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_F DATA FIRST_RESID 803 DATA SEQUENCE KENKKLLCRK CKALACYTAD VRVIEECHYT VLGDAFKECF VSRPHPKPKQ DATA SEQUENCE FSSFEKRAKI FCARQNCSHD WGIHVKYKTF EIPVIKIESF VVEDIATGVQ DATA SEQUENCE TLYSKWKDFH FEKIPFDPAE M VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 803 K HA 0.000 nan 4.320 nan 0.000 0.191 803 K C 0.000 176.653 176.600 0.089 0.000 0.988 803 K CA 0.000 56.344 56.287 0.094 0.000 0.838 803 K CB 0.000 32.559 32.500 0.099 0.000 1.064 804 E N 2.270 122.527 120.200 0.094 0.000 2.277 804 E HA 0.214 4.567 4.350 0.004 0.000 0.274 804 E C -0.654 176.003 176.600 0.095 0.000 1.022 804 E CA -0.619 55.830 56.400 0.081 0.000 0.853 804 E CB 0.724 30.466 29.700 0.071 0.000 1.086 804 E HN 0.232 nan 8.360 nan 0.000 0.397 805 N N 2.387 121.139 118.700 0.086 0.000 2.359 805 N HA -0.104 4.638 4.740 0.004 0.000 0.261 805 N C -0.521 175.058 175.510 0.116 0.000 1.267 805 N CA 0.429 53.539 53.050 0.101 0.000 0.864 805 N CB 0.356 38.904 38.487 0.101 0.000 1.063 805 N HN 0.250 nan 8.380 nan 0.000 0.474 806 K N 2.456 122.907 120.400 0.085 0.000 2.245 806 K HA 0.303 4.626 4.320 0.004 0.000 0.234 806 K C -0.469 176.124 176.600 -0.012 0.000 1.021 806 K CA -0.693 55.630 56.287 0.060 0.000 0.898 806 K CB 1.620 34.176 32.500 0.094 0.000 1.163 806 K HN 0.518 nan 8.250 nan 0.000 0.459 807 K N 1.468 121.809 120.400 -0.099 0.000 2.270 807 K HA 0.409 4.732 4.320 0.004 0.000 0.255 807 K C -1.185 175.267 176.600 -0.247 0.000 0.936 807 K CA -0.540 55.570 56.287 -0.295 0.000 0.809 807 K CB 0.934 33.259 32.500 -0.292 0.000 1.131 807 K HN 0.431 nan 8.250 nan 0.000 0.427 808 L N 5.831 126.866 121.223 -0.313 0.000 2.313 808 L HA 0.505 4.848 4.340 0.004 0.000 0.283 808 L C -0.832 175.952 176.870 -0.143 0.000 1.013 808 L CA -1.014 53.673 54.840 -0.256 0.000 0.816 808 L CB 1.248 43.033 42.059 -0.455 0.000 1.236 808 L HN 0.548 nan 8.230 nan 0.000 0.419 809 L N 2.250 123.460 121.223 -0.021 0.000 2.362 809 L HA 0.435 4.778 4.340 0.004 0.000 0.271 809 L C -0.049 176.876 176.870 0.091 0.000 1.002 809 L CA -0.723 54.142 54.840 0.041 0.000 0.818 809 L CB 2.305 44.362 42.059 -0.003 0.000 1.298 809 L HN 0.628 nan 8.230 nan 0.000 0.420 810 C N 2.045 121.407 119.300 0.103 0.000 2.517 810 C HA -0.006 4.456 4.460 0.004 0.000 0.403 810 C C 2.105 177.061 174.990 -0.056 0.000 1.467 810 C CA -0.100 58.940 59.018 0.037 0.000 1.542 810 C CB -0.276 27.742 27.740 0.464 0.000 2.482 810 C HN 0.963 nan 8.230 nan 0.000 0.610 811 R N 3.512 123.896 120.500 -0.194 0.000 2.139 811 R HA -0.179 4.163 4.340 0.004 0.000 0.243 811 R C 2.136 178.300 176.300 -0.227 0.000 1.145 811 R CA 2.597 58.573 56.100 -0.207 0.000 0.976 811 R CB -0.025 30.142 30.300 -0.223 0.000 0.866 811 R HN 0.936 nan 8.270 nan 0.000 0.449 812 K N -1.392 118.826 120.400 -0.304 0.000 2.214 812 K HA -0.015 4.308 4.320 0.004 0.000 0.210 812 K C 2.176 178.730 176.600 -0.078 0.000 1.036 812 K CA 0.789 56.947 56.287 -0.214 0.000 0.958 812 K CB -0.762 31.561 32.500 -0.294 0.000 0.973 812 K HN 0.271 nan 8.250 nan 0.000 0.466 813 C N 1.503 120.794 119.300 -0.014 0.000 2.449 813 C HA 0.279 4.741 4.460 0.004 0.000 0.283 813 C C 0.602 175.615 174.990 0.037 0.000 1.453 813 C CA -0.266 58.769 59.018 0.029 0.000 1.779 813 C CB -0.970 26.814 27.740 0.073 0.000 1.779 813 C HN 0.576 nan 8.230 nan 0.000 0.546 814 K N -0.179 120.238 120.400 0.029 0.000 3.193 814 K HA -0.232 4.091 4.320 0.004 0.000 0.294 814 K C 0.960 177.596 176.600 0.061 0.000 1.185 814 K CA 0.882 57.184 56.287 0.024 0.000 0.866 814 K CB -2.294 30.205 32.500 -0.001 0.000 1.227 814 K HN 0.907 nan 8.250 nan 0.000 0.467 815 A N 0.973 123.864 122.820 0.119 0.000 2.845 815 A HA 0.356 4.678 4.320 0.004 0.000 0.232 815 A C 0.736 178.397 177.584 0.129 0.000 1.378 815 A CA 0.810 52.933 52.037 0.142 0.000 1.130 815 A CB 0.145 19.275 19.000 0.217 0.000 1.412 815 A HN 0.372 nan 8.150 nan 0.000 0.673 816 L N -2.024 119.304 121.223 0.175 0.000 2.611 816 L HA 0.537 4.879 4.340 0.004 0.000 0.263 816 L C 0.437 177.426 176.870 0.198 0.000 0.969 816 L CA -0.043 54.865 54.840 0.113 0.000 0.894 816 L CB 1.331 43.434 42.059 0.072 0.000 1.229 816 L HN 0.753 nan 8.230 nan 0.000 0.416 817 A N 3.924 126.836 122.820 0.154 0.000 1.844 817 A HA 0.307 4.629 4.320 0.004 0.000 0.212 817 A C 0.761 178.524 177.584 0.299 0.000 1.221 817 A CA 1.150 53.362 52.037 0.293 0.000 0.607 817 A CB -0.235 18.786 19.000 0.036 0.000 0.878 817 A HN 0.932 nan 8.150 nan 0.000 0.451 818 C N -5.752 113.519 119.300 -0.049 0.000 3.263 818 C HA 0.730 5.193 4.460 0.004 0.000 0.369 818 C C -1.628 173.138 174.990 -0.373 0.000 1.634 818 C CA -1.578 57.397 59.018 -0.072 0.000 1.143 818 C CB -0.075 27.613 27.740 -0.088 0.000 1.910 818 C HN 0.449 nan 8.230 nan 0.000 0.425 819 Y N 0.851 121.101 120.300 -0.084 0.000 2.393 819 Y HA 0.496 5.049 4.550 0.004 0.000 0.341 819 Y C 1.942 177.754 175.900 -0.147 0.000 0.988 819 Y CA 0.196 58.241 58.100 -0.091 0.000 1.078 819 Y CB 1.778 40.215 38.460 -0.039 0.000 1.203 819 Y HN 0.967 nan 8.280 nan 0.000 0.453 820 T N -1.334 113.165 114.554 -0.091 0.000 2.751 820 T HA -0.340 4.013 4.350 0.004 0.000 0.268 820 T C 2.008 176.699 174.700 -0.016 0.000 1.045 820 T CA 1.592 63.548 62.100 -0.241 0.000 1.142 820 T CB -0.425 68.150 68.868 -0.488 0.000 0.851 820 T HN 0.744 nan 8.240 nan 0.000 0.474 821 A N 2.317 125.172 122.820 0.058 0.000 1.978 821 A HA -0.151 4.172 4.320 0.004 0.000 0.220 821 A C 2.173 179.779 177.584 0.035 0.000 1.170 821 A CA 1.823 53.895 52.037 0.059 0.000 0.636 821 A CB -0.673 18.353 19.000 0.044 0.000 0.810 821 A HN 0.588 nan 8.150 nan 0.000 0.448 822 D N -0.293 120.125 120.400 0.029 0.000 2.183 822 D HA 0.030 4.673 4.640 0.004 0.000 0.203 822 D C 0.872 177.140 176.300 -0.054 0.000 0.969 822 D CA 0.417 54.414 54.000 -0.006 0.000 0.842 822 D CB -0.556 40.241 40.800 -0.005 0.000 0.957 822 D HN 0.222 nan 8.370 nan 0.000 0.484 823 V N 1.920 121.796 119.914 -0.064 0.000 3.032 823 V HA 0.043 4.166 4.120 0.004 0.000 0.307 823 V C 0.749 176.830 176.094 -0.021 0.000 1.097 823 V CA 0.302 62.562 62.300 -0.066 0.000 1.191 823 V CB 0.612 32.442 31.823 0.012 0.000 0.964 823 V HN 0.093 nan 8.190 nan 0.000 0.494 824 R N 1.614 122.064 120.500 -0.085 0.000 2.707 824 R HA 0.552 4.894 4.340 0.004 0.000 0.272 824 R C -1.603 174.534 176.300 -0.273 0.000 1.011 824 R CA -0.779 55.265 56.100 -0.093 0.000 0.893 824 R CB 2.064 32.387 30.300 0.039 0.000 1.233 824 R HN 0.433 nan 8.270 nan 0.000 0.464 825 V N 3.930 123.653 119.914 -0.318 0.000 2.364 825 V HA 0.378 4.501 4.120 0.004 0.000 0.272 825 V C 0.464 176.308 176.094 -0.418 0.000 1.036 825 V CA -0.706 61.244 62.300 -0.584 0.000 0.880 825 V CB 1.252 32.733 31.823 -0.570 0.000 0.991 825 V HN 0.427 nan 8.190 nan 0.000 0.460 826 I N 3.810 124.064 120.570 -0.528 0.000 2.331 826 I HA 0.330 4.502 4.170 0.004 0.000 0.292 826 I C 0.821 176.790 176.117 -0.246 0.000 0.998 826 I CA -0.474 60.548 61.300 -0.462 0.000 1.267 826 I CB 0.734 38.346 38.000 -0.647 0.000 1.386 826 I HN 0.698 nan 8.210 nan 0.000 0.476 827 E N 4.795 124.924 120.200 -0.118 0.000 2.238 827 E HA -0.267 4.086 4.350 0.004 0.000 0.219 827 E C 0.722 177.264 176.600 -0.097 0.000 1.275 827 E CA 1.134 57.528 56.400 -0.011 0.000 0.714 827 E CB -1.071 28.691 29.700 0.103 0.000 1.154 827 E HN 0.753 nan 8.360 nan 0.000 0.363 828 E N -3.759 116.338 120.200 -0.171 0.000 4.145 828 E HA -0.410 3.942 4.350 0.004 0.000 0.296 828 E C 1.019 177.435 176.600 -0.306 0.000 0.666 828 E CA 1.607 57.881 56.400 -0.209 0.000 1.214 828 E CB -1.963 27.668 29.700 -0.115 0.000 1.679 828 E HN 0.743 nan 8.360 nan 0.000 0.406 829 C N -1.650 117.418 119.300 -0.387 0.000 3.785 829 C HA 0.393 4.856 4.460 0.004 0.000 0.312 829 C C 0.555 175.158 174.990 -0.645 0.000 1.566 829 C CA -0.567 58.189 59.018 -0.436 0.000 1.837 829 C CB -0.562 26.982 27.740 -0.326 0.000 2.826 829 C HN 0.235 nan 8.230 nan 0.000 0.667 830 H N -0.276 118.524 119.070 -0.449 0.000 2.472 830 H HA 0.620 5.179 4.556 0.005 0.000 0.338 830 H C -1.390 173.432 175.328 -0.843 0.000 1.133 830 H CA 0.019 55.821 56.048 -0.411 0.000 1.216 830 H CB 0.912 30.556 29.762 -0.197 0.000 1.497 830 H HN 0.319 nan 8.280 nan 0.000 0.500 831 Y N 0.686 120.663 120.300 -0.538 0.000 2.341 831 Y HA 0.371 4.924 4.550 0.004 0.000 0.338 831 Y C 0.607 176.190 175.900 -0.528 0.000 0.965 831 Y CA -0.634 57.042 58.100 -0.707 0.000 1.108 831 Y CB 2.079 39.688 38.460 -1.418 0.000 1.180 831 Y HN 0.577 nan 8.280 nan 0.000 0.458 832 T N 1.867 116.183 114.554 -0.397 0.000 2.905 832 T HA 0.813 5.166 4.350 0.004 0.000 0.283 832 T C -1.410 173.080 174.700 -0.350 0.000 1.031 832 T CA -0.601 61.259 62.100 -0.399 0.000 1.002 832 T CB 1.010 69.578 68.868 -0.499 0.000 1.200 832 T HN 0.325 nan 8.240 nan 0.000 0.560 833 V N 3.114 122.810 119.914 -0.363 0.000 2.525 833 V HA 0.484 4.607 4.120 0.004 0.000 0.299 833 V C -0.213 175.801 176.094 -0.133 0.000 1.034 833 V CA -0.809 61.263 62.300 -0.380 0.000 0.863 833 V CB 1.371 32.616 31.823 -0.963 0.000 0.999 833 V HN 0.758 nan 8.190 nan 0.000 0.423 834 L N 3.491 124.683 121.223 -0.051 0.000 2.454 834 L HA 0.920 5.263 4.340 0.004 0.000 0.256 834 L C 0.898 177.830 176.870 0.104 0.000 1.136 834 L CA 0.087 54.954 54.840 0.045 0.000 0.804 834 L CB 0.982 43.064 42.059 0.038 0.000 1.181 834 L HN 0.946 nan 8.230 nan 0.000 0.469 835 G N 0.489 109.365 108.800 0.126 0.000 2.719 835 G HA2 -0.164 3.799 3.960 0.004 0.000 0.686 835 G HA3 -0.164 3.799 3.960 0.004 0.000 0.686 835 G C -0.114 174.907 174.900 0.202 0.000 1.201 835 G CA -0.371 44.817 45.100 0.146 0.000 0.768 835 G HN 0.715 nan 8.290 nan 0.000 0.629 836 D N 0.758 121.254 120.400 0.161 0.000 2.144 836 D HA -0.065 4.577 4.640 0.004 0.000 0.200 836 D C 2.771 179.178 176.300 0.178 0.000 0.978 836 D CA 1.732 55.826 54.000 0.157 0.000 0.833 836 D CB -0.246 40.618 40.800 0.106 0.000 0.961 836 D HN 0.872 nan 8.370 nan 0.000 0.470 837 A N 1.293 124.223 122.820 0.184 0.000 1.884 837 A HA -0.255 4.067 4.320 0.004 0.000 0.219 837 A C 2.093 179.844 177.584 0.278 0.000 1.197 837 A CA 1.460 53.618 52.037 0.203 0.000 0.637 837 A CB -1.214 17.910 19.000 0.207 0.000 0.827 837 A HN 0.256 nan 8.150 nan 0.000 0.450 838 F N 0.762 120.838 119.950 0.210 0.000 2.216 838 F HA -0.117 4.412 4.527 0.004 0.000 0.300 838 F C 2.059 178.114 175.800 0.424 0.000 1.085 838 F CA 1.914 60.093 58.000 0.298 0.000 1.326 838 F CB -0.201 38.946 39.000 0.246 0.000 1.027 838 F HN 0.177 nan 8.300 nan 0.000 0.497 839 K N -0.070 120.531 120.400 0.335 0.000 2.281 839 K HA -0.203 4.120 4.320 0.004 0.000 0.203 839 K C 1.617 178.120 176.600 -0.162 0.000 1.046 839 K CA 1.494 57.875 56.287 0.157 0.000 0.938 839 K CB -0.251 32.342 32.500 0.156 0.000 0.737 839 K HN 0.389 nan 8.250 nan 0.000 0.458 840 E N -0.554 119.622 120.200 -0.041 0.000 2.476 840 E HA -0.024 4.329 4.350 0.004 0.000 0.191 840 E C 0.531 177.086 176.600 -0.076 0.000 1.064 840 E CA -0.043 56.314 56.400 -0.073 0.000 0.866 840 E CB 0.276 29.979 29.700 0.006 0.000 0.952 840 E HN 0.300 nan 8.360 nan 0.000 0.492 841 C N -0.016 119.233 119.300 -0.085 0.000 3.228 841 C HA 0.276 4.739 4.460 0.004 0.000 0.290 841 C C 0.186 175.132 174.990 -0.073 0.000 1.301 841 C CA -0.752 58.268 59.018 0.002 0.000 1.703 841 C CB -0.986 26.862 27.740 0.180 0.000 2.141 841 C HN 0.319 nan 8.230 nan 0.000 0.656 842 F N 0.355 120.133 119.950 -0.287 0.000 2.603 842 F HA 0.844 5.373 4.527 0.004 0.000 0.317 842 F C -0.860 174.850 175.800 -0.150 0.000 1.066 842 F CA -1.554 56.257 58.000 -0.315 0.000 0.941 842 F CB 0.938 39.785 39.000 -0.256 0.000 1.291 842 F HN -0.138 nan 8.300 nan 0.000 0.472 843 V N 0.111 119.978 119.914 -0.077 0.000 2.656 843 V HA 0.854 4.977 4.120 0.004 0.000 0.307 843 V C -0.683 175.553 176.094 0.237 0.000 1.051 843 V CA -0.632 61.625 62.300 -0.072 0.000 0.893 843 V CB 0.912 32.703 31.823 -0.054 0.000 0.999 843 V HN 1.153 nan 8.190 nan 0.000 0.426 844 S N 3.993 119.805 115.700 0.187 0.000 2.449 844 S HA 0.702 5.175 4.470 0.004 0.000 0.310 844 S C -0.413 174.311 174.600 0.206 0.000 1.096 844 S CA -0.941 57.433 58.200 0.290 0.000 1.095 844 S CB 1.305 64.670 63.200 0.275 0.000 1.007 844 S HN 0.848 nan 8.310 nan 0.000 0.474 845 R N 2.304 122.984 120.500 0.300 0.000 2.246 845 R HA 0.378 4.720 4.340 0.004 0.000 0.332 845 R C -2.882 173.544 176.300 0.210 0.000 0.974 845 R CA -2.019 54.209 56.100 0.213 0.000 0.837 845 R CB 0.673 31.103 30.300 0.216 0.000 1.145 845 R HN 0.412 nan 8.270 nan 0.000 0.467 846 P HA -0.131 nan 4.420 nan 0.000 0.260 846 P C -0.820 176.581 177.300 0.168 0.000 1.172 846 P CA 0.515 63.694 63.100 0.132 0.000 0.760 846 P CB 0.321 32.065 31.700 0.073 0.000 0.773 847 H N 4.697 123.826 119.070 0.098 0.000 2.458 847 H HA 0.435 4.993 4.556 0.004 0.000 0.330 847 H C -2.148 173.229 175.328 0.081 0.000 1.111 847 H CA -1.963 54.144 56.048 0.100 0.000 1.245 847 H CB 0.804 30.638 29.762 0.120 0.000 1.456 847 H HN 0.288 nan 8.280 nan 0.000 0.488 848 P HA 0.201 nan 4.420 nan 0.000 0.301 848 P C -1.132 176.065 177.300 -0.172 0.000 1.338 848 P CA -0.700 62.296 63.100 -0.174 0.000 0.834 848 P CB 1.159 32.760 31.700 -0.164 0.000 0.967 849 K N 1.821 122.232 120.400 0.019 0.000 3.549 849 K HA -0.088 4.234 4.320 0.004 0.000 0.275 849 K C -2.355 174.398 176.600 0.256 0.000 1.060 849 K CA -0.183 56.158 56.287 0.090 0.000 0.812 849 K CB -1.277 31.246 32.500 0.039 0.000 1.374 849 K HN 0.354 nan 8.250 nan 0.000 0.455 850 P HA 0.112 nan 4.420 nan 0.000 0.274 850 P C -0.205 177.214 177.300 0.199 0.000 1.246 850 P CA -0.421 62.889 63.100 0.350 0.000 0.795 850 P CB 0.673 32.554 31.700 0.301 0.000 1.006 851 K N 1.240 121.727 120.400 0.145 0.000 2.138 851 K HA 0.187 4.510 4.320 0.004 0.000 0.251 851 K C 0.170 176.745 176.600 -0.041 0.000 1.015 851 K CA -0.115 56.142 56.287 -0.050 0.000 0.917 851 K CB 0.466 32.789 32.500 -0.295 0.000 1.021 851 K HN 0.497 nan 8.250 nan 0.000 0.485 852 Q N 1.507 121.200 119.800 -0.179 0.000 2.290 852 Q HA 0.353 4.696 4.340 0.004 0.000 0.259 852 Q C -0.806 175.038 176.000 -0.260 0.000 0.941 852 Q CA -0.438 55.325 55.803 -0.066 0.000 0.912 852 Q CB 0.869 29.583 28.738 -0.039 0.000 1.244 852 Q HN 0.254 nan 8.270 nan 0.000 0.441 853 F N -0.111 119.766 119.950 -0.122 0.000 2.509 853 F HA 0.198 4.728 4.527 0.004 0.000 0.334 853 F C 1.484 177.123 175.800 -0.269 0.000 1.060 853 F CA -0.801 57.032 58.000 -0.277 0.000 0.997 853 F CB 1.428 40.033 39.000 -0.657 0.000 1.271 853 F HN 0.585 nan 8.300 nan 0.000 0.488 854 S N -1.520 114.132 115.700 -0.079 0.000 2.527 854 S HA -0.013 4.460 4.470 0.004 0.000 0.222 854 S C 1.005 175.552 174.600 -0.089 0.000 0.985 854 S CA 0.908 59.069 58.200 -0.065 0.000 0.921 854 S CB -0.228 62.955 63.200 -0.029 0.000 0.772 854 S HN 0.471 nan 8.310 nan 0.000 0.529 855 S N 0.213 115.753 115.700 -0.267 0.000 2.604 855 S HA 0.511 4.984 4.470 0.004 0.000 0.235 855 S C -0.162 174.445 174.600 0.012 0.000 1.043 855 S CA -0.632 57.485 58.200 -0.139 0.000 0.997 855 S CB 0.221 63.365 63.200 -0.093 0.000 0.956 855 S HN 0.750 nan 8.310 nan 0.000 0.535 856 F N 0.071 120.091 119.950 0.117 0.000 2.817 856 F HA 0.629 5.159 4.527 0.004 0.000 0.317 856 F C -1.524 174.327 175.800 0.085 0.000 1.168 856 F CA -1.339 56.721 58.000 0.100 0.000 0.911 856 F CB 0.892 39.900 39.000 0.014 0.000 1.337 856 F HN -0.309 nan 8.300 nan 0.000 0.464 857 E N 1.492 121.932 120.200 0.401 0.000 2.113 857 E HA 0.235 4.587 4.350 0.004 0.000 0.273 857 E C -1.164 175.604 176.600 0.280 0.000 0.924 857 E CA -1.065 55.520 56.400 0.307 0.000 0.764 857 E CB 2.169 31.987 29.700 0.197 0.000 1.104 857 E HN 0.479 nan 8.360 nan 0.000 0.406 858 K N 3.110 123.701 120.400 0.317 0.000 2.350 858 K HA 0.115 4.437 4.320 0.004 0.000 0.279 858 K C 0.438 177.150 176.600 0.187 0.000 1.027 858 K CA 0.145 56.552 56.287 0.199 0.000 0.969 858 K CB 0.616 33.307 32.500 0.318 0.000 0.954 858 K HN 0.499 nan 8.250 nan 0.000 0.474 859 R N 1.999 122.588 120.500 0.149 0.000 2.342 859 R HA 0.251 4.594 4.340 0.004 0.000 0.204 859 R C -0.318 176.084 176.300 0.169 0.000 0.882 859 R CA 0.160 56.350 56.100 0.152 0.000 1.041 859 R CB 1.175 31.549 30.300 0.122 0.000 1.188 859 R HN 0.650 nan 8.270 nan 0.000 0.598 860 A N 0.703 123.619 122.820 0.160 0.000 2.515 860 A HA 0.433 4.756 4.320 0.004 0.000 0.292 860 A C -1.616 176.036 177.584 0.114 0.000 1.065 860 A CA -0.807 51.338 52.037 0.181 0.000 0.641 860 A CB 1.085 20.193 19.000 0.180 0.000 1.306 860 A HN -0.031 nan 8.150 nan 0.000 0.441 861 K N 0.333 120.809 120.400 0.127 0.000 2.143 861 K HA 0.660 4.983 4.320 0.004 0.000 0.272 861 K C -1.048 175.468 176.600 -0.139 0.000 1.001 861 K CA -0.213 56.037 56.287 -0.062 0.000 0.915 861 K CB 1.410 33.883 32.500 -0.045 0.000 1.047 861 K HN 0.520 nan 8.250 nan 0.000 0.458 862 I N 3.160 123.507 120.570 -0.372 0.000 2.460 862 I HA 0.381 4.553 4.170 0.004 0.000 0.298 862 I C -0.847 174.889 176.117 -0.635 0.000 0.989 862 I CA -0.642 60.541 61.300 -0.194 0.000 1.173 862 I CB 0.796 38.761 38.000 -0.059 0.000 1.338 862 I HN 0.416 nan 8.210 nan 0.000 0.456 863 F N 3.753 123.686 119.950 -0.029 0.000 2.613 863 F HA 0.340 4.869 4.527 0.003 0.000 0.314 863 F C 0.088 175.445 175.800 -0.738 0.000 1.075 863 F CA -0.815 56.978 58.000 -0.345 0.000 0.945 863 F CB 0.960 39.835 39.000 -0.208 0.000 1.310 863 F HN 0.281 nan 8.300 nan 0.000 0.467 864 C N 2.032 120.744 119.300 -0.979 0.000 2.590 864 C HA 0.408 4.871 4.460 0.004 0.000 0.411 864 C C 1.671 176.403 174.990 -0.429 0.000 1.420 864 C CA 0.199 58.540 59.018 -1.129 0.000 1.643 864 C CB -0.826 26.606 27.740 -0.513 0.000 2.528 864 C HN 0.932 nan 8.230 nan 0.000 0.606 865 A N 6.016 128.633 122.820 -0.338 0.000 2.121 865 A HA 0.012 4.335 4.320 0.004 0.000 0.218 865 A C 1.386 178.909 177.584 -0.101 0.000 1.154 865 A CA 0.766 52.699 52.037 -0.173 0.000 0.679 865 A CB -0.214 18.698 19.000 -0.146 0.000 0.795 865 A HN 0.906 nan 8.150 nan 0.000 0.458 866 R N 1.520 121.979 120.500 -0.069 0.000 2.291 866 R HA 0.136 4.479 4.340 0.004 0.000 0.333 866 R C -0.303 175.974 176.300 -0.037 0.000 1.082 866 R CA -0.149 55.935 56.100 -0.026 0.000 0.948 866 R CB 0.237 30.548 30.300 0.019 0.000 1.009 866 R HN 0.681 nan 8.270 nan 0.000 0.460 867 Q N 2.658 122.432 119.800 -0.043 0.000 2.256 867 Q HA -0.063 4.280 4.340 0.004 0.000 0.281 867 Q C -0.067 175.915 176.000 -0.030 0.000 1.162 867 Q CA 0.349 56.124 55.803 -0.047 0.000 0.943 867 Q CB 0.383 29.093 28.738 -0.047 0.000 1.195 867 Q HN 0.716 nan 8.270 nan 0.000 0.403 868 N N 1.500 120.183 118.700 -0.028 0.000 2.475 868 N HA -0.183 4.560 4.740 0.004 0.000 0.298 868 N C 0.503 176.009 175.510 -0.006 0.000 1.308 868 N CA 0.830 53.871 53.050 -0.015 0.000 2.467 868 N CB -0.942 37.542 38.487 -0.005 0.000 1.978 868 N HN 0.710 nan 8.380 nan 0.000 1.167 869 C N -0.151 119.151 119.300 0.004 0.000 2.628 869 C HA 0.589 5.051 4.460 0.004 0.000 0.393 869 C C 0.882 175.901 174.990 0.048 0.000 1.328 869 C CA 1.069 60.106 59.018 0.033 0.000 2.079 869 C CB -0.642 27.127 27.740 0.048 0.000 2.663 869 C HN 0.432 nan 8.230 nan 0.000 0.557 870 S N 1.868 117.570 115.700 0.004 0.000 3.427 870 S HA -0.248 4.225 4.470 0.004 0.000 0.373 870 S C -0.008 174.665 174.600 0.123 0.000 0.973 870 S CA 1.157 59.343 58.200 -0.023 0.000 1.218 870 S CB -2.194 60.929 63.200 -0.128 0.000 0.912 870 S HN 0.978 nan 8.310 nan 0.000 0.483 871 H N 1.721 120.802 119.070 0.018 0.000 2.852 871 H HA 0.303 4.861 4.556 0.004 0.000 0.362 871 H C 0.186 175.597 175.328 0.138 0.000 1.122 871 H CA 0.224 56.342 56.048 0.116 0.000 1.419 871 H CB 0.481 30.361 29.762 0.197 0.000 1.401 871 H HN 0.223 nan 8.280 nan 0.000 0.609 872 D N 2.978 123.186 120.400 -0.321 0.000 2.325 872 D HA -0.017 4.626 4.640 0.004 0.000 0.251 872 D C -0.173 176.027 176.300 -0.168 0.000 1.196 872 D CA -0.134 53.678 54.000 -0.314 0.000 0.866 872 D CB 0.153 40.807 40.800 -0.244 0.000 1.101 872 D HN 0.511 nan 8.370 nan 0.000 0.476 873 W N 3.094 124.171 121.300 -0.372 0.000 2.993 873 W HA 0.356 5.019 4.660 0.004 0.000 0.290 873 W C 1.249 177.735 176.519 -0.056 0.000 1.203 873 W CA 0.238 57.471 57.345 -0.188 0.000 1.582 873 W CB 0.087 29.582 29.460 0.059 0.000 1.033 873 W HN 0.619 nan 8.180 nan 0.000 0.594 874 G N 0.470 109.286 108.800 0.028 0.000 2.480 874 G HA2 0.204 4.167 3.960 0.004 0.000 0.109 874 G HA3 0.204 4.167 3.960 0.004 0.000 0.109 874 G C -1.084 173.748 174.900 -0.113 0.000 1.172 874 G CA -0.197 44.903 45.100 0.000 0.000 1.091 874 G HN 0.168 nan 8.290 nan 0.000 0.464 875 I N -2.786 117.711 120.570 -0.123 0.000 3.195 875 I HA 0.770 4.943 4.170 0.004 0.000 0.313 875 I C -1.351 174.668 176.117 -0.163 0.000 1.237 875 I CA -1.145 60.074 61.300 -0.135 0.000 0.963 875 I CB 2.533 40.442 38.000 -0.152 0.000 1.278 875 I HN 0.638 nan 8.210 nan 0.000 0.460 876 H N 2.853 121.839 119.070 -0.141 0.000 2.505 876 H HA 0.748 5.308 4.556 0.006 0.000 0.338 876 H C -1.291 173.952 175.328 -0.141 0.000 1.057 876 H CA -0.316 55.661 56.048 -0.118 0.000 1.202 876 H CB 2.040 31.823 29.762 0.035 0.000 1.466 876 H HN 0.703 nan 8.280 nan 0.000 0.499 877 V N 2.098 121.934 119.914 -0.130 0.000 3.155 877 V HA 0.560 4.683 4.120 0.004 0.000 0.313 877 V C -0.583 175.535 176.094 0.040 0.000 1.162 877 V CA -1.160 61.076 62.300 -0.108 0.000 1.048 877 V CB 2.265 33.771 31.823 -0.527 0.000 1.092 877 V HN 0.659 nan 8.190 nan 0.000 0.447 878 K N 1.253 121.721 120.400 0.114 0.000 2.240 878 K HA 0.451 4.773 4.320 0.004 0.000 0.271 878 K C -2.132 174.612 176.600 0.239 0.000 1.018 878 K CA -0.568 55.816 56.287 0.162 0.000 0.874 878 K CB 1.098 33.681 32.500 0.138 0.000 1.098 878 K HN 0.869 nan 8.250 nan 0.000 0.458 879 Y N 6.143 126.500 120.300 0.095 0.000 2.363 879 Y HA 0.209 4.762 4.550 0.004 0.000 0.325 879 Y C -0.166 175.860 175.900 0.210 0.000 0.984 879 Y CA -0.248 57.936 58.100 0.140 0.000 1.248 879 Y CB 0.535 39.015 38.460 0.033 0.000 1.116 879 Y HN 0.912 nan 8.280 nan 0.000 0.470 880 K N 1.240 121.473 120.400 -0.279 0.000 1.979 880 K HA -0.252 4.071 4.320 0.004 0.000 0.143 880 K C 0.372 176.812 176.600 -0.267 0.000 1.185 880 K CA 1.941 58.048 56.287 -0.300 0.000 0.336 880 K CB -1.496 30.803 32.500 -0.335 0.000 0.680 880 K HN 0.607 nan 8.250 nan 0.000 0.783 881 T N 1.395 115.598 114.554 -0.585 0.000 3.163 881 T HA 0.303 4.655 4.350 0.004 0.000 0.252 881 T C -0.425 173.865 174.700 -0.683 0.000 1.056 881 T CA 0.242 61.952 62.100 -0.649 0.000 0.947 881 T CB -0.353 68.066 68.868 -0.749 0.000 1.016 881 T HN 0.188 nan 8.240 nan 0.000 0.554 882 F N 1.002 121.011 119.950 0.098 0.000 2.532 882 F HA 0.668 5.198 4.527 0.005 0.000 0.321 882 F C 0.185 176.063 175.800 0.130 0.000 1.089 882 F CA -1.735 56.351 58.000 0.144 0.000 0.926 882 F CB 1.277 40.419 39.000 0.237 0.000 1.168 882 F HN -0.250 nan 8.300 nan 0.000 0.459 883 E N 3.644 124.042 120.200 0.330 0.000 2.134 883 E HA 0.562 4.914 4.350 0.004 0.000 0.278 883 E C -0.880 175.897 176.600 0.295 0.000 0.959 883 E CA -0.402 56.178 56.400 0.300 0.000 0.783 883 E CB 0.830 30.700 29.700 0.285 0.000 1.095 883 E HN 0.523 nan 8.360 nan 0.000 0.399 884 I N 1.007 121.600 120.570 0.038 0.000 3.102 884 I HA 0.689 4.861 4.170 0.004 0.000 0.310 884 I C -3.054 172.524 176.117 -0.899 0.000 1.246 884 I CA -2.765 58.343 61.300 -0.321 0.000 0.979 884 I CB 1.936 39.757 38.000 -0.299 0.000 1.267 884 I HN 0.241 nan 8.210 nan 0.000 0.451 885 P HA 0.486 nan 4.420 nan 0.000 0.290 885 P C -1.126 175.866 177.300 -0.513 0.000 1.275 885 P CA -0.472 62.196 63.100 -0.721 0.000 0.841 885 P CB 2.520 33.893 31.700 -0.545 0.000 1.042 886 V N 4.356 124.012 119.914 -0.431 0.000 2.569 886 V HA 0.373 4.496 4.120 0.004 0.000 0.301 886 V C 0.392 176.416 176.094 -0.116 0.000 1.044 886 V CA -0.689 61.400 62.300 -0.352 0.000 0.874 886 V CB 1.675 33.176 31.823 -0.537 0.000 1.002 886 V HN 0.463 nan 8.190 nan 0.000 0.424 887 I N 1.527 122.117 120.570 0.034 0.000 2.562 887 I HA 0.697 4.870 4.170 0.004 0.000 0.301 887 I C -0.427 176.000 176.117 0.517 0.000 1.003 887 I CA -0.951 60.519 61.300 0.283 0.000 1.127 887 I CB 1.891 40.059 38.000 0.281 0.000 1.304 887 I HN 0.435 nan 8.210 nan 0.000 0.446 888 K N 4.280 124.952 120.400 0.454 0.000 2.262 888 K HA 0.243 4.565 4.320 0.004 0.000 0.282 888 K C 0.597 177.344 176.600 0.245 0.000 1.066 888 K CA -0.485 56.019 56.287 0.361 0.000 0.901 888 K CB 1.867 34.471 32.500 0.173 0.000 1.089 888 K HN 0.624 nan 8.250 nan 0.000 0.476 889 I N 2.654 123.085 120.570 -0.231 0.000 2.335 889 I HA -0.232 3.940 4.170 0.004 0.000 0.251 889 I C 1.763 177.738 176.117 -0.236 0.000 1.129 889 I CA 1.670 62.548 61.300 -0.704 0.000 1.402 889 I CB -0.116 36.804 38.000 -1.801 0.000 1.069 889 I HN 0.755 nan 8.210 nan 0.000 0.424 890 E N -0.471 119.634 120.200 -0.158 0.000 2.472 890 E HA -0.111 4.242 4.350 0.004 0.000 0.200 890 E C 1.510 178.067 176.600 -0.071 0.000 1.046 890 E CA 0.758 57.103 56.400 -0.092 0.000 0.871 890 E CB 0.034 29.705 29.700 -0.049 0.000 0.806 890 E HN 0.490 nan 8.360 nan 0.000 0.533 891 S N -0.391 115.227 115.700 -0.136 0.000 2.556 891 S HA 0.186 4.659 4.470 0.004 0.000 0.216 891 S C -0.527 173.639 174.600 -0.724 0.000 0.970 891 S CA -0.147 57.873 58.200 -0.300 0.000 0.912 891 S CB 0.167 63.073 63.200 -0.490 0.000 0.790 891 S HN 0.112 nan 8.310 nan 0.000 0.504 892 F N 0.033 119.870 119.950 -0.188 0.000 2.611 892 F HA 0.598 5.128 4.527 0.004 0.000 0.324 892 F C -0.348 175.315 175.800 -0.228 0.000 1.061 892 F CA -1.222 56.625 58.000 -0.255 0.000 0.954 892 F CB 1.276 40.065 39.000 -0.351 0.000 1.301 892 F HN -0.353 nan 8.300 nan 0.000 0.482 893 V N 2.625 122.531 119.914 -0.012 0.000 2.350 893 V HA 0.364 4.486 4.120 0.004 0.000 0.285 893 V C -0.690 175.337 176.094 -0.111 0.000 1.014 893 V CA -0.913 61.331 62.300 -0.094 0.000 0.831 893 V CB 1.537 33.304 31.823 -0.092 0.000 1.000 893 V HN 0.605 nan 8.190 nan 0.000 0.433 894 V N 5.148 124.955 119.914 -0.180 0.000 2.488 894 V HA 0.516 4.638 4.120 0.004 0.000 0.277 894 V C -0.049 175.960 176.094 -0.142 0.000 1.046 894 V CA 0.206 62.387 62.300 -0.198 0.000 0.986 894 V CB 1.371 32.977 31.823 -0.363 0.000 0.989 894 V HN 1.028 nan 8.190 nan 0.000 0.475 895 E N 4.717 124.855 120.200 -0.104 0.000 2.187 895 E HA 0.278 4.631 4.350 0.004 0.000 0.268 895 E C -1.114 175.465 176.600 -0.034 0.000 0.896 895 E CA -0.774 55.585 56.400 -0.070 0.000 0.766 895 E CB 1.389 31.051 29.700 -0.064 0.000 1.142 895 E HN 0.890 nan 8.360 nan 0.000 0.408 896 D N 5.374 125.765 120.400 -0.014 0.000 2.325 896 D HA 0.065 4.708 4.640 0.004 0.000 0.251 896 D C 1.412 177.725 176.300 0.021 0.000 1.196 896 D CA -0.057 53.953 54.000 0.018 0.000 0.866 896 D CB 0.788 41.602 40.800 0.024 0.000 1.101 896 D HN 0.593 nan 8.370 nan 0.000 0.476 897 I N 3.543 124.138 120.570 0.041 0.000 2.087 897 I HA -0.373 3.800 4.170 0.004 0.000 0.240 897 I C 2.457 178.597 176.117 0.039 0.000 1.054 897 I CA 1.581 62.911 61.300 0.051 0.000 1.311 897 I CB -0.421 37.628 38.000 0.081 0.000 1.024 897 I HN 0.474 nan 8.210 nan 0.000 0.402 898 A N 0.323 123.165 122.820 0.037 0.000 1.851 898 A HA -0.227 4.095 4.320 0.004 0.000 0.216 898 A C 2.380 179.976 177.584 0.020 0.000 1.195 898 A CA 2.850 54.904 52.037 0.029 0.000 0.622 898 A CB -1.160 17.858 19.000 0.030 0.000 0.831 898 A HN 0.450 nan 8.150 nan 0.000 0.444 899 T N -1.867 112.697 114.554 0.017 0.000 3.035 899 T HA 0.361 4.713 4.350 0.004 0.000 0.259 899 T C 1.452 176.153 174.700 0.001 0.000 1.078 899 T CA 1.288 63.393 62.100 0.008 0.000 1.132 899 T CB 0.084 68.955 68.868 0.006 0.000 0.900 899 T HN 1.558 nan 8.240 nan 0.000 0.480 900 G N 1.494 110.294 108.800 -0.001 0.000 2.159 900 G HA2 -0.238 3.724 3.960 0.004 0.000 0.256 900 G HA3 -0.238 3.724 3.960 0.004 0.000 0.256 900 G C 0.370 175.256 174.900 -0.023 0.000 0.977 900 G CA 0.279 45.373 45.100 -0.010 0.000 0.652 900 G HN 0.755 nan 8.290 nan 0.000 0.531 901 V N 0.335 120.234 119.914 -0.024 0.000 2.637 901 V HA 0.614 4.737 4.120 0.004 0.000 0.296 901 V C 0.272 176.331 176.094 -0.058 0.000 1.046 901 V CA 0.083 62.360 62.300 -0.039 0.000 1.066 901 V CB 1.159 32.963 31.823 -0.033 0.000 0.968 901 V HN 0.429 nan 8.190 nan 0.000 0.483 902 Q N 4.208 123.960 119.800 -0.080 0.000 2.309 902 Q HA 0.576 4.919 4.340 0.004 0.000 0.264 902 Q C -0.738 175.163 176.000 -0.166 0.000 1.008 902 Q CA -0.572 55.164 55.803 -0.112 0.000 0.853 902 Q CB 2.163 30.840 28.738 -0.101 0.000 1.314 902 Q HN 0.837 nan 8.270 nan 0.000 0.448 903 T N 2.201 116.617 114.554 -0.231 0.000 2.829 903 T HA 0.526 4.878 4.350 0.004 0.000 0.280 903 T C -0.489 173.939 174.700 -0.455 0.000 0.999 903 T CA -0.688 61.177 62.100 -0.393 0.000 0.983 903 T CB 0.687 69.235 68.868 -0.533 0.000 0.968 903 T HN 0.328 nan 8.240 nan 0.000 0.446 904 L N 3.589 124.524 121.223 -0.480 0.000 2.298 904 L HA 0.533 4.876 4.340 0.004 0.000 0.284 904 L C -1.036 175.546 176.870 -0.479 0.000 1.013 904 L CA -0.931 53.688 54.840 -0.369 0.000 0.824 904 L CB 0.589 42.509 42.059 -0.232 0.000 1.221 904 L HN 0.644 nan 8.230 nan 0.000 0.418 905 Y N 0.776 120.899 120.300 -0.294 0.000 2.528 905 Y HA 0.336 4.888 4.550 0.005 0.000 0.335 905 Y C 1.046 176.803 175.900 -0.238 0.000 1.093 905 Y CA -0.393 57.537 58.100 -0.283 0.000 1.134 905 Y CB 2.148 40.369 38.460 -0.399 0.000 1.253 905 Y HN 0.487 nan 8.280 nan 0.000 0.478 906 S N -0.308 115.390 115.700 -0.003 0.000 2.575 906 S HA 0.177 4.649 4.470 0.004 0.000 0.230 906 S C -0.508 174.064 174.600 -0.047 0.000 1.062 906 S CA -0.264 57.912 58.200 -0.040 0.000 0.913 906 S CB 0.387 63.577 63.200 -0.016 0.000 0.837 906 S HN 0.425 nan 8.310 nan 0.000 0.487 907 K N 0.316 120.700 120.400 -0.026 0.000 2.471 907 K HA 0.247 4.570 4.320 0.004 0.000 0.252 907 K C -0.712 175.881 176.600 -0.011 0.000 0.938 907 K CA -0.636 55.658 56.287 0.012 0.000 0.796 907 K CB 1.272 33.812 32.500 0.066 0.000 1.161 907 K HN 0.093 nan 8.250 nan 0.000 0.425 908 W N 2.700 123.965 121.300 -0.060 0.000 2.341 908 W HA -0.231 4.431 4.660 0.005 0.000 0.283 908 W C 2.037 178.465 176.519 -0.152 0.000 1.215 908 W CA 1.600 58.829 57.345 -0.194 0.000 1.211 908 W CB -0.111 29.093 29.460 -0.426 0.000 1.131 908 W HN 0.693 nan 8.180 nan 0.000 0.552 909 K N -0.183 120.310 120.400 0.154 0.000 2.281 909 K HA -0.175 4.148 4.320 0.004 0.000 0.203 909 K C 0.936 177.523 176.600 -0.022 0.000 1.046 909 K CA 1.991 58.331 56.287 0.088 0.000 0.938 909 K CB -0.369 32.192 32.500 0.103 0.000 0.737 909 K HN 0.086 nan 8.250 nan 0.000 0.458 910 D N -0.247 120.113 120.400 -0.067 0.000 2.367 910 D HA -0.002 4.641 4.640 0.004 0.000 0.207 910 D C -0.478 175.584 176.300 -0.397 0.000 1.034 910 D CA 0.113 54.031 54.000 -0.137 0.000 0.861 910 D CB 0.116 40.988 40.800 0.120 0.000 0.943 910 D HN 0.131 nan 8.370 nan 0.000 0.515 911 F N 3.403 122.917 119.950 -0.728 0.000 2.390 911 F HA 0.186 4.715 4.527 0.004 0.000 0.361 911 F C -0.175 175.379 175.800 -0.409 0.000 1.124 911 F CA -0.969 56.480 58.000 -0.918 0.000 1.149 911 F CB -0.052 38.318 39.000 -1.050 0.000 1.160 911 F HN -0.098 nan 8.300 nan 0.000 0.501 912 H N 8.464 127.727 119.070 0.322 0.000 2.556 912 H HA 0.408 4.967 4.556 0.004 0.000 0.310 912 H C -0.615 174.781 175.328 0.114 0.000 1.057 912 H CA -0.163 55.936 56.048 0.086 0.000 1.264 912 H CB 0.684 30.507 29.762 0.102 0.000 1.404 912 H HN 0.562 nan 8.280 nan 0.000 0.462 913 F N -1.382 118.471 119.950 -0.161 0.000 2.741 913 F HA 0.266 4.795 4.527 0.004 0.000 0.313 913 F C -0.151 175.572 175.800 -0.129 0.000 1.153 913 F CA -1.330 56.561 58.000 -0.181 0.000 0.931 913 F CB 1.003 39.758 39.000 -0.409 0.000 1.335 913 F HN 0.165 nan 8.300 nan 0.000 0.460 914 E N 2.309 122.511 120.200 0.003 0.000 2.562 914 E HA -0.014 4.339 4.350 0.004 0.000 0.241 914 E C -0.909 175.549 176.600 -0.237 0.000 1.136 914 E CA 0.274 56.622 56.400 -0.087 0.000 0.952 914 E CB 0.267 29.977 29.700 0.016 0.000 0.975 914 E HN 0.531 nan 8.360 nan 0.000 0.494 915 K N 5.388 125.556 120.400 -0.387 0.000 2.263 915 K HA 0.306 4.629 4.320 0.004 0.000 0.282 915 K C -0.111 176.367 176.600 -0.203 0.000 1.089 915 K CA -0.286 55.763 56.287 -0.397 0.000 0.907 915 K CB 0.625 32.861 32.500 -0.439 0.000 1.148 915 K HN 0.397 nan 8.250 nan 0.000 0.470 916 I N 4.947 125.435 120.570 -0.135 0.000 2.331 916 I HA 0.231 4.404 4.170 0.004 0.000 0.292 916 I C -2.172 173.882 176.117 -0.106 0.000 0.998 916 I CA -2.746 58.493 61.300 -0.100 0.000 1.267 916 I CB 1.123 39.085 38.000 -0.064 0.000 1.386 916 I HN 0.240 nan 8.210 nan 0.000 0.476 917 P HA -0.051 nan 4.420 nan 0.000 0.266 917 P C -0.463 176.815 177.300 -0.036 0.000 1.195 917 P CA -0.128 62.923 63.100 -0.081 0.000 0.768 917 P CB 0.310 31.970 31.700 -0.067 0.000 0.838 918 F N 3.175 123.023 119.950 -0.171 0.000 2.563 918 F HA 0.180 4.709 4.527 0.002 0.000 0.363 918 F C 0.329 176.067 175.800 -0.103 0.000 1.123 918 F CA 0.282 58.185 58.000 -0.161 0.000 1.307 918 F CB 0.150 39.033 39.000 -0.195 0.000 1.115 918 F HN 0.193 nan 8.300 nan 0.000 0.592 919 D N 7.359 127.210 120.400 -0.915 0.000 2.629 919 D HA 0.314 4.957 4.640 0.004 0.000 0.250 919 D C -2.449 173.214 176.300 -1.063 0.000 1.126 919 D CA -2.424 51.139 54.000 -0.729 0.000 0.852 919 D CB 2.091 42.668 40.800 -0.372 0.000 1.335 919 D HN 0.278 nan 8.370 nan 0.000 0.518 920 P HA 0.142 nan 4.420 nan 0.000 0.277 920 P C -0.626 176.508 177.300 -0.277 0.000 1.617 920 P CA -0.005 62.768 63.100 -0.544 0.000 0.829 920 P CB -0.412 31.329 31.700 0.069 0.000 1.774 921 A N 0.265 122.873 122.820 -0.354 0.000 2.536 921 A HA 0.613 4.936 4.320 0.004 0.000 0.329 921 A C 0.244 177.719 177.584 -0.183 0.000 1.321 921 A CA -0.206 51.722 52.037 -0.182 0.000 0.804 921 A CB 0.518 19.428 19.000 -0.151 0.000 1.126 921 A HN 0.041 nan 8.150 nan 0.000 0.480 922 E N 0.323 120.454 120.200 -0.114 0.000 2.986 922 E HA -0.025 4.328 4.350 0.004 0.000 0.174 922 E C -0.306 176.284 176.600 -0.017 0.000 1.198 922 E CA 0.912 57.279 56.400 -0.055 0.000 2.311 922 E CB -0.618 29.041 29.700 -0.068 0.000 1.519 922 E HN 0.775 nan 8.360 nan 0.000 0.667 923 M N 0.000 119.575 119.600 -0.041 0.000 2.572 923 M HA 0.000 4.483 4.480 0.004 0.000 0.227 923 M CA 0.000 55.325 55.300 0.042 0.000 0.988 923 M CB 0.000 32.686 32.600 0.144 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411