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_H 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 56.344 56.287 0.096 0.000 0.838 803 K CB 0.000 32.576 32.500 0.127 0.000 1.064 804 E N 1.645 121.901 120.200 0.093 0.000 2.392 804 E HA 0.150 4.347 4.350 -0.255 0.000 0.256 804 E C -0.394 176.261 176.600 0.092 0.000 1.145 804 E CA 0.007 56.454 56.400 0.078 0.000 0.929 804 E CB 0.405 30.148 29.700 0.071 0.000 0.998 804 E HN 0.387 nan 8.360 nan 0.000 0.442 805 N N 1.681 120.424 118.700 0.072 0.000 2.470 805 N HA 0.115 4.702 4.740 -0.255 0.000 0.268 805 N C -1.157 174.424 175.510 0.118 0.000 1.136 805 N CA 0.136 53.234 53.050 0.080 0.000 0.961 805 N CB 0.367 38.878 38.487 0.039 0.000 1.067 805 N HN 0.302 nan 8.380 nan 0.000 0.468 806 K N 2.143 122.621 120.400 0.129 0.000 2.352 806 K HA 0.434 4.601 4.320 -0.255 0.000 0.240 806 K C -0.628 176.048 176.600 0.127 0.000 1.017 806 K CA -0.903 55.466 56.287 0.137 0.000 0.851 806 K CB 1.655 34.240 32.500 0.142 0.000 1.261 806 K HN 0.387 nan 8.250 nan 0.000 0.451 807 K N 1.242 121.667 120.400 0.041 0.000 2.164 807 K HA 0.416 4.583 4.320 -0.255 0.000 0.258 807 K C -0.804 175.694 176.600 -0.170 0.000 0.951 807 K CA -0.490 55.716 56.287 -0.135 0.000 0.844 807 K CB 1.098 33.503 32.500 -0.158 0.000 1.099 807 K HN 0.285 nan 8.250 nan 0.000 0.435 808 L N 5.057 126.120 121.223 -0.267 0.000 2.272 808 L HA 0.450 4.637 4.340 -0.255 0.000 0.289 808 L C -0.795 175.965 176.870 -0.184 0.000 1.032 808 L CA -0.692 53.980 54.840 -0.281 0.000 0.810 808 L CB 0.659 42.400 42.059 -0.531 0.000 1.205 808 L HN 0.404 nan 8.230 nan 0.000 0.422 809 L N 2.608 123.807 121.223 -0.039 0.000 2.342 809 L HA 0.420 4.607 4.340 -0.255 0.000 0.271 809 L C -0.009 176.972 176.870 0.185 0.000 1.008 809 L CA -0.736 54.137 54.840 0.055 0.000 0.818 809 L CB 2.288 44.357 42.059 0.016 0.000 1.296 809 L HN 0.612 nan 8.230 nan 0.000 0.427 810 C N 1.748 121.191 119.300 0.238 0.000 2.563 810 C HA -0.019 4.289 4.460 -0.255 0.000 0.411 810 C C 2.014 177.040 174.990 0.060 0.000 1.386 810 C CA -0.002 59.157 59.018 0.234 0.000 1.703 810 C CB -0.052 27.950 27.740 0.437 0.000 2.596 810 C HN 0.952 nan 8.230 nan 0.000 0.605 811 R N 2.823 123.284 120.500 -0.066 0.000 2.189 811 R HA -0.031 4.157 4.340 -0.255 0.000 0.218 811 R C 2.184 178.357 176.300 -0.213 0.000 1.074 811 R CA 1.637 57.656 56.100 -0.136 0.000 0.991 811 R CB -0.132 30.073 30.300 -0.157 0.000 0.883 811 R HN 0.873 nan 8.270 nan 0.000 0.457 812 K N -0.606 119.617 120.400 -0.294 0.000 2.121 812 K HA -0.063 4.105 4.320 -0.255 0.000 0.203 812 K C 1.854 178.398 176.600 -0.093 0.000 1.041 812 K CA 1.222 57.339 56.287 -0.285 0.000 0.969 812 K CB 0.038 32.285 32.500 -0.422 0.000 0.799 812 K HN 0.404 nan 8.250 nan 0.000 0.456 813 C N 0.227 119.524 119.300 -0.004 0.000 2.735 813 C HA 0.392 4.700 4.460 -0.255 0.000 0.271 813 C C 0.466 175.481 174.990 0.042 0.000 1.281 813 C CA -0.318 58.718 59.018 0.031 0.000 1.719 813 C CB 0.269 28.052 27.740 0.071 0.000 2.024 813 C HN 0.474 nan 8.230 nan 0.000 0.566 814 K N 0.017 120.449 120.400 0.054 0.000 3.467 814 K HA -0.145 4.022 4.320 -0.255 0.000 0.309 814 K C 0.428 177.073 176.600 0.075 0.000 1.350 814 K CA 1.108 57.423 56.287 0.047 0.000 0.934 814 K CB -2.485 30.025 32.500 0.016 0.000 1.312 814 K HN 0.935 nan 8.250 nan 0.000 0.461 815 A N 1.266 124.161 122.820 0.126 0.000 2.366 815 A HA 0.429 4.597 4.320 -0.255 0.000 0.249 815 A C 0.562 178.232 177.584 0.143 0.000 1.084 815 A CA -0.467 51.650 52.037 0.134 0.000 0.794 815 A CB 0.412 19.514 19.000 0.170 0.000 1.034 815 A HN 0.245 nan 8.150 nan 0.000 0.491 816 L N 1.230 122.513 121.223 0.099 0.000 2.410 816 L HA 0.409 4.596 4.340 -0.255 0.000 0.273 816 L C 0.825 177.768 176.870 0.122 0.000 1.152 816 L CA 0.952 55.815 54.840 0.038 0.000 0.855 816 L CB 0.932 42.978 42.059 -0.021 0.000 1.129 816 L HN 0.836 nan 8.230 nan 0.000 0.463 817 A N 5.365 128.224 122.820 0.065 0.000 1.999 817 A HA 0.323 4.490 4.320 -0.255 0.000 0.200 817 A C 0.615 178.301 177.584 0.170 0.000 1.363 817 A CA 0.741 52.894 52.037 0.193 0.000 0.844 817 A CB 0.006 18.984 19.000 -0.037 0.000 0.954 817 A HN 0.922 nan 8.150 nan 0.000 0.481 818 C N -4.572 114.640 119.300 -0.148 0.000 3.167 818 C HA 0.676 4.983 4.460 -0.255 0.000 0.348 818 C C -1.827 172.919 174.990 -0.406 0.000 1.394 818 C CA -1.530 57.369 59.018 -0.198 0.000 1.204 818 C CB -0.323 27.273 27.740 -0.240 0.000 1.467 818 C HN 0.362 nan 8.230 nan 0.000 0.446 819 Y N 1.051 121.301 120.300 -0.083 0.000 2.377 819 Y HA 0.493 4.890 4.550 -0.255 0.000 0.339 819 Y C 2.021 177.849 175.900 -0.120 0.000 1.011 819 Y CA 0.463 58.517 58.100 -0.078 0.000 1.093 819 Y CB 2.076 40.517 38.460 -0.032 0.000 1.201 819 Y HN 0.963 nan 8.280 nan 0.000 0.455 820 T N -1.417 113.135 114.554 -0.002 0.000 2.802 820 T HA -0.300 3.897 4.350 -0.255 0.000 0.269 820 T C 1.955 176.651 174.700 -0.007 0.000 1.062 820 T CA 1.421 63.423 62.100 -0.162 0.000 1.133 820 T CB -0.342 68.292 68.868 -0.390 0.000 0.852 820 T HN 0.718 nan 8.240 nan 0.000 0.485 821 A N 2.345 125.204 122.820 0.064 0.000 1.972 821 A HA -0.091 4.076 4.320 -0.255 0.000 0.219 821 A C 2.048 179.661 177.584 0.048 0.000 1.169 821 A CA 1.571 53.644 52.037 0.061 0.000 0.635 821 A CB -0.503 18.516 19.000 0.031 0.000 0.810 821 A HN 0.578 nan 8.150 nan 0.000 0.446 822 D N -0.442 119.985 120.400 0.045 0.000 2.355 822 D HA 0.108 4.595 4.640 -0.255 0.000 0.218 822 D C 0.314 176.595 176.300 -0.033 0.000 1.004 822 D CA 0.211 54.219 54.000 0.015 0.000 0.880 822 D CB -0.101 40.711 40.800 0.021 0.000 0.911 822 D HN 0.207 nan 8.370 nan 0.000 0.528 823 V N 2.117 122.018 119.914 -0.022 0.000 2.583 823 V HA 0.221 4.188 4.120 -0.255 0.000 0.287 823 V C 0.627 176.727 176.094 0.009 0.000 1.051 823 V CA -0.296 61.989 62.300 -0.026 0.000 1.010 823 V CB 1.297 33.147 31.823 0.044 0.000 0.988 823 V HN -0.043 nan 8.190 nan 0.000 0.478 824 R N 2.668 123.125 120.500 -0.071 0.000 2.807 824 R HA 0.660 4.847 4.340 -0.255 0.000 0.276 824 R C -1.348 174.776 176.300 -0.294 0.000 0.979 824 R CA -0.796 55.250 56.100 -0.090 0.000 0.928 824 R CB 2.244 32.587 30.300 0.072 0.000 1.191 824 R HN 0.466 nan 8.270 nan 0.000 0.471 825 V N 3.730 123.422 119.914 -0.370 0.000 2.370 825 V HA 0.451 4.418 4.120 -0.255 0.000 0.279 825 V C 0.513 176.391 176.094 -0.360 0.000 1.029 825 V CA -0.605 61.303 62.300 -0.652 0.000 0.870 825 V CB 1.480 32.849 31.823 -0.757 0.000 0.984 825 V HN 0.540 nan 8.190 nan 0.000 0.451 826 I N 3.781 124.134 120.570 -0.362 0.000 2.307 826 I HA 0.330 4.348 4.170 -0.255 0.000 0.289 826 I C 0.598 176.695 176.117 -0.033 0.000 1.021 826 I CA -0.094 61.087 61.300 -0.198 0.000 1.224 826 I CB 0.796 38.546 38.000 -0.417 0.000 1.376 826 I HN 0.855 nan 8.210 nan 0.000 0.470 827 E N 5.538 125.744 120.200 0.011 0.000 2.298 827 E HA -0.229 3.969 4.350 -0.255 0.000 0.235 827 E C 0.440 177.025 176.600 -0.025 0.000 1.167 827 E CA 0.755 57.194 56.400 0.065 0.000 0.708 827 E CB -0.719 29.099 29.700 0.197 0.000 1.236 827 E HN 0.854 nan 8.360 nan 0.000 0.386 828 E N -3.466 116.664 120.200 -0.117 0.000 3.812 828 E HA -0.398 3.799 4.350 -0.255 0.000 0.321 828 E C 0.955 177.422 176.600 -0.222 0.000 0.674 828 E CA 1.497 57.802 56.400 -0.159 0.000 1.113 828 E CB -1.954 27.694 29.700 -0.086 0.000 1.602 828 E HN 0.739 nan 8.360 nan 0.000 0.440 829 C N -2.049 117.075 119.300 -0.294 0.000 4.260 829 C HA 0.240 4.548 4.460 -0.255 0.000 0.363 829 C C 0.453 175.201 174.990 -0.404 0.000 1.765 829 C CA -0.659 58.180 59.018 -0.298 0.000 1.877 829 C CB -0.050 27.549 27.740 -0.236 0.000 3.089 829 C HN 0.256 nan 8.230 nan 0.000 0.652 830 H N 1.216 120.174 119.070 -0.187 0.000 2.552 830 H HA 0.427 4.821 4.556 -0.269 0.000 0.311 830 H C -1.296 173.787 175.328 -0.408 0.000 1.071 830 H CA 0.447 56.438 56.048 -0.095 0.000 1.307 830 H CB 0.470 30.303 29.762 0.119 0.000 1.416 830 H HN 0.421 nan 8.280 nan 0.000 0.464 831 Y N 1.309 121.406 120.300 -0.339 0.000 2.328 831 Y HA 0.230 4.625 4.550 -0.257 0.000 0.337 831 Y C 1.108 176.807 175.900 -0.336 0.000 1.008 831 Y CA -0.248 57.555 58.100 -0.496 0.000 1.129 831 Y CB 1.757 39.596 38.460 -1.036 0.000 1.185 831 Y HN 0.475 nan 8.280 nan 0.000 0.476 832 T N 2.356 116.741 114.554 -0.281 0.000 2.926 832 T HA 0.786 4.983 4.350 -0.255 0.000 0.289 832 T C -1.313 173.204 174.700 -0.305 0.000 1.054 832 T CA -0.591 61.319 62.100 -0.317 0.000 1.015 832 T CB 0.999 69.563 68.868 -0.507 0.000 1.167 832 T HN 0.307 nan 8.240 nan 0.000 0.526 833 V N 3.429 123.135 119.914 -0.346 0.000 2.604 833 V HA 0.533 4.500 4.120 -0.255 0.000 0.305 833 V C 0.070 176.074 176.094 -0.150 0.000 1.043 833 V CA -0.829 61.222 62.300 -0.414 0.000 0.888 833 V CB 1.576 32.707 31.823 -1.154 0.000 0.995 833 V HN 0.764 nan 8.190 nan 0.000 0.429 834 L N 2.871 124.058 121.223 -0.060 0.000 2.488 834 L HA 0.837 5.024 4.340 -0.255 0.000 0.249 834 L C 1.144 178.084 176.870 0.116 0.000 1.151 834 L CA 0.530 55.405 54.840 0.058 0.000 0.806 834 L CB 0.839 42.939 42.059 0.068 0.000 1.261 834 L HN 0.973 nan 8.230 nan 0.000 0.484 835 G N 0.270 109.148 108.800 0.130 0.000 2.693 835 G HA2 -0.207 3.600 3.960 -0.255 0.000 0.226 835 G HA3 -0.207 3.600 3.960 -0.255 0.000 0.226 835 G C -0.186 174.826 174.900 0.187 0.000 1.354 835 G CA 0.044 45.232 45.100 0.146 0.000 0.873 835 G HN 0.722 nan 8.290 nan 0.000 0.562 836 D N -0.315 120.186 120.400 0.168 0.000 2.479 836 D HA 0.283 4.770 4.640 -0.255 0.000 0.221 836 D C 2.462 178.859 176.300 0.162 0.000 1.104 836 D CA 0.862 54.956 54.000 0.155 0.000 0.849 836 D CB 0.186 41.047 40.800 0.102 0.000 1.072 836 D HN 0.727 nan 8.370 nan 0.000 0.502 837 A N 0.845 123.775 122.820 0.184 0.000 1.972 837 A HA -0.170 3.998 4.320 -0.255 0.000 0.219 837 A C 1.869 179.610 177.584 0.261 0.000 1.169 837 A CA 0.921 53.071 52.037 0.188 0.000 0.635 837 A CB -0.700 18.416 19.000 0.195 0.000 0.810 837 A HN 0.196 nan 8.150 nan 0.000 0.446 838 F N 0.698 120.758 119.950 0.183 0.000 2.163 838 F HA -0.024 4.349 4.527 -0.256 0.000 0.297 838 F C 2.079 178.094 175.800 0.358 0.000 1.094 838 F CA 1.619 59.792 58.000 0.289 0.000 1.290 838 F CB -0.244 38.927 39.000 0.286 0.000 1.017 838 F HN 0.113 nan 8.300 nan 0.000 0.483 839 K N 0.445 120.988 120.400 0.239 0.000 2.089 839 K HA -0.277 3.890 4.320 -0.255 0.000 0.210 839 K C 1.855 178.140 176.600 -0.525 0.000 1.048 839 K CA 2.234 58.432 56.287 -0.149 0.000 0.926 839 K CB -0.606 31.890 32.500 -0.007 0.000 0.714 839 K HN 0.579 nan 8.250 nan 0.000 0.448 840 E N 0.209 120.279 120.200 -0.217 0.000 2.347 840 E HA -0.115 4.082 4.350 -0.255 0.000 0.196 840 E C 1.640 178.126 176.600 -0.191 0.000 1.008 840 E CA 0.987 57.268 56.400 -0.199 0.000 0.852 840 E CB -0.256 29.403 29.700 -0.068 0.000 0.783 840 E HN 0.241 nan 8.360 nan 0.000 0.505 841 C N 0.795 120.011 119.300 -0.140 0.000 2.500 841 C HA 0.168 4.475 4.460 -0.255 0.000 0.273 841 C C 0.592 175.512 174.990 -0.115 0.000 1.428 841 C CA -0.433 58.580 59.018 -0.008 0.000 1.766 841 C CB -1.519 26.358 27.740 0.228 0.000 1.817 841 C HN 0.512 nan 8.230 nan 0.000 0.543 842 F N -0.422 119.349 119.950 -0.299 0.000 2.603 842 F HA 0.768 5.144 4.527 -0.252 0.000 0.317 842 F C -0.644 175.034 175.800 -0.203 0.000 1.066 842 F CA -1.546 56.228 58.000 -0.377 0.000 0.941 842 F CB 0.759 39.558 39.000 -0.335 0.000 1.291 842 F HN -0.159 nan 8.300 nan 0.000 0.472 843 V N -0.409 119.503 119.914 -0.004 0.000 2.667 843 V HA 0.799 4.766 4.120 -0.255 0.000 0.308 843 V C -0.383 175.832 176.094 0.202 0.000 1.048 843 V CA -0.593 61.702 62.300 -0.009 0.000 0.928 843 V CB 1.003 32.798 31.823 -0.046 0.000 1.004 843 V HN 0.942 nan 8.190 nan 0.000 0.444 844 S N 2.647 118.418 115.700 0.117 0.000 2.654 844 S HA 0.750 5.067 4.470 -0.255 0.000 0.283 844 S C -0.123 174.545 174.600 0.113 0.000 1.180 844 S CA -0.773 57.521 58.200 0.156 0.000 1.021 844 S CB 1.282 64.504 63.200 0.036 0.000 1.018 844 S HN 0.870 nan 8.310 nan 0.000 0.532 845 R N 1.423 122.003 120.500 0.135 0.000 2.855 845 R HA 0.273 4.461 4.340 -0.255 0.000 0.261 845 R C -3.026 173.269 176.300 -0.008 0.000 1.826 845 R CA -1.520 54.618 56.100 0.062 0.000 1.435 845 R CB 0.538 30.903 30.300 0.109 0.000 1.383 845 R HN 0.386 nan 8.270 nan 0.000 0.583 846 P HA -0.179 nan 4.420 nan 0.000 0.266 846 P C -0.856 176.416 177.300 -0.047 0.000 1.162 846 P CA 0.698 63.797 63.100 -0.000 0.000 0.758 846 P CB 0.380 32.091 31.700 0.018 0.000 0.774 847 H N 3.694 122.807 119.070 0.071 0.000 2.502 847 H HA 0.157 4.563 4.556 -0.250 0.000 0.327 847 H C -1.667 173.687 175.328 0.043 0.000 1.099 847 H CA -1.879 54.206 56.048 0.061 0.000 1.323 847 H CB 0.684 30.484 29.762 0.063 0.000 1.450 847 H HN 0.303 nan 8.280 nan 0.000 0.502 848 P HA 0.022 nan 4.420 nan 0.000 0.258 848 P C -0.371 176.984 177.300 0.091 0.000 1.563 848 P CA 0.280 63.443 63.100 0.106 0.000 1.241 848 P CB 0.058 31.808 31.700 0.084 0.000 1.811 849 K N -0.169 120.284 120.400 0.088 0.000 2.972 849 K HA -0.129 4.039 4.320 -0.255 0.000 0.853 849 K C -2.612 174.024 176.600 0.061 0.000 2.102 849 K CA -0.584 55.738 56.287 0.058 0.000 1.382 849 K CB -2.003 30.515 32.500 0.030 0.000 2.605 849 K HN 0.233 nan 8.250 nan 0.000 0.218 850 P HA 0.397 nan 4.420 nan 0.000 0.297 850 P C -1.415 175.838 177.300 -0.078 0.000 1.315 850 P CA 0.255 63.349 63.100 -0.009 0.000 0.807 850 P CB 0.870 32.580 31.700 0.017 0.000 2.055 851 K N -0.987 119.365 120.400 -0.081 0.000 2.362 851 K HA 0.021 4.189 4.320 -0.255 0.000 0.355 851 K C 0.624 177.157 176.600 -0.113 0.000 1.434 851 K CA 0.052 56.253 56.287 -0.143 0.000 1.207 851 K CB -0.452 31.932 32.500 -0.193 0.000 1.428 851 K HN 0.338 nan 8.250 nan 0.000 0.457 852 Q N 3.568 123.309 119.800 -0.099 0.000 2.172 852 Q HA -0.037 4.150 4.340 -0.255 0.000 0.200 852 Q C 0.563 176.605 176.000 0.070 0.000 0.964 852 Q CA 0.797 56.590 55.803 -0.016 0.000 0.855 852 Q CB -0.138 28.602 28.738 0.003 0.000 0.918 852 Q HN 0.431 nan 8.270 nan 0.000 0.444 853 F N 1.221 121.148 119.950 -0.039 0.000 2.406 853 F HA 0.621 5.143 4.527 -0.009 0.000 0.327 853 F C -0.158 175.574 175.800 -0.113 0.000 1.153 853 F CA -1.232 56.732 58.000 -0.060 0.000 1.218 853 F CB 0.554 39.527 39.000 -0.045 0.000 1.215 853 F HN 0.063 nan 8.300 nan 0.000 0.570 854 S N -0.365 115.399 115.700 0.107 0.000 3.052 854 S HA -0.029 4.288 4.470 -0.255 0.000 0.831 854 S C 0.750 175.198 174.600 -0.252 0.000 0.941 854 S CA -0.153 57.963 58.200 -0.141 0.000 1.352 854 S CB -1.284 61.823 63.200 -0.155 0.000 0.958 854 S HN 1.713 nan 8.310 nan 0.000 0.243 855 S N 0.824 116.340 115.700 -0.307 0.000 2.574 855 S HA -0.282 4.036 4.470 -0.255 0.000 0.307 855 S C 0.680 175.271 174.600 -0.015 0.000 1.244 855 S CA 2.620 60.718 58.200 -0.171 0.000 1.144 855 S CB -1.209 61.894 63.200 -0.161 0.000 1.130 855 S HN 1.556 nan 8.310 nan 0.000 0.444 856 F N 0.990 120.991 119.950 0.084 0.000 2.764 856 F HA 0.836 5.230 4.527 -0.220 0.000 0.347 856 F C -0.512 175.322 175.800 0.057 0.000 1.151 856 F CA -1.459 56.607 58.000 0.111 0.000 1.021 856 F CB 1.034 40.139 39.000 0.174 0.000 1.438 856 F HN 0.161 nan 8.300 nan 0.000 0.516 857 E N 0.584 120.997 120.200 0.355 0.000 2.176 857 E HA 0.352 4.550 4.350 -0.255 0.000 0.267 857 E C -1.214 175.523 176.600 0.228 0.000 0.893 857 E CA -1.110 55.417 56.400 0.211 0.000 0.761 857 E CB 2.414 32.190 29.700 0.126 0.000 1.133 857 E HN 0.629 nan 8.360 nan 0.000 0.409 858 K N 2.289 122.796 120.400 0.179 0.000 2.168 858 K HA 0.219 4.386 4.320 -0.255 0.000 0.258 858 K C 0.108 176.805 176.600 0.161 0.000 1.010 858 K CA -0.248 56.140 56.287 0.169 0.000 0.929 858 K CB 0.631 33.194 32.500 0.105 0.000 0.998 858 K HN 0.730 nan 8.250 nan 0.000 0.479 859 R N 0.499 121.137 120.500 0.230 0.000 2.637 859 R HA 0.272 4.459 4.340 -0.255 0.000 0.262 859 R C -0.808 175.673 176.300 0.300 0.000 0.959 859 R CA -0.032 56.209 56.100 0.235 0.000 1.061 859 R CB 1.443 31.868 30.300 0.208 0.000 1.610 859 R HN 0.589 nan 8.270 nan 0.000 0.548 860 A N 0.802 123.850 122.820 0.381 0.000 2.522 860 A HA 0.461 4.628 4.320 -0.255 0.000 0.291 860 A C -1.725 175.977 177.584 0.196 0.000 1.039 860 A CA -0.873 51.302 52.037 0.229 0.000 0.643 860 A CB 1.038 20.106 19.000 0.114 0.000 1.310 860 A HN -0.002 nan 8.150 nan 0.000 0.436 861 K N 0.373 120.771 120.400 -0.004 0.000 2.118 861 K HA 0.722 4.889 4.320 -0.255 0.000 0.254 861 K C -0.599 175.927 176.600 -0.123 0.000 0.961 861 K CA -0.424 55.821 56.287 -0.071 0.000 0.876 861 K CB 1.659 34.068 32.500 -0.151 0.000 1.077 861 K HN 0.682 nan 8.250 nan 0.000 0.440 862 I N -0.967 119.390 120.570 -0.355 0.000 2.569 862 I HA 0.597 4.614 4.170 -0.255 0.000 0.296 862 I C -1.122 174.640 176.117 -0.591 0.000 1.028 862 I CA -0.878 60.307 61.300 -0.191 0.000 1.082 862 I CB 1.076 39.031 38.000 -0.074 0.000 1.264 862 I HN 0.325 nan 8.210 nan 0.000 0.429 863 F N 3.265 123.128 119.950 -0.145 0.000 2.620 863 F HA 0.475 4.850 4.527 -0.252 0.000 0.320 863 F C 0.174 175.457 175.800 -0.862 0.000 1.069 863 F CA -1.213 56.537 58.000 -0.416 0.000 0.953 863 F CB 1.023 39.878 39.000 -0.243 0.000 1.322 863 F HN 0.634 nan 8.300 nan 0.000 0.479 864 C N 2.008 120.662 119.300 -1.076 0.000 2.590 864 C HA 0.415 4.722 4.460 -0.255 0.000 0.411 864 C C 1.644 176.357 174.990 -0.460 0.000 1.420 864 C CA 0.206 58.534 59.018 -1.149 0.000 1.643 864 C CB -0.993 26.525 27.740 -0.370 0.000 2.528 864 C HN 0.921 nan 8.230 nan 0.000 0.606 865 A N 6.573 129.161 122.820 -0.386 0.000 2.067 865 A HA 0.043 4.210 4.320 -0.255 0.000 0.219 865 A C 1.362 178.880 177.584 -0.111 0.000 1.158 865 A CA 0.712 52.633 52.037 -0.195 0.000 0.661 865 A CB -0.217 18.679 19.000 -0.173 0.000 0.801 865 A HN 0.883 nan 8.150 nan 0.000 0.452 866 R N 1.763 122.221 120.500 -0.071 0.000 2.458 866 R HA 0.045 4.232 4.340 -0.255 0.000 0.303 866 R C 0.262 176.541 176.300 -0.034 0.000 1.013 866 R CA 0.133 56.221 56.100 -0.020 0.000 1.026 866 R CB -0.091 30.229 30.300 0.033 0.000 0.948 866 R HN 0.808 nan 8.270 nan 0.000 0.417 867 Q N 1.816 121.596 119.800 -0.033 0.000 2.432 867 Q HA -0.046 4.141 4.340 -0.255 0.000 0.264 867 Q C 0.293 176.277 176.000 -0.027 0.000 1.035 867 Q CA 0.339 56.120 55.803 -0.038 0.000 0.908 867 Q CB 0.284 29.001 28.738 -0.035 0.000 1.280 867 Q HN 0.718 nan 8.270 nan 0.000 0.455 868 N N -0.906 117.774 118.700 -0.033 0.000 2.878 868 N HA -0.278 4.310 4.740 -0.255 0.000 0.247 868 N C -0.445 175.057 175.510 -0.014 0.000 1.021 868 N CA 1.626 54.661 53.050 -0.024 0.000 0.873 868 N CB -1.771 36.706 38.487 -0.017 0.000 1.128 868 N HN 0.733 nan 8.380 nan 0.000 0.571 869 C N -0.095 119.198 119.300 -0.012 0.000 3.070 869 C HA 0.535 4.842 4.460 -0.255 0.000 0.226 869 C C 0.637 175.643 174.990 0.027 0.000 2.355 869 C CA 1.783 60.811 59.018 0.017 0.000 1.480 869 C CB -0.352 27.410 27.740 0.036 0.000 1.232 869 C HN 1.416 nan 8.230 nan 0.000 0.761 870 S N 1.424 117.119 115.700 -0.007 0.000 3.524 870 S HA -0.256 4.061 4.470 -0.255 0.000 0.377 870 S C -0.515 174.181 174.600 0.160 0.000 0.949 870 S CA 1.221 59.414 58.200 -0.011 0.000 1.264 870 S CB -2.670 60.445 63.200 -0.141 0.000 0.918 870 S HN 1.030 nan 8.310 nan 0.000 0.517 871 H N 1.469 120.571 119.070 0.055 0.000 2.548 871 H HA 0.534 4.938 4.556 -0.253 0.000 0.331 871 H C 0.117 175.559 175.328 0.189 0.000 1.093 871 H CA -0.010 56.130 56.048 0.152 0.000 1.367 871 H CB 0.959 30.832 29.762 0.185 0.000 1.455 871 H HN 0.515 nan 8.280 nan 0.000 0.519 872 D N 3.378 123.644 120.400 -0.223 0.000 2.487 872 D HA -0.123 4.364 4.640 -0.255 0.000 0.243 872 D C -0.167 176.010 176.300 -0.205 0.000 1.154 872 D CA 0.207 53.988 54.000 -0.365 0.000 0.876 872 D CB 0.274 40.892 40.800 -0.305 0.000 1.161 872 D HN 0.564 nan 8.370 nan 0.000 0.478 873 W N 3.241 124.271 121.300 -0.450 0.000 2.901 873 W HA 0.346 4.852 4.660 -0.256 0.000 0.281 873 W C 1.255 177.692 176.519 -0.138 0.000 1.167 873 W CA 0.449 57.629 57.345 -0.274 0.000 1.506 873 W CB 0.161 29.587 29.460 -0.057 0.000 0.985 873 W HN 0.689 nan 8.180 nan 0.000 0.590 874 G N 0.585 109.380 108.800 -0.008 0.000 2.384 874 G HA2 0.170 3.977 3.960 -0.255 0.000 0.150 874 G HA3 0.170 3.977 3.960 -0.255 0.000 0.150 874 G C -1.155 173.727 174.900 -0.029 0.000 1.269 874 G CA -0.270 44.843 45.100 0.022 0.000 1.094 874 G HN 0.196 nan 8.290 nan 0.000 0.467 875 I N -2.550 118.040 120.570 0.035 0.000 3.095 875 I HA 0.827 4.844 4.170 -0.255 0.000 0.310 875 I C -1.096 175.054 176.117 0.054 0.000 1.196 875 I CA -1.184 60.157 61.300 0.068 0.000 0.985 875 I CB 2.427 40.507 38.000 0.134 0.000 1.250 875 I HN 0.631 nan 8.210 nan 0.000 0.446 876 H N 2.755 121.854 119.070 0.048 0.000 2.551 876 H HA 0.718 5.122 4.556 -0.254 0.000 0.321 876 H C -0.870 174.494 175.328 0.061 0.000 1.028 876 H CA -0.342 55.737 56.048 0.051 0.000 1.215 876 H CB 1.439 31.276 29.762 0.124 0.000 1.414 876 H HN 0.654 nan 8.280 nan 0.000 0.480 877 V N 1.958 121.782 119.914 -0.150 0.000 3.046 877 V HA 0.536 4.503 4.120 -0.255 0.000 0.316 877 V C -0.446 175.633 176.094 -0.026 0.000 1.104 877 V CA -1.248 61.032 62.300 -0.032 0.000 1.006 877 V CB 1.999 33.754 31.823 -0.113 0.000 1.058 877 V HN 0.726 nan 8.190 nan 0.000 0.440 878 K N 2.102 122.563 120.400 0.103 0.000 2.354 878 K HA 0.344 4.512 4.320 -0.255 0.000 0.257 878 K C -0.944 175.769 176.600 0.188 0.000 1.062 878 K CA -0.612 55.753 56.287 0.129 0.000 0.971 878 K CB 0.505 33.075 32.500 0.116 0.000 1.305 878 K HN 0.784 nan 8.250 nan 0.000 0.449 879 Y N 2.575 122.900 120.300 0.041 0.000 2.296 879 Y HA 0.044 4.436 4.550 -0.263 0.000 0.396 879 Y C -0.005 175.906 175.900 0.018 0.000 1.347 879 Y CA -0.289 57.891 58.100 0.133 0.000 1.875 879 Y CB 0.474 39.051 38.460 0.195 0.000 1.685 879 Y HN 0.378 nan 8.280 nan 0.000 0.642 880 K N 1.863 121.952 120.400 -0.518 0.000 1.893 880 K HA -0.094 4.073 4.320 -0.255 0.000 0.231 880 K C 0.601 176.439 176.600 -1.269 0.000 1.196 880 K CA 1.309 57.154 56.287 -0.738 0.000 1.339 880 K CB -0.817 31.297 32.500 -0.644 0.000 0.907 880 K HN 0.838 nan 8.250 nan 0.000 0.351 881 T N 0.040 114.199 114.554 -0.657 0.000 11.087 881 T HA -0.231 3.966 4.350 -0.255 0.000 0.385 881 T C 0.100 174.591 174.700 -0.348 0.000 1.679 881 T CA 1.759 63.549 62.100 -0.516 0.000 2.690 881 T CB -1.074 67.466 68.868 -0.546 0.000 2.619 881 T HN 0.508 nan 8.240 nan 0.000 0.900 882 F N 1.815 121.819 119.950 0.089 0.000 2.377 882 F HA 0.726 5.098 4.527 -0.257 0.000 0.328 882 F C 0.584 176.448 175.800 0.107 0.000 1.094 882 F CA -1.352 56.718 58.000 0.117 0.000 1.093 882 F CB 0.512 39.608 39.000 0.159 0.000 1.214 882 F HN -0.024 nan 8.300 nan 0.000 0.518 883 E N 3.395 123.780 120.200 0.308 0.000 2.156 883 E HA 0.526 4.723 4.350 -0.255 0.000 0.279 883 E C -0.589 176.041 176.600 0.051 0.000 0.965 883 E CA -0.720 55.799 56.400 0.200 0.000 0.789 883 E CB 1.947 31.858 29.700 0.352 0.000 1.098 883 E HN 0.558 nan 8.360 nan 0.000 0.397 884 I N -0.070 120.334 120.570 -0.276 0.000 3.102 884 I HA 0.568 4.585 4.170 -0.255 0.000 0.310 884 I C -3.174 172.565 176.117 -0.631 0.000 1.246 884 I CA -2.930 58.144 61.300 -0.376 0.000 0.979 884 I CB 1.866 39.642 38.000 -0.374 0.000 1.267 884 I HN 0.208 nan 8.210 nan 0.000 0.451 885 P HA 0.421 nan 4.420 nan 0.000 0.294 885 P C -1.034 176.130 177.300 -0.228 0.000 1.294 885 P CA -0.399 62.529 63.100 -0.287 0.000 0.827 885 P CB 2.224 33.842 31.700 -0.136 0.000 0.992 886 V N 5.196 125.015 119.914 -0.158 0.000 2.378 886 V HA 0.357 4.324 4.120 -0.255 0.000 0.288 886 V C 0.686 176.843 176.094 0.105 0.000 1.016 886 V CA -0.717 61.544 62.300 -0.064 0.000 0.840 886 V CB 1.160 32.951 31.823 -0.054 0.000 0.994 886 V HN 0.456 nan 8.190 nan 0.000 0.431 887 I N 2.365 123.053 120.570 0.198 0.000 2.577 887 I HA 0.714 4.731 4.170 -0.255 0.000 0.305 887 I C -0.137 176.290 176.117 0.518 0.000 0.986 887 I CA -0.809 60.712 61.300 0.368 0.000 1.189 887 I CB 1.746 39.995 38.000 0.416 0.000 1.355 887 I HN 0.698 nan 8.210 nan 0.000 0.476 888 K N 4.313 124.962 120.400 0.415 0.000 2.449 888 K HA 0.338 4.505 4.320 -0.255 0.000 0.257 888 K C 0.263 176.903 176.600 0.066 0.000 0.989 888 K CA -0.691 55.782 56.287 0.310 0.000 0.916 888 K CB 2.116 34.712 32.500 0.159 0.000 1.136 888 K HN 0.678 nan 8.250 nan 0.000 0.439 889 I N 2.736 123.091 120.570 -0.358 0.000 2.450 889 I HA -0.334 3.683 4.170 -0.255 0.000 0.260 889 I C 1.592 177.523 176.117 -0.310 0.000 1.145 889 I CA 1.752 62.643 61.300 -0.681 0.000 1.413 889 I CB -0.085 36.934 38.000 -1.636 0.000 1.090 889 I HN 0.772 nan 8.210 nan 0.000 0.445 890 E N -0.936 119.128 120.200 -0.227 0.000 2.511 890 E HA -0.002 4.195 4.350 -0.255 0.000 0.196 890 E C 1.612 178.133 176.600 -0.132 0.000 1.066 890 E CA 0.719 57.031 56.400 -0.148 0.000 0.871 890 E CB -0.615 29.027 29.700 -0.096 0.000 0.863 890 E HN 0.477 nan 8.360 nan 0.000 0.520 891 S N -0.334 115.214 115.700 -0.252 0.000 2.540 891 S HA 0.278 4.596 4.470 -0.255 0.000 0.218 891 S C -0.185 173.975 174.600 -0.733 0.000 0.977 891 S CA -0.307 57.655 58.200 -0.395 0.000 0.918 891 S CB 0.011 62.828 63.200 -0.639 0.000 0.806 891 S HN 0.094 nan 8.310 nan 0.000 0.496 892 F N 0.038 119.882 119.950 -0.176 0.000 2.679 892 F HA 0.691 5.063 4.527 -0.257 0.000 0.341 892 F C -0.218 175.454 175.800 -0.213 0.000 1.095 892 F CA -1.191 56.671 58.000 -0.229 0.000 1.004 892 F CB 0.951 39.756 39.000 -0.325 0.000 1.388 892 F HN -0.328 nan 8.300 nan 0.000 0.505 893 V N 1.422 121.352 119.914 0.027 0.000 2.760 893 V HA 0.561 4.528 4.120 -0.255 0.000 0.309 893 V C -1.109 174.912 176.094 -0.120 0.000 1.077 893 V CA -1.018 61.231 62.300 -0.085 0.000 0.910 893 V CB 2.053 33.832 31.823 -0.074 0.000 1.008 893 V HN 0.631 nan 8.190 nan 0.000 0.424 894 V N 1.603 121.403 119.914 -0.190 0.000 2.427 894 V HA 0.722 4.690 4.120 -0.255 0.000 0.286 894 V C -0.366 175.663 176.094 -0.109 0.000 1.034 894 V CA -0.199 61.985 62.300 -0.193 0.000 0.893 894 V CB 1.498 33.111 31.823 -0.349 0.000 0.982 894 V HN 0.989 nan 8.190 nan 0.000 0.452 895 E N 2.999 123.161 120.200 -0.064 0.000 2.195 895 E HA 0.290 4.487 4.350 -0.255 0.000 0.271 895 E C -1.158 175.448 176.600 0.011 0.000 0.923 895 E CA -0.795 55.587 56.400 -0.030 0.000 0.790 895 E CB 1.676 31.361 29.700 -0.026 0.000 1.155 895 E HN 0.924 nan 8.360 nan 0.000 0.402 896 D N 3.898 124.310 120.400 0.019 0.000 2.325 896 D HA 0.041 4.528 4.640 -0.255 0.000 0.251 896 D C 1.164 177.493 176.300 0.048 0.000 1.196 896 D CA -0.206 53.820 54.000 0.044 0.000 0.866 896 D CB 0.795 41.617 40.800 0.037 0.000 1.101 896 D HN 0.370 nan 8.370 nan 0.000 0.476 897 I N 4.015 124.626 120.570 0.069 0.000 2.264 897 I HA -0.210 3.807 4.170 -0.255 0.000 0.248 897 I C 2.281 178.431 176.117 0.056 0.000 1.111 897 I CA 1.265 62.612 61.300 0.078 0.000 1.382 897 I CB -0.826 37.234 38.000 0.100 0.000 1.060 897 I HN 0.416 nan 8.210 nan 0.000 0.418 898 A N -0.115 122.734 122.820 0.048 0.000 1.862 898 A HA -0.031 4.136 4.320 -0.255 0.000 0.211 898 A C 2.365 179.967 177.584 0.030 0.000 1.220 898 A CA 1.618 53.677 52.037 0.037 0.000 0.616 898 A CB -1.200 17.821 19.000 0.035 0.000 0.878 898 A HN 0.349 nan 8.150 nan 0.000 0.453 899 T N -0.847 113.724 114.554 0.029 0.000 2.708 899 T HA 0.211 4.408 4.350 -0.255 0.000 0.266 899 T C 1.582 176.292 174.700 0.016 0.000 1.037 899 T CA 2.343 64.456 62.100 0.021 0.000 1.146 899 T CB -0.447 68.434 68.868 0.022 0.000 0.865 899 T HN 1.536 nan 8.240 nan 0.000 0.435 900 G N 0.302 109.111 108.800 0.016 0.000 2.176 900 G HA2 -0.218 3.590 3.960 -0.255 0.000 0.232 900 G HA3 -0.218 3.590 3.960 -0.255 0.000 0.232 900 G C 0.343 175.240 174.900 -0.004 0.000 0.986 900 G CA 0.151 45.256 45.100 0.009 0.000 0.643 900 G HN 0.721 nan 8.290 nan 0.000 0.522 901 V N 1.090 121.001 119.914 -0.005 0.000 2.811 901 V HA 0.607 4.574 4.120 -0.255 0.000 0.302 901 V C 0.242 176.314 176.094 -0.037 0.000 1.063 901 V CA 0.259 62.546 62.300 -0.021 0.000 1.088 901 V CB 1.276 33.090 31.823 -0.016 0.000 0.982 901 V HN 0.447 nan 8.190 nan 0.000 0.485 902 Q N 4.163 123.925 119.800 -0.062 0.000 2.365 902 Q HA 0.626 4.813 4.340 -0.255 0.000 0.269 902 Q C -0.698 175.213 176.000 -0.148 0.000 1.061 902 Q CA -0.633 55.114 55.803 -0.094 0.000 0.816 902 Q CB 2.224 30.912 28.738 -0.085 0.000 1.325 902 Q HN 0.904 nan 8.270 nan 0.000 0.446 903 T N -0.991 113.430 114.554 -0.222 0.000 2.893 903 T HA 0.674 4.871 4.350 -0.255 0.000 0.291 903 T C -0.660 173.758 174.700 -0.470 0.000 1.028 903 T CA -0.858 61.015 62.100 -0.379 0.000 0.995 903 T CB 0.740 69.287 68.868 -0.535 0.000 1.051 903 T HN 0.446 nan 8.240 nan 0.000 0.470 904 L N 3.198 124.136 121.223 -0.475 0.000 2.294 904 L HA 0.473 4.660 4.340 -0.255 0.000 0.283 904 L C -1.080 175.518 176.870 -0.454 0.000 1.015 904 L CA -1.069 53.549 54.840 -0.371 0.000 0.831 904 L CB 0.449 42.374 42.059 -0.224 0.000 1.217 904 L HN 0.685 nan 8.230 nan 0.000 0.420 905 Y N 0.640 120.775 120.300 -0.276 0.000 2.334 905 Y HA 0.165 4.562 4.550 -0.254 0.000 0.328 905 Y C 1.370 177.129 175.900 -0.236 0.000 1.130 905 Y CA -0.342 57.604 58.100 -0.257 0.000 1.163 905 Y CB 2.012 40.262 38.460 -0.351 0.000 1.207 905 Y HN 0.639 nan 8.280 nan 0.000 0.471 906 S N 0.499 116.189 115.700 -0.017 0.000 2.511 906 S HA 0.332 4.649 4.470 -0.255 0.000 0.214 906 S C 0.018 174.578 174.600 -0.066 0.000 0.997 906 S CA -0.156 58.012 58.200 -0.054 0.000 0.908 906 S CB 0.084 63.265 63.200 -0.033 0.000 0.803 906 S HN 0.614 nan 8.310 nan 0.000 0.504 907 K N -0.451 119.917 120.400 -0.053 0.000 2.498 907 K HA 0.293 4.460 4.320 -0.255 0.000 0.254 907 K C -0.934 175.618 176.600 -0.080 0.000 0.933 907 K CA -0.746 55.512 56.287 -0.049 0.000 0.806 907 K CB 1.174 33.693 32.500 0.031 0.000 1.301 907 K HN 0.128 nan 8.250 nan 0.000 0.432 908 W N 2.698 123.949 121.300 -0.083 0.000 2.363 908 W HA -0.189 4.317 4.660 -0.256 0.000 0.296 908 W C 2.096 178.537 176.519 -0.131 0.000 1.212 908 W CA 1.340 58.575 57.345 -0.183 0.000 1.260 908 W CB 0.070 29.282 29.460 -0.413 0.000 1.131 908 W HN 0.666 nan 8.180 nan 0.000 0.530 909 K N 0.026 120.519 120.400 0.156 0.000 2.160 909 K HA -0.226 3.941 4.320 -0.255 0.000 0.206 909 K C 0.996 177.581 176.600 -0.026 0.000 1.047 909 K CA 2.128 58.464 56.287 0.082 0.000 0.930 909 K CB -0.570 31.984 32.500 0.089 0.000 0.720 909 K HN 0.088 nan 8.250 nan 0.000 0.450 910 D N -0.170 120.206 120.400 -0.041 0.000 2.347 910 D HA -0.037 4.450 4.640 -0.255 0.000 0.213 910 D C -0.230 175.855 176.300 -0.358 0.000 0.985 910 D CA 0.364 54.313 54.000 -0.086 0.000 0.879 910 D CB -0.029 40.864 40.800 0.154 0.000 0.919 910 D HN 0.166 nan 8.370 nan 0.000 0.526 911 F N 2.530 122.058 119.950 -0.704 0.000 2.350 911 F HA 0.237 4.610 4.527 -0.256 0.000 0.365 911 F C -0.472 175.122 175.800 -0.343 0.000 1.122 911 F CA -1.396 56.058 58.000 -0.910 0.000 1.139 911 F CB -0.280 38.029 39.000 -1.151 0.000 1.220 911 F HN -0.180 nan 8.300 nan 0.000 0.499 912 H N 7.320 126.483 119.070 0.155 0.000 2.562 912 H HA 0.551 4.954 4.556 -0.255 0.000 0.314 912 H C -0.659 174.682 175.328 0.021 0.000 1.079 912 H CA -0.062 55.981 56.048 -0.008 0.000 1.349 912 H CB 0.761 30.554 29.762 0.052 0.000 1.432 912 H HN 0.518 nan 8.280 nan 0.000 0.479 913 F N -1.840 117.998 119.950 -0.186 0.000 2.900 913 F HA 0.244 4.618 4.527 -0.255 0.000 0.321 913 F C -0.933 174.789 175.800 -0.131 0.000 1.160 913 F CA -1.447 56.438 58.000 -0.191 0.000 0.890 913 F CB 0.974 39.738 39.000 -0.393 0.000 1.334 913 F HN 0.165 nan 8.300 nan 0.000 0.459 914 E N 2.035 122.242 120.200 0.012 0.000 2.558 914 E HA -0.039 4.159 4.350 -0.255 0.000 0.235 914 E C -0.654 175.807 176.600 -0.232 0.000 1.217 914 E CA 0.497 56.852 56.400 -0.074 0.000 0.955 914 E CB 0.072 29.797 29.700 0.041 0.000 1.027 914 E HN 0.472 nan 8.360 nan 0.000 0.491 915 K N 3.473 123.628 120.400 -0.409 0.000 2.142 915 K HA 0.218 4.385 4.320 -0.255 0.000 0.250 915 K C 0.195 176.653 176.600 -0.238 0.000 1.148 915 K CA -0.170 55.861 56.287 -0.428 0.000 1.040 915 K CB 0.039 32.252 32.500 -0.479 0.000 1.569 915 K HN 0.301 nan 8.250 nan 0.000 0.361 916 I N 5.450 125.928 120.570 -0.153 0.000 2.379 916 I HA 0.083 4.101 4.170 -0.255 0.000 0.290 916 I C -1.629 174.415 176.117 -0.120 0.000 1.063 916 I CA -2.080 59.155 61.300 -0.108 0.000 1.351 916 I CB 0.317 38.284 38.000 -0.055 0.000 1.410 916 I HN 0.268 nan 8.210 nan 0.000 0.505 917 P HA -0.071 nan 4.420 nan 0.000 0.270 917 P C -0.675 176.609 177.300 -0.027 0.000 1.223 917 P CA -0.137 62.905 63.100 -0.097 0.000 0.785 917 P CB 0.602 32.254 31.700 -0.081 0.000 0.923 918 F N 1.913 121.767 119.950 -0.160 0.000 2.438 918 F HA 0.245 4.619 4.527 -0.256 0.000 0.356 918 F C 0.070 175.825 175.800 -0.076 0.000 1.099 918 F CA -0.306 57.611 58.000 -0.137 0.000 1.185 918 F CB 0.163 39.049 39.000 -0.190 0.000 1.115 918 F HN 0.167 nan 8.300 nan 0.000 0.526 919 D N 8.393 128.304 120.400 -0.814 0.000 2.440 919 D HA 0.326 4.813 4.640 -0.255 0.000 0.239 919 D C -2.475 173.248 176.300 -0.962 0.000 1.084 919 D CA -2.384 51.221 54.000 -0.659 0.000 0.843 919 D CB 1.398 41.990 40.800 -0.346 0.000 1.097 919 D HN 0.249 nan 8.370 nan 0.000 0.531 920 P HA 0.156 nan 4.420 nan 0.000 0.232 920 P C -0.264 176.818 177.300 -0.364 0.000 1.738 920 P CA 0.119 62.821 63.100 -0.663 0.000 0.948 920 P CB 0.420 31.839 31.700 -0.468 0.000 1.943 921 A N 0.996 123.620 122.820 -0.328 0.000 2.377 921 A HA 0.100 4.267 4.320 -0.255 0.000 0.174 921 A C 0.544 178.036 177.584 -0.153 0.000 1.663 921 A CA -0.199 51.729 52.037 -0.181 0.000 1.219 921 A CB 0.222 19.137 19.000 -0.142 0.000 1.499 921 A HN 0.343 nan 8.150 nan 0.000 0.481 922 E N 0.923 121.003 120.200 -0.200 0.000 2.055 922 E HA 0.605 4.802 4.350 -0.255 0.000 0.274 922 E C -0.490 176.056 176.600 -0.090 0.000 0.949 922 E CA -0.839 55.485 56.400 -0.127 0.000 0.775 922 E CB 0.537 30.161 29.700 -0.126 0.000 1.097 922 E HN 0.143 nan 8.360 nan 0.000 0.404 923 M N 0.000 119.577 119.600 -0.039 0.000 2.572 923 M HA 0.000 4.327 4.480 -0.255 0.000 0.227 923 M CA 0.000 55.307 55.300 0.011 0.000 0.988 923 M CB 0.000 32.626 32.600 0.043 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411