 0.588 882 F N 0.400 120.424 119.950 0.123 0.000 2.599 882 F HA 0.623 5.152 4.527 0.004 0.000 0.311 882 F C 0.054 175.949 175.800 0.158 0.000 1.076 882 F CA -1.729 56.370 58.000 0.164 0.000 0.937 882 F CB 1.498 40.644 39.000 0.243 0.000 1.282 882 F HN -0.264 nan 8.300 nan 0.000 0.460 883 E N 3.077 123.499 120.200 0.370 0.000 2.173 883 E HA 0.376 4.728 4.350 0.003 0.000 0.249 883 E C -0.976 175.886 176.600 0.437 0.000 0.923 883 E CA -0.330 56.275 56.400 0.342 0.000 0.754 883 E CB 0.411 30.265 29.700 0.257 0.000 1.177 883 E HN 0.502 nan 8.360 nan 0.000 0.430 884 I N 0.205 120.871 120.570 0.159 0.000 2.846 884 I HA 0.754 4.926 4.170 0.003 0.000 0.307 884 I C -2.874 172.761 176.117 -0.803 0.000 1.053 884 I CA -2.880 58.301 61.300 -0.197 0.000 1.050 884 I CB 1.925 39.777 38.000 -0.245 0.000 1.239 884 I HN 0.087 nan 8.210 nan 0.000 0.439 885 P HA 0.352 nan 4.420 nan 0.000 0.282 885 P C -1.049 175.946 177.300 -0.509 0.000 1.249 885 P CA -0.347 62.306 63.100 -0.744 0.000 0.806 885 P CB 2.115 33.498 31.700 -0.529 0.000 0.984 886 V N 4.668 124.322 119.914 -0.433 0.000 2.447 886 V HA 0.299 4.421 4.120 0.003 0.000 0.292 886 V C 0.456 176.469 176.094 -0.134 0.000 1.021 886 V CA -0.670 61.408 62.300 -0.369 0.000 0.850 886 V CB 1.291 32.773 31.823 -0.567 0.000 1.005 886 V HN 0.474 nan 8.190 nan 0.000 0.426 887 I N 1.891 122.456 120.570 -0.009 0.000 2.428 887 I HA 0.695 4.867 4.170 0.003 0.000 0.296 887 I C -0.063 176.322 176.117 0.447 0.000 0.985 887 I CA -0.670 60.769 61.300 0.233 0.000 1.260 887 I CB 1.374 39.495 38.000 0.201 0.000 1.389 887 I HN 0.381 nan 8.210 nan 0.000 0.484 888 K N 4.066 124.748 120.400 0.470 0.000 2.126 888 K HA 0.307 4.629 4.320 0.003 0.000 0.257 888 K C 0.250 177.125 176.600 0.457 0.000 1.007 888 K CA -0.436 56.140 56.287 0.483 0.000 0.928 888 K CB 1.613 34.278 32.500 0.276 0.000 1.013 888 K HN 0.702 nan 8.250 nan 0.000 0.473 889 I N 0.641 121.246 120.570 0.059 0.000 3.968 889 I HA 0.026 4.198 4.170 0.003 0.000 0.328 889 I C 1.220 177.281 176.117 -0.093 0.000 1.290 889 I CA 0.719 61.774 61.300 -0.408 0.000 1.163 889 I CB 0.056 37.039 38.000 -1.696 0.000 1.024 889 I HN 0.735 nan 8.210 nan 0.000 0.413 890 E N -0.489 119.713 120.200 0.004 0.000 2.502 890 E HA 0.008 4.360 4.350 0.003 0.000 0.194 890 E C 1.362 177.992 176.600 0.050 0.000 1.062 890 E CA 0.410 56.820 56.400 0.017 0.000 0.867 890 E CB 0.221 29.938 29.700 0.029 0.000 0.888 890 E HN 0.403 nan 8.360 nan 0.000 0.510 891 S N -0.226 115.505 115.700 0.053 0.000 2.575 891 S HA 0.179 4.651 4.470 0.003 0.000 0.215 891 S C -0.377 173.956 174.600 -0.446 0.000 0.966 891 S CA -0.027 58.121 58.200 -0.087 0.000 0.911 891 S CB 0.145 63.189 63.200 -0.260 0.000 0.780 891 S HN 0.115 nan 8.310 nan 0.000 0.514 892 F N -0.183 119.710 119.950 -0.095 0.000 2.654 892 F HA 0.648 5.176 4.527 0.003 0.000 0.334 892 F C -0.253 175.449 175.800 -0.162 0.000 1.078 892 F CA -1.261 56.636 58.000 -0.171 0.000 0.986 892 F CB 1.057 39.892 39.000 -0.275 0.000 1.362 892 F HN -0.370 nan 8.300 nan 0.000 0.498 893 V N 2.085 122.032 119.914 0.056 0.000 2.447 893 V HA 0.339 4.461 4.120 0.003 0.000 0.292 893 V C -0.995 175.051 176.094 -0.079 0.000 1.021 893 V CA -0.892 61.373 62.300 -0.059 0.000 0.850 893 V CB 1.720 33.498 31.823 -0.074 0.000 1.005 893 V HN 0.591 nan 8.190 nan 0.000 0.426 894 V N 5.298 125.126 119.914 -0.144 0.000 2.488 894 V HA 0.536 4.658 4.120 0.003 0.000 0.277 894 V C -0.020 175.982 176.094 -0.153 0.000 1.046 894 V CA 0.277 62.484 62.300 -0.155 0.000 0.986 894 V CB 1.351 33.017 31.823 -0.262 0.000 0.989 894 V HN 1.008 nan 8.190 nan 0.000 0.475 895 E N 4.458 124.589 120.200 -0.116 0.000 2.202 895 E HA 0.298 4.650 4.350 0.003 0.000 0.272 895 E C -1.062 175.499 176.600 -0.066 0.000 0.951 895 E CA -0.808 55.536 56.400 -0.093 0.000 0.813 895 E CB 1.453 31.104 29.700 -0.082 0.000 1.151 895 E HN 0.871 nan 8.360 nan 0.000 0.398 896 D N 5.093 125.464 120.400 -0.047 0.000 2.347 896 D HA 0.105 4.747 4.640 0.003 0.000 0.235 896 D C 1.452 177.749 176.300 -0.004 0.000 1.149 896 D CA -0.106 53.885 54.000 -0.016 0.000 0.850 896 D CB 0.631 41.424 40.800 -0.013 0.000 1.061 896 D HN 0.586 nan 8.370 nan 0.000 0.487 897 I N 3.192 123.771 120.570 0.014 0.000 2.093 897 I HA -0.429 3.743 4.170 0.003 0.000 0.239 897 I C 2.405 178.537 176.117 0.024 0.000 1.026 897 I CA 1.885 63.204 61.300 0.031 0.000 1.295 897 I CB -0.464 37.574 38.000 0.064 0.000 1.007 897 I HN 0.463 nan 8.210 nan 0.000 0.401 898 A N 0.462 123.297 122.820 0.024 0.000 1.849 898 A HA -0.245 4.077 4.320 0.003 0.000 0.217 898 A C 2.383 179.972 177.584 0.009 0.000 1.202 898 A CA 3.066 55.114 52.037 0.019 0.000 0.629 898 A CB -1.313 17.699 19.000 0.020 0.000 0.834 898 A HN 0.533 nan 8.150 nan 0.000 0.447 899 T N -1.877 112.679 114.554 0.003 0.000 2.809 899 T HA 0.343 4.695 4.350 0.003 0.000 0.260 899 T C 1.633 176.326 174.700 -0.012 0.000 1.039 899 T CA 1.685 63.782 62.100 -0.005 0.000 1.141 899 T CB -0.396 68.466 68.868 -0.010 0.000 0.869 899 T HN 1.682 nan 8.240 nan 0.000 0.437 900 G N 0.847 109.636 108.800 -0.017 0.000 2.176 900 G HA2 -0.207 3.755 3.960 0.003 0.000 0.232 900 G HA3 -0.207 3.755 3.960 0.003 0.000 0.232 900 G C 0.267 175.144 174.900 -0.038 0.000 0.986 900 G CA 0.060 45.146 45.100 -0.024 0.000 0.643 900 G HN 0.743 nan 8.290 nan 0.000 0.522 901 V N 0.623 120.511 119.914 -0.042 0.000 2.775 901 V HA 0.657 4.779 4.120 0.003 0.000 0.299 901 V C 0.197 176.242 176.094 -0.082 0.000 1.062 901 V CA 0.223 62.488 62.300 -0.058 0.000 1.063 901 V CB 1.330 33.121 31.823 -0.054 0.000 0.994 901 V HN 0.445 nan 8.190 nan 0.000 0.483 902 Q N 3.761 123.498 119.800 -0.105 0.000 2.365 902 Q HA 0.570 4.912 4.340 0.003 0.000 0.269 902 Q C -1.027 174.850 176.000 -0.205 0.000 1.061 902 Q CA -0.663 55.055 55.803 -0.141 0.000 0.816 902 Q CB 2.370 31.035 28.738 -0.121 0.000 1.325 902 Q HN 0.772 nan 8.270 nan 0.000 0.446 903 T N 1.808 116.186 114.554 -0.294 0.000 2.856 903 T HA 0.570 4.922 4.350 0.003 0.000 0.283 903 T C -0.560 173.813 174.700 -0.545 0.000 1.008 903 T CA -0.672 61.139 62.100 -0.481 0.000 0.997 903 T CB 0.701 69.149 68.868 -0.699 0.000 0.992 903 T HN 0.327 nan 8.240 nan 0.000 0.454 904 L N 3.344 124.223 121.223 -0.573 0.000 2.318 904 L HA 0.487 4.829 4.340 0.003 0.000 0.277 904 L C -1.210 175.364 176.870 -0.493 0.000 1.008 904 L CA -0.909 53.680 54.840 -0.418 0.000 0.846 904 L CB 0.499 42.410 42.059 -0.246 0.000 1.220 904 L HN 0.621 nan 8.230 nan 0.000 0.423 905 Y N 0.897 121.049 120.300 -0.247 0.000 2.361 905 Y HA 0.295 4.847 4.550 0.003 0.000 0.332 905 Y C 1.140 176.926 175.900 -0.189 0.000 1.101 905 Y CA -0.378 57.581 58.100 -0.235 0.000 1.137 905 Y CB 2.106 40.377 38.460 -0.316 0.000 1.207 905 Y HN 0.473 nan 8.280 nan 0.000 0.463 906 S N 1.022 116.746 115.700 0.039 0.000 2.505 906 S HA 0.183 4.655 4.470 0.003 0.000 0.216 906 S C -0.277 174.333 174.600 0.016 0.000 1.018 906 S CA -0.164 58.042 58.200 0.010 0.000 0.911 906 S CB 0.251 63.462 63.200 0.019 0.000 0.818 906 S HN 0.404 nan 8.310 nan 0.000 0.497 907 K N 0.238 120.650 120.400 0.020 0.000 2.541 907 K HA 0.198 4.520 4.320 0.003 0.000 0.250 907 K C -0.800 175.813 176.600 0.021 0.000 0.950 907 K CA -0.493 55.830 56.287 0.059 0.000 0.805 907 K CB 1.037 33.589 32.500 0.086 0.000 1.166 907 K HN 0.096 nan 8.250 nan 0.000 0.430 908 W N 2.608 123.886 121.300 -0.036 0.000 2.359 908 W HA -0.216 4.446 4.660 0.004 0.000 0.275 908 W C 1.978 178.392 176.519 -0.174 0.000 1.217 908 W CA 1.456 58.690 57.345 -0.185 0.000 1.196 908 W CB -0.174 29.085 29.460 -0.336 0.000 1.129 908 W HN 0.671 nan 8.180 nan 0.000 0.566 909 K N 0.068 120.551 120.400 0.139 0.000 2.360 909 K HA -0.188 4.134 4.320 0.003 0.000 0.201 909 K C 0.809 177.390 176.600 -0.032 0.000 1.046 909 K CA 2.055 58.386 56.287 0.073 0.000 0.940 909 K CB -0.307 32.245 32.500 0.087 0.000 0.748 909 K HN 0.114 nan 8.250 nan 0.000 0.465 910 D N -0.502 119.809 120.400 -0.148 0.000 2.449 910 D HA 0.010 4.652 4.640 0.003 0.000 0.210 910 D C -0.504 175.342 176.300 -0.757 0.000 1.094 910 D CA -0.107 53.700 54.000 -0.323 0.000 0.846 910 D CB 0.150 40.935 40.800 -0.025 0.000 1.003 910 D HN 0.117 nan 8.370 nan 0.000 0.504 911 F N 3.701 123.026 119.950 -1.041 0.000 2.413 911 F HA 0.172 4.701 4.527 0.004 0.000 0.359 911 F C -0.082 175.355 175.800 -0.606 0.000 1.122 911 F CA -0.773 56.469 58.000 -1.264 0.000 1.160 911 F CB -0.044 38.263 39.000 -1.155 0.000 1.146 911 F HN -0.107 nan 8.300 nan 0.000 0.514 912 H N 8.656 127.888 119.070 0.269 0.000 2.597 912 H HA 0.352 4.910 4.556 0.003 0.000 0.303 912 H C -0.540 174.899 175.328 0.184 0.000 1.057 912 H CA -0.188 55.904 56.048 0.075 0.000 1.261 912 H CB 0.360 30.162 29.762 0.066 0.000 1.397 912 H HN 0.575 nan 8.280 nan 0.000 0.461 913 F N -1.282 118.695 119.950 0.045 0.000 2.685 913 F HA 0.326 4.855 4.527 0.003 0.000 0.315 913 F C 0.087 175.870 175.800 -0.028 0.000 1.126 913 F CA -1.426 56.564 58.000 -0.016 0.000 0.950 913 F CB 1.147 40.043 39.000 -0.173 0.000 1.360 913 F HN 0.187 nan 8.300 nan 0.000 0.469 914 E N 1.999 122.326 120.200 0.212 0.000 2.406 914 E HA 0.020 4.371 4.350 0.003 0.000 0.247 914 E C -0.881 175.761 176.600 0.070 0.000 1.160 914 E CA 0.059 56.512 56.400 0.088 0.000 0.950 914 E CB 0.264 30.026 29.700 0.105 0.000 0.993 914 E HN 0.502 nan 8.360 nan 0.000 0.472 915 K N 5.728 126.032 120.400 -0.161 0.000 2.184 915 K HA 0.233 4.555 4.320 0.003 0.000 0.259 915 K C -0.234 176.326 176.600 -0.066 0.000 1.119 915 K CA -0.267 55.915 56.287 -0.175 0.000 0.991 915 K CB 0.304 32.610 32.500 -0.324 0.000 1.522 915 K HN 0.463 nan 8.250 nan 0.000 0.405 916 I N 4.180 124.751 120.570 0.001 0.000 2.496 916 I HA 0.102 4.274 4.170 0.003 0.000 0.285 916 I C -1.912 174.185 176.117 -0.033 0.000 1.080 916 I CA -2.171 59.120 61.300 -0.014 0.000 1.404 916 I CB 0.283 38.286 38.000 0.005 0.000 1.403 916 I HN 0.237 nan 8.210 nan 0.000 0.539 917 P HA -0.034 nan 4.420 nan 0.000 0.272 917 P C -0.640 176.672 177.300 0.021 0.000 1.248 917 P CA -0.157 62.921 63.100 -0.037 0.000 0.799 917 P CB 0.399 32.078 31.700 -0.036 0.000 0.997 918 F N 0.822 120.693 119.950 -0.132 0.000 2.380 918 F HA 0.501 5.029 4.527 0.001 0.000 0.321 918 F C -0.188 175.565 175.800 -0.079 0.000 1.103 918 F CA -0.461 57.460 58.000 -0.131 0.000 1.067 918 F CB 0.614 39.513 39.000 -0.168 0.000 1.265 918 F HN 0.136 nan 8.300 nan 0.000 0.517 919 D N 4.556 124.190 120.400 -1.277 0.000 2.970 919 D HA 0.289 4.931 4.640 0.003 0.000 0.230 919 D C -2.298 173.239 176.300 -1.272 0.000 1.276 919 D CA -1.957 51.470 54.000 -0.954 0.000 0.910 919 D CB 2.420 42.962 40.800 -0.429 0.000 1.590 919 D HN 0.236 nan 8.370 nan 0.000 0.551 920 P HA 0.002 nan 4.420 nan 0.000 0.234 920 P C 0.312 177.450 177.300 -0.270 0.000 1.162 920 P CA 0.184 62.983 63.100 -0.501 0.000 0.759 920 P CB -0.047 31.729 31.700 0.127 0.000 0.813 921 A N -0.197 122.449 122.820 -0.290 0.000 3.063 921 A HA 0.295 4.617 4.320 0.003 0.000 0.263 921 A C 0.837 178.344 177.584 -0.129 0.000 1.736 921 A CA 0.200 52.150 52.037 -0.145 0.000 1.408 921 A CB -0.801 18.125 19.000 -0.123 0.000 1.108 921 A HN 0.014 nan 8.150 nan 0.000 0.621 922 E N -0.845 119.297 120.200 -0.097 0.000 1.749 922 E HA 0.149 4.501 4.350 0.003 0.000 0.252 922 E C -0.112 176.492 176.600 0.006 0.000 1.061 922 E CA 0.965 57.345 56.400 -0.033 0.000 1.692 922 E CB -0.393 29.290 29.700 -0.029 0.000 3.860 922 E HN 0.708 nan 8.360 nan 0.000 0.932 923 M N 0.000 119.555 119.600 -0.075 0.000 2.572 923 M HA 0.000 4.482 4.480 0.003 0.000 0.227 923 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 923 M CB 0.000 32.675 32.600 0.124 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411