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 2j9d_1_C DATA FIRST_RESID -1 DATA SEQUENCE GSMKKVEAII RPEKLEIVKK ALSDAGYVGM TVSEVKGRGV QGGIVERYRG DATA SEQUENCE REYIVDLIPK VKIELVVKEE DVDNVIDIIC ENARTGNPGD GKIFVIPVER DATA SEQUENCE VVRVRTKEEG KEALLE 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.908 174.900 0.013 0.000 0.946 -1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 0 S N 0.328 116.036 115.700 0.013 0.000 2.646 0 S HA 0.697 5.167 4.470 -0.000 0.000 0.276 0 S C 0.125 174.734 174.600 0.014 0.000 1.222 0 S CA -0.452 57.755 58.200 0.012 0.000 1.014 0 S CB 0.890 64.096 63.200 0.010 0.000 0.991 0 S HN 0.432 nan 8.310 nan 0.000 0.533 1 M N 2.830 122.439 119.600 0.014 0.000 2.472 1 M HA 0.529 5.009 4.480 -0.000 0.000 0.331 1 M C -0.498 175.809 176.300 0.012 0.000 1.170 1 M CA -0.592 54.718 55.300 0.015 0.000 1.009 1 M CB 1.224 33.833 32.600 0.016 0.000 1.672 1 M HN 0.381 nan 8.290 nan 0.000 0.453 2 K N 1.601 122.007 120.400 0.010 0.000 2.422 2 K HA 0.451 4.771 4.320 -0.000 0.000 0.251 2 K C -1.017 175.586 176.600 0.005 0.000 0.933 2 K CA -0.742 55.549 56.287 0.008 0.000 0.798 2 K CB 2.871 35.374 32.500 0.004 0.000 1.238 2 K HN 0.546 nan 8.250 nan 0.000 0.428 3 K N 1.708 122.115 120.400 0.011 0.000 2.248 3 K HA 0.278 4.598 4.320 -0.000 0.000 0.281 3 K C -0.795 175.813 176.600 0.014 0.000 1.054 3 K CA -0.482 55.812 56.287 0.012 0.000 0.903 3 K CB 0.836 33.349 32.500 0.021 0.000 1.077 3 K HN 0.261 nan 8.250 nan 0.000 0.474 4 V N 5.106 125.015 119.914 -0.009 0.000 2.364 4 V HA 0.209 4.329 4.120 -0.000 0.000 0.272 4 V C -0.421 175.668 176.094 -0.009 0.000 1.036 4 V CA -0.570 61.718 62.300 -0.020 0.000 0.880 4 V CB 1.021 32.801 31.823 -0.071 0.000 0.991 4 V HN 0.818 nan 8.190 nan 0.000 0.460 5 E N 3.513 123.726 120.200 0.022 0.000 2.158 5 E HA 0.745 5.095 4.350 -0.000 0.000 0.271 5 E C -0.451 176.113 176.600 -0.060 0.000 0.911 5 E CA -0.581 55.836 56.400 0.030 0.000 0.767 5 E CB 2.218 32.004 29.700 0.144 0.000 1.120 5 E HN 0.761 nan 8.360 nan 0.000 0.405 6 A N 4.129 126.904 122.820 -0.075 0.000 2.330 6 A HA 0.512 4.832 4.320 -0.000 0.000 0.313 6 A C -0.783 176.745 177.584 -0.093 0.000 1.124 6 A CA -0.726 51.231 52.037 -0.133 0.000 0.774 6 A CB 0.711 19.646 19.000 -0.108 0.000 1.198 6 A HN 0.483 nan 8.150 nan 0.000 0.465 7 I N 4.622 125.116 120.570 -0.127 0.000 2.307 7 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 7 I C 0.090 176.166 176.117 -0.067 0.000 1.021 7 I CA -0.046 61.217 61.300 -0.062 0.000 1.224 7 I CB 0.184 38.167 38.000 -0.028 0.000 1.376 7 I HN 0.712 nan 8.210 nan 0.000 0.470 8 I N 3.378 123.922 120.570 -0.042 0.000 3.239 8 I HA 0.630 4.800 4.170 -0.000 0.000 0.314 8 I C -0.118 175.986 176.117 -0.022 0.000 1.126 8 I CA -1.418 59.859 61.300 -0.038 0.000 0.973 8 I CB 1.775 39.752 38.000 -0.039 0.000 1.252 8 I HN 0.318 nan 8.210 nan 0.000 0.463 9 R N 1.676 122.164 120.500 -0.020 0.000 2.537 9 R HA 0.225 4.565 4.340 -0.000 0.000 0.280 9 R C -1.853 174.442 176.300 -0.008 0.000 1.058 9 R CA -1.107 54.986 56.100 -0.012 0.000 1.057 9 R CB 0.205 30.498 30.300 -0.011 0.000 0.973 9 R HN 0.456 nan 8.270 nan 0.000 0.438 10 P HA -0.221 nan 4.420 nan 0.000 0.218 10 P C 0.753 178.052 177.300 -0.002 0.000 1.148 10 P CA 1.156 64.255 63.100 -0.002 0.000 0.822 10 P CB 0.142 31.843 31.700 0.001 0.000 0.784 11 E N -0.169 120.030 120.200 -0.002 0.000 2.478 11 E HA -0.131 4.219 4.350 -0.000 0.000 0.198 11 E C 1.026 177.624 176.600 -0.003 0.000 1.046 11 E CA 0.937 57.336 56.400 -0.002 0.000 0.870 11 E CB -0.450 29.249 29.700 -0.001 0.000 0.818 11 E HN 0.183 nan 8.360 nan 0.000 0.527 12 K N 0.505 120.901 120.400 -0.006 0.000 2.374 12 K HA 0.109 4.429 4.320 -0.000 0.000 0.196 12 K C 1.815 178.411 176.600 -0.006 0.000 1.023 12 K CA -0.124 56.159 56.287 -0.007 0.000 1.103 12 K CB -0.004 32.488 32.500 -0.012 0.000 0.848 12 K HN 0.130 nan 8.250 nan 0.000 0.528 13 L N 2.033 123.253 121.223 -0.005 0.000 2.012 13 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 13 L C 1.863 178.734 176.870 0.001 0.000 1.073 13 L CA 2.019 56.857 54.840 -0.003 0.000 0.748 13 L CB -0.250 41.809 42.059 -0.001 0.000 0.891 13 L HN 0.032 nan 8.230 nan 0.000 0.431 14 E N -0.113 120.088 120.200 0.002 0.000 2.077 14 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 14 E C 2.363 178.966 176.600 0.005 0.000 0.989 14 E CA 1.788 58.190 56.400 0.004 0.000 0.800 14 E CB -0.355 29.347 29.700 0.004 0.000 0.746 14 E HN 0.613 nan 8.360 nan 0.000 0.452 15 I N 0.506 121.077 120.570 0.003 0.000 2.202 15 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 15 I C 2.412 178.533 176.117 0.006 0.000 1.091 15 I CA 0.640 61.943 61.300 0.004 0.000 1.368 15 I CB -0.233 37.768 38.000 0.001 0.000 1.058 15 I HN -0.081 nan 8.210 nan 0.000 0.410 16 V N 1.048 120.963 119.914 0.002 0.000 2.295 16 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 16 V C 2.517 178.618 176.094 0.012 0.000 1.049 16 V CA 2.102 64.403 62.300 0.002 0.000 1.024 16 V CB -0.726 31.092 31.823 -0.009 0.000 0.648 16 V HN 0.426 nan 8.190 nan 0.000 0.447 17 K N 0.010 120.418 120.400 0.012 0.000 2.057 17 K HA -0.242 4.078 4.320 -0.000 0.000 0.207 17 K C 2.211 178.828 176.600 0.028 0.000 1.049 17 K CA 1.548 57.847 56.287 0.021 0.000 0.931 17 K CB -0.056 32.453 32.500 0.015 0.000 0.714 17 K HN 0.243 nan 8.250 nan 0.000 0.440 18 K N 0.552 120.965 120.400 0.021 0.000 2.002 18 K HA -0.048 4.272 4.320 -0.000 0.000 0.209 18 K C 1.952 178.568 176.600 0.028 0.000 1.048 18 K CA 1.560 57.859 56.287 0.020 0.000 0.930 18 K CB -0.531 31.977 32.500 0.013 0.000 0.714 18 K HN 0.282 nan 8.250 nan 0.000 0.438 19 A N 0.654 123.491 122.820 0.029 0.000 1.908 19 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 19 A C 2.209 179.836 177.584 0.072 0.000 1.181 19 A CA 1.574 53.634 52.037 0.039 0.000 0.627 19 A CB -0.791 18.227 19.000 0.030 0.000 0.818 19 A HN 0.230 nan 8.150 nan 0.000 0.445 20 L N -1.068 120.206 121.223 0.085 0.000 2.046 20 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 20 L C 2.948 179.918 176.870 0.166 0.000 1.077 20 L CA 1.533 56.473 54.840 0.166 0.000 0.747 20 L CB -0.432 41.699 42.059 0.120 0.000 0.896 20 L HN 0.480 nan 8.230 nan 0.000 0.432 21 S N -0.317 115.434 115.700 0.086 0.000 2.356 21 S HA -0.215 4.255 4.470 -0.000 0.000 0.223 21 S C 1.580 176.186 174.600 0.009 0.000 1.032 21 S CA 1.706 59.932 58.200 0.043 0.000 1.005 21 S CB -0.220 62.997 63.200 0.028 0.000 0.867 21 S HN 0.410 nan 8.310 nan 0.000 0.449 22 D N 1.132 121.541 120.400 0.016 0.000 2.218 22 D HA 0.027 4.667 4.640 -0.000 0.000 0.204 22 D C 1.670 177.957 176.300 -0.022 0.000 0.976 22 D CA 1.115 55.114 54.000 -0.002 0.000 0.853 22 D CB -0.333 40.471 40.800 0.008 0.000 0.939 22 D HN 0.466 nan 8.370 nan 0.000 0.481 23 A N -0.670 122.145 122.820 -0.009 0.000 2.251 23 A HA 0.470 4.790 4.320 -0.000 0.000 0.209 23 A C 1.702 179.096 177.584 -0.316 0.000 1.187 23 A CA 0.882 52.880 52.037 -0.066 0.000 0.823 23 A CB -0.096 18.960 19.000 0.093 0.000 0.846 23 A HN 0.227 nan 8.150 nan 0.000 0.486 24 G N -2.066 106.574 108.800 -0.266 0.000 2.176 24 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.232 24 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.232 24 G C -0.112 174.540 174.900 -0.413 0.000 0.986 24 G CA 0.159 45.050 45.100 -0.348 0.000 0.643 24 G HN 0.499 nan 8.290 nan 0.000 0.522 25 Y N 0.858 121.158 120.300 -0.001 0.000 2.700 25 Y HA 0.445 4.995 4.550 -0.000 0.000 0.333 25 Y C 1.553 177.453 175.900 -0.000 0.000 1.036 25 Y CA -0.300 57.800 58.100 -0.001 0.000 1.287 25 Y CB 1.084 39.543 38.460 -0.001 0.000 1.132 25 Y HN 0.303 nan 8.280 nan 0.000 0.510 26 V N -0.534 119.436 119.914 0.094 0.000 3.263 26 V HA 0.367 4.487 4.120 -0.000 0.000 0.248 26 V C 1.077 177.206 176.094 0.058 0.000 1.145 26 V CA 0.537 62.872 62.300 0.059 0.000 1.107 26 V CB -0.108 31.728 31.823 0.022 0.000 0.797 26 V HN 0.673 nan 8.190 nan 0.000 0.467 27 G N 3.196 112.037 108.800 0.068 0.000 2.444 27 G HA2 0.597 4.557 3.960 -0.000 0.000 0.303 27 G HA3 0.597 4.557 3.960 -0.000 0.000 0.303 27 G C -0.393 174.538 174.900 0.051 0.000 1.032 27 G CA -0.241 44.890 45.100 0.052 0.000 1.137 27 G HN 0.710 nan 8.290 nan 0.000 0.430 28 M N 0.546 120.168 119.600 0.037 0.000 2.531 28 M HA 0.668 5.148 4.480 -0.000 0.000 0.286 28 M C -1.036 175.276 176.300 0.020 0.000 1.232 28 M CA -0.801 54.515 55.300 0.027 0.000 0.877 28 M CB 2.269 34.884 32.600 0.026 0.000 1.726 28 M HN 0.055 nan 8.290 nan 0.000 0.463 29 T N 1.729 116.292 114.554 0.015 0.000 2.829 29 T HA 0.698 5.048 4.350 -0.000 0.000 0.280 29 T C -0.849 173.858 174.700 0.011 0.000 0.999 29 T CA -0.572 61.536 62.100 0.014 0.000 0.983 29 T CB 1.902 70.779 68.868 0.014 0.000 0.968 29 T HN 0.525 nan 8.240 nan 0.000 0.446 30 V N 3.341 123.261 119.914 0.011 0.000 2.540 30 V HA 0.748 4.868 4.120 -0.000 0.000 0.302 30 V C -0.193 175.907 176.094 0.010 0.000 1.035 30 V CA -0.817 61.488 62.300 0.009 0.000 0.873 30 V CB 1.875 33.702 31.823 0.008 0.000 0.992 30 V HN 1.079 nan 8.190 nan 0.000 0.428 31 S N 2.544 118.251 115.700 0.011 0.000 2.570 31 S HA 0.682 5.152 4.470 -0.000 0.000 0.286 31 S C -0.948 173.658 174.600 0.011 0.000 1.099 31 S CA -1.062 57.145 58.200 0.011 0.000 0.913 31 S CB 2.125 65.334 63.200 0.014 0.000 1.085 31 S HN 0.664 nan 8.310 nan 0.000 0.480 32 E N 0.936 121.143 120.200 0.010 0.000 2.200 32 E HA 0.537 4.887 4.350 -0.000 0.000 0.283 32 E C -0.073 176.535 176.600 0.012 0.000 1.015 32 E CA -0.748 55.658 56.400 0.010 0.000 0.819 32 E CB 1.491 31.196 29.700 0.008 0.000 1.081 32 E HN 0.602 nan 8.360 nan 0.000 0.397 33 V N -0.083 119.840 119.914 0.014 0.000 3.156 33 V HA 0.615 4.735 4.120 -0.000 0.000 0.311 33 V C -0.904 175.200 176.094 0.017 0.000 1.208 33 V CA -1.060 61.250 62.300 0.018 0.000 1.063 33 V CB 2.127 33.965 31.823 0.025 0.000 1.098 33 V HN 0.475 nan 8.190 nan 0.000 0.452 34 K N 0.055 120.466 120.400 0.019 0.000 2.371 34 K HA 0.792 5.112 4.320 -0.000 0.000 0.251 34 K C -0.464 176.150 176.600 0.023 0.000 0.934 34 K CA -0.237 56.061 56.287 0.019 0.000 0.798 34 K CB 2.318 34.828 32.500 0.016 0.000 1.204 34 K HN 1.244 nan 8.250 nan 0.000 0.427 35 G N 1.346 110.159 108.800 0.022 0.000 2.642 35 G HA2 0.673 4.633 3.960 -0.000 0.000 0.293 35 G HA3 0.673 4.633 3.960 -0.000 0.000 0.293 35 G C -1.353 173.560 174.900 0.023 0.000 1.341 35 G CA -0.880 44.237 45.100 0.027 0.000 0.916 35 G HN 0.636 nan 8.290 nan 0.000 0.474 36 R N -0.495 120.020 120.500 0.026 0.000 2.795 36 R HA 0.806 5.146 4.340 -0.000 0.000 0.275 36 R C 0.071 176.386 176.300 0.024 0.000 0.981 36 R CA -0.811 55.302 56.100 0.021 0.000 0.917 36 R CB 1.758 32.070 30.300 0.019 0.000 1.202 36 R HN 0.773 nan 8.270 nan 0.000 0.469 37 G N 0.274 109.085 108.800 0.018 0.000 2.557 37 G HA2 0.363 4.323 3.960 -0.000 0.000 0.302 37 G HA3 0.363 4.323 3.960 -0.000 0.000 0.302 37 G C 0.699 175.610 174.900 0.018 0.000 1.311 37 G CA -0.849 44.262 45.100 0.019 0.000 1.030 37 G HN 0.335 nan 8.290 nan 0.000 0.509 38 V N -0.074 119.850 119.914 0.017 0.000 2.287 38 V HA 0.051 4.171 4.120 -0.000 0.000 0.248 38 V C 1.928 178.028 176.094 0.011 0.000 1.053 38 V CA 2.633 64.943 62.300 0.016 0.000 1.027 38 V CB -1.541 30.291 31.823 0.015 0.000 0.646 38 V HN 0.932 nan 8.190 nan 0.000 0.447 39 Q N -0.728 119.076 119.800 0.007 0.000 2.322 39 Q HA 0.539 4.879 4.340 -0.000 0.000 0.265 39 Q C 0.914 176.915 176.000 0.002 0.000 0.985 39 Q CA 0.523 56.328 55.803 0.004 0.000 0.849 39 Q CB 1.093 nan 28.738 nan 0.000 1.274 39 Q HN 1.031 nan 8.270 nan 0.000 0.449 40 G N 0.756 109.557 108.800 0.002 0.000 4.526 40 G HA2 0.224 4.184 3.960 -0.000 0.000 0.217 40 G HA3 0.224 4.184 3.960 -0.000 0.000 0.217 40 G C 1.429 176.328 174.900 -0.001 0.000 1.428 40 G CA 1.099 46.198 45.100 -0.001 0.000 0.928 40 G HN 2.869 nan 8.290 nan 0.000 0.639 41 G N -0.140 108.659 108.800 -0.002 0.000 2.712 41 G HA2 0.295 4.255 3.960 -0.000 0.000 0.686 41 G HA3 0.295 4.255 3.960 -0.000 0.000 0.686 41 G C 0.135 175.027 174.900 -0.014 0.000 1.321 41 G CA 0.148 45.247 45.100 -0.002 0.000 0.813 41 G HN 2.214 nan 8.290 nan 0.000 0.599 42 I N -1.524 119.035 120.570 -0.018 0.000 2.634 42 I HA 0.612 4.782 4.170 -0.000 0.000 0.284 42 I C 0.268 176.341 176.117 -0.073 0.000 1.124 42 I CA -0.881 60.396 61.300 -0.039 0.000 1.417 42 I CB 1.188 39.168 38.000 -0.034 0.000 1.396 42 I HN 0.391 nan 8.210 nan 0.000 0.571 43 V N 5.946 125.801 119.914 -0.098 0.000 2.326 43 V HA 0.406 4.526 4.120 -0.000 0.000 0.281 43 V C 0.197 176.159 176.094 -0.220 0.000 1.015 43 V CA -0.465 61.744 62.300 -0.152 0.000 0.823 43 V CB 0.765 32.531 31.823 -0.096 0.000 1.009 43 V HN 0.792 nan 8.190 nan 0.000 0.436 44 E N 3.822 123.764 120.200 -0.431 0.000 2.405 44 E HA 0.655 5.005 4.350 -0.000 0.000 0.249 44 E C -0.748 175.542 176.600 -0.516 0.000 1.028 44 E CA -0.916 55.201 56.400 -0.471 0.000 0.897 44 E CB 2.113 31.492 29.700 -0.535 0.000 1.262 44 E HN 0.520 nan 8.360 nan 0.000 0.442 45 R N 0.617 120.984 120.500 -0.222 0.000 2.574 45 R HA 0.223 4.563 4.340 -0.000 0.000 0.288 45 R C 0.065 176.558 176.300 0.321 0.000 1.004 45 R CA -0.329 55.792 56.100 0.036 0.000 0.895 45 R CB 1.544 31.857 30.300 0.021 0.000 1.191 45 R HN 0.609 nan 8.270 nan 0.000 0.444 46 Y N 2.402 122.876 120.300 0.291 0.000 2.226 46 Y HA 0.121 4.671 4.550 0.000 0.000 0.281 46 Y C 1.380 177.343 175.900 0.104 0.000 1.107 46 Y CA 0.594 58.830 58.100 0.225 0.000 1.109 46 Y CB 0.359 38.911 38.460 0.153 0.000 1.047 46 Y HN 0.301 nan 8.280 nan 0.000 0.494 47 R N -0.608 119.687 120.500 -0.342 0.000 2.125 47 R HA 0.276 4.616 4.340 -0.000 0.000 0.195 47 R C 1.725 177.932 176.300 -0.155 0.000 1.138 47 R CA 1.176 57.032 56.100 -0.407 0.000 1.123 47 R CB -0.495 29.424 30.300 -0.634 0.000 1.049 47 R HN 0.482 nan 8.270 nan 0.000 0.503 48 G N 0.413 109.155 108.800 -0.097 0.000 3.146 48 G HA2 0.181 4.141 3.960 -0.000 0.000 0.238 48 G HA3 0.181 4.141 3.960 -0.000 0.000 0.238 48 G C -0.011 174.891 174.900 0.004 0.000 1.022 48 G CA -0.139 44.939 45.100 -0.037 0.000 0.880 48 G HN 0.050 nan 8.290 nan 0.000 0.533 49 R N 0.064 120.589 120.500 0.040 0.000 2.888 49 R HA 0.686 5.026 4.340 -0.000 0.000 0.264 49 R C -1.004 175.367 176.300 0.118 0.000 1.045 49 R CA -0.737 55.405 56.100 0.071 0.000 0.962 49 R CB 1.192 31.540 30.300 0.080 0.000 1.210 49 R HN 0.068 nan 8.270 nan 0.000 0.479 50 E N 0.376 120.628 120.200 0.087 0.000 2.214 50 E HA 0.401 4.751 4.350 -0.000 0.000 0.274 50 E C -1.229 175.446 176.600 0.125 0.000 0.977 50 E CA -0.726 55.697 56.400 0.038 0.000 0.827 50 E CB 1.442 31.125 29.700 -0.027 0.000 1.130 50 E HN 0.527 nan 8.360 nan 0.000 0.394 51 Y N -0.824 119.501 120.300 0.043 0.000 2.553 51 Y HA 0.662 5.212 4.550 -0.000 0.000 0.347 51 Y C -1.127 174.785 175.900 0.020 0.000 1.019 51 Y CA -1.341 56.778 58.100 0.031 0.000 1.032 51 Y CB 0.808 39.286 38.460 0.031 0.000 1.284 51 Y HN 0.269 nan 8.280 nan 0.000 0.466 52 I N 2.900 123.556 120.570 0.143 0.000 2.377 52 I HA 0.489 4.659 4.170 -0.000 0.000 0.293 52 I C -0.908 175.283 176.117 0.123 0.000 0.987 52 I CA -1.268 60.064 61.300 0.053 0.000 1.185 52 I CB 1.884 39.906 38.000 0.038 0.000 1.341 52 I HN 0.465 nan 8.210 nan 0.000 0.455 53 V N 5.422 125.383 119.914 0.078 0.000 2.333 53 V HA 0.089 4.209 4.120 -0.000 0.000 0.274 53 V C 0.537 176.656 176.094 0.042 0.000 1.028 53 V CA -0.133 62.217 62.300 0.083 0.000 0.851 53 V CB 1.277 33.154 31.823 0.091 0.000 1.000 53 V HN 0.772 nan 8.190 nan 0.000 0.456 54 D N 3.960 124.383 120.400 0.039 0.000 2.091 54 D HA 0.011 4.651 4.640 -0.000 0.000 0.199 54 D C 0.642 176.955 176.300 0.022 0.000 0.980 54 D CA 1.247 55.263 54.000 0.026 0.000 0.831 54 D CB 0.245 41.059 40.800 0.025 0.000 0.987 54 D HN 0.456 nan 8.370 nan 0.000 0.460 55 L N 1.709 122.946 121.223 0.023 0.000 2.275 55 L HA 0.384 4.724 4.340 -0.000 0.000 0.288 55 L C 0.031 176.914 176.870 0.021 0.000 1.046 55 L CA -0.644 54.208 54.840 0.020 0.000 0.805 55 L CB 1.572 43.642 42.059 0.019 0.000 1.193 55 L HN 0.092 nan 8.230 nan 0.000 0.426 56 I N 0.820 121.401 120.570 0.018 0.000 2.689 56 I HA 0.608 4.778 4.170 -0.000 0.000 0.299 56 I C -2.618 173.507 176.117 0.014 0.000 1.059 56 I CA -2.894 58.416 61.300 0.017 0.000 1.055 56 I CB 1.998 40.006 38.000 0.013 0.000 1.243 56 I HN 0.257 nan 8.210 nan 0.000 0.425 57 P HA 0.144 nan 4.420 nan 0.000 0.262 57 P C -1.021 176.284 177.300 0.009 0.000 1.182 57 P CA 0.184 63.290 63.100 0.011 0.000 0.761 57 P CB 0.426 32.132 31.700 0.010 0.000 0.795 58 K N 1.383 121.788 120.400 0.009 0.000 2.439 58 K HA 0.632 4.952 4.320 -0.000 0.000 0.260 58 K C -1.084 175.520 176.600 0.006 0.000 1.032 58 K CA -0.976 55.314 56.287 0.006 0.000 0.882 58 K CB 1.906 34.410 32.500 0.007 0.000 1.420 58 K HN 0.043 nan 8.250 nan 0.000 0.455 59 V N 1.360 121.275 119.914 0.001 0.000 2.495 59 V HA 0.338 4.458 4.120 -0.000 0.000 0.298 59 V C -0.248 175.846 176.094 0.000 0.000 1.031 59 V CA -0.889 61.412 62.300 0.002 0.000 0.871 59 V CB 1.841 33.663 31.823 -0.001 0.000 0.988 59 V HN 0.555 nan 8.190 nan 0.000 0.432 60 K N 5.361 125.765 120.400 0.007 0.000 2.234 60 K HA 0.607 4.927 4.320 -0.000 0.000 0.277 60 K C -1.118 175.485 176.600 0.005 0.000 1.038 60 K CA -0.442 55.852 56.287 0.011 0.000 0.888 60 K CB 0.848 33.364 32.500 0.028 0.000 1.091 60 K HN 0.616 nan 8.250 nan 0.000 0.467 61 I N 3.730 124.297 120.570 -0.005 0.000 2.412 61 I HA 0.238 4.408 4.170 -0.000 0.000 0.296 61 I C -0.337 175.777 176.117 -0.004 0.000 0.987 61 I CA -0.667 60.629 61.300 -0.006 0.000 1.180 61 I CB 1.797 39.786 38.000 -0.017 0.000 1.340 61 I HN 0.562 nan 8.210 nan 0.000 0.455 62 E N 5.977 126.179 120.200 0.003 0.000 2.224 62 E HA 0.583 4.933 4.350 -0.000 0.000 0.265 62 E C -1.480 175.121 176.600 0.001 0.000 0.878 62 E CA -0.809 55.594 56.400 0.006 0.000 0.759 62 E CB 3.012 32.722 29.700 0.017 0.000 1.164 62 E HN 0.213 nan 8.360 nan 0.000 0.414 63 L N 3.114 124.331 121.223 -0.010 0.000 2.438 63 L HA 0.398 4.738 4.340 -0.000 0.000 0.270 63 L C -1.520 175.344 176.870 -0.011 0.000 0.972 63 L CA -0.858 53.974 54.840 -0.012 0.000 0.831 63 L CB 2.060 44.091 42.059 -0.047 0.000 1.273 63 L HN 0.355 nan 8.230 nan 0.000 0.405 64 V N 5.656 125.575 119.914 0.008 0.000 2.370 64 V HA 0.720 4.840 4.120 -0.000 0.000 0.279 64 V C -0.162 175.947 176.094 0.024 0.000 1.029 64 V CA -0.322 61.986 62.300 0.012 0.000 0.870 64 V CB 1.498 33.332 31.823 0.018 0.000 0.984 64 V HN 0.648 nan 8.190 nan 0.000 0.451 65 V N 2.267 122.191 119.914 0.017 0.000 3.130 65 V HA 0.646 4.766 4.120 -0.000 0.000 0.310 65 V C -0.352 175.764 176.094 0.038 0.000 1.158 65 V CA -1.506 60.819 62.300 0.041 0.000 1.029 65 V CB 1.934 33.761 31.823 0.008 0.000 1.057 65 V HN 0.693 nan 8.190 nan 0.000 0.436 66 K N 0.971 121.406 120.400 0.058 0.000 2.436 66 K HA 0.077 4.397 4.320 -0.000 0.000 0.275 66 K C 1.142 177.762 176.600 0.034 0.000 0.999 66 K CA 0.610 56.923 56.287 0.045 0.000 0.980 66 K CB 0.806 33.338 32.500 0.053 0.000 0.919 66 K HN 0.939 nan 8.250 nan 0.000 0.484 67 E N 3.003 123.217 120.200 0.023 0.000 2.114 67 E HA -0.298 4.052 4.350 -0.000 0.000 0.199 67 E C 1.493 178.104 176.600 0.019 0.000 1.008 67 E CA 1.929 58.339 56.400 0.016 0.000 0.810 67 E CB 0.160 29.868 29.700 0.014 0.000 0.739 67 E HN 0.691 nan 8.360 nan 0.000 0.456 68 E N -0.195 120.021 120.200 0.028 0.000 2.267 68 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 68 E C 0.929 177.556 176.600 0.045 0.000 0.998 68 E CA 1.360 57.779 56.400 0.032 0.000 0.830 68 E CB -0.048 29.672 29.700 0.034 0.000 0.751 68 E HN 0.260 nan 8.360 nan 0.000 0.491 69 D N 0.641 121.076 120.400 0.059 0.000 2.339 69 D HA 0.037 4.677 4.640 -0.000 0.000 0.217 69 D C 1.873 178.167 176.300 -0.010 0.000 1.050 69 D CA 0.098 54.150 54.000 0.086 0.000 0.856 69 D CB 0.651 41.578 40.800 0.211 0.000 0.922 69 D HN 0.085 nan 8.370 nan 0.000 0.518 70 V N 1.347 121.246 119.914 -0.024 0.000 2.255 70 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 70 V C 1.920 177.979 176.094 -0.058 0.000 1.051 70 V CA 1.741 64.007 62.300 -0.057 0.000 1.018 70 V CB -0.305 31.500 31.823 -0.030 0.000 0.641 70 V HN 0.068 nan 8.190 nan 0.000 0.445 71 D N 0.005 120.390 120.400 -0.025 0.000 2.123 71 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 71 D C 2.075 178.361 176.300 -0.023 0.000 0.992 71 D CA 1.665 55.653 54.000 -0.019 0.000 0.833 71 D CB -0.488 40.311 40.800 -0.002 0.000 0.954 71 D HN 0.448 nan 8.370 nan 0.000 0.455 72 N N 0.093 118.789 118.700 -0.006 0.000 2.120 72 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 72 N C 1.715 177.197 175.510 -0.047 0.000 1.024 72 N CA 0.843 53.904 53.050 0.018 0.000 0.852 72 N CB -0.208 38.345 38.487 0.110 0.000 1.003 72 N HN -0.031 nan 8.380 nan 0.000 0.424 73 V N 1.021 120.824 119.914 -0.185 0.000 2.287 73 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 73 V C 2.297 178.296 176.094 -0.157 0.000 1.053 73 V CA 1.553 63.667 62.300 -0.310 0.000 1.027 73 V CB -0.483 31.080 31.823 -0.434 0.000 0.646 73 V HN 0.352 nan 8.190 nan 0.000 0.447 74 I N -0.083 120.419 120.570 -0.113 0.000 2.226 74 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 74 I C 2.333 178.415 176.117 -0.059 0.000 1.100 74 I CA 1.594 62.845 61.300 -0.082 0.000 1.374 74 I CB -0.521 37.441 38.000 -0.063 0.000 1.057 74 I HN 0.339 nan 8.210 nan 0.000 0.413 75 D N 1.087 121.462 120.400 -0.041 0.000 2.092 75 D HA -0.170 4.470 4.640 -0.000 0.000 0.193 75 D C 2.229 178.518 176.300 -0.019 0.000 0.994 75 D CA 1.474 55.461 54.000 -0.022 0.000 0.828 75 D CB -0.279 40.517 40.800 -0.006 0.000 0.963 75 D HN 0.321 nan 8.370 nan 0.000 0.450 76 I N 0.652 121.213 120.570 -0.015 0.000 2.163 76 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 76 I C 2.442 178.548 176.117 -0.018 0.000 1.085 76 I CA 0.772 62.071 61.300 -0.002 0.000 1.347 76 I CB -0.163 37.850 38.000 0.022 0.000 1.044 76 I HN -0.028 nan 8.210 nan 0.000 0.408 77 I N -0.038 120.506 120.570 -0.042 0.000 2.179 77 I HA -0.338 3.832 4.170 -0.000 0.000 0.242 77 I C 2.699 178.790 176.117 -0.043 0.000 1.088 77 I CA 1.301 62.572 61.300 -0.048 0.000 1.357 77 I CB -0.431 37.526 38.000 -0.072 0.000 1.051 77 I HN 0.366 nan 8.210 nan 0.000 0.409 78 C N 0.359 119.632 119.300 -0.045 0.000 2.413 78 C HA -0.192 4.268 4.460 -0.000 0.000 0.276 78 C C 2.800 177.773 174.990 -0.028 0.000 1.236 78 C CA 1.168 60.162 59.018 -0.040 0.000 1.735 78 C CB -1.032 26.685 27.740 -0.039 0.000 2.031 78 C HN 0.532 nan 8.230 nan 0.000 0.474 79 E N 0.943 121.131 120.200 -0.020 0.000 2.085 79 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 79 E C 1.427 178.020 176.600 -0.011 0.000 0.994 79 E CA 1.709 58.102 56.400 -0.012 0.000 0.801 79 E CB -0.113 29.584 29.700 -0.006 0.000 0.743 79 E HN 0.696 nan 8.360 nan 0.000 0.453 80 N N -0.882 117.811 118.700 -0.012 0.000 2.392 80 N HA 0.086 4.826 4.740 -0.000 0.000 0.177 80 N C 0.937 176.439 175.510 -0.014 0.000 1.066 80 N CA 0.679 53.723 53.050 -0.009 0.000 0.895 80 N CB 0.571 39.055 38.487 -0.004 0.000 0.988 80 N HN 0.151 nan 8.380 nan 0.000 0.457 81 A N 0.865 123.673 122.820 -0.021 0.000 2.169 81 A HA 0.090 4.410 4.320 -0.000 0.000 0.210 81 A C 0.855 178.425 177.584 -0.024 0.000 1.168 81 A CA -0.169 51.853 52.037 -0.025 0.000 0.813 81 A CB -0.092 18.887 19.000 -0.036 0.000 0.861 81 A HN 0.285 nan 8.150 nan 0.000 0.481 82 R N 0.047 120.533 120.500 -0.023 0.000 2.539 82 R HA 0.415 4.755 4.340 -0.000 0.000 0.275 82 R C 0.453 176.744 176.300 -0.016 0.000 1.077 82 R CA 0.678 56.765 56.100 -0.022 0.000 1.097 82 R CB 0.289 30.576 30.300 -0.022 0.000 1.018 82 R HN 0.105 nan 8.270 nan 0.000 0.483 83 T N -2.017 112.527 114.554 -0.015 0.000 2.958 83 T HA 0.268 4.618 4.350 -0.000 0.000 0.256 83 T C 1.306 175.999 174.700 -0.011 0.000 0.983 83 T CA 0.215 62.308 62.100 -0.012 0.000 0.924 83 T CB 0.462 69.323 68.868 -0.011 0.000 1.136 83 T HN 0.929 nan 8.240 nan 0.000 0.506 84 G N 1.872 110.665 108.800 -0.012 0.000 2.195 84 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.246 84 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.246 84 G C -0.124 174.770 174.900 -0.011 0.000 0.984 84 G CA -0.080 45.013 45.100 -0.011 0.000 0.633 84 G HN 0.640 nan 8.290 nan 0.000 0.525 85 N N 1.462 120.155 118.700 -0.011 0.000 2.487 85 N HA 0.511 5.251 4.740 -0.000 0.000 0.292 85 N C -2.792 172.711 175.510 -0.012 0.000 1.108 85 N CA -1.353 51.691 53.050 -0.011 0.000 0.956 85 N CB 1.202 39.683 38.487 -0.011 0.000 1.176 85 N HN -0.008 nan 8.380 nan 0.000 0.484 86 P HA 0.055 nan 4.420 nan 0.000 0.264 86 P C 0.712 178.005 177.300 -0.011 0.000 1.183 86 P CA 0.809 63.903 63.100 -0.010 0.000 0.763 86 P CB 0.294 31.989 31.700 -0.008 0.000 0.807 87 G N 2.529 111.323 108.800 -0.011 0.000 2.148 87 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.203 87 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.203 87 G C 0.799 175.688 174.900 -0.018 0.000 0.993 87 G CA -0.008 45.085 45.100 -0.012 0.000 0.661 87 G HN 0.436 nan 8.290 nan 0.000 0.518 88 D N 0.527 120.913 120.400 -0.023 0.000 2.178 88 D HA 0.356 4.996 4.640 -0.000 0.000 0.202 88 D C 1.784 178.058 176.300 -0.043 0.000 0.974 88 D CA 2.581 56.563 54.000 -0.030 0.000 0.841 88 D CB 0.043 40.825 40.800 -0.031 0.000 0.953 88 D HN 1.692 nan 8.370 nan 0.000 0.478 89 G N -0.635 108.135 108.800 -0.050 0.000 2.373 89 G HA2 0.005 3.965 3.960 -0.000 0.000 0.634 89 G HA3 0.005 3.965 3.960 -0.000 0.000 0.634 89 G C -1.284 173.543 174.900 -0.122 0.000 1.267 89 G CA -0.819 44.235 45.100 -0.077 0.000 1.008 89 G HN -0.019 nan 8.290 nan 0.000 0.497 90 K N -0.713 119.560 120.400 -0.212 0.000 2.477 90 K HA 0.709 5.029 4.320 -0.000 0.000 0.255 90 K C -0.828 175.432 176.600 -0.567 0.000 0.952 90 K CA -0.725 55.339 56.287 -0.372 0.000 0.826 90 K CB 2.586 34.801 32.500 -0.476 0.000 1.331 90 K HN 0.586 nan 8.250 nan 0.000 0.437 91 I N 1.897 122.125 120.570 -0.570 0.000 2.465 91 I HA 0.426 4.596 4.170 -0.000 0.000 0.291 91 I C -0.973 174.821 176.117 -0.537 0.000 1.014 91 I CA -0.899 60.108 61.300 -0.487 0.000 1.093 91 I CB 0.953 38.819 38.000 -0.224 0.000 1.267 91 I HN 0.314 nan 8.210 nan 0.000 0.431 92 F N 4.853 124.791 119.950 -0.020 0.000 2.508 92 F HA 0.575 5.102 4.527 -0.000 0.000 0.325 92 F C -0.091 175.696 175.800 -0.021 0.000 1.090 92 F CA -1.134 56.856 58.000 -0.018 0.000 0.945 92 F CB 1.724 40.716 39.000 -0.014 0.000 1.156 92 F HN -0.052 nan 8.300 nan 0.000 0.463 93 V N 4.604 124.618 119.914 0.167 0.000 2.384 93 V HA 0.488 4.608 4.120 -0.000 0.000 0.287 93 V C -0.127 176.011 176.094 0.073 0.000 1.020 93 V CA -0.637 61.713 62.300 0.083 0.000 0.850 93 V CB 1.477 33.324 31.823 0.041 0.000 0.987 93 V HN 0.586 nan 8.190 nan 0.000 0.436 94 I N 6.998 127.599 120.570 0.053 0.000 2.465 94 I HA 0.426 4.596 4.170 -0.000 0.000 0.291 94 I C -2.311 173.817 176.117 0.019 0.000 1.014 94 I CA -2.195 59.124 61.300 0.032 0.000 1.093 94 I CB 3.029 41.048 38.000 0.031 0.000 1.267 94 I HN 0.423 nan 8.210 nan 0.000 0.431 95 P HA 0.084 nan 4.420 nan 0.000 0.271 95 P C -0.779 176.525 177.300 0.008 0.000 1.216 95 P CA -0.038 63.067 63.100 0.009 0.000 0.771 95 P CB 1.204 32.907 31.700 0.005 0.000 0.864 96 V N 4.297 124.216 119.914 0.009 0.000 2.409 96 V HA 0.152 4.272 4.120 -0.000 0.000 0.291 96 V C 1.295 177.394 176.094 0.007 0.000 1.020 96 V CA -0.118 62.187 62.300 0.008 0.000 0.848 96 V CB 1.284 33.113 31.823 0.010 0.000 0.990 96 V HN 0.528 nan 8.190 nan 0.000 0.430 97 E N 3.263 123.466 120.200 0.006 0.000 2.318 97 E HA 0.141 4.491 4.350 -0.000 0.000 0.193 97 E C 0.763 177.366 176.600 0.006 0.000 0.998 97 E CA 0.212 56.615 56.400 0.005 0.000 0.859 97 E CB 0.685 30.387 29.700 0.004 0.000 0.812 97 E HN 0.518 nan 8.360 nan 0.000 0.492 98 R N 0.171 120.675 120.500 0.007 0.000 2.561 98 R HA 0.329 4.669 4.340 -0.000 0.000 0.266 98 R C -2.042 174.263 176.300 0.008 0.000 1.091 98 R CA -0.399 55.706 56.100 0.007 0.000 0.927 98 R CB 1.764 32.067 30.300 0.006 0.000 1.240 98 R HN -0.151 nan 8.270 nan 0.000 0.449 99 V N 4.079 123.999 119.914 0.010 0.000 2.588 99 V HA 0.584 4.704 4.120 -0.000 0.000 0.304 99 V C -0.827 175.273 176.094 0.010 0.000 1.042 99 V CA -0.760 61.546 62.300 0.011 0.000 0.877 99 V CB 1.916 33.747 31.823 0.014 0.000 0.996 99 V HN 0.513 nan 8.190 nan 0.000 0.425 100 V N 4.259 124.179 119.914 0.009 0.000 2.531 100 V HA 0.509 4.629 4.120 -0.000 0.000 0.301 100 V C 0.000 176.099 176.094 0.008 0.000 1.034 100 V CA -0.874 61.431 62.300 0.008 0.000 0.865 100 V CB 1.919 33.746 31.823 0.007 0.000 0.995 100 V HN 0.908 nan 8.190 nan 0.000 0.424 101 R N 3.191 123.696 120.500 0.008 0.000 2.316 101 R HA 0.357 4.697 4.340 -0.000 0.000 0.314 101 R C 0.707 177.011 176.300 0.007 0.000 1.069 101 R CA -0.184 55.920 56.100 0.008 0.000 0.959 101 R CB 1.204 31.509 30.300 0.008 0.000 0.987 101 R HN 0.591 nan 8.270 nan 0.000 0.446 102 V N 5.238 125.156 119.914 0.007 0.000 2.287 102 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 102 V C 2.497 178.594 176.094 0.005 0.000 1.053 102 V CA 2.274 64.578 62.300 0.006 0.000 1.027 102 V CB -0.683 31.143 31.823 0.006 0.000 0.646 102 V HN 0.806 nan 8.190 nan 0.000 0.447 103 R N 0.149 120.652 120.500 0.005 0.000 2.081 103 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 103 R C 2.250 178.552 176.300 0.004 0.000 1.131 103 R CA 2.170 58.272 56.100 0.004 0.000 0.960 103 R CB -0.225 30.077 30.300 0.004 0.000 0.856 103 R HN 0.706 nan 8.270 nan 0.000 0.436 104 T N -3.289 111.268 114.554 0.004 0.000 2.971 104 T HA 0.225 4.575 4.350 -0.000 0.000 0.252 104 T C 0.577 175.279 174.700 0.004 0.000 1.022 104 T CA -0.173 61.929 62.100 0.004 0.000 0.980 104 T CB 0.361 69.232 68.868 0.004 0.000 1.044 104 T HN 0.176 nan 8.240 nan 0.000 0.501 105 K N 1.119 121.522 120.400 0.004 0.000 3.209 105 K HA -0.151 4.169 4.320 -0.000 0.000 0.289 105 K C -0.499 176.104 176.600 0.005 0.000 1.191 105 K CA 0.652 56.941 56.287 0.004 0.000 0.851 105 K CB -1.719 30.783 32.500 0.004 0.000 1.242 105 K HN 0.680 nan 8.250 nan 0.000 0.480 106 E N 0.956 121.159 120.200 0.005 0.000 2.422 106 E HA 0.053 4.403 4.350 -0.000 0.000 0.260 106 E C 0.295 176.899 176.600 0.006 0.000 1.108 106 E CA 0.471 56.875 56.400 0.005 0.000 0.943 106 E CB 0.540 30.243 29.700 0.006 0.000 0.961 106 E HN 0.137 nan 8.360 nan 0.000 0.443 107 E N -0.001 120.203 120.200 0.007 0.000 2.378 107 E HA 0.505 4.855 4.350 -0.000 0.000 0.265 107 E C 0.266 176.872 176.600 0.009 0.000 0.932 107 E CA -0.597 55.807 56.400 0.008 0.000 0.795 107 E CB 1.766 31.470 29.700 0.007 0.000 1.296 107 E HN 0.636 nan 8.360 nan 0.000 0.438 108 G N 1.120 109.926 108.800 0.010 0.000 2.552 108 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.265 108 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.265 108 G C 0.526 175.435 174.900 0.014 0.000 1.234 108 G CA 0.648 45.755 45.100 0.012 0.000 0.944 108 G HN 0.512 nan 8.290 nan 0.000 0.568 109 K N 0.670 121.078 120.400 0.014 0.000 2.209 109 K HA 0.054 4.374 4.320 -0.000 0.000 0.204 109 K C 2.423 179.031 176.600 0.014 0.000 1.048 109 K CA 2.007 58.304 56.287 0.016 0.000 0.940 109 K CB -0.201 32.308 32.500 0.015 0.000 0.729 109 K HN 0.528 nan 8.250 nan 0.000 0.451 110 E N 0.104 120.311 120.200 0.010 0.000 2.118 110 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 110 E C 1.812 178.418 176.600 0.010 0.000 0.992 110 E CA 1.435 57.840 56.400 0.008 0.000 0.804 110 E CB -0.204 29.500 29.700 0.007 0.000 0.741 110 E HN 0.368 nan 8.360 nan 0.000 0.458 111 A N 0.112 122.939 122.820 0.011 0.000 2.067 111 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 111 A C 2.017 179.611 177.584 0.016 0.000 1.156 111 A CA 0.642 52.686 52.037 0.012 0.000 0.683 111 A CB -0.282 18.725 19.000 0.012 0.000 0.808 111 A HN 0.175 nan 8.150 nan 0.000 0.455 112 L N -0.495 120.740 121.223 0.019 0.000 2.209 112 L HA 0.102 4.442 4.340 -0.000 0.000 0.207 112 L C 0.344 177.228 176.870 0.023 0.000 1.094 112 L CA -0.075 54.780 54.840 0.026 0.000 0.790 112 L CB -0.436 41.644 42.059 0.036 0.000 0.932 112 L HN 0.248 nan 8.230 nan 0.000 0.447 113 L N 1.479 122.712 121.223 0.016 0.000 2.660 113 L HA -0.094 4.246 4.340 -0.000 0.000 0.272 113 L C 0.363 177.238 176.870 0.007 0.000 1.194 113 L CA 0.701 55.545 54.840 0.008 0.000 0.945 113 L CB -0.022 42.039 42.059 0.004 0.000 1.212 113 L HN 0.246 nan 8.230 nan 0.000 0.490 114 E N 0.000 120.203 120.200 0.005 0.000 2.725 114 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 114 E CA 0.000 56.403 56.400 0.005 0.000 0.976 114 E CB 0.000 29.706 29.700 0.011 0.000 0.812 114 E HN 0.000 nan 8.360 nan 0.000 0.440