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 3e1a_1_F DATA FIRST_RESID 1 DATA SEQUENCE ARIAGINIPD HKHAVIALTS IYGVGKTRSK AILAAAGIAE DVKISELSEG DATA SEQUENCE QIDTLRDEVA KFVVEGDLRR EISMSIKRLM DLGCYRGLRH RRGLPVRGQR DATA SEQUENCE TKTNARTRKG PRKP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 R N 0.101 120.611 120.500 0.017 0.000 3.610 2 R HA -0.179 4.161 4.340 -0.000 0.000 0.274 2 R C -0.681 175.629 176.300 0.017 0.000 1.123 2 R CA 0.851 56.959 56.100 0.014 0.000 0.747 2 R CB -2.114 28.192 30.300 0.011 0.000 1.149 2 R HN 0.628 nan 8.270 nan 0.000 0.471 3 I N 1.461 122.045 120.570 0.023 0.000 2.775 3 I HA -0.053 4.116 4.170 -0.000 0.000 0.290 3 I C 1.523 177.650 176.117 0.016 0.000 1.203 3 I CA 0.733 62.048 61.300 0.026 0.000 1.433 3 I CB 0.485 38.510 38.000 0.042 0.000 1.354 3 I HN 0.348 nan 8.210 nan 0.000 0.579 4 A N 4.852 127.677 122.820 0.008 0.000 2.547 4 A HA 0.549 4.869 4.320 -0.000 0.000 0.233 4 A C 0.661 178.246 177.584 0.001 0.000 1.067 4 A CA 0.697 52.734 52.037 0.001 0.000 0.763 4 A CB -0.100 18.893 19.000 -0.011 0.000 1.007 4 A HN 1.110 nan 8.150 nan 0.000 0.506 5 G N -0.982 107.824 108.800 0.009 0.000 2.356 5 G HA2 0.352 4.312 3.960 -0.000 0.000 0.288 5 G HA3 0.352 4.312 3.960 -0.000 0.000 0.288 5 G C -0.150 174.778 174.900 0.047 0.000 1.302 5 G CA -0.148 44.970 45.100 0.030 0.000 0.887 5 G HN 0.647 nan 8.290 nan 0.000 0.521 6 I N 0.436 121.056 120.570 0.084 0.000 4.244 6 I HA 0.182 4.352 4.170 -0.000 0.000 0.318 6 I C 0.664 176.803 176.117 0.038 0.000 1.282 6 I CA 0.501 61.847 61.300 0.078 0.000 1.276 6 I CB 0.236 38.330 38.000 0.157 0.000 1.183 6 I HN 0.668 nan 8.210 nan 0.000 0.431 7 N N 2.717 121.444 118.700 0.045 0.000 2.380 7 N HA 0.349 5.089 4.740 -0.000 0.000 0.290 7 N C -1.020 174.495 175.510 0.009 0.000 1.236 7 N CA -0.347 52.706 53.050 0.004 0.000 0.780 7 N CB 3.303 41.773 38.487 -0.029 0.000 1.438 7 N HN -0.071 nan 8.380 nan 0.000 0.491 8 I N -2.017 118.548 120.570 -0.008 0.000 2.533 8 I HA 0.572 4.742 4.170 -0.000 0.000 0.290 8 I C -2.786 173.319 176.117 -0.020 0.000 1.056 8 I CA -2.312 58.980 61.300 -0.012 0.000 1.057 8 I CB 0.082 38.068 38.000 -0.022 0.000 1.240 8 I HN 0.314 nan 8.210 nan 0.000 0.423 9 P HA 0.131 nan 4.420 nan 0.000 0.264 9 P C -0.930 176.332 177.300 -0.063 0.000 1.179 9 P CA 0.521 63.606 63.100 -0.025 0.000 0.763 9 P CB 0.318 32.007 31.700 -0.017 0.000 0.806 10 D N 0.737 121.107 120.400 -0.050 0.000 2.420 10 D HA 0.287 4.927 4.640 -0.000 0.000 0.255 10 D C -0.109 176.179 176.300 -0.019 0.000 1.185 10 D CA -0.396 53.559 54.000 -0.075 0.000 0.904 10 D CB -0.087 40.746 40.800 0.055 0.000 1.102 10 D HN 0.479 nan 8.370 nan 0.000 0.534 11 H N 0.160 119.193 119.070 -0.062 0.000 4.646 11 H HA -0.179 4.377 4.556 -0.000 0.000 0.103 11 H C 0.111 175.339 175.328 -0.167 0.000 0.618 11 H CA 1.465 57.453 56.048 -0.099 0.000 1.198 11 H CB -0.966 28.750 29.762 -0.077 0.000 0.575 11 H HN 0.351 nan 8.280 nan 0.000 0.644 12 K N 2.916 123.294 120.400 -0.036 0.000 2.494 12 K HA 0.044 4.364 4.320 -0.000 0.000 0.273 12 K C 0.623 177.149 176.600 -0.123 0.000 0.970 12 K CA 0.343 56.599 56.287 -0.052 0.000 0.963 12 K CB 0.304 32.816 32.500 0.021 0.000 0.913 12 K HN 0.453 nan 8.250 nan 0.000 0.502 13 H N -0.010 119.076 119.070 0.027 0.000 2.581 13 H HA 0.083 4.639 4.556 -0.000 0.000 0.369 13 H C 1.481 176.818 175.328 0.016 0.000 1.351 13 H CA 0.195 56.255 56.048 0.019 0.000 1.434 13 H CB 0.726 30.500 29.762 0.019 0.000 1.558 13 H HN 0.678 nan 8.280 nan 0.000 0.608 14 A N 0.893 123.810 122.820 0.162 0.000 1.859 14 A HA -0.223 4.096 4.320 -0.000 0.000 0.218 14 A C 2.456 180.081 177.584 0.068 0.000 1.209 14 A CA 3.012 55.099 52.037 0.084 0.000 0.639 14 A CB -1.372 17.668 19.000 0.068 0.000 0.835 14 A HN 0.613 nan 8.150 nan 0.000 0.450 15 V N -2.846 117.107 119.914 0.065 0.000 2.944 15 V HA -0.160 3.960 4.120 -0.000 0.000 0.265 15 V C 1.793 177.918 176.094 0.052 0.000 1.125 15 V CA 2.311 64.640 62.300 0.049 0.000 1.145 15 V CB -0.754 31.091 31.823 0.036 0.000 0.725 15 V HN 0.507 nan 8.190 nan 0.000 0.510 16 I N -0.841 119.767 120.570 0.064 0.000 4.197 16 I HA 0.324 4.494 4.170 -0.000 0.000 0.307 16 I C 2.587 178.734 176.117 0.050 0.000 1.236 16 I CA 0.751 62.086 61.300 0.058 0.000 1.321 16 I CB -0.113 37.926 38.000 0.065 0.000 1.309 16 I HN 0.193 nan 8.210 nan 0.000 0.450 17 A N 1.283 124.131 122.820 0.047 0.000 1.849 17 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 17 A C 2.171 179.779 177.584 0.039 0.000 1.202 17 A CA 1.942 53.998 52.037 0.031 0.000 0.629 17 A CB -1.050 17.960 19.000 0.017 0.000 0.834 17 A HN 0.357 nan 8.150 nan 0.000 0.447 18 L N -0.812 120.437 121.223 0.045 0.000 2.189 18 L HA -0.130 4.210 4.340 -0.000 0.000 0.214 18 L C 2.351 179.259 176.870 0.062 0.000 1.097 18 L CA 2.711 57.582 54.840 0.052 0.000 0.764 18 L CB -0.575 41.513 42.059 0.048 0.000 0.900 18 L HN 0.446 nan 8.230 nan 0.000 0.436 19 T N -2.829 111.760 114.554 0.059 0.000 2.990 19 T HA 0.025 4.375 4.350 -0.000 0.000 0.250 19 T C 1.820 176.559 174.700 0.064 0.000 1.041 19 T CA 0.720 62.858 62.100 0.063 0.000 1.010 19 T CB -0.108 68.793 68.868 0.056 0.000 1.003 19 T HN 0.603 nan 8.240 nan 0.000 0.499 20 S N 0.723 116.457 115.700 0.057 0.000 2.522 20 S HA 0.207 4.677 4.470 -0.000 0.000 0.227 20 S C 0.831 175.472 174.600 0.067 0.000 0.986 20 S CA -0.273 57.961 58.200 0.056 0.000 0.929 20 S CB -0.852 62.370 63.200 0.037 0.000 0.769 20 S HN 0.556 nan 8.310 nan 0.000 0.529 21 I N 2.076 122.688 120.570 0.070 0.000 2.919 21 I HA -0.148 4.022 4.170 -0.000 0.000 0.303 21 I C 1.148 177.349 176.117 0.140 0.000 1.221 21 I CA 0.410 61.763 61.300 0.089 0.000 1.444 21 I CB 0.160 38.205 38.000 0.074 0.000 1.331 21 I HN 0.335 nan 8.210 nan 0.000 0.572 22 Y N 5.291 125.587 120.300 -0.007 0.000 2.473 22 Y HA 0.203 4.753 4.550 -0.000 0.000 0.329 22 Y C 0.974 176.858 175.900 -0.026 0.000 1.207 22 Y CA -0.336 57.756 58.100 -0.013 0.000 1.266 22 Y CB -0.081 38.369 38.460 -0.016 0.000 1.091 22 Y HN 0.706 nan 8.280 nan 0.000 0.501 23 G N 0.642 109.442 108.800 -0.000 0.000 3.541 23 G HA2 0.225 4.185 3.960 -0.000 0.000 0.236 23 G HA3 0.225 4.185 3.960 -0.000 0.000 0.236 23 G C -1.911 172.951 174.900 -0.063 0.000 3.926 23 G CA -0.531 44.515 45.100 -0.090 0.000 0.465 23 G HN 0.068 nan 8.290 nan 0.000 0.274 24 V N 0.889 120.826 119.914 0.039 0.000 2.419 24 V HA 0.628 4.748 4.120 -0.000 0.000 0.287 24 V C 1.151 177.334 176.094 0.148 0.000 1.017 24 V CA -0.252 62.133 62.300 0.143 0.000 0.844 24 V CB 1.482 33.405 31.823 0.166 0.000 1.011 24 V HN 1.149 nan 8.190 nan 0.000 0.429 25 G N 3.687 112.603 108.800 0.193 0.000 2.863 25 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.334 25 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.334 25 G C 0.989 175.942 174.900 0.088 0.000 0.227 25 G CA 0.993 46.178 45.100 0.142 0.000 1.215 25 G HN 0.876 nan 8.290 nan 0.000 0.333 26 K N 1.203 121.643 120.400 0.066 0.000 2.103 26 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 26 K C 2.869 179.490 176.600 0.036 0.000 1.048 26 K CA 1.980 58.297 56.287 0.049 0.000 0.930 26 K CB -0.142 32.384 32.500 0.045 0.000 0.716 26 K HN 0.638 nan 8.250 nan 0.000 0.444 27 T N -1.528 113.046 114.554 0.033 0.000 2.833 27 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 27 T C 1.978 176.686 174.700 0.013 0.000 1.054 27 T CA 1.017 63.130 62.100 0.022 0.000 1.135 27 T CB -0.139 68.742 68.868 0.021 0.000 0.869 27 T HN 0.145 nan 8.240 nan 0.000 0.466 28 R N 0.931 121.439 120.500 0.014 0.000 2.073 28 R HA 0.192 4.532 4.340 -0.000 0.000 0.229 28 R C 2.861 179.156 176.300 -0.008 0.000 1.120 28 R CA 1.231 57.326 56.100 -0.009 0.000 0.967 28 R CB -1.128 29.159 30.300 -0.021 0.000 0.862 28 R HN 0.415 nan 8.270 nan 0.000 0.436 29 S N 0.229 115.937 115.700 0.013 0.000 2.421 29 S HA -0.263 4.207 4.470 -0.000 0.000 0.239 29 S C 1.422 176.028 174.600 0.009 0.000 1.054 29 S CA 1.877 60.089 58.200 0.019 0.000 1.035 29 S CB -0.128 63.092 63.200 0.034 0.000 0.840 29 S HN 0.367 nan 8.310 nan 0.000 0.475 30 K N 0.753 121.156 120.400 0.005 0.000 1.985 30 K HA -0.004 4.316 4.320 -0.000 0.000 0.210 30 K C 2.485 179.080 176.600 -0.007 0.000 1.047 30 K CA 1.340 57.628 56.287 0.001 0.000 0.932 30 K CB -0.456 32.045 32.500 0.002 0.000 0.716 30 K HN 0.374 nan 8.250 nan 0.000 0.439 31 A N 1.516 124.327 122.820 -0.015 0.000 1.930 31 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 31 A C 2.161 179.728 177.584 -0.029 0.000 1.175 31 A CA 1.077 53.100 52.037 -0.023 0.000 0.627 31 A CB -0.551 18.430 19.000 -0.031 0.000 0.815 31 A HN 0.297 nan 8.150 nan 0.000 0.443 32 I N -1.012 119.538 120.570 -0.034 0.000 2.394 32 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 32 I C 2.269 178.375 176.117 -0.018 0.000 1.136 32 I CA 0.850 62.127 61.300 -0.039 0.000 1.425 32 I CB -0.005 37.961 38.000 -0.057 0.000 1.079 32 I HN 0.371 nan 8.210 nan 0.000 0.425 33 L N 1.043 122.262 121.223 -0.006 0.000 2.043 33 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 33 L C 2.455 179.324 176.870 -0.002 0.000 1.075 33 L CA 2.363 57.204 54.840 0.002 0.000 0.752 33 L CB -0.657 41.407 42.059 0.008 0.000 0.891 33 L HN 0.255 nan 8.230 nan 0.000 0.432 34 A N -1.294 121.522 122.820 -0.007 0.000 2.016 34 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 34 A C 2.391 179.967 177.584 -0.013 0.000 1.162 34 A CA 1.184 53.216 52.037 -0.009 0.000 0.662 34 A CB -0.837 18.157 19.000 -0.010 0.000 0.812 34 A HN 0.524 nan 8.150 nan 0.000 0.450 35 A N 0.284 123.092 122.820 -0.019 0.000 1.877 35 A HA 0.137 4.457 4.320 -0.000 0.000 0.216 35 A C 2.508 180.082 177.584 -0.017 0.000 1.186 35 A CA 2.056 54.078 52.037 -0.024 0.000 0.620 35 A CB -1.065 17.912 19.000 -0.039 0.000 0.822 35 A HN 1.001 nan 8.150 nan 0.000 0.443 36 A N -0.624 122.188 122.820 -0.013 0.000 1.883 36 A HA 0.294 4.614 4.320 -0.000 0.000 0.217 36 A C 1.531 179.113 177.584 -0.004 0.000 1.186 36 A CA 1.632 53.665 52.037 -0.007 0.000 0.624 36 A CB -1.073 17.927 19.000 -0.001 0.000 0.822 36 A HN 0.995 nan 8.150 nan 0.000 0.444 37 G N -1.171 107.627 108.800 -0.003 0.000 2.448 37 G HA2 0.592 4.552 3.960 -0.000 0.000 0.324 37 G HA3 0.592 4.552 3.960 -0.000 0.000 0.324 37 G C -0.468 174.433 174.900 0.002 0.000 1.203 37 G CA -0.192 44.907 45.100 -0.002 0.000 0.954 37 G HN 0.854 nan 8.290 nan 0.000 0.480 38 I N -1.542 119.030 120.570 0.005 0.000 3.174 38 I HA 0.900 5.070 4.170 -0.000 0.000 0.313 38 I C 0.064 176.188 176.117 0.012 0.000 1.155 38 I CA -1.607 59.699 61.300 0.009 0.000 0.977 38 I CB 2.084 40.092 38.000 0.013 0.000 1.248 38 I HN 0.650 nan 8.210 nan 0.000 0.453 39 A N 1.360 124.190 122.820 0.016 0.000 2.279 39 A HA 0.433 4.753 4.320 -0.000 0.000 0.303 39 A C 0.613 178.211 177.584 0.023 0.000 1.108 39 A CA -0.428 51.618 52.037 0.015 0.000 0.830 39 A CB 0.476 19.485 19.000 0.015 0.000 1.106 39 A HN 0.890 nan 8.150 nan 0.000 0.493 40 E N 0.216 120.424 120.200 0.013 0.000 2.401 40 E HA -0.167 4.183 4.350 -0.000 0.000 0.199 40 E C 0.498 177.113 176.600 0.025 0.000 1.023 40 E CA 1.266 57.673 56.400 0.012 0.000 0.859 40 E CB 0.136 29.828 29.700 -0.012 0.000 0.780 40 E HN 0.791 nan 8.360 nan 0.000 0.523 41 D N 0.373 120.795 120.400 0.035 0.000 2.398 41 D HA -0.048 4.592 4.640 -0.000 0.000 0.210 41 D C 0.525 176.981 176.300 0.260 0.000 1.094 41 D CA -0.024 54.026 54.000 0.084 0.000 0.839 41 D CB 0.187 40.967 40.800 -0.035 0.000 0.963 41 D HN 0.031 nan 8.370 nan 0.000 0.506 42 V N -0.035 119.964 119.914 0.142 0.000 2.446 42 V HA 0.221 4.341 4.120 -0.000 0.000 0.276 42 V C 0.616 176.753 176.094 0.073 0.000 1.030 42 V CA -0.650 61.707 62.300 0.096 0.000 1.033 42 V CB 0.569 32.422 31.823 0.049 0.000 0.993 42 V HN -0.118 nan 8.190 nan 0.000 0.477 43 K N 4.575 124.984 120.400 0.016 0.000 3.225 43 K HA 0.282 4.602 4.320 -0.000 0.000 0.282 43 K C 1.266 177.826 176.600 -0.068 0.000 1.060 43 K CA 0.468 56.707 56.287 -0.080 0.000 1.186 43 K CB -0.520 31.894 32.500 -0.144 0.000 1.214 43 K HN 0.876 nan 8.250 nan 0.000 0.428 44 I N -0.491 120.061 120.570 -0.030 0.000 3.625 44 I HA -0.568 3.602 4.170 -0.000 0.000 0.179 44 I C 1.725 177.824 176.117 -0.030 0.000 0.461 44 I CA 1.655 62.941 61.300 -0.023 0.000 1.237 44 I CB -0.619 37.369 38.000 -0.021 0.000 1.055 44 I HN 0.356 nan 8.210 nan 0.000 0.269 45 S N 0.407 116.078 115.700 -0.049 0.000 2.399 45 S HA -0.205 4.265 4.470 -0.000 0.000 0.231 45 S C 1.540 176.126 174.600 -0.022 0.000 1.022 45 S CA 1.500 59.675 58.200 -0.042 0.000 0.983 45 S CB -0.326 62.839 63.200 -0.058 0.000 0.803 45 S HN 0.779 nan 8.310 nan 0.000 0.480 46 E N 0.891 121.082 120.200 -0.015 0.000 2.472 46 E HA -0.080 4.270 4.350 -0.000 0.000 0.200 46 E C 1.484 178.084 176.600 0.000 0.000 1.046 46 E CA 0.518 56.916 56.400 -0.004 0.000 0.871 46 E CB -0.389 29.313 29.700 0.004 0.000 0.806 46 E HN 0.526 nan 8.360 nan 0.000 0.533 47 L N 0.846 122.068 121.223 -0.001 0.000 2.551 47 L HA -0.017 4.323 4.340 -0.000 0.000 0.228 47 L C 1.342 178.213 176.870 0.002 0.000 1.153 47 L CA 0.363 55.205 54.840 0.003 0.000 0.851 47 L CB -0.446 41.616 42.059 0.004 0.000 0.959 47 L HN 0.122 nan 8.230 nan 0.000 0.451 48 S N 0.634 116.333 115.700 -0.001 0.000 3.462 48 S HA -0.329 4.141 4.470 -0.000 0.000 0.370 48 S C 1.233 175.834 174.600 0.000 0.000 1.028 48 S CA 1.103 59.303 58.200 -0.001 0.000 1.119 48 S CB -0.981 62.219 63.200 -0.000 0.000 0.906 48 S HN 0.755 nan 8.310 nan 0.000 0.471 49 E N -2.476 117.725 120.200 0.001 0.000 4.490 49 E HA -0.330 4.020 4.350 -0.000 0.000 0.236 49 E C 1.177 177.781 176.600 0.006 0.000 0.798 49 E CA 1.997 58.400 56.400 0.004 0.000 1.295 49 E CB -1.622 28.080 29.700 0.004 0.000 1.683 49 E HN 0.846 nan 8.360 nan 0.000 0.383 50 G N -0.695 108.108 108.800 0.005 0.000 2.595 50 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.213 50 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.213 50 G C 1.043 175.946 174.900 0.005 0.000 1.141 50 G CA 0.392 45.495 45.100 0.005 0.000 0.806 50 G HN 0.168 nan 8.290 nan 0.000 0.530 51 Q N -0.184 119.620 119.800 0.005 0.000 2.387 51 Q HA 0.252 4.592 4.340 -0.000 0.000 0.211 51 Q C 1.259 177.263 176.000 0.007 0.000 0.952 51 Q CA 0.280 56.086 55.803 0.006 0.000 0.957 51 Q CB 0.418 29.160 28.738 0.006 0.000 1.002 51 Q HN 0.660 nan 8.270 nan 0.000 0.502 52 I N -1.578 118.997 120.570 0.008 0.000 4.916 52 I HA -0.023 4.147 4.170 -0.000 0.000 0.335 52 I C 1.376 177.500 176.117 0.012 0.000 1.274 52 I CA 0.137 61.444 61.300 0.011 0.000 1.365 52 I CB 0.627 38.636 38.000 0.015 0.000 1.395 52 I HN -0.100 nan 8.210 nan 0.000 0.485 53 D N 1.205 121.611 120.400 0.011 0.000 2.280 53 D HA -0.236 4.404 4.640 -0.000 0.000 0.206 53 D C 1.724 178.028 176.300 0.008 0.000 0.988 53 D CA 2.083 56.089 54.000 0.010 0.000 0.886 53 D CB 0.238 41.042 40.800 0.008 0.000 0.914 53 D HN 0.532 nan 8.370 nan 0.000 0.473 54 T N -1.196 113.361 114.554 0.005 0.000 2.869 54 T HA -0.195 4.155 4.350 -0.000 0.000 0.270 54 T C 1.821 176.521 174.700 -0.000 0.000 1.082 54 T CA 0.646 62.747 62.100 0.002 0.000 1.123 54 T CB -0.111 68.758 68.868 0.001 0.000 0.856 54 T HN 0.118 nan 8.240 nan 0.000 0.499 55 L N -0.709 120.515 121.223 0.001 0.000 2.808 55 L HA 0.513 4.853 4.340 -0.000 0.000 0.246 55 L C 2.218 179.091 176.870 0.005 0.000 1.153 55 L CA -0.249 54.589 54.840 -0.003 0.000 0.956 55 L CB -0.158 41.895 42.059 -0.011 0.000 1.270 55 L HN 0.036 nan 8.230 nan 0.000 0.528 56 R N 0.780 121.287 120.500 0.011 0.000 2.196 56 R HA -0.279 4.061 4.340 -0.000 0.000 0.244 56 R C 1.784 178.097 176.300 0.020 0.000 1.121 56 R CA 2.708 58.819 56.100 0.018 0.000 0.930 56 R CB -0.437 29.873 30.300 0.016 0.000 0.890 56 R HN 0.654 nan 8.270 nan 0.000 0.435 57 D N -0.406 120.003 120.400 0.014 0.000 2.218 57 D HA -0.191 4.449 4.640 -0.000 0.000 0.204 57 D C 1.237 177.547 176.300 0.016 0.000 0.976 57 D CA 1.094 55.102 54.000 0.014 0.000 0.853 57 D CB -0.319 40.486 40.800 0.008 0.000 0.939 57 D HN 0.354 nan 8.370 nan 0.000 0.481 58 E N 0.802 121.007 120.200 0.008 0.000 2.047 58 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 58 E C 2.566 179.185 176.600 0.033 0.000 0.987 58 E CA 1.017 57.418 56.400 0.001 0.000 0.799 58 E CB -0.352 29.327 29.700 -0.035 0.000 0.752 58 E HN 0.408 nan 8.360 nan 0.000 0.449 59 V N 0.467 120.412 119.914 0.053 0.000 3.041 59 V HA 0.076 4.196 4.120 -0.000 0.000 0.260 59 V C 2.164 178.338 176.094 0.134 0.000 1.105 59 V CA 1.089 63.470 62.300 0.135 0.000 1.125 59 V CB -0.970 30.932 31.823 0.132 0.000 0.730 59 V HN 0.115 nan 8.190 nan 0.000 0.479 60 A N 1.534 124.401 122.820 0.079 0.000 2.264 60 A HA -0.010 4.310 4.320 -0.000 0.000 0.207 60 A C 1.470 179.091 177.584 0.062 0.000 1.196 60 A CA 1.184 53.257 52.037 0.059 0.000 0.778 60 A CB -0.483 18.540 19.000 0.037 0.000 0.779 60 A HN 0.819 nan 8.150 nan 0.000 0.483 61 K N -1.976 118.481 120.400 0.095 0.000 3.099 61 K HA 0.364 4.684 4.320 -0.000 0.000 0.197 61 K C -0.891 175.816 176.600 0.179 0.000 1.114 61 K CA -0.521 55.824 56.287 0.097 0.000 1.024 61 K CB -0.126 32.410 32.500 0.060 0.000 0.711 61 K HN 0.066 nan 8.250 nan 0.000 0.432 62 F N 0.998 120.944 119.950 -0.007 0.000 2.593 62 F HA 0.351 4.878 4.527 -0.000 0.000 0.320 62 F C 0.683 176.475 175.800 -0.013 0.000 1.060 62 F CA -1.361 56.634 58.000 -0.009 0.000 0.940 62 F CB 2.082 41.078 39.000 -0.007 0.000 1.268 62 F HN -0.114 nan 8.300 nan 0.000 0.475 63 V N 1.296 120.857 119.914 -0.588 0.000 3.510 63 V HA 0.112 4.232 4.120 -0.000 0.000 0.270 63 V C 0.427 176.183 176.094 -0.563 0.000 1.201 63 V CA 0.003 62.017 62.300 -0.478 0.000 1.166 63 V CB -1.569 30.056 31.823 -0.330 0.000 0.825 63 V HN 0.468 nan 8.190 nan 0.000 0.484 64 V N 3.803 123.254 119.914 -0.773 0.000 2.795 64 V HA -0.195 3.925 4.120 -0.000 0.000 0.298 64 V C 2.025 177.960 176.094 -0.265 0.000 1.107 64 V CA 1.496 63.513 62.300 -0.472 0.000 1.270 64 V CB -1.400 30.285 31.823 -0.230 0.000 0.831 64 V HN 1.048 nan 8.190 nan 0.000 0.473 65 E N 4.130 124.180 120.200 -0.249 0.000 4.245 65 E HA -0.425 3.925 4.350 -0.000 0.000 0.195 65 E C 1.699 178.172 176.600 -0.211 0.000 1.285 65 E CA 2.207 58.461 56.400 -0.244 0.000 2.116 65 E CB -1.461 28.137 29.700 -0.171 0.000 1.909 65 E HN 0.835 nan 8.360 nan 0.000 0.267 66 G N 1.258 109.979 108.800 -0.131 0.000 2.475 66 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 66 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 66 G C 1.203 176.043 174.900 -0.100 0.000 1.125 66 G CA 1.351 46.397 45.100 -0.090 0.000 0.755 66 G HN 0.546 nan 8.290 nan 0.000 0.565 67 D N 0.255 120.581 120.400 -0.123 0.000 2.110 67 D HA -0.047 4.593 4.640 -0.000 0.000 0.202 67 D C 2.377 178.596 176.300 -0.135 0.000 0.975 67 D CA 0.371 54.301 54.000 -0.117 0.000 0.839 67 D CB -0.395 40.334 40.800 -0.118 0.000 0.996 67 D HN 0.225 nan 8.370 nan 0.000 0.464 68 L N 0.898 122.013 121.223 -0.180 0.000 2.191 68 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 68 L C 1.881 178.642 176.870 -0.181 0.000 1.103 68 L CA 1.458 56.191 54.840 -0.178 0.000 0.769 68 L CB -0.114 41.817 42.059 -0.213 0.000 0.908 68 L HN -0.204 nan 8.230 nan 0.000 0.438 69 R N -1.697 118.672 120.500 -0.218 0.000 2.246 69 R HA 0.149 4.489 4.340 -0.000 0.000 0.199 69 R C 1.874 178.113 176.300 -0.101 0.000 0.984 69 R CA 0.646 56.630 56.100 -0.194 0.000 1.015 69 R CB -0.078 30.057 30.300 -0.275 0.000 0.930 69 R HN 0.369 nan 8.270 nan 0.000 0.475 70 R N -1.158 119.289 120.500 -0.088 0.000 4.999 70 R HA 0.099 4.438 4.340 -0.000 0.000 0.115 70 R C 1.042 177.310 176.300 -0.052 0.000 1.404 70 R CA -0.102 55.965 56.100 -0.055 0.000 0.925 70 R CB -0.163 30.114 30.300 -0.039 0.000 1.282 70 R HN -0.060 nan 8.270 nan 0.000 0.405 71 E N 1.058 121.226 120.200 -0.053 0.000 2.267 71 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 71 E C 1.598 178.169 176.600 -0.049 0.000 0.998 71 E CA 0.950 57.323 56.400 -0.045 0.000 0.830 71 E CB -0.151 29.521 29.700 -0.046 0.000 0.751 71 E HN 0.349 nan 8.360 nan 0.000 0.491 72 I N -0.273 120.261 120.570 -0.060 0.000 2.530 72 I HA -0.226 3.944 4.170 -0.000 0.000 0.257 72 I C 2.048 178.133 176.117 -0.054 0.000 1.179 72 I CA 0.964 62.228 61.300 -0.059 0.000 1.440 72 I CB -0.315 37.642 38.000 -0.071 0.000 1.087 72 I HN 0.030 nan 8.210 nan 0.000 0.440 73 S N -0.375 115.296 115.700 -0.048 0.000 2.442 73 S HA -0.115 4.355 4.470 -0.000 0.000 0.236 73 S C 1.904 176.479 174.600 -0.042 0.000 1.007 73 S CA 1.041 59.215 58.200 -0.043 0.000 0.965 73 S CB -0.128 63.053 63.200 -0.030 0.000 0.773 73 S HN 0.357 nan 8.310 nan 0.000 0.504 74 M N 0.485 120.062 119.600 -0.037 0.000 2.492 74 M HA 0.147 4.627 4.480 -0.000 0.000 0.262 74 M C 2.192 178.471 176.300 -0.035 0.000 1.090 74 M CA 0.579 55.860 55.300 -0.032 0.000 1.110 74 M CB -1.469 31.115 32.600 -0.026 0.000 1.407 74 M HN 0.303 nan 8.290 nan 0.000 0.470 75 S N 1.214 116.889 115.700 -0.042 0.000 2.489 75 S HA 0.005 4.474 4.470 -0.000 0.000 0.228 75 S C 1.750 176.316 174.600 -0.058 0.000 0.995 75 S CA 0.411 58.585 58.200 -0.043 0.000 0.934 75 S CB -0.226 62.949 63.200 -0.043 0.000 0.771 75 S HN 0.605 nan 8.310 nan 0.000 0.522 76 I N -2.014 118.507 120.570 -0.081 0.000 2.584 76 I HA 0.128 4.298 4.170 -0.000 0.000 0.255 76 I C 2.264 178.325 176.117 -0.093 0.000 1.145 76 I CA 0.716 61.940 61.300 -0.126 0.000 1.462 76 I CB -0.420 37.459 38.000 -0.203 0.000 1.102 76 I HN 0.024 nan 8.210 nan 0.000 0.433 77 K N 2.014 122.378 120.400 -0.060 0.000 2.077 77 K HA -0.178 4.142 4.320 -0.000 0.000 0.213 77 K C 1.931 178.514 176.600 -0.027 0.000 1.051 77 K CA 1.679 57.943 56.287 -0.038 0.000 0.929 77 K CB -0.360 32.124 32.500 -0.025 0.000 0.715 77 K HN 0.332 nan 8.250 nan 0.000 0.451 78 R N 0.659 121.146 120.500 -0.021 0.000 2.343 78 R HA 0.023 4.363 4.340 -0.000 0.000 0.202 78 R C 1.475 177.775 176.300 0.001 0.000 1.023 78 R CA 0.338 56.434 56.100 -0.006 0.000 1.084 78 R CB -0.273 30.028 30.300 0.001 0.000 0.956 78 R HN 0.307 nan 8.270 nan 0.000 0.478 79 L N -1.399 119.811 121.223 -0.021 0.000 2.920 79 L HA 0.295 4.635 4.340 -0.000 0.000 0.257 79 L C 1.781 178.627 176.870 -0.040 0.000 1.150 79 L CA -0.054 54.771 54.840 -0.025 0.000 0.959 79 L CB 0.063 42.083 42.059 -0.065 0.000 1.321 79 L HN 0.028 nan 8.230 nan 0.000 0.555 80 M N -0.409 119.170 119.600 -0.034 0.000 2.558 80 M HA 0.082 4.562 4.480 -0.000 0.000 0.255 80 M C 0.005 176.315 176.300 0.016 0.000 1.113 80 M CA 1.009 56.295 55.300 -0.022 0.000 1.097 80 M CB 0.336 32.918 32.600 -0.031 0.000 1.426 80 M HN 0.139 nan 8.290 nan 0.000 0.488 81 D N -0.202 120.205 120.400 0.012 0.000 2.668 81 D HA 0.227 4.867 4.640 -0.000 0.000 0.249 81 D C -0.644 175.666 176.300 0.016 0.000 1.150 81 D CA -0.610 53.399 54.000 0.015 0.000 1.090 81 D CB 0.842 41.649 40.800 0.011 0.000 1.244 81 D HN 0.011 nan 8.370 nan 0.000 0.636 82 L N -0.177 121.054 121.223 0.014 0.000 2.464 82 L HA 0.353 4.693 4.340 -0.000 0.000 0.264 82 L C 1.183 178.066 176.870 0.020 0.000 1.199 82 L CA 1.006 55.855 54.840 0.015 0.000 0.818 82 L CB 0.594 42.660 42.059 0.011 0.000 1.102 82 L HN 0.866 nan 8.230 nan 0.000 0.473 83 G N 1.515 110.331 108.800 0.025 0.000 1.937 83 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.075 83 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.075 83 G C 0.198 175.126 174.900 0.045 0.000 2.264 83 G CA 0.318 45.438 45.100 0.032 0.000 1.288 83 G HN 0.777 nan 8.290 nan 0.000 0.396 84 C N -2.080 117.260 119.300 0.067 0.000 3.250 84 C HA 0.803 5.263 4.460 -0.000 0.000 0.171 84 C C -0.680 174.416 174.990 0.176 0.000 2.610 84 C CA 0.969 60.050 59.018 0.106 0.000 1.049 84 C CB 0.207 28.007 27.740 0.100 0.000 1.243 84 C HN 0.859 nan 8.230 nan 0.000 0.713 85 Y N 0.965 121.274 120.300 0.015 0.000 2.433 85 Y HA 0.608 5.158 4.550 -0.000 0.000 0.337 85 Y C 0.530 176.441 175.900 0.018 0.000 1.026 85 Y CA -0.415 57.697 58.100 0.019 0.000 1.037 85 Y CB 1.121 39.588 38.460 0.013 0.000 1.245 85 Y HN 0.362 nan 8.280 nan 0.000 0.443 86 R N 2.857 123.147 120.500 -0.350 0.000 2.062 86 R HA 0.636 4.976 4.340 -0.000 0.000 0.218 86 R C -0.025 176.151 176.300 -0.207 0.000 1.161 86 R CA 1.302 57.023 56.100 -0.632 0.000 0.994 86 R CB 0.020 30.041 30.300 -0.466 0.000 0.888 86 R HN 0.951 nan 8.270 nan 0.000 0.442 87 G N -1.358 107.434 108.800 -0.014 0.000 2.339 87 G HA2 0.053 4.013 3.960 -0.000 0.000 0.302 87 G HA3 0.053 4.013 3.960 -0.000 0.000 0.302 87 G C -0.633 174.328 174.900 0.102 0.000 1.425 87 G CA -0.310 44.814 45.100 0.041 0.000 0.899 87 G HN 0.213 nan 8.290 nan 0.000 0.619 88 L N 0.299 121.546 121.223 0.040 0.000 2.263 88 L HA 0.004 4.344 4.340 -0.000 0.000 0.216 88 L C 2.868 179.746 176.870 0.014 0.000 1.111 88 L CA 1.902 56.759 54.840 0.027 0.000 0.773 88 L CB -0.229 41.835 42.059 0.009 0.000 0.906 88 L HN 0.571 nan 8.230 nan 0.000 0.439 89 R N -0.959 119.526 120.500 -0.024 0.000 2.127 89 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 89 R C 2.102 178.308 176.300 -0.157 0.000 1.134 89 R CA 1.404 57.437 56.100 -0.113 0.000 0.975 89 R CB -0.936 29.246 30.300 -0.197 0.000 0.865 89 R HN 0.624 nan 8.270 nan 0.000 0.447 90 H N -0.003 119.043 119.070 -0.040 0.000 2.276 90 H HA -0.028 4.528 4.556 -0.000 0.000 0.301 90 H C 2.196 177.508 175.328 -0.027 0.000 1.073 90 H CA 1.149 57.175 56.048 -0.036 0.000 1.311 90 H CB -0.156 29.580 29.762 -0.044 0.000 1.379 90 H HN 0.120 nan 8.280 nan 0.000 0.494 91 R N 1.151 121.711 120.500 0.100 0.000 2.103 91 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 91 R C 2.464 178.777 176.300 0.021 0.000 1.142 91 R CA 1.452 57.579 56.100 0.044 0.000 0.960 91 R CB -0.140 30.178 30.300 0.030 0.000 0.858 91 R HN 0.180 nan 8.270 nan 0.000 0.439 92 R N -0.214 120.291 120.500 0.009 0.000 2.237 92 R HA -0.056 4.284 4.340 -0.000 0.000 0.219 92 R C 0.102 176.396 176.300 -0.010 0.000 1.080 92 R CA 0.924 57.020 56.100 -0.005 0.000 0.995 92 R CB -0.024 30.265 30.300 -0.017 0.000 0.875 92 R HN 0.443 nan 8.270 nan 0.000 0.462 93 G N 1.086 109.881 108.800 -0.009 0.000 2.546 93 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.285 93 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.285 93 G C -0.649 174.237 174.900 -0.024 0.000 1.105 93 G CA 0.057 45.151 45.100 -0.010 0.000 1.189 93 G HN 0.218 nan 8.290 nan 0.000 0.534 94 L N 0.177 121.374 121.223 -0.043 0.000 2.350 94 L HA 0.596 4.936 4.340 -0.000 0.000 0.260 94 L C -2.056 174.775 176.870 -0.065 0.000 1.015 94 L CA -2.774 52.033 54.840 -0.054 0.000 0.821 94 L CB 2.081 44.096 42.059 -0.073 0.000 1.370 94 L HN -0.025 nan 8.230 nan 0.000 0.416 95 P HA -0.108 nan 4.420 nan 0.000 0.259 95 P C 0.698 177.939 177.300 -0.098 0.000 1.163 95 P CA 0.113 63.178 63.100 -0.058 0.000 0.760 95 P CB 0.425 32.101 31.700 -0.040 0.000 0.762 96 V N 2.337 122.181 119.914 -0.115 0.000 2.788 96 V HA 0.011 4.131 4.120 -0.000 0.000 0.251 96 V C 1.793 177.821 176.094 -0.110 0.000 1.068 96 V CA 1.282 63.475 62.300 -0.179 0.000 1.090 96 V CB -0.669 31.018 31.823 -0.227 0.000 0.710 96 V HN 0.461 nan 8.190 nan 0.000 0.467 97 R N 0.440 120.905 120.500 -0.058 0.000 2.276 97 R HA 0.333 4.673 4.340 -0.000 0.000 0.195 97 R C 1.515 177.800 176.300 -0.025 0.000 0.908 97 R CA 0.620 56.700 56.100 -0.034 0.000 1.083 97 R CB 0.271 30.562 30.300 -0.014 0.000 1.182 97 R HN 0.569 nan 8.270 nan 0.000 0.608 98 G N 0.881 109.667 108.800 -0.024 0.000 2.750 98 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.250 98 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.250 98 G C -0.679 174.212 174.900 -0.016 0.000 1.230 98 G CA -0.342 44.748 45.100 -0.016 0.000 0.883 98 G HN 0.319 nan 8.290 nan 0.000 0.573 99 Q N 0.006 119.799 119.800 -0.011 0.000 2.244 99 Q HA 0.113 4.453 4.340 -0.000 0.000 0.278 99 Q C 0.580 176.573 176.000 -0.013 0.000 1.093 99 Q CA 0.304 56.101 55.803 -0.010 0.000 0.916 99 Q CB 0.220 28.954 28.738 -0.006 0.000 1.159 99 Q HN 0.613 nan 8.270 nan 0.000 0.384 100 R N 0.651 121.142 120.500 -0.015 0.000 3.863 100 R HA -0.273 4.067 4.340 -0.000 0.000 0.313 100 R C 1.123 177.410 176.300 -0.023 0.000 1.202 100 R CA 0.736 56.826 56.100 -0.017 0.000 0.852 100 R CB -2.453 27.840 30.300 -0.013 0.000 1.292 100 R HN 0.742 nan 8.270 nan 0.000 0.519 101 T N 0.483 115.020 114.554 -0.028 0.000 2.856 101 T HA -0.293 4.057 4.350 -0.000 0.000 0.260 101 T C 1.643 176.318 174.700 -0.041 0.000 1.043 101 T CA 2.268 64.346 62.100 -0.036 0.000 1.155 101 T CB -0.075 68.766 68.868 -0.045 0.000 0.825 101 T HN 0.523 nan 8.240 nan 0.000 0.503 102 K N -0.348 120.027 120.400 -0.041 0.000 2.020 102 K HA -0.133 4.187 4.320 -0.000 0.000 0.212 102 K C 2.485 179.069 176.600 -0.027 0.000 1.050 102 K CA 1.943 58.209 56.287 -0.036 0.000 0.929 102 K CB -0.663 31.818 32.500 -0.031 0.000 0.714 102 K HN 0.284 nan 8.250 nan 0.000 0.443 103 T N 0.786 115.327 114.554 -0.021 0.000 2.897 103 T HA -0.110 4.240 4.350 -0.000 0.000 0.271 103 T C 1.206 175.897 174.700 -0.015 0.000 1.084 103 T CA 1.474 63.565 62.100 -0.016 0.000 1.123 103 T CB -0.269 68.591 68.868 -0.013 0.000 0.865 103 T HN 0.199 nan 8.240 nan 0.000 0.496 104 N N 1.042 119.732 118.700 -0.018 0.000 2.520 104 N HA 0.115 4.855 4.740 -0.000 0.000 0.185 104 N C 1.461 176.963 175.510 -0.015 0.000 1.068 104 N CA 0.822 53.862 53.050 -0.016 0.000 0.911 104 N CB -0.221 38.255 38.487 -0.019 0.000 0.961 104 N HN 0.455 nan 8.380 nan 0.000 0.446 105 A N -0.053 122.757 122.820 -0.016 0.000 2.302 105 A HA 0.176 4.496 4.320 -0.000 0.000 0.219 105 A C 1.736 179.313 177.584 -0.011 0.000 1.243 105 A CA -0.095 51.932 52.037 -0.016 0.000 0.856 105 A CB -0.056 18.932 19.000 -0.020 0.000 0.893 105 A HN 0.040 nan 8.150 nan 0.000 0.491 106 R N 0.379 120.873 120.500 -0.009 0.000 2.154 106 R HA -0.199 4.141 4.340 -0.000 0.000 0.236 106 R C 2.540 178.837 176.300 -0.006 0.000 1.121 106 R CA 2.715 58.811 56.100 -0.007 0.000 0.915 106 R CB -1.466 28.830 30.300 -0.006 0.000 0.856 106 R HN 0.656 nan 8.270 nan 0.000 0.431 107 T N -0.809 113.742 114.554 -0.005 0.000 2.652 107 T HA -0.248 4.101 4.350 -0.000 0.000 0.267 107 T C 1.939 176.637 174.700 -0.004 0.000 1.039 107 T CA 1.457 63.555 62.100 -0.003 0.000 1.153 107 T CB -0.420 68.446 68.868 -0.003 0.000 0.863 107 T HN 0.132 nan 8.240 nan 0.000 0.428 108 R N 2.765 123.261 120.500 -0.006 0.000 2.159 108 R HA -0.193 4.147 4.340 -0.000 0.000 0.249 108 R C 2.337 178.633 176.300 -0.005 0.000 1.136 108 R CA 2.631 58.728 56.100 -0.006 0.000 0.951 108 R CB -0.350 29.944 30.300 -0.011 0.000 0.876 108 R HN 0.768 nan 8.270 nan 0.000 0.440 109 K N -4.131 116.266 120.400 -0.006 0.000 2.474 109 K HA 0.252 4.572 4.320 -0.000 0.000 0.204 109 K C 1.048 177.646 176.600 -0.004 0.000 1.220 109 K CA 0.657 56.940 56.287 -0.006 0.000 0.966 109 K CB 1.219 33.714 32.500 -0.008 0.000 1.049 109 K HN 0.312 nan 8.250 nan 0.000 0.554 110 G N 1.379 110.176 108.800 -0.004 0.000 4.081 110 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.192 110 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.192 110 G C -1.492 173.406 174.900 -0.003 0.000 0.917 110 G CA -0.049 45.049 45.100 -0.003 0.000 0.915 110 G HN 0.166 nan 8.290 nan 0.000 0.330 111 P HA 0.033 nan 4.420 nan 0.000 0.214 111 P C 1.391 178.689 177.300 -0.003 0.000 1.162 111 P CA 1.533 64.631 63.100 -0.004 0.000 0.879 111 P CB -0.067 31.630 31.700 -0.005 0.000 0.786 112 R N -0.812 119.686 120.500 -0.003 0.000 1.791 112 R HA -0.280 4.060 4.340 -0.000 0.000 0.091 112 R C 0.085 176.384 176.300 -0.003 0.000 0.934 112 R CA 2.158 58.257 56.100 -0.003 0.000 1.815 112 R CB -1.576 28.723 30.300 -0.002 0.000 0.595 112 R HN 0.226 nan 8.270 nan 0.000 0.662 113 K N 2.218 122.616 120.400 -0.003 0.000 2.414 113 K HA 0.117 4.437 4.320 -0.000 0.000 0.272 113 K C -1.772 174.826 176.600 -0.003 0.000 0.993 113 K CA -0.477 55.808 56.287 -0.003 0.000 0.964 113 K CB 0.237 32.736 32.500 -0.002 0.000 0.925 113 K HN 0.265 nan 8.250 nan 0.000 0.487 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 114 P CB 0.000 31.698 31.700 -0.003 0.000 0.726