REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qfb_1_G 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 0.000 176.634 176.600 0.056 0.000 0.988 803 K CA 0.000 56.316 56.287 0.048 0.000 0.838 803 K CB 0.000 32.541 32.500 0.069 0.000 1.064 804 E N 2.014 122.260 120.200 0.077 0.000 2.227 804 E HA 0.213 4.563 4.350 -0.001 0.000 0.268 804 E C -0.986 175.679 176.600 0.108 0.000 0.990 804 E CA -0.534 55.912 56.400 0.077 0.000 0.856 804 E CB 1.320 31.061 29.700 0.069 0.000 1.159 804 E HN 0.223 nan 8.360 nan 0.000 0.401 805 N N 1.660 120.419 118.700 0.098 0.000 2.440 805 N HA -0.030 4.710 4.740 -0.001 0.000 0.265 805 N C -0.984 174.627 175.510 0.169 0.000 1.239 805 N CA 0.592 53.720 53.050 0.129 0.000 0.909 805 N CB 0.294 38.829 38.487 0.079 0.000 1.066 805 N HN 0.176 nan 8.380 nan 0.000 0.474 806 K N 1.869 122.392 120.400 0.205 0.000 2.295 806 K HA 0.443 4.762 4.320 -0.001 0.000 0.239 806 K C -0.610 176.107 176.600 0.195 0.000 0.991 806 K CA -1.024 55.380 56.287 0.195 0.000 0.845 806 K CB 1.556 34.172 32.500 0.193 0.000 1.197 806 K HN 0.530 nan 8.250 nan 0.000 0.441 807 K N 0.988 121.441 120.400 0.087 0.000 2.259 807 K HA 0.435 4.754 4.320 -0.001 0.000 0.252 807 K C -0.923 175.577 176.600 -0.167 0.000 0.936 807 K CA -0.769 55.446 56.287 -0.120 0.000 0.810 807 K CB 1.140 33.429 32.500 -0.351 0.000 1.143 807 K HN 0.370 nan 8.250 nan 0.000 0.427 808 L N 4.347 125.419 121.223 -0.252 0.000 2.255 808 L HA 0.338 4.678 4.340 -0.001 0.000 0.289 808 L C -0.413 176.369 176.870 -0.147 0.000 1.046 808 L CA -0.806 53.876 54.840 -0.263 0.000 0.816 808 L CB 0.447 42.200 42.059 -0.510 0.000 1.197 808 L HN 0.482 nan 8.230 nan 0.000 0.427 809 L N 2.575 123.772 121.223 -0.044 0.000 2.379 809 L HA 0.325 4.665 4.340 -0.001 0.000 0.269 809 L C 0.349 177.296 176.870 0.129 0.000 1.084 809 L CA -0.577 54.286 54.840 0.039 0.000 0.802 809 L CB 2.012 44.075 42.059 0.007 0.000 1.175 809 L HN 0.652 nan 8.230 nan 0.000 0.448 810 C N 2.696 122.104 119.300 0.180 0.000 2.663 810 C HA 0.074 4.533 4.460 -0.001 0.000 0.398 810 C C 2.013 177.047 174.990 0.073 0.000 1.356 810 C CA -0.482 58.645 59.018 0.182 0.000 1.629 810 C CB -0.381 27.638 27.740 0.465 0.000 2.402 810 C HN 0.940 nan 8.230 nan 0.000 0.598 811 R N 3.849 124.331 120.500 -0.030 0.000 2.159 811 R HA -0.220 4.120 4.340 -0.001 0.000 0.249 811 R C 2.215 178.470 176.300 -0.076 0.000 1.136 811 R CA 2.753 58.819 56.100 -0.057 0.000 0.951 811 R CB -0.275 29.988 30.300 -0.060 0.000 0.876 811 R HN 0.897 nan 8.270 nan 0.000 0.440 812 K N -0.586 119.744 120.400 -0.116 0.000 1.967 812 K HA -0.128 4.192 4.320 -0.001 0.000 0.212 812 K C 2.094 178.667 176.600 -0.045 0.000 1.044 812 K CA 1.711 57.894 56.287 -0.173 0.000 0.942 812 K CB -0.293 32.005 32.500 -0.336 0.000 0.726 812 K HN 0.539 nan 8.250 nan 0.000 0.440 813 C N 0.812 120.134 119.300 0.037 0.000 2.562 813 C HA 0.312 4.771 4.460 -0.001 0.000 0.266 813 C C 0.351 175.377 174.990 0.060 0.000 1.382 813 C CA -0.386 58.663 59.018 0.052 0.000 1.742 813 C CB -0.437 27.353 27.740 0.083 0.000 1.812 813 C HN 0.500 nan 8.230 nan 0.000 0.559 814 K N -0.124 120.316 120.400 0.066 0.000 3.209 814 K HA -0.190 4.129 4.320 -0.001 0.000 0.289 814 K C 0.376 177.024 176.600 0.079 0.000 1.191 814 K CA 1.159 57.478 56.287 0.053 0.000 0.851 814 K CB -2.332 30.180 32.500 0.020 0.000 1.242 814 K HN 0.946 nan 8.250 nan 0.000 0.480 815 A N 0.935 123.836 122.820 0.135 0.000 2.340 815 A HA 0.433 4.752 4.320 -0.001 0.000 0.268 815 A C 0.593 178.279 177.584 0.171 0.000 1.100 815 A CA -0.526 51.602 52.037 0.151 0.000 0.803 815 A CB 0.496 19.608 19.000 0.186 0.000 1.043 815 A HN 0.333 nan 8.150 nan 0.000 0.488 816 L N 2.710 124.003 121.223 0.117 0.000 2.638 816 L HA 0.195 4.535 4.340 -0.001 0.000 0.273 816 L C 1.218 178.188 176.870 0.166 0.000 1.147 816 L CA 0.038 54.915 54.840 0.061 0.000 0.941 816 L CB 0.622 42.679 42.059 -0.003 0.000 1.251 816 L HN 0.924 nan 8.230 nan 0.000 0.479 817 A N 5.410 128.325 122.820 0.159 0.000 1.835 817 A HA 0.079 4.399 4.320 -0.001 0.000 0.213 817 A C 0.749 178.543 177.584 0.350 0.000 1.210 817 A CA 0.976 53.211 52.037 0.329 0.000 0.605 817 A CB -0.212 18.769 19.000 -0.032 0.000 0.860 817 A HN 0.880 nan 8.150 nan 0.000 0.447 818 C N -5.645 113.652 119.300 -0.005 0.000 3.249 818 C HA 0.709 5.169 4.460 -0.001 0.000 0.350 818 C C -1.284 173.548 174.990 -0.262 0.000 1.431 818 C CA -1.687 57.298 59.018 -0.054 0.000 1.209 818 C CB -0.175 27.470 27.740 -0.158 0.000 1.546 818 C HN 0.442 nan 8.230 nan 0.000 0.450 819 Y N 0.892 121.182 120.300 -0.017 0.000 2.361 819 Y HA 0.456 5.006 4.550 -0.001 0.000 0.332 819 Y C 2.090 177.976 175.900 -0.022 0.000 1.101 819 Y CA 0.559 58.654 58.100 -0.009 0.000 1.137 819 Y CB 1.828 40.306 38.460 0.029 0.000 1.207 819 Y HN 0.920 nan 8.280 nan 0.000 0.463 820 T N -1.891 112.756 114.554 0.156 0.000 3.026 820 T HA -0.186 4.163 4.350 -0.001 0.000 0.271 820 T C 1.462 176.294 174.700 0.220 0.000 1.149 820 T CA 1.085 63.264 62.100 0.133 0.000 1.088 820 T CB -0.298 68.650 68.868 0.133 0.000 0.857 820 T HN 0.688 nan 8.240 nan 0.000 0.551 821 A N 1.050 123.985 122.820 0.192 0.000 2.251 821 A HA 0.173 4.493 4.320 -0.001 0.000 0.209 821 A C 1.683 179.328 177.584 0.101 0.000 1.187 821 A CA 0.352 52.468 52.037 0.132 0.000 0.823 821 A CB 0.065 19.115 19.000 0.083 0.000 0.846 821 A HN 0.514 nan 8.150 nan 0.000 0.486 822 D N -0.565 119.894 120.400 0.098 0.000 2.441 822 D HA 0.158 4.798 4.640 -0.001 0.000 0.210 822 D C 0.129 176.433 176.300 0.007 0.000 1.102 822 D CA 0.193 54.223 54.000 0.050 0.000 0.840 822 D CB 0.576 41.400 40.800 0.038 0.000 0.990 822 D HN 0.158 nan 8.370 nan 0.000 0.505 823 V N 2.000 121.944 119.914 0.051 0.000 2.686 823 V HA 0.263 4.383 4.120 -0.001 0.000 0.295 823 V C 0.523 176.634 176.094 0.028 0.000 1.055 823 V CA -0.086 62.249 62.300 0.059 0.000 1.050 823 V CB 1.194 33.178 31.823 0.269 0.000 0.984 823 V HN -0.007 nan 8.190 nan 0.000 0.482 824 R N 2.144 122.605 120.500 -0.065 0.000 2.651 824 R HA 0.556 4.895 4.340 -0.001 0.000 0.278 824 R C -1.604 174.508 176.300 -0.314 0.000 1.010 824 R CA -0.711 55.326 56.100 -0.105 0.000 0.896 824 R CB 2.152 32.489 30.300 0.062 0.000 1.211 824 R HN 0.482 nan 8.270 nan 0.000 0.456 825 V N 3.792 123.474 119.914 -0.388 0.000 2.328 825 V HA 0.475 4.595 4.120 -0.001 0.000 0.278 825 V C 0.866 176.733 176.094 -0.379 0.000 1.021 825 V CA -0.736 61.192 62.300 -0.619 0.000 0.838 825 V CB 1.205 32.571 31.823 -0.762 0.000 0.999 825 V HN 0.550 nan 8.190 nan 0.000 0.447 826 I N 3.541 123.858 120.570 -0.422 0.000 2.441 826 I HA 0.199 4.369 4.170 -0.001 0.000 0.287 826 I C 1.011 177.043 176.117 -0.142 0.000 1.049 826 I CA -0.060 61.043 61.300 -0.329 0.000 1.381 826 I CB 0.550 38.156 38.000 -0.657 0.000 1.409 826 I HN 0.799 nan 8.210 nan 0.000 0.523 827 E N 5.269 125.438 120.200 -0.052 0.000 2.238 827 E HA -0.295 4.054 4.350 -0.001 0.000 0.219 827 E C 0.436 176.982 176.600 -0.091 0.000 1.275 827 E CA 0.865 57.260 56.400 -0.008 0.000 0.714 827 E CB -0.898 28.856 29.700 0.090 0.000 1.154 827 E HN 0.759 nan 8.360 nan 0.000 0.363 828 E N -3.796 116.297 120.200 -0.178 0.000 4.250 828 E HA -0.378 3.971 4.350 -0.001 0.000 0.325 828 E C 1.142 177.557 176.600 -0.309 0.000 0.640 828 E CA 1.731 57.996 56.400 -0.225 0.000 1.343 828 E CB -1.730 27.892 29.700 -0.130 0.000 1.759 828 E HN 0.731 nan 8.360 nan 0.000 0.401 829 C N -1.709 117.363 119.300 -0.380 0.000 3.730 829 C HA 0.313 4.773 4.460 -0.001 0.000 0.397 829 C C 0.629 175.340 174.990 -0.465 0.000 1.468 829 C CA -0.306 58.486 59.018 -0.377 0.000 1.931 829 C CB -0.475 27.056 27.740 -0.349 0.000 2.773 829 C HN 0.242 nan 8.230 nan 0.000 0.692 830 H N 0.866 119.783 119.070 -0.254 0.000 2.741 830 H HA 0.481 5.037 4.556 -0.001 0.000 0.282 830 H C -1.125 173.925 175.328 -0.463 0.000 1.122 830 H CA -0.015 55.922 56.048 -0.185 0.000 1.293 830 H CB 0.010 29.775 29.762 0.005 0.000 1.415 830 H HN 0.378 nan 8.280 nan 0.000 0.472 831 Y N 1.812 121.845 120.300 -0.445 0.000 2.393 831 Y HA 0.262 4.811 4.550 -0.001 0.000 0.338 831 Y C 1.034 176.721 175.900 -0.355 0.000 1.029 831 Y CA -0.262 57.498 58.100 -0.567 0.000 1.239 831 Y CB 1.153 38.891 38.460 -1.203 0.000 1.170 831 Y HN 0.517 nan 8.280 nan 0.000 0.515 832 T N 2.580 116.973 114.554 -0.268 0.000 2.930 832 T HA 0.782 5.132 4.350 -0.001 0.000 0.290 832 T C -1.164 173.418 174.700 -0.197 0.000 1.052 832 T CA -0.615 61.337 62.100 -0.247 0.000 1.017 832 T CB 0.947 69.584 68.868 -0.384 0.000 1.137 832 T HN 0.313 nan 8.240 nan 0.000 0.511 833 V N 3.524 123.326 119.914 -0.187 0.000 2.628 833 V HA 0.568 4.688 4.120 -0.001 0.000 0.306 833 V C -0.296 175.794 176.094 -0.006 0.000 1.045 833 V CA -0.846 61.318 62.300 -0.227 0.000 0.905 833 V CB 1.705 33.067 31.823 -0.768 0.000 0.997 833 V HN 0.750 nan 8.190 nan 0.000 0.436 834 L N 3.139 124.386 121.223 0.040 0.000 2.344 834 L HA 0.946 5.286 4.340 -0.001 0.000 0.272 834 L C 0.540 177.509 176.870 0.165 0.000 1.035 834 L CA -0.174 54.745 54.840 0.131 0.000 0.807 834 L CB 1.773 43.902 42.059 0.117 0.000 1.237 834 L HN 0.954 nan 8.230 nan 0.000 0.442 835 G N 1.756 110.674 108.800 0.197 0.000 2.640 835 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.686 835 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.686 835 G C -0.537 174.508 174.900 0.241 0.000 1.229 835 G CA -0.667 44.552 45.100 0.200 0.000 0.796 835 G HN 0.707 nan 8.290 nan 0.000 0.654 836 D N 0.457 120.969 120.400 0.186 0.000 2.317 836 D HA 0.278 4.918 4.640 -0.001 0.000 0.211 836 D C 2.574 178.970 176.300 0.160 0.000 0.966 836 D CA 1.709 55.806 54.000 0.161 0.000 0.876 836 D CB 0.140 41.005 40.800 0.109 0.000 0.927 836 D HN 0.819 nan 8.370 nan 0.000 0.519 837 A N 0.472 123.406 122.820 0.191 0.000 1.865 837 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 837 A C 1.966 179.700 177.584 0.250 0.000 1.191 837 A CA 1.007 53.161 52.037 0.195 0.000 0.623 837 A CB -1.093 18.037 19.000 0.217 0.000 0.826 837 A HN 0.302 nan 8.150 nan 0.000 0.444 838 F N 1.093 121.161 119.950 0.196 0.000 2.202 838 F HA -0.169 4.357 4.527 -0.001 0.000 0.301 838 F C 2.071 178.056 175.800 0.308 0.000 1.082 838 F CA 1.946 60.121 58.000 0.291 0.000 1.313 838 F CB -0.192 38.997 39.000 0.315 0.000 1.024 838 F HN 0.195 nan 8.300 nan 0.000 0.495 839 K N -0.004 120.512 120.400 0.195 0.000 2.152 839 K HA -0.186 4.133 4.320 -0.001 0.000 0.206 839 K C 1.240 177.608 176.600 -0.387 0.000 1.048 839 K CA 1.686 57.896 56.287 -0.129 0.000 0.933 839 K CB -0.329 32.170 32.500 -0.001 0.000 0.721 839 K HN 0.416 nan 8.250 nan 0.000 0.447 840 E N -0.355 119.741 120.200 -0.173 0.000 2.368 840 E HA 0.020 4.370 4.350 -0.001 0.000 0.188 840 E C 0.492 176.995 176.600 -0.162 0.000 1.061 840 E CA -0.252 56.048 56.400 -0.167 0.000 0.933 840 E CB 0.196 29.862 29.700 -0.057 0.000 1.091 840 E HN 0.264 nan 8.360 nan 0.000 0.458 841 C N -0.148 119.010 119.300 -0.238 0.000 3.545 841 C HA 0.222 4.681 4.460 -0.001 0.000 0.368 841 C C 0.186 174.983 174.990 -0.321 0.000 1.400 841 C CA -0.548 58.380 59.018 -0.150 0.000 1.848 841 C CB -0.369 27.399 27.740 0.048 0.000 2.576 841 C HN 0.404 nan 8.230 nan 0.000 0.683 842 F N 0.768 120.444 119.950 -0.457 0.000 2.540 842 F HA 0.788 5.315 4.527 -0.001 0.000 0.317 842 F C -0.566 175.067 175.800 -0.277 0.000 1.104 842 F CA -1.272 56.418 58.000 -0.517 0.000 0.913 842 F CB 0.641 39.357 39.000 -0.474 0.000 1.170 842 F HN -0.087 nan 8.300 nan 0.000 0.450 843 V N 0.823 120.680 119.914 -0.095 0.000 2.612 843 V HA 0.880 5.000 4.120 -0.001 0.000 0.301 843 V C -0.277 175.933 176.094 0.192 0.000 1.046 843 V CA -0.409 61.857 62.300 -0.057 0.000 0.946 843 V CB 0.966 32.753 31.823 -0.060 0.000 1.003 843 V HN 1.088 nan 8.190 nan 0.000 0.459 844 S N 3.593 119.376 115.700 0.138 0.000 2.536 844 S HA 0.804 5.273 4.470 -0.001 0.000 0.298 844 S C -0.586 174.110 174.600 0.160 0.000 1.083 844 S CA -1.044 57.295 58.200 0.231 0.000 0.995 844 S CB 1.870 65.172 63.200 0.170 0.000 1.058 844 S HN 0.869 nan 8.310 nan 0.000 0.488 845 R N 1.532 122.169 120.500 0.229 0.000 2.502 845 R HA 0.423 4.762 4.340 -0.001 0.000 0.298 845 R C -3.070 173.213 176.300 -0.028 0.000 1.018 845 R CA -2.080 54.053 56.100 0.054 0.000 0.899 845 R CB 2.076 32.360 30.300 -0.027 0.000 1.181 845 R HN 0.522 nan 8.270 nan 0.000 0.444 846 P HA -0.090 nan 4.420 nan 0.000 0.260 846 P C -0.778 176.423 177.300 -0.164 0.000 1.172 846 P CA 0.646 63.727 63.100 -0.032 0.000 0.760 846 P CB 0.722 32.414 31.700 -0.013 0.000 0.773 847 H N 2.864 122.011 119.070 0.127 0.000 2.797 847 H HA 0.387 4.942 4.556 -0.001 0.000 0.362 847 H C -1.638 173.754 175.328 0.106 0.000 1.183 847 H CA -1.507 54.613 56.048 0.121 0.000 1.197 847 H CB 1.125 30.973 29.762 0.145 0.000 1.835 847 H HN 0.345 nan 8.280 nan 0.000 0.567 848 P HA -0.178 nan 4.420 nan 0.000 0.271 848 P C 0.483 177.869 177.300 0.144 0.000 1.179 848 P CA 0.431 63.634 63.100 0.171 0.000 0.766 848 P CB 1.343 33.137 31.700 0.157 0.000 0.789 849 K N 0.816 121.276 120.400 0.100 0.000 2.382 849 K HA -0.255 4.065 4.320 -0.001 0.000 0.225 849 K C -0.607 176.043 176.600 0.083 0.000 0.701 849 K CA 2.574 58.903 56.287 0.070 0.000 1.137 849 K CB -2.504 30.025 32.500 0.048 0.000 0.818 849 K HN 0.571 nan 8.250 nan 0.000 0.706 850 P HA 0.102 nan 4.420 nan 0.000 0.215 850 P C -0.329 176.955 177.300 -0.027 0.000 1.134 850 P CA 0.744 63.923 63.100 0.132 0.000 0.894 850 P CB 0.735 32.614 31.700 0.298 0.000 0.805 851 K N -1.912 118.346 120.400 -0.236 0.000 3.191 851 K HA 0.091 4.411 4.320 -0.001 0.000 0.325 851 K C -1.526 174.638 176.600 -0.728 0.000 1.105 851 K CA -0.492 55.438 56.287 -0.595 0.000 0.843 851 K CB 0.091 32.003 32.500 -0.979 0.000 1.452 851 K HN -0.329 nan 8.250 nan 0.000 0.393 852 Q N 3.006 122.470 119.800 -0.560 0.000 2.771 852 Q HA 0.223 4.562 4.340 -0.001 0.000 0.239 852 Q C -1.280 174.497 176.000 -0.372 0.000 1.231 852 Q CA -0.279 55.322 55.803 -0.336 0.000 1.056 852 Q CB -0.442 28.197 28.738 -0.166 0.000 1.284 852 Q HN 0.380 nan 8.270 nan 0.000 0.558 853 F N 1.984 121.868 119.950 -0.110 0.000 2.604 853 F HA -0.066 4.461 4.527 -0.001 0.000 0.337 853 F C 1.937 177.541 175.800 -0.326 0.000 1.294 853 F CA 0.507 58.375 58.000 -0.219 0.000 1.066 853 F CB -0.791 38.029 39.000 -0.300 0.000 1.391 853 F HN 0.514 nan 8.300 nan 0.000 0.652 854 S N 0.769 116.420 115.700 -0.082 0.000 2.430 854 S HA -0.468 4.001 4.470 -0.001 0.000 0.536 854 S C 2.141 176.672 174.600 -0.115 0.000 0.920 854 S CA 1.983 60.135 58.200 -0.080 0.000 3.374 854 S CB -1.508 61.663 63.200 -0.049 0.000 2.344 854 S HN 0.519 nan 8.310 nan 0.000 0.568 855 S N 2.779 118.348 115.700 -0.219 0.000 2.393 855 S HA -0.001 4.469 4.470 -0.001 0.000 0.234 855 S C 0.961 175.601 174.600 0.066 0.000 1.064 855 S CA 1.962 60.067 58.200 -0.158 0.000 1.088 855 S CB -0.860 62.057 63.200 -0.472 0.000 0.939 855 S HN 0.919 nan 8.310 nan 0.000 0.448 856 F N -1.177 118.814 119.950 0.069 0.000 2.923 856 F HA 0.732 5.259 4.527 -0.001 0.000 0.323 856 F C -0.754 175.106 175.800 0.101 0.000 1.189 856 F CA -1.447 56.620 58.000 0.112 0.000 0.930 856 F CB 1.318 40.365 39.000 0.078 0.000 1.414 856 F HN -0.170 nan 8.300 nan 0.000 0.496 857 E N 1.543 121.974 120.200 0.384 0.000 2.185 857 E HA 0.313 4.663 4.350 -0.001 0.000 0.261 857 E C -1.182 175.598 176.600 0.299 0.000 0.879 857 E CA -0.719 55.831 56.400 0.249 0.000 0.756 857 E CB 1.339 31.118 29.700 0.132 0.000 1.152 857 E HN 0.581 nan 8.360 nan 0.000 0.416 858 K N 2.502 123.124 120.400 0.370 0.000 2.234 858 K HA 0.118 4.437 4.320 -0.001 0.000 0.251 858 K C 0.783 177.517 176.600 0.223 0.000 1.011 858 K CA 0.199 56.680 56.287 0.322 0.000 0.889 858 K CB 0.798 33.546 32.500 0.413 0.000 1.011 858 K HN 0.490 nan 8.250 nan 0.000 0.505 859 R N -0.979 119.648 120.500 0.213 0.000 2.709 859 R HA 0.202 4.541 4.340 -0.001 0.000 0.200 859 R C -1.427 174.999 176.300 0.211 0.000 0.974 859 R CA 0.410 56.626 56.100 0.193 0.000 1.416 859 R CB 1.254 31.664 30.300 0.185 0.000 1.709 859 R HN 0.633 nan 8.270 nan 0.000 0.546 860 A N 0.916 123.884 122.820 0.247 0.000 2.583 860 A HA 0.391 4.711 4.320 -0.001 0.000 0.298 860 A C -1.623 176.130 177.584 0.281 0.000 1.055 860 A CA -0.854 51.346 52.037 0.271 0.000 0.714 860 A CB 1.152 20.283 19.000 0.219 0.000 1.277 860 A HN 0.086 nan 8.150 nan 0.000 0.406 861 K N 0.935 121.555 120.400 0.367 0.000 2.138 861 K HA 0.663 4.983 4.320 -0.001 0.000 0.251 861 K C 0.036 176.670 176.600 0.055 0.000 1.015 861 K CA -0.116 56.253 56.287 0.136 0.000 0.917 861 K CB 0.924 33.435 32.500 0.020 0.000 1.021 861 K HN 0.716 nan 8.250 nan 0.000 0.485 862 I N -2.146 118.251 120.570 -0.289 0.000 2.957 862 I HA 0.660 4.829 4.170 -0.001 0.000 0.310 862 I C -1.041 174.653 176.117 -0.706 0.000 1.063 862 I CA -1.016 60.173 61.300 -0.184 0.000 1.033 862 I CB 1.331 39.272 38.000 -0.099 0.000 1.230 862 I HN 0.345 nan 8.210 nan 0.000 0.447 863 F N 1.137 121.018 119.950 -0.114 0.000 2.685 863 F HA 0.421 4.948 4.527 -0.001 0.000 0.315 863 F C -0.153 175.202 175.800 -0.742 0.000 1.126 863 F CA -1.045 56.740 58.000 -0.358 0.000 0.950 863 F CB 0.958 39.855 39.000 -0.171 0.000 1.360 863 F HN 0.634 nan 8.300 nan 0.000 0.469 864 C N 2.036 120.879 119.300 -0.761 0.000 2.523 864 C HA 0.390 4.850 4.460 -0.001 0.000 0.406 864 C C 1.706 176.472 174.990 -0.373 0.000 1.449 864 C CA 0.454 58.983 59.018 -0.815 0.000 1.588 864 C CB -0.916 26.694 27.740 -0.217 0.000 2.514 864 C HN 0.903 nan 8.230 nan 0.000 0.606 865 A N 6.269 128.868 122.820 -0.367 0.000 1.969 865 A HA -0.007 4.312 4.320 -0.001 0.000 0.218 865 A C 1.394 178.906 177.584 -0.119 0.000 1.169 865 A CA 0.806 52.718 52.037 -0.208 0.000 0.635 865 A CB -0.241 18.634 19.000 -0.210 0.000 0.810 865 A HN 0.914 nan 8.150 nan 0.000 0.445 866 R N 1.226 121.679 120.500 -0.078 0.000 2.484 866 R HA 0.145 4.485 4.340 -0.001 0.000 0.293 866 R C 0.319 176.595 176.300 -0.039 0.000 1.023 866 R CA 0.101 56.181 56.100 -0.034 0.000 1.037 866 R CB 0.246 30.551 30.300 0.009 0.000 0.951 866 R HN 0.785 nan 8.270 nan 0.000 0.418 867 Q N 2.465 122.241 119.800 -0.040 0.000 2.471 867 Q HA 0.047 4.387 4.340 -0.001 0.000 0.223 867 Q C -0.180 175.803 176.000 -0.028 0.000 1.045 867 Q CA -0.575 55.203 55.803 -0.042 0.000 0.956 867 Q CB 0.545 29.257 28.738 -0.044 0.000 1.249 867 Q HN 0.542 nan 8.270 nan 0.000 0.549 868 N N -1.781 116.901 118.700 -0.030 0.000 2.925 868 N HA -0.196 4.543 4.740 -0.001 0.000 0.244 868 N C -0.432 175.070 175.510 -0.014 0.000 1.000 868 N CA 1.132 54.168 53.050 -0.022 0.000 0.895 868 N CB -1.902 36.575 38.487 -0.017 0.000 1.119 868 N HN 0.731 nan 8.380 nan 0.000 0.569 869 C N -0.982 118.312 119.300 -0.010 0.000 3.162 869 C HA 0.374 4.834 4.460 -0.001 0.000 0.220 869 C C 0.501 175.512 174.990 0.035 0.000 2.475 869 C CA 1.408 60.435 59.018 0.015 0.000 1.361 869 C CB -0.051 27.711 27.740 0.036 0.000 1.251 869 C HN 0.584 nan 8.230 nan 0.000 0.734 870 S N 1.799 117.513 115.700 0.024 0.000 3.631 870 S HA -0.207 4.262 4.470 -0.001 0.000 0.366 870 S C -0.438 174.309 174.600 0.244 0.000 0.993 870 S CA 1.016 59.239 58.200 0.039 0.000 1.167 870 S CB -1.976 61.160 63.200 -0.108 0.000 0.909 870 S HN 0.883 nan 8.310 nan 0.000 0.478 871 H N 2.148 121.291 119.070 0.121 0.000 2.582 871 H HA 0.372 4.927 4.556 -0.001 0.000 0.345 871 H C 0.066 175.520 175.328 0.211 0.000 1.104 871 H CA -0.421 55.735 56.048 0.180 0.000 1.390 871 H CB 0.632 30.490 29.762 0.159 0.000 1.461 871 H HN 0.256 nan 8.280 nan 0.000 0.551 872 D N 4.150 124.445 120.400 -0.175 0.000 2.342 872 D HA -0.095 4.545 4.640 -0.001 0.000 0.260 872 D C 0.076 176.164 176.300 -0.353 0.000 1.278 872 D CA 0.012 53.773 54.000 -0.398 0.000 0.910 872 D CB 0.079 40.712 40.800 -0.278 0.000 1.079 872 D HN 0.573 nan 8.370 nan 0.000 0.496 873 W N 3.501 124.485 121.300 -0.527 0.000 2.539 873 W HA 0.208 4.867 4.660 -0.001 0.000 0.281 873 W C 1.542 177.947 176.519 -0.190 0.000 1.220 873 W CA 0.591 57.720 57.345 -0.360 0.000 1.332 873 W CB -0.170 29.245 29.460 -0.075 0.000 1.095 873 W HN 0.606 nan 8.180 nan 0.000 0.571 874 G N -0.518 108.267 108.800 -0.025 0.000 2.601 874 G HA2 0.300 4.259 3.960 -0.001 0.000 0.080 874 G HA3 0.300 4.259 3.960 -0.001 0.000 0.080 874 G C -1.154 173.697 174.900 -0.081 0.000 1.046 874 G CA -0.147 44.939 45.100 -0.023 0.000 1.143 874 G HN 0.108 nan 8.290 nan 0.000 0.507 875 I N -2.784 117.778 120.570 -0.014 0.000 3.279 875 I HA 0.855 5.024 4.170 -0.001 0.000 0.315 875 I C -1.326 174.832 176.117 0.070 0.000 1.187 875 I CA -1.218 60.100 61.300 0.029 0.000 0.953 875 I CB 2.459 40.492 38.000 0.055 0.000 1.279 875 I HN 0.556 nan 8.210 nan 0.000 0.465 876 H N 2.110 121.191 119.070 0.017 0.000 2.727 876 H HA 0.745 5.301 4.556 -0.001 0.000 0.330 876 H C -1.209 174.154 175.328 0.058 0.000 0.986 876 H CA -0.446 55.619 56.048 0.028 0.000 1.251 876 H CB 1.569 31.397 29.762 0.109 0.000 1.493 876 H HN 0.680 nan 8.280 nan 0.000 0.515 877 V N 1.778 121.521 119.914 -0.285 0.000 2.960 877 V HA 0.588 4.708 4.120 -0.001 0.000 0.315 877 V C -0.464 175.547 176.094 -0.139 0.000 1.087 877 V CA -1.166 61.062 62.300 -0.120 0.000 0.982 877 V CB 2.160 33.933 31.823 -0.084 0.000 1.039 877 V HN 0.647 nan 8.190 nan 0.000 0.437 878 K N 2.511 122.943 120.400 0.054 0.000 2.268 878 K HA 0.399 4.718 4.320 -0.001 0.000 0.276 878 K C -1.704 175.027 176.600 0.219 0.000 1.080 878 K CA -0.374 55.977 56.287 0.108 0.000 0.910 878 K CB 1.099 33.667 32.500 0.113 0.000 1.163 878 K HN 0.819 nan 8.250 nan 0.000 0.465 879 Y N 4.597 124.938 120.300 0.068 0.000 2.328 879 Y HA 0.174 4.724 4.550 -0.001 0.000 0.337 879 Y C 0.221 176.269 175.900 0.246 0.000 0.966 879 Y CA -0.355 57.815 58.100 0.117 0.000 1.136 879 Y CB 0.506 38.906 38.460 -0.100 0.000 1.170 879 Y HN 0.681 nan 8.280 nan 0.000 0.470 880 K N 0.957 121.271 120.400 -0.144 0.000 1.867 880 K HA -0.248 4.071 4.320 -0.001 0.000 0.140 880 K C 0.106 176.762 176.600 0.093 0.000 1.408 880 K CA 1.997 58.230 56.287 -0.091 0.000 0.461 880 K CB -1.504 30.878 32.500 -0.197 0.000 0.594 880 K HN 0.810 nan 8.250 nan 0.000 0.888 881 T N 0.260 114.872 114.554 0.097 0.000 3.256 881 T HA 0.564 4.913 4.350 -0.001 0.000 0.237 881 T C -0.198 174.234 174.700 -0.447 0.000 0.908 881 T CA -0.396 61.586 62.100 -0.196 0.000 0.966 881 T CB -0.893 67.768 68.868 -0.345 0.000 1.134 881 T HN 0.289 nan 8.240 nan 0.000 0.573 882 F N 0.646 120.619 119.950 0.038 0.000 2.643 882 F HA 0.567 5.094 4.527 -0.001 0.000 0.314 882 F C -0.301 175.529 175.800 0.051 0.000 1.096 882 F CA -1.383 56.667 58.000 0.083 0.000 0.953 882 F CB 1.849 40.945 39.000 0.159 0.000 1.345 882 F HN 0.207 nan 8.300 nan 0.000 0.468 883 E N 2.490 122.840 120.200 0.250 0.000 2.373 883 E HA 0.538 4.888 4.350 -0.001 0.000 0.251 883 E C -1.519 175.065 176.600 -0.026 0.000 0.923 883 E CA -0.734 55.702 56.400 0.060 0.000 0.798 883 E CB 1.940 31.750 29.700 0.183 0.000 1.303 883 E HN 0.551 nan 8.360 nan 0.000 0.412 884 I N -0.679 119.705 120.570 -0.310 0.000 3.145 884 I HA 0.681 4.850 4.170 -0.001 0.000 0.313 884 I C -3.107 172.800 176.117 -0.348 0.000 1.122 884 I CA -3.011 58.183 61.300 -0.176 0.000 0.987 884 I CB 1.528 39.443 38.000 -0.141 0.000 1.236 884 I HN 0.264 nan 8.210 nan 0.000 0.453 885 P HA 0.410 nan 4.420 nan 0.000 0.290 885 P C -1.065 176.171 177.300 -0.108 0.000 1.275 885 P CA -0.421 62.701 63.100 0.037 0.000 0.841 885 P CB 2.188 33.883 31.700 -0.007 0.000 1.042 886 V N 4.423 124.274 119.914 -0.106 0.000 2.376 886 V HA 0.318 4.437 4.120 -0.001 0.000 0.287 886 V C 0.651 176.788 176.094 0.071 0.000 1.015 886 V CA -0.769 61.471 62.300 -0.099 0.000 0.834 886 V CB 1.034 32.740 31.823 -0.196 0.000 1.001 886 V HN 0.452 nan 8.190 nan 0.000 0.428 887 I N 1.238 121.908 120.570 0.167 0.000 2.499 887 I HA 0.598 4.768 4.170 -0.001 0.000 0.296 887 I C -0.091 176.308 176.117 0.471 0.000 0.992 887 I CA -0.616 60.883 61.300 0.332 0.000 1.297 887 I CB 1.025 39.213 38.000 0.314 0.000 1.410 887 I HN 0.431 nan 8.210 nan 0.000 0.507 888 K N 4.148 124.760 120.400 0.353 0.000 2.234 888 K HA 0.252 4.572 4.320 -0.001 0.000 0.277 888 K C 0.583 177.172 176.600 -0.018 0.000 1.038 888 K CA -0.621 55.775 56.287 0.182 0.000 0.888 888 K CB 2.099 34.612 32.500 0.021 0.000 1.091 888 K HN 0.607 nan 8.250 nan 0.000 0.467 889 I N 2.954 123.170 120.570 -0.590 0.000 2.567 889 I HA -0.211 3.959 4.170 -0.001 0.000 0.257 889 I C 1.866 177.717 176.117 -0.443 0.000 1.184 889 I CA 1.577 62.295 61.300 -0.970 0.000 1.451 889 I CB -0.266 36.558 38.000 -1.961 0.000 1.089 889 I HN 0.724 nan 8.210 nan 0.000 0.441 890 E N -0.464 119.543 120.200 -0.322 0.000 2.274 890 E HA -0.118 4.231 4.350 -0.001 0.000 0.194 890 E C 1.739 178.206 176.600 -0.222 0.000 0.996 890 E CA 0.935 57.199 56.400 -0.227 0.000 0.840 890 E CB 0.056 29.657 29.700 -0.164 0.000 0.772 890 E HN 0.493 nan 8.360 nan 0.000 0.491 891 S N -0.271 115.221 115.700 -0.346 0.000 2.593 891 S HA 0.137 4.607 4.470 -0.001 0.000 0.217 891 S C -0.358 173.693 174.600 -0.914 0.000 0.966 891 S CA 0.068 57.912 58.200 -0.593 0.000 0.914 891 S CB 0.031 62.714 63.200 -0.863 0.000 0.776 891 S HN 0.119 nan 8.310 nan 0.000 0.523 892 F N -0.114 119.662 119.950 -0.290 0.000 2.631 892 F HA 0.642 5.168 4.527 -0.001 0.000 0.328 892 F C -0.227 175.409 175.800 -0.272 0.000 1.067 892 F CA -1.242 56.567 58.000 -0.317 0.000 0.969 892 F CB 1.120 39.857 39.000 -0.439 0.000 1.332 892 F HN -0.335 nan 8.300 nan 0.000 0.490 893 V N 1.926 121.819 119.914 -0.035 0.000 2.531 893 V HA 0.449 4.569 4.120 -0.001 0.000 0.301 893 V C -1.041 174.972 176.094 -0.134 0.000 1.034 893 V CA -0.946 61.285 62.300 -0.115 0.000 0.865 893 V CB 1.904 33.673 31.823 -0.090 0.000 0.995 893 V HN 0.569 nan 8.190 nan 0.000 0.424 894 V N 5.184 124.977 119.914 -0.202 0.000 2.383 894 V HA 0.574 4.693 4.120 -0.001 0.000 0.275 894 V C -0.142 175.887 176.094 -0.108 0.000 1.036 894 V CA 0.044 62.228 62.300 -0.193 0.000 0.889 894 V CB 1.382 33.012 31.823 -0.321 0.000 0.985 894 V HN 1.043 nan 8.190 nan 0.000 0.459 895 E N 4.767 124.931 120.200 -0.061 0.000 2.183 895 E HA 0.293 4.642 4.350 -0.001 0.000 0.271 895 E C -1.030 175.584 176.600 0.024 0.000 0.919 895 E CA -0.788 55.599 56.400 -0.022 0.000 0.781 895 E CB 1.477 31.165 29.700 -0.021 0.000 1.140 895 E HN 0.785 nan 8.360 nan 0.000 0.402 896 D N 4.729 125.151 120.400 0.037 0.000 2.336 896 D HA 0.070 4.709 4.640 -0.001 0.000 0.249 896 D C 1.126 177.464 176.300 0.065 0.000 1.213 896 D CA -0.127 53.912 54.000 0.065 0.000 0.870 896 D CB 0.836 41.672 40.800 0.059 0.000 1.076 896 D HN 0.493 nan 8.370 nan 0.000 0.483 897 I N 3.870 124.493 120.570 0.089 0.000 2.264 897 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 897 I C 2.298 178.455 176.117 0.067 0.000 1.111 897 I CA 1.203 62.557 61.300 0.091 0.000 1.382 897 I CB -0.332 37.742 38.000 0.124 0.000 1.060 897 I HN 0.493 nan 8.210 nan 0.000 0.418 898 A N -0.707 122.150 122.820 0.062 0.000 1.819 898 A HA -0.224 4.096 4.320 -0.001 0.000 0.215 898 A C 2.484 180.091 177.584 0.039 0.000 1.226 898 A CA 2.428 54.494 52.037 0.048 0.000 0.608 898 A CB -1.399 17.630 19.000 0.048 0.000 0.877 898 A HN 0.361 nan 8.150 nan 0.000 0.452 899 T N -2.509 112.068 114.554 0.038 0.000 2.942 899 T HA 0.289 4.639 4.350 -0.001 0.000 0.265 899 T C 1.359 176.073 174.700 0.023 0.000 1.062 899 T CA 1.982 64.099 62.100 0.029 0.000 1.139 899 T CB -0.362 68.522 68.868 0.028 0.000 0.883 899 T HN 1.792 nan 8.240 nan 0.000 0.468 900 G N 0.161 108.977 108.800 0.026 0.000 2.234 900 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.235 900 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.235 900 G C 0.472 175.374 174.900 0.005 0.000 0.997 900 G CA 0.262 45.373 45.100 0.017 0.000 0.623 900 G HN 1.051 nan 8.290 nan 0.000 0.514 901 V N 1.949 121.865 119.914 0.004 0.000 2.681 901 V HA 0.312 4.432 4.120 -0.001 0.000 0.306 901 V C 0.445 176.523 176.094 -0.028 0.000 1.077 901 V CA 1.097 63.390 62.300 -0.012 0.000 1.224 901 V CB 0.749 32.568 31.823 -0.006 0.000 0.879 901 V HN 0.476 nan 8.190 nan 0.000 0.494 902 Q N 5.079 124.847 119.800 -0.053 0.000 2.325 902 Q HA 0.463 4.802 4.340 -0.001 0.000 0.262 902 Q C -0.142 175.777 176.000 -0.135 0.000 0.968 902 Q CA -0.271 55.483 55.803 -0.083 0.000 0.877 902 Q CB 1.835 30.527 28.738 -0.076 0.000 1.253 902 Q HN 0.924 nan 8.270 nan 0.000 0.448 903 T N 1.858 116.295 114.554 -0.195 0.000 2.918 903 T HA 0.675 5.024 4.350 -0.001 0.000 0.286 903 T C -0.876 173.554 174.700 -0.449 0.000 1.026 903 T CA -0.693 61.202 62.100 -0.342 0.000 1.031 903 T CB 0.682 69.290 68.868 -0.434 0.000 1.046 903 T HN 0.474 nan 8.240 nan 0.000 0.479 904 L N 4.046 124.950 121.223 -0.532 0.000 2.377 904 L HA 0.460 4.800 4.340 -0.001 0.000 0.270 904 L C -1.200 175.344 176.870 -0.543 0.000 0.991 904 L CA -1.012 53.559 54.840 -0.449 0.000 0.851 904 L CB 1.025 42.921 42.059 -0.272 0.000 1.218 904 L HN 0.690 nan 8.230 nan 0.000 0.420 905 Y N 0.610 120.702 120.300 -0.345 0.000 2.376 905 Y HA 0.225 4.775 4.550 -0.001 0.000 0.325 905 Y C 1.319 177.037 175.900 -0.303 0.000 1.199 905 Y CA -0.238 57.663 58.100 -0.331 0.000 1.206 905 Y CB 1.955 40.141 38.460 -0.455 0.000 1.229 905 Y HN 0.615 nan 8.280 nan 0.000 0.480 906 S N -0.094 115.567 115.700 -0.066 0.000 2.559 906 S HA 0.362 4.832 4.470 -0.001 0.000 0.226 906 S C -0.132 174.401 174.600 -0.112 0.000 1.030 906 S CA -0.268 57.869 58.200 -0.105 0.000 0.956 906 S CB 0.141 63.298 63.200 -0.072 0.000 0.900 906 S HN 0.613 nan 8.310 nan 0.000 0.510 907 K N -0.095 120.250 120.400 -0.091 0.000 2.513 907 K HA 0.299 4.619 4.320 -0.001 0.000 0.251 907 K C -0.897 175.657 176.600 -0.076 0.000 0.939 907 K CA -0.718 55.530 56.287 -0.064 0.000 0.793 907 K CB 1.210 33.720 32.500 0.016 0.000 1.241 907 K HN 0.141 nan 8.250 nan 0.000 0.431 908 W N 2.725 123.961 121.300 -0.107 0.000 2.338 908 W HA -0.216 4.444 4.660 -0.001 0.000 0.304 908 W C 2.043 178.514 176.519 -0.080 0.000 1.212 908 W CA 1.440 58.672 57.345 -0.188 0.000 1.264 908 W CB 0.019 29.225 29.460 -0.423 0.000 1.142 908 W HN 0.647 nan 8.180 nan 0.000 0.512 909 K N -0.141 120.388 120.400 0.216 0.000 2.366 909 K HA -0.209 4.111 4.320 -0.001 0.000 0.202 909 K C 0.590 177.244 176.600 0.090 0.000 1.045 909 K CA 2.058 58.440 56.287 0.159 0.000 0.934 909 K CB -0.381 32.197 32.500 0.129 0.000 0.746 909 K HN 0.103 nan 8.250 nan 0.000 0.470 910 D N -0.401 120.001 120.400 0.004 0.000 2.398 910 D HA 0.050 4.690 4.640 -0.001 0.000 0.210 910 D C -0.859 175.210 176.300 -0.386 0.000 1.094 910 D CA -0.046 53.898 54.000 -0.092 0.000 0.839 910 D CB 0.171 41.017 40.800 0.077 0.000 0.963 910 D HN 0.146 nan 8.370 nan 0.000 0.506 911 F N 2.030 121.561 119.950 -0.699 0.000 2.388 911 F HA 0.304 4.830 4.527 -0.001 0.000 0.358 911 F C -0.634 174.937 175.800 -0.382 0.000 1.122 911 F CA -1.341 56.045 58.000 -1.024 0.000 1.056 911 F CB 0.313 38.607 39.000 -1.176 0.000 1.155 911 F HN -0.162 nan 8.300 nan 0.000 0.461 912 H N 7.716 126.773 119.070 -0.020 0.000 2.641 912 H HA 0.502 5.058 4.556 -0.001 0.000 0.295 912 H C -0.956 174.293 175.328 -0.132 0.000 1.070 912 H CA -0.472 55.532 56.048 -0.073 0.000 1.257 912 H CB 0.656 30.428 29.762 0.017 0.000 1.393 912 H HN 0.476 nan 8.280 nan 0.000 0.464 913 F N -1.538 118.167 119.950 -0.409 0.000 2.668 913 F HA 0.414 4.941 4.527 -0.001 0.000 0.309 913 F C -0.826 174.853 175.800 -0.201 0.000 1.117 913 F CA -2.020 55.765 58.000 -0.358 0.000 0.951 913 F CB 0.961 39.570 39.000 -0.653 0.000 1.323 913 F HN 0.114 nan 8.300 nan 0.000 0.451 914 E N 1.803 121.833 120.200 -0.283 0.000 2.672 914 E HA 0.027 4.376 4.350 -0.001 0.000 0.234 914 E C -0.951 175.305 176.600 -0.573 0.000 1.162 914 E CA 0.632 56.844 56.400 -0.314 0.000 0.952 914 E CB -0.290 29.340 29.700 -0.116 0.000 0.987 914 E HN 0.449 nan 8.360 nan 0.000 0.507 915 K N 3.761 123.776 120.400 -0.642 0.000 2.231 915 K HA 0.249 4.568 4.320 -0.001 0.000 0.275 915 K C -0.154 176.246 176.600 -0.332 0.000 1.105 915 K CA -0.238 55.679 56.287 -0.616 0.000 0.931 915 K CB 0.451 32.608 32.500 -0.570 0.000 1.296 915 K HN 0.433 nan 8.250 nan 0.000 0.446 916 I N 5.180 125.604 120.570 -0.243 0.000 2.416 916 I HA 0.124 4.293 4.170 -0.001 0.000 0.288 916 I C -2.068 173.955 176.117 -0.157 0.000 1.051 916 I CA -2.263 58.941 61.300 -0.160 0.000 1.375 916 I CB 0.608 38.548 38.000 -0.099 0.000 1.407 916 I HN 0.221 nan 8.210 nan 0.000 0.516 917 P HA 0.018 nan 4.420 nan 0.000 0.271 917 P C -0.499 176.773 177.300 -0.047 0.000 1.218 917 P CA -0.300 62.735 63.100 -0.108 0.000 0.780 917 P CB 0.421 32.066 31.700 -0.092 0.000 0.901 918 F N 2.676 122.517 119.950 -0.183 0.000 2.529 918 F HA 0.204 4.731 4.527 -0.001 0.000 0.365 918 F C 0.309 176.045 175.800 -0.107 0.000 1.102 918 F CA 0.374 58.277 58.000 -0.162 0.000 1.271 918 F CB 0.142 39.017 39.000 -0.208 0.000 1.120 918 F HN 0.172 nan 8.300 nan 0.000 0.579 919 D N 8.296 128.163 120.400 -0.889 0.000 2.402 919 D HA 0.285 4.924 4.640 -0.001 0.000 0.252 919 D C -1.885 173.916 176.300 -0.831 0.000 1.294 919 D CA -2.191 51.401 54.000 -0.680 0.000 0.948 919 D CB 1.625 42.233 40.800 -0.320 0.000 1.202 919 D HN 0.220 nan 8.370 nan 0.000 0.561 920 P HA -0.162 nan 4.420 nan 0.000 0.217 920 P C 0.564 177.787 177.300 -0.128 0.000 1.148 920 P CA 0.576 63.430 63.100 -0.410 0.000 0.834 920 P CB 0.064 31.724 31.700 -0.066 0.000 0.783 921 A N 0.543 123.281 122.820 -0.137 0.000 3.046 921 A HA 0.106 4.426 4.320 -0.001 0.000 0.259 921 A C 0.362 177.896 177.584 -0.084 0.000 1.843 921 A CA 0.171 52.168 52.037 -0.067 0.000 1.451 921 A CB -1.610 17.351 19.000 -0.064 0.000 1.025 921 A HN 0.352 nan 8.150 nan 0.000 0.625 922 E N 1.680 121.842 120.200 -0.064 0.000 2.486 922 E HA 0.053 4.403 4.350 -0.001 0.000 0.217 922 E C -0.541 176.047 176.600 -0.021 0.000 1.196 922 E CA -0.444 55.929 56.400 -0.045 0.000 0.481 922 E CB -0.807 28.841 29.700 -0.086 0.000 0.928 922 E HN 0.390 nan 8.360 nan 0.000 0.433 923 M N 0.000 119.647 119.600 0.078 0.000 2.572 923 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 923 M CA 0.000 55.415 55.300 0.191 0.000 0.988 923 M CB 0.000 32.706 32.600 0.177 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411