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_I 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 0.000 176.661 176.600 0.101 0.000 0.988 803 K CA 0.000 56.357 56.287 0.116 0.000 0.838 803 K CB 0.000 32.561 32.500 0.101 0.000 1.064 804 E N 0.387 120.649 120.200 0.104 0.000 2.285 804 E HA 0.355 4.707 4.350 0.003 0.000 0.254 804 E C -1.014 175.651 176.600 0.108 0.000 1.011 804 E CA -0.902 55.550 56.400 0.087 0.000 0.873 804 E CB 1.093 30.836 29.700 0.071 0.000 1.229 804 E HN 0.215 nan 8.360 nan 0.000 0.422 805 N N 1.047 119.805 118.700 0.096 0.000 2.454 805 N HA 0.019 4.761 4.740 0.003 0.000 0.254 805 N C -1.061 174.531 175.510 0.136 0.000 1.228 805 N CA 0.695 53.816 53.050 0.117 0.000 0.900 805 N CB 0.538 39.089 38.487 0.107 0.000 1.089 805 N HN 0.283 nan 8.380 nan 0.000 0.449 806 K N 1.574 122.055 120.400 0.134 0.000 2.279 806 K HA 0.433 4.755 4.320 0.003 0.000 0.238 806 K C -0.760 175.869 176.600 0.049 0.000 1.084 806 K CA -0.903 55.447 56.287 0.105 0.000 0.885 806 K CB 1.413 33.987 32.500 0.124 0.000 1.319 806 K HN 0.408 nan 8.250 nan 0.000 0.494 807 K N 1.299 121.667 120.400 -0.053 0.000 2.316 807 K HA 0.468 4.790 4.320 0.003 0.000 0.251 807 K C -1.351 175.115 176.600 -0.224 0.000 0.934 807 K CA -0.530 55.618 56.287 -0.231 0.000 0.802 807 K CB 1.072 33.450 32.500 -0.203 0.000 1.171 807 K HN 0.373 nan 8.250 nan 0.000 0.426 808 L N 6.208 127.242 121.223 -0.315 0.000 2.319 808 L HA 0.486 4.828 4.340 0.003 0.000 0.281 808 L C -0.849 175.889 176.870 -0.220 0.000 1.005 808 L CA -0.891 53.764 54.840 -0.308 0.000 0.828 808 L CB 0.993 42.728 42.059 -0.540 0.000 1.227 808 L HN 0.465 nan 8.230 nan 0.000 0.415 809 L N 1.791 122.987 121.223 -0.045 0.000 2.333 809 L HA 0.502 4.844 4.340 0.003 0.000 0.269 809 L C 0.110 177.113 176.870 0.221 0.000 1.010 809 L CA -0.757 54.118 54.840 0.060 0.000 0.818 809 L CB 2.225 44.293 42.059 0.015 0.000 1.306 809 L HN 0.575 nan 8.230 nan 0.000 0.430 810 C N 1.594 121.041 119.300 0.246 0.000 2.638 810 C HA 0.050 4.512 4.460 0.003 0.000 0.410 810 C C 2.080 177.112 174.990 0.071 0.000 1.404 810 C CA -0.212 58.955 59.018 0.248 0.000 1.651 810 C CB -0.371 27.688 27.740 0.532 0.000 2.495 810 C HN 0.945 nan 8.230 nan 0.000 0.606 811 R N 3.245 123.716 120.500 -0.048 0.000 2.226 811 R HA -0.145 4.197 4.340 0.003 0.000 0.246 811 R C 1.898 178.092 176.300 -0.177 0.000 1.161 811 R CA 2.115 58.146 56.100 -0.115 0.000 0.997 811 R CB -0.010 30.216 30.300 -0.123 0.000 0.870 811 R HN 0.867 nan 8.270 nan 0.000 0.465 812 K N -2.122 118.136 120.400 -0.237 0.000 2.367 812 K HA 0.077 4.400 4.320 0.003 0.000 0.198 812 K C 1.685 178.235 176.600 -0.084 0.000 1.132 812 K CA 0.735 56.890 56.287 -0.220 0.000 0.941 812 K CB 0.597 32.857 32.500 -0.399 0.000 1.052 812 K HN 0.340 nan 8.250 nan 0.000 0.507 813 C N 0.784 120.079 119.300 -0.008 0.000 2.791 813 C HA 0.375 4.837 4.460 0.003 0.000 0.270 813 C C 0.617 175.637 174.990 0.049 0.000 1.257 813 C CA -0.527 58.509 59.018 0.030 0.000 1.699 813 C CB -0.746 27.034 27.740 0.066 0.000 1.904 813 C HN 0.392 nan 8.230 nan 0.000 0.603 814 K N 0.008 120.436 120.400 0.047 0.000 3.104 814 K HA -0.234 4.088 4.320 0.003 0.000 0.285 814 K C 0.454 177.096 176.600 0.070 0.000 1.136 814 K CA 0.694 57.007 56.287 0.044 0.000 0.842 814 K CB -1.732 30.775 32.500 0.011 0.000 1.217 814 K HN 0.856 nan 8.250 nan 0.000 0.467 815 A N 1.368 124.262 122.820 0.123 0.000 2.362 815 A HA 0.355 4.677 4.320 0.003 0.000 0.276 815 A C 0.286 177.961 177.584 0.152 0.000 1.153 815 A CA -0.522 51.596 52.037 0.135 0.000 0.813 815 A CB 0.439 19.536 19.000 0.163 0.000 1.081 815 A HN 0.302 nan 8.150 nan 0.000 0.507 816 L N 3.060 124.331 121.223 0.080 0.000 2.678 816 L HA 0.135 4.477 4.340 0.003 0.000 0.285 816 L C 1.047 177.957 176.870 0.068 0.000 1.233 816 L CA 1.498 56.346 54.840 0.014 0.000 0.920 816 L CB -0.030 42.018 42.059 -0.018 0.000 1.176 816 L HN 0.820 nan 8.230 nan 0.000 0.495 817 A N 4.946 127.746 122.820 -0.034 0.000 1.938 817 A HA 0.445 4.767 4.320 0.003 0.000 0.207 817 A C 0.729 178.339 177.584 0.045 0.000 1.292 817 A CA 0.804 52.816 52.037 -0.042 0.000 0.700 817 A CB -0.256 18.493 19.000 -0.419 0.000 0.947 817 A HN 1.217 nan 8.150 nan 0.000 0.476 818 C N -4.721 114.485 119.300 -0.156 0.000 3.165 818 C HA 0.683 5.145 4.460 0.003 0.000 0.345 818 C C -1.283 173.489 174.990 -0.363 0.000 1.367 818 C CA -1.685 57.277 59.018 -0.094 0.000 1.205 818 C CB -0.411 27.365 27.740 0.060 0.000 1.447 818 C HN 0.410 nan 8.230 nan 0.000 0.451 819 Y N 0.385 120.659 120.300 -0.043 0.000 2.519 819 Y HA 0.562 5.114 4.550 0.003 0.000 0.324 819 Y C 2.062 177.905 175.900 -0.096 0.000 1.214 819 Y CA 0.194 58.260 58.100 -0.056 0.000 1.260 819 Y CB 1.093 39.543 38.460 -0.018 0.000 1.311 819 Y HN 0.883 nan 8.280 nan 0.000 0.505 820 T N -3.145 111.438 114.554 0.049 0.000 3.072 820 T HA -0.009 4.343 4.350 0.003 0.000 0.266 820 T C 1.670 176.409 174.700 0.065 0.000 1.127 820 T CA 0.752 62.817 62.100 -0.059 0.000 1.107 820 T CB -0.368 68.399 68.868 -0.170 0.000 0.910 820 T HN 0.659 nan 8.240 nan 0.000 0.513 821 A N 2.059 124.940 122.820 0.102 0.000 2.066 821 A HA 0.023 4.345 4.320 0.003 0.000 0.218 821 A C 1.780 179.387 177.584 0.039 0.000 1.157 821 A CA 0.997 53.075 52.037 0.067 0.000 0.670 821 A CB -0.217 18.806 19.000 0.039 0.000 0.804 821 A HN 0.531 nan 8.150 nan 0.000 0.453 822 D N -0.426 119.997 120.400 0.038 0.000 2.368 822 D HA 0.204 4.846 4.640 0.003 0.000 0.218 822 D C -0.367 175.891 176.300 -0.070 0.000 1.112 822 D CA 0.179 54.175 54.000 -0.008 0.000 0.834 822 D CB 0.642 41.450 40.800 0.013 0.000 0.953 822 D HN 0.132 nan 8.370 nan 0.000 0.505 823 V N 2.081 121.975 119.914 -0.033 0.000 2.394 823 V HA 0.319 4.441 4.120 0.003 0.000 0.282 823 V C 0.266 176.353 176.094 -0.010 0.000 1.031 823 V CA -0.541 61.735 62.300 -0.039 0.000 0.881 823 V CB 1.795 33.643 31.823 0.042 0.000 0.982 823 V HN -0.065 nan 8.190 nan 0.000 0.451 824 R N 3.127 123.576 120.500 -0.085 0.000 2.670 824 R HA 0.628 4.970 4.340 0.003 0.000 0.289 824 R C -1.230 174.906 176.300 -0.274 0.000 0.965 824 R CA -0.770 55.272 56.100 -0.098 0.000 0.899 824 R CB 2.205 32.537 30.300 0.053 0.000 1.173 824 R HN 0.462 nan 8.270 nan 0.000 0.456 825 V N 4.129 123.830 119.914 -0.355 0.000 2.383 825 V HA 0.441 4.563 4.120 0.003 0.000 0.275 825 V C 0.780 176.633 176.094 -0.402 0.000 1.036 825 V CA -0.582 61.339 62.300 -0.632 0.000 0.889 825 V CB 1.088 32.496 31.823 -0.691 0.000 0.985 825 V HN 0.537 nan 8.190 nan 0.000 0.459 826 I N 3.229 123.513 120.570 -0.475 0.000 2.392 826 I HA 0.319 4.492 4.170 0.003 0.000 0.295 826 I C 1.176 177.171 176.117 -0.204 0.000 0.985 826 I CA -0.178 60.890 61.300 -0.386 0.000 1.221 826 I CB 1.259 38.836 38.000 -0.705 0.000 1.366 826 I HN 0.866 nan 8.210 nan 0.000 0.467 827 E N 4.803 124.948 120.200 -0.092 0.000 2.971 827 E HA -0.324 4.028 4.350 0.003 0.000 0.271 827 E C 0.481 177.051 176.600 -0.049 0.000 1.053 827 E CA 1.524 57.928 56.400 0.007 0.000 0.817 827 E CB -0.402 29.362 29.700 0.106 0.000 1.410 827 E HN 0.921 nan 8.360 nan 0.000 0.445 828 E N -3.907 116.194 120.200 -0.165 0.000 4.520 828 E HA -0.331 4.021 4.350 0.003 0.000 0.303 828 E C 1.065 177.474 176.600 -0.319 0.000 0.697 828 E CA 1.606 57.871 56.400 -0.224 0.000 1.710 828 E CB -2.085 27.544 29.700 -0.119 0.000 1.812 828 E HN 0.646 nan 8.360 nan 0.000 0.436 829 C N -0.841 118.268 119.300 -0.319 0.000 3.559 829 C HA 0.387 4.849 4.460 0.003 0.000 0.314 829 C C 0.648 175.306 174.990 -0.552 0.000 1.419 829 C CA -0.449 58.350 59.018 -0.364 0.000 1.775 829 C CB -0.732 26.834 27.740 -0.289 0.000 2.430 829 C HN 0.211 nan 8.230 nan 0.000 0.686 830 H N 0.056 118.887 119.070 -0.398 0.000 2.459 830 H HA 0.599 5.157 4.556 0.003 0.000 0.332 830 H C -1.266 173.645 175.328 -0.695 0.000 1.094 830 H CA 0.133 55.968 56.048 -0.355 0.000 1.224 830 H CB 0.547 30.188 29.762 -0.201 0.000 1.449 830 H HN 0.321 nan 8.280 nan 0.000 0.484 831 Y N 0.990 120.989 120.300 -0.502 0.000 2.377 831 Y HA 0.454 5.006 4.550 0.003 0.000 0.339 831 Y C 0.692 176.313 175.900 -0.466 0.000 1.011 831 Y CA -0.599 57.128 58.100 -0.622 0.000 1.093 831 Y CB 2.128 39.891 38.460 -1.161 0.000 1.201 831 Y HN 0.572 nan 8.280 nan 0.000 0.455 832 T N 1.873 116.211 114.554 -0.359 0.000 2.907 832 T HA 0.791 5.143 4.350 0.003 0.000 0.290 832 T C -1.620 172.846 174.700 -0.391 0.000 1.066 832 T CA -0.612 61.245 62.100 -0.406 0.000 1.012 832 T CB 1.072 69.629 68.868 -0.519 0.000 1.184 832 T HN 0.328 nan 8.240 nan 0.000 0.522 833 V N 4.164 123.775 119.914 -0.505 0.000 2.531 833 V HA 0.456 4.578 4.120 0.003 0.000 0.301 833 V C -0.099 175.826 176.094 -0.280 0.000 1.034 833 V CA -0.805 61.158 62.300 -0.562 0.000 0.865 833 V CB 1.324 32.304 31.823 -1.405 0.000 0.995 833 V HN 0.742 nan 8.190 nan 0.000 0.424 834 L N 3.041 124.186 121.223 -0.128 0.000 2.615 834 L HA 0.666 5.008 4.340 0.003 0.000 0.155 834 L C 1.414 178.324 176.870 0.066 0.000 1.194 834 L CA 1.640 56.474 54.840 -0.008 0.000 1.826 834 L CB -0.765 41.291 42.059 -0.003 0.000 2.324 834 L HN 1.008 nan 8.230 nan 0.000 0.520 835 G N -0.215 108.634 108.800 0.082 0.000 3.044 835 G HA2 -0.234 3.728 3.960 0.003 0.000 0.648 835 G HA3 -0.234 3.728 3.960 0.003 0.000 0.648 835 G C 0.248 175.255 174.900 0.180 0.000 1.620 835 G CA 0.167 45.341 45.100 0.124 0.000 1.109 835 G HN 0.611 nan 8.290 nan 0.000 0.587 836 D N 0.898 121.391 120.400 0.155 0.000 2.289 836 D HA 0.103 4.745 4.640 0.003 0.000 0.207 836 D C 2.633 179.044 176.300 0.186 0.000 0.966 836 D CA 1.190 55.285 54.000 0.158 0.000 0.868 836 D CB -0.073 40.792 40.800 0.108 0.000 0.943 836 D HN 0.688 nan 8.370 nan 0.000 0.514 837 A N 1.354 124.294 122.820 0.200 0.000 1.841 837 A HA -0.226 4.096 4.320 0.003 0.000 0.216 837 A C 2.036 179.794 177.584 0.290 0.000 1.199 837 A CA 1.106 53.272 52.037 0.214 0.000 0.621 837 A CB -1.298 17.834 19.000 0.220 0.000 0.835 837 A HN 0.205 nan 8.150 nan 0.000 0.445 838 F N 1.161 121.246 119.950 0.225 0.000 2.135 838 F HA -0.325 4.204 4.527 0.003 0.000 0.300 838 F C 2.188 178.284 175.800 0.493 0.000 1.074 838 F CA 2.432 60.631 58.000 0.332 0.000 1.262 838 F CB -0.201 38.961 39.000 0.269 0.000 1.013 838 F HN 0.243 nan 8.300 nan 0.000 0.489 839 K N -0.304 120.365 120.400 0.448 0.000 2.032 839 K HA -0.245 4.077 4.320 0.003 0.000 0.209 839 K C 1.504 178.042 176.600 -0.102 0.000 1.048 839 K CA 1.732 58.124 56.287 0.176 0.000 0.927 839 K CB -0.465 32.124 32.500 0.147 0.000 0.712 839 K HN 0.322 nan 8.250 nan 0.000 0.441 840 E N 0.104 120.315 120.200 0.018 0.000 2.424 840 E HA -0.019 4.333 4.350 0.003 0.000 0.237 840 E C -0.181 176.429 176.600 0.017 0.000 1.381 840 E CA -0.271 56.119 56.400 -0.015 0.000 1.587 840 E CB -0.085 29.632 29.700 0.029 0.000 1.398 840 E HN 0.283 nan 8.360 nan 0.000 0.439 841 C N -0.256 119.050 119.300 0.010 0.000 4.111 841 C HA 0.260 4.722 4.460 0.003 0.000 0.443 841 C C -0.197 174.817 174.990 0.040 0.000 1.586 841 C CA -0.633 58.447 59.018 0.104 0.000 2.085 841 C CB -0.246 27.607 27.740 0.188 0.000 3.126 841 C HN 0.575 nan 8.230 nan 0.000 0.684 842 F N 0.693 120.517 119.950 -0.211 0.000 2.675 842 F HA 0.876 5.405 4.527 0.003 0.000 0.324 842 F C -0.889 174.826 175.800 -0.143 0.000 1.106 842 F CA -1.364 56.444 58.000 -0.319 0.000 0.970 842 F CB 0.824 39.681 39.000 -0.239 0.000 1.385 842 F HN -0.112 nan 8.300 nan 0.000 0.489 843 V N -0.139 119.751 119.914 -0.039 0.000 2.789 843 V HA 0.865 4.987 4.120 0.003 0.000 0.311 843 V C -0.650 175.592 176.094 0.248 0.000 1.073 843 V CA -0.478 61.785 62.300 -0.060 0.000 0.921 843 V CB 0.866 32.659 31.823 -0.050 0.000 1.009 843 V HN 1.254 nan 8.190 nan 0.000 0.426 844 S N 3.705 119.503 115.700 0.163 0.000 2.501 844 S HA 0.812 5.284 4.470 0.003 0.000 0.301 844 S C -0.505 174.216 174.600 0.202 0.000 1.096 844 S CA -0.923 57.446 58.200 0.283 0.000 1.063 844 S CB 1.766 65.095 63.200 0.214 0.000 1.042 844 S HN 0.897 nan 8.310 nan 0.000 0.494 845 R N 1.677 122.349 120.500 0.287 0.000 2.502 845 R HA 0.458 4.800 4.340 0.003 0.000 0.300 845 R C -3.012 173.419 176.300 0.218 0.000 0.984 845 R CA -2.102 54.114 56.100 0.194 0.000 0.882 845 R CB 1.889 32.268 30.300 0.131 0.000 1.180 845 R HN 0.442 nan 8.270 nan 0.000 0.444 846 P HA -0.110 nan 4.420 nan 0.000 0.266 846 P C -0.692 176.752 177.300 0.240 0.000 1.186 846 P CA 0.403 63.603 63.100 0.166 0.000 0.767 846 P CB 0.407 32.167 31.700 0.102 0.000 0.820 847 H N 2.724 121.863 119.070 0.115 0.000 2.439 847 H HA 0.301 4.859 4.556 0.004 0.000 0.230 847 H C -1.987 173.396 175.328 0.092 0.000 1.420 847 H CA -2.090 54.027 56.048 0.115 0.000 1.305 847 H CB -0.525 29.324 29.762 0.145 0.000 1.667 847 H HN 0.247 nan 8.280 nan 0.000 0.515 848 P HA -0.350 nan 4.420 nan 0.000 0.252 848 P C -0.304 176.883 177.300 -0.189 0.000 0.811 848 P CA 1.475 64.515 63.100 -0.100 0.000 1.111 848 P CB 0.228 31.876 31.700 -0.086 0.000 0.781 849 K N 1.140 121.389 120.400 -0.252 0.000 2.264 849 K HA -0.058 4.264 4.320 0.003 0.000 0.262 849 K C -1.890 174.564 176.600 -0.243 0.000 1.247 849 K CA -0.292 55.869 56.287 -0.211 0.000 1.248 849 K CB -0.745 31.650 32.500 -0.175 0.000 0.825 849 K HN 0.295 nan 8.250 nan 0.000 0.468 850 P HA 0.291 nan 4.420 nan 0.000 0.287 850 P C -0.873 176.491 177.300 0.108 0.000 1.296 850 P CA -0.717 62.463 63.100 0.133 0.000 0.811 850 P CB 1.356 33.142 31.700 0.143 0.000 1.211 851 K N -0.368 120.115 120.400 0.139 0.000 2.281 851 K HA 0.353 4.675 4.320 0.003 0.000 0.242 851 K C -0.311 176.162 176.600 -0.211 0.000 0.971 851 K CA -0.585 55.670 56.287 -0.054 0.000 0.834 851 K CB 1.216 33.665 32.500 -0.086 0.000 1.181 851 K HN 0.335 nan 8.250 nan 0.000 0.435 852 Q N 1.324 120.889 119.800 -0.391 0.000 2.261 852 Q HA 0.426 4.768 4.340 0.003 0.000 0.252 852 Q C -1.247 174.318 176.000 -0.725 0.000 0.915 852 Q CA 0.034 55.614 55.803 -0.372 0.000 0.915 852 Q CB 0.611 29.216 28.738 -0.220 0.000 1.204 852 Q HN 0.246 nan 8.270 nan 0.000 0.421 853 F N 0.115 119.995 119.950 -0.117 0.000 2.653 853 F HA 0.221 4.750 4.527 0.004 0.000 0.327 853 F C 0.044 175.661 175.800 -0.304 0.000 1.195 853 F CA -1.096 56.729 58.000 -0.292 0.000 0.993 853 F CB 1.928 40.547 39.000 -0.636 0.000 1.259 853 F HN 0.619 nan 8.300 nan 0.000 0.478 854 S N -0.513 115.152 115.700 -0.059 0.000 2.967 854 S HA 0.128 4.600 4.470 0.003 0.000 0.254 854 S C 0.776 175.325 174.600 -0.086 0.000 1.089 854 S CA 0.480 58.645 58.200 -0.057 0.000 1.183 854 S CB -0.545 62.641 63.200 -0.024 0.000 0.848 854 S HN 0.663 nan 8.310 nan 0.000 0.477 855 S N -0.150 115.422 115.700 -0.212 0.000 3.113 855 S HA 0.449 4.921 4.470 0.003 0.000 0.265 855 S C 0.067 174.679 174.600 0.021 0.000 1.079 855 S CA -0.461 57.648 58.200 -0.151 0.000 0.892 855 S CB -0.192 62.796 63.200 -0.354 0.000 0.880 855 S HN 0.667 nan 8.310 nan 0.000 0.444 856 F N 0.523 120.529 119.950 0.092 0.000 2.824 856 F HA 0.838 5.367 4.527 0.004 0.000 0.330 856 F C -0.699 175.175 175.800 0.122 0.000 1.175 856 F CA -1.163 56.902 58.000 0.108 0.000 0.974 856 F CB 1.084 40.113 39.000 0.048 0.000 1.430 856 F HN 0.084 nan 8.300 nan 0.000 0.507 857 E N 1.576 122.049 120.200 0.455 0.000 2.165 857 E HA 0.246 4.598 4.350 0.003 0.000 0.266 857 E C -1.312 175.515 176.600 0.378 0.000 0.889 857 E CA -0.898 55.707 56.400 0.340 0.000 0.756 857 E CB 1.663 31.487 29.700 0.206 0.000 1.131 857 E HN 0.637 nan 8.360 nan 0.000 0.411 858 K N 3.597 124.246 120.400 0.415 0.000 2.350 858 K HA 0.162 4.484 4.320 0.003 0.000 0.279 858 K C 0.442 177.204 176.600 0.270 0.000 1.027 858 K CA 0.181 56.688 56.287 0.367 0.000 0.969 858 K CB 0.576 33.350 32.500 0.455 0.000 0.954 858 K HN 0.586 nan 8.250 nan 0.000 0.474 859 R N 1.824 122.472 120.500 0.247 0.000 2.576 859 R HA 0.266 4.609 4.340 0.003 0.000 0.237 859 R C -0.634 175.798 176.300 0.220 0.000 0.917 859 R CA -0.103 56.124 56.100 0.212 0.000 1.002 859 R CB 1.411 31.822 30.300 0.184 0.000 1.428 859 R HN 0.573 nan 8.270 nan 0.000 0.603 860 A N 1.068 124.033 122.820 0.242 0.000 2.567 860 A HA 0.472 4.794 4.320 0.003 0.000 0.291 860 A C -1.680 176.024 177.584 0.200 0.000 1.048 860 A CA -0.814 51.368 52.037 0.243 0.000 0.661 860 A CB 1.297 20.426 19.000 0.215 0.000 1.288 860 A HN -0.013 nan 8.150 nan 0.000 0.424 861 K N 0.805 121.315 120.400 0.182 0.000 2.156 861 K HA 0.613 4.935 4.320 0.003 0.000 0.271 861 K C -0.847 175.717 176.600 -0.060 0.000 0.995 861 K CA -0.324 55.947 56.287 -0.027 0.000 0.890 861 K CB 1.476 33.888 32.500 -0.146 0.000 1.073 861 K HN 0.565 nan 8.250 nan 0.000 0.454 862 I N 3.425 123.859 120.570 -0.226 0.000 2.428 862 I HA 0.244 4.416 4.170 0.003 0.000 0.289 862 I C -0.608 175.215 176.117 -0.489 0.000 1.019 862 I CA -0.235 61.025 61.300 -0.068 0.000 1.351 862 I CB 0.404 38.377 38.000 -0.046 0.000 1.412 862 I HN 0.366 nan 8.210 nan 0.000 0.513 863 F N 4.264 124.209 119.950 -0.008 0.000 2.578 863 F HA 0.277 4.805 4.527 0.003 0.000 0.311 863 F C 0.134 175.551 175.800 -0.638 0.000 1.094 863 F CA -0.776 57.051 58.000 -0.288 0.000 0.923 863 F CB 1.163 40.057 39.000 -0.176 0.000 1.230 863 F HN 0.339 nan 8.300 nan 0.000 0.450 864 C N 2.990 121.681 119.300 -1.016 0.000 2.523 864 C HA 0.362 4.824 4.460 0.003 0.000 0.406 864 C C 1.721 176.412 174.990 -0.498 0.000 1.449 864 C CA 0.424 58.657 59.018 -1.309 0.000 1.588 864 C CB -0.992 26.290 27.740 -0.764 0.000 2.514 864 C HN 1.005 nan 8.230 nan 0.000 0.606 865 A N 6.843 129.423 122.820 -0.401 0.000 1.865 865 A HA -0.052 4.270 4.320 0.003 0.000 0.217 865 A C 1.416 178.928 177.584 -0.121 0.000 1.191 865 A CA 0.946 52.868 52.037 -0.192 0.000 0.623 865 A CB -0.483 18.432 19.000 -0.143 0.000 0.826 865 A HN 0.916 nan 8.150 nan 0.000 0.444 866 R N 1.716 122.166 120.500 -0.082 0.000 3.491 866 R HA -0.112 4.230 4.340 0.003 0.000 0.269 866 R C 0.135 176.409 176.300 -0.042 0.000 0.661 866 R CA 0.755 56.835 56.100 -0.033 0.000 1.041 866 R CB -0.826 29.480 30.300 0.009 0.000 0.934 866 R HN 0.875 nan 8.270 nan 0.000 0.360 867 Q N 2.327 122.104 119.800 -0.038 0.000 2.386 867 Q HA -0.049 4.293 4.340 0.003 0.000 0.282 867 Q C 0.029 176.012 176.000 -0.029 0.000 1.050 867 Q CA -0.288 55.491 55.803 -0.040 0.000 0.918 867 Q CB 0.513 29.230 28.738 -0.035 0.000 1.266 867 Q HN 0.494 nan 8.270 nan 0.000 0.423 868 N N -0.131 118.550 118.700 -0.033 0.000 2.829 868 N HA -0.202 4.540 4.740 0.003 0.000 0.250 868 N C -0.355 175.146 175.510 -0.017 0.000 1.090 868 N CA 1.088 54.124 53.050 -0.024 0.000 0.781 868 N CB -1.581 36.895 38.487 -0.018 0.000 1.124 868 N HN 0.820 nan 8.380 nan 0.000 0.559 869 C N -0.038 119.251 119.300 -0.017 0.000 2.958 869 C HA 0.183 4.645 4.460 0.003 0.000 0.402 869 C C 0.813 175.814 174.990 0.019 0.000 1.718 869 C CA 1.656 60.676 59.018 0.003 0.000 2.267 869 C CB -0.379 27.367 27.740 0.010 0.000 2.382 869 C HN 0.928 nan 8.230 nan 0.000 0.598 870 S N 1.771 117.458 115.700 -0.020 0.000 3.378 870 S HA -0.268 4.204 4.470 0.003 0.000 0.365 870 S C -0.372 174.306 174.600 0.130 0.000 0.951 870 S CA 1.308 59.500 58.200 -0.014 0.000 1.274 870 S CB -2.580 60.562 63.200 -0.097 0.000 0.915 870 S HN 1.053 nan 8.310 nan 0.000 0.513 871 H N 1.016 120.068 119.070 -0.030 0.000 2.582 871 H HA 0.535 5.093 4.556 0.003 0.000 0.345 871 H C -0.008 175.328 175.328 0.013 0.000 1.104 871 H CA -0.155 55.910 56.048 0.027 0.000 1.390 871 H CB 0.863 30.649 29.762 0.041 0.000 1.461 871 H HN 0.516 nan 8.280 nan 0.000 0.551 872 D N 3.678 123.815 120.400 -0.437 0.000 2.346 872 D HA -0.014 4.628 4.640 0.003 0.000 0.260 872 D C -0.068 175.962 176.300 -0.448 0.000 1.252 872 D CA 0.007 53.693 54.000 -0.523 0.000 0.895 872 D CB 0.223 40.792 40.800 -0.385 0.000 1.097 872 D HN 0.480 nan 8.370 nan 0.000 0.489 873 W N 3.268 124.261 121.300 -0.511 0.000 2.588 873 W HA 0.359 5.021 4.660 0.003 0.000 0.277 873 W C 1.281 177.683 176.519 -0.195 0.000 1.221 873 W CA 0.536 57.673 57.345 -0.346 0.000 1.355 873 W CB -0.262 29.155 29.460 -0.071 0.000 1.083 873 W HN 0.557 nan 8.180 nan 0.000 0.581 874 G N -0.374 108.396 108.800 -0.049 0.000 2.552 874 G HA2 0.348 4.310 3.960 0.003 0.000 0.137 874 G HA3 0.348 4.310 3.960 0.003 0.000 0.137 874 G C -1.359 173.461 174.900 -0.133 0.000 1.135 874 G CA -0.194 44.871 45.100 -0.058 0.000 1.047 874 G HN 0.049 nan 8.290 nan 0.000 0.501 875 I N -2.565 117.960 120.570 -0.074 0.000 3.074 875 I HA 0.782 4.954 4.170 0.003 0.000 0.310 875 I C -1.259 174.839 176.117 -0.032 0.000 1.153 875 I CA -1.101 60.178 61.300 -0.035 0.000 0.993 875 I CB 2.662 40.663 38.000 0.002 0.000 1.237 875 I HN 0.588 nan 8.210 nan 0.000 0.443 876 H N 3.100 122.164 119.070 -0.009 0.000 2.529 876 H HA 0.766 5.324 4.556 0.003 0.000 0.348 876 H C -1.309 174.010 175.328 -0.014 0.000 1.079 876 H CA -0.328 55.721 56.048 0.001 0.000 1.198 876 H CB 2.209 32.054 29.762 0.138 0.000 1.521 876 H HN 0.729 nan 8.280 nan 0.000 0.514 877 V N 1.966 121.820 119.914 -0.100 0.000 3.156 877 V HA 0.563 4.686 4.120 0.003 0.000 0.310 877 V C -0.868 175.272 176.094 0.078 0.000 1.234 877 V CA -1.181 61.118 62.300 -0.001 0.000 1.065 877 V CB 2.205 33.864 31.823 -0.273 0.000 1.088 877 V HN 0.720 nan 8.190 nan 0.000 0.451 878 K N 1.156 121.655 120.400 0.165 0.000 2.367 878 K HA 0.505 4.828 4.320 0.003 0.000 0.263 878 K C -1.946 174.801 176.600 0.245 0.000 1.000 878 K CA -0.523 55.874 56.287 0.184 0.000 0.891 878 K CB 1.179 33.773 32.500 0.156 0.000 1.117 878 K HN 0.854 nan 8.250 nan 0.000 0.443 879 Y N 5.624 125.976 120.300 0.086 0.000 2.328 879 Y HA 0.254 4.806 4.550 0.003 0.000 0.337 879 Y C 0.232 176.209 175.900 0.129 0.000 0.966 879 Y CA -0.224 57.949 58.100 0.123 0.000 1.136 879 Y CB 0.841 39.315 38.460 0.024 0.000 1.170 879 Y HN 0.968 nan 8.280 nan 0.000 0.470 880 K N 1.518 121.650 120.400 -0.448 0.000 2.554 880 K HA -0.323 3.999 4.320 0.003 0.000 0.167 880 K C 0.808 177.182 176.600 -0.376 0.000 0.814 880 K CA 2.579 58.589 56.287 -0.462 0.000 0.416 880 K CB -1.460 30.681 32.500 -0.597 0.000 0.752 880 K HN 0.702 nan 8.250 nan 0.000 0.770 881 T N 0.945 115.081 114.554 -0.697 0.000 3.040 881 T HA 0.235 4.587 4.350 0.003 0.000 0.250 881 T C 0.004 174.334 174.700 -0.618 0.000 1.058 881 T CA 0.278 61.957 62.100 -0.702 0.000 0.988 881 T CB -0.032 68.347 68.868 -0.815 0.000 0.993 881 T HN 0.201 nan 8.240 nan 0.000 0.519 882 F N 1.538 121.548 119.950 0.100 0.000 2.458 882 F HA 0.538 5.067 4.527 0.004 0.000 0.330 882 F C 0.437 176.314 175.800 0.128 0.000 1.082 882 F CA -1.492 56.591 58.000 0.139 0.000 0.995 882 F CB 0.972 40.099 39.000 0.212 0.000 1.170 882 F HN -0.210 nan 8.300 nan 0.000 0.478 883 E N 3.867 124.268 120.200 0.334 0.000 2.081 883 E HA 0.507 4.859 4.350 0.003 0.000 0.281 883 E C -0.664 176.141 176.600 0.341 0.000 0.986 883 E CA -0.376 56.220 56.400 0.326 0.000 0.796 883 E CB 1.444 31.340 29.700 0.327 0.000 1.085 883 E HN 0.617 nan 8.360 nan 0.000 0.398 884 I N -0.038 120.515 120.570 -0.028 0.000 3.074 884 I HA 0.665 4.837 4.170 0.003 0.000 0.310 884 I C -2.803 172.644 176.117 -1.117 0.000 1.153 884 I CA -3.107 57.947 61.300 -0.409 0.000 0.993 884 I CB 2.658 40.467 38.000 -0.319 0.000 1.237 884 I HN 0.154 nan 8.210 nan 0.000 0.443 885 P HA 0.301 nan 4.420 nan 0.000 0.290 885 P C -1.019 176.013 177.300 -0.446 0.000 1.276 885 P CA -0.394 62.364 63.100 -0.572 0.000 0.808 885 P CB 2.093 33.646 31.700 -0.246 0.000 0.966 886 V N 5.174 124.870 119.914 -0.363 0.000 2.407 886 V HA 0.347 4.469 4.120 0.003 0.000 0.291 886 V C 0.534 176.586 176.094 -0.070 0.000 1.018 886 V CA -0.721 61.407 62.300 -0.287 0.000 0.842 886 V CB 1.277 32.849 31.823 -0.419 0.000 0.996 886 V HN 0.447 nan 8.190 nan 0.000 0.426 887 I N 2.374 122.975 120.570 0.053 0.000 2.359 887 I HA 0.638 4.810 4.170 0.003 0.000 0.294 887 I C 0.135 176.513 176.117 0.435 0.000 0.987 887 I CA -0.643 60.821 61.300 0.273 0.000 1.225 887 I CB 1.285 39.489 38.000 0.339 0.000 1.366 887 I HN 0.649 nan 8.210 nan 0.000 0.466 888 K N 5.592 126.194 120.400 0.337 0.000 2.248 888 K HA 0.337 4.659 4.320 0.003 0.000 0.281 888 K C 0.438 177.135 176.600 0.161 0.000 1.054 888 K CA -0.563 55.898 56.287 0.290 0.000 0.903 888 K CB 2.436 35.011 32.500 0.125 0.000 1.077 888 K HN 0.855 nan 8.250 nan 0.000 0.474 889 I N 2.249 122.700 120.570 -0.197 0.000 2.264 889 I HA -0.323 3.849 4.170 0.003 0.000 0.248 889 I C 1.037 177.023 176.117 -0.218 0.000 1.111 889 I CA 1.609 62.612 61.300 -0.496 0.000 1.382 889 I CB 0.137 37.158 38.000 -1.630 0.000 1.060 889 I HN 0.722 nan 8.210 nan 0.000 0.418 890 E N 0.548 120.626 120.200 -0.202 0.000 2.284 890 E HA -0.200 4.152 4.350 0.003 0.000 0.200 890 E C 1.816 178.353 176.600 -0.106 0.000 1.008 890 E CA 1.297 57.623 56.400 -0.123 0.000 0.829 890 E CB -0.393 29.261 29.700 -0.076 0.000 0.744 890 E HN 0.376 nan 8.360 nan 0.000 0.491 891 S N -0.246 115.347 115.700 -0.178 0.000 2.701 891 S HA 0.198 4.670 4.470 0.003 0.000 0.220 891 S C -0.307 173.851 174.600 -0.736 0.000 0.954 891 S CA 0.017 58.021 58.200 -0.327 0.000 0.936 891 S CB -0.119 62.782 63.200 -0.498 0.000 0.777 891 S HN 0.066 nan 8.310 nan 0.000 0.518 892 F N -0.617 119.256 119.950 -0.130 0.000 2.706 892 F HA 0.611 5.140 4.527 0.003 0.000 0.328 892 F C -0.502 175.184 175.800 -0.190 0.000 1.123 892 F CA -1.213 56.670 58.000 -0.195 0.000 0.978 892 F CB 1.222 40.039 39.000 -0.304 0.000 1.404 892 F HN -0.355 nan 8.300 nan 0.000 0.497 893 V N 1.915 121.855 119.914 0.043 0.000 2.524 893 V HA 0.374 4.496 4.120 0.003 0.000 0.297 893 V C -1.020 175.005 176.094 -0.116 0.000 1.035 893 V CA -0.940 61.312 62.300 -0.080 0.000 0.867 893 V CB 1.670 33.447 31.823 -0.075 0.000 1.004 893 V HN 0.578 nan 8.190 nan 0.000 0.426 894 V N 4.902 124.693 119.914 -0.205 0.000 2.455 894 V HA 0.483 4.605 4.120 0.003 0.000 0.273 894 V C 0.067 176.065 176.094 -0.161 0.000 1.045 894 V CA 0.241 62.404 62.300 -0.229 0.000 0.976 894 V CB 1.300 32.853 31.823 -0.451 0.000 0.993 894 V HN 1.029 nan 8.190 nan 0.000 0.475 895 E N 5.421 125.554 120.200 -0.110 0.000 2.129 895 E HA 0.224 4.576 4.350 0.003 0.000 0.268 895 E C -0.699 175.882 176.600 -0.031 0.000 0.900 895 E CA -0.738 55.619 56.400 -0.072 0.000 0.755 895 E CB 1.073 30.734 29.700 -0.064 0.000 1.117 895 E HN 0.893 nan 8.360 nan 0.000 0.410 896 D N 4.832 125.223 120.400 -0.016 0.000 2.458 896 D HA -0.050 4.592 4.640 0.003 0.000 0.243 896 D C 0.720 177.034 176.300 0.023 0.000 1.146 896 D CA 0.183 54.195 54.000 0.019 0.000 0.877 896 D CB 0.985 41.796 40.800 0.019 0.000 1.176 896 D HN 0.674 nan 8.370 nan 0.000 0.461 897 I N 3.397 123.995 120.570 0.046 0.000 2.852 897 I HA -0.059 4.113 4.170 0.003 0.000 0.264 897 I C 1.926 178.070 176.117 0.044 0.000 1.179 897 I CA 0.488 61.820 61.300 0.053 0.000 1.480 897 I CB 0.187 38.242 38.000 0.092 0.000 1.111 897 I HN 0.496 nan 8.210 nan 0.000 0.441 898 A N 0.487 123.331 122.820 0.041 0.000 1.835 898 A HA -0.116 4.206 4.320 0.003 0.000 0.215 898 A C 1.757 179.355 177.584 0.024 0.000 1.199 898 A CA 2.014 54.070 52.037 0.033 0.000 0.615 898 A CB -1.189 17.830 19.000 0.032 0.000 0.838 898 A HN 0.535 nan 8.150 nan 0.000 0.444 899 T N -4.550 110.016 114.554 0.020 0.000 2.924 899 T HA 0.520 4.872 4.350 0.003 0.000 0.301 899 T C 0.860 175.564 174.700 0.007 0.000 1.120 899 T CA 0.183 62.289 62.100 0.011 0.000 0.940 899 T CB 1.111 69.983 68.868 0.007 0.000 1.591 899 T HN 0.640 nan 8.240 nan 0.000 0.578 900 G N -0.361 108.438 108.800 -0.003 0.000 3.839 900 G HA2 0.402 4.364 3.960 0.003 0.000 0.286 900 G HA3 0.402 4.364 3.960 0.003 0.000 0.286 900 G C 0.085 174.971 174.900 -0.023 0.000 1.005 900 G CA -0.083 45.011 45.100 -0.010 0.000 0.824 900 G HN 0.782 nan 8.290 nan 0.000 0.489 901 V N 1.077 120.977 119.914 -0.024 0.000 2.540 901 V HA 0.270 4.392 4.120 0.003 0.000 0.297 901 V C -0.362 175.695 176.094 -0.061 0.000 1.024 901 V CA 0.252 62.528 62.300 -0.040 0.000 1.105 901 V CB 0.722 32.526 31.823 -0.033 0.000 0.938 901 V HN 0.451 nan 8.190 nan 0.000 0.482 902 Q N 4.518 124.268 119.800 -0.084 0.000 2.309 902 Q HA 0.595 4.937 4.340 0.003 0.000 0.264 902 Q C -0.520 175.377 176.000 -0.171 0.000 1.008 902 Q CA -0.507 55.225 55.803 -0.117 0.000 0.853 902 Q CB 2.179 30.855 28.738 -0.103 0.000 1.314 902 Q HN 0.836 nan 8.270 nan 0.000 0.448 903 T N 1.525 115.930 114.554 -0.249 0.000 2.916 903 T HA 0.575 4.928 4.350 0.003 0.000 0.298 903 T C -1.238 173.161 174.700 -0.502 0.000 1.031 903 T CA -0.625 61.239 62.100 -0.393 0.000 0.993 903 T CB 0.628 69.204 68.868 -0.486 0.000 1.045 903 T HN 0.448 nan 8.240 nan 0.000 0.454 904 L N 4.495 125.427 121.223 -0.485 0.000 2.309 904 L HA 0.593 4.935 4.340 0.003 0.000 0.282 904 L C -1.056 175.492 176.870 -0.536 0.000 1.036 904 L CA -1.040 53.561 54.840 -0.398 0.000 0.806 904 L CB 1.012 42.928 42.059 -0.238 0.000 1.220 904 L HN 0.636 nan 8.230 nan 0.000 0.429 905 Y N -0.082 120.059 120.300 -0.265 0.000 2.409 905 Y HA 0.210 4.762 4.550 0.003 0.000 0.343 905 Y C 0.993 176.757 175.900 -0.226 0.000 0.973 905 Y CA -0.620 57.325 58.100 -0.259 0.000 1.064 905 Y CB 2.334 40.571 38.460 -0.371 0.000 1.207 905 Y HN 0.645 nan 8.280 nan 0.000 0.452 906 S N 0.587 116.296 115.700 0.016 0.000 2.483 906 S HA 0.314 4.786 4.470 0.003 0.000 0.221 906 S C 0.013 174.586 174.600 -0.044 0.000 1.030 906 S CA 0.002 58.185 58.200 -0.028 0.000 0.925 906 S CB 0.224 63.419 63.200 -0.008 0.000 0.795 906 S HN 0.550 nan 8.310 nan 0.000 0.511 907 K N -0.218 120.167 120.400 -0.025 0.000 2.468 907 K HA 0.300 4.622 4.320 0.003 0.000 0.252 907 K C -0.934 175.636 176.600 -0.050 0.000 0.932 907 K CA -0.702 55.573 56.287 -0.020 0.000 0.794 907 K CB 1.312 33.839 32.500 0.044 0.000 1.241 907 K HN 0.132 nan 8.250 nan 0.000 0.428 908 W N 2.662 123.901 121.300 -0.101 0.000 2.350 908 W HA -0.207 4.455 4.660 0.003 0.000 0.289 908 W C 1.950 178.356 176.519 -0.188 0.000 1.215 908 W CA 1.273 58.487 57.345 -0.217 0.000 1.236 908 W CB -0.014 29.211 29.460 -0.392 0.000 1.130 908 W HN 0.649 nan 8.180 nan 0.000 0.541 909 K N -0.215 120.251 120.400 0.109 0.000 2.360 909 K HA -0.179 4.143 4.320 0.003 0.000 0.201 909 K C 0.915 177.432 176.600 -0.137 0.000 1.046 909 K CA 2.002 58.297 56.287 0.013 0.000 0.940 909 K CB -0.353 32.177 32.500 0.050 0.000 0.748 909 K HN 0.083 nan 8.250 nan 0.000 0.465 910 D N -0.171 120.151 120.400 -0.130 0.000 2.366 910 D HA -0.012 4.630 4.640 0.003 0.000 0.205 910 D C -0.373 175.710 176.300 -0.361 0.000 1.022 910 D CA 0.163 54.081 54.000 -0.137 0.000 0.868 910 D CB 0.066 40.952 40.800 0.143 0.000 0.953 910 D HN 0.151 nan 8.370 nan 0.000 0.514 911 F N 2.923 122.396 119.950 -0.795 0.000 2.405 911 F HA 0.199 4.727 4.527 0.003 0.000 0.358 911 F C -0.508 175.121 175.800 -0.286 0.000 1.151 911 F CA -1.225 56.211 58.000 -0.939 0.000 1.161 911 F CB -0.619 37.711 39.000 -1.117 0.000 1.245 911 F HN -0.166 nan 8.300 nan 0.000 0.545 912 H N 7.635 126.893 119.070 0.313 0.000 2.761 912 H HA 0.429 4.987 4.556 0.003 0.000 0.284 912 H C -0.500 174.913 175.328 0.142 0.000 1.105 912 H CA -0.121 55.999 56.048 0.120 0.000 1.352 912 H CB 0.194 30.019 29.762 0.104 0.000 1.423 912 H HN 0.457 nan 8.280 nan 0.000 0.464 913 F N -1.636 118.198 119.950 -0.192 0.000 2.726 913 F HA 0.419 4.948 4.527 0.004 0.000 0.324 913 F C -0.072 175.648 175.800 -0.133 0.000 1.140 913 F CA -1.608 56.278 58.000 -0.190 0.000 0.964 913 F CB 1.070 39.806 39.000 -0.439 0.000 1.399 913 F HN 0.060 nan 8.300 nan 0.000 0.491 914 E N 1.936 122.119 120.200 -0.029 0.000 1.909 914 E HA 0.011 4.363 4.350 0.003 0.000 0.253 914 E C -0.839 175.565 176.600 -0.327 0.000 1.268 914 E CA 0.299 56.624 56.400 -0.125 0.000 0.999 914 E CB 0.008 29.714 29.700 0.010 0.000 1.072 914 E HN 0.472 nan 8.360 nan 0.000 0.428 915 K N 3.700 123.761 120.400 -0.566 0.000 2.219 915 K HA 0.259 4.581 4.320 0.003 0.000 0.280 915 K C 0.202 176.627 176.600 -0.292 0.000 1.104 915 K CA -0.152 55.787 56.287 -0.580 0.000 0.925 915 K CB 0.440 32.562 32.500 -0.629 0.000 1.261 915 K HN 0.303 nan 8.250 nan 0.000 0.445 916 I N 5.278 125.731 120.570 -0.195 0.000 2.371 916 I HA 0.154 4.326 4.170 0.003 0.000 0.290 916 I C -2.074 173.955 176.117 -0.147 0.000 1.028 916 I CA -2.580 58.636 61.300 -0.140 0.000 1.345 916 I CB 0.935 38.881 38.000 -0.089 0.000 1.407 916 I HN 0.231 nan 8.210 nan 0.000 0.501 917 P HA -0.085 nan 4.420 nan 0.000 0.265 917 P C -0.436 176.823 177.300 -0.068 0.000 1.193 917 P CA -0.129 62.906 63.100 -0.110 0.000 0.765 917 P CB 0.261 31.908 31.700 -0.088 0.000 0.823 918 F N 3.257 123.092 119.950 -0.192 0.000 2.578 918 F HA 0.056 4.585 4.527 0.003 0.000 0.381 918 F C 0.410 176.150 175.800 -0.101 0.000 1.069 918 F CA -0.027 57.867 58.000 -0.177 0.000 1.231 918 F CB -0.084 38.783 39.000 -0.221 0.000 1.086 918 F HN 0.225 nan 8.300 nan 0.000 0.564 919 D N 8.740 128.639 120.400 -0.835 0.000 2.392 919 D HA 0.334 4.977 4.640 0.003 0.000 0.228 919 D C -1.721 174.025 176.300 -0.924 0.000 1.074 919 D CA -2.121 51.487 54.000 -0.654 0.000 0.838 919 D CB 1.458 42.036 40.800 -0.370 0.000 1.067 919 D HN 0.271 nan 8.370 nan 0.000 0.511 920 P HA -0.101 nan 4.420 nan 0.000 0.219 920 P C 1.066 178.256 177.300 -0.183 0.000 1.150 920 P CA 0.459 63.346 63.100 -0.356 0.000 0.814 920 P CB 0.183 31.969 31.700 0.143 0.000 0.787 921 A N -0.607 122.119 122.820 -0.155 0.000 2.194 921 A HA -0.162 4.161 4.320 0.003 0.000 0.220 921 A C 1.590 179.107 177.584 -0.111 0.000 1.162 921 A CA 1.402 53.385 52.037 -0.090 0.000 0.674 921 A CB -0.820 18.129 19.000 -0.086 0.000 0.789 921 A HN 0.253 nan 8.150 nan 0.000 0.470 922 E N -1.840 118.235 120.200 -0.208 0.000 3.078 922 E HA 0.609 4.961 4.350 0.003 0.000 0.233 922 E C 0.215 176.703 176.600 -0.187 0.000 0.746 922 E CA -0.685 55.605 56.400 -0.184 0.000 1.490 922 E CB 0.174 29.739 29.700 -0.225 0.000 1.807 922 E HN 0.197 nan 8.360 nan 0.000 0.463 923 M N 0.000 119.499 119.600 -0.169 0.000 2.572 923 M HA 0.000 4.482 4.480 0.003 0.000 0.227 923 M CA 0.000 55.232 55.300 -0.113 0.000 0.988 923 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411