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 2qfd_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 0.000 176.650 176.600 0.083 0.000 0.988 803 K CA 0.000 56.333 56.287 0.076 0.000 0.838 803 K CB 0.000 32.553 32.500 0.088 0.000 1.064 804 E N 1.593 121.852 120.200 0.099 0.000 2.277 804 E HA 0.212 4.571 4.350 0.015 0.000 0.274 804 E C -0.903 175.766 176.600 0.114 0.000 1.022 804 E CA -0.645 55.810 56.400 0.091 0.000 0.853 804 E CB 1.078 30.826 29.700 0.081 0.000 1.086 804 E HN 0.304 nan 8.360 nan 0.000 0.397 805 N N 2.628 121.384 118.700 0.092 0.000 2.454 805 N HA 0.026 4.775 4.740 0.015 0.000 0.254 805 N C -1.245 174.350 175.510 0.142 0.000 1.228 805 N CA 0.650 53.764 53.050 0.106 0.000 0.900 805 N CB 0.484 39.010 38.487 0.065 0.000 1.089 805 N HN 0.324 nan 8.380 nan 0.000 0.449 806 K N 1.681 122.177 120.400 0.161 0.000 2.466 806 K HA 0.430 4.759 4.320 0.015 0.000 0.260 806 K C -0.812 175.861 176.600 0.122 0.000 1.011 806 K CA -0.911 55.467 56.287 0.152 0.000 0.871 806 K CB 1.810 34.400 32.500 0.150 0.000 1.404 806 K HN 0.410 nan 8.250 nan 0.000 0.450 807 K N 1.208 121.617 120.400 0.015 0.000 2.156 807 K HA 0.525 4.854 4.320 0.015 0.000 0.250 807 K C -0.733 175.767 176.600 -0.166 0.000 0.955 807 K CA -0.683 55.500 56.287 -0.173 0.000 0.855 807 K CB 1.125 33.503 32.500 -0.204 0.000 1.101 807 K HN 0.299 nan 8.250 nan 0.000 0.434 808 L N 4.046 125.134 121.223 -0.225 0.000 2.356 808 L HA 0.515 4.864 4.340 0.015 0.000 0.277 808 L C -0.860 175.965 176.870 -0.076 0.000 0.996 808 L CA -0.842 53.889 54.840 -0.182 0.000 0.822 808 L CB 1.056 42.898 42.059 -0.362 0.000 1.256 808 L HN 0.404 nan 8.230 nan 0.000 0.413 809 L N 2.111 123.344 121.223 0.017 0.000 2.354 809 L HA 0.444 4.793 4.340 0.015 0.000 0.269 809 L C 0.019 176.948 176.870 0.100 0.000 1.005 809 L CA -0.736 54.138 54.840 0.057 0.000 0.819 809 L CB 2.432 44.498 42.059 0.011 0.000 1.311 809 L HN 0.637 nan 8.230 nan 0.000 0.423 810 C N 1.970 121.344 119.300 0.123 0.000 2.592 810 C HA 0.002 4.471 4.460 0.015 0.000 0.408 810 C C 2.022 177.015 174.990 0.005 0.000 1.436 810 C CA -0.143 58.939 59.018 0.108 0.000 1.595 810 C CB -0.332 27.649 27.740 0.402 0.000 2.487 810 C HN 0.958 nan 8.230 nan 0.000 0.610 811 R N 3.537 123.985 120.500 -0.087 0.000 2.200 811 R HA -0.103 4.246 4.340 0.015 0.000 0.234 811 R C 1.992 178.175 176.300 -0.196 0.000 1.127 811 R CA 1.973 58.003 56.100 -0.117 0.000 0.989 811 R CB -0.134 30.111 30.300 -0.092 0.000 0.869 811 R HN 0.902 nan 8.270 nan 0.000 0.459 812 K N -0.746 119.483 120.400 -0.284 0.000 2.189 812 K HA -0.064 4.264 4.320 0.015 0.000 0.218 812 K C 2.076 178.611 176.600 -0.109 0.000 1.031 812 K CA 0.929 57.035 56.287 -0.301 0.000 0.962 812 K CB -0.482 31.733 32.500 -0.475 0.000 1.005 812 K HN 0.346 nan 8.250 nan 0.000 0.459 813 C N 1.333 120.613 119.300 -0.033 0.000 2.419 813 C HA 0.138 4.607 4.460 0.015 0.000 0.281 813 C C 0.620 175.623 174.990 0.023 0.000 1.336 813 C CA 0.464 59.488 59.018 0.010 0.000 1.770 813 C CB -0.624 27.147 27.740 0.052 0.000 1.929 813 C HN 0.643 nan 8.230 nan 0.000 0.509 814 K N -0.432 119.989 120.400 0.034 0.000 3.470 814 K HA -0.141 4.187 4.320 0.015 0.000 0.305 814 K C 0.342 176.979 176.600 0.062 0.000 1.363 814 K CA 1.084 57.389 56.287 0.030 0.000 0.927 814 K CB -2.443 30.058 32.500 0.003 0.000 1.355 814 K HN 0.986 nan 8.250 nan 0.000 0.466 815 A N 1.209 124.098 122.820 0.115 0.000 2.425 815 A HA 0.369 4.698 4.320 0.015 0.000 0.249 815 A C 0.505 178.175 177.584 0.144 0.000 1.084 815 A CA -0.338 51.779 52.037 0.134 0.000 0.781 815 A CB 0.316 19.425 19.000 0.181 0.000 1.019 815 A HN 0.300 nan 8.150 nan 0.000 0.490 816 L N 2.703 123.983 121.223 0.095 0.000 2.462 816 L HA 0.419 4.768 4.340 0.015 0.000 0.272 816 L C 0.935 177.877 176.870 0.120 0.000 1.166 816 L CA 1.216 56.083 54.840 0.044 0.000 0.880 816 L CB 0.603 42.655 42.059 -0.012 0.000 1.142 816 L HN 0.773 nan 8.230 nan 0.000 0.473 817 A N 4.697 127.579 122.820 0.104 0.000 1.970 817 A HA 0.408 4.737 4.320 0.015 0.000 0.204 817 A C 0.697 178.443 177.584 0.270 0.000 1.325 817 A CA 0.747 52.933 52.037 0.249 0.000 0.767 817 A CB -0.305 18.781 19.000 0.144 0.000 0.949 817 A HN 0.994 nan 8.150 nan 0.000 0.481 818 C N -4.820 114.467 119.300 -0.023 0.000 3.249 818 C HA 0.746 5.215 4.460 0.015 0.000 0.350 818 C C -1.488 173.315 174.990 -0.313 0.000 1.431 818 C CA -1.585 57.382 59.018 -0.085 0.000 1.209 818 C CB -0.158 27.493 27.740 -0.148 0.000 1.546 818 C HN 0.381 nan 8.230 nan 0.000 0.450 819 Y N 0.492 120.760 120.300 -0.053 0.000 2.446 819 Y HA 0.501 5.058 4.550 0.012 0.000 0.338 819 Y C 1.964 177.797 175.900 -0.112 0.000 1.055 819 Y CA 0.332 58.397 58.100 -0.059 0.000 1.101 819 Y CB 2.071 40.521 38.460 -0.016 0.000 1.221 819 Y HN 0.920 nan 8.280 nan 0.000 0.460 820 T N -2.136 112.427 114.554 0.015 0.000 3.025 820 T HA -0.169 4.190 4.350 0.015 0.000 0.270 820 T C 1.712 176.421 174.700 0.014 0.000 1.126 820 T CA 1.079 63.099 62.100 -0.133 0.000 1.105 820 T CB -0.268 68.397 68.868 -0.339 0.000 0.884 820 T HN 0.709 nan 8.240 nan 0.000 0.522 821 A N 1.868 124.733 122.820 0.075 0.000 2.066 821 A HA 0.009 4.338 4.320 0.015 0.000 0.218 821 A C 1.964 179.572 177.584 0.039 0.000 1.157 821 A CA 1.131 53.203 52.037 0.059 0.000 0.670 821 A CB -0.250 18.767 19.000 0.030 0.000 0.804 821 A HN 0.526 nan 8.150 nan 0.000 0.453 822 D N -0.576 119.845 120.400 0.035 0.000 2.350 822 D HA 0.145 4.794 4.640 0.015 0.000 0.213 822 D C 0.301 176.575 176.300 -0.043 0.000 1.031 822 D CA 0.165 54.168 54.000 0.005 0.000 0.861 822 D CB 0.201 41.014 40.800 0.021 0.000 0.926 822 D HN 0.177 nan 8.370 nan 0.000 0.520 823 V N 1.883 121.774 119.914 -0.039 0.000 2.775 823 V HA 0.234 4.363 4.120 0.015 0.000 0.299 823 V C 0.562 176.655 176.094 -0.002 0.000 1.062 823 V CA -0.162 62.111 62.300 -0.045 0.000 1.063 823 V CB 1.333 33.161 31.823 0.007 0.000 0.994 823 V HN -0.019 nan 8.190 nan 0.000 0.483 824 R N 2.130 122.592 120.500 -0.064 0.000 2.725 824 R HA 0.584 4.933 4.340 0.015 0.000 0.277 824 R C -1.517 174.621 176.300 -0.270 0.000 0.987 824 R CA -0.761 55.288 56.100 -0.085 0.000 0.901 824 R CB 2.082 32.416 30.300 0.057 0.000 1.207 824 R HN 0.447 nan 8.270 nan 0.000 0.463 825 V N 4.045 123.754 119.914 -0.341 0.000 2.370 825 V HA 0.453 4.582 4.120 0.015 0.000 0.279 825 V C 0.680 176.526 176.094 -0.413 0.000 1.029 825 V CA -0.593 61.342 62.300 -0.608 0.000 0.870 825 V CB 1.305 32.742 31.823 -0.643 0.000 0.984 825 V HN 0.531 nan 8.190 nan 0.000 0.451 826 I N 4.430 124.701 120.570 -0.498 0.000 2.315 826 I HA 0.336 4.515 4.170 0.015 0.000 0.291 826 I C 0.631 176.581 176.117 -0.278 0.000 1.006 826 I CA -0.242 60.771 61.300 -0.478 0.000 1.265 826 I CB 1.086 38.621 38.000 -0.775 0.000 1.387 826 I HN 0.697 nan 8.210 nan 0.000 0.475 827 E N 5.474 125.568 120.200 -0.176 0.000 2.539 827 E HA -0.282 4.077 4.350 0.015 0.000 0.253 827 E C 0.537 177.092 176.600 -0.076 0.000 1.145 827 E CA 1.232 57.595 56.400 -0.061 0.000 0.738 827 E CB -1.262 28.432 29.700 -0.010 0.000 1.308 827 E HN 0.902 nan 8.360 nan 0.000 0.409 828 E N -3.424 116.675 120.200 -0.169 0.000 4.851 828 E HA -0.351 4.008 4.350 0.015 0.000 0.236 828 E C 1.068 177.503 176.600 -0.275 0.000 0.875 828 E CA 1.883 58.161 56.400 -0.204 0.000 1.939 828 E CB -1.852 27.777 29.700 -0.119 0.000 1.780 828 E HN 0.677 nan 8.360 nan 0.000 0.453 829 C N -0.212 118.947 119.300 -0.236 0.000 3.491 829 C HA 0.452 4.921 4.460 0.015 0.000 0.298 829 C C 0.450 175.150 174.990 -0.485 0.000 1.424 829 C CA -0.491 58.355 59.018 -0.286 0.000 1.772 829 C CB -0.687 26.921 27.740 -0.219 0.000 2.447 829 C HN 0.236 nan 8.230 nan 0.000 0.670 830 H N -0.353 118.444 119.070 -0.455 0.000 2.492 830 H HA 0.639 5.203 4.556 0.014 0.000 0.345 830 H C -1.439 173.416 175.328 -0.789 0.000 1.136 830 H CA 0.023 55.844 56.048 -0.378 0.000 1.202 830 H CB 0.810 30.466 29.762 -0.176 0.000 1.524 830 H HN 0.319 nan 8.280 nan 0.000 0.506 831 Y N 0.540 120.558 120.300 -0.471 0.000 2.331 831 Y HA 0.422 4.981 4.550 0.014 0.000 0.334 831 Y C 0.497 176.150 175.900 -0.412 0.000 0.960 831 Y CA -0.627 57.113 58.100 -0.599 0.000 1.130 831 Y CB 2.155 39.901 38.460 -1.189 0.000 1.164 831 Y HN 0.570 nan 8.280 nan 0.000 0.458 832 T N 2.239 116.616 114.554 -0.296 0.000 2.940 832 T HA 0.819 5.178 4.350 0.015 0.000 0.288 832 T C -1.276 173.268 174.700 -0.259 0.000 1.045 832 T CA -0.543 61.387 62.100 -0.282 0.000 1.018 832 T CB 1.038 69.699 68.868 -0.345 0.000 1.151 832 T HN 0.331 nan 8.240 nan 0.000 0.529 833 V N 3.263 123.008 119.914 -0.281 0.000 2.656 833 V HA 0.548 4.677 4.120 0.015 0.000 0.307 833 V C -0.313 175.735 176.094 -0.077 0.000 1.051 833 V CA -0.845 61.249 62.300 -0.342 0.000 0.893 833 V CB 1.721 32.928 31.823 -1.027 0.000 0.999 833 V HN 0.743 nan 8.190 nan 0.000 0.426 834 L N 3.083 124.297 121.223 -0.015 0.000 2.375 834 L HA 0.937 5.286 4.340 0.015 0.000 0.268 834 L C 0.744 177.699 176.870 0.140 0.000 1.058 834 L CA -0.142 54.745 54.840 0.079 0.000 0.803 834 L CB 1.488 43.574 42.059 0.046 0.000 1.212 834 L HN 0.956 nan 8.230 nan 0.000 0.451 835 G N 0.868 109.764 108.800 0.160 0.000 2.692 835 G HA2 -0.168 3.801 3.960 0.015 0.000 0.686 835 G HA3 -0.168 3.801 3.960 0.015 0.000 0.686 835 G C -0.191 174.847 174.900 0.230 0.000 1.243 835 G CA -0.461 44.744 45.100 0.174 0.000 0.782 835 G HN 0.725 nan 8.290 nan 0.000 0.625 836 D N 0.509 121.017 120.400 0.179 0.000 2.323 836 D HA 0.095 4.744 4.640 0.015 0.000 0.209 836 D C 2.619 179.023 176.300 0.173 0.000 0.973 836 D CA 1.285 55.385 54.000 0.166 0.000 0.874 836 D CB -0.038 40.828 40.800 0.110 0.000 0.930 836 D HN 0.785 nan 8.370 nan 0.000 0.521 837 A N 1.218 124.154 122.820 0.193 0.000 1.873 837 A HA -0.236 4.093 4.320 0.015 0.000 0.218 837 A C 2.030 179.773 177.584 0.266 0.000 1.193 837 A CA 1.191 53.349 52.037 0.202 0.000 0.629 837 A CB -1.086 18.045 19.000 0.218 0.000 0.826 837 A HN 0.254 nan 8.150 nan 0.000 0.447 838 F N 0.852 120.919 119.950 0.196 0.000 2.171 838 F HA -0.100 4.435 4.527 0.012 0.000 0.300 838 F C 2.029 178.073 175.800 0.407 0.000 1.090 838 F CA 1.897 60.063 58.000 0.276 0.000 1.293 838 F CB -0.200 38.942 39.000 0.237 0.000 1.013 838 F HN 0.165 nan 8.300 nan 0.000 0.486 839 K N -0.017 120.542 120.400 0.266 0.000 2.280 839 K HA -0.175 4.154 4.320 0.015 0.000 0.202 839 K C 1.721 178.157 176.600 -0.273 0.000 1.047 839 K CA 1.462 57.793 56.287 0.073 0.000 0.942 839 K CB -0.245 32.334 32.500 0.132 0.000 0.739 839 K HN 0.419 nan 8.250 nan 0.000 0.457 840 E N -0.310 119.830 120.200 -0.100 0.000 2.478 840 E HA -0.043 4.316 4.350 0.015 0.000 0.194 840 E C 1.103 177.642 176.600 -0.103 0.000 1.045 840 E CA 0.133 56.460 56.400 -0.122 0.000 0.868 840 E CB 0.213 29.897 29.700 -0.027 0.000 0.885 840 E HN 0.309 nan 8.360 nan 0.000 0.505 841 C N 0.479 119.752 119.300 -0.044 0.000 2.594 841 C HA 0.155 4.624 4.460 0.015 0.000 0.265 841 C C 0.607 175.613 174.990 0.026 0.000 1.351 841 C CA -0.484 58.596 59.018 0.103 0.000 1.744 841 C CB -1.334 26.609 27.740 0.339 0.000 1.890 841 C HN 0.285 nan 8.230 nan 0.000 0.551 842 F N -0.010 119.813 119.950 -0.213 0.000 2.620 842 F HA 0.832 5.368 4.527 0.015 0.000 0.320 842 F C -0.779 174.917 175.800 -0.173 0.000 1.069 842 F CA -1.461 56.342 58.000 -0.329 0.000 0.953 842 F CB 0.897 39.743 39.000 -0.256 0.000 1.322 842 F HN -0.158 nan 8.300 nan 0.000 0.479 843 V N -0.217 119.690 119.914 -0.012 0.000 2.823 843 V HA 0.892 5.021 4.120 0.015 0.000 0.312 843 V C -0.643 175.615 176.094 0.273 0.000 1.072 843 V CA -0.614 61.681 62.300 -0.008 0.000 0.937 843 V CB 0.883 32.695 31.823 -0.019 0.000 1.013 843 V HN 1.181 nan 8.190 nan 0.000 0.430 844 S N 2.726 118.554 115.700 0.213 0.000 2.568 844 S HA 0.866 5.345 4.470 0.015 0.000 0.302 844 S C -0.590 174.147 174.600 0.228 0.000 1.082 844 S CA -0.957 57.404 58.200 0.268 0.000 1.009 844 S CB 2.265 65.606 63.200 0.235 0.000 1.069 844 S HN 0.913 nan 8.310 nan 0.000 0.500 845 R N 1.401 122.078 120.500 0.295 0.000 2.510 845 R HA 0.382 4.731 4.340 0.015 0.000 0.294 845 R C -2.969 173.576 176.300 0.407 0.000 1.056 845 R CA -2.054 54.228 56.100 0.302 0.000 0.918 845 R CB 2.039 32.448 30.300 0.182 0.000 1.187 845 R HN 0.495 nan 8.270 nan 0.000 0.437 846 P HA -0.043 nan 4.420 nan 0.000 0.248 846 P C -0.827 176.615 177.300 0.236 0.000 1.550 846 P CA 0.159 63.390 63.100 0.218 0.000 1.252 846 P CB 0.002 31.768 31.700 0.110 0.000 1.869 847 H N 2.846 121.981 119.070 0.110 0.000 2.421 847 H HA 0.245 4.810 4.556 0.015 0.000 0.241 847 H C -1.530 173.839 175.328 0.068 0.000 1.428 847 H CA -1.766 54.342 56.048 0.101 0.000 1.136 847 H CB -0.114 29.748 29.762 0.166 0.000 1.612 847 H HN 0.421 nan 8.280 nan 0.000 0.537 848 P HA 0.080 nan 4.420 nan 0.000 0.297 848 P C 0.957 178.256 177.300 -0.002 0.000 1.303 848 P CA -0.404 62.708 63.100 0.019 0.000 0.753 848 P CB 2.086 33.777 31.700 -0.014 0.000 1.281 849 K N -0.598 119.776 120.400 -0.045 0.000 2.267 849 K HA 0.221 4.549 4.320 0.015 0.000 0.213 849 K C -1.577 175.002 176.600 -0.035 0.000 1.060 849 K CA 0.905 57.175 56.287 -0.029 0.000 0.935 849 K CB -1.106 31.375 32.500 -0.033 0.000 1.096 849 K HN 0.526 nan 8.250 nan 0.000 0.468 850 P HA 0.421 nan 4.420 nan 0.000 0.271 850 P C -1.382 175.863 177.300 -0.092 0.000 1.579 850 P CA -0.364 62.674 63.100 -0.104 0.000 1.295 850 P CB 1.490 33.124 31.700 -0.110 0.000 1.136 851 K N 2.132 122.484 120.400 -0.080 0.000 2.836 851 K HA 0.099 4.428 4.320 0.015 0.000 0.236 851 K C -0.011 176.571 176.600 -0.030 0.000 1.015 851 K CA -0.066 56.200 56.287 -0.035 0.000 1.194 851 K CB -0.170 32.331 32.500 0.002 0.000 1.002 851 K HN 0.490 nan 8.250 nan 0.000 0.479 852 Q N -1.161 118.588 119.800 -0.086 0.000 0.292 852 Q HA -0.135 4.214 4.340 0.015 0.000 0.246 852 Q C -0.794 175.231 176.000 0.041 0.000 1.093 852 Q CA 0.304 56.087 55.803 -0.034 0.000 0.216 852 Q CB -0.610 28.149 28.738 0.035 0.000 5.642 852 Q HN 0.283 nan 8.270 nan 0.000 0.289 853 F N -0.703 119.235 119.950 -0.019 0.000 2.622 853 F HA 0.187 4.723 4.527 0.014 0.000 0.318 853 F C 0.857 176.529 175.800 -0.214 0.000 1.135 853 F CA -0.255 57.678 58.000 -0.113 0.000 1.015 853 F CB 1.810 40.761 39.000 -0.082 0.000 1.275 853 F HN 0.676 nan 8.300 nan 0.000 0.457 854 S N 1.362 117.002 115.700 -0.099 0.000 2.363 854 S HA -0.176 4.303 4.470 0.015 0.000 0.218 854 S C 1.830 176.302 174.600 -0.214 0.000 1.035 854 S CA 2.212 60.326 58.200 -0.143 0.000 1.043 854 S CB -0.296 62.826 63.200 -0.130 0.000 0.986 854 S HN 0.693 nan 8.310 nan 0.000 0.423 855 S N 0.961 116.404 115.700 -0.427 0.000 2.650 855 S HA 0.355 4.833 4.470 0.015 0.000 0.219 855 S C 0.203 174.727 174.600 -0.126 0.000 0.960 855 S CA -0.309 57.712 58.200 -0.297 0.000 0.925 855 S CB -1.024 62.003 63.200 -0.289 0.000 0.775 855 S HN 0.710 nan 8.310 nan 0.000 0.525 856 F N -1.955 118.034 119.950 0.064 0.000 2.878 856 F HA 0.560 5.096 4.527 0.016 0.000 0.322 856 F C -1.137 174.752 175.800 0.148 0.000 1.154 856 F CA -1.359 56.706 58.000 0.109 0.000 0.896 856 F CB 0.811 39.874 39.000 0.106 0.000 1.313 856 F HN -0.052 nan 8.300 nan 0.000 0.451 857 E N 2.354 122.835 120.200 0.468 0.000 2.113 857 E HA 0.235 4.594 4.350 0.015 0.000 0.273 857 E C -1.078 175.708 176.600 0.311 0.000 0.924 857 E CA -0.845 55.742 56.400 0.312 0.000 0.764 857 E CB 1.352 31.152 29.700 0.166 0.000 1.104 857 E HN 0.645 nan 8.360 nan 0.000 0.406 858 K N 4.245 124.819 120.400 0.290 0.000 2.350 858 K HA 0.111 4.439 4.320 0.015 0.000 0.279 858 K C 0.411 177.074 176.600 0.105 0.000 1.027 858 K CA 0.112 56.519 56.287 0.200 0.000 0.969 858 K CB 0.634 33.146 32.500 0.020 0.000 0.954 858 K HN 0.592 nan 8.250 nan 0.000 0.474 859 R N 2.101 122.681 120.500 0.133 0.000 2.412 859 R HA 0.256 4.605 4.340 0.015 0.000 0.212 859 R C -0.303 176.073 176.300 0.127 0.000 0.878 859 R CA 0.076 56.245 56.100 0.115 0.000 1.022 859 R CB 1.232 31.610 30.300 0.129 0.000 1.265 859 R HN 0.625 nan 8.270 nan 0.000 0.620 860 A N 0.795 123.713 122.820 0.162 0.000 2.564 860 A HA 0.543 4.871 4.320 0.015 0.000 0.291 860 A C -1.560 176.119 177.584 0.158 0.000 1.102 860 A CA -0.780 51.367 52.037 0.183 0.000 0.660 860 A CB 1.388 20.498 19.000 0.182 0.000 1.283 860 A HN -0.046 nan 8.150 nan 0.000 0.430 861 K N 0.249 120.725 120.400 0.128 0.000 2.156 861 K HA 0.717 5.046 4.320 0.015 0.000 0.250 861 K C -0.899 175.490 176.600 -0.352 0.000 0.955 861 K CA -0.472 55.749 56.287 -0.109 0.000 0.855 861 K CB 1.884 34.324 32.500 -0.100 0.000 1.101 861 K HN 0.682 nan 8.250 nan 0.000 0.434 862 I N -0.889 119.302 120.570 -0.631 0.000 2.509 862 I HA 0.577 4.756 4.170 0.015 0.000 0.293 862 I C -1.158 174.383 176.117 -0.961 0.000 1.020 862 I CA -0.874 60.115 61.300 -0.518 0.000 1.088 862 I CB 1.058 38.963 38.000 -0.157 0.000 1.267 862 I HN 0.333 nan 8.210 nan 0.000 0.430 863 F N 3.559 123.419 119.950 -0.151 0.000 2.631 863 F HA 0.506 5.041 4.527 0.014 0.000 0.328 863 F C 0.236 175.562 175.800 -0.790 0.000 1.067 863 F CA -1.252 56.488 58.000 -0.434 0.000 0.969 863 F CB 0.924 39.760 39.000 -0.272 0.000 1.332 863 F HN 0.595 nan 8.300 nan 0.000 0.490 864 C N 2.109 120.862 119.300 -0.912 0.000 2.638 864 C HA 0.414 4.882 4.460 0.015 0.000 0.410 864 C C 1.719 176.478 174.990 -0.385 0.000 1.404 864 C CA 0.052 58.493 59.018 -0.962 0.000 1.651 864 C CB -1.071 26.429 27.740 -0.401 0.000 2.495 864 C HN 0.926 nan 8.230 nan 0.000 0.606 865 A N 6.159 128.789 122.820 -0.316 0.000 2.178 865 A HA -0.047 4.282 4.320 0.015 0.000 0.218 865 A C 1.312 178.836 177.584 -0.102 0.000 1.157 865 A CA 0.866 52.805 52.037 -0.164 0.000 0.689 865 A CB -0.282 18.628 19.000 -0.150 0.000 0.787 865 A HN 0.919 nan 8.150 nan 0.000 0.465 866 R N 0.466 120.918 120.500 -0.081 0.000 2.296 866 R HA 0.148 4.497 4.340 0.015 0.000 0.323 866 R C 0.718 176.989 176.300 -0.048 0.000 1.067 866 R CA -0.143 55.933 56.100 -0.040 0.000 0.946 866 R CB 0.276 30.575 30.300 -0.001 0.000 0.991 866 R HN 0.544 nan 8.270 nan 0.000 0.448 867 Q N 1.741 121.514 119.800 -0.046 0.000 2.268 867 Q HA -0.295 4.054 4.340 0.015 0.000 0.213 867 Q C 0.682 176.655 176.000 -0.045 0.000 0.995 867 Q CA 2.125 57.898 55.803 -0.049 0.000 0.901 867 Q CB -0.084 28.630 28.738 -0.039 0.000 0.921 867 Q HN 0.592 nan 8.270 nan 0.000 0.421 868 N N -1.024 117.657 118.700 -0.032 0.000 2.395 868 N HA -0.015 4.733 4.740 0.015 0.000 0.175 868 N C 1.301 176.796 175.510 -0.025 0.000 1.029 868 N CA 0.575 53.609 53.050 -0.027 0.000 0.897 868 N CB -0.141 38.336 38.487 -0.017 0.000 0.991 868 N HN 0.143 nan 8.380 nan 0.000 0.441 869 C N -0.118 119.170 119.300 -0.020 0.000 3.529 869 C HA 0.167 4.636 4.460 0.015 0.000 0.288 869 C C 0.824 175.813 174.990 -0.001 0.000 1.353 869 C CA 0.533 59.549 59.018 -0.003 0.000 1.705 869 C CB -0.795 26.958 27.740 0.022 0.000 2.156 869 C HN 0.471 nan 8.230 nan 0.000 0.555 870 S N 0.636 116.319 115.700 -0.030 0.000 3.698 870 S HA -0.221 4.258 4.470 0.015 0.000 0.338 870 S C -0.260 174.398 174.600 0.096 0.000 1.089 870 S CA 0.865 59.042 58.200 -0.037 0.000 0.991 870 S CB -1.988 61.132 63.200 -0.133 0.000 0.909 870 S HN 0.868 nan 8.310 nan 0.000 0.485 871 H N 1.757 120.808 119.070 -0.032 0.000 2.707 871 H HA 0.452 5.016 4.556 0.014 0.000 0.359 871 H C 0.033 175.407 175.328 0.077 0.000 1.113 871 H CA -0.052 56.025 56.048 0.048 0.000 1.422 871 H CB 0.572 30.387 29.762 0.087 0.000 1.443 871 H HN 0.288 nan 8.280 nan 0.000 0.591 872 D N 3.192 123.423 120.400 -0.282 0.000 2.338 872 D HA 0.005 4.653 4.640 0.015 0.000 0.255 872 D C -0.116 176.066 176.300 -0.196 0.000 1.237 872 D CA -0.044 53.814 54.000 -0.237 0.000 0.883 872 D CB 0.223 40.938 40.800 -0.141 0.000 1.087 872 D HN 0.464 nan 8.370 nan 0.000 0.485 873 W N 3.324 124.417 121.300 -0.344 0.000 2.683 873 W HA 0.390 5.058 4.660 0.012 0.000 0.267 873 W C 1.184 177.708 176.519 0.008 0.000 1.243 873 W CA 0.486 57.730 57.345 -0.168 0.000 1.380 873 W CB -0.103 29.390 29.460 0.055 0.000 1.063 873 W HN 0.575 nan 8.180 nan 0.000 0.599 874 G N -0.117 108.752 108.800 0.114 0.000 2.398 874 G HA2 0.277 4.246 3.960 0.015 0.000 0.251 874 G HA3 0.277 4.246 3.960 0.015 0.000 0.251 874 G C -1.378 173.517 174.900 -0.008 0.000 1.277 874 G CA -0.377 44.778 45.100 0.091 0.000 0.927 874 G HN 0.079 nan 8.290 nan 0.000 0.477 875 I N -2.669 117.923 120.570 0.037 0.000 3.067 875 I HA 0.805 4.984 4.170 0.015 0.000 0.312 875 I C -0.845 175.273 176.117 0.003 0.000 1.073 875 I CA -1.141 60.190 61.300 0.051 0.000 1.016 875 I CB 2.555 40.667 38.000 0.187 0.000 1.227 875 I HN 0.593 nan 8.210 nan 0.000 0.456 876 H N 2.880 121.948 119.070 -0.003 0.000 2.539 876 H HA 0.696 5.260 4.556 0.014 0.000 0.332 876 H C -1.244 174.086 175.328 0.002 0.000 1.031 876 H CA -0.345 55.699 56.048 -0.006 0.000 1.206 876 H CB 1.963 31.770 29.762 0.075 0.000 1.446 876 H HN 0.704 nan 8.280 nan 0.000 0.496 877 V N 1.999 121.863 119.914 -0.084 0.000 3.156 877 V HA 0.563 4.692 4.120 0.015 0.000 0.311 877 V C -0.666 175.461 176.094 0.054 0.000 1.208 877 V CA -1.180 61.113 62.300 -0.011 0.000 1.063 877 V CB 2.267 33.925 31.823 -0.275 0.000 1.098 877 V HN 0.634 nan 8.190 nan 0.000 0.452 878 K N 1.048 121.520 120.400 0.119 0.000 2.293 878 K HA 0.464 4.793 4.320 0.015 0.000 0.267 878 K C -2.070 174.649 176.600 0.199 0.000 1.010 878 K CA -0.593 55.782 56.287 0.146 0.000 0.875 878 K CB 1.095 33.670 32.500 0.125 0.000 1.106 878 K HN 0.850 nan 8.250 nan 0.000 0.450 879 Y N 5.880 126.216 120.300 0.060 0.000 2.328 879 Y HA 0.220 4.778 4.550 0.015 0.000 0.333 879 Y C 0.147 176.140 175.900 0.154 0.000 0.958 879 Y CA -0.228 57.923 58.100 0.084 0.000 1.167 879 Y CB 0.648 39.072 38.460 -0.060 0.000 1.151 879 Y HN 0.901 nan 8.280 nan 0.000 0.470 880 K N 1.586 121.738 120.400 -0.413 0.000 2.081 880 K HA -0.329 4.000 4.320 0.015 0.000 0.150 880 K C 0.670 177.124 176.600 -0.244 0.000 0.905 880 K CA 2.172 58.236 56.287 -0.372 0.000 0.333 880 K CB -1.501 30.738 32.500 -0.435 0.000 0.733 880 K HN 0.630 nan 8.250 nan 0.000 0.766 881 T N 0.871 115.170 114.554 -0.425 0.000 3.092 881 T HA 0.336 4.694 4.350 0.015 0.000 0.258 881 T C -0.682 173.592 174.700 -0.710 0.000 1.031 881 T CA -0.113 61.627 62.100 -0.601 0.000 0.925 881 T CB -0.026 68.403 68.868 -0.731 0.000 1.036 881 T HN 0.196 nan 8.240 nan 0.000 0.544 882 F N 1.812 121.813 119.950 0.086 0.000 2.538 882 F HA 0.615 5.151 4.527 0.015 0.000 0.325 882 F C -0.206 175.662 175.800 0.114 0.000 1.066 882 F CA -1.648 56.430 58.000 0.129 0.000 0.946 882 F CB 1.127 40.249 39.000 0.204 0.000 1.199 882 F HN -0.131 nan 8.300 nan 0.000 0.473 883 E N 3.158 123.560 120.200 0.335 0.000 2.092 883 E HA 0.601 4.960 4.350 0.015 0.000 0.271 883 E C -0.669 176.106 176.600 0.292 0.000 0.919 883 E CA -0.438 56.151 56.400 0.314 0.000 0.760 883 E CB 1.061 30.957 29.700 0.326 0.000 1.106 883 E HN 0.605 nan 8.360 nan 0.000 0.408 884 I N -1.476 119.069 120.570 -0.043 0.000 2.994 884 I HA 0.736 4.915 4.170 0.015 0.000 0.306 884 I C -2.819 172.790 176.117 -0.847 0.000 1.195 884 I CA -3.040 58.067 61.300 -0.322 0.000 1.001 884 I CB 3.192 41.054 38.000 -0.229 0.000 1.244 884 I HN 0.164 nan 8.210 nan 0.000 0.437 885 P HA 0.393 nan 4.420 nan 0.000 0.292 885 P C -1.060 176.050 177.300 -0.317 0.000 1.283 885 P CA -0.461 62.335 63.100 -0.507 0.000 0.835 885 P CB 2.514 34.025 31.700 -0.316 0.000 1.017 886 V N 4.394 124.159 119.914 -0.247 0.000 2.604 886 V HA 0.505 4.634 4.120 0.015 0.000 0.305 886 V C 0.462 176.567 176.094 0.018 0.000 1.043 886 V CA -0.707 61.499 62.300 -0.157 0.000 0.888 886 V CB 1.735 33.433 31.823 -0.209 0.000 0.995 886 V HN 0.465 nan 8.190 nan 0.000 0.429 887 I N 0.748 121.393 120.570 0.124 0.000 2.689 887 I HA 0.667 4.846 4.170 0.015 0.000 0.299 887 I C -0.522 175.874 176.117 0.465 0.000 1.059 887 I CA -0.988 60.489 61.300 0.295 0.000 1.055 887 I CB 2.106 40.241 38.000 0.226 0.000 1.243 887 I HN 0.365 nan 8.210 nan 0.000 0.425 888 K N 3.885 124.536 120.400 0.419 0.000 2.258 888 K HA 0.368 4.697 4.320 0.015 0.000 0.284 888 K C 0.693 177.413 176.600 0.200 0.000 1.051 888 K CA -0.358 56.112 56.287 0.305 0.000 0.923 888 K CB 2.244 34.842 32.500 0.164 0.000 1.046 888 K HN 0.698 nan 8.250 nan 0.000 0.474 889 I N 3.585 123.967 120.570 -0.313 0.000 2.315 889 I HA -0.282 3.897 4.170 0.015 0.000 0.248 889 I C 2.074 178.091 176.117 -0.167 0.000 1.117 889 I CA 1.543 62.478 61.300 -0.608 0.000 1.404 889 I CB 0.083 37.145 38.000 -1.563 0.000 1.071 889 I HN 0.748 nan 8.210 nan 0.000 0.419 890 E N 0.575 120.687 120.200 -0.146 0.000 2.187 890 E HA -0.285 4.074 4.350 0.015 0.000 0.199 890 E C 1.625 178.209 176.600 -0.028 0.000 1.004 890 E CA 1.687 58.048 56.400 -0.064 0.000 0.813 890 E CB -0.693 28.987 29.700 -0.032 0.000 0.736 890 E HN 0.602 nan 8.360 nan 0.000 0.468 891 S N -0.591 115.077 115.700 -0.053 0.000 2.743 891 S HA 0.216 4.695 4.470 0.015 0.000 0.230 891 S C -0.119 174.127 174.600 -0.590 0.000 0.950 891 S CA -0.637 57.456 58.200 -0.178 0.000 0.976 891 S CB -0.450 62.547 63.200 -0.339 0.000 0.779 891 S HN 0.194 nan 8.310 nan 0.000 0.487 892 F N -0.565 119.316 119.950 -0.115 0.000 2.675 892 F HA 0.705 5.240 4.527 0.014 0.000 0.324 892 F C -0.557 175.136 175.800 -0.178 0.000 1.106 892 F CA -1.264 56.622 58.000 -0.191 0.000 0.970 892 F CB 1.758 40.568 39.000 -0.316 0.000 1.385 892 F HN -0.188 nan 8.300 nan 0.000 0.489 893 V N 1.804 121.738 119.914 0.033 0.000 2.638 893 V HA 0.547 4.676 4.120 0.015 0.000 0.306 893 V C -1.119 174.920 176.094 -0.092 0.000 1.052 893 V CA -0.950 61.310 62.300 -0.067 0.000 0.885 893 V CB 1.846 33.628 31.823 -0.068 0.000 0.999 893 V HN 0.605 nan 8.190 nan 0.000 0.424 894 V N 3.720 123.538 119.914 -0.161 0.000 2.427 894 V HA 0.721 4.850 4.120 0.015 0.000 0.286 894 V C -0.382 175.641 176.094 -0.119 0.000 1.034 894 V CA 0.020 62.215 62.300 -0.175 0.000 0.893 894 V CB 1.525 33.148 31.823 -0.332 0.000 0.982 894 V HN 1.064 nan 8.190 nan 0.000 0.452 895 E N 3.820 123.975 120.200 -0.074 0.000 2.199 895 E HA 0.388 4.747 4.350 0.015 0.000 0.269 895 E C -1.218 175.384 176.600 0.004 0.000 0.899 895 E CA -0.799 55.578 56.400 -0.040 0.000 0.772 895 E CB 1.850 31.529 29.700 -0.035 0.000 1.155 895 E HN 0.937 nan 8.360 nan 0.000 0.408 896 D N 3.077 123.487 120.400 0.016 0.000 2.345 896 D HA 0.102 4.751 4.640 0.015 0.000 0.247 896 D C 0.894 177.226 176.300 0.052 0.000 1.108 896 D CA 0.063 54.091 54.000 0.047 0.000 0.894 896 D CB 0.923 41.747 40.800 0.041 0.000 1.203 896 D HN 0.493 nan 8.370 nan 0.000 0.430 897 I N 2.713 123.330 120.570 0.079 0.000 2.353 897 I HA -0.135 4.044 4.170 0.015 0.000 0.248 897 I C 2.091 178.245 176.117 0.062 0.000 1.119 897 I CA 1.071 62.425 61.300 0.091 0.000 1.417 897 I CB -0.075 38.002 38.000 0.128 0.000 1.078 897 I HN 0.556 nan 8.210 nan 0.000 0.421 898 A N 0.443 123.293 122.820 0.050 0.000 1.835 898 A HA -0.169 4.160 4.320 0.015 0.000 0.213 898 A C 2.450 180.051 177.584 0.028 0.000 1.210 898 A CA 2.084 54.143 52.037 0.037 0.000 0.605 898 A CB -1.293 17.726 19.000 0.033 0.000 0.860 898 A HN 0.429 nan 8.150 nan 0.000 0.447 899 T N -3.836 110.733 114.554 0.025 0.000 2.904 899 T HA 0.310 4.668 4.350 0.015 0.000 0.267 899 T C 1.561 176.267 174.700 0.010 0.000 1.059 899 T CA 1.482 63.591 62.100 0.015 0.000 1.137 899 T CB -0.396 68.480 68.868 0.012 0.000 0.879 899 T HN 1.876 nan 8.240 nan 0.000 0.467 900 G N 0.717 109.524 108.800 0.012 0.000 2.143 900 G HA2 -0.215 3.754 3.960 0.015 0.000 0.249 900 G HA3 -0.215 3.754 3.960 0.015 0.000 0.249 900 G C 0.213 175.107 174.900 -0.011 0.000 0.981 900 G CA 0.166 45.268 45.100 0.003 0.000 0.665 900 G HN 1.367 nan 8.290 nan 0.000 0.528 901 V N 0.355 120.261 119.914 -0.013 0.000 2.614 901 V HA 0.640 4.769 4.120 0.015 0.000 0.291 901 V C 0.318 176.383 176.094 -0.049 0.000 1.049 901 V CA -0.089 62.193 62.300 -0.030 0.000 1.038 901 V CB 1.136 32.944 31.823 -0.026 0.000 0.980 901 V HN 0.427 nan 8.190 nan 0.000 0.481 902 Q N 4.352 124.110 119.800 -0.070 0.000 2.235 902 Q HA 0.664 5.013 4.340 0.015 0.000 0.256 902 Q C -0.352 175.554 176.000 -0.156 0.000 0.951 902 Q CA -0.507 55.235 55.803 -0.102 0.000 0.890 902 Q CB 2.073 30.756 28.738 -0.092 0.000 1.279 902 Q HN 0.966 nan 8.270 nan 0.000 0.444 903 T N -1.106 113.311 114.554 -0.229 0.000 2.912 903 T HA 0.633 4.992 4.350 0.015 0.000 0.299 903 T C -0.741 173.674 174.700 -0.476 0.000 1.052 903 T CA -0.848 61.020 62.100 -0.386 0.000 0.996 903 T CB 0.752 69.313 68.868 -0.512 0.000 1.070 903 T HN 0.396 nan 8.240 nan 0.000 0.465 904 L N 3.048 123.973 121.223 -0.497 0.000 2.313 904 L HA 0.568 4.916 4.340 0.015 0.000 0.283 904 L C -1.177 175.400 176.870 -0.488 0.000 1.013 904 L CA -1.056 53.554 54.840 -0.384 0.000 0.816 904 L CB 1.172 43.098 42.059 -0.221 0.000 1.236 904 L HN 0.721 nan 8.230 nan 0.000 0.419 905 Y N 0.066 120.227 120.300 -0.232 0.000 2.485 905 Y HA 0.231 4.790 4.550 0.014 0.000 0.345 905 Y C 0.949 176.729 175.900 -0.199 0.000 0.998 905 Y CA -0.638 57.330 58.100 -0.219 0.000 1.059 905 Y CB 2.303 40.573 38.460 -0.317 0.000 1.234 905 Y HN 0.601 nan 8.280 nan 0.000 0.461 906 S N -0.341 115.378 115.700 0.032 0.000 2.526 906 S HA 0.378 4.857 4.470 0.015 0.000 0.220 906 S C -0.125 174.452 174.600 -0.038 0.000 1.017 906 S CA -0.330 57.858 58.200 -0.020 0.000 0.930 906 S CB 0.245 63.444 63.200 -0.002 0.000 0.856 906 S HN 0.534 nan 8.310 nan 0.000 0.497 907 K N 0.141 120.526 120.400 -0.024 0.000 2.513 907 K HA 0.250 4.579 4.320 0.015 0.000 0.251 907 K C -1.034 175.551 176.600 -0.024 0.000 0.939 907 K CA -0.603 55.678 56.287 -0.010 0.000 0.793 907 K CB 1.293 33.824 32.500 0.052 0.000 1.241 907 K HN 0.131 nan 8.250 nan 0.000 0.431 908 W N 2.861 124.107 121.300 -0.091 0.000 2.387 908 W HA -0.178 4.490 4.660 0.013 0.000 0.272 908 W C 2.118 178.555 176.519 -0.137 0.000 1.224 908 W CA 1.055 58.285 57.345 -0.193 0.000 1.210 908 W CB 0.030 29.233 29.460 -0.428 0.000 1.125 908 W HN 0.661 nan 8.180 nan 0.000 0.572 909 K N 0.469 120.951 120.400 0.137 0.000 2.160 909 K HA -0.223 4.106 4.320 0.015 0.000 0.206 909 K C 0.853 177.435 176.600 -0.030 0.000 1.047 909 K CA 2.136 58.445 56.287 0.036 0.000 0.930 909 K CB -0.506 32.024 32.500 0.049 0.000 0.720 909 K HN 0.099 nan 8.250 nan 0.000 0.450 910 D N -0.263 120.176 120.400 0.064 0.000 2.350 910 D HA -0.023 4.626 4.640 0.015 0.000 0.213 910 D C -0.214 176.250 176.300 0.274 0.000 1.031 910 D CA 0.107 54.234 54.000 0.211 0.000 0.861 910 D CB 0.008 40.984 40.800 0.293 0.000 0.926 910 D HN 0.140 nan 8.370 nan 0.000 0.520 911 F N 2.612 122.387 119.950 -0.292 0.000 2.375 911 F HA 0.204 4.739 4.527 0.013 0.000 0.362 911 F C -0.435 175.352 175.800 -0.022 0.000 1.129 911 F CA -1.411 56.305 58.000 -0.474 0.000 1.154 911 F CB -0.145 38.303 39.000 -0.920 0.000 1.205 911 F HN -0.183 nan 8.300 nan 0.000 0.513 912 H N 7.845 127.032 119.070 0.195 0.000 2.882 912 H HA 0.285 4.850 4.556 0.014 0.000 0.258 912 H C -0.436 174.875 175.328 -0.028 0.000 1.579 912 H CA -0.328 55.718 56.048 -0.003 0.000 1.340 912 H CB -0.552 29.245 29.762 0.058 0.000 1.645 912 H HN 0.430 nan 8.280 nan 0.000 0.541 913 F N -1.735 118.011 119.950 -0.339 0.000 2.712 913 F HA 0.468 5.004 4.527 0.016 0.000 0.367 913 F C 0.446 176.136 175.800 -0.183 0.000 1.132 913 F CA -1.876 55.963 58.000 -0.268 0.000 1.066 913 F CB 0.932 39.640 39.000 -0.487 0.000 1.416 913 F HN 0.112 nan 8.300 nan 0.000 0.515 914 E N 1.444 121.622 120.200 -0.036 0.000 1.985 914 E HA 0.083 4.442 4.350 0.015 0.000 0.268 914 E C -1.019 175.414 176.600 -0.279 0.000 1.219 914 E CA -0.156 56.167 56.400 -0.129 0.000 0.942 914 E CB 0.076 29.782 29.700 0.011 0.000 1.045 914 E HN 0.485 nan 8.360 nan 0.000 0.413 915 K N 5.647 125.729 120.400 -0.530 0.000 2.219 915 K HA 0.195 4.524 4.320 0.015 0.000 0.280 915 K C -0.204 176.240 176.600 -0.261 0.000 1.104 915 K CA -0.466 55.513 56.287 -0.513 0.000 0.925 915 K CB 0.561 32.690 32.500 -0.618 0.000 1.261 915 K HN 0.460 nan 8.250 nan 0.000 0.445 916 I N 4.847 125.324 120.570 -0.156 0.000 2.416 916 I HA 0.155 4.333 4.170 0.015 0.000 0.288 916 I C -2.132 173.902 176.117 -0.138 0.000 1.051 916 I CA -2.851 58.377 61.300 -0.120 0.000 1.375 916 I CB 0.253 38.209 38.000 -0.073 0.000 1.407 916 I HN 0.209 nan 8.210 nan 0.000 0.516 917 P HA 0.065 nan 4.420 nan 0.000 0.271 917 P C -0.203 177.054 177.300 -0.072 0.000 1.216 917 P CA -0.203 62.828 63.100 -0.114 0.000 0.771 917 P CB 0.376 32.019 31.700 -0.095 0.000 0.864 918 F N 3.392 123.218 119.950 -0.206 0.000 2.589 918 F HA 0.159 4.695 4.527 0.014 0.000 0.352 918 F C 0.366 176.092 175.800 -0.124 0.000 1.168 918 F CA 0.667 58.551 58.000 -0.192 0.000 1.353 918 F CB 0.218 39.068 39.000 -0.250 0.000 1.116 918 F HN 0.351 nan 8.300 nan 0.000 0.608 919 D N 5.236 125.020 120.400 -1.026 0.000 2.891 919 D HA 0.335 4.983 4.640 0.015 0.000 0.224 919 D C -2.638 173.120 176.300 -0.903 0.000 1.321 919 D CA -1.691 51.903 54.000 -0.677 0.000 0.929 919 D CB 2.039 42.628 40.800 -0.352 0.000 1.551 919 D HN 0.124 nan 8.370 nan 0.000 0.574 920 P HA -0.167 nan 4.420 nan 0.000 0.216 920 P C 1.400 178.565 177.300 -0.226 0.000 1.150 920 P CA 2.194 65.089 63.100 -0.342 0.000 0.843 920 P CB 0.143 31.905 31.700 0.103 0.000 0.787 921 A N 0.290 123.003 122.820 -0.178 0.000 1.870 921 A HA -0.339 3.989 4.320 0.015 0.000 0.219 921 A C 2.109 179.616 177.584 -0.128 0.000 1.224 921 A CA 2.428 54.398 52.037 -0.112 0.000 0.650 921 A CB -1.418 17.517 19.000 -0.107 0.000 0.836 921 A HN 0.245 nan 8.150 nan 0.000 0.454 922 E N -1.647 118.430 120.200 -0.205 0.000 2.005 922 E HA 0.058 4.417 4.350 0.015 0.000 0.198 922 E C 0.586 177.100 176.600 -0.144 0.000 1.010 922 E CA 1.127 57.427 56.400 -0.167 0.000 0.825 922 E CB -0.104 29.471 29.700 -0.208 0.000 0.769 922 E HN 0.639 nan 8.360 nan 0.000 0.456 923 M N 0.000 119.437 119.600 -0.271 0.000 2.572 923 M HA 0.000 4.489 4.480 0.015 0.000 0.227 923 M CA 0.000 55.165 55.300 -0.224 0.000 0.988 923 M CB 0.000 32.606 32.600 0.010 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411