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 3lrn_1_B DATA FIRST_RESID 803 DATA SEQUENCE KENKKLLCRK CKALACYTAD VRVIEESHYT 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 0.000 176.675 176.600 0.124 0.000 0.988 803 K CA 0.000 56.364 56.287 0.129 0.000 0.838 803 K CB 0.000 32.547 32.500 0.079 0.000 1.064 804 E N 0.863 121.136 120.200 0.123 0.000 2.605 804 E HA 0.126 4.478 4.350 0.003 0.000 0.255 804 E C 0.009 176.692 176.600 0.138 0.000 1.369 804 E CA -0.570 55.897 56.400 0.111 0.000 1.017 804 E CB 0.332 30.088 29.700 0.095 0.000 1.086 804 E HN -0.144 nan 8.360 nan 0.000 0.605 805 N N 0.620 119.398 118.700 0.130 0.000 2.430 805 N HA 0.080 4.821 4.740 0.003 0.000 0.265 805 N C -1.258 174.345 175.510 0.155 0.000 1.100 805 N CA -0.265 52.882 53.050 0.160 0.000 0.961 805 N CB 0.501 39.087 38.487 0.165 0.000 1.075 805 N HN 0.294 nan 8.380 nan 0.000 0.478 806 K N 2.418 122.894 120.400 0.126 0.000 2.238 806 K HA 0.440 4.762 4.320 0.003 0.000 0.239 806 K C -0.391 176.172 176.600 -0.063 0.000 0.987 806 K CA -0.726 55.589 56.287 0.046 0.000 0.857 806 K CB 1.625 34.152 32.500 0.044 0.000 1.154 806 K HN 0.411 nan 8.250 nan 0.000 0.439 807 K N 1.006 121.289 120.400 -0.194 0.000 2.138 807 K HA 0.399 4.721 4.320 0.003 0.000 0.263 807 K C -0.709 175.721 176.600 -0.284 0.000 0.965 807 K CA -0.914 55.120 56.287 -0.422 0.000 0.868 807 K CB 0.945 33.178 32.500 -0.444 0.000 1.083 807 K HN 0.160 nan 8.250 nan 0.000 0.443 808 L N 3.667 124.706 121.223 -0.307 0.000 2.295 808 L HA 0.476 4.818 4.340 0.003 0.000 0.285 808 L C -0.688 176.101 176.870 -0.135 0.000 1.035 808 L CA -0.158 54.522 54.840 -0.267 0.000 0.806 808 L CB 1.090 42.861 42.059 -0.481 0.000 1.214 808 L HN 0.411 nan 8.230 nan 0.000 0.426 809 L N 2.183 123.403 121.223 -0.005 0.000 2.381 809 L HA 0.432 4.774 4.340 0.003 0.000 0.268 809 L C -0.329 176.633 176.870 0.155 0.000 0.997 809 L CA -0.816 54.071 54.840 0.080 0.000 0.818 809 L CB 2.059 44.124 42.059 0.010 0.000 1.310 809 L HN 0.624 nan 8.230 nan 0.000 0.416 810 C N 2.494 121.887 119.300 0.155 0.000 2.519 810 C HA -0.010 4.452 4.460 0.003 0.000 0.402 810 C C 2.036 177.005 174.990 -0.035 0.000 1.475 810 C CA -0.112 58.933 59.018 0.044 0.000 1.504 810 C CB -0.410 27.621 27.740 0.485 0.000 2.454 810 C HN 0.965 nan 8.230 nan 0.000 0.615 811 R N 3.530 123.924 120.500 -0.176 0.000 2.159 811 R HA -0.148 4.194 4.340 0.003 0.000 0.237 811 R C 2.240 178.411 176.300 -0.216 0.000 1.131 811 R CA 2.232 58.224 56.100 -0.180 0.000 0.982 811 R CB -0.160 30.021 30.300 -0.198 0.000 0.868 811 R HN 0.895 nan 8.270 nan 0.000 0.453 812 K N -0.599 119.615 120.400 -0.310 0.000 2.099 812 K HA -0.080 4.242 4.320 0.003 0.000 0.203 812 K C 1.854 178.388 176.600 -0.110 0.000 1.047 812 K CA 1.326 57.437 56.287 -0.294 0.000 0.963 812 K CB 0.043 32.254 32.500 -0.483 0.000 0.759 812 K HN 0.450 nan 8.250 nan 0.000 0.451 813 C N -0.004 119.284 119.300 -0.020 0.000 2.912 813 C HA 0.413 4.875 4.460 0.003 0.000 0.274 813 C C 0.386 175.399 174.990 0.039 0.000 1.248 813 C CA -0.379 58.653 59.018 0.023 0.000 1.694 813 C CB 0.360 28.138 27.740 0.063 0.000 2.024 813 C HN 0.453 nan 8.230 nan 0.000 0.605 814 K N -0.174 120.252 120.400 0.043 0.000 3.548 814 K HA -0.142 4.180 4.320 0.003 0.000 0.296 814 K C 0.469 177.116 176.600 0.078 0.000 1.324 814 K CA 1.218 57.528 56.287 0.039 0.000 0.976 814 K CB -2.593 29.914 32.500 0.011 0.000 1.294 814 K HN 0.995 nan 8.250 nan 0.000 0.464 815 A N 1.194 124.097 122.820 0.138 0.000 2.466 815 A HA 0.325 4.647 4.320 0.003 0.000 0.238 815 A C 0.506 178.209 177.584 0.198 0.000 1.074 815 A CA -0.149 51.995 52.037 0.179 0.000 0.774 815 A CB 0.228 19.374 19.000 0.244 0.000 1.015 815 A HN 0.287 nan 8.150 nan 0.000 0.498 816 L N 2.035 123.361 121.223 0.171 0.000 2.367 816 L HA 0.493 4.835 4.340 0.003 0.000 0.275 816 L C 0.856 177.881 176.870 0.259 0.000 1.129 816 L CA 1.104 56.026 54.840 0.137 0.000 0.839 816 L CB 0.763 42.884 42.059 0.103 0.000 1.133 816 L HN 0.797 nan 8.230 nan 0.000 0.453 817 A N 4.462 127.409 122.820 0.210 0.000 2.010 817 A HA 0.448 4.770 4.320 0.003 0.000 0.210 817 A C 0.691 178.443 177.584 0.281 0.000 1.479 817 A CA 0.744 52.989 52.037 0.345 0.000 0.748 817 A CB -0.390 18.646 19.000 0.060 0.000 1.125 817 A HN 0.984 nan 8.150 nan 0.000 0.522 818 C N -4.793 114.506 119.300 -0.001 0.000 3.266 818 C HA 0.808 5.270 4.460 0.003 0.000 0.369 818 C C -1.345 173.573 174.990 -0.120 0.000 1.580 818 C CA -1.431 57.603 59.018 0.025 0.000 1.165 818 C CB -0.124 27.546 27.740 -0.117 0.000 1.835 818 C HN 0.458 nan 8.230 nan 0.000 0.433 819 Y N 0.381 120.653 120.300 -0.047 0.000 2.567 819 Y HA 0.539 5.091 4.550 0.003 0.000 0.333 819 Y C 1.981 177.858 175.900 -0.038 0.000 1.106 819 Y CA 0.295 58.378 58.100 -0.028 0.000 1.157 819 Y CB 1.735 40.203 38.460 0.013 0.000 1.277 819 Y HN 0.899 nan 8.280 nan 0.000 0.490 820 T N -2.766 111.871 114.554 0.138 0.000 2.995 820 T HA -0.079 4.273 4.350 0.003 0.000 0.269 820 T C 1.816 176.641 174.700 0.209 0.000 1.091 820 T CA 0.959 63.136 62.100 0.128 0.000 1.128 820 T CB -0.351 68.564 68.868 0.078 0.000 0.891 820 T HN 0.652 nan 8.240 nan 0.000 0.492 821 A N 2.095 125.024 122.820 0.181 0.000 2.015 821 A HA -0.054 4.268 4.320 0.003 0.000 0.219 821 A C 2.061 179.696 177.584 0.084 0.000 1.163 821 A CA 1.399 53.507 52.037 0.118 0.000 0.646 821 A CB -0.473 18.574 19.000 0.079 0.000 0.806 821 A HN 0.467 nan 8.150 nan 0.000 0.448 822 D N -0.546 119.909 120.400 0.092 0.000 2.323 822 D HA 0.097 4.739 4.640 0.003 0.000 0.209 822 D C 0.681 176.996 176.300 0.025 0.000 0.973 822 D CA 0.203 54.236 54.000 0.055 0.000 0.874 822 D CB -0.103 40.735 40.800 0.063 0.000 0.930 822 D HN 0.192 nan 8.370 nan 0.000 0.521 823 V N 1.671 121.610 119.914 0.041 0.000 3.096 823 V HA 0.137 4.259 4.120 0.003 0.000 0.306 823 V C 0.651 176.748 176.094 0.004 0.000 1.088 823 V CA 0.119 62.434 62.300 0.025 0.000 1.129 823 V CB 0.932 32.850 31.823 0.158 0.000 1.014 823 V HN 0.058 nan 8.190 nan 0.000 0.486 824 R N 1.528 121.993 120.500 -0.058 0.000 2.604 824 R HA 0.497 4.839 4.340 0.003 0.000 0.270 824 R C -1.775 174.365 176.300 -0.266 0.000 1.052 824 R CA -0.640 55.402 56.100 -0.098 0.000 0.902 824 R CB 1.983 32.304 30.300 0.034 0.000 1.233 824 R HN 0.433 nan 8.270 nan 0.000 0.455 825 V N 4.200 123.897 119.914 -0.361 0.000 2.370 825 V HA 0.444 4.566 4.120 0.003 0.000 0.279 825 V C 0.507 176.389 176.094 -0.354 0.000 1.029 825 V CA -0.702 61.228 62.300 -0.617 0.000 0.870 825 V CB 1.387 32.742 31.823 -0.781 0.000 0.984 825 V HN 0.533 nan 8.190 nan 0.000 0.451 826 I N 3.934 124.275 120.570 -0.381 0.000 2.325 826 I HA 0.257 4.429 4.170 0.003 0.000 0.291 826 I C 0.922 176.961 176.117 -0.131 0.000 1.019 826 I CA 0.170 61.297 61.300 -0.288 0.000 1.302 826 I CB 0.530 38.227 38.000 -0.505 0.000 1.401 826 I HN 0.760 nan 8.210 nan 0.000 0.485 827 E N 4.630 124.795 120.200 -0.058 0.000 2.328 827 E HA -0.298 4.054 4.350 0.003 0.000 0.233 827 E C 0.085 176.677 176.600 -0.014 0.000 1.219 827 E CA 0.495 56.911 56.400 0.026 0.000 0.717 827 E CB -0.852 28.924 29.700 0.126 0.000 1.210 827 E HN 0.689 nan 8.360 nan 0.000 0.381 828 E N -2.650 117.478 120.200 -0.120 0.000 3.547 828 E HA -0.268 4.084 4.350 0.003 0.000 0.300 828 E C 0.272 176.738 176.600 -0.223 0.000 0.857 828 E CA 1.624 57.925 56.400 -0.166 0.000 1.039 828 E CB -1.430 28.224 29.700 -0.077 0.000 1.524 828 E HN 0.446 nan 8.360 nan 0.000 0.457 829 S N -1.842 113.666 115.700 -0.320 0.000 2.661 829 S HA 0.124 4.596 4.470 0.003 0.000 0.275 829 S C -0.040 174.055 174.600 -0.843 0.000 1.075 829 S CA -0.474 57.434 58.200 -0.486 0.000 1.251 829 S CB 0.599 63.498 63.200 -0.502 0.000 1.167 829 S HN 0.283 nan 8.310 nan 0.000 0.648 830 H N 0.341 119.174 119.070 -0.395 0.000 2.572 830 H HA 0.459 5.016 4.556 0.003 0.000 0.359 830 H C -1.613 173.316 175.328 -0.664 0.000 1.134 830 H CA -0.351 55.468 56.048 -0.382 0.000 1.187 830 H CB 1.088 30.645 29.762 -0.341 0.000 1.597 830 H HN 0.147 nan 8.280 nan 0.000 0.524 831 Y N 0.728 120.735 120.300 -0.487 0.000 2.328 831 Y HA 0.238 4.790 4.550 0.003 0.000 0.333 831 Y C 0.981 176.682 175.900 -0.330 0.000 0.958 831 Y CA -0.382 57.357 58.100 -0.602 0.000 1.167 831 Y CB 1.945 39.575 38.460 -1.383 0.000 1.151 831 Y HN 0.528 nan 8.280 nan 0.000 0.470 832 T N 1.995 116.447 114.554 -0.170 0.000 2.876 832 T HA 0.834 5.186 4.350 0.003 0.000 0.277 832 T C -1.187 173.448 174.700 -0.108 0.000 0.997 832 T CA -0.546 61.495 62.100 -0.099 0.000 0.966 832 T CB 0.935 69.735 68.868 -0.114 0.000 1.312 832 T HN 0.292 nan 8.240 nan 0.000 0.598 833 V N 2.143 122.025 119.914 -0.053 0.000 2.733 833 V HA 0.477 4.599 4.120 0.003 0.000 0.306 833 V C -0.438 175.733 176.094 0.128 0.000 1.084 833 V CA -0.874 61.346 62.300 -0.133 0.000 0.905 833 V CB 1.710 33.059 31.823 -0.789 0.000 1.010 833 V HN 0.730 nan 8.190 nan 0.000 0.424 834 L N 3.354 124.643 121.223 0.110 0.000 2.416 834 L HA 0.899 5.241 4.340 0.003 0.000 0.262 834 L C 0.904 177.895 176.870 0.203 0.000 1.093 834 L CA 0.181 55.119 54.840 0.163 0.000 0.801 834 L CB 1.308 43.428 42.059 0.102 0.000 1.191 834 L HN 0.996 nan 8.230 nan 0.000 0.459 835 G N 1.249 110.171 108.800 0.203 0.000 2.712 835 G HA2 -0.190 3.772 3.960 0.003 0.000 0.686 835 G HA3 -0.190 3.772 3.960 0.003 0.000 0.686 835 G C -0.196 174.849 174.900 0.242 0.000 1.321 835 G CA -0.335 44.884 45.100 0.198 0.000 0.813 835 G HN 0.704 nan 8.290 nan 0.000 0.599 836 D N 0.413 120.922 120.400 0.181 0.000 2.183 836 D HA 0.172 4.814 4.640 0.003 0.000 0.203 836 D C 2.771 179.175 176.300 0.174 0.000 0.969 836 D CA 2.082 56.176 54.000 0.158 0.000 0.842 836 D CB -0.299 40.564 40.800 0.105 0.000 0.957 836 D HN 0.922 nan 8.370 nan 0.000 0.484 837 A N 0.411 123.350 122.820 0.198 0.000 1.903 837 A HA -0.241 4.081 4.320 0.003 0.000 0.219 837 A C 2.058 179.831 177.584 0.316 0.000 1.191 837 A CA 1.286 53.456 52.037 0.222 0.000 0.638 837 A CB -1.107 18.030 19.000 0.228 0.000 0.823 837 A HN 0.341 nan 8.150 nan 0.000 0.451 838 F N 0.554 120.645 119.950 0.234 0.000 2.365 838 F HA -0.034 4.495 4.527 0.003 0.000 0.300 838 F C 1.872 177.913 175.800 0.402 0.000 1.090 838 F CA 1.580 59.786 58.000 0.343 0.000 1.408 838 F CB -0.185 39.019 39.000 0.339 0.000 1.060 838 F HN 0.178 nan 8.300 nan 0.000 0.534 839 K N -0.196 120.268 120.400 0.106 0.000 2.228 839 K HA -0.062 4.260 4.320 0.003 0.000 0.202 839 K C 1.607 178.022 176.600 -0.310 0.000 1.051 839 K CA 0.785 56.922 56.287 -0.251 0.000 0.960 839 K CB -0.096 32.353 32.500 -0.085 0.000 0.743 839 K HN 0.148 nan 8.250 nan 0.000 0.458 840 E N -0.094 120.065 120.200 -0.069 0.000 2.511 840 E HA -0.064 4.288 4.350 0.003 0.000 0.196 840 E C 0.924 177.516 176.600 -0.013 0.000 1.066 840 E CA 0.495 56.867 56.400 -0.046 0.000 0.871 840 E CB 0.148 29.871 29.700 0.038 0.000 0.863 840 E HN 0.304 nan 8.360 nan 0.000 0.520 841 C N -0.149 119.164 119.300 0.022 0.000 3.065 841 C HA 0.221 4.683 4.460 0.003 0.000 0.285 841 C C 0.620 175.677 174.990 0.113 0.000 1.257 841 C CA -0.562 58.573 59.018 0.196 0.000 1.691 841 C CB -0.723 27.342 27.740 0.541 0.000 2.089 841 C HN 0.289 nan 8.230 nan 0.000 0.630 842 F N 0.111 119.968 119.950 -0.155 0.000 2.620 842 F HA 0.830 5.359 4.527 0.004 0.000 0.320 842 F C -0.731 174.986 175.800 -0.138 0.000 1.069 842 F CA -1.289 56.555 58.000 -0.260 0.000 0.953 842 F CB 0.914 39.796 39.000 -0.197 0.000 1.322 842 F HN -0.142 nan 8.300 nan 0.000 0.479 843 V N -0.026 119.973 119.914 0.141 0.000 2.769 843 V HA 0.861 4.983 4.120 0.003 0.000 0.312 843 V C -0.449 175.842 176.094 0.329 0.000 1.061 843 V CA -0.520 61.828 62.300 0.080 0.000 0.931 843 V CB 0.917 32.747 31.823 0.011 0.000 1.010 843 V HN 1.165 nan 8.190 nan 0.000 0.433 844 S N 3.982 119.830 115.700 0.246 0.000 2.608 844 S HA 0.883 5.355 4.470 0.003 0.000 0.291 844 S C -0.477 174.249 174.600 0.210 0.000 1.146 844 S CA -0.994 57.382 58.200 0.293 0.000 1.043 844 S CB 1.810 65.142 63.200 0.220 0.000 1.037 844 S HN 0.896 nan 8.310 nan 0.000 0.520 845 R N 0.304 120.960 120.500 0.260 0.000 2.668 845 R HA 0.490 4.832 4.340 0.003 0.000 0.272 845 R C -3.353 173.056 176.300 0.181 0.000 1.019 845 R CA -2.180 54.030 56.100 0.182 0.000 0.894 845 R CB 1.018 31.416 30.300 0.163 0.000 1.228 845 R HN 0.435 nan 8.270 nan 0.000 0.460 846 P HA -0.130 nan 4.420 nan 0.000 0.263 846 P C -0.375 177.033 177.300 0.180 0.000 1.168 846 P CA 0.569 63.749 63.100 0.134 0.000 0.759 846 P CB 0.231 31.986 31.700 0.093 0.000 0.782 847 H N 6.016 125.152 119.070 0.110 0.000 2.800 847 H HA 0.134 4.692 4.556 0.003 0.000 0.291 847 H C -1.422 173.961 175.328 0.091 0.000 1.076 847 H CA -2.062 54.052 56.048 0.111 0.000 1.452 847 H CB 0.422 30.248 29.762 0.106 0.000 1.461 847 H HN 0.295 nan 8.280 nan 0.000 0.488 848 P HA -0.164 nan 4.420 nan 0.000 0.218 848 P C -0.531 176.929 177.300 0.265 0.000 1.154 848 P CA 1.942 65.197 63.100 0.259 0.000 0.872 848 P CB 0.288 32.087 31.700 0.166 0.000 0.790 849 K N -1.515 119.108 120.400 0.371 0.000 2.895 849 K HA 0.251 4.573 4.320 0.003 0.000 0.191 849 K C -2.683 173.817 176.600 -0.166 0.000 1.117 849 K CA -1.576 54.769 56.287 0.096 0.000 0.988 849 K CB 1.255 33.819 32.500 0.106 0.000 1.181 849 K HN 0.072 nan 8.250 nan 0.000 0.598 850 P HA -0.028 nan 4.420 nan 0.000 0.267 850 P C -0.563 176.655 177.300 -0.136 0.000 1.201 850 P CA 0.177 63.114 63.100 -0.273 0.000 0.775 850 P CB 1.028 32.674 31.700 -0.089 0.000 0.854 851 K N 0.332 120.683 120.400 -0.083 0.000 2.056 851 K HA 0.450 4.772 4.320 0.003 0.000 0.252 851 K C -0.693 175.935 176.600 0.047 0.000 0.900 851 K CA -0.710 55.591 56.287 0.024 0.000 0.763 851 K CB 1.080 33.639 32.500 0.098 0.000 1.558 851 K HN 0.398 nan 8.250 nan 0.000 0.448 852 Q N 1.505 121.369 119.800 0.106 0.000 3.088 852 Q HA 0.197 4.539 4.340 0.003 0.000 0.205 852 Q C -1.933 174.128 176.000 0.101 0.000 0.782 852 Q CA -0.294 55.520 55.803 0.017 0.000 0.897 852 Q CB 0.447 29.185 28.738 0.000 0.000 1.495 852 Q HN 0.465 nan 8.270 nan 0.000 0.459 853 F N 1.736 121.726 119.950 0.066 0.000 2.415 853 F HA 0.725 5.255 4.527 0.004 0.000 0.348 853 F C 0.958 176.858 175.800 0.168 0.000 1.119 853 F CA 0.035 58.081 58.000 0.077 0.000 1.069 853 F CB 1.121 40.132 39.000 0.019 0.000 1.124 853 F HN 0.608 nan 8.300 nan 0.000 0.472 854 S N 1.748 117.590 115.700 0.236 0.000 3.711 854 S HA -0.365 4.107 4.470 0.003 0.000 0.625 854 S C 1.195 175.834 174.600 0.065 0.000 2.458 854 S CA 1.258 59.566 58.200 0.181 0.000 4.059 854 S CB -2.074 61.303 63.200 0.296 0.000 0.257 854 S HN 2.035 nan 8.310 nan 0.000 0.974 855 S N 1.102 116.812 115.700 0.017 0.000 2.701 855 S HA 0.430 4.902 4.470 0.003 0.000 0.220 855 S C 0.155 174.582 174.600 -0.287 0.000 0.954 855 S CA -0.277 57.846 58.200 -0.130 0.000 0.936 855 S CB -1.033 62.104 63.200 -0.105 0.000 0.777 855 S HN 0.579 nan 8.310 nan 0.000 0.518 856 F N 1.229 121.001 119.950 -0.297 0.000 2.557 856 F HA 0.710 5.239 4.527 0.003 0.000 0.336 856 F C 0.363 175.848 175.800 -0.525 0.000 1.058 856 F CA -1.316 56.392 58.000 -0.486 0.000 0.988 856 F CB 1.226 39.598 39.000 -1.046 0.000 1.275 856 F HN 0.104 nan 8.300 nan 0.000 0.488 857 E N 1.067 121.169 120.200 -0.163 0.000 2.294 857 E HA 0.233 4.584 4.350 0.003 0.000 0.272 857 E C -1.524 175.052 176.600 -0.040 0.000 0.896 857 E CA -0.787 55.538 56.400 -0.123 0.000 0.802 857 E CB 1.065 30.737 29.700 -0.046 0.000 1.267 857 E HN 0.471 nan 8.360 nan 0.000 0.406 858 K N 3.596 123.986 120.400 -0.017 0.000 2.402 858 K HA 0.114 4.436 4.320 0.003 0.000 0.285 858 K C 0.679 177.330 176.600 0.086 0.000 1.054 858 K CA 0.275 56.611 56.287 0.081 0.000 1.001 858 K CB 0.771 33.270 32.500 -0.002 0.000 0.946 858 K HN 0.458 nan 8.250 nan 0.000 0.473 859 R N 1.158 121.763 120.500 0.175 0.000 2.344 859 R HA 0.187 4.529 4.340 0.003 0.000 0.209 859 R C -0.242 176.194 176.300 0.225 0.000 0.886 859 R CA 0.114 56.318 56.100 0.173 0.000 1.040 859 R CB 0.939 31.340 30.300 0.169 0.000 1.114 859 R HN 0.690 nan 8.270 nan 0.000 0.547 860 A N -0.090 122.915 122.820 0.308 0.000 2.490 860 A HA 0.398 4.720 4.320 0.003 0.000 0.292 860 A C -1.705 176.001 177.584 0.203 0.000 1.047 860 A CA -0.848 51.358 52.037 0.280 0.000 0.632 860 A CB 1.061 20.188 19.000 0.212 0.000 1.323 860 A HN -0.126 nan 8.150 nan 0.000 0.448 861 K N 1.112 121.557 120.400 0.074 0.000 2.182 861 K HA 0.635 4.957 4.320 0.003 0.000 0.262 861 K C -0.760 175.766 176.600 -0.123 0.000 0.957 861 K CA -0.290 55.901 56.287 -0.159 0.000 0.842 861 K CB 1.233 33.602 32.500 -0.220 0.000 1.099 861 K HN 0.766 nan 8.250 nan 0.000 0.438 862 I N -0.180 120.175 120.570 -0.358 0.000 2.562 862 I HA 0.631 4.803 4.170 0.003 0.000 0.301 862 I C -1.016 174.777 176.117 -0.540 0.000 1.003 862 I CA -0.819 60.387 61.300 -0.157 0.000 1.127 862 I CB 1.161 39.082 38.000 -0.131 0.000 1.304 862 I HN 0.236 nan 8.210 nan 0.000 0.446 863 F N 3.453 123.346 119.950 -0.096 0.000 2.629 863 F HA 0.482 5.011 4.527 0.003 0.000 0.316 863 F C 0.199 175.532 175.800 -0.779 0.000 1.081 863 F CA -1.079 56.700 58.000 -0.368 0.000 0.954 863 F CB 1.054 39.913 39.000 -0.236 0.000 1.337 863 F HN 0.705 nan 8.300 nan 0.000 0.474 864 C N 1.667 120.319 119.300 -1.080 0.000 2.634 864 C HA 0.435 4.896 4.460 0.003 0.000 0.417 864 C C 1.649 176.373 174.990 -0.444 0.000 1.334 864 C CA 0.342 58.610 59.018 -1.251 0.000 1.829 864 C CB -0.521 26.903 27.740 -0.527 0.000 2.665 864 C HN 0.962 nan 8.230 nan 0.000 0.614 865 A N 5.114 127.746 122.820 -0.314 0.000 1.897 865 A HA 0.077 4.399 4.320 0.003 0.000 0.215 865 A C 1.284 178.828 177.584 -0.066 0.000 1.181 865 A CA 0.762 52.722 52.037 -0.127 0.000 0.620 865 A CB -0.368 18.589 19.000 -0.072 0.000 0.821 865 A HN 0.862 nan 8.150 nan 0.000 0.443 866 R N 1.522 122.008 120.500 -0.024 0.000 2.638 866 R HA 0.025 4.367 4.340 0.003 0.000 0.351 866 R C 1.080 177.369 176.300 -0.018 0.000 0.871 866 R CA 0.232 56.334 56.100 0.005 0.000 1.091 866 R CB -0.867 29.462 30.300 0.047 0.000 0.900 866 R HN 0.672 nan 8.270 nan 0.000 0.405 867 Q N 1.900 121.685 119.800 -0.025 0.000 2.103 867 Q HA -0.286 4.056 4.340 0.003 0.000 0.213 867 Q C 0.708 176.690 176.000 -0.030 0.000 1.008 867 Q CA 1.979 57.760 55.803 -0.036 0.000 0.879 867 Q CB -0.067 28.653 28.738 -0.030 0.000 0.946 867 Q HN 0.558 nan 8.270 nan 0.000 0.413 868 N N -0.553 118.138 118.700 -0.015 0.000 2.609 868 N HA -0.069 4.673 4.740 0.003 0.000 0.190 868 N C 1.124 176.632 175.510 -0.003 0.000 1.157 868 N CA 0.453 53.496 53.050 -0.011 0.000 0.918 868 N CB 0.027 38.511 38.487 -0.005 0.000 0.978 868 N HN 0.290 nan 8.380 nan 0.000 0.448 869 C N -0.487 118.815 119.300 0.002 0.000 2.617 869 C HA 0.156 4.618 4.460 0.003 0.000 0.297 869 C C 1.258 176.270 174.990 0.035 0.000 1.689 869 C CA 0.387 59.421 59.018 0.027 0.000 2.073 869 C CB -0.407 27.364 27.740 0.052 0.000 1.751 869 C HN 0.404 nan 8.230 nan 0.000 0.731 870 S N 0.958 116.656 115.700 -0.003 0.000 3.587 870 S HA -0.253 4.219 4.470 0.003 0.000 0.337 870 S C -0.171 174.492 174.600 0.105 0.000 1.119 870 S CA 1.016 59.203 58.200 -0.021 0.000 0.976 870 S CB -2.195 60.947 63.200 -0.096 0.000 0.922 870 S HN 0.900 nan 8.310 nan 0.000 0.503 871 H N 2.516 121.584 119.070 -0.003 0.000 2.929 871 H HA 0.367 4.925 4.556 0.003 0.000 0.317 871 H C 0.157 175.523 175.328 0.064 0.000 1.031 871 H CA -0.052 56.038 56.048 0.070 0.000 1.466 871 H CB 0.439 30.268 29.762 0.112 0.000 1.482 871 H HN 0.256 nan 8.280 nan 0.000 0.561 872 D N 3.723 123.942 120.400 -0.302 0.000 2.487 872 D HA -0.137 4.505 4.640 0.003 0.000 0.243 872 D C -0.154 175.995 176.300 -0.252 0.000 1.154 872 D CA 0.164 53.933 54.000 -0.385 0.000 0.876 872 D CB 0.278 40.875 40.800 -0.338 0.000 1.161 872 D HN 0.560 nan 8.370 nan 0.000 0.478 873 W N 3.329 124.387 121.300 -0.404 0.000 2.975 873 W HA 0.379 5.041 4.660 0.003 0.000 0.316 873 W C 1.203 177.683 176.519 -0.064 0.000 1.131 873 W CA 0.299 57.528 57.345 -0.193 0.000 1.624 873 W CB -0.004 29.505 29.460 0.082 0.000 1.038 873 W HN 0.679 nan 8.180 nan 0.000 0.571 874 G N 0.651 109.448 108.800 -0.007 0.000 2.286 874 G HA2 0.142 4.104 3.960 0.003 0.000 0.118 874 G HA3 0.142 4.104 3.960 0.003 0.000 0.118 874 G C -0.938 173.913 174.900 -0.082 0.000 1.267 874 G CA -0.236 44.863 45.100 -0.002 0.000 1.171 874 G HN 0.145 nan 8.290 nan 0.000 0.465 875 I N -2.873 117.706 120.570 0.014 0.000 3.343 875 I HA 0.841 5.013 4.170 0.003 0.000 0.315 875 I C -1.114 175.066 176.117 0.104 0.000 1.153 875 I CA -1.116 60.223 61.300 0.065 0.000 0.952 875 I CB 2.528 40.631 38.000 0.171 0.000 1.287 875 I HN 0.670 nan 8.210 nan 0.000 0.472 876 H N 1.857 120.993 119.070 0.110 0.000 2.689 876 H HA 0.716 5.274 4.556 0.003 0.000 0.346 876 H C -1.517 173.906 175.328 0.157 0.000 1.037 876 H CA -0.315 55.812 56.048 0.132 0.000 1.234 876 H CB 2.174 32.033 29.762 0.161 0.000 1.572 876 H HN 0.705 nan 8.280 nan 0.000 0.524 877 V N 1.922 121.952 119.914 0.192 0.000 3.141 877 V HA 0.555 4.677 4.120 0.003 0.000 0.312 877 V C -0.684 175.550 176.094 0.233 0.000 1.157 877 V CA -1.160 61.270 62.300 0.217 0.000 1.041 877 V CB 2.352 34.282 31.823 0.178 0.000 1.071 877 V HN 0.665 nan 8.190 nan 0.000 0.441 878 K N 1.638 122.144 120.400 0.176 0.000 2.263 878 K HA 0.422 4.744 4.320 0.003 0.000 0.272 878 K C -1.975 174.699 176.600 0.122 0.000 1.033 878 K CA -0.588 55.787 56.287 0.147 0.000 0.884 878 K CB 0.933 33.478 32.500 0.076 0.000 1.107 878 K HN 0.846 nan 8.250 nan 0.000 0.460 879 Y N 6.212 126.505 120.300 -0.012 0.000 2.356 879 Y HA 0.207 4.759 4.550 0.003 0.000 0.334 879 Y C 0.093 176.025 175.900 0.052 0.000 0.958 879 Y CA -0.499 57.496 58.100 -0.176 0.000 1.196 879 Y CB 0.350 38.635 38.460 -0.290 0.000 1.137 879 Y HN 0.903 nan 8.280 nan 0.000 0.485 880 K N 0.812 121.016 120.400 -0.327 0.000 1.692 880 K HA -0.304 4.018 4.320 0.003 0.000 0.132 880 K C 0.828 177.243 176.600 -0.308 0.000 1.028 880 K CA 2.436 58.517 56.287 -0.344 0.000 0.304 880 K CB -1.505 30.745 32.500 -0.415 0.000 0.686 880 K HN 0.730 nan 8.250 nan 0.000 0.815 881 T N -0.083 114.100 114.554 -0.618 0.000 3.206 881 T HA 0.380 4.732 4.350 0.003 0.000 0.253 881 T C 0.172 174.449 174.700 -0.705 0.000 1.042 881 T CA -0.214 61.484 62.100 -0.670 0.000 0.931 881 T CB -0.509 67.915 68.868 -0.739 0.000 1.029 881 T HN 0.246 nan 8.240 nan 0.000 0.564 882 F N 1.084 121.063 119.950 0.050 0.000 2.522 882 F HA 0.680 5.209 4.527 0.003 0.000 0.324 882 F C 0.133 176.022 175.800 0.148 0.000 1.077 882 F CA -1.426 56.656 58.000 0.137 0.000 0.944 882 F CB 1.360 40.508 39.000 0.247 0.000 1.175 882 F HN -0.137 nan 8.300 nan 0.000 0.468 883 E N 4.280 124.707 120.200 0.377 0.000 2.129 883 E HA 0.564 4.916 4.350 0.003 0.000 0.268 883 E C -0.619 176.245 176.600 0.440 0.000 0.900 883 E CA -0.326 56.316 56.400 0.404 0.000 0.755 883 E CB 2.175 32.102 29.700 0.378 0.000 1.117 883 E HN 0.704 nan 8.360 nan 0.000 0.410 884 I N -0.982 119.663 120.570 0.125 0.000 2.913 884 I HA 0.618 4.790 4.170 0.003 0.000 0.302 884 I C -2.893 172.806 176.117 -0.697 0.000 1.246 884 I CA -2.799 58.411 61.300 -0.150 0.000 1.010 884 I CB 3.152 41.152 38.000 -0.001 0.000 1.259 884 I HN 0.041 nan 8.210 nan 0.000 0.434 885 P HA 0.266 nan 4.420 nan 0.000 0.284 885 P C -0.870 176.372 177.300 -0.097 0.000 1.253 885 P CA -0.340 62.559 63.100 -0.334 0.000 0.800 885 P CB 2.027 33.663 31.700 -0.105 0.000 0.961 886 V N 5.208 125.091 119.914 -0.052 0.000 2.376 886 V HA 0.327 4.449 4.120 0.003 0.000 0.287 886 V C 0.625 176.788 176.094 0.116 0.000 1.015 886 V CA -0.625 61.683 62.300 0.013 0.000 0.834 886 V CB 1.028 32.840 31.823 -0.018 0.000 1.001 886 V HN 0.428 nan 8.190 nan 0.000 0.428 887 I N 2.602 123.286 120.570 0.190 0.000 2.676 887 I HA 0.733 4.905 4.170 0.003 0.000 0.309 887 I C -0.161 176.289 176.117 0.555 0.000 0.990 887 I CA -0.825 60.684 61.300 0.348 0.000 1.168 887 I CB 1.725 39.923 38.000 0.330 0.000 1.343 887 I HN 0.649 nan 8.210 nan 0.000 0.482 888 K N 3.515 124.203 120.400 0.480 0.000 2.425 888 K HA 0.365 4.687 4.320 0.003 0.000 0.259 888 K C 0.154 176.754 176.600 0.001 0.000 0.978 888 K CA -0.700 55.804 56.287 0.360 0.000 0.883 888 K CB 2.328 34.926 32.500 0.163 0.000 1.110 888 K HN 0.660 nan 8.250 nan 0.000 0.436 889 I N 2.846 122.929 120.570 -0.811 0.000 2.290 889 I HA -0.324 3.848 4.170 0.003 0.000 0.253 889 I C 2.188 178.076 176.117 -0.382 0.000 1.112 889 I CA 1.769 62.473 61.300 -0.993 0.000 1.377 889 I CB -0.278 36.599 38.000 -1.871 0.000 1.060 889 I HN 0.979 nan 8.210 nan 0.000 0.428 890 E N -0.562 119.459 120.200 -0.298 0.000 2.396 890 E HA -0.199 4.153 4.350 0.003 0.000 0.200 890 E C 1.564 178.102 176.600 -0.103 0.000 1.023 890 E CA 1.347 57.648 56.400 -0.165 0.000 0.857 890 E CB -0.143 29.485 29.700 -0.120 0.000 0.775 890 E HN 0.514 nan 8.360 nan 0.000 0.525 891 S N -0.541 115.084 115.700 -0.124 0.000 2.577 891 S HA 0.221 4.693 4.470 0.003 0.000 0.219 891 S C -0.625 173.586 174.600 -0.649 0.000 0.962 891 S CA -0.240 57.816 58.200 -0.240 0.000 0.921 891 S CB 0.066 63.047 63.200 -0.365 0.000 0.789 891 S HN 0.150 nan 8.310 nan 0.000 0.497 892 F N -0.215 119.605 119.950 -0.216 0.000 2.640 892 F HA 0.609 5.138 4.527 0.003 0.000 0.324 892 F C -0.330 175.317 175.800 -0.255 0.000 1.077 892 F CA -1.100 56.733 58.000 -0.278 0.000 0.965 892 F CB 1.281 40.044 39.000 -0.394 0.000 1.351 892 F HN -0.359 nan 8.300 nan 0.000 0.487 893 V N 2.223 122.125 119.914 -0.021 0.000 2.444 893 V HA 0.366 4.488 4.120 0.003 0.000 0.294 893 V C -0.827 175.183 176.094 -0.140 0.000 1.022 893 V CA -0.907 61.327 62.300 -0.109 0.000 0.850 893 V CB 1.714 33.476 31.823 -0.102 0.000 0.992 893 V HN 0.484 nan 8.190 nan 0.000 0.426 894 V N 4.732 124.516 119.914 -0.218 0.000 2.405 894 V HA 0.251 4.373 4.120 0.003 0.000 0.264 894 V C 0.338 176.331 176.094 -0.169 0.000 1.048 894 V CA -0.137 62.005 62.300 -0.262 0.000 0.966 894 V CB 0.925 32.458 31.823 -0.484 0.000 1.015 894 V HN 0.945 nan 8.190 nan 0.000 0.477 895 E N 3.556 123.675 120.200 -0.136 0.000 2.156 895 E HA 0.270 4.622 4.350 0.003 0.000 0.279 895 E C -0.606 175.957 176.600 -0.061 0.000 0.965 895 E CA -0.738 55.605 56.400 -0.094 0.000 0.789 895 E CB 1.172 30.819 29.700 -0.088 0.000 1.098 895 E HN 0.786 nan 8.360 nan 0.000 0.397 896 D N 4.482 124.863 120.400 -0.031 0.000 2.371 896 D HA 0.033 4.675 4.640 0.003 0.000 0.256 896 D C 1.215 177.521 176.300 0.010 0.000 1.193 896 D CA 0.004 54.008 54.000 0.005 0.000 0.881 896 D CB 0.655 41.464 40.800 0.015 0.000 1.143 896 D HN 0.519 nan 8.370 nan 0.000 0.473 897 I N 3.505 124.094 120.570 0.032 0.000 2.163 897 I HA -0.312 3.860 4.170 0.003 0.000 0.243 897 I C 2.305 178.447 176.117 0.042 0.000 1.085 897 I CA 1.206 62.534 61.300 0.047 0.000 1.347 897 I CB -0.496 37.563 38.000 0.097 0.000 1.044 897 I HN 0.567 nan 8.210 nan 0.000 0.408 898 A N 1.048 123.893 122.820 0.043 0.000 1.865 898 A HA -0.266 4.056 4.320 0.003 0.000 0.217 898 A C 2.436 180.034 177.584 0.023 0.000 1.191 898 A CA 2.991 55.048 52.037 0.035 0.000 0.623 898 A CB -1.183 17.838 19.000 0.034 0.000 0.826 898 A HN 0.564 nan 8.150 nan 0.000 0.444 899 T N -5.263 109.302 114.554 0.017 0.000 3.031 899 T HA 0.402 4.754 4.350 0.003 0.000 0.254 899 T C 1.621 176.320 174.700 -0.001 0.000 1.060 899 T CA 1.254 63.358 62.100 0.008 0.000 1.135 899 T CB 0.140 69.010 68.868 0.004 0.000 0.896 899 T HN 1.802 nan 8.240 nan 0.000 0.472 900 G N 0.745 109.542 108.800 -0.005 0.000 2.213 900 G HA2 -0.235 3.727 3.960 0.003 0.000 0.236 900 G HA3 -0.235 3.727 3.960 0.003 0.000 0.236 900 G C 0.168 175.051 174.900 -0.029 0.000 0.991 900 G CA -0.087 45.004 45.100 -0.015 0.000 0.629 900 G HN 0.721 nan 8.290 nan 0.000 0.517 901 V N 1.854 121.751 119.914 -0.027 0.000 2.644 901 V HA 0.278 4.400 4.120 0.003 0.000 0.305 901 V C 0.684 176.742 176.094 -0.060 0.000 1.053 901 V CA 0.997 63.273 62.300 -0.040 0.000 1.186 901 V CB 1.107 32.911 31.823 -0.031 0.000 0.895 901 V HN 0.535 nan 8.190 nan 0.000 0.490 902 Q N 3.023 122.774 119.800 -0.082 0.000 2.353 902 Q HA 0.587 4.929 4.340 0.003 0.000 0.268 902 Q C -0.756 175.148 176.000 -0.159 0.000 1.045 902 Q CA -0.600 55.137 55.803 -0.111 0.000 0.811 902 Q CB 2.392 31.069 28.738 -0.102 0.000 1.305 902 Q HN 0.741 nan 8.270 nan 0.000 0.447 903 T N 2.294 116.722 114.554 -0.210 0.000 2.841 903 T HA 0.516 4.868 4.350 0.003 0.000 0.283 903 T C -0.582 173.870 174.700 -0.412 0.000 1.000 903 T CA -0.666 61.222 62.100 -0.354 0.000 0.977 903 T CB 0.723 69.318 68.868 -0.455 0.000 0.979 903 T HN 0.319 nan 8.240 nan 0.000 0.446 904 L N 3.634 124.575 121.223 -0.469 0.000 2.287 904 L HA 0.551 4.893 4.340 0.003 0.000 0.287 904 L C -1.089 175.479 176.870 -0.503 0.000 1.022 904 L CA -0.926 53.692 54.840 -0.370 0.000 0.814 904 L CB 0.631 42.541 42.059 -0.249 0.000 1.217 904 L HN 0.654 nan 8.230 nan 0.000 0.420 905 Y N 0.296 120.395 120.300 -0.334 0.000 2.468 905 Y HA 0.216 4.768 4.550 0.003 0.000 0.342 905 Y C 1.096 176.824 175.900 -0.288 0.000 1.021 905 Y CA -0.505 57.401 58.100 -0.322 0.000 1.079 905 Y CB 2.256 40.457 38.460 -0.432 0.000 1.226 905 Y HN 0.624 nan 8.280 nan 0.000 0.460 906 S N 0.087 115.752 115.700 -0.059 0.000 2.514 906 S HA 0.333 4.805 4.470 0.003 0.000 0.223 906 S C -0.006 174.526 174.600 -0.112 0.000 1.046 906 S CA -0.112 58.032 58.200 -0.094 0.000 0.914 906 S CB 0.209 63.369 63.200 -0.067 0.000 0.807 906 S HN 0.570 nan 8.310 nan 0.000 0.497 907 K N -0.219 120.130 120.400 -0.086 0.000 2.371 907 K HA 0.322 4.644 4.320 0.003 0.000 0.251 907 K C -0.789 175.751 176.600 -0.099 0.000 0.934 907 K CA -0.763 55.479 56.287 -0.074 0.000 0.798 907 K CB 1.308 33.812 32.500 0.006 0.000 1.204 907 K HN 0.167 nan 8.250 nan 0.000 0.427 908 W N 2.441 123.673 121.300 -0.113 0.000 2.363 908 W HA -0.173 4.489 4.660 0.003 0.000 0.296 908 W C 2.019 178.481 176.519 -0.095 0.000 1.212 908 W CA 1.205 58.422 57.345 -0.213 0.000 1.260 908 W CB 0.045 29.211 29.460 -0.491 0.000 1.131 908 W HN 0.669 nan 8.180 nan 0.000 0.530 909 K N -0.247 120.265 120.400 0.187 0.000 2.152 909 K HA -0.197 4.125 4.320 0.003 0.000 0.206 909 K C 1.193 177.829 176.600 0.059 0.000 1.048 909 K CA 2.037 58.409 56.287 0.142 0.000 0.933 909 K CB -0.651 31.923 32.500 0.122 0.000 0.721 909 K HN 0.067 nan 8.250 nan 0.000 0.447 910 D N 0.024 120.427 120.400 0.005 0.000 2.312 910 D HA -0.074 4.568 4.640 0.003 0.000 0.211 910 D C -0.170 175.934 176.300 -0.326 0.000 0.964 910 D CA 0.553 54.511 54.000 -0.069 0.000 0.877 910 D CB -0.048 40.830 40.800 0.130 0.000 0.924 910 D HN 0.150 nan 8.370 nan 0.000 0.515 911 F N 2.255 121.843 119.950 -0.603 0.000 2.390 911 F HA 0.211 4.740 4.527 0.003 0.000 0.361 911 F C -0.465 175.157 175.800 -0.296 0.000 1.124 911 F CA -1.268 56.210 58.000 -0.870 0.000 1.149 911 F CB -0.203 38.155 39.000 -1.069 0.000 1.160 911 F HN -0.151 nan 8.300 nan 0.000 0.501 912 H N 7.691 126.965 119.070 0.339 0.000 2.581 912 H HA 0.493 5.051 4.556 0.003 0.000 0.308 912 H C -0.730 174.710 175.328 0.187 0.000 1.040 912 H CA -0.466 55.685 56.048 0.171 0.000 1.231 912 H CB 0.742 30.593 29.762 0.148 0.000 1.396 912 H HN 0.474 nan 8.280 nan 0.000 0.467 913 F N -1.268 118.556 119.950 -0.209 0.000 2.745 913 F HA 0.370 4.898 4.527 0.003 0.000 0.316 913 F C -0.540 175.173 175.800 -0.144 0.000 1.155 913 F CA -1.621 56.258 58.000 -0.202 0.000 0.937 913 F CB 1.223 39.974 39.000 -0.414 0.000 1.361 913 F HN 0.233 nan 8.300 nan 0.000 0.472 914 E N 1.720 121.799 120.200 -0.203 0.000 2.159 914 E HA 0.080 4.432 4.350 0.003 0.000 0.272 914 E C -0.884 175.383 176.600 -0.555 0.000 1.138 914 E CA -0.068 56.154 56.400 -0.295 0.000 0.915 914 E CB 0.416 30.049 29.700 -0.112 0.000 1.028 914 E HN 0.510 nan 8.360 nan 0.000 0.423 915 K N 5.133 125.155 120.400 -0.630 0.000 2.142 915 K HA 0.222 4.544 4.320 0.003 0.000 0.250 915 K C -0.091 176.309 176.600 -0.335 0.000 1.148 915 K CA -0.159 55.762 56.287 -0.611 0.000 1.040 915 K CB 0.083 32.256 32.500 -0.545 0.000 1.569 915 K HN 0.416 nan 8.250 nan 0.000 0.361 916 I N 4.393 124.810 120.570 -0.255 0.000 2.533 916 I HA 0.057 4.229 4.170 0.003 0.000 0.284 916 I C -1.997 174.024 176.117 -0.160 0.000 1.109 916 I CA -2.156 59.046 61.300 -0.163 0.000 1.412 916 I CB 0.179 38.114 38.000 -0.108 0.000 1.396 916 I HN 0.215 nan 8.210 nan 0.000 0.543 917 P HA 0.028 nan 4.420 nan 0.000 0.275 917 P C -0.423 176.855 177.300 -0.038 0.000 1.227 917 P CA -0.377 62.662 63.100 -0.101 0.000 0.781 917 P CB 0.386 32.036 31.700 -0.083 0.000 0.906 918 F N 2.949 122.797 119.950 -0.170 0.000 2.608 918 F HA 0.075 4.604 4.527 0.004 0.000 0.380 918 F C 0.459 176.190 175.800 -0.116 0.000 1.083 918 F CA 0.593 58.503 58.000 -0.151 0.000 1.266 918 F CB 0.010 38.917 39.000 -0.154 0.000 1.076 918 F HN 0.229 nan 8.300 nan 0.000 0.574 919 D N 8.547 128.556 120.400 -0.651 0.000 2.473 919 D HA 0.259 4.901 4.640 0.003 0.000 0.253 919 D C -2.193 173.661 176.300 -0.744 0.000 1.233 919 D CA -1.828 51.854 54.000 -0.530 0.000 0.908 919 D CB 2.171 42.805 40.800 -0.277 0.000 1.170 919 D HN 0.216 nan 8.370 nan 0.000 0.558 920 P HA -0.214 nan 4.420 nan 0.000 0.218 920 P C 1.266 178.421 177.300 -0.241 0.000 1.154 920 P CA 2.008 64.820 63.100 -0.479 0.000 0.872 920 P CB 0.255 31.901 31.700 -0.090 0.000 0.790 921 A N 0.077 122.793 122.820 -0.173 0.000 1.940 921 A HA -0.313 4.009 4.320 0.003 0.000 0.221 921 A C 1.990 179.514 177.584 -0.100 0.000 1.190 921 A CA 2.049 54.026 52.037 -0.100 0.000 0.647 921 A CB -1.484 17.462 19.000 -0.090 0.000 0.821 921 A HN 0.282 nan 8.150 nan 0.000 0.457 922 E N -1.025 119.076 120.200 -0.166 0.000 2.510 922 E HA -0.003 4.349 4.350 0.003 0.000 0.202 922 E C -0.184 176.366 176.600 -0.083 0.000 1.072 922 E CA 0.255 56.580 56.400 -0.125 0.000 0.883 922 E CB -0.241 29.362 29.700 -0.161 0.000 0.818 922 E HN 0.502 nan 8.360 nan 0.000 0.548 923 M N 0.000 119.558 119.600 -0.071 0.000 2.572 923 M HA 0.000 4.482 4.480 0.003 0.000 0.227 923 M CA 0.000 55.332 55.300 0.053 0.000 0.988 923 M CB 0.000 32.651 32.600 0.084 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411