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 3ofa_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 0.000 177.598 177.584 0.024 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 R N 1.189 121.702 120.500 0.022 0.000 2.078 2 R HA 0.285 4.625 4.340 -0.000 0.000 0.224 2 R C 1.166 177.480 176.300 0.023 0.000 1.149 2 R CA 0.969 57.082 56.100 0.022 0.000 0.916 2 R CB -0.969 29.342 30.300 0.018 0.000 0.821 2 R HN 1.635 nan 8.270 nan 0.000 0.434 3 I N -2.003 118.579 120.570 0.020 0.000 8.587 3 I HA -0.289 3.881 4.170 -0.000 0.000 0.126 3 I C 0.503 176.634 176.117 0.025 0.000 1.857 3 I CA 0.267 61.580 61.300 0.021 0.000 2.041 3 I CB -0.983 37.031 38.000 0.022 0.000 3.855 3 I HN 0.887 nan 8.210 nan 0.000 0.170 4 A N 3.454 126.288 122.820 0.022 0.000 2.290 4 A HA -0.246 4.074 4.320 -0.000 0.000 0.359 4 A C 1.401 178.997 177.584 0.022 0.000 1.653 4 A CA 2.686 54.737 52.037 0.024 0.000 1.039 4 A CB -2.299 16.720 19.000 0.031 0.000 1.478 4 A HN 2.822 nan 8.150 nan 0.000 0.694 5 G N -1.435 107.382 108.800 0.028 0.000 2.377 5 G HA2 0.581 4.541 3.960 -0.000 0.000 0.299 5 G HA3 0.581 4.541 3.960 -0.000 0.000 0.299 5 G C 0.549 175.463 174.900 0.024 0.000 1.150 5 G CA -0.008 45.108 45.100 0.027 0.000 0.847 5 G HN 1.408 nan 8.290 nan 0.000 0.501 6 I N 0.710 121.290 120.570 0.016 0.000 3.055 6 I HA -0.118 4.052 4.170 -0.000 0.000 0.277 6 I C 0.953 177.080 176.117 0.018 0.000 1.306 6 I CA -0.551 60.757 61.300 0.013 0.000 1.426 6 I CB -1.553 36.451 38.000 0.005 0.000 1.081 6 I HN 0.455 nan 8.210 nan 0.000 0.502 7 N N 1.786 120.500 118.700 0.025 0.000 2.468 7 N HA 0.253 4.993 4.740 -0.000 0.000 0.265 7 N C -0.488 175.042 175.510 0.033 0.000 1.199 7 N CA -0.193 52.875 53.050 0.030 0.000 0.928 7 N CB 0.421 38.932 38.487 0.041 0.000 1.059 7 N HN 0.240 nan 8.380 nan 0.000 0.467 8 I N 5.678 126.269 120.570 0.035 0.000 2.412 8 I HA 0.311 4.481 4.170 -0.000 0.000 0.279 8 I C -2.038 174.114 176.117 0.059 0.000 1.063 8 I CA -1.547 59.778 61.300 0.042 0.000 1.193 8 I CB 0.774 38.798 38.000 0.041 0.000 1.370 8 I HN 0.388 nan 8.210 nan 0.000 0.479 9 P HA 0.727 nan 4.420 nan 0.000 0.295 9 P C -1.267 176.087 177.300 0.089 0.000 1.319 9 P CA -0.262 62.885 63.100 0.078 0.000 0.940 9 P CB 2.886 34.621 31.700 0.059 0.000 1.192 10 D N -0.764 119.725 120.400 0.149 0.000 2.896 10 D HA 0.184 4.824 4.640 -0.000 0.000 0.326 10 D C -1.065 175.378 176.300 0.239 0.000 1.348 10 D CA -0.044 54.008 54.000 0.087 0.000 0.746 10 D CB -0.455 40.271 40.800 -0.123 0.000 1.307 10 D HN 0.628 nan 8.370 nan 0.000 0.447 11 H N -2.044 117.026 119.070 -0.001 0.000 3.164 11 H HA 0.006 4.562 4.556 0.000 0.000 0.223 11 H C -0.722 174.582 175.328 -0.039 0.000 1.177 11 H CA 1.347 57.387 56.048 -0.014 0.000 1.120 11 H CB -1.647 28.107 29.762 -0.013 0.000 1.192 11 H HN 0.451 nan 8.280 nan 0.000 0.313 12 K N -0.418 119.997 120.400 0.025 0.000 2.430 12 K HA 0.495 4.815 4.320 -0.000 0.000 0.268 12 K C -0.409 176.180 176.600 -0.019 0.000 1.043 12 K CA -1.205 55.044 56.287 -0.063 0.000 0.899 12 K CB 1.246 33.721 32.500 -0.042 0.000 1.472 12 K HN 0.005 nan 8.250 nan 0.000 0.451 13 H N 0.084 119.163 119.070 0.015 0.000 2.895 13 H HA 0.002 4.558 4.556 0.000 0.000 0.371 13 H C 0.985 176.316 175.328 0.005 0.000 1.219 13 H CA 0.633 56.685 56.048 0.006 0.000 1.431 13 H CB 0.654 30.420 29.762 0.007 0.000 1.414 13 H HN 0.860 nan 8.280 nan 0.000 0.617 14 A N 1.934 124.838 122.820 0.139 0.000 1.929 14 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 14 A C 2.452 180.071 177.584 0.058 0.000 1.176 14 A CA 1.542 53.620 52.037 0.067 0.000 0.628 14 A CB -0.820 18.201 19.000 0.036 0.000 0.816 14 A HN 0.557 nan 8.150 nan 0.000 0.444 15 V N -1.796 118.155 119.914 0.060 0.000 2.490 15 V HA -0.174 3.946 4.120 -0.000 0.000 0.250 15 V C 2.138 178.263 176.094 0.051 0.000 1.061 15 V CA 1.942 64.268 62.300 0.044 0.000 1.064 15 V CB -0.847 30.995 31.823 0.032 0.000 0.670 15 V HN 0.483 nan 8.190 nan 0.000 0.461 16 I N 0.678 121.292 120.570 0.073 0.000 2.585 16 I HA 0.092 4.262 4.170 -0.000 0.000 0.254 16 I C 2.834 178.980 176.117 0.049 0.000 1.129 16 I CA 1.033 62.368 61.300 0.059 0.000 1.455 16 I CB -0.464 37.575 38.000 0.066 0.000 1.111 16 I HN 0.309 nan 8.210 nan 0.000 0.433 17 A N 1.113 123.964 122.820 0.053 0.000 1.930 17 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 17 A C 2.209 179.820 177.584 0.045 0.000 1.175 17 A CA 1.095 53.160 52.037 0.047 0.000 0.627 17 A CB -0.571 18.457 19.000 0.047 0.000 0.815 17 A HN 0.279 nan 8.150 nan 0.000 0.443 18 L N 0.840 122.088 121.223 0.042 0.000 2.127 18 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 18 L C 2.946 179.841 176.870 0.041 0.000 1.089 18 L CA 2.556 57.420 54.840 0.039 0.000 0.757 18 L CB -1.781 40.298 42.059 0.034 0.000 0.899 18 L HN 0.725 nan 8.230 nan 0.000 0.434 19 T N -4.143 110.434 114.554 0.039 0.000 2.822 19 T HA -0.174 4.176 4.350 -0.000 0.000 0.270 19 T C 2.064 176.791 174.700 0.045 0.000 1.064 19 T CA 1.505 63.627 62.100 0.036 0.000 1.131 19 T CB -0.347 68.540 68.868 0.032 0.000 0.858 19 T HN 0.233 nan 8.240 nan 0.000 0.483 20 S N 1.430 117.160 115.700 0.050 0.000 2.374 20 S HA -0.007 4.463 4.470 -0.000 0.000 0.227 20 S C 0.808 175.454 174.600 0.077 0.000 1.037 20 S CA 0.634 58.870 58.200 0.059 0.000 1.024 20 S CB -0.716 62.517 63.200 0.054 0.000 0.861 20 S HN 0.544 nan 8.310 nan 0.000 0.456 21 I N 1.551 122.164 120.570 0.072 0.000 2.845 21 I HA -0.122 4.048 4.170 -0.000 0.000 0.296 21 I C 0.287 176.472 176.117 0.114 0.000 1.216 21 I CA 0.271 61.624 61.300 0.089 0.000 1.438 21 I CB -0.192 37.850 38.000 0.071 0.000 1.342 21 I HN 0.210 nan 8.210 nan 0.000 0.577 22 Y N 6.200 126.510 120.300 0.016 0.000 2.573 22 Y HA 0.476 5.026 4.550 -0.000 0.000 0.346 22 Y C 0.923 176.831 175.900 0.013 0.000 1.198 22 Y CA 0.294 58.401 58.100 0.012 0.000 1.627 22 Y CB -0.258 38.202 38.460 -0.001 0.000 1.457 22 Y HN 0.692 nan 8.280 nan 0.000 0.483 23 G N 3.249 111.911 108.800 -0.229 0.000 3.216 23 G HA2 0.044 4.004 3.960 -0.000 0.000 0.221 23 G HA3 0.044 4.004 3.960 -0.000 0.000 0.221 23 G C -1.256 173.660 174.900 0.026 0.000 0.949 23 G CA -0.105 44.902 45.100 -0.155 0.000 0.952 23 G HN 1.141 nan 8.290 nan 0.000 0.657 24 V N -1.292 118.623 119.914 0.002 0.000 2.488 24 V HA 0.932 5.052 4.120 -0.000 0.000 0.293 24 V C 0.374 176.473 176.094 0.008 0.000 1.027 24 V CA -0.077 62.243 62.300 0.032 0.000 0.862 24 V CB 1.093 32.944 31.823 0.046 0.000 1.008 24 V HN 0.952 nan 8.190 nan 0.000 0.428 25 G N 2.829 111.631 108.800 0.003 0.000 2.521 25 G HA2 0.465 4.425 3.960 -0.000 0.000 0.323 25 G HA3 0.465 4.425 3.960 -0.000 0.000 0.323 25 G C 0.426 175.326 174.900 0.000 0.000 1.211 25 G CA -0.776 44.323 45.100 -0.001 0.000 0.979 25 G HN 0.586 nan 8.290 nan 0.000 0.490 26 K N -0.423 119.978 120.400 0.002 0.000 2.242 26 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 26 K C 2.515 179.111 176.600 -0.007 0.000 1.045 26 K CA 1.713 58.001 56.287 0.002 0.000 0.930 26 K CB -0.507 31.995 32.500 0.004 0.000 0.726 26 K HN 0.494 nan 8.250 nan 0.000 0.462 27 T N 0.186 114.731 114.554 -0.016 0.000 2.732 27 T HA -0.033 4.317 4.350 -0.000 0.000 0.261 27 T C 1.973 176.650 174.700 -0.038 0.000 1.040 27 T CA 0.816 62.899 62.100 -0.029 0.000 1.145 27 T CB 0.005 68.850 68.868 -0.038 0.000 0.866 27 T HN 0.262 nan 8.240 nan 0.000 0.427 28 R N 0.987 121.462 120.500 -0.042 0.000 2.081 28 R HA -0.005 4.335 4.340 -0.000 0.000 0.235 28 R C 2.781 179.070 176.300 -0.018 0.000 1.131 28 R CA 1.264 57.336 56.100 -0.047 0.000 0.960 28 R CB -0.548 29.731 30.300 -0.034 0.000 0.856 28 R HN 0.245 nan 8.270 nan 0.000 0.436 29 S N 0.519 116.217 115.700 -0.003 0.000 2.507 29 S HA -0.060 4.410 4.470 -0.000 0.000 0.235 29 S C 1.480 176.081 174.600 0.001 0.000 0.988 29 S CA 1.028 59.233 58.200 0.007 0.000 0.944 29 S CB 0.100 63.309 63.200 0.016 0.000 0.762 29 S HN 0.239 nan 8.310 nan 0.000 0.526 30 K N 0.640 121.036 120.400 -0.008 0.000 2.078 30 K HA 0.206 4.526 4.320 -0.000 0.000 0.203 30 K C 2.334 178.925 176.600 -0.015 0.000 1.043 30 K CA 0.933 57.214 56.287 -0.011 0.000 0.960 30 K CB -0.382 32.109 32.500 -0.014 0.000 0.761 30 K HN 0.320 nan 8.250 nan 0.000 0.448 31 A N 1.596 124.402 122.820 -0.023 0.000 2.178 31 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 31 A C 1.904 179.478 177.584 -0.018 0.000 1.157 31 A CA 0.958 52.979 52.037 -0.026 0.000 0.689 31 A CB -0.395 18.579 19.000 -0.043 0.000 0.787 31 A HN 0.091 nan 8.150 nan 0.000 0.465 32 I N -0.535 120.030 120.570 -0.009 0.000 2.188 32 I HA -0.108 4.062 4.170 -0.000 0.000 0.237 32 I C 2.367 178.485 176.117 0.001 0.000 1.073 32 I CA 1.128 62.429 61.300 0.002 0.000 1.359 32 I CB -1.392 36.616 38.000 0.012 0.000 1.083 32 I HN 0.271 nan 8.210 nan 0.000 0.412 33 L N 0.717 121.941 121.223 0.001 0.000 2.201 33 L HA -0.057 4.283 4.340 -0.000 0.000 0.212 33 L C 2.096 178.963 176.870 -0.005 0.000 1.105 33 L CA 0.970 55.810 54.840 -0.000 0.000 0.775 33 L CB -0.596 41.464 42.059 0.001 0.000 0.913 33 L HN 0.167 nan 8.230 nan 0.000 0.440 34 A N -0.282 122.533 122.820 -0.008 0.000 2.359 34 A HA 0.493 4.813 4.320 -0.000 0.000 0.240 34 A C 1.345 178.923 177.584 -0.010 0.000 1.306 34 A CA 0.689 52.719 52.037 -0.011 0.000 0.898 34 A CB -0.434 18.558 19.000 -0.014 0.000 0.956 34 A HN 0.279 nan 8.150 nan 0.000 0.497 35 A N -1.585 121.231 122.820 -0.007 0.000 2.610 35 A HA 0.680 5.000 4.320 -0.000 0.000 0.290 35 A C 0.792 178.374 177.584 -0.003 0.000 1.001 35 A CA 0.669 52.703 52.037 -0.006 0.000 1.004 35 A CB -0.135 18.861 19.000 -0.007 0.000 1.220 35 A HN 1.130 nan 8.150 nan 0.000 0.507 36 A N -2.232 120.586 122.820 -0.003 0.000 2.574 36 A HA 0.492 4.812 4.320 -0.000 0.000 0.170 36 A C 1.506 179.088 177.584 -0.003 0.000 1.617 36 A CA 0.868 52.904 52.037 -0.002 0.000 1.189 36 A CB -0.306 18.694 19.000 0.001 0.000 1.496 36 A HN 1.964 nan 8.150 nan 0.000 0.505 37 G N -0.010 108.787 108.800 -0.006 0.000 2.175 37 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.244 37 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.244 37 G C 0.090 174.985 174.900 -0.008 0.000 0.982 37 G CA 0.178 45.273 45.100 -0.007 0.000 0.641 37 G HN 0.560 nan 8.290 nan 0.000 0.527 38 I N 1.555 122.121 120.570 -0.007 0.000 2.696 38 I HA 0.542 4.712 4.170 -0.000 0.000 0.284 38 I C 1.309 177.418 176.117 -0.013 0.000 1.129 38 I CA -0.093 61.203 61.300 -0.008 0.000 1.410 38 I CB 0.368 38.365 38.000 -0.004 0.000 1.399 38 I HN 0.353 nan 8.210 nan 0.000 0.579 39 A N 5.039 127.848 122.820 -0.018 0.000 2.280 39 A HA 0.198 4.518 4.320 -0.000 0.000 0.268 39 A C 1.295 178.858 177.584 -0.035 0.000 1.111 39 A CA -0.065 51.955 52.037 -0.029 0.000 0.814 39 A CB 0.189 19.167 19.000 -0.037 0.000 1.093 39 A HN 0.845 nan 8.150 nan 0.000 0.498 40 E N -0.280 119.888 120.200 -0.053 0.000 2.028 40 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 40 E C 0.262 176.811 176.600 -0.085 0.000 0.984 40 E CA 1.420 57.785 56.400 -0.060 0.000 0.800 40 E CB -0.276 29.381 29.700 -0.072 0.000 0.758 40 E HN 0.665 nan 8.360 nan 0.000 0.448 41 D N 1.294 121.586 120.400 -0.180 0.000 2.402 41 D HA 0.006 4.646 4.640 -0.000 0.000 0.216 41 D C 0.363 176.586 176.300 -0.129 0.000 1.128 41 D CA -0.211 53.566 54.000 -0.372 0.000 0.833 41 D CB 0.064 40.257 40.800 -1.012 0.000 0.971 41 D HN 0.197 nan 8.370 nan 0.000 0.503 42 V N -0.253 119.633 119.914 -0.046 0.000 2.416 42 V HA 0.083 4.203 4.120 -0.000 0.000 0.267 42 V C 0.785 176.909 176.094 0.051 0.000 1.007 42 V CA -1.017 61.287 62.300 0.006 0.000 1.102 42 V CB -0.871 30.948 31.823 -0.008 0.000 1.035 42 V HN -0.074 nan 8.190 nan 0.000 0.473 43 K N 3.248 123.703 120.400 0.092 0.000 2.229 43 K HA 0.148 4.468 4.320 -0.000 0.000 0.250 43 K C 0.870 177.469 176.600 -0.001 0.000 1.016 43 K CA -0.302 56.020 56.287 0.058 0.000 0.866 43 K CB 0.385 32.912 32.500 0.045 0.000 1.028 43 K HN 0.460 nan 8.250 nan 0.000 0.514 44 I N 0.491 121.032 120.570 -0.049 0.000 2.830 44 I HA -0.133 4.037 4.170 -0.000 0.000 0.263 44 I C 1.447 177.525 176.117 -0.065 0.000 1.230 44 I CA 1.111 62.371 61.300 -0.067 0.000 1.480 44 I CB -0.390 37.541 38.000 -0.115 0.000 1.095 44 I HN 0.407 nan 8.210 nan 0.000 0.455 45 S N 0.990 116.651 115.700 -0.065 0.000 4.051 45 S HA 0.092 4.562 4.470 -0.000 0.000 0.215 45 S C 0.943 175.532 174.600 -0.018 0.000 1.289 45 S CA 0.456 58.631 58.200 -0.042 0.000 0.907 45 S CB -0.806 62.375 63.200 -0.031 0.000 1.603 45 S HN 0.460 nan 8.310 nan 0.000 0.453 46 E N 2.067 122.256 120.200 -0.018 0.000 1.160 46 E HA -0.077 4.273 4.350 -0.000 0.000 0.204 46 E C -0.428 176.166 176.600 -0.011 0.000 0.744 46 E CA 0.010 56.404 56.400 -0.010 0.000 0.836 46 E CB -1.254 28.444 29.700 -0.004 0.000 4.897 46 E HN 0.556 nan 8.360 nan 0.000 0.548 47 L N 2.554 123.768 121.223 -0.015 0.000 2.433 47 L HA 0.424 4.764 4.340 -0.000 0.000 0.284 47 L C -0.524 176.339 176.870 -0.013 0.000 1.120 47 L CA -0.004 54.828 54.840 -0.013 0.000 0.879 47 L CB 0.405 42.455 42.059 -0.015 0.000 1.232 47 L HN 0.079 nan 8.230 nan 0.000 0.454 48 S N 2.755 118.450 115.700 -0.008 0.000 2.580 48 S HA 0.002 4.472 4.470 -0.000 0.000 0.274 48 S C 0.995 175.592 174.600 -0.005 0.000 1.329 48 S CA -0.506 57.690 58.200 -0.006 0.000 1.036 48 S CB 1.660 64.857 63.200 -0.004 0.000 0.919 48 S HN 0.715 nan 8.310 nan 0.000 0.515 49 E N 2.732 122.930 120.200 -0.004 0.000 2.187 49 E HA -0.158 4.192 4.350 -0.000 0.000 0.199 49 E C 1.915 178.515 176.600 0.000 0.000 1.004 49 E CA 1.671 58.070 56.400 -0.001 0.000 0.813 49 E CB -0.577 29.123 29.700 -0.000 0.000 0.736 49 E HN 0.817 nan 8.360 nan 0.000 0.468 50 G N -0.542 108.257 108.800 -0.000 0.000 2.679 50 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.212 50 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.212 50 G C 1.366 176.266 174.900 0.001 0.000 1.137 50 G CA 0.526 45.627 45.100 0.001 0.000 0.787 50 G HN 0.321 nan 8.290 nan 0.000 0.534 51 Q N -0.795 119.005 119.800 -0.000 0.000 2.281 51 Q HA 0.362 4.702 4.340 -0.000 0.000 0.215 51 Q C 1.799 177.800 176.000 0.001 0.000 0.867 51 Q CA -0.223 55.579 55.803 -0.000 0.000 0.940 51 Q CB 0.191 28.928 28.738 -0.002 0.000 1.111 51 Q HN 0.500 nan 8.270 nan 0.000 0.513 52 I N 0.539 121.110 120.570 0.002 0.000 3.526 52 I HA -0.071 4.099 4.170 -0.000 0.000 0.294 52 I C 0.547 176.668 176.117 0.007 0.000 1.229 52 I CA 0.592 61.894 61.300 0.004 0.000 1.408 52 I CB 0.380 38.381 38.000 0.002 0.000 1.127 52 I HN 0.197 nan 8.210 nan 0.000 0.439 53 D N -0.573 119.830 120.400 0.006 0.000 2.323 53 D HA -0.156 4.484 4.640 -0.000 0.000 0.209 53 D C 1.896 178.201 176.300 0.009 0.000 0.973 53 D CA 1.276 55.281 54.000 0.008 0.000 0.874 53 D CB -0.790 40.014 40.800 0.007 0.000 0.930 53 D HN 0.302 nan 8.370 nan 0.000 0.521 54 T N -1.534 113.025 114.554 0.007 0.000 3.007 54 T HA 0.002 4.352 4.350 -0.000 0.000 0.270 54 T C 1.879 176.585 174.700 0.009 0.000 1.107 54 T CA 0.436 62.540 62.100 0.007 0.000 1.118 54 T CB -0.366 68.505 68.868 0.004 0.000 0.889 54 T HN 0.174 nan 8.240 nan 0.000 0.506 55 L N -0.180 121.050 121.223 0.011 0.000 2.168 55 L HA 0.252 4.592 4.340 -0.000 0.000 0.203 55 L C 3.166 180.048 176.870 0.019 0.000 1.078 55 L CA 0.551 55.400 54.840 0.014 0.000 0.780 55 L CB -0.441 41.626 42.059 0.014 0.000 0.939 55 L HN 0.156 nan 8.230 nan 0.000 0.451 56 R N 0.371 120.881 120.500 0.018 0.000 2.117 56 R HA -0.252 4.088 4.340 -0.000 0.000 0.243 56 R C 1.918 178.232 176.300 0.023 0.000 1.143 56 R CA 2.183 58.295 56.100 0.020 0.000 0.968 56 R CB -0.153 30.157 30.300 0.016 0.000 0.863 56 R HN 0.280 nan 8.270 nan 0.000 0.444 57 D N 0.014 120.426 120.400 0.020 0.000 2.162 57 D HA -0.132 4.508 4.640 -0.000 0.000 0.203 57 D C 1.583 177.899 176.300 0.026 0.000 0.967 57 D CA 0.985 54.997 54.000 0.021 0.000 0.840 57 D CB 0.043 40.853 40.800 0.016 0.000 0.972 57 D HN 0.137 nan 8.370 nan 0.000 0.482 58 E N -0.307 119.908 120.200 0.024 0.000 2.160 58 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 58 E C 1.832 178.456 176.600 0.040 0.000 0.991 58 E CA 0.492 56.907 56.400 0.026 0.000 0.810 58 E CB -0.148 29.563 29.700 0.018 0.000 0.742 58 E HN 0.161 nan 8.360 nan 0.000 0.466 59 V N -0.748 119.193 119.914 0.045 0.000 3.608 59 V HA 0.224 4.344 4.120 -0.000 0.000 0.269 59 V C 1.575 177.712 176.094 0.071 0.000 1.245 59 V CA 1.052 63.391 62.300 0.065 0.000 1.138 59 V CB 0.140 31.998 31.823 0.057 0.000 0.841 59 V HN 0.318 nan 8.190 nan 0.000 0.451 60 A N -0.228 122.623 122.820 0.053 0.000 2.168 60 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 60 A C 2.099 179.717 177.584 0.056 0.000 1.152 60 A CA 1.243 53.306 52.037 0.044 0.000 0.716 60 A CB -0.286 18.732 19.000 0.030 0.000 0.794 60 A HN 0.582 nan 8.150 nan 0.000 0.465 61 K N -1.391 119.056 120.400 0.079 0.000 1.984 61 K HA -0.025 4.295 4.320 -0.000 0.000 0.209 61 K C 0.197 176.898 176.600 0.169 0.000 1.046 61 K CA 0.778 57.125 56.287 0.101 0.000 0.934 61 K CB -0.129 32.425 32.500 0.091 0.000 0.717 61 K HN 0.421 nan 8.250 nan 0.000 0.438 62 F N 1.456 121.407 119.950 0.002 0.000 2.384 62 F HA 0.137 4.664 4.527 -0.000 0.000 0.338 62 F C -0.130 175.673 175.800 0.005 0.000 1.103 62 F CA -1.318 56.682 58.000 -0.000 0.000 1.157 62 F CB 0.746 39.742 39.000 -0.007 0.000 1.167 62 F HN -0.319 nan 8.300 nan 0.000 0.529 63 V N 7.115 126.675 119.914 -0.591 0.000 2.450 63 V HA 0.276 4.396 4.120 -0.000 0.000 0.281 63 V C 0.034 175.855 176.094 -0.457 0.000 1.019 63 V CA 0.261 62.290 62.300 -0.452 0.000 1.062 63 V CB -0.019 31.554 31.823 -0.418 0.000 0.979 63 V HN 0.659 nan 8.190 nan 0.000 0.477 64 V N 2.139 121.947 119.914 -0.177 0.000 3.156 64 V HA 0.802 4.922 4.120 -0.000 0.000 0.311 64 V C 0.252 176.377 176.094 0.052 0.000 1.208 64 V CA -0.834 61.431 62.300 -0.059 0.000 1.063 64 V CB 1.618 33.443 31.823 0.005 0.000 1.098 64 V HN 0.685 nan 8.190 nan 0.000 0.452 65 E N 0.493 120.810 120.200 0.194 0.000 3.440 65 E HA -0.326 4.024 4.350 -0.000 0.000 0.328 65 E C 1.377 178.022 176.600 0.074 0.000 1.514 65 E CA 1.824 58.324 56.400 0.167 0.000 1.926 65 E CB -1.526 28.215 29.700 0.070 0.000 1.874 65 E HN 1.455 nan 8.360 nan 0.000 0.471 66 G N 1.210 110.008 108.800 -0.004 0.000 2.505 66 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.220 66 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.220 66 G C 1.035 175.924 174.900 -0.018 0.000 1.145 66 G CA 1.567 46.647 45.100 -0.034 0.000 0.761 66 G HN 0.441 nan 8.290 nan 0.000 0.571 67 D N -0.140 120.253 120.400 -0.012 0.000 2.219 67 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 67 D C 2.315 178.598 176.300 -0.028 0.000 0.970 67 D CA 0.601 54.586 54.000 -0.026 0.000 0.851 67 D CB 0.100 40.877 40.800 -0.038 0.000 0.943 67 D HN 0.329 nan 8.370 nan 0.000 0.488 68 L N 1.248 122.474 121.223 0.005 0.000 2.130 68 L HA 0.011 4.351 4.340 -0.000 0.000 0.200 68 L C 2.223 179.149 176.870 0.094 0.000 1.075 68 L CA 1.248 56.102 54.840 0.023 0.000 0.768 68 L CB -0.251 41.838 42.059 0.049 0.000 0.933 68 L HN -0.238 nan 8.230 nan 0.000 0.451 69 R N -0.422 120.159 120.500 0.135 0.000 2.105 69 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 69 R C 2.290 178.593 176.300 0.005 0.000 1.135 69 R CA 1.641 57.775 56.100 0.056 0.000 0.967 69 R CB -0.697 29.523 30.300 -0.132 0.000 0.861 69 R HN 0.325 nan 8.270 nan 0.000 0.442 70 R N 1.461 121.954 120.500 -0.012 0.000 2.075 70 R HA -0.158 4.182 4.340 -0.000 0.000 0.230 70 R C 2.185 178.474 176.300 -0.017 0.000 1.140 70 R CA 1.674 57.761 56.100 -0.021 0.000 0.928 70 R CB -0.501 29.784 30.300 -0.024 0.000 0.834 70 R HN 0.051 nan 8.270 nan 0.000 0.429 71 E N 0.654 120.843 120.200 -0.017 0.000 2.086 71 E HA -0.238 4.112 4.350 -0.000 0.000 0.205 71 E C 1.966 178.557 176.600 -0.015 0.000 1.027 71 E CA 2.229 58.616 56.400 -0.022 0.000 0.830 71 E CB -0.347 29.331 29.700 -0.037 0.000 0.751 71 E HN 0.522 nan 8.360 nan 0.000 0.456 72 I N 0.290 120.860 120.570 0.001 0.000 2.090 72 I HA -0.278 3.892 4.170 -0.000 0.000 0.236 72 I C 2.454 178.561 176.117 -0.017 0.000 1.064 72 I CA 1.323 62.627 61.300 0.006 0.000 1.324 72 I CB -0.525 37.507 38.000 0.053 0.000 1.044 72 I HN -0.029 nan 8.210 nan 0.000 0.399 73 S N 0.464 116.155 115.700 -0.015 0.000 2.423 73 S HA -0.265 4.205 4.470 -0.000 0.000 0.238 73 S C 1.844 176.414 174.600 -0.051 0.000 1.028 73 S CA 1.743 59.921 58.200 -0.037 0.000 1.000 73 S CB -0.374 62.806 63.200 -0.032 0.000 0.797 73 S HN 0.322 nan 8.310 nan 0.000 0.487 74 M N 2.184 121.760 119.600 -0.039 0.000 2.123 74 M HA -0.077 4.403 4.480 -0.000 0.000 0.263 74 M C 2.300 178.571 176.300 -0.048 0.000 1.069 74 M CA 1.711 56.987 55.300 -0.039 0.000 1.133 74 M CB -0.721 31.862 32.600 -0.028 0.000 1.356 74 M HN 0.353 nan 8.290 nan 0.000 0.415 75 S N 0.255 115.928 115.700 -0.045 0.000 2.380 75 S HA -0.233 4.237 4.470 -0.000 0.000 0.229 75 S C 1.951 176.500 174.600 -0.086 0.000 1.043 75 S CA 1.958 60.129 58.200 -0.048 0.000 1.038 75 S CB -1.436 61.743 63.200 -0.035 0.000 0.872 75 S HN 0.623 nan 8.310 nan 0.000 0.456 76 I N 1.513 122.001 120.570 -0.136 0.000 2.202 76 I HA -0.147 4.022 4.170 -0.000 0.000 0.242 76 I C 2.809 178.817 176.117 -0.181 0.000 1.091 76 I CA 1.240 62.385 61.300 -0.259 0.000 1.368 76 I CB -0.374 37.422 38.000 -0.340 0.000 1.058 76 I HN 0.234 nan 8.210 nan 0.000 0.410 77 K N 0.769 121.103 120.400 -0.111 0.000 2.020 77 K HA -0.255 4.065 4.320 -0.000 0.000 0.212 77 K C 2.151 178.721 176.600 -0.051 0.000 1.050 77 K CA 1.541 57.788 56.287 -0.068 0.000 0.929 77 K CB -0.561 31.911 32.500 -0.047 0.000 0.714 77 K HN 0.264 nan 8.250 nan 0.000 0.443 78 R N 1.071 121.544 120.500 -0.046 0.000 2.112 78 R HA -0.173 4.167 4.340 -0.000 0.000 0.242 78 R C 2.525 178.812 176.300 -0.021 0.000 1.137 78 R CA 1.556 57.640 56.100 -0.028 0.000 0.944 78 R CB -0.465 29.821 30.300 -0.023 0.000 0.857 78 R HN 0.112 nan 8.270 nan 0.000 0.435 79 L N 0.080 121.284 121.223 -0.033 0.000 1.951 79 L HA -0.327 4.013 4.340 -0.000 0.000 0.222 79 L C 2.769 179.641 176.870 0.005 0.000 1.078 79 L CA 2.140 56.976 54.840 -0.007 0.000 0.778 79 L CB -0.404 41.647 42.059 -0.013 0.000 0.893 79 L HN 0.391 nan 8.230 nan 0.000 0.436 80 M N -0.736 118.859 119.600 -0.009 0.000 2.088 80 M HA -0.306 4.174 4.480 -0.000 0.000 0.256 80 M C 1.849 178.152 176.300 0.004 0.000 1.071 80 M CA 1.970 57.272 55.300 0.004 0.000 1.097 80 M CB -0.698 31.900 32.600 -0.004 0.000 1.315 80 M HN 0.253 nan 8.290 nan 0.000 0.406 81 D N 0.326 120.724 120.400 -0.003 0.000 2.228 81 D HA -0.137 4.503 4.640 -0.000 0.000 0.203 81 D C 1.899 178.203 176.300 0.006 0.000 0.988 81 D CA 1.137 55.136 54.000 -0.001 0.000 0.864 81 D CB -0.230 40.567 40.800 -0.005 0.000 0.928 81 D HN 0.387 nan 8.370 nan 0.000 0.469 82 L N -1.251 119.978 121.223 0.010 0.000 2.127 82 L HA 0.166 4.506 4.340 -0.000 0.000 0.203 82 L C 1.351 178.234 176.870 0.022 0.000 1.080 82 L CA 0.583 55.433 54.840 0.016 0.000 0.768 82 L CB -0.691 41.380 42.059 0.020 0.000 0.924 82 L HN 0.108 nan 8.230 nan 0.000 0.444 83 G N 0.586 109.401 108.800 0.025 0.000 2.417 83 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.291 83 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.291 83 G C 0.529 175.457 174.900 0.046 0.000 1.094 83 G CA 0.140 45.258 45.100 0.030 0.000 1.146 83 G HN 0.482 nan 8.290 nan 0.000 0.519 84 C N -1.258 118.077 119.300 0.059 0.000 7.502 84 C HA 0.706 5.166 4.460 -0.000 0.000 0.213 84 C C 1.821 176.900 174.990 0.149 0.000 1.804 84 C CA 1.424 60.497 59.018 0.091 0.000 1.809 84 C CB -0.474 27.321 27.740 0.093 0.000 1.852 84 C HN 1.167 nan 8.230 nan 0.000 0.252 85 Y N 0.897 121.213 120.300 0.026 0.000 2.652 85 Y HA 0.354 4.904 4.550 -0.000 0.000 0.274 85 Y C 2.641 178.555 175.900 0.023 0.000 1.148 85 Y CA 0.155 58.266 58.100 0.018 0.000 1.219 85 Y CB -0.293 38.172 38.460 0.010 0.000 1.337 85 Y HN 0.202 nan 8.280 nan 0.000 0.490 86 R N 0.565 121.059 120.500 -0.010 0.000 2.096 86 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 86 R C 2.284 178.599 176.300 0.025 0.000 1.127 86 R CA 1.282 57.347 56.100 -0.059 0.000 0.968 86 R CB -0.920 29.444 30.300 0.106 0.000 0.861 86 R HN 0.482 nan 8.270 nan 0.000 0.440 87 G N 2.428 111.264 108.800 0.060 0.000 2.552 87 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 87 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 87 G C 1.536 176.445 174.900 0.015 0.000 1.240 87 G CA 0.690 45.837 45.100 0.079 0.000 0.796 87 G HN 0.137 nan 8.290 nan 0.000 0.568 88 L N 0.011 121.207 121.223 -0.045 0.000 2.151 88 L HA -0.199 4.141 4.340 -0.000 0.000 0.215 88 L C 3.122 179.905 176.870 -0.145 0.000 1.084 88 L CA 1.240 56.035 54.840 -0.075 0.000 0.764 88 L CB -0.480 41.541 42.059 -0.063 0.000 0.891 88 L HN 0.099 nan 8.230 nan 0.000 0.435 89 R N -0.768 119.563 120.500 -0.282 0.000 2.090 89 R HA -0.076 4.264 4.340 -0.000 0.000 0.228 89 R C 2.199 178.344 176.300 -0.258 0.000 1.110 89 R CA 1.124 57.011 56.100 -0.355 0.000 0.973 89 R CB -0.672 29.288 30.300 -0.566 0.000 0.869 89 R HN 0.546 nan 8.270 nan 0.000 0.440 90 H N -0.378 118.624 119.070 -0.113 0.000 2.428 90 H HA -0.010 4.546 4.556 -0.000 0.000 0.296 90 H C 1.984 177.280 175.328 -0.053 0.000 1.062 90 H CA 1.001 57.008 56.048 -0.068 0.000 1.350 90 H CB 0.156 29.887 29.762 -0.051 0.000 1.403 90 H HN 0.105 nan 8.280 nan 0.000 0.533 91 R N 0.908 121.440 120.500 0.055 0.000 2.275 91 R HA 0.042 4.382 4.340 -0.000 0.000 0.199 91 R C 1.445 177.740 176.300 -0.007 0.000 0.989 91 R CA 0.289 56.402 56.100 0.021 0.000 1.016 91 R CB 0.351 30.659 30.300 0.014 0.000 0.918 91 R HN 0.107 nan 8.270 nan 0.000 0.473 92 R N -0.586 119.893 120.500 -0.035 0.000 2.432 92 R HA 0.163 4.503 4.340 -0.000 0.000 0.260 92 R C 0.074 176.347 176.300 -0.044 0.000 0.935 92 R CA 0.474 56.549 56.100 -0.042 0.000 1.080 92 R CB 1.207 31.472 30.300 -0.059 0.000 1.155 92 R HN 0.298 nan 8.270 nan 0.000 0.531 93 G N 2.325 111.099 108.800 -0.044 0.000 2.372 93 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.290 93 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.290 93 G C -0.274 174.593 174.900 -0.055 0.000 0.965 93 G CA 0.476 45.552 45.100 -0.040 0.000 1.263 93 G HN 0.184 nan 8.290 nan 0.000 0.498 94 L N 0.052 121.219 121.223 -0.093 0.000 2.479 94 L HA 0.531 4.871 4.340 -0.000 0.000 0.255 94 L C -2.129 174.666 176.870 -0.125 0.000 1.026 94 L CA -2.608 52.180 54.840 -0.088 0.000 0.842 94 L CB 2.788 44.802 42.059 -0.076 0.000 1.444 94 L HN -0.051 nan 8.230 nan 0.000 0.409 95 P HA 0.002 nan 4.420 nan 0.000 0.263 95 P C 0.399 177.637 177.300 -0.104 0.000 1.195 95 P CA 0.049 63.104 63.100 -0.075 0.000 0.762 95 P CB 1.149 32.836 31.700 -0.022 0.000 0.799 96 V N 5.137 124.962 119.914 -0.147 0.000 2.446 96 V HA -0.071 4.049 4.120 -0.000 0.000 0.244 96 V C 2.060 178.167 176.094 0.021 0.000 1.039 96 V CA 1.492 63.690 62.300 -0.169 0.000 1.045 96 V CB -0.764 30.899 31.823 -0.266 0.000 0.681 96 V HN 0.511 nan 8.190 nan 0.000 0.459 97 R N 0.548 121.063 120.500 0.024 0.000 2.404 97 R HA 0.279 4.619 4.340 -0.000 0.000 0.236 97 R C 1.501 177.843 176.300 0.070 0.000 1.044 97 R CA 0.693 56.828 56.100 0.059 0.000 1.133 97 R CB -0.121 30.200 30.300 0.036 0.000 1.142 97 R HN 0.592 nan 8.270 nan 0.000 0.512 98 G N 0.379 109.239 108.800 0.100 0.000 2.254 98 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.225 98 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.225 98 G C 0.082 175.013 174.900 0.052 0.000 1.003 98 G CA -0.483 44.665 45.100 0.081 0.000 0.622 98 G HN 0.353 nan 8.290 nan 0.000 0.507 99 Q N 1.355 121.177 119.800 0.037 0.000 2.394 99 Q HA 0.319 4.659 4.340 -0.000 0.000 0.347 99 Q C 1.149 177.164 176.000 0.024 0.000 1.144 99 Q CA 1.018 56.835 55.803 0.023 0.000 1.050 99 Q CB 0.185 28.931 28.738 0.014 0.000 1.188 99 Q HN 0.846 nan 8.270 nan 0.000 0.406 100 R N 0.212 120.722 120.500 0.017 0.000 2.640 100 R HA 0.093 4.433 4.340 -0.000 0.000 0.270 100 R C 0.406 176.714 176.300 0.014 0.000 1.024 100 R CA 0.689 56.799 56.100 0.015 0.000 1.085 100 R CB 0.021 30.327 30.300 0.010 0.000 0.963 100 R HN 0.785 nan 8.270 nan 0.000 0.426 101 T N -2.167 112.396 114.554 0.015 0.000 2.975 101 T HA 0.065 4.415 4.350 -0.000 0.000 0.257 101 T C 1.422 176.128 174.700 0.009 0.000 1.003 101 T CA -0.363 61.745 62.100 0.012 0.000 0.932 101 T CB 0.113 68.991 68.868 0.016 0.000 1.087 101 T HN 0.664 nan 8.240 nan 0.000 0.512 102 K N 2.277 122.683 120.400 0.009 0.000 2.103 102 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 102 K C 0.572 177.175 176.600 0.005 0.000 1.048 102 K CA 1.701 57.992 56.287 0.007 0.000 0.930 102 K CB -0.156 32.347 32.500 0.006 0.000 0.716 102 K HN 0.659 nan 8.250 nan 0.000 0.444 103 T N -2.471 112.086 114.554 0.005 0.000 2.778 103 T HA 0.215 4.565 4.350 -0.000 0.000 0.293 103 T C -0.812 173.890 174.700 0.004 0.000 1.144 103 T CA -1.009 61.094 62.100 0.004 0.000 1.010 103 T CB 0.785 69.655 68.868 0.004 0.000 1.325 103 T HN 0.146 nan 8.240 nan 0.000 0.515 104 N N 0.548 119.249 118.700 0.003 0.000 2.676 104 N HA -0.143 4.597 4.740 -0.000 0.000 0.290 104 N C 0.118 175.629 175.510 0.002 0.000 1.109 104 N CA 0.861 53.912 53.050 0.003 0.000 0.779 104 N CB -0.935 37.554 38.487 0.003 0.000 0.947 104 N HN 1.062 nan 8.380 nan 0.000 0.566 105 A N 1.067 123.888 122.820 0.001 0.000 2.569 105 A HA 0.195 4.515 4.320 -0.000 0.000 0.284 105 A C 1.648 179.230 177.584 -0.003 0.000 0.948 105 A CA -0.372 51.664 52.037 -0.002 0.000 1.007 105 A CB 0.500 19.498 19.000 -0.003 0.000 1.232 105 A HN 0.220 nan 8.150 nan 0.000 0.530 106 R N 0.314 120.813 120.500 -0.001 0.000 2.133 106 R HA -0.129 4.211 4.340 -0.000 0.000 0.247 106 R C 1.738 178.037 176.300 -0.001 0.000 1.151 106 R CA 2.224 58.324 56.100 -0.001 0.000 0.971 106 R CB -1.069 29.231 30.300 0.001 0.000 0.866 106 R HN 0.545 nan 8.270 nan 0.000 0.447 107 T N 0.075 114.629 114.554 -0.000 0.000 2.708 107 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 107 T C 1.807 176.506 174.700 -0.001 0.000 1.037 107 T CA 1.591 63.692 62.100 0.002 0.000 1.146 107 T CB -0.142 68.729 68.868 0.004 0.000 0.865 107 T HN 0.089 nan 8.240 nan 0.000 0.435 108 R N 0.665 121.160 120.500 -0.008 0.000 2.310 108 R HA 0.265 4.605 4.340 -0.000 0.000 0.202 108 R C 1.900 178.189 176.300 -0.019 0.000 0.933 108 R CA 0.741 56.831 56.100 -0.018 0.000 1.054 108 R CB 0.011 30.290 30.300 -0.036 0.000 0.985 108 R HN 0.252 nan 8.270 nan 0.000 0.489 109 K N -1.470 118.923 120.400 -0.012 0.000 2.306 109 K HA 0.260 4.580 4.320 -0.000 0.000 0.200 109 K C -0.321 176.276 176.600 -0.006 0.000 1.083 109 K CA 0.698 56.978 56.287 -0.011 0.000 0.959 109 K CB 0.644 33.139 32.500 -0.009 0.000 0.994 109 K HN 0.206 nan 8.250 nan 0.000 0.492 110 G N 1.865 110.663 108.800 -0.004 0.000 2.712 110 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 110 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 110 G C -2.802 172.097 174.900 -0.001 0.000 1.181 110 G CA -1.053 44.046 45.100 -0.002 0.000 0.762 110 G HN -0.020 nan 8.290 nan 0.000 0.641 111 P HA 0.127 nan 4.420 nan 0.000 0.264 111 P C 0.515 177.815 177.300 -0.000 0.000 1.173 111 P CA 0.289 63.389 63.100 0.000 0.000 0.761 111 P CB 0.318 32.018 31.700 0.000 0.000 0.794 112 R N 2.571 123.071 120.500 -0.000 0.000 2.532 112 R HA 0.471 4.811 4.340 -0.000 0.000 0.272 112 R C 0.003 176.303 176.300 -0.000 0.000 1.032 112 R CA -0.440 55.660 56.100 -0.000 0.000 1.089 112 R CB 1.227 31.527 30.300 0.000 0.000 1.098 112 R HN 0.386 nan 8.270 nan 0.000 0.526 113 K N 0.192 120.592 120.400 -0.000 0.000 2.937 113 K HA 0.219 4.539 4.320 -0.000 0.000 0.194 113 K C -1.488 175.112 176.600 -0.000 0.000 1.589 113 K CA -0.404 55.883 56.287 -0.000 0.000 1.303 113 K CB -1.017 31.483 32.500 -0.000 0.000 1.864 113 K HN 0.529 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