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_J 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 0.000 176.665 176.600 0.108 0.000 0.988 803 K CA 0.000 56.357 56.287 0.116 0.000 0.838 803 K CB 0.000 32.567 32.500 0.112 0.000 1.064 804 E N 2.954 123.207 120.200 0.089 0.000 2.437 804 E HA 0.028 4.379 4.350 0.001 0.000 0.263 804 E C -0.556 176.092 176.600 0.080 0.000 1.030 804 E CA 0.029 56.467 56.400 0.063 0.000 0.934 804 E CB 0.029 29.755 29.700 0.043 0.000 0.943 804 E HN 0.161 nan 8.360 nan 0.000 0.444 805 N N 3.077 121.806 118.700 0.049 0.000 2.411 805 N HA -0.043 4.697 4.740 0.001 0.000 0.265 805 N C -0.206 175.327 175.510 0.039 0.000 1.266 805 N CA 0.688 53.767 53.050 0.049 0.000 0.889 805 N CB 0.456 38.940 38.487 -0.005 0.000 1.069 805 N HN 0.329 nan 8.380 nan 0.000 0.476 806 K N 1.331 121.783 120.400 0.087 0.000 2.354 806 K HA 0.443 4.763 4.320 0.001 0.000 0.238 806 K C -0.079 176.587 176.600 0.109 0.000 1.068 806 K CA -0.741 55.595 56.287 0.082 0.000 0.925 806 K CB 1.644 34.216 32.500 0.121 0.000 1.286 806 K HN 0.323 nan 8.250 nan 0.000 0.500 807 K N 1.210 121.666 120.400 0.093 0.000 2.318 807 K HA 0.403 4.724 4.320 0.001 0.000 0.249 807 K C -1.343 175.267 176.600 0.017 0.000 0.942 807 K CA -0.567 55.804 56.287 0.140 0.000 0.808 807 K CB 1.022 33.632 32.500 0.184 0.000 1.189 807 K HN 0.405 nan 8.250 nan 0.000 0.428 808 L N 5.995 127.197 121.223 -0.036 0.000 2.294 808 L HA 0.398 4.738 4.340 0.001 0.000 0.283 808 L C -0.705 176.174 176.870 0.015 0.000 1.015 808 L CA -0.840 53.932 54.840 -0.112 0.000 0.831 808 L CB 1.062 42.885 42.059 -0.394 0.000 1.217 808 L HN 0.554 nan 8.230 nan 0.000 0.420 809 L N 2.462 123.725 121.223 0.066 0.000 2.343 809 L HA 0.383 4.723 4.340 0.001 0.000 0.275 809 L C 0.299 177.252 176.870 0.138 0.000 1.056 809 L CA -0.548 54.352 54.840 0.100 0.000 0.804 809 L CB 2.101 44.185 42.059 0.042 0.000 1.203 809 L HN 0.603 nan 8.230 nan 0.000 0.440 810 C N 2.318 121.696 119.300 0.129 0.000 2.648 810 C HA 0.071 4.532 4.460 0.001 0.000 0.415 810 C C 2.068 176.981 174.990 -0.128 0.000 1.366 810 C CA -0.337 58.684 59.018 0.006 0.000 1.756 810 C CB 0.132 28.020 27.740 0.246 0.000 2.549 810 C HN 0.934 nan 8.230 nan 0.000 0.597 811 R N 3.872 124.183 120.500 -0.315 0.000 2.179 811 R HA -0.189 4.152 4.340 0.001 0.000 0.238 811 R C 2.048 178.188 176.300 -0.268 0.000 1.119 811 R CA 2.621 58.530 56.100 -0.318 0.000 0.915 811 R CB -0.226 29.793 30.300 -0.469 0.000 0.870 811 R HN 0.884 nan 8.270 nan 0.000 0.432 812 K N -0.629 119.551 120.400 -0.365 0.000 1.986 812 K HA -0.017 4.303 4.320 0.001 0.000 0.215 812 K C 0.933 177.482 176.600 -0.086 0.000 1.033 812 K CA 1.120 57.284 56.287 -0.205 0.000 0.962 812 K CB -0.541 31.835 32.500 -0.206 0.000 0.755 812 K HN 0.479 nan 8.250 nan 0.000 0.444 813 C N 3.845 123.128 119.300 -0.027 0.000 2.727 813 C HA 0.185 4.646 4.460 0.001 0.000 0.384 813 C C 0.373 175.390 174.990 0.045 0.000 1.256 813 C CA -1.131 57.903 59.018 0.027 0.000 1.410 813 C CB -1.177 26.603 27.740 0.068 0.000 2.120 813 C HN 0.188 nan 8.230 nan 0.000 0.590 814 K N 2.919 123.330 120.400 0.018 0.000 3.333 814 K HA 0.126 4.446 4.320 0.001 0.000 0.265 814 K C 0.895 177.533 176.600 0.062 0.000 0.796 814 K CA 0.671 56.974 56.287 0.026 0.000 1.012 814 K CB -0.926 31.577 32.500 0.006 0.000 1.053 814 K HN 0.926 nan 8.250 nan 0.000 0.327 815 A N 0.752 123.635 122.820 0.106 0.000 2.281 815 A HA 0.483 4.804 4.320 0.001 0.000 0.329 815 A C 0.138 177.822 177.584 0.166 0.000 1.122 815 A CA -0.768 51.350 52.037 0.135 0.000 0.850 815 A CB 0.800 19.897 19.000 0.162 0.000 1.207 815 A HN 0.478 nan 8.150 nan 0.000 0.495 816 L N -0.170 121.146 121.223 0.155 0.000 2.474 816 L HA 0.391 4.731 4.340 0.001 0.000 0.259 816 L C 0.999 178.002 176.870 0.221 0.000 1.232 816 L CA 0.786 55.712 54.840 0.143 0.000 0.821 816 L CB 1.395 43.516 42.059 0.103 0.000 1.108 816 L HN 0.882 nan 8.230 nan 0.000 0.495 817 A N 0.902 123.817 122.820 0.159 0.000 1.633 817 A HA 0.330 4.650 4.320 0.001 0.000 0.212 817 A C -0.120 177.537 177.584 0.123 0.000 1.823 817 A CA 0.596 52.811 52.037 0.296 0.000 1.343 817 A CB -0.061 19.015 19.000 0.128 0.000 1.309 817 A HN 0.895 nan 8.150 nan 0.000 0.404 818 C N -3.202 115.992 119.300 -0.177 0.000 2.948 818 C HA 0.624 5.084 4.460 0.001 0.000 0.328 818 C C -1.925 172.878 174.990 -0.313 0.000 1.289 818 C CA -1.507 57.281 59.018 -0.383 0.000 1.200 818 C CB -0.469 26.985 27.740 -0.477 0.000 1.341 818 C HN 0.563 nan 8.230 nan 0.000 0.462 819 Y N 1.004 121.253 120.300 -0.085 0.000 2.420 819 Y HA 0.570 5.120 4.550 0.001 0.000 0.334 819 Y C 2.033 177.885 175.900 -0.080 0.000 1.094 819 Y CA -0.093 57.970 58.100 -0.061 0.000 1.126 819 Y CB 1.146 39.594 38.460 -0.019 0.000 1.217 819 Y HN 1.030 nan 8.280 nan 0.000 0.462 820 T N -0.944 113.670 114.554 0.100 0.000 2.624 820 T HA -0.378 3.972 4.350 0.001 0.000 0.266 820 T C 2.063 176.825 174.700 0.103 0.000 1.050 820 T CA 1.883 64.006 62.100 0.038 0.000 1.163 820 T CB -0.848 68.072 68.868 0.086 0.000 0.861 820 T HN 0.750 nan 8.240 nan 0.000 0.443 821 A N 2.036 124.930 122.820 0.123 0.000 2.159 821 A HA -0.180 4.141 4.320 0.001 0.000 0.222 821 A C 1.991 179.611 177.584 0.061 0.000 1.163 821 A CA 1.960 54.054 52.037 0.094 0.000 0.664 821 A CB -0.674 18.380 19.000 0.091 0.000 0.803 821 A HN 0.694 nan 8.150 nan 0.000 0.470 822 D N -1.169 119.253 120.400 0.036 0.000 2.389 822 D HA 0.165 4.806 4.640 0.001 0.000 0.206 822 D C 0.201 176.455 176.300 -0.077 0.000 1.055 822 D CA 0.149 54.133 54.000 -0.027 0.000 0.856 822 D CB 0.238 40.993 40.800 -0.075 0.000 0.957 822 D HN 0.202 nan 8.370 nan 0.000 0.509 823 V N 2.291 122.171 119.914 -0.057 0.000 2.583 823 V HA 0.251 4.371 4.120 0.001 0.000 0.287 823 V C 0.533 176.608 176.094 -0.033 0.000 1.051 823 V CA -0.245 62.011 62.300 -0.074 0.000 1.010 823 V CB 1.464 33.279 31.823 -0.013 0.000 0.988 823 V HN -0.049 nan 8.190 nan 0.000 0.478 824 R N 2.529 122.969 120.500 -0.100 0.000 2.807 824 R HA 0.690 5.031 4.340 0.001 0.000 0.276 824 R C -1.246 174.878 176.300 -0.294 0.000 0.979 824 R CA -0.756 55.284 56.100 -0.100 0.000 0.928 824 R CB 2.180 32.531 30.300 0.085 0.000 1.191 824 R HN 0.467 nan 8.270 nan 0.000 0.471 825 V N 2.772 122.466 119.914 -0.368 0.000 2.532 825 V HA 0.466 4.586 4.120 0.001 0.000 0.295 825 V C 0.023 175.834 176.094 -0.471 0.000 1.041 825 V CA -0.818 61.098 62.300 -0.641 0.000 0.926 825 V CB 1.735 33.104 31.823 -0.757 0.000 0.992 825 V HN 0.478 nan 8.190 nan 0.000 0.457 826 I N 3.328 123.553 120.570 -0.576 0.000 2.389 826 I HA 0.497 4.667 4.170 0.001 0.000 0.288 826 I C 0.527 176.422 176.117 -0.370 0.000 0.999 826 I CA 0.101 61.079 61.300 -0.536 0.000 1.129 826 I CB 1.158 38.688 38.000 -0.783 0.000 1.288 826 I HN 0.684 nan 8.210 nan 0.000 0.444 827 E N 4.849 124.908 120.200 -0.235 0.000 2.791 827 E HA -0.295 4.056 4.350 0.001 0.000 0.271 827 E C 0.689 177.155 176.600 -0.223 0.000 1.044 827 E CA 1.216 57.530 56.400 -0.144 0.000 0.814 827 E CB -1.226 28.445 29.700 -0.049 0.000 1.400 827 E HN 0.904 nan 8.360 nan 0.000 0.423 828 E N -3.379 116.649 120.200 -0.287 0.000 4.851 828 E HA -0.346 4.004 4.350 0.001 0.000 0.236 828 E C 1.054 177.419 176.600 -0.391 0.000 0.875 828 E CA 1.791 58.011 56.400 -0.300 0.000 1.939 828 E CB -1.978 27.613 29.700 -0.182 0.000 1.780 828 E HN 0.627 nan 8.360 nan 0.000 0.453 829 C N -0.159 118.881 119.300 -0.433 0.000 3.104 829 C HA 0.432 4.893 4.460 0.001 0.000 0.284 829 C C 0.422 175.140 174.990 -0.453 0.000 1.326 829 C CA -0.504 58.286 59.018 -0.380 0.000 1.725 829 C CB -0.936 26.627 27.740 -0.294 0.000 2.156 829 C HN 0.276 nan 8.230 nan 0.000 0.638 830 H N 0.042 118.837 119.070 -0.459 0.000 2.646 830 H HA 0.542 5.099 4.556 0.001 0.000 0.328 830 H C -1.194 173.700 175.328 -0.723 0.000 0.998 830 H CA -0.353 55.438 56.048 -0.428 0.000 1.225 830 H CB 0.950 30.462 29.762 -0.416 0.000 1.457 830 H HN 0.299 nan 8.280 nan 0.000 0.505 831 Y N 1.195 121.192 120.300 -0.504 0.000 2.376 831 Y HA 0.527 5.078 4.550 0.001 0.000 0.325 831 Y C 0.829 176.454 175.900 -0.458 0.000 1.199 831 Y CA -0.551 57.168 58.100 -0.634 0.000 1.206 831 Y CB 2.095 39.819 38.460 -1.226 0.000 1.229 831 Y HN 0.519 nan 8.280 nan 0.000 0.480 832 T N 0.360 114.732 114.554 -0.303 0.000 2.749 832 T HA 0.660 5.011 4.350 0.001 0.000 0.310 832 T C -1.660 172.862 174.700 -0.296 0.000 1.496 832 T CA -0.570 61.350 62.100 -0.299 0.000 1.006 832 T CB 0.736 69.381 68.868 -0.371 0.000 1.457 832 T HN 0.375 nan 8.240 nan 0.000 0.497 833 V N 2.728 122.432 119.914 -0.350 0.000 3.096 833 V HA 0.724 4.845 4.120 0.001 0.000 0.319 833 V C -0.149 175.863 176.094 -0.136 0.000 1.103 833 V CA -0.821 61.254 62.300 -0.375 0.000 1.016 833 V CB 1.690 32.961 31.823 -0.921 0.000 1.090 833 V HN 0.787 nan 8.190 nan 0.000 0.449 834 L N 0.562 121.739 121.223 -0.077 0.000 2.235 834 L HA 0.929 5.270 4.340 0.001 0.000 0.260 834 L C 0.413 177.311 176.870 0.047 0.000 1.025 834 L CA -0.529 54.316 54.840 0.009 0.000 0.836 834 L CB 1.709 43.771 42.059 0.004 0.000 1.395 834 L HN 0.954 nan 8.230 nan 0.000 0.443 835 G N 0.530 109.364 108.800 0.057 0.000 2.850 835 G HA2 -0.170 3.790 3.960 0.001 0.000 0.686 835 G HA3 -0.170 3.790 3.960 0.001 0.000 0.686 835 G C -0.036 174.938 174.900 0.124 0.000 1.164 835 G CA -0.275 44.870 45.100 0.074 0.000 0.826 835 G HN 0.782 nan 8.290 nan 0.000 0.586 836 D N 1.275 121.741 120.400 0.109 0.000 2.178 836 D HA -0.127 4.513 4.640 0.001 0.000 0.201 836 D C 2.757 179.149 176.300 0.154 0.000 0.980 836 D CA 1.794 55.872 54.000 0.131 0.000 0.842 836 D CB -0.297 40.560 40.800 0.096 0.000 0.948 836 D HN 0.945 nan 8.370 nan 0.000 0.472 837 A N 1.504 124.405 122.820 0.135 0.000 1.894 837 A HA -0.283 4.038 4.320 0.001 0.000 0.220 837 A C 2.100 179.810 177.584 0.210 0.000 1.237 837 A CA 1.757 53.877 52.037 0.138 0.000 0.660 837 A CB -1.299 17.764 19.000 0.104 0.000 0.835 837 A HN 0.268 nan 8.150 nan 0.000 0.461 838 F N 1.057 121.061 119.950 0.091 0.000 2.126 838 F HA -0.196 4.332 4.527 0.001 0.000 0.299 838 F C 2.116 178.100 175.800 0.306 0.000 1.096 838 F CA 2.093 60.182 58.000 0.149 0.000 1.255 838 F CB -0.403 38.636 39.000 0.066 0.000 0.997 838 F HN 0.246 nan 8.300 nan 0.000 0.479 839 K N 0.023 120.566 120.400 0.238 0.000 2.034 839 K HA -0.287 4.033 4.320 0.001 0.000 0.214 839 K C 1.808 178.523 176.600 0.193 0.000 1.051 839 K CA 1.947 58.486 56.287 0.420 0.000 0.931 839 K CB -0.620 32.096 32.500 0.361 0.000 0.715 839 K HN 0.355 nan 8.250 nan 0.000 0.446 840 E N 0.183 120.437 120.200 0.090 0.000 2.428 840 E HA -0.125 4.225 4.350 0.001 0.000 0.199 840 E C 0.174 176.770 176.600 -0.008 0.000 1.172 840 E CA 0.112 56.516 56.400 0.007 0.000 0.941 840 E CB -0.079 29.640 29.700 0.032 0.000 1.001 840 E HN 0.339 nan 8.360 nan 0.000 0.501 841 C N -0.389 118.908 119.300 -0.005 0.000 3.757 841 C HA 0.241 4.701 4.460 0.001 0.000 0.358 841 C C -0.066 174.801 174.990 -0.205 0.000 1.484 841 C CA -0.771 58.244 59.018 -0.006 0.000 1.862 841 C CB -0.537 27.323 27.740 0.200 0.000 2.654 841 C HN 0.475 nan 8.230 nan 0.000 0.699 842 F N 1.373 121.056 119.950 -0.445 0.000 2.508 842 F HA 0.774 5.301 4.527 0.001 0.000 0.325 842 F C -0.615 175.031 175.800 -0.257 0.000 1.090 842 F CA -1.836 55.859 58.000 -0.509 0.000 0.945 842 F CB 0.705 39.467 39.000 -0.397 0.000 1.156 842 F HN -0.092 nan 8.300 nan 0.000 0.463 843 V N 1.512 121.213 119.914 -0.354 0.000 2.328 843 V HA 0.637 4.758 4.120 0.001 0.000 0.278 843 V C -0.137 175.902 176.094 -0.092 0.000 1.021 843 V CA -0.649 61.464 62.300 -0.313 0.000 0.838 843 V CB 0.035 31.733 31.823 -0.208 0.000 0.999 843 V HN 1.005 nan 8.190 nan 0.000 0.447 844 S N 4.193 119.779 115.700 -0.190 0.000 2.523 844 S HA 0.664 5.135 4.470 0.001 0.000 0.275 844 S C -0.073 174.549 174.600 0.037 0.000 1.281 844 S CA -0.666 57.561 58.200 0.046 0.000 1.050 844 S CB 1.088 64.294 63.200 0.009 0.000 0.937 844 S HN 0.950 nan 8.310 nan 0.000 0.492 845 R N 2.511 123.094 120.500 0.138 0.000 2.487 845 R HA 0.396 4.736 4.340 0.001 0.000 0.288 845 R C -3.085 173.348 176.300 0.222 0.000 1.394 845 R CA -1.854 54.288 56.100 0.069 0.000 1.155 845 R CB 0.453 30.671 30.300 -0.137 0.000 1.156 845 R HN 0.397 nan 8.270 nan 0.000 0.553 846 P HA -0.151 nan 4.420 nan 0.000 0.258 846 P C -0.938 176.549 177.300 0.310 0.000 1.128 846 P CA 1.117 64.324 63.100 0.179 0.000 0.760 846 P CB 0.245 31.989 31.700 0.073 0.000 0.715 847 H N 3.330 122.452 119.070 0.086 0.000 3.997 847 H HA 0.477 5.033 4.556 0.001 0.000 0.371 847 H C -2.369 173.016 175.328 0.095 0.000 1.530 847 H CA -0.273 55.832 56.048 0.094 0.000 1.082 847 H CB 0.759 30.599 29.762 0.131 0.000 1.466 847 H HN 0.212 nan 8.280 nan 0.000 0.793 848 P HA 0.358 nan 4.420 nan 0.000 0.384 848 P C -0.678 176.744 177.300 0.202 0.000 1.578 848 P CA 0.042 63.333 63.100 0.319 0.000 1.597 848 P CB 1.555 33.428 31.700 0.290 0.000 1.913 849 K N -0.852 119.618 120.400 0.117 0.000 9.481 849 K HA -0.105 4.215 4.320 0.001 0.000 0.437 849 K C -1.611 175.015 176.600 0.044 0.000 0.958 849 K CA 1.200 57.526 56.287 0.065 0.000 1.688 849 K CB -2.432 30.111 32.500 0.072 0.000 0.634 849 K HN 0.279 nan 8.250 nan 0.000 0.958 850 P HA 0.370 nan 4.420 nan 0.000 0.383 850 P C -1.187 176.055 177.300 -0.097 0.000 0.722 850 P CA 0.291 63.432 63.100 0.069 0.000 1.807 850 P CB 1.589 33.398 31.700 0.181 0.000 0.963 851 K N -2.653 117.625 120.400 -0.202 0.000 3.342 851 K HA 0.100 4.421 4.320 0.001 0.000 0.345 851 K C -0.094 176.247 176.600 -0.432 0.000 1.095 851 K CA -0.370 55.640 56.287 -0.461 0.000 0.829 851 K CB -0.127 31.839 32.500 -0.891 0.000 1.471 851 K HN -0.220 nan 8.250 nan 0.000 0.428 852 Q N 0.458 120.028 119.800 -0.383 0.000 2.250 852 Q HA 0.154 4.495 4.340 0.001 0.000 0.200 852 Q C 0.015 175.949 176.000 -0.110 0.000 0.941 852 Q CA 1.411 57.112 55.803 -0.170 0.000 0.872 852 Q CB 0.047 28.722 28.738 -0.104 0.000 0.965 852 Q HN 0.623 nan 8.270 nan 0.000 0.480 853 F N -0.217 119.648 119.950 -0.141 0.000 2.935 853 F HA -0.289 4.239 4.527 0.001 0.000 0.317 853 F C 0.593 176.298 175.800 -0.158 0.000 0.699 853 F CA 0.972 58.862 58.000 -0.182 0.000 1.127 853 F CB -2.383 36.400 39.000 -0.362 0.000 1.491 853 F HN 0.054 nan 8.300 nan 0.000 0.337 854 S N -0.866 114.836 115.700 0.003 0.000 3.524 854 S HA -0.099 4.372 4.470 0.001 0.000 0.377 854 S C 0.632 175.256 174.600 0.040 0.000 0.949 854 S CA 1.556 59.767 58.200 0.018 0.000 1.264 854 S CB -1.130 62.087 63.200 0.029 0.000 0.918 854 S HN 1.801 nan 8.310 nan 0.000 0.517 855 S N 0.370 116.080 115.700 0.017 0.000 6.537 855 S HA 0.463 4.933 4.470 0.001 0.000 0.110 855 S C 0.190 174.895 174.600 0.175 0.000 1.468 855 S CA -0.146 58.121 58.200 0.111 0.000 0.960 855 S CB -0.102 63.173 63.200 0.126 0.000 1.610 855 S HN 1.197 nan 8.310 nan 0.000 0.574 856 F N 1.861 121.931 119.950 0.200 0.000 2.355 856 F HA 0.885 5.413 4.527 0.001 0.000 0.340 856 F C 0.238 176.143 175.800 0.175 0.000 1.067 856 F CA -0.871 57.244 58.000 0.192 0.000 1.116 856 F CB 0.109 39.218 39.000 0.180 0.000 1.582 856 F HN 0.651 nan 8.300 nan 0.000 0.512 857 E N 0.740 121.160 120.200 0.367 0.000 2.218 857 E HA 0.213 4.564 4.350 0.001 0.000 0.263 857 E C -1.390 175.401 176.600 0.318 0.000 0.879 857 E CA -0.862 55.689 56.400 0.251 0.000 0.762 857 E CB 1.438 31.246 29.700 0.180 0.000 1.166 857 E HN 0.619 nan 8.360 nan 0.000 0.415 858 K N 4.018 124.599 120.400 0.302 0.000 2.297 858 K HA 0.172 4.493 4.320 0.001 0.000 0.286 858 K C 0.622 177.363 176.600 0.235 0.000 1.053 858 K CA -0.341 56.123 56.287 0.295 0.000 0.940 858 K CB 0.571 33.264 32.500 0.321 0.000 1.019 858 K HN 0.483 nan 8.250 nan 0.000 0.475 859 R N 2.291 122.923 120.500 0.220 0.000 2.103 859 R HA 0.256 4.596 4.340 0.001 0.000 0.212 859 R C 0.311 176.718 176.300 0.178 0.000 1.107 859 R CA 0.624 56.819 56.100 0.158 0.000 1.025 859 R CB -0.354 29.995 30.300 0.081 0.000 0.929 859 R HN 0.639 nan 8.270 nan 0.000 0.456 860 A N 0.372 123.321 122.820 0.216 0.000 2.467 860 A HA 0.519 4.839 4.320 0.001 0.000 0.301 860 A C -1.435 176.291 177.584 0.237 0.000 1.126 860 A CA -0.745 51.442 52.037 0.249 0.000 0.632 860 A CB 0.916 20.059 19.000 0.239 0.000 1.331 860 A HN 0.004 nan 8.150 nan 0.000 0.482 861 K N 0.300 120.832 120.400 0.220 0.000 2.118 861 K HA 0.640 4.961 4.320 0.001 0.000 0.267 861 K C -1.032 175.663 176.600 0.158 0.000 0.991 861 K CA -0.168 56.177 56.287 0.097 0.000 0.916 861 K CB 1.323 33.782 32.500 -0.068 0.000 1.041 861 K HN 0.490 nan 8.250 nan 0.000 0.455 862 I N 3.532 124.079 120.570 -0.039 0.000 2.331 862 I HA 0.284 4.455 4.170 0.001 0.000 0.292 862 I C -0.698 175.260 176.117 -0.265 0.000 0.998 862 I CA -0.494 60.892 61.300 0.143 0.000 1.267 862 I CB 0.465 38.641 38.000 0.293 0.000 1.386 862 I HN 0.353 nan 8.210 nan 0.000 0.476 863 F N 4.261 124.158 119.950 -0.090 0.000 2.598 863 F HA 0.374 4.902 4.527 0.001 0.000 0.327 863 F C 0.340 175.721 175.800 -0.699 0.000 1.057 863 F CA -0.968 56.845 58.000 -0.311 0.000 0.957 863 F CB 0.882 39.759 39.000 -0.205 0.000 1.278 863 F HN 0.303 nan 8.300 nan 0.000 0.484 864 C N 2.132 121.022 119.300 -0.683 0.000 2.634 864 C HA 0.438 4.898 4.460 0.001 0.000 0.418 864 C C 1.649 176.388 174.990 -0.418 0.000 1.373 864 C CA 0.212 58.719 59.018 -0.851 0.000 1.756 864 C CB -0.890 26.676 27.740 -0.290 0.000 2.589 864 C HN 0.958 nan 8.230 nan 0.000 0.602 865 A N 6.693 129.271 122.820 -0.403 0.000 1.829 865 A HA -0.068 4.252 4.320 0.001 0.000 0.216 865 A C 1.287 178.796 177.584 -0.125 0.000 1.207 865 A CA 1.034 52.939 52.037 -0.220 0.000 0.622 865 A CB -0.666 18.245 19.000 -0.148 0.000 0.846 865 A HN 0.926 nan 8.150 nan 0.000 0.447 866 R N 1.334 121.797 120.500 -0.063 0.000 2.500 866 R HA 0.022 4.362 4.340 0.001 0.000 0.281 866 R C 0.530 176.808 176.300 -0.037 0.000 0.953 866 R CA 0.558 56.642 56.100 -0.027 0.000 1.108 866 R CB -0.039 30.271 30.300 0.016 0.000 0.901 866 R HN 0.839 nan 8.270 nan 0.000 0.410 867 Q N 2.483 122.262 119.800 -0.036 0.000 2.697 867 Q HA 0.002 4.342 4.340 0.001 0.000 0.196 867 Q C 0.036 176.025 176.000 -0.018 0.000 1.121 867 Q CA -0.660 55.120 55.803 -0.037 0.000 1.151 867 Q CB 0.391 29.106 28.738 -0.039 0.000 1.250 867 Q HN 0.578 nan 8.270 nan 0.000 0.658 868 N N -2.263 116.426 118.700 -0.018 0.000 2.857 868 N HA -0.193 4.547 4.740 0.001 0.000 0.242 868 N C -0.907 174.607 175.510 0.006 0.000 0.983 868 N CA 1.315 54.361 53.050 -0.007 0.000 0.934 868 N CB -1.635 36.849 38.487 -0.004 0.000 1.115 868 N HN 0.658 nan 8.380 nan 0.000 0.593 869 C N 1.054 120.362 119.300 0.012 0.000 3.096 869 C HA 0.254 4.715 4.460 0.001 0.000 0.329 869 C C 0.202 175.229 174.990 0.062 0.000 0.912 869 C CA -0.405 58.638 59.018 0.042 0.000 1.168 869 C CB -0.704 27.061 27.740 0.043 0.000 1.627 869 C HN 0.272 nan 8.230 nan 0.000 0.622 870 S N 2.744 118.483 115.700 0.065 0.000 3.811 870 S HA 0.084 4.555 4.470 0.001 0.000 0.205 870 S C 0.112 174.842 174.600 0.217 0.000 1.445 870 S CA 0.072 58.331 58.200 0.099 0.000 1.097 870 S CB -0.866 62.353 63.200 0.030 0.000 1.350 870 S HN 0.859 nan 8.310 nan 0.000 0.471 871 H N 2.221 121.336 119.070 0.075 0.000 3.001 871 H HA 0.026 4.582 4.556 0.001 0.000 0.334 871 H C 0.162 175.537 175.328 0.079 0.000 1.034 871 H CA 0.031 56.136 56.048 0.096 0.000 1.420 871 H CB 0.295 30.135 29.762 0.131 0.000 1.405 871 H HN 0.153 nan 8.280 nan 0.000 0.593 872 D N 4.691 124.831 120.400 -0.432 0.000 2.545 872 D HA -0.022 4.619 4.640 0.001 0.000 0.227 872 D C 0.207 176.318 176.300 -0.315 0.000 1.150 872 D CA -0.177 53.538 54.000 -0.476 0.000 1.046 872 D CB -0.323 40.242 40.800 -0.393 0.000 1.098 872 D HN 0.489 nan 8.370 nan 0.000 0.502 873 W N 2.748 123.817 121.300 -0.385 0.000 2.317 873 W HA 0.020 4.681 4.660 0.001 0.000 0.318 873 W C 1.732 178.207 176.519 -0.073 0.000 1.227 873 W CA 1.497 58.741 57.345 -0.167 0.000 1.269 873 W CB -0.816 28.693 29.460 0.082 0.000 1.155 873 W HN 0.484 nan 8.180 nan 0.000 0.484 874 G N -1.518 107.337 108.800 0.091 0.000 2.600 874 G HA2 0.302 4.263 3.960 0.001 0.000 0.103 874 G HA3 0.302 4.263 3.960 0.001 0.000 0.103 874 G C -1.120 173.770 174.900 -0.016 0.000 1.090 874 G CA -0.220 44.906 45.100 0.044 0.000 1.090 874 G HN 0.226 nan 8.290 nan 0.000 0.500 875 I N -2.403 118.194 120.570 0.045 0.000 3.145 875 I HA 0.834 5.005 4.170 0.001 0.000 0.313 875 I C -1.061 175.126 176.117 0.116 0.000 1.122 875 I CA -1.140 60.206 61.300 0.076 0.000 0.987 875 I CB 2.553 40.589 38.000 0.061 0.000 1.236 875 I HN 0.614 nan 8.210 nan 0.000 0.453 876 H N 2.286 121.414 119.070 0.097 0.000 2.572 876 H HA 0.832 5.389 4.556 0.001 0.000 0.359 876 H C -1.258 174.138 175.328 0.114 0.000 1.134 876 H CA -0.373 55.733 56.048 0.096 0.000 1.187 876 H CB 2.170 32.050 29.762 0.196 0.000 1.597 876 H HN 0.741 nan 8.280 nan 0.000 0.524 877 V N 1.125 121.330 119.914 0.486 0.000 3.112 877 V HA 0.621 4.742 4.120 0.001 0.000 0.310 877 V C -1.130 175.186 176.094 0.371 0.000 1.364 877 V CA -1.117 61.418 62.300 0.391 0.000 1.058 877 V CB 2.262 34.300 31.823 0.359 0.000 1.079 877 V HN 0.646 nan 8.190 nan 0.000 0.463 878 K N 1.091 121.684 120.400 0.322 0.000 2.450 878 K HA 0.530 4.850 4.320 0.001 0.000 0.257 878 K C -2.077 174.710 176.600 0.313 0.000 0.953 878 K CA -0.415 56.037 56.287 0.275 0.000 0.844 878 K CB 1.972 34.596 32.500 0.205 0.000 1.103 878 K HN 0.773 nan 8.250 nan 0.000 0.429 879 Y N 3.834 124.207 120.300 0.122 0.000 2.331 879 Y HA 0.156 4.707 4.550 0.001 0.000 0.338 879 Y C 0.728 176.683 175.900 0.092 0.000 0.992 879 Y CA -0.253 57.909 58.100 0.104 0.000 1.121 879 Y CB 0.638 39.075 38.460 -0.038 0.000 1.184 879 Y HN 0.707 nan 8.280 nan 0.000 0.469 880 K N 1.504 121.626 120.400 -0.465 0.000 6.999 880 K HA -0.356 3.965 4.320 0.001 0.000 0.344 880 K C 0.991 177.418 176.600 -0.288 0.000 0.603 880 K CA 2.960 58.961 56.287 -0.478 0.000 1.181 880 K CB -1.400 30.634 32.500 -0.777 0.000 0.790 880 K HN 0.760 nan 8.250 nan 0.000 0.953 881 T N 0.662 114.982 114.554 -0.389 0.000 3.246 881 T HA 0.179 4.530 4.350 0.001 0.000 0.231 881 T C 0.666 175.218 174.700 -0.246 0.000 0.986 881 T CA 0.478 62.321 62.100 -0.429 0.000 1.340 881 T CB -0.301 68.048 68.868 -0.865 0.000 1.063 881 T HN 0.161 nan 8.240 nan 0.000 0.427 882 F N 3.339 123.370 119.950 0.135 0.000 2.586 882 F HA 0.217 4.744 4.527 0.001 0.000 0.344 882 F C 1.013 176.928 175.800 0.191 0.000 1.188 882 F CA -1.030 57.080 58.000 0.183 0.000 1.359 882 F CB -0.102 39.057 39.000 0.264 0.000 1.129 882 F HN 0.283 nan 8.300 nan 0.000 0.609 883 E N 3.121 123.560 120.200 0.399 0.000 2.129 883 E HA 0.580 4.931 4.350 0.001 0.000 0.268 883 E C -0.980 175.836 176.600 0.360 0.000 0.900 883 E CA -0.811 55.804 56.400 0.359 0.000 0.755 883 E CB 1.603 31.498 29.700 0.326 0.000 1.117 883 E HN 0.509 nan 8.360 nan 0.000 0.410 884 I N -0.559 120.096 120.570 0.142 0.000 3.239 884 I HA 0.643 4.813 4.170 0.001 0.000 0.314 884 I C -3.099 172.618 176.117 -0.667 0.000 1.126 884 I CA -3.140 58.039 61.300 -0.202 0.000 0.973 884 I CB 1.439 39.294 38.000 -0.242 0.000 1.252 884 I HN 0.352 nan 8.210 nan 0.000 0.463 885 P HA 0.374 nan 4.420 nan 0.000 0.284 885 P C -0.970 176.118 177.300 -0.353 0.000 1.258 885 P CA -0.398 62.317 63.100 -0.641 0.000 0.824 885 P CB 2.100 33.446 31.700 -0.591 0.000 1.038 886 V N 4.243 124.025 119.914 -0.220 0.000 2.380 886 V HA 0.221 4.342 4.120 0.001 0.000 0.272 886 V C 0.567 176.680 176.094 0.032 0.000 1.011 886 V CA -0.659 61.542 62.300 -0.165 0.000 0.826 886 V CB 0.672 32.326 31.823 -0.282 0.000 1.040 886 V HN 0.432 nan 8.190 nan 0.000 0.441 887 I N 0.960 121.608 120.570 0.130 0.000 2.575 887 I HA 0.521 4.692 4.170 0.001 0.000 0.285 887 I C 0.095 176.484 176.117 0.454 0.000 1.085 887 I CA -0.335 61.157 61.300 0.319 0.000 1.403 887 I CB 0.635 38.804 38.000 0.281 0.000 1.409 887 I HN 0.361 nan 8.210 nan 0.000 0.557 888 K N 4.027 124.686 120.400 0.430 0.000 2.130 888 K HA 0.285 4.606 4.320 0.001 0.000 0.268 888 K C 0.533 177.272 176.600 0.232 0.000 0.983 888 K CA -0.685 55.821 56.287 0.365 0.000 0.893 888 K CB 2.436 35.046 32.500 0.183 0.000 1.066 888 K HN 0.604 nan 8.250 nan 0.000 0.450 889 I N 2.198 122.618 120.570 -0.250 0.000 2.353 889 I HA -0.181 3.989 4.170 0.001 0.000 0.248 889 I C 1.963 177.951 176.117 -0.216 0.000 1.119 889 I CA 1.579 62.475 61.300 -0.673 0.000 1.417 889 I CB -0.106 36.951 38.000 -1.572 0.000 1.078 889 I HN 0.744 nan 8.210 nan 0.000 0.421 890 E N -0.199 119.914 120.200 -0.146 0.000 2.396 890 E HA -0.145 4.206 4.350 0.001 0.000 0.200 890 E C 0.859 177.428 176.600 -0.051 0.000 1.023 890 E CA 0.836 57.187 56.400 -0.082 0.000 0.857 890 E CB 0.023 29.696 29.700 -0.044 0.000 0.775 890 E HN 0.423 nan 8.360 nan 0.000 0.525 891 S N -0.003 115.651 115.700 -0.077 0.000 2.506 891 S HA 0.266 4.736 4.470 0.001 0.000 0.245 891 S C -0.931 173.153 174.600 -0.859 0.000 1.088 891 S CA -0.330 57.746 58.200 -0.207 0.000 1.099 891 S CB 0.000 63.023 63.200 -0.296 0.000 0.805 891 S HN 0.112 nan 8.310 nan 0.000 0.461 892 F N -0.742 119.100 119.950 -0.180 0.000 2.789 892 F HA 0.562 5.089 4.527 0.001 0.000 0.319 892 F C -0.739 174.916 175.800 -0.240 0.000 1.168 892 F CA -1.099 56.748 58.000 -0.255 0.000 0.934 892 F CB 1.342 40.134 39.000 -0.347 0.000 1.375 892 F HN -0.290 nan 8.300 nan 0.000 0.480 893 V N 2.134 122.053 119.914 0.009 0.000 2.498 893 V HA 0.321 4.442 4.120 0.001 0.000 0.283 893 V C -1.121 174.910 176.094 -0.105 0.000 1.015 893 V CA -0.763 61.480 62.300 -0.096 0.000 0.867 893 V CB 1.538 33.306 31.823 -0.091 0.000 1.025 893 V HN 0.567 nan 8.190 nan 0.000 0.441 894 V N 5.311 125.109 119.914 -0.193 0.000 2.461 894 V HA 0.607 4.727 4.120 0.001 0.000 0.275 894 V C 0.002 176.008 176.094 -0.147 0.000 1.047 894 V CA 0.302 62.484 62.300 -0.197 0.000 0.955 894 V CB 1.457 33.060 31.823 -0.367 0.000 0.988 894 V HN 1.023 nan 8.190 nan 0.000 0.471 895 E N 4.419 124.574 120.200 -0.074 0.000 2.248 895 E HA 0.338 4.688 4.350 0.001 0.000 0.267 895 E C -1.231 175.361 176.600 -0.014 0.000 0.877 895 E CA -0.823 55.548 56.400 -0.048 0.000 0.759 895 E CB 1.847 31.528 29.700 -0.032 0.000 1.182 895 E HN 0.821 nan 8.360 nan 0.000 0.418 896 D N 4.088 124.482 120.400 -0.011 0.000 2.348 896 D HA 0.098 4.739 4.640 0.001 0.000 0.253 896 D C 1.216 177.515 176.300 -0.002 0.000 1.161 896 D CA -0.068 53.935 54.000 0.007 0.000 0.876 896 D CB 0.707 41.514 40.800 0.012 0.000 1.160 896 D HN 0.544 nan 8.370 nan 0.000 0.459 897 I N 3.313 123.880 120.570 -0.007 0.000 2.091 897 I HA -0.306 3.864 4.170 0.001 0.000 0.239 897 I C 2.242 178.350 176.117 -0.015 0.000 1.061 897 I CA 1.427 62.715 61.300 -0.019 0.000 1.317 897 I CB -0.374 37.595 38.000 -0.052 0.000 1.031 897 I HN 0.545 nan 8.210 nan 0.000 0.401 898 A N 0.283 123.095 122.820 -0.013 0.000 2.015 898 A HA -0.173 4.148 4.320 0.001 0.000 0.219 898 A C 2.330 179.910 177.584 -0.006 0.000 1.163 898 A CA 2.293 54.324 52.037 -0.010 0.000 0.646 898 A CB -0.807 18.189 19.000 -0.007 0.000 0.806 898 A HN 0.586 nan 8.150 nan 0.000 0.448 899 T N -6.321 108.230 114.554 -0.005 0.000 2.999 899 T HA 0.427 4.777 4.350 0.001 0.000 0.247 899 T C 1.530 176.224 174.700 -0.010 0.000 1.012 899 T CA 1.137 63.233 62.100 -0.006 0.000 1.048 899 T CB 0.263 69.128 68.868 -0.004 0.000 1.020 899 T HN 1.648 nan 8.240 nan 0.000 0.478 900 G N 1.124 109.917 108.800 -0.011 0.000 2.176 900 G HA2 -0.236 3.725 3.960 0.001 0.000 0.253 900 G HA3 -0.236 3.725 3.960 0.001 0.000 0.253 900 G C 0.290 175.174 174.900 -0.026 0.000 0.979 900 G CA 0.126 45.217 45.100 -0.016 0.000 0.641 900 G HN 1.217 nan 8.290 nan 0.000 0.530 901 V N 0.850 120.747 119.914 -0.028 0.000 2.788 901 V HA 0.475 4.596 4.120 0.001 0.000 0.307 901 V C 0.270 176.326 176.094 -0.064 0.000 1.069 901 V CA 0.676 62.950 62.300 -0.043 0.000 1.173 901 V CB 1.117 32.918 31.823 -0.036 0.000 0.925 901 V HN 0.445 nan 8.190 nan 0.000 0.492 902 Q N 4.403 124.150 119.800 -0.089 0.000 2.330 902 Q HA 0.471 4.812 4.340 0.001 0.000 0.269 902 Q C -0.637 175.251 176.000 -0.187 0.000 1.022 902 Q CA -0.415 55.313 55.803 -0.124 0.000 0.796 902 Q CB 2.112 30.786 28.738 -0.107 0.000 1.271 902 Q HN 0.888 nan 8.270 nan 0.000 0.450 903 T N 2.102 116.490 114.554 -0.276 0.000 2.912 903 T HA 0.682 5.032 4.350 0.001 0.000 0.288 903 T C -1.179 173.176 174.700 -0.575 0.000 1.030 903 T CA -0.565 61.265 62.100 -0.449 0.000 1.020 903 T CB 0.684 69.202 68.868 -0.583 0.000 1.056 903 T HN 0.441 nan 8.240 nan 0.000 0.480 904 L N 4.625 125.484 121.223 -0.606 0.000 2.342 904 L HA 0.505 4.845 4.340 0.001 0.000 0.276 904 L C -1.241 175.300 176.870 -0.549 0.000 0.997 904 L CA -0.945 53.603 54.840 -0.487 0.000 0.838 904 L CB 1.027 42.916 42.059 -0.283 0.000 1.224 904 L HN 0.660 nan 8.230 nan 0.000 0.416 905 Y N 0.401 120.522 120.300 -0.298 0.000 2.420 905 Y HA 0.276 4.826 4.550 0.001 0.000 0.334 905 Y C 1.180 176.932 175.900 -0.247 0.000 1.094 905 Y CA -0.587 57.344 58.100 -0.281 0.000 1.126 905 Y CB 2.064 40.296 38.460 -0.380 0.000 1.217 905 Y HN 0.591 nan 8.280 nan 0.000 0.462 906 S N -0.113 115.579 115.700 -0.013 0.000 2.526 906 S HA 0.366 4.837 4.470 0.001 0.000 0.220 906 S C -0.162 174.407 174.600 -0.052 0.000 1.017 906 S CA -0.275 57.896 58.200 -0.047 0.000 0.930 906 S CB 0.044 63.231 63.200 -0.022 0.000 0.856 906 S HN 0.615 nan 8.310 nan 0.000 0.497 907 K N 0.220 120.594 120.400 -0.044 0.000 2.615 907 K HA 0.249 4.570 4.320 0.001 0.000 0.249 907 K C -1.013 175.581 176.600 -0.011 0.000 0.977 907 K CA -0.615 55.667 56.287 -0.008 0.000 0.833 907 K CB 0.954 33.491 32.500 0.063 0.000 1.208 907 K HN 0.126 nan 8.250 nan 0.000 0.443 908 W N 2.599 123.864 121.300 -0.058 0.000 2.313 908 W HA -0.259 4.402 4.660 0.001 0.000 0.293 908 W C 2.085 178.572 176.519 -0.053 0.000 1.216 908 W CA 1.299 58.556 57.345 -0.147 0.000 1.223 908 W CB -0.103 29.099 29.460 -0.429 0.000 1.138 908 W HN 0.673 nan 8.180 nan 0.000 0.535 909 K N 0.596 121.135 120.400 0.232 0.000 2.144 909 K HA -0.263 4.058 4.320 0.001 0.000 0.209 909 K C 0.924 177.592 176.600 0.113 0.000 1.047 909 K CA 2.245 58.635 56.287 0.171 0.000 0.927 909 K CB -0.396 32.187 32.500 0.138 0.000 0.716 909 K HN 0.124 nan 8.250 nan 0.000 0.454 910 D N -0.593 119.814 120.400 0.012 0.000 2.360 910 D HA -0.026 4.614 4.640 0.001 0.000 0.210 910 D C -0.042 175.964 176.300 -0.490 0.000 1.047 910 D CA -0.005 53.909 54.000 -0.143 0.000 0.854 910 D CB 0.021 40.834 40.800 0.023 0.000 0.936 910 D HN 0.108 nan 8.370 nan 0.000 0.514 911 F N 2.660 122.196 119.950 -0.689 0.000 2.421 911 F HA 0.212 4.739 4.527 0.001 0.000 0.358 911 F C -0.305 175.365 175.800 -0.217 0.000 1.115 911 F CA -1.183 56.238 58.000 -0.964 0.000 1.160 911 F CB -0.277 38.115 39.000 -1.014 0.000 1.123 911 F HN -0.121 nan 8.300 nan 0.000 0.508 912 H N 7.896 127.148 119.070 0.304 0.000 2.661 912 H HA 0.424 4.980 4.556 0.001 0.000 0.290 912 H C -0.735 174.674 175.328 0.134 0.000 1.082 912 H CA -0.533 55.578 56.048 0.106 0.000 1.234 912 H CB 0.533 30.357 29.762 0.103 0.000 1.387 912 H HN 0.492 nan 8.280 nan 0.000 0.476 913 F N -1.384 118.432 119.950 -0.224 0.000 2.726 913 F HA 0.399 4.926 4.527 0.001 0.000 0.324 913 F C -0.187 175.522 175.800 -0.153 0.000 1.140 913 F CA -1.713 56.163 58.000 -0.208 0.000 0.964 913 F CB 0.960 39.689 39.000 -0.451 0.000 1.399 913 F HN 0.061 nan 8.300 nan 0.000 0.491 914 E N 1.932 122.072 120.200 -0.101 0.000 1.939 914 E HA 0.054 4.404 4.350 0.001 0.000 0.259 914 E C -0.865 175.503 176.600 -0.387 0.000 1.259 914 E CA 0.204 56.490 56.400 -0.191 0.000 0.971 914 E CB 0.100 29.781 29.700 -0.032 0.000 1.055 914 E HN 0.482 nan 8.360 nan 0.000 0.420 915 K N 3.759 123.775 120.400 -0.639 0.000 2.250 915 K HA 0.236 4.557 4.320 0.001 0.000 0.285 915 K C 0.064 176.473 176.600 -0.317 0.000 1.097 915 K CA -0.521 55.393 56.287 -0.622 0.000 0.913 915 K CB 0.805 32.882 32.500 -0.705 0.000 1.179 915 K HN 0.207 nan 8.250 nan 0.000 0.462 916 I N 5.111 125.558 120.570 -0.205 0.000 2.371 916 I HA 0.213 4.383 4.170 0.001 0.000 0.290 916 I C -2.068 173.960 176.117 -0.149 0.000 1.028 916 I CA -3.278 57.935 61.300 -0.146 0.000 1.345 916 I CB 0.435 38.382 38.000 -0.089 0.000 1.407 916 I HN 0.247 nan 8.210 nan 0.000 0.501 917 P HA 0.017 nan 4.420 nan 0.000 0.269 917 P C -0.383 176.895 177.300 -0.036 0.000 1.215 917 P CA -0.192 62.840 63.100 -0.112 0.000 0.780 917 P CB 0.370 32.015 31.700 -0.091 0.000 0.898 918 F N 2.354 122.193 119.950 -0.184 0.000 2.506 918 F HA 0.149 4.677 4.527 0.001 0.000 0.371 918 F C 0.342 176.119 175.800 -0.039 0.000 1.078 918 F CA -0.176 57.743 58.000 -0.135 0.000 1.195 918 F CB -0.134 38.748 39.000 -0.197 0.000 1.099 918 F HN 0.171 nan 8.300 nan 0.000 0.548 919 D N 8.405 128.501 120.400 -0.506 0.000 2.464 919 D HA 0.380 5.020 4.640 0.001 0.000 0.243 919 D C -1.916 174.072 176.300 -0.521 0.000 1.104 919 D CA -2.212 51.564 54.000 -0.373 0.000 0.883 919 D CB 1.402 42.076 40.800 -0.209 0.000 1.050 919 D HN 0.220 nan 8.370 nan 0.000 0.524 920 P HA -0.245 nan 4.420 nan 0.000 0.219 920 P C 1.079 178.354 177.300 -0.043 0.000 1.145 920 P CA 1.331 64.367 63.100 -0.107 0.000 0.813 920 P CB 0.228 32.016 31.700 0.147 0.000 0.771 921 A N -0.520 122.242 122.820 -0.097 0.000 1.863 921 A HA -0.275 4.046 4.320 0.001 0.000 0.218 921 A C 1.645 179.180 177.584 -0.082 0.000 1.233 921 A CA 1.828 53.828 52.037 -0.062 0.000 0.655 921 A CB -1.339 17.616 19.000 -0.075 0.000 0.839 921 A HN 0.201 nan 8.150 nan 0.000 0.454 922 E N -1.330 118.781 120.200 -0.148 0.000 3.473 922 E HA 0.346 4.697 4.350 0.001 0.000 0.309 922 E C 0.246 176.703 176.600 -0.238 0.000 1.502 922 E CA 0.174 56.484 56.400 -0.151 0.000 1.525 922 E CB -0.001 29.611 29.700 -0.147 0.000 1.183 922 E HN 0.372 nan 8.360 nan 0.000 0.757 923 M N 0.000 119.450 119.600 -0.249 0.000 2.572 923 M HA 0.000 4.481 4.480 0.001 0.000 0.227 923 M CA 0.000 55.062 55.300 -0.397 0.000 0.988 923 M CB 0.000 32.470 32.600 -0.217 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411