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 2wdb_1_C DATA FIRST_RESID 807 DATA SEQUENCE NPSLIRSESW QVYEGNEANL LDGDDNTGVW YKTLNGDTSL AGEFIGLDLG DATA SEQUENCE KEIKLDGIRF VIGKNGGGSS DKWNKFKLEY SLDNESWTTI KEYDKTGAPA DATA SEQUENCE GKDVIEESFE TPISAKYIRL TNMENINKWL TFSEFAIVSD E 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 807 N HA 0.000 nan 4.740 nan 0.000 0.220 807 N C 0.000 175.526 175.510 0.027 0.000 1.280 807 N CA 0.000 53.066 53.050 0.026 0.000 0.885 807 N CB 0.000 38.506 38.487 0.032 0.000 1.341 808 P HA 0.211 nan 4.420 nan 0.000 0.266 808 P C -0.650 176.672 177.300 0.037 0.000 1.195 808 P CA 0.024 63.150 63.100 0.044 0.000 0.768 808 P CB 0.360 32.107 31.700 0.078 0.000 0.838 809 S N 1.539 117.257 115.700 0.030 0.000 2.568 809 S HA 0.521 4.993 4.470 0.004 0.000 0.302 809 S C -0.532 174.074 174.600 0.010 0.000 1.082 809 S CA -1.044 57.170 58.200 0.024 0.000 1.009 809 S CB 1.105 64.322 63.200 0.027 0.000 1.069 809 S HN 0.322 nan 8.310 nan 0.000 0.500 810 L N 2.652 123.864 121.223 -0.018 0.000 2.410 810 L HA 0.502 4.844 4.340 0.004 0.000 0.273 810 L C -0.518 176.324 176.870 -0.047 0.000 1.144 810 L CA -0.166 54.624 54.840 -0.084 0.000 0.863 810 L CB -0.060 41.942 42.059 -0.094 0.000 1.140 810 L HN 0.714 nan 8.230 nan 0.000 0.463 811 I N 2.887 123.425 120.570 -0.054 0.000 2.474 811 I HA 0.882 5.054 4.170 0.004 0.000 0.294 811 I C -0.675 175.385 176.117 -0.095 0.000 1.005 811 I CA -0.834 60.481 61.300 0.025 0.000 1.113 811 I CB 1.837 39.958 38.000 0.201 0.000 1.289 811 I HN 0.711 nan 8.210 nan 0.000 0.436 812 R N 2.450 122.787 120.500 -0.272 0.000 2.733 812 R HA 0.498 4.840 4.340 0.004 0.000 0.272 812 R C -1.317 174.227 176.300 -1.261 0.000 1.029 812 R CA -0.864 54.748 56.100 -0.814 0.000 0.888 812 R CB 0.402 30.281 30.300 -0.701 0.000 1.251 812 R HN 0.501 nan 8.270 nan 0.000 0.464 813 S N 0.724 115.180 115.700 -2.073 0.000 2.546 813 S HA 0.010 4.482 4.470 0.004 0.000 0.290 813 S C 0.329 174.228 174.600 -1.168 0.000 1.262 813 S CA -0.192 56.954 58.200 -1.757 0.000 1.083 813 S CB 0.330 62.367 63.200 -1.937 0.000 0.859 813 S HN 0.622 nan 8.310 nan 0.000 0.495 814 E N 1.925 121.747 120.200 -0.631 0.000 2.358 814 E HA -0.099 4.254 4.350 0.004 0.000 0.195 814 E C 1.972 178.433 176.600 -0.232 0.000 1.010 814 E CA 0.838 57.032 56.400 -0.344 0.000 0.856 814 E CB 0.030 29.611 29.700 -0.198 0.000 0.795 814 E HN 0.776 nan 8.360 nan 0.000 0.504 815 S N 0.143 115.693 115.700 -0.250 0.000 2.447 815 S HA -0.114 4.358 4.470 0.004 0.000 0.233 815 S C 0.530 175.162 174.600 0.054 0.000 1.006 815 S CA -0.003 58.150 58.200 -0.079 0.000 0.957 815 S CB -0.303 62.874 63.200 -0.038 0.000 0.773 815 S HN 0.159 nan 8.310 nan 0.000 0.507 816 W N 2.926 124.130 121.300 -0.160 0.000 2.193 816 W HA 0.419 5.080 4.660 0.003 0.000 0.338 816 W C 0.424 176.914 176.519 -0.048 0.000 1.310 816 W CA -1.197 56.056 57.345 -0.153 0.000 1.243 816 W CB -0.344 28.898 29.460 -0.363 0.000 1.165 816 W HN 0.363 nan 8.180 nan 0.000 0.566 817 Q N 1.243 121.151 119.800 0.180 0.000 2.331 817 Q HA 0.362 4.705 4.340 0.004 0.000 0.267 817 Q C -0.574 175.505 176.000 0.132 0.000 1.006 817 Q CA -0.981 54.883 55.803 0.100 0.000 0.818 817 Q CB 2.248 30.963 28.738 -0.039 0.000 1.276 817 Q HN 0.094 nan 8.270 nan 0.000 0.450 818 V N 3.638 123.641 119.914 0.148 0.000 2.450 818 V HA -0.125 3.998 4.120 0.004 0.000 0.281 818 V C 0.114 176.192 176.094 -0.027 0.000 1.019 818 V CA 0.760 63.071 62.300 0.020 0.000 1.062 818 V CB -0.379 31.442 31.823 -0.004 0.000 0.979 818 V HN 0.792 nan 8.190 nan 0.000 0.477 819 Y N 4.009 124.173 120.300 -0.226 0.000 2.441 819 Y HA 0.331 4.883 4.550 0.004 0.000 0.288 819 Y C 1.001 176.809 175.900 -0.153 0.000 1.118 819 Y CA 0.610 58.550 58.100 -0.266 0.000 1.215 819 Y CB 0.649 38.805 38.460 -0.507 0.000 1.118 819 Y HN 0.625 nan 8.280 nan 0.000 0.547 820 E N 0.142 120.254 120.200 -0.147 0.000 2.308 820 E HA 0.477 4.829 4.350 0.004 0.000 0.275 820 E C -0.502 176.069 176.600 -0.048 0.000 0.890 820 E CA -0.020 56.301 56.400 -0.133 0.000 0.754 820 E CB 1.707 31.422 29.700 0.024 0.000 1.207 820 E HN 0.487 nan 8.360 nan 0.000 0.426 821 G N 2.773 111.537 108.800 -0.059 0.000 2.660 821 G HA2 -0.219 3.743 3.960 0.004 0.000 0.247 821 G HA3 -0.219 3.743 3.960 0.004 0.000 0.247 821 G C -1.009 173.861 174.900 -0.050 0.000 1.328 821 G CA -0.250 44.824 45.100 -0.043 0.000 0.884 821 G HN 0.689 nan 8.290 nan 0.000 0.531 822 N N -0.907 117.775 118.700 -0.030 0.000 2.238 822 N HA 0.525 5.267 4.740 0.004 0.000 0.302 822 N C 0.883 176.395 175.510 0.003 0.000 1.072 822 N CA -0.296 52.745 53.050 -0.015 0.000 0.792 822 N CB 1.592 40.076 38.487 -0.004 0.000 1.425 822 N HN 0.580 nan 8.380 nan 0.000 0.478 823 E N 1.371 121.584 120.200 0.023 0.000 2.463 823 E HA -0.129 4.223 4.350 0.004 0.000 0.201 823 E C 1.215 177.850 176.600 0.057 0.000 1.045 823 E CA 0.580 57.015 56.400 0.059 0.000 0.872 823 E CB 0.005 29.762 29.700 0.094 0.000 0.797 823 E HN 0.648 nan 8.360 nan 0.000 0.538 824 A N 1.800 124.644 122.820 0.040 0.000 1.972 824 A HA -0.202 4.120 4.320 0.004 0.000 0.219 824 A C 1.727 179.340 177.584 0.048 0.000 1.169 824 A CA 1.173 53.234 52.037 0.039 0.000 0.635 824 A CB -0.287 18.729 19.000 0.027 0.000 0.810 824 A HN 0.149 nan 8.150 nan 0.000 0.446 825 N N 0.034 118.761 118.700 0.045 0.000 2.443 825 N HA -0.063 4.680 4.740 0.004 0.000 0.184 825 N C 1.208 176.768 175.510 0.082 0.000 1.037 825 N CA 0.889 53.969 53.050 0.049 0.000 0.896 825 N CB -0.371 38.137 38.487 0.035 0.000 0.959 825 N HN 0.558 nan 8.380 nan 0.000 0.442 826 L N -0.697 120.597 121.223 0.118 0.000 2.529 826 L HA 0.176 4.518 4.340 0.004 0.000 0.223 826 L C 0.707 177.701 176.870 0.207 0.000 1.113 826 L CA 0.394 55.359 54.840 0.209 0.000 0.861 826 L CB 0.206 42.422 42.059 0.263 0.000 1.012 826 L HN 0.047 nan 8.230 nan 0.000 0.461 827 L N -0.227 121.072 121.223 0.126 0.000 3.366 827 L HA 0.131 4.473 4.340 0.004 0.000 0.304 827 L C 0.342 177.257 176.870 0.074 0.000 1.292 827 L CA -0.154 54.750 54.840 0.107 0.000 1.012 827 L CB 0.422 42.532 42.059 0.085 0.000 1.414 827 L HN 0.081 nan 8.230 nan 0.000 0.603 828 D N -0.740 119.699 120.400 0.064 0.000 2.340 828 D HA 0.092 4.734 4.640 0.004 0.000 0.217 828 D C 1.387 177.711 176.300 0.039 0.000 1.081 828 D CA 0.450 54.477 54.000 0.045 0.000 0.842 828 D CB 0.524 41.346 40.800 0.036 0.000 0.934 828 D HN 0.179 nan 8.370 nan 0.000 0.511 829 G N 0.574 109.402 108.800 0.045 0.000 2.153 829 G HA2 -0.266 3.697 3.960 0.004 0.000 0.252 829 G HA3 -0.266 3.697 3.960 0.004 0.000 0.252 829 G C -0.396 174.519 174.900 0.025 0.000 0.994 829 G CA 0.293 45.415 45.100 0.037 0.000 0.698 829 G HN 0.583 nan 8.290 nan 0.000 0.521 830 D N -0.250 120.163 120.400 0.023 0.000 2.505 830 D HA 0.492 5.134 4.640 0.004 0.000 0.250 830 D C 0.818 177.121 176.300 0.006 0.000 1.164 830 D CA -0.741 53.266 54.000 0.012 0.000 0.870 830 D CB 0.906 41.714 40.800 0.012 0.000 1.160 830 D HN -0.078 nan 8.370 nan 0.000 0.549 831 D N 1.887 122.285 120.400 -0.003 0.000 2.263 831 D HA -0.092 4.550 4.640 0.004 0.000 0.208 831 D C 0.813 177.100 176.300 -0.021 0.000 0.971 831 D CA 0.751 54.741 54.000 -0.016 0.000 0.867 831 D CB 0.297 41.086 40.800 -0.019 0.000 0.929 831 D HN 0.377 nan 8.370 nan 0.000 0.492 832 N N -0.109 118.581 118.700 -0.015 0.000 2.270 832 N HA -0.001 4.741 4.740 0.004 0.000 0.198 832 N C -0.047 175.453 175.510 -0.016 0.000 1.117 832 N CA 0.199 53.237 53.050 -0.020 0.000 0.845 832 N CB 0.717 39.193 38.487 -0.017 0.000 0.980 832 N HN 0.205 nan 8.380 nan 0.000 0.486 833 T N -2.041 112.510 114.554 -0.006 0.000 2.823 833 T HA 0.807 5.159 4.350 0.004 0.000 0.279 833 T C 0.374 175.079 174.700 0.009 0.000 0.998 833 T CA -0.793 61.308 62.100 0.001 0.000 0.994 833 T CB 2.557 71.431 68.868 0.010 0.000 0.960 833 T HN 0.056 nan 8.240 nan 0.000 0.448 834 G N 0.715 109.518 108.800 0.006 0.000 2.682 834 G HA2 0.628 4.590 3.960 0.004 0.000 0.303 834 G HA3 0.628 4.590 3.960 0.004 0.000 0.303 834 G C -1.754 173.152 174.900 0.010 0.000 1.341 834 G CA -0.778 44.335 45.100 0.022 0.000 0.784 834 G HN 0.879 nan 8.290 nan 0.000 0.497 835 V N -0.191 119.726 119.914 0.005 0.000 2.735 835 V HA 0.628 4.750 4.120 0.004 0.000 0.310 835 V C -1.348 174.710 176.094 -0.060 0.000 1.061 835 V CA -0.730 61.512 62.300 -0.097 0.000 0.913 835 V CB 2.286 33.928 31.823 -0.303 0.000 1.005 835 V HN 0.692 nan 8.190 nan 0.000 0.428 836 W N 4.653 125.817 121.300 -0.227 0.000 2.376 836 W HA 0.636 5.299 4.660 0.004 0.000 0.312 836 W C -1.402 175.003 176.519 -0.190 0.000 1.060 836 W CA -1.705 55.577 57.345 -0.104 0.000 1.221 836 W CB 1.093 30.632 29.460 0.132 0.000 1.281 836 W HN 0.517 nan 8.180 nan 0.000 0.456 837 Y N 4.440 124.880 120.300 0.234 0.000 2.360 837 Y HA 0.242 4.794 4.550 0.003 0.000 0.337 837 Y C 0.634 176.261 175.900 -0.455 0.000 1.039 837 Y CA -0.867 57.169 58.100 -0.107 0.000 1.109 837 Y CB 1.704 40.021 38.460 -0.239 0.000 1.201 837 Y HN 0.270 nan 8.280 nan 0.000 0.458 838 K N 2.224 122.230 120.400 -0.658 0.000 2.249 838 K HA 0.298 4.620 4.320 0.004 0.000 0.280 838 K C -0.507 175.655 176.600 -0.730 0.000 1.033 838 K CA -0.423 54.956 56.287 -1.514 0.000 0.946 838 K CB 0.647 32.187 32.500 -1.599 0.000 1.005 838 K HN 0.762 nan 8.250 nan 0.000 0.469 839 T N 2.080 116.237 114.554 -0.661 0.000 2.867 839 T HA 0.359 4.712 4.350 0.004 0.000 0.282 839 T C 0.700 175.377 174.700 -0.037 0.000 1.000 839 T CA -0.992 61.016 62.100 -0.153 0.000 1.042 839 T CB 0.904 69.776 68.868 0.008 0.000 0.973 839 T HN 0.459 nan 8.240 nan 0.000 0.465 840 L N 1.485 122.737 121.223 0.048 0.000 2.977 840 L HA 0.393 4.735 4.340 0.004 0.000 0.175 840 L C 0.910 177.832 176.870 0.087 0.000 1.360 840 L CA -1.146 53.726 54.840 0.055 0.000 1.392 840 L CB -0.175 41.911 42.059 0.044 0.000 2.342 840 L HN 0.745 nan 8.230 nan 0.000 0.524 841 N N 0.833 119.576 118.700 0.071 0.000 2.727 841 N HA -0.182 4.561 4.740 0.004 0.000 0.249 841 N C 0.507 176.064 175.510 0.079 0.000 1.048 841 N CA 1.004 54.096 53.050 0.071 0.000 0.714 841 N CB -1.330 37.205 38.487 0.080 0.000 0.959 841 N HN 0.954 nan 8.380 nan 0.000 0.544 842 G N 1.194 110.041 108.800 0.079 0.000 2.324 842 G HA2 -0.267 3.696 3.960 0.004 0.000 0.292 842 G HA3 -0.267 3.696 3.960 0.004 0.000 0.292 842 G C 0.005 174.975 174.900 0.116 0.000 1.079 842 G CA 0.245 45.395 45.100 0.084 0.000 1.026 842 G HN 0.556 nan 8.290 nan 0.000 0.506 843 D N -1.236 119.266 120.400 0.171 0.000 2.701 843 D HA -0.161 4.481 4.640 0.004 0.000 0.235 843 D C 0.434 176.862 176.300 0.213 0.000 1.155 843 D CA 1.882 56.047 54.000 0.275 0.000 0.649 843 D CB -1.504 39.456 40.800 0.265 0.000 1.050 843 D HN 0.717 nan 8.370 nan 0.000 0.425 844 T N 0.117 114.774 114.554 0.172 0.000 2.841 844 T HA 0.325 4.677 4.350 0.004 0.000 0.285 844 T C -0.105 174.707 174.700 0.188 0.000 0.991 844 T CA -0.521 61.675 62.100 0.160 0.000 0.966 844 T CB 2.290 71.231 68.868 0.122 0.000 0.962 844 T HN 0.006 nan 8.240 nan 0.000 0.438 845 S N 3.828 119.666 115.700 0.230 0.000 2.439 845 S HA 0.452 4.924 4.470 0.004 0.000 0.282 845 S C 0.262 175.012 174.600 0.251 0.000 1.170 845 S CA -0.775 57.618 58.200 0.322 0.000 1.054 845 S CB -0.320 63.174 63.200 0.491 0.000 0.956 845 S HN 0.489 nan 8.310 nan 0.000 0.490 846 L N 4.007 125.352 121.223 0.203 0.000 2.439 846 L HA 0.361 4.703 4.340 0.004 0.000 0.269 846 L C 1.057 177.974 176.870 0.079 0.000 1.179 846 L CA -0.791 54.120 54.840 0.119 0.000 0.828 846 L CB 0.362 42.473 42.059 0.086 0.000 1.106 846 L HN 0.739 nan 8.230 nan 0.000 0.467 847 A N 1.927 124.766 122.820 0.031 0.000 2.565 847 A HA 0.363 4.685 4.320 0.004 0.000 0.237 847 A C 1.187 178.754 177.584 -0.028 0.000 1.053 847 A CA 0.789 52.810 52.037 -0.025 0.000 0.755 847 A CB -0.226 18.764 19.000 -0.017 0.000 0.980 847 A HN 1.138 nan 8.150 nan 0.000 0.506 848 G N 1.369 110.126 108.800 -0.071 0.000 2.232 848 G HA2 -0.184 3.779 3.960 0.004 0.000 0.226 848 G HA3 -0.184 3.779 3.960 0.004 0.000 0.226 848 G C 0.106 175.019 174.900 0.022 0.000 0.996 848 G CA 0.316 45.386 45.100 -0.051 0.000 0.626 848 G HN 0.878 nan 8.290 nan 0.000 0.509 849 E N 0.003 120.219 120.200 0.027 0.000 2.390 849 E HA 0.570 4.922 4.350 0.004 0.000 0.261 849 E C 0.068 176.735 176.600 0.112 0.000 1.076 849 E CA 0.328 56.754 56.400 0.043 0.000 0.905 849 E CB 0.492 30.330 29.700 0.230 0.000 0.984 849 E HN 0.695 nan 8.360 nan 0.000 0.427 850 F N -0.284 119.639 119.950 -0.045 0.000 2.711 850 F HA 0.718 5.247 4.527 0.003 0.000 0.313 850 F C -1.411 174.372 175.800 -0.027 0.000 1.141 850 F CA -1.261 56.746 58.000 0.013 0.000 0.941 850 F CB 1.202 40.071 39.000 -0.217 0.000 1.349 850 F HN 0.349 nan 8.300 nan 0.000 0.464 851 I N 0.750 121.483 120.570 0.272 0.000 2.680 851 I HA 0.789 4.961 4.170 0.004 0.000 0.291 851 I C -0.626 175.407 176.117 -0.139 0.000 1.244 851 I CA -0.172 61.042 61.300 -0.143 0.000 1.042 851 I CB 1.797 39.471 38.000 -0.543 0.000 1.277 851 I HN 1.190 nan 8.210 nan 0.000 0.423 852 G N 6.290 114.913 108.800 -0.294 0.000 2.512 852 G HA2 0.430 4.392 3.960 0.004 0.000 0.186 852 G HA3 0.430 4.392 3.960 0.004 0.000 0.186 852 G C -2.090 172.683 174.900 -0.212 0.000 1.189 852 G CA -0.691 44.247 45.100 -0.270 0.000 0.994 852 G HN 0.550 nan 8.290 nan 0.000 0.506 853 L N 0.970 122.238 121.223 0.075 0.000 2.386 853 L HA 0.477 4.820 4.340 0.004 0.000 0.271 853 L C -1.438 175.549 176.870 0.195 0.000 0.993 853 L CA -0.869 54.033 54.840 0.103 0.000 0.819 853 L CB 2.293 44.447 42.059 0.158 0.000 1.294 853 L HN 0.500 nan 8.230 nan 0.000 0.414 854 D N 2.958 123.443 120.400 0.141 0.000 2.313 854 D HA 0.249 4.891 4.640 0.004 0.000 0.239 854 D C 0.549 176.825 176.300 -0.040 0.000 1.142 854 D CA -0.125 53.912 54.000 0.061 0.000 0.847 854 D CB 1.520 42.396 40.800 0.127 0.000 1.082 854 D HN 0.419 nan 8.370 nan 0.000 0.480 855 L N 3.087 124.230 121.223 -0.133 0.000 2.599 855 L HA 0.200 4.542 4.340 0.004 0.000 0.230 855 L C 1.900 178.717 176.870 -0.089 0.000 1.141 855 L CA 0.462 55.261 54.840 -0.068 0.000 0.877 855 L CB -0.224 41.807 42.059 -0.046 0.000 1.009 855 L HN 0.767 nan 8.230 nan 0.000 0.447 856 G N 1.077 109.793 108.800 -0.141 0.000 2.579 856 G HA2 -0.290 3.672 3.960 0.004 0.000 0.222 856 G HA3 -0.290 3.672 3.960 0.004 0.000 0.222 856 G C 0.348 175.181 174.900 -0.111 0.000 1.201 856 G CA 0.432 45.475 45.100 -0.095 0.000 0.710 856 G HN 0.466 nan 8.290 nan 0.000 0.516 857 K N 0.412 120.743 120.400 -0.115 0.000 2.533 857 K HA 0.660 4.982 4.320 0.004 0.000 0.284 857 K C -0.686 175.852 176.600 -0.103 0.000 1.025 857 K CA -0.599 55.627 56.287 -0.101 0.000 0.900 857 K CB 1.560 34.027 32.500 -0.055 0.000 1.519 857 K HN 0.265 nan 8.250 nan 0.000 0.432 858 E N 2.094 122.248 120.200 -0.077 0.000 2.351 858 E HA 0.157 4.510 4.350 0.004 0.000 0.266 858 E C -0.502 176.078 176.600 -0.034 0.000 1.031 858 E CA -0.403 55.965 56.400 -0.054 0.000 0.911 858 E CB 0.217 29.896 29.700 -0.034 0.000 0.986 858 E HN 0.487 nan 8.360 nan 0.000 0.446 859 I N 0.929 121.484 120.570 -0.024 0.000 3.042 859 I HA 0.501 4.673 4.170 0.004 0.000 0.310 859 I C -0.811 175.304 176.117 -0.004 0.000 1.117 859 I CA -1.498 59.797 61.300 -0.008 0.000 1.003 859 I CB 1.875 39.876 38.000 0.001 0.000 1.228 859 I HN 0.119 nan 8.210 nan 0.000 0.443 860 K N 4.044 124.446 120.400 0.003 0.000 2.285 860 K HA 0.529 4.851 4.320 0.004 0.000 0.286 860 K C -0.833 175.788 176.600 0.035 0.000 1.072 860 K CA -0.203 56.088 56.287 0.007 0.000 0.913 860 K CB 0.926 33.430 32.500 0.006 0.000 1.067 860 K HN 0.561 nan 8.250 nan 0.000 0.479 861 L N 2.906 124.166 121.223 0.061 0.000 2.289 861 L HA 0.261 4.603 4.340 0.004 0.000 0.285 861 L C 1.021 178.018 176.870 0.211 0.000 1.049 861 L CA -0.351 54.574 54.840 0.141 0.000 0.804 861 L CB 1.139 43.339 42.059 0.236 0.000 1.195 861 L HN 0.503 nan 8.230 nan 0.000 0.428 862 D N 2.006 122.459 120.400 0.088 0.000 2.366 862 D HA 0.205 4.848 4.640 0.004 0.000 0.205 862 D C 0.677 176.796 176.300 -0.302 0.000 1.022 862 D CA 0.434 54.440 54.000 0.011 0.000 0.868 862 D CB 1.509 42.298 40.800 -0.018 0.000 0.953 862 D HN 0.743 nan 8.370 nan 0.000 0.514 863 G N 0.707 109.227 108.800 -0.467 0.000 2.451 863 G HA2 0.453 4.415 3.960 0.004 0.000 0.292 863 G HA3 0.453 4.415 3.960 0.004 0.000 0.292 863 G C -1.733 172.872 174.900 -0.491 0.000 1.427 863 G CA -0.784 43.760 45.100 -0.927 0.000 0.792 863 G HN 0.067 nan 8.290 nan 0.000 0.498 864 I N -2.614 117.676 120.570 -0.465 0.000 2.934 864 I HA 0.949 5.122 4.170 0.004 0.000 0.306 864 I C -0.474 175.535 176.117 -0.180 0.000 1.110 864 I CA -1.400 59.754 61.300 -0.243 0.000 1.019 864 I CB 2.638 40.350 38.000 -0.480 0.000 1.227 864 I HN 0.596 nan 8.210 nan 0.000 0.434 865 R N 3.441 123.941 120.500 -0.000 0.000 2.575 865 R HA 0.504 4.847 4.340 0.004 0.000 0.292 865 R C -2.246 174.249 176.300 0.324 0.000 1.246 865 R CA -0.397 55.749 56.100 0.077 0.000 0.973 865 R CB 0.811 31.146 30.300 0.057 0.000 1.187 865 R HN 0.570 nan 8.270 nan 0.000 0.478 866 F N 3.468 123.391 119.950 -0.045 0.000 2.444 866 F HA 0.393 4.921 4.527 0.002 0.000 0.342 866 F C 0.051 175.695 175.800 -0.260 0.000 1.121 866 F CA -1.354 56.507 58.000 -0.231 0.000 0.997 866 F CB 2.134 41.094 39.000 -0.067 0.000 1.130 866 F HN 0.025 nan 8.300 nan 0.000 0.454 867 V N 5.860 125.629 119.914 -0.242 0.000 2.328 867 V HA 0.401 4.523 4.120 0.004 0.000 0.278 867 V C 0.275 176.260 176.094 -0.182 0.000 1.021 867 V CA -0.644 61.562 62.300 -0.156 0.000 0.838 867 V CB 1.025 32.777 31.823 -0.119 0.000 0.999 867 V HN 0.609 nan 8.190 nan 0.000 0.447 868 I N 2.220 122.744 120.570 -0.078 0.000 2.783 868 I HA 1.016 5.189 4.170 0.004 0.000 0.312 868 I C 0.695 176.690 176.117 -0.204 0.000 0.988 868 I CA -0.133 61.131 61.300 -0.059 0.000 1.182 868 I CB 1.470 39.424 38.000 -0.078 0.000 1.368 868 I HN 0.848 nan 8.210 nan 0.000 0.511 869 G N 2.916 111.476 108.800 -0.400 0.000 2.877 869 G HA2 -0.137 3.826 3.960 0.004 0.000 0.279 869 G HA3 -0.137 3.826 3.960 0.004 0.000 0.279 869 G C -0.873 173.867 174.900 -0.267 0.000 1.431 869 G CA 0.141 45.016 45.100 -0.375 0.000 0.883 869 G HN 1.318 nan 8.290 nan 0.000 0.547 870 K N -1.180 119.058 120.400 -0.270 0.000 2.575 870 K HA 0.507 4.829 4.320 0.004 0.000 0.279 870 K C -0.482 175.994 176.600 -0.207 0.000 0.969 870 K CA -0.959 55.206 56.287 -0.204 0.000 0.868 870 K CB 1.101 33.486 32.500 -0.192 0.000 1.457 870 K HN 0.655 nan 8.250 nan 0.000 0.426 871 N N -0.123 118.486 118.700 -0.150 0.000 2.513 871 N HA 0.441 5.183 4.740 0.004 0.000 0.274 871 N C 0.174 175.594 175.510 -0.151 0.000 1.189 871 N CA 0.693 53.662 53.050 -0.134 0.000 0.975 871 N CB 1.151 39.584 38.487 -0.090 0.000 1.157 871 N HN 0.908 nan 8.380 nan 0.000 0.465 872 G N 0.373 109.086 108.800 -0.144 0.000 2.503 872 G HA2 -0.206 3.756 3.960 0.004 0.000 0.235 872 G HA3 -0.206 3.756 3.960 0.004 0.000 0.235 872 G C 0.064 174.831 174.900 -0.222 0.000 1.179 872 G CA -0.512 44.506 45.100 -0.137 0.000 0.944 872 G HN 0.804 nan 8.290 nan 0.000 0.580 873 G N -0.169 108.492 108.800 -0.231 0.000 2.340 873 G HA2 0.558 4.520 3.960 0.004 0.000 0.245 873 G HA3 0.558 4.520 3.960 0.004 0.000 0.245 873 G C 1.550 175.761 174.900 -1.150 0.000 1.294 873 G CA 1.862 46.711 45.100 -0.419 0.000 0.896 873 G HN 2.590 nan 8.290 nan 0.000 0.522 874 G N 0.949 109.045 108.800 -1.175 0.000 2.147 874 G HA2 -0.232 3.730 3.960 0.004 0.000 0.244 874 G HA3 -0.232 3.730 3.960 0.004 0.000 0.244 874 G C 1.513 176.015 174.900 -0.663 0.000 1.005 874 G CA 1.062 45.436 45.100 -1.209 0.000 0.713 874 G HN 1.832 nan 8.290 nan 0.000 0.515 875 S N -1.008 114.427 115.700 -0.443 0.000 2.423 875 S HA 0.096 4.568 4.470 0.004 0.000 0.231 875 S C 1.937 176.391 174.600 -0.242 0.000 1.014 875 S CA 1.752 59.768 58.200 -0.306 0.000 0.965 875 S CB 0.012 63.083 63.200 -0.216 0.000 0.785 875 S HN 0.639 nan 8.310 nan 0.000 0.495 876 S N 1.259 116.831 115.700 -0.213 0.000 2.577 876 S HA 0.232 4.704 4.470 0.004 0.000 0.219 876 S C -0.467 174.036 174.600 -0.162 0.000 0.962 876 S CA -0.317 57.792 58.200 -0.151 0.000 0.921 876 S CB 0.012 63.151 63.200 -0.101 0.000 0.789 876 S HN 0.400 nan 8.310 nan 0.000 0.497 877 D N 3.258 123.517 120.400 -0.235 0.000 2.563 877 D HA 0.325 4.967 4.640 0.004 0.000 0.222 877 D C -0.109 175.975 176.300 -0.360 0.000 1.145 877 D CA 0.257 54.128 54.000 -0.215 0.000 1.001 877 D CB 0.182 40.891 40.800 -0.152 0.000 1.049 877 D HN 0.298 nan 8.370 nan 0.000 0.515 878 K N 0.424 120.649 120.400 -0.292 0.000 2.536 878 K HA 0.324 4.647 4.320 0.004 0.000 0.269 878 K C -0.535 175.991 176.600 -0.125 0.000 0.965 878 K CA -0.979 55.074 56.287 -0.389 0.000 0.860 878 K CB 1.911 34.235 32.500 -0.293 0.000 1.423 878 K HN 0.033 nan 8.250 nan 0.000 0.438 879 W N 1.825 123.083 121.300 -0.069 0.000 2.193 879 W HA 0.065 4.727 4.660 0.003 0.000 0.338 879 W C 0.983 177.639 176.519 0.228 0.000 1.310 879 W CA -0.134 57.267 57.345 0.093 0.000 1.243 879 W CB -0.389 29.144 29.460 0.123 0.000 1.165 879 W HN 0.789 nan 8.180 nan 0.000 0.566 880 N N 1.171 120.137 118.700 0.442 0.000 2.207 880 N HA -0.083 4.659 4.740 0.004 0.000 0.182 880 N C -0.212 175.514 175.510 0.361 0.000 1.020 880 N CA 0.975 54.221 53.050 0.326 0.000 0.858 880 N CB 0.099 38.708 38.487 0.203 0.000 0.991 880 N HN 0.143 nan 8.380 nan 0.000 0.427 881 K N 0.323 120.948 120.400 0.375 0.000 2.471 881 K HA 0.357 4.679 4.320 0.004 0.000 0.252 881 K C -1.526 175.260 176.600 0.311 0.000 0.938 881 K CA -0.543 55.878 56.287 0.224 0.000 0.796 881 K CB 1.667 34.234 32.500 0.111 0.000 1.161 881 K HN 0.031 nan 8.250 nan 0.000 0.425 882 F N -0.410 119.637 119.950 0.161 0.000 2.779 882 F HA 0.605 5.133 4.527 0.003 0.000 0.316 882 F C -1.670 174.281 175.800 0.251 0.000 1.164 882 F CA -1.295 56.762 58.000 0.095 0.000 0.924 882 F CB 1.193 40.278 39.000 0.142 0.000 1.348 882 F HN 0.285 nan 8.300 nan 0.000 0.467 883 K N 1.103 121.735 120.400 0.387 0.000 2.469 883 K HA 0.746 5.069 4.320 0.004 0.000 0.254 883 K C -2.262 174.593 176.600 0.425 0.000 0.939 883 K CA -0.973 55.511 56.287 0.327 0.000 0.812 883 K CB 2.793 35.368 32.500 0.126 0.000 1.301 883 K HN 0.855 nan 8.250 nan 0.000 0.433 884 L N 2.154 123.655 121.223 0.463 0.000 2.275 884 L HA 0.378 4.721 4.340 0.004 0.000 0.288 884 L C -0.885 176.161 176.870 0.294 0.000 1.046 884 L CA 0.573 55.667 54.840 0.424 0.000 0.805 884 L CB 0.772 43.117 42.059 0.477 0.000 1.193 884 L HN 0.898 nan 8.230 nan 0.000 0.426 885 E N 3.865 124.245 120.200 0.299 0.000 2.413 885 E HA 0.532 4.884 4.350 0.004 0.000 0.277 885 E C -1.804 175.107 176.600 0.519 0.000 0.958 885 E CA -0.901 55.675 56.400 0.295 0.000 0.779 885 E CB 1.626 31.417 29.700 0.152 0.000 1.278 885 E HN 0.526 nan 8.360 nan 0.000 0.456 886 Y N -0.814 119.733 120.300 0.412 0.000 2.605 886 Y HA 0.862 5.416 4.550 0.007 0.000 0.343 886 Y C -0.841 175.128 175.900 0.115 0.000 1.036 886 Y CA -0.985 57.332 58.100 0.362 0.000 1.065 886 Y CB 2.309 40.850 38.460 0.136 0.000 1.288 886 Y HN 0.606 nan 8.280 nan 0.000 0.481 887 S N 0.805 116.481 115.700 -0.040 0.000 2.596 887 S HA 0.529 5.002 4.470 0.004 0.000 0.270 887 S C -0.923 173.624 174.600 -0.088 0.000 1.155 887 S CA -0.569 57.337 58.200 -0.489 0.000 0.827 887 S CB 1.448 63.645 63.200 -1.672 0.000 1.130 887 S HN 0.693 nan 8.310 nan 0.000 0.467 888 L N 2.094 123.242 121.223 -0.126 0.000 2.470 888 L HA 0.384 4.726 4.340 0.004 0.000 0.219 888 L C 1.135 178.039 176.870 0.057 0.000 1.071 888 L CA 1.214 56.051 54.840 -0.004 0.000 0.850 888 L CB -0.251 41.791 42.059 -0.027 0.000 1.040 888 L HN 0.846 nan 8.230 nan 0.000 0.475 889 D N -4.319 116.022 120.400 -0.099 0.000 2.520 889 D HA 0.055 4.697 4.640 0.004 0.000 0.223 889 D C 0.620 176.744 176.300 -0.293 0.000 1.186 889 D CA -0.109 53.836 54.000 -0.093 0.000 0.821 889 D CB -0.307 40.420 40.800 -0.121 0.000 1.072 889 D HN 0.002 nan 8.370 nan 0.000 0.518 890 N N 0.333 118.620 118.700 -0.688 0.000 2.741 890 N HA -0.214 4.528 4.740 0.004 0.000 0.251 890 N C 0.182 175.492 175.510 -0.333 0.000 1.112 890 N CA 1.480 54.056 53.050 -0.790 0.000 0.750 890 N CB -0.877 37.071 38.487 -0.898 0.000 1.119 890 N HN 0.618 nan 8.380 nan 0.000 0.561 891 E N -2.474 117.504 120.200 -0.370 0.000 2.475 891 E HA 0.248 4.600 4.350 0.004 0.000 0.205 891 E C -0.499 176.007 176.600 -0.157 0.000 0.822 891 E CA 0.056 56.367 56.400 -0.148 0.000 1.240 891 E CB 0.481 30.110 29.700 -0.119 0.000 1.222 891 E HN 0.139 nan 8.360 nan 0.000 0.581 892 S N 0.542 116.004 115.700 -0.396 0.000 2.482 892 S HA 0.462 4.935 4.470 0.004 0.000 0.303 892 S C -1.401 172.853 174.600 -0.576 0.000 1.091 892 S CA -0.674 57.349 58.200 -0.295 0.000 1.057 892 S CB 0.907 63.990 63.200 -0.196 0.000 1.031 892 S HN 0.116 nan 8.310 nan 0.000 0.485 893 W N 0.872 122.069 121.300 -0.172 0.000 2.844 893 W HA 0.526 5.188 4.660 0.003 0.000 0.340 893 W C -0.369 175.979 176.519 -0.286 0.000 1.093 893 W CA -0.572 56.638 57.345 -0.225 0.000 1.212 893 W CB 1.593 30.945 29.460 -0.180 0.000 1.422 893 W HN 0.357 nan 8.180 nan 0.000 0.515 894 T N 1.520 115.910 114.554 -0.274 0.000 2.807 894 T HA 0.422 4.775 4.350 0.004 0.000 0.279 894 T C -0.327 174.240 174.700 -0.222 0.000 0.993 894 T CA -0.650 61.228 62.100 -0.370 0.000 0.970 894 T CB 1.257 69.681 68.868 -0.740 0.000 0.950 894 T HN 0.175 nan 8.240 nan 0.000 0.441 895 T N 3.365 117.882 114.554 -0.061 0.000 2.817 895 T HA 0.352 4.704 4.350 0.004 0.000 0.293 895 T C 1.414 176.147 174.700 0.056 0.000 0.964 895 T CA -0.440 61.675 62.100 0.026 0.000 1.085 895 T CB 0.531 69.407 68.868 0.014 0.000 0.921 895 T HN 0.454 nan 8.240 nan 0.000 0.502 896 I N 1.602 122.242 120.570 0.116 0.000 2.628 896 I HA 0.253 4.426 4.170 0.004 0.000 0.255 896 I C 1.004 177.143 176.117 0.037 0.000 1.119 896 I CA 0.530 61.885 61.300 0.092 0.000 1.448 896 I CB 0.257 38.310 38.000 0.089 0.000 1.133 896 I HN 0.386 nan 8.210 nan 0.000 0.438 897 K N 1.144 121.561 120.400 0.028 0.000 2.557 897 K HA 0.277 4.599 4.320 0.004 0.000 0.257 897 K C -1.276 175.202 176.600 -0.204 0.000 0.933 897 K CA -0.530 55.679 56.287 -0.130 0.000 0.820 897 K CB 2.235 34.620 32.500 -0.192 0.000 1.330 897 K HN -0.056 nan 8.250 nan 0.000 0.432 898 E N 3.162 123.179 120.200 -0.306 0.000 2.191 898 E HA 0.311 4.663 4.350 0.004 0.000 0.274 898 E C -1.542 174.764 176.600 -0.490 0.000 0.948 898 E CA -0.637 55.610 56.400 -0.256 0.000 0.802 898 E CB 0.871 30.493 29.700 -0.129 0.000 1.137 898 E HN 0.450 nan 8.360 nan 0.000 0.397 899 Y N 1.864 121.967 120.300 -0.329 0.000 2.409 899 Y HA 0.286 4.838 4.550 0.003 0.000 0.343 899 Y C -0.336 175.345 175.900 -0.364 0.000 0.973 899 Y CA -1.033 56.799 58.100 -0.446 0.000 1.064 899 Y CB 1.791 39.667 38.460 -0.973 0.000 1.207 899 Y HN 0.421 nan 8.280 nan 0.000 0.452 900 D N 2.861 123.232 120.400 -0.048 0.000 2.440 900 D HA 0.248 4.890 4.640 0.004 0.000 0.239 900 D C -0.366 175.973 176.300 0.065 0.000 1.084 900 D CA -0.499 53.507 54.000 0.011 0.000 0.843 900 D CB 1.087 41.895 40.800 0.014 0.000 1.097 900 D HN 0.501 nan 8.370 nan 0.000 0.531 901 K N 2.590 123.069 120.400 0.132 0.000 2.537 901 K HA 0.122 4.444 4.320 0.004 0.000 0.206 901 K C 1.193 177.883 176.600 0.149 0.000 1.041 901 K CA -0.150 56.241 56.287 0.173 0.000 1.090 901 K CB 0.654 33.334 32.500 0.300 0.000 0.833 901 K HN 0.359 nan 8.250 nan 0.000 0.493 902 T N 0.338 114.965 114.554 0.121 0.000 2.721 902 T HA -0.166 4.186 4.350 0.004 0.000 0.268 902 T C 1.632 176.374 174.700 0.071 0.000 1.038 902 T CA 1.987 64.146 62.100 0.098 0.000 1.145 902 T CB 0.035 68.949 68.868 0.077 0.000 0.858 902 T HN 0.470 nan 8.240 nan 0.000 0.459 903 G N 0.256 109.093 108.800 0.061 0.000 3.393 903 G HA2 0.540 4.502 3.960 0.004 0.000 0.255 903 G HA3 0.540 4.502 3.960 0.004 0.000 0.255 903 G C 0.324 175.248 174.900 0.040 0.000 1.097 903 G CA 0.113 45.238 45.100 0.042 0.000 0.780 903 G HN 0.673 nan 8.290 nan 0.000 0.540 904 A N 1.302 124.155 122.820 0.055 0.000 2.483 904 A HA 0.550 4.872 4.320 0.004 0.000 0.238 904 A C -1.640 175.958 177.584 0.024 0.000 1.070 904 A CA -0.725 51.343 52.037 0.051 0.000 0.770 904 A CB -0.004 19.044 19.000 0.080 0.000 1.008 904 A HN 0.213 nan 8.150 nan 0.000 0.497 905 P HA 0.291 nan 4.420 nan 0.000 0.266 905 P C 0.164 177.450 177.300 -0.024 0.000 1.193 905 P CA 0.331 63.428 63.100 -0.006 0.000 0.770 905 P CB 0.328 32.024 31.700 -0.007 0.000 0.836 906 A N 1.768 124.563 122.820 -0.042 0.000 2.429 906 A HA 0.528 4.850 4.320 0.004 0.000 0.242 906 A C 0.925 178.459 177.584 -0.083 0.000 1.088 906 A CA 0.890 52.883 52.037 -0.074 0.000 0.784 906 A CB -0.934 18.016 19.000 -0.083 0.000 1.038 906 A HN 0.948 nan 8.150 nan 0.000 0.501 907 G N 0.058 108.785 108.800 -0.121 0.000 2.526 907 G HA2 -0.064 3.898 3.960 0.004 0.000 0.250 907 G HA3 -0.064 3.898 3.960 0.004 0.000 0.250 907 G C -0.436 174.389 174.900 -0.125 0.000 1.289 907 G CA -0.225 44.800 45.100 -0.125 0.000 0.947 907 G HN 0.896 nan 8.290 nan 0.000 0.517 908 K N 0.423 120.758 120.400 -0.108 0.000 2.485 908 K HA 0.326 4.648 4.320 0.004 0.000 0.277 908 K C -0.765 175.796 176.600 -0.065 0.000 0.990 908 K CA 0.580 56.811 56.287 -0.094 0.000 0.994 908 K CB 0.566 33.022 32.500 -0.073 0.000 0.906 908 K HN 0.566 nan 8.250 nan 0.000 0.488 909 D N 2.172 122.538 120.400 -0.057 0.000 2.686 909 D HA 0.129 4.772 4.640 0.004 0.000 0.249 909 D C -1.210 175.090 176.300 -0.001 0.000 1.260 909 D CA -0.614 53.378 54.000 -0.014 0.000 0.910 909 D CB 1.378 42.182 40.800 0.007 0.000 1.323 909 D HN 0.061 nan 8.370 nan 0.000 0.561 910 V N 5.212 125.133 119.914 0.011 0.000 2.387 910 V HA 0.202 4.325 4.120 0.004 0.000 0.260 910 V C 0.459 176.584 176.094 0.051 0.000 1.054 910 V CA -0.411 61.901 62.300 0.020 0.000 0.967 910 V CB 0.407 32.238 31.823 0.014 0.000 1.036 910 V HN 0.465 nan 8.190 nan 0.000 0.481 911 I N 5.022 125.631 120.570 0.066 0.000 2.269 911 I HA 0.376 4.548 4.170 0.004 0.000 0.293 911 I C 0.398 176.548 176.117 0.055 0.000 1.106 911 I CA 0.243 61.595 61.300 0.087 0.000 1.248 911 I CB 0.443 38.494 38.000 0.085 0.000 1.444 911 I HN 0.724 nan 8.210 nan 0.000 0.497 912 E N 6.021 126.251 120.200 0.049 0.000 2.191 912 E HA 0.402 4.754 4.350 0.004 0.000 0.263 912 E C -0.999 175.595 176.600 -0.009 0.000 0.881 912 E CA -0.475 55.921 56.400 -0.006 0.000 0.757 912 E CB 1.512 31.209 29.700 -0.004 0.000 1.147 912 E HN 0.368 nan 8.360 nan 0.000 0.414 913 E N 2.230 122.376 120.200 -0.090 0.000 2.248 913 E HA 0.339 4.691 4.350 0.004 0.000 0.267 913 E C -1.235 175.152 176.600 -0.355 0.000 0.877 913 E CA -0.748 55.591 56.400 -0.102 0.000 0.759 913 E CB 2.218 31.954 29.700 0.060 0.000 1.182 913 E HN 0.268 nan 8.360 nan 0.000 0.418 914 S N 1.832 117.384 115.700 -0.247 0.000 2.451 914 S HA 0.548 5.020 4.470 0.004 0.000 0.301 914 S C -0.626 173.892 174.600 -0.136 0.000 1.116 914 S CA -0.613 57.400 58.200 -0.311 0.000 1.093 914 S CB 0.287 63.407 63.200 -0.132 0.000 1.017 914 S HN 0.272 nan 8.310 nan 0.000 0.482 915 F N 2.941 122.881 119.950 -0.017 0.000 2.361 915 F HA 0.241 4.771 4.527 0.006 0.000 0.364 915 F C 1.686 177.474 175.800 -0.020 0.000 1.120 915 F CA -0.882 57.104 58.000 -0.023 0.000 1.102 915 F CB 0.755 39.727 39.000 -0.048 0.000 1.183 915 F HN 0.725 nan 8.300 nan 0.000 0.476 916 E N 1.013 121.310 120.200 0.161 0.000 2.055 916 E HA -0.178 4.174 4.350 0.004 0.000 0.209 916 E C 0.066 176.711 176.600 0.075 0.000 1.036 916 E CA 1.314 57.765 56.400 0.085 0.000 0.849 916 E CB -0.635 29.103 29.700 0.063 0.000 0.767 916 E HN 0.419 nan 8.360 nan 0.000 0.461 917 T N 2.965 117.562 114.554 0.072 0.000 2.799 917 T HA 0.313 4.665 4.350 0.004 0.000 0.286 917 T C -2.474 172.261 174.700 0.058 0.000 0.973 917 T CA -1.613 60.515 62.100 0.046 0.000 1.035 917 T CB 1.494 70.373 68.868 0.019 0.000 0.932 917 T HN -0.028 nan 8.240 nan 0.000 0.469 918 P HA 0.115 nan 4.420 nan 0.000 0.261 918 P C -0.573 176.711 177.300 -0.026 0.000 1.173 918 P CA 0.137 63.267 63.100 0.051 0.000 0.760 918 P CB 0.188 31.906 31.700 0.029 0.000 0.783 919 I N 2.112 122.634 120.570 -0.081 0.000 2.353 919 I HA 0.108 4.280 4.170 0.004 0.000 0.293 919 I C 0.423 176.407 176.117 -0.221 0.000 0.992 919 I CA -0.176 60.937 61.300 -0.312 0.000 1.268 919 I CB 1.024 38.571 38.000 -0.755 0.000 1.387 919 I HN 0.193 nan 8.210 nan 0.000 0.478 920 S N 5.787 121.381 115.700 -0.176 0.000 2.416 920 S HA 0.664 5.136 4.470 0.004 0.000 0.287 920 S C -0.109 174.456 174.600 -0.057 0.000 1.139 920 S CA -0.550 57.604 58.200 -0.077 0.000 1.058 920 S CB 0.718 63.903 63.200 -0.025 0.000 0.967 920 S HN 0.698 nan 8.310 nan 0.000 0.495 921 A N 2.931 125.730 122.820 -0.034 0.000 2.515 921 A HA 0.630 4.953 4.320 0.004 0.000 0.298 921 A C 0.373 177.956 177.584 -0.002 0.000 1.059 921 A CA -0.766 51.295 52.037 0.041 0.000 0.698 921 A CB 1.413 20.451 19.000 0.062 0.000 1.289 921 A HN 0.694 nan 8.150 nan 0.000 0.404 922 K N -0.074 120.299 120.400 -0.045 0.000 2.335 922 K HA 0.250 4.572 4.320 0.004 0.000 0.195 922 K C -0.995 175.345 176.600 -0.434 0.000 1.058 922 K CA 0.712 56.837 56.287 -0.270 0.000 0.988 922 K CB 0.198 32.458 32.500 -0.400 0.000 0.880 922 K HN 0.692 nan 8.250 nan 0.000 0.513 923 Y N 0.121 120.463 120.300 0.070 0.000 2.442 923 Y HA 0.488 5.042 4.550 0.006 0.000 0.344 923 Y C -0.786 175.314 175.900 0.334 0.000 0.976 923 Y CA -1.123 57.083 58.100 0.177 0.000 1.040 923 Y CB 1.927 40.482 38.460 0.160 0.000 1.228 923 Y HN -0.138 nan 8.280 nan 0.000 0.451 924 I N 4.514 125.414 120.570 0.550 0.000 2.607 924 I HA 0.658 4.831 4.170 0.004 0.000 0.290 924 I C -1.317 175.165 176.117 0.608 0.000 1.129 924 I CA -0.548 61.103 61.300 0.585 0.000 1.042 924 I CB 1.382 39.672 38.000 0.482 0.000 1.242 924 I HN 0.900 nan 8.210 nan 0.000 0.421 925 R N 6.257 127.088 120.500 0.551 0.000 2.733 925 R HA 0.603 4.946 4.340 0.004 0.000 0.272 925 R C -2.246 174.342 176.300 0.479 0.000 1.029 925 R CA -1.065 55.329 56.100 0.490 0.000 0.888 925 R CB 1.365 31.781 30.300 0.194 0.000 1.251 925 R HN 0.526 nan 8.270 nan 0.000 0.464 926 L N 1.127 122.673 121.223 0.538 0.000 2.309 926 L HA 0.527 4.869 4.340 0.004 0.000 0.282 926 L C -0.581 176.484 176.870 0.324 0.000 1.036 926 L CA -0.631 54.532 54.840 0.539 0.000 0.806 926 L CB 2.212 44.716 42.059 0.742 0.000 1.220 926 L HN 0.712 nan 8.230 nan 0.000 0.429 927 T N 1.396 116.008 114.554 0.097 0.000 2.881 927 T HA 0.225 4.577 4.350 0.004 0.000 0.290 927 T C -0.344 174.093 174.700 -0.438 0.000 1.000 927 T CA -0.677 61.306 62.100 -0.194 0.000 0.978 927 T CB 1.498 70.260 68.868 -0.177 0.000 0.997 927 T HN 0.409 nan 8.240 nan 0.000 0.443 928 N N 2.096 120.252 118.700 -0.906 0.000 2.492 928 N HA 0.174 4.917 4.740 0.004 0.000 0.260 928 N C 0.592 175.909 175.510 -0.323 0.000 1.215 928 N CA 0.115 52.619 53.050 -0.909 0.000 0.923 928 N CB 0.537 38.420 38.487 -1.007 0.000 1.092 928 N HN 0.618 nan 8.380 nan 0.000 0.448 929 M N 0.678 120.181 119.600 -0.161 0.000 2.308 929 M HA 0.197 4.679 4.480 0.004 0.000 0.269 929 M C -0.149 176.136 176.300 -0.026 0.000 1.040 929 M CA 0.169 55.432 55.300 -0.062 0.000 1.024 929 M CB 0.423 33.016 32.600 -0.013 0.000 1.465 929 M HN 0.556 nan 8.290 nan 0.000 0.517 930 E N 0.603 120.794 120.200 -0.015 0.000 2.347 930 E HA 0.219 4.572 4.350 0.004 0.000 0.285 930 E C -1.298 175.336 176.600 0.056 0.000 0.925 930 E CA -0.610 55.808 56.400 0.029 0.000 0.779 930 E CB 1.454 31.186 29.700 0.055 0.000 1.233 930 E HN 0.036 nan 8.360 nan 0.000 0.414 931 N N 2.607 121.344 118.700 0.062 0.000 2.353 931 N HA 0.123 4.865 4.740 0.004 0.000 0.248 931 N C -0.561 175.020 175.510 0.119 0.000 1.240 931 N CA 0.680 53.785 53.050 0.092 0.000 0.862 931 N CB 0.369 38.902 38.487 0.076 0.000 1.086 931 N HN 0.496 nan 8.380 nan 0.000 0.453 932 I N 1.250 121.915 120.570 0.159 0.000 2.607 932 I HA 0.170 4.342 4.170 0.004 0.000 0.290 932 I C -0.625 175.580 176.117 0.146 0.000 1.129 932 I CA -0.742 60.654 61.300 0.159 0.000 1.042 932 I CB 1.482 39.613 38.000 0.218 0.000 1.242 932 I HN 0.311 nan 8.210 nan 0.000 0.421 933 N N 7.478 126.240 118.700 0.104 0.000 3.193 933 N HA 0.211 4.954 4.740 0.004 0.000 0.312 933 N C -1.313 174.242 175.510 0.074 0.000 1.261 933 N CA 0.323 53.426 53.050 0.088 0.000 1.208 933 N CB -0.061 38.458 38.487 0.054 0.000 1.471 933 N HN 0.469 nan 8.380 nan 0.000 0.548 934 K N 0.383 120.853 120.400 0.115 0.000 2.508 934 K HA 0.280 4.603 4.320 0.004 0.000 0.260 934 K C -0.606 176.135 176.600 0.235 0.000 0.949 934 K CA -0.834 55.514 56.287 0.102 0.000 0.834 934 K CB 1.274 33.803 32.500 0.050 0.000 1.365 934 K HN 0.027 nan 8.250 nan 0.000 0.437 935 W N 1.659 122.941 121.300 -0.031 0.000 1.777 935 W HA 0.380 5.043 4.660 0.004 0.000 0.376 935 W C 0.046 176.486 176.519 -0.132 0.000 1.628 935 W CA -0.444 56.871 57.345 -0.049 0.000 1.760 935 W CB -0.048 29.443 29.460 0.052 0.000 1.367 935 W HN 0.277 nan 8.180 nan 0.000 0.722 936 L N 1.051 122.306 121.223 0.053 0.000 2.436 936 L HA 0.410 4.752 4.340 0.004 0.000 0.268 936 L C -0.132 176.580 176.870 -0.263 0.000 0.974 936 L CA -0.851 53.777 54.840 -0.353 0.000 0.826 936 L CB 1.912 43.535 42.059 -0.727 0.000 1.291 936 L HN 0.333 nan 8.230 nan 0.000 0.406 937 T N -1.145 113.050 114.554 -0.597 0.000 2.855 937 T HA 0.813 5.165 4.350 0.004 0.000 0.281 937 T C -0.679 173.525 174.700 -0.827 0.000 1.007 937 T CA -0.551 61.239 62.100 -0.517 0.000 1.009 937 T CB 1.474 70.014 68.868 -0.548 0.000 0.983 937 T HN 0.213 nan 8.240 nan 0.000 0.455 938 F N -0.062 119.853 119.950 -0.060 0.000 2.629 938 F HA 0.622 5.152 4.527 0.004 0.000 0.316 938 F C 1.029 176.824 175.800 -0.008 0.000 1.081 938 F CA -1.058 56.938 58.000 -0.006 0.000 0.954 938 F CB 2.551 41.702 39.000 0.251 0.000 1.337 938 F HN 0.636 nan 8.300 nan 0.000 0.474 939 S N -0.674 115.108 115.700 0.136 0.000 2.818 939 S HA 0.210 4.682 4.470 0.004 0.000 0.251 939 S C -0.737 173.870 174.600 0.012 0.000 1.083 939 S CA -0.038 58.183 58.200 0.035 0.000 0.871 939 S CB 1.031 64.207 63.200 -0.040 0.000 0.831 939 S HN 0.613 nan 8.310 nan 0.000 0.470 940 E N -0.413 119.683 120.200 -0.174 0.000 2.400 940 E HA 0.534 4.886 4.350 0.004 0.000 0.285 940 E C -2.302 173.967 176.600 -0.552 0.000 1.005 940 E CA -0.402 55.908 56.400 -0.149 0.000 0.816 940 E CB 0.949 30.606 29.700 -0.072 0.000 1.220 940 E HN 0.093 nan 8.360 nan 0.000 0.426 941 F N 1.959 121.890 119.950 -0.033 0.000 2.579 941 F HA 0.846 5.374 4.527 0.002 0.000 0.325 941 F C -0.068 175.775 175.800 0.072 0.000 1.162 941 F CA -0.571 57.353 58.000 -0.126 0.000 0.946 941 F CB 2.235 40.946 39.000 -0.482 0.000 1.211 941 F HN 0.499 nan 8.300 nan 0.000 0.447 942 A N 3.847 126.903 122.820 0.394 0.000 2.498 942 A HA 0.945 5.268 4.320 0.004 0.000 0.298 942 A C -1.022 176.773 177.584 0.351 0.000 1.075 942 A CA -0.773 51.443 52.037 0.298 0.000 0.714 942 A CB 1.626 20.732 19.000 0.176 0.000 1.299 942 A HN 0.803 nan 8.150 nan 0.000 0.407 943 I N -1.506 119.202 120.570 0.230 0.000 2.910 943 I HA 0.882 5.055 4.170 0.004 0.000 0.310 943 I C -1.128 175.032 176.117 0.071 0.000 1.043 943 I CA -1.212 60.184 61.300 0.161 0.000 1.053 943 I CB 2.112 40.218 38.000 0.178 0.000 1.242 943 I HN 0.236 nan 8.210 nan 0.000 0.452 944 V N 2.743 122.664 119.914 0.013 0.000 2.378 944 V HA 0.545 4.667 4.120 0.004 0.000 0.288 944 V C -0.279 175.814 176.094 -0.002 0.000 1.016 944 V CA -0.188 62.102 62.300 -0.016 0.000 0.840 944 V CB 1.195 32.973 31.823 -0.074 0.000 0.994 944 V HN 0.808 nan 8.190 nan 0.000 0.431 945 S N 2.643 118.352 115.700 0.014 0.000 2.720 945 S HA 0.332 4.804 4.470 0.004 0.000 0.278 945 S C 0.292 174.901 174.600 0.015 0.000 1.172 945 S CA -0.650 57.563 58.200 0.022 0.000 1.019 945 S CB 1.429 64.651 63.200 0.036 0.000 1.049 945 S HN 0.743 nan 8.310 nan 0.000 0.483 946 D N 2.481 122.887 120.400 0.011 0.000 2.123 946 D HA -0.074 4.568 4.640 0.004 0.000 0.196 946 D C 1.080 177.386 176.300 0.010 0.000 0.992 946 D CA 1.089 55.095 54.000 0.009 0.000 0.833 946 D CB -0.188 40.617 40.800 0.007 0.000 0.954 946 D HN 0.821 nan 8.370 nan 0.000 0.455 947 E N 0.000 120.207 120.200 0.011 0.000 2.725 947 E HA 0.000 4.352 4.350 0.004 0.000 0.291 947 E CA 0.000 56.406 56.400 0.009 0.000 0.976 947 E CB 0.000 29.705 29.700 0.009 0.000 0.812 947 E HN 0.000 nan 8.360 nan 0.000 0.440