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_D 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 0.000 176.656 176.600 0.093 0.000 0.988 803 K CA 0.000 56.347 56.287 0.099 0.000 0.838 803 K CB 0.000 32.562 32.500 0.104 0.000 1.064 804 E N 1.644 121.908 120.200 0.106 0.000 2.243 804 E HA 0.285 4.635 4.350 -0.000 0.000 0.260 804 E C -0.833 175.832 176.600 0.109 0.000 0.985 804 E CA -0.894 55.560 56.400 0.089 0.000 0.858 804 E CB 0.808 30.552 29.700 0.075 0.000 1.210 804 E HN 0.130 nan 8.360 nan 0.000 0.411 805 N N 1.150 119.904 118.700 0.090 0.000 2.483 805 N HA 0.022 4.762 4.740 -0.000 0.000 0.264 805 N C -1.076 174.513 175.510 0.132 0.000 1.197 805 N CA 0.306 53.420 53.050 0.106 0.000 0.927 805 N CB 0.368 38.899 38.487 0.074 0.000 1.065 805 N HN 0.291 nan 8.380 nan 0.000 0.461 806 K N 2.238 122.715 120.400 0.129 0.000 2.295 806 K HA 0.395 4.715 4.320 -0.000 0.000 0.239 806 K C -0.500 176.127 176.600 0.043 0.000 0.991 806 K CA -0.891 55.453 56.287 0.094 0.000 0.845 806 K CB 1.740 34.291 32.500 0.084 0.000 1.197 806 K HN 0.418 nan 8.250 nan 0.000 0.441 807 K N 1.548 121.916 120.400 -0.054 0.000 2.130 807 K HA 0.398 4.718 4.320 -0.000 0.000 0.268 807 K C -0.646 175.812 176.600 -0.238 0.000 0.983 807 K CA -0.486 55.655 56.287 -0.243 0.000 0.893 807 K CB 0.858 33.228 32.500 -0.217 0.000 1.066 807 K HN 0.282 nan 8.250 nan 0.000 0.450 808 L N 5.347 126.378 121.223 -0.321 0.000 2.305 808 L HA 0.462 4.802 4.340 -0.000 0.000 0.284 808 L C -0.682 176.072 176.870 -0.193 0.000 1.013 808 L CA -0.774 53.891 54.840 -0.292 0.000 0.819 808 L CB 0.885 42.644 42.059 -0.499 0.000 1.227 808 L HN 0.435 nan 8.230 nan 0.000 0.417 809 L N 2.439 123.633 121.223 -0.048 0.000 2.342 809 L HA 0.425 4.765 4.340 -0.000 0.000 0.271 809 L C 0.108 177.081 176.870 0.173 0.000 1.008 809 L CA -0.703 54.163 54.840 0.044 0.000 0.818 809 L CB 2.362 44.424 42.059 0.005 0.000 1.296 809 L HN 0.612 nan 8.230 nan 0.000 0.427 810 C N 2.129 121.568 119.300 0.232 0.000 2.592 810 C HA 0.010 4.470 4.460 -0.000 0.000 0.408 810 C C 2.034 177.079 174.990 0.091 0.000 1.436 810 C CA -0.179 58.992 59.018 0.255 0.000 1.595 810 C CB -0.373 27.674 27.740 0.512 0.000 2.487 810 C HN 0.956 nan 8.230 nan 0.000 0.610 811 R N 3.378 123.870 120.500 -0.012 0.000 2.249 811 R HA -0.121 4.219 4.340 -0.000 0.000 0.230 811 R C 2.137 178.346 176.300 -0.151 0.000 1.121 811 R CA 2.062 58.119 56.100 -0.072 0.000 0.997 811 R CB -0.150 30.112 30.300 -0.063 0.000 0.867 811 R HN 0.895 nan 8.270 nan 0.000 0.465 812 K N -0.953 119.311 120.400 -0.227 0.000 2.121 812 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 812 K C 1.672 178.220 176.600 -0.086 0.000 1.041 812 K CA 1.121 57.249 56.287 -0.265 0.000 0.969 812 K CB 0.064 32.276 32.500 -0.480 0.000 0.799 812 K HN 0.408 nan 8.250 nan 0.000 0.456 813 C N 0.409 119.712 119.300 0.004 0.000 2.799 813 C HA 0.423 4.882 4.460 -0.000 0.000 0.267 813 C C 0.369 175.387 174.990 0.048 0.000 1.257 813 C CA -0.497 58.542 59.018 0.035 0.000 1.702 813 C CB 0.286 28.068 27.740 0.070 0.000 1.934 813 C HN 0.450 nan 8.230 nan 0.000 0.594 814 K N -0.042 120.392 120.400 0.057 0.000 3.500 814 K HA -0.162 4.158 4.320 -0.000 0.000 0.313 814 K C 0.411 177.056 176.600 0.074 0.000 1.338 814 K CA 1.220 57.536 56.287 0.048 0.000 0.963 814 K CB -2.473 30.037 32.500 0.016 0.000 1.267 814 K HN 0.969 nan 8.250 nan 0.000 0.448 815 A N 1.229 124.124 122.820 0.126 0.000 2.462 815 A HA 0.338 4.658 4.320 -0.000 0.000 0.243 815 A C 0.587 178.259 177.584 0.147 0.000 1.076 815 A CA -0.282 51.839 52.037 0.141 0.000 0.773 815 A CB 0.254 19.366 19.000 0.187 0.000 1.010 815 A HN 0.305 nan 8.150 nan 0.000 0.493 816 L N 2.702 123.980 121.223 0.091 0.000 2.559 816 L HA 0.294 4.634 4.340 -0.000 0.000 0.274 816 L C 1.025 177.961 176.870 0.110 0.000 1.205 816 L CA 1.343 56.198 54.840 0.026 0.000 0.907 816 L CB 0.313 42.364 42.059 -0.015 0.000 1.153 816 L HN 0.794 nan 8.230 nan 0.000 0.490 817 A N 4.896 127.738 122.820 0.037 0.000 1.938 817 A HA 0.407 4.727 4.320 -0.000 0.000 0.207 817 A C 0.796 178.438 177.584 0.096 0.000 1.292 817 A CA 0.754 52.873 52.037 0.137 0.000 0.700 817 A CB -0.311 18.596 19.000 -0.156 0.000 0.947 817 A HN 1.074 nan 8.150 nan 0.000 0.476 818 C N -4.788 114.392 119.300 -0.200 0.000 3.253 818 C HA 0.730 5.189 4.460 -0.000 0.000 0.361 818 C C -1.834 172.919 174.990 -0.395 0.000 1.498 818 C CA -1.503 57.397 59.018 -0.197 0.000 1.163 818 C CB -0.209 27.347 27.740 -0.306 0.000 1.687 818 C HN 0.435 nan 8.230 nan 0.000 0.430 819 Y N 0.421 120.643 120.300 -0.129 0.000 2.446 819 Y HA 0.520 5.070 4.550 -0.000 0.000 0.345 819 Y C 1.831 177.644 175.900 -0.143 0.000 0.984 819 Y CA 0.226 58.261 58.100 -0.109 0.000 1.058 819 Y CB 2.044 40.473 38.460 -0.052 0.000 1.220 819 Y HN 0.918 nan 8.280 nan 0.000 0.455 820 T N -2.201 112.344 114.554 -0.015 0.000 2.996 820 T HA -0.199 4.151 4.350 -0.000 0.000 0.271 820 T C 1.738 176.461 174.700 0.037 0.000 1.126 820 T CA 1.225 63.244 62.100 -0.135 0.000 1.103 820 T CB -0.265 68.399 68.868 -0.341 0.000 0.870 820 T HN 0.711 nan 8.240 nan 0.000 0.528 821 A N 1.939 124.806 122.820 0.079 0.000 2.014 821 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 821 A C 2.067 179.671 177.584 0.034 0.000 1.163 821 A CA 1.170 53.242 52.037 0.059 0.000 0.652 821 A CB -0.263 18.749 19.000 0.021 0.000 0.808 821 A HN 0.518 nan 8.150 nan 0.000 0.449 822 D N -0.455 119.961 120.400 0.027 0.000 2.348 822 D HA 0.111 4.751 4.640 -0.000 0.000 0.211 822 D C 0.454 176.729 176.300 -0.043 0.000 0.998 822 D CA 0.189 54.186 54.000 -0.006 0.000 0.873 822 D CB 0.042 40.842 40.800 -0.001 0.000 0.925 822 D HN 0.181 nan 8.370 nan 0.000 0.524 823 V N 2.024 121.918 119.914 -0.033 0.000 2.811 823 V HA 0.143 4.263 4.120 -0.000 0.000 0.302 823 V C 0.632 176.733 176.094 0.012 0.000 1.063 823 V CA 0.089 62.371 62.300 -0.031 0.000 1.088 823 V CB 1.022 32.878 31.823 0.056 0.000 0.982 823 V HN 0.029 nan 8.190 nan 0.000 0.485 824 R N 2.005 122.477 120.500 -0.047 0.000 2.698 824 R HA 0.603 4.943 4.340 -0.000 0.000 0.275 824 R C -1.630 174.516 176.300 -0.257 0.000 1.001 824 R CA -0.715 55.349 56.100 -0.059 0.000 0.896 824 R CB 2.126 32.491 30.300 0.109 0.000 1.218 824 R HN 0.445 nan 8.270 nan 0.000 0.462 825 V N 3.427 123.143 119.914 -0.329 0.000 2.370 825 V HA 0.524 4.644 4.120 -0.000 0.000 0.283 825 V C 0.503 176.363 176.094 -0.389 0.000 1.023 825 V CA -0.711 61.216 62.300 -0.623 0.000 0.857 825 V CB 1.585 32.972 31.823 -0.725 0.000 0.985 825 V HN 0.536 nan 8.190 nan 0.000 0.443 826 I N 4.165 124.449 120.570 -0.478 0.000 2.321 826 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 826 I C 0.368 176.337 176.117 -0.246 0.000 0.998 826 I CA -0.291 60.752 61.300 -0.429 0.000 1.227 826 I CB 1.130 38.641 38.000 -0.814 0.000 1.368 826 I HN 0.672 nan 8.210 nan 0.000 0.466 827 E N 5.546 125.665 120.200 -0.134 0.000 2.389 827 E HA -0.257 4.093 4.350 -0.000 0.000 0.243 827 E C 0.518 177.065 176.600 -0.087 0.000 1.154 827 E CA 1.052 57.438 56.400 -0.024 0.000 0.723 827 E CB -1.404 28.359 29.700 0.105 0.000 1.261 827 E HN 0.902 nan 8.360 nan 0.000 0.390 828 E N -3.299 116.797 120.200 -0.174 0.000 3.904 828 E HA -0.374 3.976 4.350 -0.000 0.000 0.316 828 E C 0.977 177.409 176.600 -0.279 0.000 0.643 828 E CA 1.820 58.097 56.400 -0.205 0.000 1.129 828 E CB -1.859 27.778 29.700 -0.104 0.000 1.635 828 E HN 0.748 nan 8.360 nan 0.000 0.424 829 C N -1.605 117.478 119.300 -0.362 0.000 3.657 829 C HA 0.416 4.876 4.460 -0.000 0.000 0.291 829 C C 0.230 174.824 174.990 -0.659 0.000 1.572 829 C CA -0.659 58.119 59.018 -0.400 0.000 1.818 829 C CB -0.692 26.858 27.740 -0.317 0.000 2.903 829 C HN 0.228 nan 8.230 nan 0.000 0.632 830 H N 0.151 118.952 119.070 -0.448 0.000 2.587 830 H HA 0.556 5.112 4.556 -0.000 0.000 0.325 830 H C -1.367 173.482 175.328 -0.798 0.000 1.012 830 H CA -0.042 55.748 56.048 -0.429 0.000 1.213 830 H CB 0.704 30.297 29.762 -0.281 0.000 1.431 830 H HN 0.339 nan 8.280 nan 0.000 0.492 831 Y N 1.655 121.630 120.300 -0.542 0.000 2.328 831 Y HA 0.378 4.928 4.550 -0.000 0.000 0.337 831 Y C 0.700 176.314 175.900 -0.476 0.000 1.008 831 Y CA -0.421 57.274 58.100 -0.675 0.000 1.129 831 Y CB 1.890 39.529 38.460 -1.368 0.000 1.185 831 Y HN 0.518 nan 8.280 nan 0.000 0.476 832 T N 2.691 117.034 114.554 -0.351 0.000 2.924 832 T HA 0.746 5.096 4.350 -0.000 0.000 0.291 832 T C -1.359 173.186 174.700 -0.259 0.000 1.045 832 T CA -0.618 61.296 62.100 -0.310 0.000 1.015 832 T CB 0.905 69.537 68.868 -0.394 0.000 1.103 832 T HN 0.310 nan 8.240 nan 0.000 0.496 833 V N 4.795 124.528 119.914 -0.302 0.000 2.459 833 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 833 V C 0.089 176.128 176.094 -0.093 0.000 1.029 833 V CA -0.834 61.238 62.300 -0.380 0.000 0.874 833 V CB 1.329 32.453 31.823 -1.166 0.000 0.985 833 V HN 0.766 nan 8.190 nan 0.000 0.438 834 L N 3.462 124.671 121.223 -0.024 0.000 2.439 834 L HA 0.875 5.214 4.340 -0.000 0.000 0.259 834 L C 0.856 177.801 176.870 0.126 0.000 1.129 834 L CA 0.065 54.950 54.840 0.075 0.000 0.803 834 L CB 1.124 43.209 42.059 0.044 0.000 1.161 834 L HN 0.959 nan 8.230 nan 0.000 0.462 835 G N 0.809 109.695 108.800 0.144 0.000 2.719 835 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 835 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 835 G C -0.178 174.850 174.900 0.213 0.000 1.201 835 G CA -0.476 44.718 45.100 0.156 0.000 0.768 835 G HN 0.715 nan 8.290 nan 0.000 0.629 836 D N 0.650 121.146 120.400 0.160 0.000 2.277 836 D HA 0.078 4.718 4.640 -0.000 0.000 0.208 836 D C 2.618 179.006 176.300 0.147 0.000 0.962 836 D CA 1.361 55.447 54.000 0.144 0.000 0.865 836 D CB -0.096 40.760 40.800 0.093 0.000 0.939 836 D HN 0.807 nan 8.370 nan 0.000 0.510 837 A N 1.159 124.082 122.820 0.173 0.000 1.865 837 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 837 A C 2.046 179.781 177.584 0.252 0.000 1.191 837 A CA 1.118 53.264 52.037 0.183 0.000 0.623 837 A CB -1.054 18.065 19.000 0.197 0.000 0.826 837 A HN 0.224 nan 8.150 nan 0.000 0.444 838 F N 0.761 120.822 119.950 0.185 0.000 2.095 838 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 838 F C 2.027 178.029 175.800 0.336 0.000 1.104 838 F CA 2.243 60.418 58.000 0.293 0.000 1.232 838 F CB -0.417 38.755 39.000 0.286 0.000 0.987 838 F HN 0.092 nan 8.300 nan 0.000 0.475 839 K N 0.626 121.133 120.400 0.180 0.000 2.189 839 K HA -0.246 4.074 4.320 -0.000 0.000 0.207 839 K C 2.015 178.311 176.600 -0.507 0.000 1.046 839 K CA 1.806 57.976 56.287 -0.195 0.000 0.928 839 K CB -0.501 31.997 32.500 -0.004 0.000 0.720 839 K HN 0.453 nan 8.250 nan 0.000 0.458 840 E N -1.208 118.870 120.200 -0.204 0.000 2.481 840 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 840 E C 0.818 177.319 176.600 -0.165 0.000 1.047 840 E CA 0.338 56.633 56.400 -0.175 0.000 0.867 840 E CB 0.162 29.836 29.700 -0.042 0.000 0.858 840 E HN 0.319 nan 8.360 nan 0.000 0.513 841 C N 0.045 119.255 119.300 -0.149 0.000 2.611 841 C HA 0.165 4.625 4.460 -0.000 0.000 0.282 841 C C 0.823 175.731 174.990 -0.137 0.000 1.321 841 C CA -0.554 58.473 59.018 0.015 0.000 1.747 841 C CB -0.792 27.158 27.740 0.350 0.000 2.124 841 C HN 0.336 nan 8.230 nan 0.000 0.531 842 F N 0.809 120.554 119.950 -0.340 0.000 2.585 842 F HA 0.820 5.347 4.527 -0.000 0.000 0.350 842 F C -0.552 175.112 175.800 -0.226 0.000 1.074 842 F CA -1.456 56.272 58.000 -0.452 0.000 1.032 842 F CB 0.426 39.169 39.000 -0.429 0.000 1.330 842 F HN -0.139 nan 8.300 nan 0.000 0.495 843 V N -0.708 119.254 119.914 0.081 0.000 2.733 843 V HA 0.706 4.826 4.120 -0.000 0.000 0.306 843 V C -0.616 175.659 176.094 0.302 0.000 1.084 843 V CA -0.766 61.578 62.300 0.073 0.000 0.905 843 V CB 0.489 32.316 31.823 0.007 0.000 1.010 843 V HN 1.133 nan 8.190 nan 0.000 0.424 844 S N 4.135 119.991 115.700 0.261 0.000 2.654 844 S HA 0.836 5.306 4.470 -0.000 0.000 0.283 844 S C -0.256 174.426 174.600 0.136 0.000 1.180 844 S CA -0.944 57.406 58.200 0.250 0.000 1.021 844 S CB 1.745 65.090 63.200 0.241 0.000 1.018 844 S HN 0.810 nan 8.310 nan 0.000 0.532 845 R N 1.791 122.327 120.500 0.060 0.000 2.797 845 R HA 0.346 4.686 4.340 -0.000 0.000 0.274 845 R C -3.156 172.948 176.300 -0.327 0.000 1.652 845 R CA -1.755 54.290 56.100 -0.092 0.000 1.175 845 R CB 1.493 31.753 30.300 -0.066 0.000 1.283 845 R HN 0.573 nan 8.270 nan 0.000 0.513 846 P HA -0.058 nan 4.420 nan 0.000 0.261 846 P C -0.512 176.837 177.300 0.083 0.000 1.165 846 P CA 0.759 63.843 63.100 -0.028 0.000 0.759 846 P CB 0.666 32.383 31.700 0.028 0.000 0.772 847 H N 1.777 120.912 119.070 0.108 0.000 2.949 847 H HA 0.425 4.981 4.556 -0.000 0.000 0.310 847 H C -1.640 173.741 175.328 0.088 0.000 1.405 847 H CA -2.245 53.865 56.048 0.103 0.000 1.253 847 H CB 0.858 30.700 29.762 0.132 0.000 1.932 847 H HN 0.376 nan 8.280 nan 0.000 0.602 848 P HA -0.093 nan 4.420 nan 0.000 0.267 848 P C -0.203 177.172 177.300 0.125 0.000 1.195 848 P CA 0.292 63.467 63.100 0.125 0.000 0.773 848 P CB 1.263 33.014 31.700 0.086 0.000 0.837 849 K N 0.138 120.587 120.400 0.082 0.000 1.749 849 K HA -0.252 4.068 4.320 -0.000 0.000 0.124 849 K C -0.945 175.701 176.600 0.076 0.000 0.981 849 K CA 2.028 58.349 56.287 0.057 0.000 0.341 849 K CB -2.717 29.806 32.500 0.039 0.000 0.657 849 K HN 0.496 nan 8.250 nan 0.000 0.879 850 P HA 0.086 nan 4.420 nan 0.000 0.210 850 P C -0.123 177.082 177.300 -0.157 0.000 1.130 850 P CA 0.961 64.123 63.100 0.103 0.000 0.905 850 P CB 0.592 32.507 31.700 0.358 0.000 0.774 851 K N -2.575 117.576 120.400 -0.416 0.000 2.889 851 K HA 0.123 4.443 4.320 -0.000 0.000 0.290 851 K C -0.475 175.734 176.600 -0.652 0.000 1.035 851 K CA -0.433 55.414 56.287 -0.732 0.000 0.776 851 K CB 0.002 31.712 32.500 -1.317 0.000 1.457 851 K HN -0.371 nan 8.250 nan 0.000 0.363 852 Q N 0.633 120.114 119.800 -0.532 0.000 2.282 852 Q HA 0.186 4.526 4.340 -0.000 0.000 0.206 852 Q C -0.591 175.281 176.000 -0.213 0.000 0.878 852 Q CA 0.059 55.710 55.803 -0.253 0.000 0.944 852 Q CB 0.015 28.664 28.738 -0.147 0.000 1.100 852 Q HN 0.567 nan 8.270 nan 0.000 0.509 853 F N 1.529 121.396 119.950 -0.137 0.000 2.806 853 F HA -0.395 4.132 4.527 -0.000 0.000 0.214 853 F C 1.414 177.069 175.800 -0.242 0.000 1.045 853 F CA 1.068 58.944 58.000 -0.205 0.000 0.810 853 F CB -2.461 36.342 39.000 -0.329 0.000 0.651 853 F HN 0.238 nan 8.300 nan 0.000 0.832 854 S N -3.436 112.237 115.700 -0.046 0.000 1.887 854 S HA -0.444 4.026 4.470 -0.000 0.000 0.215 854 S C 1.454 176.020 174.600 -0.056 0.000 0.989 854 S CA 1.646 59.823 58.200 -0.039 0.000 1.659 854 S CB -1.472 61.724 63.200 -0.007 0.000 2.260 854 S HN 0.914 nan 8.310 nan 0.000 0.556 855 S N 1.996 117.610 115.700 -0.144 0.000 2.646 855 S HA 0.648 5.117 4.470 -0.000 0.000 0.192 855 S C 0.865 175.400 174.600 -0.108 0.000 1.218 855 S CA -0.089 58.035 58.200 -0.126 0.000 1.545 855 S CB -0.760 62.290 63.200 -0.250 0.000 0.737 855 S HN 1.006 nan 8.310 nan 0.000 0.467 856 F N 1.553 121.569 119.950 0.109 0.000 2.579 856 F HA 0.428 4.955 4.527 -0.000 0.000 0.311 856 F C 0.473 176.356 175.800 0.137 0.000 1.272 856 F CA -0.518 57.559 58.000 0.127 0.000 1.335 856 F CB -0.027 39.026 39.000 0.089 0.000 1.191 856 F HN 0.458 nan 8.300 nan 0.000 0.575 857 E N 1.061 121.509 120.200 0.414 0.000 2.114 857 E HA 0.126 4.476 4.350 -0.000 0.000 0.266 857 E C -0.907 175.941 176.600 0.412 0.000 0.896 857 E CA -0.793 55.787 56.400 0.301 0.000 0.750 857 E CB 0.909 30.707 29.700 0.163 0.000 1.121 857 E HN 0.668 nan 8.360 nan 0.000 0.413 858 K N 6.000 126.711 120.400 0.519 0.000 2.021 858 K HA 0.024 4.344 4.320 -0.000 0.000 0.238 858 K C 0.733 177.506 176.600 0.288 0.000 1.149 858 K CA 0.005 56.568 56.287 0.460 0.000 1.105 858 K CB 0.107 32.967 32.500 0.599 0.000 1.246 858 K HN 0.568 nan 8.250 nan 0.000 0.307 859 R N 1.333 121.963 120.500 0.216 0.000 2.151 859 R HA -0.118 4.222 4.340 -0.000 0.000 0.220 859 R C 0.843 177.216 176.300 0.122 0.000 1.120 859 R CA 1.693 57.877 56.100 0.139 0.000 0.882 859 R CB -0.208 30.142 30.300 0.085 0.000 0.806 859 R HN 0.567 nan 8.270 nan 0.000 0.440 860 A N 0.302 123.183 122.820 0.102 0.000 2.464 860 A HA 0.540 4.860 4.320 -0.000 0.000 0.268 860 A C -1.043 176.561 177.584 0.032 0.000 1.244 860 A CA -0.595 51.468 52.037 0.042 0.000 0.871 860 A CB 1.149 20.141 19.000 -0.015 0.000 1.400 860 A HN 0.129 nan 8.150 nan 0.000 0.455 861 K N 0.607 120.964 120.400 -0.071 0.000 2.221 861 K HA 0.561 4.881 4.320 -0.000 0.000 0.258 861 K C -0.968 175.491 176.600 -0.235 0.000 0.944 861 K CA -0.239 55.952 56.287 -0.160 0.000 0.823 861 K CB 1.742 34.174 32.500 -0.114 0.000 1.113 861 K HN 0.635 nan 8.250 nan 0.000 0.431 862 I N -0.593 119.756 120.570 -0.369 0.000 2.498 862 I HA 0.595 4.765 4.170 -0.000 0.000 0.301 862 I C -1.003 174.755 176.117 -0.598 0.000 0.984 862 I CA -0.753 60.414 61.300 -0.220 0.000 1.204 862 I CB 0.725 38.600 38.000 -0.208 0.000 1.362 862 I HN 0.307 nan 8.210 nan 0.000 0.471 863 F N 3.588 123.460 119.950 -0.130 0.000 2.588 863 F HA 0.409 4.936 4.527 -0.000 0.000 0.314 863 F C 0.188 175.543 175.800 -0.741 0.000 1.069 863 F CA -1.029 56.745 58.000 -0.377 0.000 0.931 863 F CB 1.258 40.143 39.000 -0.192 0.000 1.260 863 F HN 0.666 nan 8.300 nan 0.000 0.465 864 C N 2.298 120.974 119.300 -1.039 0.000 2.523 864 C HA 0.383 4.843 4.460 -0.000 0.000 0.406 864 C C 1.463 176.230 174.990 -0.372 0.000 1.449 864 C CA 0.126 58.514 59.018 -1.050 0.000 1.588 864 C CB -1.091 26.439 27.740 -0.350 0.000 2.514 864 C HN 0.919 nan 8.230 nan 0.000 0.606 865 A N 5.543 128.183 122.820 -0.300 0.000 2.276 865 A HA 0.222 4.542 4.320 -0.000 0.000 0.212 865 A C 1.113 178.654 177.584 -0.073 0.000 1.230 865 A CA 0.080 52.029 52.037 -0.148 0.000 0.844 865 A CB -0.317 18.589 19.000 -0.156 0.000 0.860 865 A HN 0.903 nan 8.150 nan 0.000 0.486 866 R N 0.258 120.735 120.500 -0.038 0.000 2.707 866 R HA 0.173 4.513 4.340 -0.000 0.000 0.270 866 R C 0.422 176.719 176.300 -0.004 0.000 1.083 866 R CA -0.076 56.030 56.100 0.010 0.000 1.182 866 R CB 0.136 30.472 30.300 0.060 0.000 1.084 866 R HN 0.488 nan 8.270 nan 0.000 0.528 867 Q N 2.341 122.142 119.800 0.003 0.000 2.296 867 Q HA 0.014 4.354 4.340 -0.000 0.000 0.263 867 Q C -0.738 175.261 176.000 -0.002 0.000 1.026 867 Q CA 0.285 56.085 55.803 -0.005 0.000 0.912 867 Q CB 0.268 29.005 28.738 -0.002 0.000 1.198 867 Q HN 0.572 nan 8.270 nan 0.000 0.407 868 N N 2.189 120.882 118.700 -0.011 0.000 2.816 868 N HA -0.184 4.556 4.740 -0.000 0.000 0.247 868 N C -1.109 174.402 175.510 0.002 0.000 1.100 868 N CA 0.932 53.977 53.050 -0.008 0.000 0.687 868 N CB -1.711 36.772 38.487 -0.006 0.000 1.003 868 N HN 0.548 nan 8.380 nan 0.000 0.554 869 C N 0.610 119.915 119.300 0.008 0.000 3.104 869 C HA 0.233 4.693 4.460 -0.000 0.000 0.206 869 C C 0.546 175.570 174.990 0.057 0.000 1.429 869 C CA -0.318 58.722 59.018 0.036 0.000 1.105 869 C CB -0.981 26.789 27.740 0.050 0.000 1.904 869 C HN 0.339 nan 8.230 nan 0.000 0.626 870 S N 2.305 118.024 115.700 0.030 0.000 4.053 870 S HA 0.052 4.522 4.470 -0.000 0.000 0.184 870 S C -0.024 174.706 174.600 0.216 0.000 1.324 870 S CA 0.277 58.488 58.200 0.018 0.000 0.956 870 S CB -0.938 62.172 63.200 -0.151 0.000 1.503 870 S HN 0.816 nan 8.310 nan 0.000 0.440 871 H N 2.440 121.578 119.070 0.113 0.000 2.767 871 H HA 0.194 4.750 4.556 -0.000 0.000 0.316 871 H C -0.040 175.416 175.328 0.214 0.000 1.059 871 H CA -0.899 55.257 56.048 0.180 0.000 1.461 871 H CB 0.317 30.181 29.762 0.170 0.000 1.475 871 H HN 0.215 nan 8.280 nan 0.000 0.531 872 D N 3.959 124.317 120.400 -0.070 0.000 2.389 872 D HA -0.091 4.549 4.640 -0.000 0.000 0.263 872 D C -0.025 176.099 176.300 -0.293 0.000 1.255 872 D CA 0.025 53.820 54.000 -0.342 0.000 0.914 872 D CB 0.227 40.902 40.800 -0.208 0.000 1.116 872 D HN 0.508 nan 8.370 nan 0.000 0.502 873 W N 3.534 124.561 121.300 -0.454 0.000 2.630 873 W HA 0.356 5.016 4.660 -0.000 0.000 0.271 873 W C 1.351 177.774 176.519 -0.160 0.000 1.244 873 W CA 0.603 57.763 57.345 -0.308 0.000 1.353 873 W CB -0.225 29.232 29.460 -0.006 0.000 1.080 873 W HN 0.619 nan 8.180 nan 0.000 0.594 874 G N -0.241 108.560 108.800 0.002 0.000 2.512 874 G HA2 0.305 4.265 3.960 -0.000 0.000 0.181 874 G HA3 0.305 4.265 3.960 -0.000 0.000 0.181 874 G C -1.456 173.383 174.900 -0.101 0.000 1.173 874 G CA -0.300 44.792 45.100 -0.013 0.000 0.988 874 G HN 0.075 nan 8.290 nan 0.000 0.485 875 I N -2.462 118.070 120.570 -0.063 0.000 2.934 875 I HA 0.781 4.951 4.170 -0.000 0.000 0.306 875 I C -1.027 175.050 176.117 -0.067 0.000 1.110 875 I CA -1.139 60.133 61.300 -0.047 0.000 1.019 875 I CB 2.557 40.566 38.000 0.015 0.000 1.227 875 I HN 0.571 nan 8.210 nan 0.000 0.434 876 H N 3.647 122.679 119.070 -0.064 0.000 2.457 876 H HA 0.797 5.353 4.556 -0.000 0.000 0.335 876 H C -1.038 174.281 175.328 -0.016 0.000 1.115 876 H CA -0.310 55.708 56.048 -0.050 0.000 1.219 876 H CB 2.023 31.795 29.762 0.017 0.000 1.471 876 H HN 0.713 nan 8.280 nan 0.000 0.491 877 V N 1.507 121.552 119.914 0.217 0.000 3.202 877 V HA 0.532 4.651 4.120 -0.000 0.000 0.306 877 V C -0.938 175.273 176.094 0.195 0.000 1.283 877 V CA -1.157 61.247 62.300 0.173 0.000 1.065 877 V CB 2.338 34.176 31.823 0.025 0.000 1.079 877 V HN 0.602 nan 8.190 nan 0.000 0.448 878 K N 1.472 122.007 120.400 0.225 0.000 2.293 878 K HA 0.511 4.831 4.320 -0.000 0.000 0.267 878 K C -2.033 174.735 176.600 0.280 0.000 1.010 878 K CA -0.546 55.866 56.287 0.209 0.000 0.875 878 K CB 1.473 34.061 32.500 0.146 0.000 1.106 878 K HN 0.794 nan 8.250 nan 0.000 0.450 879 Y N 4.131 124.500 120.300 0.116 0.000 2.328 879 Y HA 0.096 4.645 4.550 -0.000 0.000 0.337 879 Y C -0.369 175.637 175.900 0.177 0.000 0.966 879 Y CA -1.401 56.777 58.100 0.131 0.000 1.136 879 Y CB 0.831 39.282 38.460 -0.015 0.000 1.170 879 Y HN 0.629 nan 8.280 nan 0.000 0.470 880 K N 4.095 124.270 120.400 -0.374 0.000 4.226 880 K HA -0.350 3.970 4.320 -0.000 0.000 0.274 880 K C 0.412 176.873 176.600 -0.232 0.000 0.782 880 K CA 1.318 57.403 56.287 -0.337 0.000 0.692 880 K CB -1.897 30.286 32.500 -0.527 0.000 1.843 880 K HN 1.037 nan 8.250 nan 0.000 0.420 881 T N -1.200 113.232 114.554 -0.204 0.000 7.880 881 T HA -0.222 4.128 4.350 -0.000 0.000 0.303 881 T C -0.269 174.208 174.700 -0.371 0.000 2.087 881 T CA 1.549 63.449 62.100 -0.334 0.000 3.396 881 T CB -1.172 67.371 68.868 -0.541 0.000 1.703 881 T HN 0.487 nan 8.240 nan 0.000 0.997 882 F N 2.862 122.858 119.950 0.076 0.000 2.421 882 F HA 0.482 5.009 4.527 -0.000 0.000 0.337 882 F C 0.581 176.463 175.800 0.137 0.000 1.105 882 F CA -1.053 57.026 58.000 0.131 0.000 1.049 882 F CB 1.045 40.170 39.000 0.208 0.000 1.139 882 F HN 0.221 nan 8.300 nan 0.000 0.479 883 E N 4.516 124.917 120.200 0.335 0.000 2.055 883 E HA 0.490 4.840 4.350 -0.000 0.000 0.274 883 E C -0.892 175.952 176.600 0.406 0.000 0.949 883 E CA -0.649 55.947 56.400 0.327 0.000 0.775 883 E CB 1.086 30.932 29.700 0.243 0.000 1.097 883 E HN 0.478 nan 8.360 nan 0.000 0.404 884 I N -0.012 120.659 120.570 0.168 0.000 2.892 884 I HA 0.610 4.780 4.170 -0.000 0.000 0.306 884 I C -3.044 172.790 176.117 -0.471 0.000 1.078 884 I CA -3.304 57.935 61.300 -0.101 0.000 1.032 884 I CB 1.518 39.412 38.000 -0.177 0.000 1.229 884 I HN 0.295 nan 8.210 nan 0.000 0.435 885 P HA 0.332 nan 4.420 nan 0.000 0.284 885 P C -0.908 176.184 177.300 -0.346 0.000 1.253 885 P CA -0.283 62.489 63.100 -0.547 0.000 0.800 885 P CB 2.002 33.433 31.700 -0.449 0.000 0.961 886 V N 5.031 124.768 119.914 -0.294 0.000 2.443 886 V HA 0.334 4.454 4.120 -0.000 0.000 0.293 886 V C 0.556 176.632 176.094 -0.029 0.000 1.021 886 V CA -0.703 61.464 62.300 -0.221 0.000 0.848 886 V CB 1.347 32.973 31.823 -0.328 0.000 0.998 886 V HN 0.432 nan 8.190 nan 0.000 0.424 887 I N 1.750 122.369 120.570 0.081 0.000 2.577 887 I HA 0.665 4.835 4.170 -0.000 0.000 0.305 887 I C -0.241 176.177 176.117 0.503 0.000 0.986 887 I CA -0.895 60.592 61.300 0.312 0.000 1.189 887 I CB 1.453 39.672 38.000 0.366 0.000 1.355 887 I HN 0.386 nan 8.210 nan 0.000 0.476 888 K N 3.461 124.128 120.400 0.444 0.000 2.234 888 K HA 0.263 4.582 4.320 -0.000 0.000 0.277 888 K C 0.604 177.347 176.600 0.239 0.000 1.038 888 K CA -0.570 55.926 56.287 0.348 0.000 0.888 888 K CB 1.914 34.482 32.500 0.114 0.000 1.091 888 K HN 0.601 nan 8.250 nan 0.000 0.467 889 I N 2.673 123.143 120.570 -0.168 0.000 2.567 889 I HA -0.207 3.963 4.170 -0.000 0.000 0.257 889 I C 1.635 177.582 176.117 -0.283 0.000 1.184 889 I CA 1.621 62.515 61.300 -0.676 0.000 1.451 889 I CB -0.168 36.759 38.000 -1.789 0.000 1.089 889 I HN 0.734 nan 8.210 nan 0.000 0.441 890 E N -0.643 119.439 120.200 -0.196 0.000 2.511 890 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 890 E C 1.535 178.053 176.600 -0.137 0.000 1.066 890 E CA 0.510 56.828 56.400 -0.136 0.000 0.871 890 E CB 0.106 29.753 29.700 -0.090 0.000 0.863 890 E HN 0.455 nan 8.360 nan 0.000 0.520 891 S N -0.346 115.200 115.700 -0.257 0.000 2.556 891 S HA 0.173 4.643 4.470 -0.000 0.000 0.216 891 S C -0.344 173.796 174.600 -0.767 0.000 0.970 891 S CA -0.081 57.838 58.200 -0.469 0.000 0.912 891 S CB 0.201 62.954 63.200 -0.745 0.000 0.790 891 S HN 0.109 nan 8.310 nan 0.000 0.504 892 F N 0.140 119.994 119.950 -0.160 0.000 2.639 892 F HA 0.623 5.150 4.527 -0.000 0.000 0.339 892 F C -0.292 175.391 175.800 -0.195 0.000 1.071 892 F CA -1.261 56.612 58.000 -0.213 0.000 0.994 892 F CB 1.050 39.860 39.000 -0.317 0.000 1.341 892 F HN -0.365 nan 8.300 nan 0.000 0.498 893 V N 2.267 122.200 119.914 0.032 0.000 2.376 893 V HA 0.339 4.459 4.120 -0.000 0.000 0.287 893 V C -0.719 175.305 176.094 -0.116 0.000 1.015 893 V CA -0.926 61.330 62.300 -0.074 0.000 0.834 893 V CB 1.465 33.248 31.823 -0.068 0.000 1.001 893 V HN 0.592 nan 8.190 nan 0.000 0.428 894 V N 5.063 124.860 119.914 -0.195 0.000 2.530 894 V HA 0.505 4.625 4.120 -0.000 0.000 0.282 894 V C -0.026 175.967 176.094 -0.169 0.000 1.048 894 V CA 0.321 62.475 62.300 -0.243 0.000 0.997 894 V CB 1.361 32.896 31.823 -0.480 0.000 0.987 894 V HN 1.049 nan 8.190 nan 0.000 0.477 895 E N 4.969 125.096 120.200 -0.123 0.000 2.210 895 E HA 0.276 4.626 4.350 -0.000 0.000 0.266 895 E C -1.078 175.499 176.600 -0.039 0.000 0.883 895 E CA -0.778 55.575 56.400 -0.079 0.000 0.761 895 E CB 1.441 31.101 29.700 -0.068 0.000 1.156 895 E HN 0.879 nan 8.360 nan 0.000 0.412 896 D N 6.105 126.493 120.400 -0.020 0.000 2.343 896 D HA 0.000 4.640 4.640 -0.000 0.000 0.255 896 D C 1.749 178.060 176.300 0.019 0.000 1.187 896 D CA -0.403 53.605 54.000 0.014 0.000 0.875 896 D CB 0.811 41.622 40.800 0.018 0.000 1.136 896 D HN 0.545 nan 8.370 nan 0.000 0.469 897 I N 2.860 123.454 120.570 0.041 0.000 2.127 897 I HA -0.249 3.921 4.170 -0.000 0.000 0.241 897 I C 1.944 178.084 176.117 0.038 0.000 1.075 897 I CA 1.417 62.748 61.300 0.051 0.000 1.334 897 I CB -2.057 35.993 38.000 0.083 0.000 1.040 897 I HN 0.365 nan 8.210 nan 0.000 0.405 898 A N 1.438 124.279 122.820 0.036 0.000 1.873 898 A HA -0.156 4.163 4.320 -0.000 0.000 0.215 898 A C 2.438 180.034 177.584 0.019 0.000 1.186 898 A CA 2.990 55.044 52.037 0.027 0.000 0.616 898 A CB -1.297 17.720 19.000 0.028 0.000 0.823 898 A HN 0.690 nan 8.150 nan 0.000 0.442 899 T N -4.897 109.667 114.554 0.016 0.000 3.051 899 T HA 0.377 4.726 4.350 -0.000 0.000 0.255 899 T C 1.508 176.209 174.700 0.001 0.000 1.085 899 T CA 1.210 63.315 62.100 0.008 0.000 1.109 899 T CB 0.022 68.894 68.868 0.007 0.000 0.921 899 T HN 1.754 nan 8.240 nan 0.000 0.488 900 G N 0.878 109.679 108.800 0.000 0.000 2.162 900 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 900 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 900 G C 0.112 174.999 174.900 -0.021 0.000 0.976 900 G CA 0.073 45.168 45.100 -0.008 0.000 0.655 900 G HN 0.739 nan 8.290 nan 0.000 0.533 901 V N 1.578 121.479 119.914 -0.022 0.000 2.479 901 V HA 0.292 4.412 4.120 -0.000 0.000 0.281 901 V C 0.717 176.776 176.094 -0.058 0.000 1.031 901 V CA 0.456 62.734 62.300 -0.037 0.000 1.038 901 V CB 1.217 33.022 31.823 -0.029 0.000 0.981 901 V HN 0.485 nan 8.190 nan 0.000 0.478 902 Q N 2.889 122.642 119.800 -0.077 0.000 2.293 902 Q HA 0.556 4.896 4.340 -0.000 0.000 0.261 902 Q C -0.130 175.776 176.000 -0.157 0.000 0.960 902 Q CA -0.362 55.377 55.803 -0.107 0.000 0.882 902 Q CB 2.183 30.865 28.738 -0.094 0.000 1.275 902 Q HN 0.771 nan 8.270 nan 0.000 0.445 903 T N 2.048 116.471 114.554 -0.218 0.000 2.887 903 T HA 0.618 4.968 4.350 -0.000 0.000 0.288 903 T C -1.100 173.340 174.700 -0.433 0.000 1.021 903 T CA -0.665 61.221 62.100 -0.355 0.000 1.000 903 T CB 0.679 69.270 68.868 -0.461 0.000 1.034 903 T HN 0.445 nan 8.240 nan 0.000 0.467 904 L N 4.565 125.498 121.223 -0.484 0.000 2.296 904 L HA 0.559 4.899 4.340 -0.000 0.000 0.286 904 L C -1.037 175.508 176.870 -0.542 0.000 1.023 904 L CA -0.969 53.637 54.840 -0.390 0.000 0.812 904 L CB 1.077 42.989 42.059 -0.245 0.000 1.223 904 L HN 0.676 nan 8.230 nan 0.000 0.421 905 Y N 0.240 120.363 120.300 -0.295 0.000 2.621 905 Y HA 0.348 4.897 4.550 -0.000 0.000 0.334 905 Y C 0.999 176.745 175.900 -0.256 0.000 1.074 905 Y CA -0.407 57.519 58.100 -0.290 0.000 1.149 905 Y CB 2.207 40.428 38.460 -0.399 0.000 1.302 905 Y HN 0.607 nan 8.280 nan 0.000 0.501 906 S N -1.422 114.260 115.700 -0.030 0.000 2.651 906 S HA 0.378 4.848 4.470 -0.000 0.000 0.259 906 S C -0.447 174.102 174.600 -0.085 0.000 1.073 906 S CA -0.465 57.690 58.200 -0.074 0.000 1.090 906 S CB 0.251 63.424 63.200 -0.046 0.000 1.042 906 S HN 0.520 nan 8.310 nan 0.000 0.581 907 K N 0.513 120.872 120.400 -0.068 0.000 2.507 907 K HA 0.326 4.646 4.320 -0.000 0.000 0.252 907 K C -0.962 175.594 176.600 -0.074 0.000 0.943 907 K CA -0.685 55.578 56.287 -0.039 0.000 0.808 907 K CB 1.215 33.731 32.500 0.027 0.000 1.142 907 K HN 0.115 nan 8.250 nan 0.000 0.426 908 W N 3.109 124.357 121.300 -0.087 0.000 2.321 908 W HA -0.251 4.408 4.660 -0.000 0.000 0.285 908 W C 1.972 178.393 176.519 -0.163 0.000 1.213 908 W CA 1.378 58.593 57.345 -0.218 0.000 1.205 908 W CB -0.039 29.154 29.460 -0.446 0.000 1.134 908 W HN 0.638 nan 8.180 nan 0.000 0.549 909 K N -0.275 120.199 120.400 0.125 0.000 2.209 909 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 909 K C 1.049 177.640 176.600 -0.014 0.000 1.048 909 K CA 1.932 58.268 56.287 0.082 0.000 0.940 909 K CB -0.502 32.053 32.500 0.092 0.000 0.729 909 K HN 0.092 nan 8.250 nan 0.000 0.451 910 D N 0.118 120.480 120.400 -0.063 0.000 2.333 910 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 910 D C -0.122 175.921 176.300 -0.428 0.000 0.984 910 D CA 0.315 54.228 54.000 -0.146 0.000 0.873 910 D CB -0.022 40.839 40.800 0.101 0.000 0.935 910 D HN 0.146 nan 8.370 nan 0.000 0.521 911 F N 2.760 122.269 119.950 -0.735 0.000 2.404 911 F HA 0.193 4.720 4.527 -0.000 0.000 0.359 911 F C -0.385 175.194 175.800 -0.368 0.000 1.134 911 F CA -1.261 56.142 58.000 -0.995 0.000 1.160 911 F CB -0.592 37.628 39.000 -1.300 0.000 1.186 911 F HN -0.149 nan 8.300 nan 0.000 0.526 912 H N 7.705 126.943 119.070 0.281 0.000 2.640 912 H HA 0.469 5.025 4.556 -0.000 0.000 0.297 912 H C -0.590 174.798 175.328 0.099 0.000 1.073 912 H CA -0.210 55.876 56.048 0.064 0.000 1.305 912 H CB 0.534 30.354 29.762 0.096 0.000 1.404 912 H HN 0.520 nan 8.280 nan 0.000 0.459 913 F N -1.160 118.664 119.950 -0.210 0.000 2.789 913 F HA 0.330 4.856 4.527 -0.000 0.000 0.319 913 F C -0.568 175.147 175.800 -0.143 0.000 1.168 913 F CA -1.602 56.282 58.000 -0.194 0.000 0.934 913 F CB 1.235 39.983 39.000 -0.419 0.000 1.375 913 F HN 0.263 nan 8.300 nan 0.000 0.480 914 E N 1.733 121.904 120.200 -0.048 0.000 2.161 914 E HA 0.115 4.465 4.350 -0.000 0.000 0.263 914 E C -0.988 175.409 176.600 -0.339 0.000 1.185 914 E CA -0.122 56.185 56.400 -0.154 0.000 0.938 914 E CB 0.307 30.003 29.700 -0.007 0.000 1.023 914 E HN 0.494 nan 8.360 nan 0.000 0.433 915 K N 5.430 125.521 120.400 -0.515 0.000 2.219 915 K HA 0.237 4.557 4.320 -0.000 0.000 0.280 915 K C -0.327 176.136 176.600 -0.229 0.000 1.104 915 K CA -0.191 55.812 56.287 -0.472 0.000 0.925 915 K CB 0.479 32.691 32.500 -0.480 0.000 1.261 915 K HN 0.490 nan 8.250 nan 0.000 0.445 916 I N 5.045 125.532 120.570 -0.139 0.000 2.416 916 I HA 0.122 4.292 4.170 -0.000 0.000 0.288 916 I C -2.043 174.007 176.117 -0.112 0.000 1.051 916 I CA -2.419 58.819 61.300 -0.103 0.000 1.375 916 I CB 0.784 38.747 38.000 -0.063 0.000 1.407 916 I HN 0.229 nan 8.210 nan 0.000 0.516 917 P HA -0.079 nan 4.420 nan 0.000 0.265 917 P C -0.544 176.727 177.300 -0.049 0.000 1.193 917 P CA -0.055 62.995 63.100 -0.084 0.000 0.765 917 P CB 0.286 31.945 31.700 -0.069 0.000 0.823 918 F N 3.444 123.296 119.950 -0.163 0.000 2.495 918 F HA 0.218 4.745 4.527 -0.000 0.000 0.365 918 F C 0.348 176.102 175.800 -0.075 0.000 1.090 918 F CA 0.263 58.178 58.000 -0.141 0.000 1.235 918 F CB 0.251 39.142 39.000 -0.182 0.000 1.119 918 F HN 0.182 nan 8.300 nan 0.000 0.562 919 D N 8.286 128.127 120.400 -0.933 0.000 2.593 919 D HA 0.316 4.956 4.640 -0.000 0.000 0.251 919 D C -1.964 173.760 176.300 -0.961 0.000 1.140 919 D CA -2.408 51.192 54.000 -0.666 0.000 0.855 919 D CB 2.174 42.755 40.800 -0.365 0.000 1.267 919 D HN 0.236 nan 8.370 nan 0.000 0.532 920 P HA -0.134 nan 4.420 nan 0.000 0.218 920 P C 1.208 178.267 177.300 -0.401 0.000 1.149 920 P CA 0.885 63.638 63.100 -0.578 0.000 0.817 920 P CB 0.217 31.872 31.700 -0.075 0.000 0.785 921 A N 1.028 123.702 122.820 -0.243 0.000 1.940 921 A HA -0.278 4.042 4.320 -0.000 0.000 0.221 921 A C 2.215 179.699 177.584 -0.166 0.000 1.190 921 A CA 2.208 54.158 52.037 -0.146 0.000 0.647 921 A CB -1.321 17.608 19.000 -0.118 0.000 0.821 921 A HN 0.280 nan 8.150 nan 0.000 0.457 922 E N -2.344 117.708 120.200 -0.246 0.000 2.001 922 E HA 0.060 4.410 4.350 -0.000 0.000 0.193 922 E C 0.592 177.085 176.600 -0.178 0.000 0.994 922 E CA 1.131 57.413 56.400 -0.197 0.000 0.815 922 E CB -0.030 29.530 29.700 -0.232 0.000 0.770 922 E HN 0.550 nan 8.360 nan 0.000 0.453 923 M N 0.000 119.433 119.600 -0.278 0.000 2.572 923 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 923 M CA 0.000 55.170 55.300 -0.217 0.000 0.988 923 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411