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 3oaq_1_M 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 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 R N 1.226 121.741 120.500 0.025 0.000 2.064 2 R HA 0.257 4.597 4.340 -0.000 0.000 0.228 2 R C 1.143 177.459 176.300 0.026 0.000 1.144 2 R CA 1.009 57.124 56.100 0.025 0.000 0.932 2 R CB -0.968 29.343 30.300 0.019 0.000 0.833 2 R HN 1.628 nan 8.270 nan 0.000 0.429 3 I N -2.001 118.583 120.570 0.023 0.000 8.603 3 I HA -0.301 3.869 4.170 -0.000 0.000 0.126 3 I C 0.527 176.660 176.117 0.027 0.000 1.853 3 I CA 0.285 61.599 61.300 0.024 0.000 2.050 3 I CB -1.033 36.983 38.000 0.025 0.000 3.850 3 I HN 0.827 nan 8.210 nan 0.000 0.173 4 A N 3.284 126.118 122.820 0.024 0.000 1.387 4 A HA -0.246 4.074 4.320 -0.000 0.000 0.351 4 A C 1.427 179.025 177.584 0.023 0.000 1.649 4 A CA 2.633 54.685 52.037 0.024 0.000 1.088 4 A CB -2.291 16.729 19.000 0.032 0.000 1.472 4 A HN 2.794 nan 8.150 nan 0.000 0.721 5 G N -1.499 107.319 108.800 0.030 0.000 2.400 5 G HA2 0.582 4.542 3.960 -0.000 0.000 0.301 5 G HA3 0.582 4.542 3.960 -0.000 0.000 0.301 5 G C 0.533 175.448 174.900 0.025 0.000 1.154 5 G CA -0.025 45.093 45.100 0.029 0.000 0.852 5 G HN 1.348 nan 8.290 nan 0.000 0.511 6 I N 0.496 121.076 120.570 0.017 0.000 3.102 6 I HA -0.070 4.100 4.170 -0.000 0.000 0.278 6 I C 0.927 177.055 176.117 0.018 0.000 1.316 6 I CA -0.799 60.510 61.300 0.014 0.000 1.425 6 I CB -1.630 36.373 38.000 0.005 0.000 1.073 6 I HN 0.431 nan 8.210 nan 0.000 0.503 7 N N 1.643 120.358 118.700 0.025 0.000 2.458 7 N HA 0.246 4.986 4.740 -0.000 0.000 0.258 7 N C -0.502 175.028 175.510 0.033 0.000 1.219 7 N CA -0.082 52.986 53.050 0.030 0.000 0.902 7 N CB 0.427 38.940 38.487 0.042 0.000 1.076 7 N HN 0.233 nan 8.380 nan 0.000 0.455 8 I N 5.063 125.654 120.570 0.034 0.000 2.460 8 I HA 0.318 4.488 4.170 -0.000 0.000 0.277 8 I C -2.101 174.051 176.117 0.058 0.000 1.057 8 I CA -1.535 59.791 61.300 0.043 0.000 1.179 8 I CB 0.872 38.896 38.000 0.040 0.000 1.329 8 I HN 0.392 nan 8.210 nan 0.000 0.478 9 P HA 0.733 nan 4.420 nan 0.000 0.295 9 P C -1.271 176.096 177.300 0.111 0.000 1.319 9 P CA -0.255 62.895 63.100 0.083 0.000 0.940 9 P CB 2.852 34.590 31.700 0.063 0.000 1.192 10 D N -0.815 119.695 120.400 0.183 0.000 2.896 10 D HA 0.202 4.842 4.640 -0.000 0.000 0.326 10 D C -1.058 175.443 176.300 0.334 0.000 1.348 10 D CA -0.055 54.046 54.000 0.168 0.000 0.746 10 D CB -0.417 40.381 40.800 -0.002 0.000 1.307 10 D HN 0.604 nan 8.370 nan 0.000 0.447 11 H N -2.102 116.970 119.070 0.003 0.000 3.164 11 H HA 0.014 4.570 4.556 0.000 0.000 0.223 11 H C -0.702 174.607 175.328 -0.031 0.000 1.177 11 H CA 1.335 57.378 56.048 -0.008 0.000 1.120 11 H CB -1.698 28.058 29.762 -0.010 0.000 1.192 11 H HN 0.452 nan 8.280 nan 0.000 0.313 12 K N -0.603 119.823 120.400 0.043 0.000 2.318 12 K HA 0.506 4.826 4.320 -0.000 0.000 0.265 12 K C -0.600 176.006 176.600 0.011 0.000 1.055 12 K CA -1.175 55.085 56.287 -0.045 0.000 0.896 12 K CB 1.103 33.582 32.500 -0.036 0.000 1.479 12 K HN 0.012 nan 8.250 nan 0.000 0.449 13 H N 0.362 119.442 119.070 0.018 0.000 2.871 13 H HA 0.066 4.622 4.556 0.000 0.000 0.355 13 H C 0.924 176.257 175.328 0.009 0.000 1.092 13 H CA 0.362 56.416 56.048 0.009 0.000 1.420 13 H CB 1.071 30.838 29.762 0.008 0.000 1.400 13 H HN 0.853 nan 8.280 nan 0.000 0.604 14 A N 3.359 126.261 122.820 0.136 0.000 1.972 14 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 14 A C 2.372 179.991 177.584 0.058 0.000 1.169 14 A CA 1.885 53.963 52.037 0.068 0.000 0.635 14 A CB -0.853 18.169 19.000 0.036 0.000 0.810 14 A HN 0.597 nan 8.150 nan 0.000 0.446 15 V N -2.492 117.459 119.914 0.062 0.000 2.626 15 V HA -0.117 4.003 4.120 -0.000 0.000 0.252 15 V C 2.047 178.172 176.094 0.051 0.000 1.067 15 V CA 1.861 64.188 62.300 0.044 0.000 1.081 15 V CB -0.740 31.103 31.823 0.033 0.000 0.686 15 V HN 0.502 nan 8.190 nan 0.000 0.468 16 I N 0.482 121.094 120.570 0.071 0.000 2.927 16 I HA 0.179 4.349 4.170 -0.000 0.000 0.268 16 I C 2.801 178.948 176.117 0.049 0.000 1.153 16 I CA 0.915 62.249 61.300 0.057 0.000 1.459 16 I CB -0.405 37.632 38.000 0.061 0.000 1.149 16 I HN 0.268 nan 8.210 nan 0.000 0.443 17 A N 1.308 124.161 122.820 0.055 0.000 1.940 17 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 17 A C 2.188 179.801 177.584 0.048 0.000 1.176 17 A CA 1.271 53.340 52.037 0.052 0.000 0.631 17 A CB -0.639 18.394 19.000 0.056 0.000 0.814 17 A HN 0.295 nan 8.150 nan 0.000 0.446 18 L N 0.803 122.053 121.223 0.045 0.000 2.265 18 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 18 L C 2.847 179.743 176.870 0.042 0.000 1.117 18 L CA 2.418 57.283 54.840 0.042 0.000 0.782 18 L CB -1.753 40.327 42.059 0.036 0.000 0.914 18 L HN 0.735 nan 8.230 nan 0.000 0.441 19 T N -4.758 109.820 114.554 0.040 0.000 2.929 19 T HA -0.120 4.230 4.350 -0.000 0.000 0.271 19 T C 2.055 176.782 174.700 0.045 0.000 1.085 19 T CA 1.261 63.382 62.100 0.036 0.000 1.125 19 T CB -0.244 68.642 68.868 0.031 0.000 0.874 19 T HN 0.181 nan 8.240 nan 0.000 0.494 20 S N 1.356 117.086 115.700 0.051 0.000 2.387 20 S HA 0.021 4.491 4.470 -0.000 0.000 0.230 20 S C 0.778 175.426 174.600 0.080 0.000 1.035 20 S CA 0.444 58.681 58.200 0.061 0.000 1.014 20 S CB -0.681 62.553 63.200 0.055 0.000 0.836 20 S HN 0.510 nan 8.310 nan 0.000 0.466 21 I N 1.538 122.153 120.570 0.075 0.000 2.919 21 I HA -0.133 4.037 4.170 -0.000 0.000 0.303 21 I C 0.288 176.479 176.117 0.123 0.000 1.221 21 I CA 0.285 61.642 61.300 0.095 0.000 1.444 21 I CB -0.213 37.833 38.000 0.076 0.000 1.331 21 I HN 0.205 nan 8.210 nan 0.000 0.572 22 Y N 5.986 126.300 120.300 0.025 0.000 2.568 22 Y HA 0.490 5.040 4.550 -0.000 0.000 0.338 22 Y C 0.923 176.842 175.900 0.032 0.000 1.245 22 Y CA 0.303 58.417 58.100 0.023 0.000 1.667 22 Y CB -0.239 38.227 38.460 0.009 0.000 1.568 22 Y HN 0.682 nan 8.280 nan 0.000 0.471 23 G N 2.963 111.661 108.800 -0.171 0.000 3.784 23 G HA2 0.048 4.008 3.960 -0.000 0.000 0.220 23 G HA3 0.048 4.008 3.960 -0.000 0.000 0.220 23 G C -1.221 173.707 174.900 0.046 0.000 0.895 23 G CA -0.047 44.999 45.100 -0.090 0.000 0.939 23 G HN 1.040 nan 8.290 nan 0.000 0.708 24 V N -1.030 118.890 119.914 0.010 0.000 2.488 24 V HA 0.931 5.051 4.120 -0.000 0.000 0.293 24 V C 0.433 176.528 176.094 0.001 0.000 1.027 24 V CA -0.041 62.274 62.300 0.024 0.000 0.862 24 V CB 1.015 32.863 31.823 0.041 0.000 1.008 24 V HN 0.844 nan 8.190 nan 0.000 0.428 25 G N 2.938 111.732 108.800 -0.009 0.000 2.557 25 G HA2 0.438 4.398 3.960 -0.000 0.000 0.302 25 G HA3 0.438 4.398 3.960 -0.000 0.000 0.302 25 G C 0.423 175.319 174.900 -0.007 0.000 1.311 25 G CA -0.726 44.368 45.100 -0.010 0.000 1.030 25 G HN 0.584 nan 8.290 nan 0.000 0.509 26 K N -0.661 119.736 120.400 -0.005 0.000 2.286 26 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 26 K C 2.524 179.117 176.600 -0.012 0.000 1.045 26 K CA 1.493 57.778 56.287 -0.003 0.000 0.935 26 K CB -0.505 31.995 32.500 -0.000 0.000 0.737 26 K HN 0.478 nan 8.250 nan 0.000 0.460 27 T N 0.099 114.639 114.554 -0.023 0.000 2.770 27 T HA 0.000 4.350 4.350 -0.000 0.000 0.258 27 T C 1.943 176.616 174.700 -0.046 0.000 1.039 27 T CA 0.642 62.720 62.100 -0.036 0.000 1.143 27 T CB 0.017 68.857 68.868 -0.048 0.000 0.866 27 T HN 0.227 nan 8.240 nan 0.000 0.428 28 R N 1.121 121.589 120.500 -0.054 0.000 2.081 28 R HA -0.018 4.322 4.340 -0.000 0.000 0.235 28 R C 2.816 179.102 176.300 -0.024 0.000 1.131 28 R CA 1.306 57.371 56.100 -0.057 0.000 0.960 28 R CB -0.565 29.704 30.300 -0.052 0.000 0.856 28 R HN 0.281 nan 8.270 nan 0.000 0.436 29 S N 0.568 116.263 115.700 -0.009 0.000 2.474 29 S HA -0.077 4.393 4.470 -0.000 0.000 0.235 29 S C 1.541 176.141 174.600 -0.001 0.000 0.997 29 S CA 1.085 59.288 58.200 0.004 0.000 0.949 29 S CB 0.115 63.322 63.200 0.012 0.000 0.766 29 S HN 0.246 nan 8.310 nan 0.000 0.517 30 K N 0.703 121.097 120.400 -0.010 0.000 2.044 30 K HA 0.205 4.525 4.320 -0.000 0.000 0.204 30 K C 2.321 178.912 176.600 -0.015 0.000 1.045 30 K CA 0.944 57.224 56.287 -0.012 0.000 0.951 30 K CB -0.407 32.084 32.500 -0.016 0.000 0.738 30 K HN 0.328 nan 8.250 nan 0.000 0.443 31 A N 1.544 124.349 122.820 -0.023 0.000 2.225 31 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 31 A C 1.851 179.425 177.584 -0.016 0.000 1.164 31 A CA 0.947 52.968 52.037 -0.025 0.000 0.710 31 A CB -0.423 18.552 19.000 -0.041 0.000 0.780 31 A HN 0.105 nan 8.150 nan 0.000 0.473 32 I N -0.803 119.762 120.570 -0.008 0.000 2.368 32 I HA -0.065 4.105 4.170 -0.000 0.000 0.238 32 I C 2.284 178.402 176.117 0.002 0.000 1.076 32 I CA 1.028 62.329 61.300 0.002 0.000 1.397 32 I CB -1.327 36.681 38.000 0.012 0.000 1.141 32 I HN 0.268 nan 8.210 nan 0.000 0.430 33 L N 0.768 121.993 121.223 0.002 0.000 2.291 33 L HA -0.025 4.315 4.340 -0.000 0.000 0.214 33 L C 2.119 178.986 176.870 -0.005 0.000 1.120 33 L CA 0.798 55.639 54.840 0.000 0.000 0.799 33 L CB -0.539 41.521 42.059 0.001 0.000 0.925 33 L HN 0.158 nan 8.230 nan 0.000 0.446 34 A N -0.257 122.559 122.820 -0.008 0.000 2.302 34 A HA 0.510 4.830 4.320 -0.000 0.000 0.219 34 A C 1.310 178.889 177.584 -0.009 0.000 1.243 34 A CA 0.617 52.648 52.037 -0.010 0.000 0.856 34 A CB -0.293 18.700 19.000 -0.013 0.000 0.893 34 A HN 0.248 nan 8.150 nan 0.000 0.491 35 A N -1.213 121.603 122.820 -0.006 0.000 2.795 35 A HA 0.683 5.003 4.320 -0.000 0.000 0.282 35 A C 0.645 178.228 177.584 -0.001 0.000 0.964 35 A CA 0.609 52.643 52.037 -0.004 0.000 1.045 35 A CB -0.240 18.757 19.000 -0.004 0.000 1.174 35 A HN 1.200 nan 8.150 nan 0.000 0.493 36 A N -1.884 120.935 122.820 -0.002 0.000 2.691 36 A HA 0.476 4.796 4.320 -0.000 0.000 0.185 36 A C 1.468 179.051 177.584 -0.003 0.000 1.435 36 A CA 0.851 52.887 52.037 -0.001 0.000 1.075 36 A CB -0.527 18.474 19.000 0.002 0.000 1.297 36 A HN 2.053 nan 8.150 nan 0.000 0.502 37 G N 0.019 108.817 108.800 -0.005 0.000 2.176 37 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.253 37 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.253 37 G C 0.065 174.960 174.900 -0.008 0.000 0.979 37 G CA 0.263 45.359 45.100 -0.007 0.000 0.641 37 G HN 0.636 nan 8.290 nan 0.000 0.530 38 I N 1.474 122.040 120.570 -0.007 0.000 2.575 38 I HA 0.569 4.739 4.170 -0.000 0.000 0.285 38 I C 1.255 177.364 176.117 -0.013 0.000 1.085 38 I CA -0.291 61.004 61.300 -0.008 0.000 1.403 38 I CB 0.426 38.424 38.000 -0.004 0.000 1.409 38 I HN 0.351 nan 8.210 nan 0.000 0.557 39 A N 5.039 127.848 122.820 -0.019 0.000 2.280 39 A HA 0.236 4.556 4.320 -0.000 0.000 0.268 39 A C 1.280 178.843 177.584 -0.035 0.000 1.111 39 A CA -0.129 51.891 52.037 -0.029 0.000 0.814 39 A CB 0.215 19.192 19.000 -0.038 0.000 1.093 39 A HN 0.842 nan 8.150 nan 0.000 0.498 40 E N -0.206 119.963 120.200 -0.051 0.000 2.028 40 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 40 E C 0.371 176.923 176.600 -0.079 0.000 0.988 40 E CA 1.532 57.899 56.400 -0.056 0.000 0.799 40 E CB -0.281 29.379 29.700 -0.066 0.000 0.755 40 E HN 0.684 nan 8.360 nan 0.000 0.447 41 D N 1.172 121.467 120.400 -0.175 0.000 2.398 41 D HA -0.008 4.632 4.640 -0.000 0.000 0.210 41 D C 0.457 176.673 176.300 -0.141 0.000 1.094 41 D CA -0.050 53.737 54.000 -0.355 0.000 0.839 41 D CB 0.017 40.207 40.800 -1.017 0.000 0.963 41 D HN 0.204 nan 8.370 nan 0.000 0.506 42 V N -0.064 119.813 119.914 -0.061 0.000 2.442 42 V HA 0.041 4.161 4.120 -0.000 0.000 0.272 42 V C 0.705 176.823 176.094 0.040 0.000 0.989 42 V CA -0.957 61.339 62.300 -0.006 0.000 1.123 42 V CB -0.990 30.824 31.823 -0.014 0.000 1.008 42 V HN -0.054 nan 8.190 nan 0.000 0.469 43 K N 3.384 123.831 120.400 0.079 0.000 2.229 43 K HA 0.169 4.489 4.320 -0.000 0.000 0.250 43 K C 0.866 177.465 176.600 -0.002 0.000 1.016 43 K CA -0.329 55.991 56.287 0.055 0.000 0.866 43 K CB 0.420 32.948 32.500 0.046 0.000 1.028 43 K HN 0.471 nan 8.250 nan 0.000 0.514 44 I N 0.574 121.117 120.570 -0.044 0.000 2.830 44 I HA -0.143 4.027 4.170 -0.000 0.000 0.263 44 I C 1.519 177.597 176.117 -0.066 0.000 1.230 44 I CA 1.122 62.386 61.300 -0.061 0.000 1.480 44 I CB -0.383 37.559 38.000 -0.095 0.000 1.095 44 I HN 0.438 nan 8.210 nan 0.000 0.455 45 S N 0.941 116.598 115.700 -0.072 0.000 4.027 45 S HA 0.065 4.535 4.470 -0.000 0.000 0.188 45 S C 0.955 175.541 174.600 -0.024 0.000 1.230 45 S CA 0.501 58.670 58.200 -0.052 0.000 0.920 45 S CB -0.815 62.357 63.200 -0.046 0.000 1.577 45 S HN 0.474 nan 8.310 nan 0.000 0.445 46 E N 1.700 121.887 120.200 -0.022 0.000 1.081 46 E HA -0.056 4.294 4.350 -0.000 0.000 0.201 46 E C -0.428 176.164 176.600 -0.013 0.000 0.823 46 E CA -0.030 56.362 56.400 -0.013 0.000 0.808 46 E CB -1.193 28.502 29.700 -0.008 0.000 4.889 46 E HN 0.546 nan 8.360 nan 0.000 0.550 47 L N 2.574 123.788 121.223 -0.016 0.000 2.385 47 L HA 0.447 4.787 4.340 -0.000 0.000 0.285 47 L C -0.530 176.333 176.870 -0.012 0.000 1.125 47 L CA -0.068 54.764 54.840 -0.013 0.000 0.890 47 L CB 0.392 42.443 42.059 -0.013 0.000 1.251 47 L HN 0.070 nan 8.230 nan 0.000 0.445 48 S N 2.648 118.343 115.700 -0.008 0.000 2.576 48 S HA -0.018 4.452 4.470 -0.000 0.000 0.276 48 S C 1.017 175.615 174.600 -0.004 0.000 1.339 48 S CA -0.464 57.732 58.200 -0.006 0.000 1.039 48 S CB 1.628 64.825 63.200 -0.004 0.000 0.902 48 S HN 0.720 nan 8.310 nan 0.000 0.516 49 E N 2.805 123.003 120.200 -0.003 0.000 2.114 49 E HA -0.169 4.181 4.350 -0.000 0.000 0.199 49 E C 1.975 178.575 176.600 0.001 0.000 1.008 49 E CA 1.795 58.195 56.400 -0.000 0.000 0.810 49 E CB -0.678 29.023 29.700 0.001 0.000 0.739 49 E HN 0.821 nan 8.360 nan 0.000 0.456 50 G N -0.514 108.287 108.800 0.001 0.000 2.625 50 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.214 50 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.214 50 G C 1.355 176.256 174.900 0.001 0.000 1.132 50 G CA 0.622 45.722 45.100 0.001 0.000 0.782 50 G HN 0.346 nan 8.290 nan 0.000 0.538 51 Q N -0.825 118.975 119.800 0.000 0.000 2.281 51 Q HA 0.360 4.700 4.340 -0.000 0.000 0.215 51 Q C 1.814 177.815 176.000 0.002 0.000 0.867 51 Q CA -0.235 55.568 55.803 0.000 0.000 0.940 51 Q CB 0.167 28.904 28.738 -0.002 0.000 1.111 51 Q HN 0.503 nan 8.270 nan 0.000 0.513 52 I N 0.453 121.024 120.570 0.003 0.000 3.339 52 I HA -0.077 4.093 4.170 -0.000 0.000 0.285 52 I C 0.699 176.821 176.117 0.009 0.000 1.201 52 I CA 0.672 61.976 61.300 0.006 0.000 1.434 52 I CB 0.324 38.327 38.000 0.005 0.000 1.152 52 I HN 0.212 nan 8.210 nan 0.000 0.443 53 D N -0.176 120.229 120.400 0.008 0.000 2.219 53 D HA -0.206 4.434 4.640 -0.000 0.000 0.205 53 D C 1.951 178.257 176.300 0.010 0.000 0.970 53 D CA 1.554 55.560 54.000 0.010 0.000 0.851 53 D CB -1.005 39.800 40.800 0.008 0.000 0.943 53 D HN 0.343 nan 8.370 nan 0.000 0.488 54 T N -1.473 113.086 114.554 0.008 0.000 2.977 54 T HA -0.056 4.294 4.350 -0.000 0.000 0.271 54 T C 1.877 176.583 174.700 0.011 0.000 1.105 54 T CA 0.610 62.715 62.100 0.008 0.000 1.116 54 T CB -0.432 68.440 68.868 0.005 0.000 0.878 54 T HN 0.211 nan 8.240 nan 0.000 0.509 55 L N -0.318 120.913 121.223 0.012 0.000 2.221 55 L HA 0.277 4.617 4.340 -0.000 0.000 0.202 55 L C 3.151 180.033 176.870 0.021 0.000 1.074 55 L CA 0.460 55.309 54.840 0.016 0.000 0.795 55 L CB -0.453 41.615 42.059 0.016 0.000 0.960 55 L HN 0.131 nan 8.230 nan 0.000 0.458 56 R N 0.452 120.964 120.500 0.019 0.000 2.117 56 R HA -0.249 4.091 4.340 -0.000 0.000 0.243 56 R C 1.844 178.158 176.300 0.024 0.000 1.143 56 R CA 2.186 58.300 56.100 0.022 0.000 0.968 56 R CB -0.122 30.189 30.300 0.018 0.000 0.863 56 R HN 0.270 nan 8.270 nan 0.000 0.444 57 D N -0.091 120.321 120.400 0.021 0.000 2.213 57 D HA -0.111 4.529 4.640 -0.000 0.000 0.205 57 D C 1.524 177.840 176.300 0.027 0.000 0.961 57 D CA 0.838 54.851 54.000 0.021 0.000 0.853 57 D CB 0.098 40.908 40.800 0.017 0.000 0.967 57 D HN 0.133 nan 8.370 nan 0.000 0.496 58 E N -0.517 119.698 120.200 0.025 0.000 2.204 58 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 58 E C 1.772 178.396 176.600 0.041 0.000 0.990 58 E CA 0.376 56.793 56.400 0.027 0.000 0.821 58 E CB 0.010 29.722 29.700 0.020 0.000 0.750 58 E HN 0.181 nan 8.360 nan 0.000 0.477 59 V N -1.009 118.933 119.914 0.046 0.000 3.565 59 V HA 0.262 4.382 4.120 -0.000 0.000 0.260 59 V C 1.619 177.756 176.094 0.072 0.000 1.231 59 V CA 1.006 63.346 62.300 0.066 0.000 1.100 59 V CB 0.284 32.142 31.823 0.059 0.000 0.807 59 V HN 0.278 nan 8.190 nan 0.000 0.454 60 A N -0.128 122.723 122.820 0.051 0.000 2.216 60 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 60 A C 2.065 179.678 177.584 0.049 0.000 1.160 60 A CA 1.460 53.521 52.037 0.040 0.000 0.725 60 A CB -0.361 18.655 19.000 0.027 0.000 0.784 60 A HN 0.599 nan 8.150 nan 0.000 0.472 61 K N -1.466 118.978 120.400 0.074 0.000 1.991 61 K HA 0.006 4.326 4.320 -0.000 0.000 0.207 61 K C 0.177 176.867 176.600 0.149 0.000 1.045 61 K CA 0.724 57.067 56.287 0.094 0.000 0.937 61 K CB -0.100 32.455 32.500 0.093 0.000 0.720 61 K HN 0.432 nan 8.250 nan 0.000 0.438 62 F N 1.648 121.600 119.950 0.003 0.000 2.396 62 F HA 0.139 4.666 4.527 -0.000 0.000 0.343 62 F C -0.157 175.646 175.800 0.006 0.000 1.104 62 F CA -1.119 56.882 58.000 0.001 0.000 1.161 62 F CB 0.711 39.708 39.000 -0.005 0.000 1.146 62 F HN -0.306 nan 8.300 nan 0.000 0.522 63 V N 7.146 126.657 119.914 -0.671 0.000 2.540 63 V HA 0.284 4.404 4.120 -0.000 0.000 0.297 63 V C 0.123 175.951 176.094 -0.443 0.000 1.024 63 V CA 0.501 62.508 62.300 -0.489 0.000 1.105 63 V CB 0.014 31.560 31.823 -0.461 0.000 0.938 63 V HN 0.703 nan 8.190 nan 0.000 0.482 64 V N 1.752 121.571 119.914 -0.158 0.000 3.105 64 V HA 0.787 4.907 4.120 -0.000 0.000 0.311 64 V C 0.228 176.361 176.094 0.066 0.000 1.287 64 V CA -0.828 61.454 62.300 -0.030 0.000 1.066 64 V CB 1.530 33.373 31.823 0.034 0.000 1.105 64 V HN 0.693 nan 8.190 nan 0.000 0.462 65 E N 0.230 120.547 120.200 0.194 0.000 3.500 65 E HA -0.340 4.010 4.350 -0.000 0.000 0.337 65 E C 1.344 177.991 176.600 0.079 0.000 1.533 65 E CA 1.876 58.374 56.400 0.164 0.000 1.949 65 E CB -1.522 28.221 29.700 0.072 0.000 1.853 65 E HN 1.507 nan 8.360 nan 0.000 0.459 66 G N 1.429 110.229 108.800 0.000 0.000 2.599 66 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.219 66 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.219 66 G C 1.058 175.950 174.900 -0.014 0.000 1.193 66 G CA 1.724 46.806 45.100 -0.029 0.000 0.778 66 G HN 0.502 nan 8.290 nan 0.000 0.589 67 D N 0.040 120.433 120.400 -0.012 0.000 2.190 67 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 67 D C 2.362 178.645 176.300 -0.029 0.000 0.992 67 D CA 0.990 54.973 54.000 -0.028 0.000 0.854 67 D CB -0.111 40.663 40.800 -0.043 0.000 0.936 67 D HN 0.300 nan 8.370 nan 0.000 0.462 68 L N 1.309 122.535 121.223 0.005 0.000 2.049 68 L HA -0.059 4.281 4.340 -0.000 0.000 0.203 68 L C 2.309 179.238 176.870 0.098 0.000 1.074 68 L CA 1.380 56.237 54.840 0.029 0.000 0.749 68 L CB -0.327 41.778 42.059 0.075 0.000 0.907 68 L HN -0.192 nan 8.230 nan 0.000 0.439 69 R N -0.477 120.109 120.500 0.143 0.000 2.096 69 R HA -0.256 4.084 4.340 -0.000 0.000 0.240 69 R C 2.340 178.649 176.300 0.015 0.000 1.139 69 R CA 1.821 57.962 56.100 0.068 0.000 0.952 69 R CB -0.775 29.464 30.300 -0.102 0.000 0.854 69 R HN 0.310 nan 8.270 nan 0.000 0.436 70 R N 1.395 121.890 120.500 -0.008 0.000 2.097 70 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 70 R C 2.240 178.531 176.300 -0.015 0.000 1.135 70 R CA 1.851 57.940 56.100 -0.018 0.000 0.934 70 R CB -0.482 29.804 30.300 -0.023 0.000 0.846 70 R HN 0.121 nan 8.270 nan 0.000 0.431 71 E N 0.504 120.695 120.200 -0.016 0.000 2.086 71 E HA -0.225 4.125 4.350 -0.000 0.000 0.200 71 E C 1.987 178.579 176.600 -0.013 0.000 1.012 71 E CA 2.103 58.490 56.400 -0.022 0.000 0.812 71 E CB -0.261 29.415 29.700 -0.039 0.000 0.743 71 E HN 0.518 nan 8.360 nan 0.000 0.453 72 I N 0.206 120.779 120.570 0.005 0.000 2.110 72 I HA -0.245 3.925 4.170 -0.000 0.000 0.236 72 I C 2.426 178.534 176.117 -0.015 0.000 1.068 72 I CA 1.083 62.389 61.300 0.009 0.000 1.333 72 I CB -0.438 37.594 38.000 0.054 0.000 1.054 72 I HN -0.036 nan 8.210 nan 0.000 0.402 73 S N 0.506 116.199 115.700 -0.011 0.000 2.440 73 S HA -0.255 4.215 4.470 -0.000 0.000 0.240 73 S C 1.821 176.394 174.600 -0.045 0.000 1.014 73 S CA 1.651 59.831 58.200 -0.033 0.000 0.980 73 S CB -0.332 62.851 63.200 -0.028 0.000 0.775 73 S HN 0.310 nan 8.310 nan 0.000 0.499 74 M N 2.201 121.780 119.600 -0.035 0.000 2.134 74 M HA -0.064 4.416 4.480 -0.000 0.000 0.262 74 M C 2.290 178.563 176.300 -0.044 0.000 1.076 74 M CA 1.744 57.023 55.300 -0.036 0.000 1.143 74 M CB -0.777 31.807 32.600 -0.026 0.000 1.346 74 M HN 0.332 nan 8.290 nan 0.000 0.421 75 S N 0.091 115.766 115.700 -0.042 0.000 2.392 75 S HA -0.220 4.250 4.470 -0.000 0.000 0.232 75 S C 1.978 176.529 174.600 -0.082 0.000 1.041 75 S CA 1.894 60.066 58.200 -0.046 0.000 1.026 75 S CB -1.379 61.800 63.200 -0.033 0.000 0.845 75 S HN 0.619 nan 8.310 nan 0.000 0.465 76 I N 1.414 121.909 120.570 -0.125 0.000 2.286 76 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 76 I C 2.678 178.696 176.117 -0.164 0.000 1.104 76 I CA 1.073 62.233 61.300 -0.233 0.000 1.397 76 I CB -0.270 37.544 38.000 -0.309 0.000 1.072 76 I HN 0.237 nan 8.210 nan 0.000 0.417 77 K N 0.720 121.061 120.400 -0.099 0.000 2.032 77 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 77 K C 2.134 178.707 176.600 -0.044 0.000 1.048 77 K CA 1.331 57.582 56.287 -0.060 0.000 0.927 77 K CB -0.525 31.950 32.500 -0.042 0.000 0.712 77 K HN 0.262 nan 8.250 nan 0.000 0.441 78 R N 1.192 121.667 120.500 -0.041 0.000 2.119 78 R HA -0.154 4.186 4.340 -0.000 0.000 0.246 78 R C 2.451 178.741 176.300 -0.017 0.000 1.146 78 R CA 1.246 57.332 56.100 -0.024 0.000 0.962 78 R CB -0.333 29.954 30.300 -0.021 0.000 0.863 78 R HN 0.114 nan 8.270 nan 0.000 0.442 79 L N -0.004 121.201 121.223 -0.030 0.000 1.943 79 L HA -0.279 4.061 4.340 -0.000 0.000 0.215 79 L C 2.715 179.589 176.870 0.006 0.000 1.074 79 L CA 1.970 56.806 54.840 -0.006 0.000 0.759 79 L CB -0.380 41.671 42.059 -0.013 0.000 0.888 79 L HN 0.335 nan 8.230 nan 0.000 0.433 80 M N -0.617 118.980 119.600 -0.005 0.000 2.082 80 M HA -0.290 4.190 4.480 -0.000 0.000 0.258 80 M C 1.817 178.121 176.300 0.006 0.000 1.069 80 M CA 1.841 57.145 55.300 0.007 0.000 1.102 80 M CB -0.649 31.951 32.600 0.001 0.000 1.336 80 M HN 0.234 nan 8.290 nan 0.000 0.404 81 D N 0.372 120.772 120.400 -0.001 0.000 2.190 81 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 81 D C 1.927 178.231 176.300 0.007 0.000 0.992 81 D CA 1.162 55.162 54.000 0.001 0.000 0.854 81 D CB -0.231 40.567 40.800 -0.004 0.000 0.936 81 D HN 0.374 nan 8.370 nan 0.000 0.462 82 L N -1.271 119.958 121.223 0.011 0.000 2.102 82 L HA 0.150 4.490 4.340 -0.000 0.000 0.202 82 L C 1.530 178.414 176.870 0.023 0.000 1.076 82 L CA 0.738 55.589 54.840 0.017 0.000 0.761 82 L CB -0.584 41.487 42.059 0.021 0.000 0.921 82 L HN 0.157 nan 8.230 nan 0.000 0.444 83 G N 0.107 108.923 108.800 0.027 0.000 2.255 83 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.239 83 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.239 83 G C 0.566 175.496 174.900 0.049 0.000 1.083 83 G CA 0.095 45.214 45.100 0.032 0.000 0.826 83 G HN 0.468 nan 8.290 nan 0.000 0.493 84 C N -1.922 117.414 119.300 0.061 0.000 7.407 84 C HA 0.641 5.101 4.460 -0.000 0.000 0.221 84 C C 1.815 176.895 174.990 0.151 0.000 2.082 84 C CA 1.560 60.634 59.018 0.094 0.000 1.893 84 C CB -0.635 27.163 27.740 0.096 0.000 1.806 84 C HN 1.095 nan 8.230 nan 0.000 0.170 85 Y N 1.077 121.394 120.300 0.027 0.000 2.723 85 Y HA 0.328 4.878 4.550 -0.000 0.000 0.272 85 Y C 2.702 178.618 175.900 0.026 0.000 1.142 85 Y CA 0.307 58.419 58.100 0.020 0.000 1.217 85 Y CB -0.356 38.111 38.460 0.012 0.000 1.391 85 Y HN 0.271 nan 8.280 nan 0.000 0.479 86 R N 0.424 120.907 120.500 -0.029 0.000 2.096 86 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 86 R C 2.325 178.645 176.300 0.034 0.000 1.127 86 R CA 1.363 57.423 56.100 -0.068 0.000 0.968 86 R CB -1.010 29.352 30.300 0.104 0.000 0.861 86 R HN 0.478 nan 8.270 nan 0.000 0.440 87 G N 2.242 111.078 108.800 0.061 0.000 2.433 87 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 87 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 87 G C 1.570 176.483 174.900 0.021 0.000 1.186 87 G CA 0.472 45.617 45.100 0.075 0.000 0.779 87 G HN 0.123 nan 8.290 nan 0.000 0.543 88 L N -0.084 121.114 121.223 -0.041 0.000 2.127 88 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 88 L C 3.146 179.936 176.870 -0.133 0.000 1.089 88 L CA 0.781 55.582 54.840 -0.065 0.000 0.757 88 L CB -0.353 41.679 42.059 -0.046 0.000 0.899 88 L HN 0.075 nan 8.230 nan 0.000 0.434 89 R N -0.758 119.583 120.500 -0.265 0.000 2.090 89 R HA -0.076 4.264 4.340 -0.000 0.000 0.228 89 R C 2.188 178.343 176.300 -0.242 0.000 1.110 89 R CA 1.058 56.959 56.100 -0.331 0.000 0.973 89 R CB -0.664 29.316 30.300 -0.534 0.000 0.869 89 R HN 0.504 nan 8.270 nan 0.000 0.440 90 H N -0.253 118.750 119.070 -0.111 0.000 2.457 90 H HA -0.025 4.531 4.556 0.000 0.000 0.294 90 H C 1.933 177.231 175.328 -0.051 0.000 1.064 90 H CA 1.065 57.074 56.048 -0.066 0.000 1.330 90 H CB 0.175 29.907 29.762 -0.050 0.000 1.395 90 H HN 0.108 nan 8.280 nan 0.000 0.541 91 R N 0.734 121.268 120.500 0.056 0.000 2.300 91 R HA 0.060 4.400 4.340 -0.000 0.000 0.199 91 R C 1.473 177.771 176.300 -0.003 0.000 0.920 91 R CA 0.194 56.308 56.100 0.024 0.000 1.046 91 R CB 0.396 30.707 30.300 0.018 0.000 0.984 91 R HN 0.104 nan 8.270 nan 0.000 0.493 92 R N -0.763 119.720 120.500 -0.028 0.000 2.437 92 R HA 0.180 4.520 4.340 -0.000 0.000 0.257 92 R C 0.053 176.330 176.300 -0.039 0.000 0.927 92 R CA 0.520 56.599 56.100 -0.035 0.000 1.078 92 R CB 1.312 31.582 30.300 -0.050 0.000 1.161 92 R HN 0.295 nan 8.270 nan 0.000 0.529 93 G N 2.316 111.090 108.800 -0.043 0.000 2.370 93 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.295 93 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.295 93 G C -0.364 174.503 174.900 -0.056 0.000 1.045 93 G CA 0.192 45.267 45.100 -0.041 0.000 1.199 93 G HN 0.145 nan 8.290 nan 0.000 0.513 94 L N -0.066 121.101 121.223 -0.094 0.000 2.479 94 L HA 0.573 4.913 4.340 -0.000 0.000 0.255 94 L C -2.157 174.634 176.870 -0.133 0.000 1.026 94 L CA -2.615 52.170 54.840 -0.091 0.000 0.842 94 L CB 2.758 44.769 42.059 -0.079 0.000 1.444 94 L HN -0.015 nan 8.230 nan 0.000 0.409 95 P HA 0.025 nan 4.420 nan 0.000 0.267 95 P C 0.382 177.601 177.300 -0.134 0.000 1.205 95 P CA -0.037 63.007 63.100 -0.095 0.000 0.765 95 P CB 1.191 32.868 31.700 -0.038 0.000 0.828 96 V N 4.769 124.575 119.914 -0.180 0.000 2.535 96 V HA -0.059 4.061 4.120 -0.000 0.000 0.246 96 V C 2.038 178.123 176.094 -0.016 0.000 1.045 96 V CA 1.467 63.641 62.300 -0.210 0.000 1.058 96 V CB -0.823 30.825 31.823 -0.293 0.000 0.689 96 V HN 0.517 nan 8.190 nan 0.000 0.461 97 R N 0.529 121.034 120.500 0.008 0.000 2.404 97 R HA 0.286 4.626 4.340 -0.000 0.000 0.236 97 R C 1.533 177.876 176.300 0.072 0.000 1.044 97 R CA 0.689 56.822 56.100 0.054 0.000 1.133 97 R CB -0.046 30.274 30.300 0.032 0.000 1.142 97 R HN 0.589 nan 8.270 nan 0.000 0.512 98 G N 0.517 109.378 108.800 0.102 0.000 2.234 98 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.235 98 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.235 98 G C 0.071 175.004 174.900 0.055 0.000 0.997 98 G CA -0.427 44.728 45.100 0.092 0.000 0.623 98 G HN 0.357 nan 8.290 nan 0.000 0.514 99 Q N 1.262 121.084 119.800 0.036 0.000 2.352 99 Q HA 0.354 4.694 4.340 -0.000 0.000 0.326 99 Q C 1.112 177.126 176.000 0.023 0.000 1.135 99 Q CA 0.898 56.714 55.803 0.022 0.000 1.000 99 Q CB 0.181 28.926 28.738 0.012 0.000 1.237 99 Q HN 0.853 nan 8.270 nan 0.000 0.409 100 R N 0.028 120.538 120.500 0.017 0.000 2.640 100 R HA 0.078 4.418 4.340 -0.000 0.000 0.270 100 R C 0.374 176.681 176.300 0.013 0.000 1.024 100 R CA 0.698 56.807 56.100 0.015 0.000 1.085 100 R CB 0.037 30.343 30.300 0.010 0.000 0.963 100 R HN 0.802 nan 8.270 nan 0.000 0.426 101 T N -1.876 112.686 114.554 0.014 0.000 3.010 101 T HA 0.066 4.416 4.350 -0.000 0.000 0.257 101 T C 1.418 176.123 174.700 0.007 0.000 1.020 101 T CA -0.307 61.799 62.100 0.009 0.000 0.938 101 T CB 0.122 68.997 68.868 0.011 0.000 1.049 101 T HN 0.684 nan 8.240 nan 0.000 0.522 102 K N 2.205 122.610 120.400 0.008 0.000 2.020 102 K HA -0.090 4.230 4.320 -0.000 0.000 0.212 102 K C 0.691 177.294 176.600 0.004 0.000 1.050 102 K CA 1.868 58.159 56.287 0.006 0.000 0.929 102 K CB -0.258 32.245 32.500 0.006 0.000 0.714 102 K HN 0.630 nan 8.250 nan 0.000 0.443 103 T N -2.111 112.445 114.554 0.004 0.000 2.838 103 T HA 0.261 4.611 4.350 -0.000 0.000 0.292 103 T C -0.744 173.958 174.700 0.003 0.000 1.113 103 T CA -0.986 61.116 62.100 0.003 0.000 1.008 103 T CB 1.110 69.979 68.868 0.003 0.000 1.259 103 T HN 0.228 nan 8.240 nan 0.000 0.520 104 N N 0.328 119.029 118.700 0.002 0.000 2.607 104 N HA -0.144 4.596 4.740 -0.000 0.000 0.285 104 N C 0.067 175.578 175.510 0.001 0.000 1.151 104 N CA 0.833 53.884 53.050 0.002 0.000 0.749 104 N CB -1.014 37.474 38.487 0.003 0.000 0.923 104 N HN 1.075 nan 8.380 nan 0.000 0.552 105 A N 0.965 123.784 122.820 -0.001 0.000 2.630 105 A HA 0.203 4.523 4.320 -0.000 0.000 0.287 105 A C 1.685 179.265 177.584 -0.006 0.000 1.040 105 A CA -0.325 51.710 52.037 -0.005 0.000 0.971 105 A CB 0.486 19.482 19.000 -0.007 0.000 1.241 105 A HN 0.227 nan 8.150 nan 0.000 0.558 106 R N 0.439 120.937 120.500 -0.003 0.000 2.119 106 R HA -0.130 4.210 4.340 -0.000 0.000 0.246 106 R C 1.804 178.102 176.300 -0.003 0.000 1.146 106 R CA 2.298 58.397 56.100 -0.002 0.000 0.962 106 R CB -1.148 29.151 30.300 -0.000 0.000 0.863 106 R HN 0.545 nan 8.270 nan 0.000 0.442 107 T N 0.203 114.756 114.554 -0.002 0.000 2.652 107 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 107 T C 1.851 176.549 174.700 -0.003 0.000 1.039 107 T CA 1.726 63.826 62.100 0.000 0.000 1.153 107 T CB -0.171 68.698 68.868 0.003 0.000 0.863 107 T HN 0.100 nan 8.240 nan 0.000 0.428 108 R N 0.763 121.256 120.500 -0.011 0.000 2.297 108 R HA 0.245 4.585 4.340 -0.000 0.000 0.197 108 R C 1.978 178.265 176.300 -0.021 0.000 0.943 108 R CA 0.842 56.930 56.100 -0.020 0.000 1.038 108 R CB -0.023 30.252 30.300 -0.042 0.000 0.957 108 R HN 0.273 nan 8.270 nan 0.000 0.484 109 K N -1.375 119.016 120.400 -0.015 0.000 2.262 109 K HA 0.235 4.555 4.320 -0.000 0.000 0.200 109 K C -0.319 176.276 176.600 -0.008 0.000 1.058 109 K CA 0.756 57.035 56.287 -0.013 0.000 0.974 109 K CB 0.528 33.021 32.500 -0.011 0.000 0.910 109 K HN 0.221 nan 8.250 nan 0.000 0.484 110 G N 1.835 110.632 108.800 -0.005 0.000 2.697 110 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.686 110 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.686 110 G C -2.808 172.090 174.900 -0.002 0.000 1.179 110 G CA -1.076 44.023 45.100 -0.002 0.000 0.765 110 G HN -0.016 nan 8.290 nan 0.000 0.649 111 P HA 0.126 nan 4.420 nan 0.000 0.264 111 P C 0.530 177.829 177.300 -0.001 0.000 1.173 111 P CA 0.280 63.380 63.100 -0.000 0.000 0.761 111 P CB 0.310 32.010 31.700 -0.000 0.000 0.794 112 R N 2.434 122.934 120.500 -0.001 0.000 2.532 112 R HA 0.475 4.815 4.340 -0.000 0.000 0.272 112 R C 0.006 176.306 176.300 -0.000 0.000 1.032 112 R CA -0.433 55.666 56.100 -0.001 0.000 1.089 112 R CB 1.230 31.529 30.300 -0.000 0.000 1.098 112 R HN 0.388 nan 8.270 nan 0.000 0.526 113 K N 0.230 120.630 120.400 -0.001 0.000 2.937 113 K HA 0.213 4.533 4.320 -0.000 0.000 0.194 113 K C -1.505 175.095 176.600 -0.000 0.000 1.589 113 K CA -0.405 55.882 56.287 -0.000 0.000 1.303 113 K CB -1.075 31.424 32.500 -0.001 0.000 1.864 113 K HN 0.532 nan 8.250 nan 0.000 0.608 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 114 P CB 0.000 31.700 31.700 -0.000 0.000 0.726