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_C 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 0.000 176.667 176.600 0.111 0.000 0.988 803 K CA 0.000 56.351 56.287 0.107 0.000 0.838 803 K CB 0.000 32.576 32.500 0.127 0.000 1.064 804 E N 1.657 121.928 120.200 0.118 0.000 2.360 804 E HA 0.081 4.439 4.350 0.014 0.000 0.269 804 E C -0.612 176.065 176.600 0.128 0.000 1.022 804 E CA -0.285 56.178 56.400 0.105 0.000 0.887 804 E CB 0.650 30.406 29.700 0.095 0.000 0.990 804 E HN 0.351 nan 8.360 nan 0.000 0.426 805 N N 3.173 121.933 118.700 0.100 0.000 2.454 805 N HA 0.005 4.754 4.740 0.014 0.000 0.254 805 N C -1.211 174.390 175.510 0.151 0.000 1.228 805 N CA 0.689 53.805 53.050 0.111 0.000 0.900 805 N CB 0.488 39.016 38.487 0.068 0.000 1.089 805 N HN 0.353 nan 8.380 nan 0.000 0.449 806 K N 1.563 122.067 120.400 0.172 0.000 2.439 806 K HA 0.431 4.760 4.320 0.014 0.000 0.260 806 K C -0.859 175.822 176.600 0.136 0.000 1.032 806 K CA -0.919 55.469 56.287 0.169 0.000 0.882 806 K CB 1.629 34.237 32.500 0.180 0.000 1.420 806 K HN 0.367 nan 8.250 nan 0.000 0.455 807 K N 1.239 121.654 120.400 0.025 0.000 2.164 807 K HA 0.480 4.809 4.320 0.014 0.000 0.258 807 K C -0.864 175.654 176.600 -0.137 0.000 0.951 807 K CA -0.597 55.590 56.287 -0.167 0.000 0.844 807 K CB 1.136 33.516 32.500 -0.200 0.000 1.099 807 K HN 0.305 nan 8.250 nan 0.000 0.435 808 L N 4.869 125.976 121.223 -0.193 0.000 2.322 808 L HA 0.512 4.861 4.340 0.014 0.000 0.281 808 L C -0.777 176.067 176.870 -0.043 0.000 1.014 808 L CA -0.853 53.910 54.840 -0.128 0.000 0.815 808 L CB 0.894 42.775 42.059 -0.296 0.000 1.247 808 L HN 0.422 nan 8.230 nan 0.000 0.421 809 L N 2.538 123.786 121.223 0.042 0.000 2.386 809 L HA 0.386 4.734 4.340 0.014 0.000 0.271 809 L C -0.005 176.895 176.870 0.049 0.000 0.993 809 L CA -0.698 54.165 54.840 0.039 0.000 0.819 809 L CB 2.396 44.454 42.059 -0.002 0.000 1.294 809 L HN 0.645 nan 8.230 nan 0.000 0.414 810 C N 2.518 121.831 119.300 0.021 0.000 2.531 810 C HA -0.027 4.441 4.460 0.014 0.000 0.401 810 C C 2.035 177.004 174.990 -0.034 0.000 1.473 810 C CA -0.136 58.865 59.018 -0.029 0.000 1.472 810 C CB -0.627 27.297 27.740 0.307 0.000 2.429 810 C HN 0.971 nan 8.230 nan 0.000 0.620 811 R N 3.516 123.952 120.500 -0.106 0.000 2.316 811 R HA -0.137 4.212 4.340 0.014 0.000 0.232 811 R C 1.953 178.170 176.300 -0.139 0.000 1.137 811 R CA 2.087 58.140 56.100 -0.079 0.000 1.012 811 R CB -0.156 30.122 30.300 -0.037 0.000 0.859 811 R HN 0.914 nan 8.270 nan 0.000 0.474 812 K N -1.042 119.243 120.400 -0.191 0.000 2.253 812 K HA -0.041 4.287 4.320 0.014 0.000 0.225 812 K C 1.948 178.485 176.600 -0.104 0.000 1.037 812 K CA 0.725 56.849 56.287 -0.272 0.000 0.928 812 K CB -0.381 31.803 32.500 -0.526 0.000 1.057 812 K HN 0.331 nan 8.250 nan 0.000 0.462 813 C N 1.470 120.754 119.300 -0.027 0.000 2.456 813 C HA 0.288 4.757 4.460 0.014 0.000 0.279 813 C C 0.629 175.633 174.990 0.023 0.000 1.427 813 C CA -0.008 59.017 59.018 0.011 0.000 1.778 813 C CB -0.497 27.276 27.740 0.054 0.000 1.842 813 C HN 0.602 nan 8.230 nan 0.000 0.531 814 K N -0.369 120.046 120.400 0.025 0.000 3.500 814 K HA -0.167 4.162 4.320 0.014 0.000 0.313 814 K C 0.493 177.120 176.600 0.045 0.000 1.338 814 K CA 1.098 57.396 56.287 0.019 0.000 0.963 814 K CB -2.394 30.105 32.500 -0.001 0.000 1.267 814 K HN 0.970 nan 8.250 nan 0.000 0.448 815 A N 1.096 123.971 122.820 0.091 0.000 2.466 815 A HA 0.285 4.614 4.320 0.014 0.000 0.238 815 A C 0.506 178.147 177.584 0.096 0.000 1.074 815 A CA -0.122 51.981 52.037 0.110 0.000 0.774 815 A CB 0.244 19.348 19.000 0.174 0.000 1.015 815 A HN 0.298 nan 8.150 nan 0.000 0.498 816 L N 2.814 124.077 121.223 0.067 0.000 2.363 816 L HA 0.479 4.827 4.340 0.014 0.000 0.286 816 L C 1.061 177.967 176.870 0.060 0.000 1.106 816 L CA 0.791 55.639 54.840 0.012 0.000 0.859 816 L CB 0.203 42.245 42.059 -0.028 0.000 1.223 816 L HN 0.760 nan 8.230 nan 0.000 0.446 817 A N 4.604 127.464 122.820 0.067 0.000 1.861 817 A HA 0.238 4.567 4.320 0.014 0.000 0.212 817 A C 0.940 178.675 177.584 0.251 0.000 1.199 817 A CA 0.993 53.136 52.037 0.177 0.000 0.613 817 A CB -0.440 18.623 19.000 0.106 0.000 0.846 817 A HN 0.951 nan 8.150 nan 0.000 0.446 818 C N -5.664 113.652 119.300 0.027 0.000 3.249 818 C HA 0.714 5.182 4.460 0.014 0.000 0.350 818 C C -1.266 173.557 174.990 -0.278 0.000 1.431 818 C CA -1.711 57.297 59.018 -0.017 0.000 1.209 818 C CB -0.189 27.584 27.740 0.054 0.000 1.546 818 C HN 0.397 nan 8.230 nan 0.000 0.450 819 Y N 0.581 120.867 120.300 -0.022 0.000 2.496 819 Y HA 0.512 5.070 4.550 0.012 0.000 0.331 819 Y C 2.032 177.860 175.900 -0.121 0.000 1.140 819 Y CA 0.383 58.454 58.100 -0.049 0.000 1.166 819 Y CB 1.881 40.333 38.460 -0.015 0.000 1.249 819 Y HN 0.894 nan 8.280 nan 0.000 0.479 820 T N -2.381 112.173 114.554 0.000 0.000 2.915 820 T HA -0.160 4.199 4.350 0.014 0.000 0.269 820 T C 1.821 176.478 174.700 -0.072 0.000 1.071 820 T CA 1.012 62.988 62.100 -0.205 0.000 1.132 820 T CB -0.389 68.250 68.868 -0.382 0.000 0.878 820 T HN 0.693 nan 8.240 nan 0.000 0.479 821 A N 1.685 124.523 122.820 0.029 0.000 2.225 821 A HA -0.031 4.298 4.320 0.014 0.000 0.215 821 A C 1.759 179.348 177.584 0.008 0.000 1.164 821 A CA 1.131 53.183 52.037 0.025 0.000 0.710 821 A CB -0.315 18.693 19.000 0.013 0.000 0.780 821 A HN 0.502 nan 8.150 nan 0.000 0.473 822 D N -0.943 119.457 120.400 -0.001 0.000 2.431 822 D HA 0.207 4.856 4.640 0.014 0.000 0.213 822 D C -0.333 175.918 176.300 -0.083 0.000 1.130 822 D CA 0.135 54.121 54.000 -0.024 0.000 0.834 822 D CB 0.768 41.575 40.800 0.012 0.000 0.985 822 D HN 0.130 nan 8.370 nan 0.000 0.504 823 V N 2.031 121.892 119.914 -0.088 0.000 2.509 823 V HA 0.319 4.447 4.120 0.014 0.000 0.284 823 V C 0.344 176.405 176.094 -0.055 0.000 1.047 823 V CA -0.372 61.864 62.300 -0.107 0.000 0.952 823 V CB 1.805 33.564 31.823 -0.107 0.000 0.988 823 V HN -0.068 nan 8.190 nan 0.000 0.469 824 R N 2.960 123.395 120.500 -0.108 0.000 2.686 824 R HA 0.628 4.977 4.340 0.014 0.000 0.286 824 R C -1.314 174.811 176.300 -0.292 0.000 0.969 824 R CA -0.721 55.308 56.100 -0.119 0.000 0.898 824 R CB 2.148 32.453 30.300 0.009 0.000 1.183 824 R HN 0.462 nan 8.270 nan 0.000 0.456 825 V N 3.930 123.603 119.914 -0.401 0.000 2.439 825 V HA 0.458 4.587 4.120 0.014 0.000 0.282 825 V C 0.660 176.483 176.094 -0.451 0.000 1.039 825 V CA -0.617 61.263 62.300 -0.701 0.000 0.913 825 V CB 1.489 32.822 31.823 -0.817 0.000 0.983 825 V HN 0.555 nan 8.190 nan 0.000 0.460 826 I N 4.210 124.469 120.570 -0.517 0.000 2.328 826 I HA 0.378 4.557 4.170 0.014 0.000 0.287 826 I C 0.236 176.110 176.117 -0.406 0.000 1.012 826 I CA -0.196 60.784 61.300 -0.534 0.000 1.195 826 I CB 1.019 38.517 38.000 -0.837 0.000 1.350 826 I HN 0.748 nan 8.210 nan 0.000 0.464 827 E N 5.488 125.517 120.200 -0.285 0.000 2.442 827 E HA -0.241 4.118 4.350 0.014 0.000 0.256 827 E C 0.497 177.002 176.600 -0.158 0.000 1.095 827 E CA 0.902 57.190 56.400 -0.187 0.000 0.747 827 E CB -1.374 28.182 29.700 -0.241 0.000 1.310 827 E HN 0.924 nan 8.360 nan 0.000 0.396 828 E N -2.862 117.214 120.200 -0.208 0.000 4.976 828 E HA -0.372 3.987 4.350 0.014 0.000 0.222 828 E C 1.083 177.536 176.600 -0.246 0.000 0.944 828 E CA 2.192 58.465 56.400 -0.210 0.000 1.778 828 E CB -1.687 27.936 29.700 -0.128 0.000 1.790 828 E HN 0.735 nan 8.360 nan 0.000 0.404 829 C N -0.394 118.801 119.300 -0.173 0.000 3.386 829 C HA 0.468 4.936 4.460 0.014 0.000 0.279 829 C C 0.095 174.928 174.990 -0.261 0.000 1.508 829 C CA -0.603 58.323 59.018 -0.152 0.000 1.801 829 C CB -0.607 27.083 27.740 -0.083 0.000 2.798 829 C HN 0.232 nan 8.230 nan 0.000 0.605 830 H N 0.249 119.043 119.070 -0.460 0.000 2.505 830 H HA 0.591 5.156 4.556 0.014 0.000 0.338 830 H C -1.305 173.635 175.328 -0.647 0.000 1.057 830 H CA -0.036 55.797 56.048 -0.359 0.000 1.202 830 H CB 0.580 30.197 29.762 -0.243 0.000 1.466 830 H HN 0.335 nan 8.280 nan 0.000 0.499 831 Y N 1.128 121.139 120.300 -0.481 0.000 2.330 831 Y HA 0.452 5.010 4.550 0.014 0.000 0.336 831 Y C 0.860 176.529 175.900 -0.385 0.000 1.036 831 Y CA -0.496 57.247 58.100 -0.596 0.000 1.125 831 Y CB 1.877 39.608 38.460 -1.216 0.000 1.194 831 Y HN 0.534 nan 8.280 nan 0.000 0.469 832 T N 2.169 116.559 114.554 -0.274 0.000 2.926 832 T HA 0.807 5.165 4.350 0.014 0.000 0.289 832 T C -1.434 173.097 174.700 -0.283 0.000 1.054 832 T CA -0.605 61.335 62.100 -0.267 0.000 1.015 832 T CB 0.997 69.696 68.868 -0.281 0.000 1.167 832 T HN 0.331 nan 8.240 nan 0.000 0.526 833 V N 3.580 123.287 119.914 -0.344 0.000 2.588 833 V HA 0.522 4.651 4.120 0.014 0.000 0.304 833 V C -0.263 175.740 176.094 -0.152 0.000 1.042 833 V CA -0.869 61.174 62.300 -0.429 0.000 0.877 833 V CB 1.571 32.674 31.823 -1.199 0.000 0.996 833 V HN 0.764 nan 8.190 nan 0.000 0.425 834 L N 3.609 124.792 121.223 -0.066 0.000 2.379 834 L HA 0.908 5.257 4.340 0.014 0.000 0.269 834 L C 0.811 177.745 176.870 0.108 0.000 1.084 834 L CA 0.043 54.904 54.840 0.035 0.000 0.802 834 L CB 1.339 43.400 42.059 0.002 0.000 1.175 834 L HN 0.975 nan 8.230 nan 0.000 0.448 835 G N 1.301 110.188 108.800 0.146 0.000 2.675 835 G HA2 -0.163 3.806 3.960 0.014 0.000 0.686 835 G HA3 -0.163 3.806 3.960 0.014 0.000 0.686 835 G C -0.144 174.903 174.900 0.245 0.000 1.215 835 G CA -0.463 44.742 45.100 0.175 0.000 0.777 835 G HN 0.691 nan 8.290 nan 0.000 0.638 836 D N 0.576 121.093 120.400 0.194 0.000 2.123 836 D HA -0.008 4.640 4.640 0.014 0.000 0.200 836 D C 2.867 179.291 176.300 0.206 0.000 0.976 836 D CA 1.739 55.852 54.000 0.189 0.000 0.831 836 D CB -0.309 40.567 40.800 0.128 0.000 0.974 836 D HN 0.900 nan 8.370 nan 0.000 0.469 837 A N 1.333 124.271 122.820 0.197 0.000 1.906 837 A HA -0.289 4.040 4.320 0.014 0.000 0.222 837 A C 2.124 179.866 177.584 0.263 0.000 1.282 837 A CA 1.955 54.115 52.037 0.205 0.000 0.675 837 A CB -1.375 17.754 19.000 0.216 0.000 0.838 837 A HN 0.333 nan 8.150 nan 0.000 0.469 838 F N 0.660 120.734 119.950 0.206 0.000 2.186 838 F HA -0.105 4.430 4.527 0.013 0.000 0.299 838 F C 2.112 178.186 175.800 0.457 0.000 1.090 838 F CA 2.056 60.223 58.000 0.279 0.000 1.307 838 F CB -0.215 38.913 39.000 0.212 0.000 1.019 838 F HN 0.194 nan 8.300 nan 0.000 0.489 839 K N 0.181 120.803 120.400 0.370 0.000 2.103 839 K HA -0.198 4.131 4.320 0.014 0.000 0.207 839 K C 1.922 178.445 176.600 -0.128 0.000 1.048 839 K CA 1.820 58.293 56.287 0.310 0.000 0.930 839 K CB -0.306 32.358 32.500 0.273 0.000 0.716 839 K HN 0.410 nan 8.250 nan 0.000 0.444 840 E N -0.017 120.168 120.200 -0.025 0.000 2.268 840 E HA -0.128 4.230 4.350 0.014 0.000 0.195 840 E C 1.408 177.969 176.600 -0.065 0.000 0.995 840 E CA 0.653 57.009 56.400 -0.074 0.000 0.836 840 E CB 0.001 29.704 29.700 0.005 0.000 0.763 840 E HN 0.335 nan 8.360 nan 0.000 0.491 841 C N 0.816 120.127 119.300 0.019 0.000 2.573 841 C HA 0.120 4.588 4.460 0.014 0.000 0.273 841 C C 0.423 175.531 174.990 0.197 0.000 1.346 841 C CA -0.458 58.649 59.018 0.148 0.000 1.702 841 C CB -1.999 25.893 27.740 0.255 0.000 1.751 841 C HN 0.264 nan 8.230 nan 0.000 0.583 842 F N -1.038 118.827 119.950 -0.141 0.000 2.685 842 F HA 0.794 5.329 4.527 0.014 0.000 0.315 842 F C -1.018 174.693 175.800 -0.148 0.000 1.126 842 F CA -1.551 56.288 58.000 -0.268 0.000 0.950 842 F CB 0.918 39.788 39.000 -0.218 0.000 1.360 842 F HN -0.196 nan 8.300 nan 0.000 0.469 843 V N -0.154 119.701 119.914 -0.099 0.000 2.925 843 V HA 0.907 5.035 4.120 0.014 0.000 0.311 843 V C -0.600 175.608 176.094 0.190 0.000 1.104 843 V CA -0.399 61.847 62.300 -0.090 0.000 0.954 843 V CB 0.811 32.606 31.823 -0.046 0.000 1.022 843 V HN 1.320 nan 8.190 nan 0.000 0.427 844 S N 2.646 118.437 115.700 0.151 0.000 2.648 844 S HA 0.896 5.374 4.470 0.014 0.000 0.305 844 S C -0.591 174.129 174.600 0.201 0.000 1.094 844 S CA -0.946 57.374 58.200 0.201 0.000 0.983 844 S CB 2.377 65.694 63.200 0.195 0.000 1.101 844 S HN 1.035 nan 8.310 nan 0.000 0.514 845 R N 1.082 121.732 120.500 0.251 0.000 2.508 845 R HA 0.373 4.722 4.340 0.014 0.000 0.283 845 R C -2.952 173.570 176.300 0.370 0.000 1.120 845 R CA -1.874 54.396 56.100 0.285 0.000 0.958 845 R CB 1.994 32.441 30.300 0.246 0.000 1.215 845 R HN 0.523 nan 8.270 nan 0.000 0.427 846 P HA -0.052 nan 4.420 nan 0.000 0.232 846 P C -0.740 176.679 177.300 0.199 0.000 1.606 846 P CA 0.258 63.474 63.100 0.193 0.000 1.105 846 P CB -0.101 31.651 31.700 0.087 0.000 1.919 847 H N 1.558 120.681 119.070 0.090 0.000 2.539 847 H HA 0.224 4.789 4.556 0.015 0.000 0.293 847 H C -1.613 173.750 175.328 0.059 0.000 1.156 847 H CA -1.853 54.246 56.048 0.085 0.000 1.012 847 H CB -0.378 29.466 29.762 0.138 0.000 1.600 847 H HN 0.415 nan 8.280 nan 0.000 0.538 848 P HA -0.022 nan 4.420 nan 0.000 0.273 848 P C 1.193 178.493 177.300 0.001 0.000 1.250 848 P CA -0.344 62.774 63.100 0.030 0.000 0.793 848 P CB 1.855 33.552 31.700 -0.004 0.000 1.011 849 K N 0.668 121.042 120.400 -0.043 0.000 1.984 849 K HA 0.009 4.338 4.320 0.014 0.000 0.209 849 K C -0.999 175.579 176.600 -0.038 0.000 1.046 849 K CA 1.583 57.848 56.287 -0.036 0.000 0.934 849 K CB -1.667 30.795 32.500 -0.063 0.000 0.717 849 K HN 0.550 nan 8.250 nan 0.000 0.438 850 P HA 0.326 nan 4.420 nan 0.000 0.217 850 P C -1.163 176.071 177.300 -0.110 0.000 1.793 850 P CA -0.292 62.748 63.100 -0.100 0.000 1.236 850 P CB 0.816 32.472 31.700 -0.073 0.000 1.614 851 K N 2.265 122.585 120.400 -0.134 0.000 2.836 851 K HA 0.040 4.369 4.320 0.014 0.000 0.236 851 K C 0.198 176.728 176.600 -0.116 0.000 1.015 851 K CA -0.014 56.218 56.287 -0.093 0.000 1.194 851 K CB -0.175 32.294 32.500 -0.051 0.000 1.002 851 K HN 0.504 nan 8.250 nan 0.000 0.479 852 Q N -1.251 118.454 119.800 -0.158 0.000 0.407 852 Q HA -0.218 4.131 4.340 0.014 0.000 0.313 852 Q C -0.485 175.438 176.000 -0.128 0.000 1.086 852 Q CA 0.820 56.567 55.803 -0.093 0.000 0.270 852 Q CB -0.573 28.176 28.738 0.018 0.000 5.580 852 Q HN 0.291 nan 8.270 nan 0.000 0.313 853 F N -1.592 118.438 119.950 0.133 0.000 2.678 853 F HA 0.221 4.756 4.527 0.014 0.000 0.308 853 F C 0.939 176.758 175.800 0.032 0.000 1.118 853 F CA -0.247 57.836 58.000 0.137 0.000 0.959 853 F CB 1.762 40.969 39.000 0.346 0.000 1.305 853 F HN 0.655 nan 8.300 nan 0.000 0.443 854 S N 1.051 116.837 115.700 0.142 0.000 2.426 854 S HA -0.201 4.277 4.470 0.014 0.000 0.220 854 S C 1.696 176.237 174.600 -0.098 0.000 1.040 854 S CA 2.258 60.446 58.200 -0.020 0.000 1.094 854 S CB -0.484 62.662 63.200 -0.090 0.000 1.072 854 S HN 0.685 nan 8.310 nan 0.000 0.415 855 S N 1.272 116.772 115.700 -0.333 0.000 2.679 855 S HA 0.449 4.928 4.470 0.014 0.000 0.233 855 S C 0.099 174.626 174.600 -0.122 0.000 0.951 855 S CA -0.583 57.447 58.200 -0.282 0.000 0.973 855 S CB -1.115 61.868 63.200 -0.360 0.000 0.778 855 S HN 0.733 nan 8.310 nan 0.000 0.477 856 F N -2.117 117.883 119.950 0.083 0.000 2.829 856 F HA 0.511 5.047 4.527 0.015 0.000 0.319 856 F C -1.272 174.639 175.800 0.184 0.000 1.153 856 F CA -1.349 56.725 58.000 0.124 0.000 0.912 856 F CB 0.645 39.727 39.000 0.135 0.000 1.292 856 F HN 0.026 nan 8.300 nan 0.000 0.447 857 E N 2.845 123.297 120.200 0.420 0.000 2.109 857 E HA 0.221 4.580 4.350 0.014 0.000 0.278 857 E C -1.080 175.605 176.600 0.142 0.000 0.954 857 E CA -0.835 55.719 56.400 0.256 0.000 0.779 857 E CB 1.503 31.288 29.700 0.143 0.000 1.093 857 E HN 0.630 nan 8.360 nan 0.000 0.401 858 K N 4.363 124.857 120.400 0.156 0.000 2.350 858 K HA 0.116 4.444 4.320 0.014 0.000 0.279 858 K C 0.402 177.034 176.600 0.053 0.000 1.027 858 K CA 0.033 56.371 56.287 0.085 0.000 0.969 858 K CB 0.729 33.289 32.500 0.099 0.000 0.954 858 K HN 0.585 nan 8.250 nan 0.000 0.474 859 R N 2.133 122.674 120.500 0.069 0.000 2.194 859 R HA 0.239 4.588 4.340 0.014 0.000 0.194 859 R C 0.007 176.356 176.300 0.082 0.000 0.985 859 R CA 0.424 56.565 56.100 0.067 0.000 1.104 859 R CB 0.863 31.205 30.300 0.070 0.000 1.092 859 R HN 0.688 nan 8.270 nan 0.000 0.555 860 A N 0.453 123.340 122.820 0.112 0.000 2.765 860 A HA 0.618 4.947 4.320 0.014 0.000 0.305 860 A C -1.497 176.156 177.584 0.115 0.000 1.229 860 A CA -0.618 51.502 52.037 0.139 0.000 0.653 860 A CB 1.230 20.313 19.000 0.137 0.000 1.375 860 A HN -0.015 nan 8.150 nan 0.000 0.540 861 K N -0.093 120.346 120.400 0.065 0.000 2.328 861 K HA 0.721 5.049 4.320 0.014 0.000 0.246 861 K C -1.282 175.035 176.600 -0.471 0.000 0.955 861 K CA -0.458 55.726 56.287 -0.172 0.000 0.817 861 K CB 2.222 34.628 32.500 -0.156 0.000 1.208 861 K HN 0.666 nan 8.250 nan 0.000 0.432 862 I N -0.911 119.233 120.570 -0.710 0.000 2.569 862 I HA 0.625 4.803 4.170 0.014 0.000 0.296 862 I C -1.116 174.385 176.117 -1.026 0.000 1.028 862 I CA -0.874 60.067 61.300 -0.597 0.000 1.082 862 I CB 1.109 39.055 38.000 -0.090 0.000 1.264 862 I HN 0.365 nan 8.210 nan 0.000 0.429 863 F N 2.986 122.833 119.950 -0.171 0.000 2.650 863 F HA 0.508 5.043 4.527 0.014 0.000 0.320 863 F C 0.197 175.446 175.800 -0.919 0.000 1.091 863 F CA -1.183 56.491 58.000 -0.544 0.000 0.962 863 F CB 0.831 39.635 39.000 -0.326 0.000 1.363 863 F HN 0.592 nan 8.300 nan 0.000 0.482 864 C N 1.749 120.392 119.300 -1.095 0.000 2.611 864 C HA 0.403 4.871 4.460 0.014 0.000 0.416 864 C C 1.618 176.387 174.990 -0.368 0.000 1.366 864 C CA 0.175 58.604 59.018 -0.981 0.000 1.761 864 C CB -0.736 26.813 27.740 -0.319 0.000 2.619 864 C HN 0.909 nan 8.230 nan 0.000 0.606 865 A N 5.946 128.618 122.820 -0.248 0.000 2.235 865 A HA 0.121 4.450 4.320 0.014 0.000 0.208 865 A C 1.077 178.618 177.584 -0.071 0.000 1.172 865 A CA 0.417 52.377 52.037 -0.128 0.000 0.786 865 A CB -0.226 18.709 19.000 -0.109 0.000 0.804 865 A HN 0.899 nan 8.150 nan 0.000 0.479 866 R N 0.303 120.773 120.500 -0.051 0.000 2.216 866 R HA 0.209 4.558 4.340 0.014 0.000 0.332 866 R C 0.514 176.790 176.300 -0.040 0.000 1.056 866 R CA -0.304 55.782 56.100 -0.023 0.000 0.901 866 R CB 0.465 30.773 30.300 0.013 0.000 1.039 866 R HN 0.479 nan 8.270 nan 0.000 0.456 867 Q N 1.377 121.153 119.800 -0.039 0.000 2.388 867 Q HA -0.308 4.040 4.340 0.014 0.000 0.216 867 Q C 0.511 176.482 176.000 -0.048 0.000 0.997 867 Q CA 1.981 57.756 55.803 -0.046 0.000 0.923 867 Q CB -0.036 28.681 28.738 -0.035 0.000 0.922 867 Q HN 0.556 nan 8.270 nan 0.000 0.435 868 N N -0.963 117.715 118.700 -0.037 0.000 2.517 868 N HA -0.032 4.717 4.740 0.014 0.000 0.202 868 N C 1.460 176.948 175.510 -0.037 0.000 1.042 868 N CA 0.585 53.614 53.050 -0.035 0.000 0.952 868 N CB -0.879 37.593 38.487 -0.024 0.000 1.211 868 N HN 0.096 nan 8.380 nan 0.000 0.458 869 C N 0.930 120.216 119.300 -0.023 0.000 2.382 869 C HA -0.134 4.335 4.460 0.014 0.000 0.281 869 C C 0.911 175.893 174.990 -0.013 0.000 1.191 869 C CA 1.568 60.581 59.018 -0.008 0.000 1.772 869 C CB -1.257 26.504 27.740 0.034 0.000 2.013 869 C HN 0.604 nan 8.230 nan 0.000 0.437 870 S N 0.321 115.992 115.700 -0.048 0.000 3.521 870 S HA -0.235 4.243 4.470 0.014 0.000 0.362 870 S C -0.099 174.503 174.600 0.003 0.000 1.044 870 S CA 0.953 59.097 58.200 -0.092 0.000 1.091 870 S CB -1.789 61.310 63.200 -0.169 0.000 0.908 870 S HN 0.885 nan 8.310 nan 0.000 0.473 871 H N 1.679 120.704 119.070 -0.075 0.000 2.671 871 H HA 0.464 5.029 4.556 0.014 0.000 0.372 871 H C 0.101 175.483 175.328 0.089 0.000 1.227 871 H CA -0.045 56.019 56.048 0.028 0.000 1.426 871 H CB 0.529 30.361 29.762 0.116 0.000 1.480 871 H HN 0.338 nan 8.280 nan 0.000 0.611 872 D N 1.950 122.228 120.400 -0.204 0.000 2.295 872 D HA 0.046 4.695 4.640 0.014 0.000 0.248 872 D C -0.192 176.079 176.300 -0.048 0.000 1.154 872 D CA -0.224 53.737 54.000 -0.066 0.000 0.857 872 D CB 0.279 41.053 40.800 -0.043 0.000 1.117 872 D HN 0.410 nan 8.370 nan 0.000 0.468 873 W N 3.179 124.349 121.300 -0.216 0.000 2.893 873 W HA 0.446 5.114 4.660 0.012 0.000 0.253 873 W C 0.991 177.540 176.519 0.049 0.000 1.171 873 W CA 0.425 57.717 57.345 -0.089 0.000 1.480 873 W CB -0.071 29.437 29.460 0.079 0.000 0.963 873 W HN 0.579 nan 8.180 nan 0.000 0.637 874 G N -0.002 108.892 108.800 0.155 0.000 2.360 874 G HA2 0.352 4.320 3.960 0.014 0.000 0.276 874 G HA3 0.352 4.320 3.960 0.014 0.000 0.276 874 G C -1.486 173.412 174.900 -0.003 0.000 1.256 874 G CA -0.451 44.713 45.100 0.107 0.000 0.890 874 G HN 0.030 nan 8.290 nan 0.000 0.486 875 I N -2.802 117.785 120.570 0.028 0.000 2.910 875 I HA 0.753 4.932 4.170 0.014 0.000 0.310 875 I C -0.793 175.321 176.117 -0.004 0.000 1.043 875 I CA -1.099 60.218 61.300 0.028 0.000 1.053 875 I CB 2.500 40.567 38.000 0.111 0.000 1.242 875 I HN 0.523 nan 8.210 nan 0.000 0.452 876 H N 4.272 123.320 119.070 -0.036 0.000 2.645 876 H HA 0.445 5.009 4.556 0.014 0.000 0.257 876 H C -0.662 174.630 175.328 -0.061 0.000 1.269 876 H CA -0.408 55.625 56.048 -0.025 0.000 1.409 876 H CB 0.889 30.694 29.762 0.072 0.000 1.434 876 H HN 0.661 nan 8.280 nan 0.000 0.505 877 V N 1.860 121.698 119.914 -0.127 0.000 3.653 877 V HA 0.410 4.539 4.120 0.014 0.000 0.282 877 V C 0.303 176.388 176.094 -0.015 0.000 0.993 877 V CA -0.819 61.362 62.300 -0.198 0.000 0.986 877 V CB 1.030 32.355 31.823 -0.829 0.000 1.249 877 V HN 0.564 nan 8.190 nan 0.000 0.423 878 K N 0.448 120.854 120.400 0.010 0.000 2.575 878 K HA 0.339 4.667 4.320 0.014 0.000 0.236 878 K C -1.808 174.902 176.600 0.183 0.000 0.976 878 K CA -0.606 55.751 56.287 0.116 0.000 0.985 878 K CB 0.895 33.455 32.500 0.101 0.000 1.198 878 K HN 0.798 nan 8.250 nan 0.000 0.464 879 Y N 4.898 125.243 120.300 0.074 0.000 2.313 879 Y HA 0.152 4.711 4.550 0.014 0.000 0.332 879 Y C 0.681 176.686 175.900 0.176 0.000 1.071 879 Y CA 0.348 58.515 58.100 0.111 0.000 1.169 879 Y CB 0.762 39.212 38.460 -0.018 0.000 1.192 879 Y HN 0.846 nan 8.280 nan 0.000 0.487 880 K N 1.223 121.381 120.400 -0.402 0.000 3.138 880 K HA -0.400 3.928 4.320 0.014 0.000 0.187 880 K C 0.985 177.478 176.600 -0.178 0.000 0.767 880 K CA 2.582 58.677 56.287 -0.319 0.000 0.521 880 K CB -1.459 30.827 32.500 -0.356 0.000 0.757 880 K HN 0.693 nan 8.250 nan 0.000 0.792 881 T N 0.660 115.028 114.554 -0.310 0.000 3.129 881 T HA 0.372 4.730 4.350 0.014 0.000 0.267 881 T C -0.559 173.791 174.700 -0.583 0.000 1.018 881 T CA -0.397 61.417 62.100 -0.477 0.000 0.903 881 T CB -0.001 68.505 68.868 -0.603 0.000 1.067 881 T HN 0.214 nan 8.240 nan 0.000 0.549 882 F N 1.695 121.711 119.950 0.110 0.000 2.541 882 F HA 0.675 5.211 4.527 0.014 0.000 0.331 882 F C -0.254 175.629 175.800 0.139 0.000 1.057 882 F CA -1.459 56.632 58.000 0.152 0.000 0.975 882 F CB 1.284 40.423 39.000 0.233 0.000 1.246 882 F HN -0.066 nan 8.300 nan 0.000 0.484 883 E N 2.809 123.230 120.200 0.368 0.000 2.141 883 E HA 0.572 4.930 4.350 0.014 0.000 0.259 883 E C -0.720 176.119 176.600 0.399 0.000 0.883 883 E CA -0.419 56.190 56.400 0.348 0.000 0.744 883 E CB 1.240 31.119 29.700 0.298 0.000 1.150 883 E HN 0.599 nan 8.360 nan 0.000 0.420 884 I N -1.625 119.012 120.570 0.113 0.000 3.174 884 I HA 0.795 4.973 4.170 0.014 0.000 0.313 884 I C -2.796 172.795 176.117 -0.877 0.000 1.155 884 I CA -3.016 58.130 61.300 -0.256 0.000 0.977 884 I CB 3.264 41.176 38.000 -0.146 0.000 1.248 884 I HN 0.133 nan 8.210 nan 0.000 0.453 885 P HA 0.405 nan 4.420 nan 0.000 0.301 885 P C -1.068 176.059 177.300 -0.289 0.000 1.337 885 P CA -0.462 62.314 63.100 -0.539 0.000 0.889 885 P CB 2.531 33.995 31.700 -0.393 0.000 1.050 886 V N 4.580 124.375 119.914 -0.199 0.000 2.732 886 V HA 0.575 4.704 4.120 0.014 0.000 0.310 886 V C 0.669 176.783 176.094 0.033 0.000 1.053 886 V CA -0.823 61.425 62.300 -0.087 0.000 0.957 886 V CB 1.672 33.481 31.823 -0.023 0.000 1.018 886 V HN 0.497 nan 8.190 nan 0.000 0.452 887 I N -0.239 120.406 120.570 0.125 0.000 2.647 887 I HA 0.647 4.826 4.170 0.014 0.000 0.295 887 I C -0.650 175.732 176.117 0.441 0.000 1.078 887 I CA -1.027 60.442 61.300 0.281 0.000 1.048 887 I CB 2.228 40.355 38.000 0.211 0.000 1.239 887 I HN 0.452 nan 8.210 nan 0.000 0.421 888 K N 4.682 125.324 120.400 0.403 0.000 2.258 888 K HA 0.344 4.673 4.320 0.014 0.000 0.284 888 K C 0.587 177.322 176.600 0.226 0.000 1.051 888 K CA -0.392 56.080 56.287 0.308 0.000 0.923 888 K CB 2.588 35.198 32.500 0.183 0.000 1.046 888 K HN 0.698 nan 8.250 nan 0.000 0.474 889 I N 3.289 123.715 120.570 -0.240 0.000 2.163 889 I HA -0.306 3.873 4.170 0.014 0.000 0.240 889 I C 2.215 178.278 176.117 -0.090 0.000 1.081 889 I CA 1.586 62.551 61.300 -0.558 0.000 1.353 889 I CB 0.006 37.101 38.000 -1.509 0.000 1.054 889 I HN 0.790 nan 8.210 nan 0.000 0.407 890 E N 0.656 120.790 120.200 -0.109 0.000 2.271 890 E HA -0.331 4.027 4.350 0.014 0.000 0.209 890 E C 1.610 178.219 176.600 0.015 0.000 1.046 890 E CA 1.759 58.144 56.400 -0.026 0.000 0.840 890 E CB -0.854 28.841 29.700 -0.007 0.000 0.738 890 E HN 0.617 nan 8.360 nan 0.000 0.470 891 S N -0.659 115.055 115.700 0.023 0.000 2.803 891 S HA 0.208 4.687 4.470 0.014 0.000 0.228 891 S C -0.141 174.175 174.600 -0.473 0.000 0.953 891 S CA -0.656 57.476 58.200 -0.113 0.000 0.983 891 S CB -0.467 62.605 63.200 -0.213 0.000 0.784 891 S HN 0.250 nan 8.310 nan 0.000 0.498 892 F N -0.671 119.218 119.950 -0.101 0.000 2.692 892 F HA 0.674 5.209 4.527 0.013 0.000 0.320 892 F C -0.741 174.969 175.800 -0.150 0.000 1.123 892 F CA -1.258 56.641 58.000 -0.168 0.000 0.961 892 F CB 1.920 40.760 39.000 -0.267 0.000 1.383 892 F HN -0.186 nan 8.300 nan 0.000 0.483 893 V N 2.003 121.953 119.914 0.060 0.000 2.525 893 V HA 0.509 4.638 4.120 0.014 0.000 0.299 893 V C -0.908 175.152 176.094 -0.057 0.000 1.034 893 V CA -0.985 61.287 62.300 -0.047 0.000 0.863 893 V CB 1.611 33.397 31.823 -0.062 0.000 0.999 893 V HN 0.633 nan 8.190 nan 0.000 0.423 894 V N 2.102 121.941 119.914 -0.124 0.000 2.439 894 V HA 0.732 4.861 4.120 0.014 0.000 0.282 894 V C -0.290 175.741 176.094 -0.105 0.000 1.039 894 V CA -0.074 62.154 62.300 -0.120 0.000 0.913 894 V CB 1.490 33.185 31.823 -0.214 0.000 0.983 894 V HN 1.050 nan 8.190 nan 0.000 0.460 895 E N 3.360 123.525 120.200 -0.059 0.000 2.199 895 E HA 0.374 4.733 4.350 0.014 0.000 0.269 895 E C -1.066 175.537 176.600 0.005 0.000 0.899 895 E CA -0.781 55.597 56.400 -0.037 0.000 0.772 895 E CB 1.879 31.561 29.700 -0.031 0.000 1.155 895 E HN 0.960 nan 8.360 nan 0.000 0.408 896 D N 3.330 123.738 120.400 0.013 0.000 2.345 896 D HA 0.076 4.725 4.640 0.014 0.000 0.247 896 D C 1.099 177.430 176.300 0.053 0.000 1.108 896 D CA 0.065 54.092 54.000 0.046 0.000 0.894 896 D CB 0.851 41.673 40.800 0.037 0.000 1.203 896 D HN 0.511 nan 8.370 nan 0.000 0.430 897 I N 2.507 123.125 120.570 0.081 0.000 2.202 897 I HA -0.184 3.994 4.170 0.014 0.000 0.242 897 I C 2.078 178.232 176.117 0.062 0.000 1.091 897 I CA 0.971 62.325 61.300 0.091 0.000 1.368 897 I CB -0.305 37.769 38.000 0.124 0.000 1.058 897 I HN 0.522 nan 8.210 nan 0.000 0.410 898 A N 1.189 124.039 122.820 0.051 0.000 1.819 898 A HA -0.209 4.120 4.320 0.014 0.000 0.215 898 A C 2.432 180.032 177.584 0.028 0.000 1.226 898 A CA 2.473 54.532 52.037 0.037 0.000 0.608 898 A CB -1.419 17.601 19.000 0.033 0.000 0.877 898 A HN 0.456 nan 8.150 nan 0.000 0.452 899 T N -3.105 111.463 114.554 0.023 0.000 2.849 899 T HA 0.223 4.581 4.350 0.014 0.000 0.270 899 T C 1.552 176.257 174.700 0.009 0.000 1.066 899 T CA 1.575 63.683 62.100 0.014 0.000 1.130 899 T CB -0.797 68.077 68.868 0.010 0.000 0.864 899 T HN 2.037 nan 8.240 nan 0.000 0.481 900 G N 0.543 109.350 108.800 0.012 0.000 2.147 900 G HA2 -0.209 3.760 3.960 0.014 0.000 0.244 900 G HA3 -0.209 3.760 3.960 0.014 0.000 0.244 900 G C 0.178 175.071 174.900 -0.011 0.000 1.005 900 G CA 0.202 45.304 45.100 0.004 0.000 0.713 900 G HN 1.121 nan 8.290 nan 0.000 0.515 901 V N -0.474 119.431 119.914 -0.015 0.000 2.834 901 V HA 0.722 4.851 4.120 0.014 0.000 0.301 901 V C 0.256 176.318 176.094 -0.052 0.000 1.066 901 V CA -0.068 62.212 62.300 -0.033 0.000 1.052 901 V CB 1.453 33.257 31.823 -0.031 0.000 1.021 901 V HN 0.466 nan 8.190 nan 0.000 0.480 902 Q N 2.991 122.745 119.800 -0.077 0.000 2.413 902 Q HA 0.670 5.018 4.340 0.014 0.000 0.276 902 Q C -0.994 174.903 176.000 -0.172 0.000 1.099 902 Q CA -0.701 55.034 55.803 -0.113 0.000 0.814 902 Q CB 2.416 31.095 28.738 -0.099 0.000 1.379 902 Q HN 0.924 nan 8.270 nan 0.000 0.436 903 T N -1.319 113.079 114.554 -0.260 0.000 2.900 903 T HA 0.687 5.045 4.350 0.014 0.000 0.295 903 T C -0.714 173.662 174.700 -0.539 0.000 1.044 903 T CA -0.826 61.017 62.100 -0.430 0.000 0.995 903 T CB 0.811 69.334 68.868 -0.576 0.000 1.072 903 T HN 0.409 nan 8.240 nan 0.000 0.473 904 L N 2.896 123.781 121.223 -0.563 0.000 2.318 904 L HA 0.483 4.832 4.340 0.014 0.000 0.277 904 L C -1.160 175.423 176.870 -0.479 0.000 1.008 904 L CA -0.990 53.592 54.840 -0.431 0.000 0.846 904 L CB 0.626 42.544 42.059 -0.235 0.000 1.220 904 L HN 0.684 nan 8.230 nan 0.000 0.423 905 Y N 0.519 120.699 120.300 -0.200 0.000 2.376 905 Y HA 0.266 4.824 4.550 0.014 0.000 0.325 905 Y C 1.279 177.083 175.900 -0.159 0.000 1.199 905 Y CA -0.493 57.496 58.100 -0.184 0.000 1.206 905 Y CB 1.908 40.215 38.460 -0.255 0.000 1.229 905 Y HN 0.586 nan 8.280 nan 0.000 0.480 906 S N -0.802 114.932 115.700 0.057 0.000 2.604 906 S HA 0.367 4.845 4.470 0.014 0.000 0.235 906 S C -0.159 174.436 174.600 -0.008 0.000 1.043 906 S CA -0.402 57.801 58.200 0.005 0.000 0.997 906 S CB 0.276 63.485 63.200 0.014 0.000 0.956 906 S HN 0.541 nan 8.310 nan 0.000 0.535 907 K N 0.343 120.746 120.400 0.006 0.000 2.565 907 K HA 0.233 4.562 4.320 0.014 0.000 0.249 907 K C -0.969 175.635 176.600 0.007 0.000 0.958 907 K CA -0.552 55.744 56.287 0.016 0.000 0.806 907 K CB 1.228 33.764 32.500 0.061 0.000 1.194 907 K HN 0.140 nan 8.250 nan 0.000 0.434 908 W N 2.981 124.222 121.300 -0.098 0.000 2.331 908 W HA -0.250 4.418 4.660 0.013 0.000 0.291 908 W C 2.098 178.526 176.519 -0.152 0.000 1.214 908 W CA 1.466 58.678 57.345 -0.220 0.000 1.228 908 W CB -0.060 29.092 29.460 -0.514 0.000 1.135 908 W HN 0.648 nan 8.180 nan 0.000 0.537 909 K N 0.174 120.661 120.400 0.144 0.000 2.293 909 K HA -0.226 4.102 4.320 0.014 0.000 0.204 909 K C 0.801 177.425 176.600 0.040 0.000 1.045 909 K CA 2.126 58.449 56.287 0.060 0.000 0.933 909 K CB -0.476 32.061 32.500 0.062 0.000 0.736 909 K HN 0.158 nan 8.250 nan 0.000 0.463 910 D N -0.300 120.159 120.400 0.097 0.000 2.389 910 D HA -0.017 4.632 4.640 0.014 0.000 0.206 910 D C -0.197 176.264 176.300 0.268 0.000 1.055 910 D CA -0.035 54.101 54.000 0.227 0.000 0.856 910 D CB 0.048 40.999 40.800 0.251 0.000 0.957 910 D HN 0.131 nan 8.370 nan 0.000 0.509 911 F N 2.984 122.758 119.950 -0.295 0.000 2.404 911 F HA 0.189 4.724 4.527 0.013 0.000 0.359 911 F C -0.386 175.409 175.800 -0.008 0.000 1.134 911 F CA -1.146 56.566 58.000 -0.481 0.000 1.160 911 F CB -0.308 38.203 39.000 -0.815 0.000 1.186 911 F HN -0.176 nan 8.300 nan 0.000 0.526 912 H N 7.987 127.268 119.070 0.351 0.000 2.908 912 H HA 0.322 4.886 4.556 0.014 0.000 0.269 912 H C -0.555 174.851 175.328 0.130 0.000 1.303 912 H CA -0.228 55.877 56.048 0.095 0.000 1.341 912 H CB -0.320 29.500 29.762 0.097 0.000 1.519 912 H HN 0.449 nan 8.280 nan 0.000 0.505 913 F N -1.529 118.338 119.950 -0.138 0.000 2.640 913 F HA 0.450 4.987 4.527 0.016 0.000 0.324 913 F C 0.156 175.873 175.800 -0.138 0.000 1.077 913 F CA -1.674 56.236 58.000 -0.150 0.000 0.965 913 F CB 1.197 39.949 39.000 -0.412 0.000 1.351 913 F HN 0.154 nan 8.300 nan 0.000 0.487 914 E N 1.921 122.170 120.200 0.081 0.000 2.491 914 E HA 0.032 4.390 4.350 0.014 0.000 0.250 914 E C -0.987 175.535 176.600 -0.129 0.000 1.061 914 E CA 0.078 56.458 56.400 -0.034 0.000 0.942 914 E CB 0.355 30.086 29.700 0.052 0.000 0.957 914 E HN 0.516 nan 8.360 nan 0.000 0.480 915 K N 6.105 126.289 120.400 -0.360 0.000 2.300 915 K HA 0.231 4.560 4.320 0.014 0.000 0.264 915 K C -0.333 176.142 176.600 -0.207 0.000 1.083 915 K CA -0.674 55.388 56.287 -0.375 0.000 0.958 915 K CB 0.652 32.818 32.500 -0.557 0.000 1.318 915 K HN 0.452 nan 8.250 nan 0.000 0.448 916 I N 4.083 124.584 120.570 -0.115 0.000 2.496 916 I HA 0.166 4.345 4.170 0.014 0.000 0.285 916 I C -2.183 173.844 176.117 -0.151 0.000 1.080 916 I CA -2.949 58.282 61.300 -0.116 0.000 1.404 916 I CB 0.050 38.001 38.000 -0.081 0.000 1.403 916 I HN 0.188 nan 8.210 nan 0.000 0.539 917 P HA 0.116 nan 4.420 nan 0.000 0.276 917 P C -0.225 177.017 177.300 -0.097 0.000 1.230 917 P CA -0.318 62.702 63.100 -0.133 0.000 0.776 917 P CB 0.380 32.014 31.700 -0.110 0.000 0.888 918 F N 3.348 123.158 119.950 -0.233 0.000 2.629 918 F HA 0.049 4.584 4.527 0.014 0.000 0.377 918 F C 0.505 176.215 175.800 -0.149 0.000 1.101 918 F CA 0.755 58.621 58.000 -0.223 0.000 1.301 918 F CB 0.121 38.945 39.000 -0.293 0.000 1.062 918 F HN 0.261 nan 8.300 nan 0.000 0.583 919 D N 7.433 127.304 120.400 -0.881 0.000 2.575 919 D HA 0.366 5.015 4.640 0.014 0.000 0.250 919 D C -2.221 173.617 176.300 -0.770 0.000 1.279 919 D CA -2.055 51.597 54.000 -0.580 0.000 0.925 919 D CB 1.986 42.587 40.800 -0.332 0.000 1.261 919 D HN 0.124 nan 8.370 nan 0.000 0.567 920 P HA -0.261 nan 4.420 nan 0.000 0.219 920 P C 1.215 178.396 177.300 -0.198 0.000 1.153 920 P CA 2.293 65.222 63.100 -0.284 0.000 0.865 920 P CB 0.192 31.995 31.700 0.172 0.000 0.788 921 A N 0.064 122.791 122.820 -0.155 0.000 1.870 921 A HA -0.348 3.981 4.320 0.014 0.000 0.219 921 A C 2.157 179.668 177.584 -0.122 0.000 1.224 921 A CA 2.511 54.490 52.037 -0.098 0.000 0.650 921 A CB -1.581 17.361 19.000 -0.096 0.000 0.836 921 A HN 0.232 nan 8.150 nan 0.000 0.454 922 E N -1.515 118.561 120.200 -0.206 0.000 2.171 922 E HA -0.053 4.305 4.350 0.014 0.000 0.197 922 E C 0.412 176.922 176.600 -0.151 0.000 0.997 922 E CA 0.950 57.243 56.400 -0.179 0.000 0.810 922 E CB -0.259 29.296 29.700 -0.241 0.000 0.738 922 E HN 0.643 nan 8.360 nan 0.000 0.467 923 M N 0.000 119.455 119.600 -0.242 0.000 2.572 923 M HA 0.000 4.489 4.480 0.014 0.000 0.227 923 M CA 0.000 55.214 55.300 -0.144 0.000 0.988 923 M CB 0.000 32.640 32.600 0.066 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411