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 2qoy_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 0.000 177.575 177.584 -0.015 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 2 R N 0.747 121.238 120.500 -0.014 0.000 2.073 2 R HA 0.042 4.382 4.340 -0.000 0.000 0.234 2 R C 1.571 177.860 176.300 -0.019 0.000 1.134 2 R CA 2.399 58.488 56.100 -0.018 0.000 0.952 2 R CB -0.736 29.556 30.300 -0.014 0.000 0.850 2 R HN 1.025 nan 8.270 nan 0.000 0.433 3 I N -3.198 117.364 120.570 -0.013 0.000 4.872 3 I HA -0.503 3.667 4.170 -0.000 0.000 0.039 3 I C 1.150 177.262 176.117 -0.007 0.000 0.634 3 I CA 1.970 63.264 61.300 -0.009 0.000 0.359 3 I CB -1.408 36.586 38.000 -0.011 0.000 0.407 3 I HN 0.286 nan 8.210 nan 0.000 0.151 4 A N 0.885 123.697 122.820 -0.014 0.000 2.469 4 A HA 0.662 4.982 4.320 -0.000 0.000 0.245 4 A C 0.721 178.290 177.584 -0.026 0.000 1.221 4 A CA 0.915 52.944 52.037 -0.012 0.000 0.946 4 A CB 0.913 19.910 19.000 -0.005 0.000 1.049 4 A HN 1.765 nan 8.150 nan 0.000 0.529 5 G N -0.258 108.520 108.800 -0.037 0.000 1.968 5 G HA2 0.391 4.351 3.960 -0.000 0.000 0.183 5 G HA3 0.391 4.351 3.960 -0.000 0.000 0.183 5 G C 0.192 175.056 174.900 -0.059 0.000 1.665 5 G CA -0.233 44.840 45.100 -0.046 0.000 1.015 5 G HN 0.562 nan 8.290 nan 0.000 0.624 6 I N -0.067 120.478 120.570 -0.042 0.000 4.872 6 I HA -0.433 3.737 4.170 -0.000 0.000 0.039 6 I C 1.323 177.414 176.117 -0.043 0.000 0.634 6 I CA 2.309 63.584 61.300 -0.040 0.000 0.359 6 I CB -1.237 36.734 38.000 -0.048 0.000 0.407 6 I HN 1.307 nan 8.210 nan 0.000 0.151 7 N N 3.872 122.534 118.700 -0.063 0.000 2.524 7 N HA -0.097 4.643 4.740 -0.000 0.000 0.329 7 N C -0.299 175.192 175.510 -0.031 0.000 1.153 7 N CA 1.394 54.409 53.050 -0.058 0.000 0.804 7 N CB -1.085 37.352 38.487 -0.083 0.000 1.031 7 N HN 0.681 nan 8.380 nan 0.000 0.574 8 I N -2.024 118.536 120.570 -0.017 0.000 2.802 8 I HA 0.383 4.553 4.170 -0.000 0.000 0.307 8 I C -2.248 173.874 176.117 0.007 0.000 1.232 8 I CA -2.309 58.987 61.300 -0.006 0.000 1.060 8 I CB 0.464 38.463 38.000 -0.001 0.000 1.866 8 I HN 0.188 nan 8.210 nan 0.000 0.568 9 P HA 0.204 nan 4.420 nan 0.000 0.267 9 P C -0.888 176.424 177.300 0.020 0.000 1.205 9 P CA 0.557 63.671 63.100 0.023 0.000 0.765 9 P CB 1.333 33.042 31.700 0.015 0.000 0.828 10 D N 1.268 121.706 120.400 0.063 0.000 2.610 10 D HA 0.195 4.835 4.640 -0.000 0.000 0.271 10 D C 0.038 176.393 176.300 0.093 0.000 1.174 10 D CA -0.327 53.656 54.000 -0.029 0.000 0.949 10 D CB 0.557 41.244 40.800 -0.188 0.000 1.430 10 D HN 0.482 nan 8.370 nan 0.000 0.467 11 H N -1.151 117.927 119.070 0.013 0.000 2.921 11 H HA -0.167 4.389 4.556 0.000 0.000 0.281 11 H C -0.662 174.671 175.328 0.008 0.000 1.165 11 H CA 1.252 57.309 56.048 0.014 0.000 1.151 11 H CB -1.426 28.338 29.762 0.003 0.000 1.311 11 H HN 0.119 nan 8.280 nan 0.000 0.361 12 K N -0.248 120.201 120.400 0.082 0.000 2.532 12 K HA 0.343 4.663 4.320 -0.000 0.000 0.265 12 K C -0.691 175.978 176.600 0.114 0.000 0.948 12 K CA -0.957 55.352 56.287 0.036 0.000 0.842 12 K CB 1.892 34.390 32.500 -0.003 0.000 1.392 12 K HN 0.297 nan 8.250 nan 0.000 0.436 13 H N 0.813 119.891 119.070 0.014 0.000 3.034 13 H HA -0.057 4.499 4.556 0.000 0.000 0.324 13 H C 1.261 176.591 175.328 0.002 0.000 1.015 13 H CA -0.018 56.033 56.048 0.005 0.000 1.429 13 H CB 0.945 30.711 29.762 0.006 0.000 1.429 13 H HN 0.844 nan 8.280 nan 0.000 0.585 14 A N 4.331 127.219 122.820 0.114 0.000 1.882 14 A HA -0.300 4.020 4.320 -0.000 0.000 0.220 14 A C 2.571 180.189 177.584 0.057 0.000 1.253 14 A CA 2.909 54.980 52.037 0.057 0.000 0.664 14 A CB -1.249 17.768 19.000 0.028 0.000 0.838 14 A HN 0.673 nan 8.150 nan 0.000 0.460 15 V N 0.129 120.080 119.914 0.061 0.000 2.278 15 V HA -0.319 3.801 4.120 -0.000 0.000 0.251 15 V C 2.425 178.550 176.094 0.052 0.000 1.062 15 V CA 2.154 64.484 62.300 0.049 0.000 1.038 15 V CB -1.591 30.261 31.823 0.049 0.000 0.646 15 V HN 0.807 nan 8.190 nan 0.000 0.447 16 I N -1.247 119.366 120.570 0.072 0.000 3.456 16 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 16 I C 1.770 177.900 176.117 0.022 0.000 1.307 16 I CA 1.164 62.485 61.300 0.036 0.000 1.333 16 I CB -0.348 37.650 38.000 -0.003 0.000 1.032 16 I HN 0.248 nan 8.210 nan 0.000 0.506 17 A N 1.011 123.851 122.820 0.033 0.000 1.964 17 A HA 0.323 4.643 4.320 -0.000 0.000 0.198 17 A C 1.840 179.438 177.584 0.023 0.000 1.599 17 A CA -0.080 51.972 52.037 0.025 0.000 0.968 17 A CB -0.547 18.470 19.000 0.028 0.000 1.029 17 A HN 0.352 nan 8.150 nan 0.000 0.508 18 L N 1.434 122.672 121.223 0.024 0.000 2.197 18 L HA -0.213 4.127 4.340 -0.000 0.000 0.215 18 L C 2.678 179.564 176.870 0.026 0.000 1.095 18 L CA 1.912 56.764 54.840 0.020 0.000 0.764 18 L CB -0.744 41.327 42.059 0.019 0.000 0.897 18 L HN 0.647 nan 8.230 nan 0.000 0.436 19 T N -4.875 109.698 114.554 0.031 0.000 3.077 19 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 19 T C 1.852 176.582 174.700 0.050 0.000 1.146 19 T CA 1.106 63.231 62.100 0.041 0.000 1.091 19 T CB -0.358 68.533 68.868 0.038 0.000 0.892 19 T HN 0.256 nan 8.240 nan 0.000 0.533 20 S N 0.977 116.698 115.700 0.034 0.000 2.419 20 S HA 0.101 4.571 4.470 -0.000 0.000 0.235 20 S C 0.943 175.558 174.600 0.024 0.000 1.019 20 S CA 0.294 58.510 58.200 0.027 0.000 0.982 20 S CB -0.608 62.591 63.200 -0.002 0.000 0.789 20 S HN 0.610 nan 8.310 nan 0.000 0.490 21 I N 2.003 122.588 120.570 0.025 0.000 2.821 21 I HA -0.131 4.039 4.170 -0.000 0.000 0.294 21 I C 1.014 177.217 176.117 0.143 0.000 1.210 21 I CA 0.367 61.686 61.300 0.032 0.000 1.430 21 I CB 0.232 38.261 38.000 0.050 0.000 1.356 21 I HN 0.321 nan 8.210 nan 0.000 0.563 22 Y N 4.567 124.881 120.300 0.024 0.000 2.738 22 Y HA -0.154 4.396 4.550 0.000 0.000 0.293 22 Y C 1.812 177.729 175.900 0.028 0.000 1.156 22 Y CA -0.019 58.094 58.100 0.021 0.000 1.410 22 Y CB 0.063 38.532 38.460 0.014 0.000 0.966 22 Y HN 0.790 nan 8.280 nan 0.000 0.568 23 G N -0.213 108.701 108.800 0.190 0.000 4.658 23 G HA2 0.350 4.310 3.960 -0.000 0.000 0.279 23 G HA3 0.350 4.310 3.960 -0.000 0.000 0.279 23 G C -0.909 174.072 174.900 0.136 0.000 0.997 23 G CA 0.164 45.347 45.100 0.139 0.000 0.765 23 G HN 0.058 nan 8.290 nan 0.000 0.442 24 V N -2.487 117.497 119.914 0.116 0.000 2.888 24 V HA 1.011 5.131 4.120 -0.000 0.000 0.309 24 V C 0.175 176.311 176.094 0.069 0.000 1.114 24 V CA -0.055 62.301 62.300 0.092 0.000 0.940 24 V CB 1.517 33.387 31.823 0.079 0.000 1.021 24 V HN 0.361 nan 8.190 nan 0.000 0.426 25 G N 2.033 110.864 108.800 0.051 0.000 3.252 25 G HA2 0.438 4.397 3.960 -0.000 0.000 0.181 25 G HA3 0.438 4.397 3.960 -0.000 0.000 0.181 25 G C 0.079 174.995 174.900 0.026 0.000 1.187 25 G CA -0.407 44.717 45.100 0.040 0.000 0.886 25 G HN 0.702 nan 8.290 nan 0.000 0.615 26 K N -0.338 120.075 120.400 0.021 0.000 1.970 26 K HA -0.107 4.213 4.320 -0.000 0.000 0.225 26 K C 2.684 179.288 176.600 0.006 0.000 1.045 26 K CA 2.127 58.423 56.287 0.015 0.000 1.002 26 K CB -1.183 31.326 32.500 0.014 0.000 0.743 26 K HN 0.436 nan 8.250 nan 0.000 0.445 27 T N 2.093 116.647 114.554 -0.001 0.000 2.536 27 T HA -0.225 4.125 4.350 -0.000 0.000 0.263 27 T C 1.952 176.632 174.700 -0.032 0.000 1.115 27 T CA 1.539 63.630 62.100 -0.016 0.000 1.180 27 T CB -0.289 68.568 68.868 -0.018 0.000 0.864 27 T HN 0.234 nan 8.240 nan 0.000 0.419 28 R N 1.027 121.503 120.500 -0.039 0.000 2.196 28 R HA -0.195 4.145 4.340 -0.000 0.000 0.244 28 R C 2.853 179.119 176.300 -0.057 0.000 1.121 28 R CA 2.493 58.550 56.100 -0.072 0.000 0.930 28 R CB -1.236 29.044 30.300 -0.033 0.000 0.890 28 R HN 0.646 nan 8.270 nan 0.000 0.435 29 S N -0.207 115.481 115.700 -0.019 0.000 2.461 29 S HA -0.032 4.438 4.470 -0.000 0.000 0.228 29 S C 1.828 176.422 174.600 -0.010 0.000 1.005 29 S CA 0.851 59.046 58.200 -0.008 0.000 0.942 29 S CB -0.016 63.191 63.200 0.012 0.000 0.776 29 S HN 0.309 nan 8.310 nan 0.000 0.514 30 K N 1.222 121.616 120.400 -0.010 0.000 2.442 30 K HA 0.078 4.398 4.320 -0.000 0.000 0.198 30 K C 1.715 178.305 176.600 -0.017 0.000 1.044 30 K CA 0.934 57.217 56.287 -0.007 0.000 0.948 30 K CB -0.299 32.198 32.500 -0.005 0.000 0.762 30 K HN 0.533 nan 8.250 nan 0.000 0.472 31 A N 0.500 123.301 122.820 -0.031 0.000 2.108 31 A HA 0.106 4.426 4.320 -0.000 0.000 0.206 31 A C 1.755 179.318 177.584 -0.035 0.000 1.212 31 A CA -0.190 51.824 52.037 -0.038 0.000 0.843 31 A CB -0.162 18.803 19.000 -0.058 0.000 0.902 31 A HN 0.350 nan 8.150 nan 0.000 0.477 32 I N 0.179 120.729 120.570 -0.034 0.000 2.315 32 I HA -0.242 3.928 4.170 -0.000 0.000 0.251 32 I C 1.706 177.814 176.117 -0.016 0.000 1.125 32 I CA 1.309 62.594 61.300 -0.025 0.000 1.392 32 I CB 0.045 38.035 38.000 -0.015 0.000 1.065 32 I HN 0.313 nan 8.210 nan 0.000 0.424 33 L N 0.085 121.300 121.223 -0.013 0.000 2.465 33 L HA -0.049 4.291 4.340 -0.000 0.000 0.224 33 L C 2.388 179.250 176.870 -0.014 0.000 1.145 33 L CA 0.726 55.559 54.840 -0.011 0.000 0.834 33 L CB -0.605 41.449 42.059 -0.008 0.000 0.944 33 L HN 0.300 nan 8.230 nan 0.000 0.451 34 A N -0.146 122.664 122.820 -0.017 0.000 1.938 34 A HA 0.248 4.568 4.320 -0.000 0.000 0.207 34 A C 2.354 179.928 177.584 -0.018 0.000 1.292 34 A CA 0.697 52.724 52.037 -0.018 0.000 0.700 34 A CB -0.481 18.507 19.000 -0.020 0.000 0.947 34 A HN 0.219 nan 8.150 nan 0.000 0.476 35 A N -0.496 122.311 122.820 -0.022 0.000 2.225 35 A HA 0.340 4.660 4.320 -0.000 0.000 0.215 35 A C 1.878 179.453 177.584 -0.015 0.000 1.164 35 A CA 1.954 53.978 52.037 -0.021 0.000 0.710 35 A CB -0.507 18.475 19.000 -0.030 0.000 0.780 35 A HN 0.930 nan 8.150 nan 0.000 0.473 36 A N -1.947 120.865 122.820 -0.013 0.000 2.068 36 A HA 0.552 4.872 4.320 -0.000 0.000 0.206 36 A C 1.267 178.845 177.584 -0.009 0.000 1.822 36 A CA 0.921 52.953 52.037 -0.009 0.000 0.899 36 A CB -0.055 18.940 19.000 -0.007 0.000 1.251 36 A HN 1.757 nan 8.150 nan 0.000 0.599 37 G N -0.211 108.583 108.800 -0.010 0.000 2.423 37 G HA2 0.347 4.307 3.960 -0.000 0.000 0.234 37 G HA3 0.347 4.307 3.960 -0.000 0.000 0.234 37 G C -1.072 173.821 174.900 -0.011 0.000 2.480 37 G CA -0.241 44.852 45.100 -0.011 0.000 0.953 37 G HN 0.427 nan 8.290 nan 0.000 0.575 38 I N 0.412 120.974 120.570 -0.013 0.000 2.722 38 I HA 0.660 4.830 4.170 -0.000 0.000 0.292 38 I C 0.764 176.871 176.117 -0.017 0.000 1.267 38 I CA -0.834 60.458 61.300 -0.014 0.000 1.036 38 I CB 1.675 39.669 38.000 -0.010 0.000 1.281 38 I HN 0.587 nan 8.210 nan 0.000 0.423 39 A N 4.812 127.618 122.820 -0.023 0.000 2.387 39 A HA 0.210 4.530 4.320 -0.000 0.000 0.251 39 A C 1.032 178.596 177.584 -0.032 0.000 1.113 39 A CA 0.396 52.413 52.037 -0.033 0.000 0.794 39 A CB 0.334 19.307 19.000 -0.045 0.000 1.069 39 A HN 0.842 nan 8.150 nan 0.000 0.506 40 E N -0.713 119.457 120.200 -0.049 0.000 2.166 40 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 40 E C 1.070 177.631 176.600 -0.066 0.000 0.967 40 E CA 0.739 57.118 56.400 -0.035 0.000 0.840 40 E CB 0.019 29.700 29.700 -0.032 0.000 0.795 40 E HN 0.861 nan 8.360 nan 0.000 0.470 41 D N 1.317 121.591 120.400 -0.211 0.000 2.183 41 D HA -0.090 4.550 4.640 -0.000 0.000 0.203 41 D C 1.053 177.275 176.300 -0.129 0.000 0.969 41 D CA 0.390 54.107 54.000 -0.473 0.000 0.842 41 D CB -0.678 39.800 40.800 -0.537 0.000 0.957 41 D HN 0.047 nan 8.370 nan 0.000 0.484 42 V N 0.056 119.931 119.914 -0.066 0.000 2.678 42 V HA -0.053 4.067 4.120 -0.000 0.000 0.304 42 V C 0.139 176.247 176.094 0.024 0.000 1.086 42 V CA -0.438 61.852 62.300 -0.016 0.000 1.246 42 V CB -0.612 31.199 31.823 -0.021 0.000 0.861 42 V HN -0.018 nan 8.190 nan 0.000 0.491 43 K N 4.071 124.483 120.400 0.021 0.000 2.183 43 K HA 0.493 4.813 4.320 -0.000 0.000 0.274 43 K C 0.564 177.143 176.600 -0.035 0.000 1.009 43 K CA -0.790 55.502 56.287 0.009 0.000 0.888 43 K CB 1.710 34.204 32.500 -0.010 0.000 1.078 43 K HN 0.460 nan 8.250 nan 0.000 0.459 44 I N 1.903 122.452 120.570 -0.034 0.000 2.300 44 I HA -0.373 3.797 4.170 -0.000 0.000 0.252 44 I C 2.156 178.227 176.117 -0.077 0.000 1.119 44 I CA 1.692 62.966 61.300 -0.043 0.000 1.384 44 I CB -0.610 37.371 38.000 -0.032 0.000 1.062 44 I HN 0.720 nan 8.210 nan 0.000 0.426 45 S N 0.438 116.052 115.700 -0.143 0.000 2.419 45 S HA -0.247 4.223 4.470 -0.000 0.000 0.235 45 S C 1.728 176.253 174.600 -0.126 0.000 1.019 45 S CA 1.504 59.581 58.200 -0.205 0.000 0.982 45 S CB -0.539 62.373 63.200 -0.478 0.000 0.789 45 S HN 0.752 nan 8.310 nan 0.000 0.490 46 E N 0.105 120.252 120.200 -0.089 0.000 2.465 46 E HA 0.267 4.617 4.350 -0.000 0.000 0.209 46 E C 0.417 176.994 176.600 -0.038 0.000 0.951 46 E CA -0.470 55.897 56.400 -0.054 0.000 0.997 46 E CB -0.333 29.342 29.700 -0.041 0.000 1.025 46 E HN 0.202 nan 8.360 nan 0.000 0.500 47 L N 2.868 124.069 121.223 -0.037 0.000 2.653 47 L HA -0.005 4.335 4.340 -0.000 0.000 0.288 47 L C -0.019 176.837 176.870 -0.023 0.000 1.243 47 L CA 0.792 55.616 54.840 -0.026 0.000 0.906 47 L CB -0.041 42.004 42.059 -0.024 0.000 1.154 47 L HN 0.272 nan 8.230 nan 0.000 0.498 48 S N 3.195 118.884 115.700 -0.018 0.000 2.603 48 S HA 0.096 4.566 4.470 -0.000 0.000 0.268 48 S C 0.883 175.475 174.600 -0.013 0.000 1.317 48 S CA -0.595 57.596 58.200 -0.015 0.000 1.012 48 S CB 1.617 64.809 63.200 -0.013 0.000 0.926 48 S HN 0.643 nan 8.310 nan 0.000 0.539 49 E N 2.503 122.696 120.200 -0.011 0.000 1.969 49 E HA -0.209 4.141 4.350 -0.000 0.000 0.222 49 E C 2.171 178.766 176.600 -0.008 0.000 0.996 49 E CA 2.049 58.443 56.400 -0.009 0.000 0.886 49 E CB -1.179 28.516 29.700 -0.008 0.000 0.810 49 E HN 0.759 nan 8.360 nan 0.000 0.545 50 G N -0.151 108.645 108.800 -0.007 0.000 2.545 50 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.222 50 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.222 50 G C 1.513 176.409 174.900 -0.006 0.000 1.126 50 G CA 1.256 46.352 45.100 -0.006 0.000 0.754 50 G HN 0.311 nan 8.290 nan 0.000 0.583 51 Q N -0.272 119.524 119.800 -0.008 0.000 1.948 51 Q HA -0.140 4.200 4.340 -0.000 0.000 0.205 51 Q C 2.615 178.610 176.000 -0.008 0.000 0.992 51 Q CA 1.450 57.247 55.803 -0.009 0.000 0.849 51 Q CB -0.513 28.218 28.738 -0.011 0.000 0.918 51 Q HN 0.532 nan 8.270 nan 0.000 0.421 52 I N 1.622 122.186 120.570 -0.009 0.000 2.493 52 I HA -0.214 3.956 4.170 -0.000 0.000 0.254 52 I C 1.093 177.206 176.117 -0.006 0.000 1.160 52 I CA 1.364 62.659 61.300 -0.008 0.000 1.445 52 I CB -0.232 37.761 38.000 -0.012 0.000 1.086 52 I HN 0.069 nan 8.210 nan 0.000 0.433 53 D N -0.060 120.336 120.400 -0.006 0.000 2.097 53 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 53 D C 2.344 178.643 176.300 -0.001 0.000 0.984 53 D CA 2.085 56.083 54.000 -0.004 0.000 0.826 53 D CB -0.742 40.056 40.800 -0.004 0.000 0.973 53 D HN 0.472 nan 8.370 nan 0.000 0.460 54 T N -0.825 113.728 114.554 -0.002 0.000 2.849 54 T HA -0.114 4.236 4.350 -0.000 0.000 0.270 54 T C 2.193 176.894 174.700 0.001 0.000 1.066 54 T CA 0.709 62.808 62.100 -0.001 0.000 1.130 54 T CB -0.529 68.337 68.868 -0.002 0.000 0.864 54 T HN 0.108 nan 8.240 nan 0.000 0.481 55 L N 0.684 121.906 121.223 -0.000 0.000 1.961 55 L HA -0.005 4.335 4.340 -0.000 0.000 0.209 55 L C 3.149 180.022 176.870 0.006 0.000 1.075 55 L CA 1.605 56.445 54.840 0.001 0.000 0.749 55 L CB -0.464 41.595 42.059 -0.000 0.000 0.890 55 L HN 0.152 nan 8.230 nan 0.000 0.433 56 R N -0.074 120.429 120.500 0.005 0.000 2.211 56 R HA -0.214 4.126 4.340 -0.000 0.000 0.240 56 R C 1.730 178.037 176.300 0.012 0.000 1.144 56 R CA 1.500 57.604 56.100 0.008 0.000 0.992 56 R CB -0.606 29.696 30.300 0.002 0.000 0.869 56 R HN 0.355 nan 8.270 nan 0.000 0.462 57 D N 0.786 121.192 120.400 0.010 0.000 2.103 57 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 57 D C 1.457 177.768 176.300 0.019 0.000 0.978 57 D CA 1.000 55.007 54.000 0.012 0.000 0.829 57 D CB 0.081 40.886 40.800 0.008 0.000 0.981 57 D HN 0.236 nan 8.370 nan 0.000 0.464 58 E N -0.517 119.694 120.200 0.018 0.000 2.511 58 E HA -0.038 4.312 4.350 -0.000 0.000 0.196 58 E C 1.705 178.330 176.600 0.041 0.000 1.066 58 E CA -0.169 56.245 56.400 0.024 0.000 0.871 58 E CB 0.335 30.042 29.700 0.012 0.000 0.863 58 E HN 0.075 nan 8.360 nan 0.000 0.520 59 V N 0.200 120.140 119.914 0.043 0.000 2.548 59 V HA -0.134 3.986 4.120 -0.000 0.000 0.249 59 V C 2.018 178.166 176.094 0.090 0.000 1.055 59 V CA 1.680 64.020 62.300 0.067 0.000 1.065 59 V CB -0.042 31.812 31.823 0.051 0.000 0.681 59 V HN 0.364 nan 8.190 nan 0.000 0.462 60 A N -0.449 122.408 122.820 0.062 0.000 2.121 60 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 60 A C 1.665 179.295 177.584 0.075 0.000 1.154 60 A CA 0.974 53.045 52.037 0.055 0.000 0.679 60 A CB -0.295 18.725 19.000 0.034 0.000 0.795 60 A HN 0.471 nan 8.150 nan 0.000 0.458 61 K N -0.875 119.585 120.400 0.100 0.000 2.665 61 K HA 0.331 4.651 4.320 -0.000 0.000 0.214 61 K C -0.988 175.768 176.600 0.261 0.000 1.032 61 K CA 0.131 56.494 56.287 0.126 0.000 1.198 61 K CB -1.012 31.544 32.500 0.093 0.000 0.941 61 K HN 0.409 nan 8.250 nan 0.000 0.491 62 F N -0.934 119.021 119.950 0.007 0.000 2.689 62 F HA 0.027 4.554 4.527 -0.000 0.000 0.314 62 F C -0.868 174.939 175.800 0.012 0.000 1.068 62 F CA -1.266 56.740 58.000 0.009 0.000 1.023 62 F CB 0.867 39.873 39.000 0.010 0.000 1.264 62 F HN -0.251 nan 8.300 nan 0.000 0.474 63 V N 5.407 125.076 119.914 -0.409 0.000 2.599 63 V HA 0.466 4.586 4.120 -0.000 0.000 0.300 63 V C 0.145 176.206 176.094 -0.056 0.000 1.034 63 V CA 0.442 62.605 62.300 -0.227 0.000 1.115 63 V CB 0.153 31.793 31.823 -0.305 0.000 0.934 63 V HN 0.816 nan 8.190 nan 0.000 0.485 64 V N 0.384 120.313 119.914 0.025 0.000 3.149 64 V HA 0.718 4.838 4.120 -0.000 0.000 0.310 64 V C 0.637 176.779 176.094 0.080 0.000 1.353 64 V CA -0.731 61.621 62.300 0.086 0.000 1.040 64 V CB 0.951 32.837 31.823 0.105 0.000 1.136 64 V HN 0.721 nan 8.190 nan 0.000 0.477 65 E N 0.336 120.601 120.200 0.107 0.000 3.651 65 E HA -0.339 4.011 4.350 -0.000 0.000 0.361 65 E C 1.287 178.010 176.600 0.204 0.000 1.585 65 E CA 2.241 58.733 56.400 0.154 0.000 1.999 65 E CB -1.329 28.403 29.700 0.052 0.000 1.793 65 E HN 1.291 nan 8.360 nan 0.000 0.424 66 G N 0.939 109.871 108.800 0.219 0.000 2.712 66 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.212 66 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.212 66 G C 0.970 175.917 174.900 0.078 0.000 1.142 66 G CA 0.942 46.152 45.100 0.183 0.000 0.789 66 G HN 0.552 nan 8.290 nan 0.000 0.535 67 D N 1.745 122.177 120.400 0.054 0.000 2.218 67 D HA -0.163 4.477 4.640 -0.000 0.000 0.204 67 D C 2.323 178.621 176.300 -0.003 0.000 0.976 67 D CA 1.206 55.217 54.000 0.018 0.000 0.853 67 D CB -0.327 40.478 40.800 0.008 0.000 0.939 67 D HN 0.472 nan 8.370 nan 0.000 0.481 68 L N -0.663 120.560 121.223 -0.001 0.000 2.179 68 L HA 0.125 4.465 4.340 -0.000 0.000 0.208 68 L C 2.444 179.299 176.870 -0.025 0.000 1.096 68 L CA 0.656 55.477 54.840 -0.030 0.000 0.779 68 L CB -0.835 41.206 42.059 -0.031 0.000 0.922 68 L HN -0.273 nan 8.230 nan 0.000 0.443 69 R N 0.236 120.731 120.500 -0.008 0.000 2.154 69 R HA -0.243 4.097 4.340 -0.000 0.000 0.248 69 R C 2.311 178.594 176.300 -0.029 0.000 1.155 69 R CA 1.599 57.687 56.100 -0.020 0.000 0.979 69 R CB -0.617 29.675 30.300 -0.014 0.000 0.869 69 R HN 0.350 nan 8.270 nan 0.000 0.452 70 R N 1.777 122.263 120.500 -0.025 0.000 2.171 70 R HA -0.207 4.133 4.340 -0.000 0.000 0.226 70 R C 1.808 178.084 176.300 -0.038 0.000 1.113 70 R CA 2.363 58.446 56.100 -0.029 0.000 0.887 70 R CB -0.541 29.743 30.300 -0.026 0.000 0.830 70 R HN 0.190 nan 8.270 nan 0.000 0.432 71 E N 0.043 120.217 120.200 -0.043 0.000 2.219 71 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 71 E C 1.943 178.515 176.600 -0.047 0.000 0.998 71 E CA 1.409 57.781 56.400 -0.047 0.000 0.818 71 E CB -0.449 29.217 29.700 -0.056 0.000 0.741 71 E HN 0.333 nan 8.360 nan 0.000 0.477 72 I N 1.110 121.651 120.570 -0.047 0.000 2.099 72 I HA -0.323 3.847 4.170 -0.000 0.000 0.239 72 I C 2.274 178.349 176.117 -0.071 0.000 1.066 72 I CA 2.013 63.283 61.300 -0.050 0.000 1.324 72 I CB -0.766 37.208 38.000 -0.043 0.000 1.037 72 I HN 0.153 nan 8.210 nan 0.000 0.401 73 S N -0.327 115.330 115.700 -0.072 0.000 2.423 73 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 73 S C 1.930 176.479 174.600 -0.085 0.000 1.014 73 S CA 0.787 58.932 58.200 -0.091 0.000 0.965 73 S CB -0.422 62.735 63.200 -0.071 0.000 0.785 73 S HN 0.226 nan 8.310 nan 0.000 0.495 74 M N 3.328 122.891 119.600 -0.062 0.000 2.286 74 M HA -0.108 4.372 4.480 -0.000 0.000 0.262 74 M C 2.739 179.007 176.300 -0.054 0.000 1.071 74 M CA 2.277 57.546 55.300 -0.051 0.000 1.091 74 M CB -2.349 30.226 32.600 -0.040 0.000 1.260 74 M HN 0.611 nan 8.290 nan 0.000 0.442 75 S N 0.864 116.535 115.700 -0.049 0.000 2.400 75 S HA -0.198 4.272 4.470 -0.000 0.000 0.234 75 S C 1.971 176.539 174.600 -0.054 0.000 1.049 75 S CA 1.763 59.940 58.200 -0.039 0.000 1.039 75 S CB -1.392 61.792 63.200 -0.027 0.000 0.856 75 S HN 0.473 nan 8.310 nan 0.000 0.465 76 I N 1.750 122.254 120.570 -0.109 0.000 2.043 76 I HA -0.255 3.915 4.170 -0.000 0.000 0.231 76 I C 2.921 178.973 176.117 -0.107 0.000 1.024 76 I CA 1.843 63.028 61.300 -0.192 0.000 1.309 76 I CB -0.583 37.207 38.000 -0.350 0.000 1.030 76 I HN 0.232 nan 8.210 nan 0.000 0.389 77 K N 1.160 121.502 120.400 -0.097 0.000 2.127 77 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 77 K C 2.165 178.748 176.600 -0.028 0.000 1.047 77 K CA 1.534 57.789 56.287 -0.054 0.000 0.927 77 K CB -0.520 31.951 32.500 -0.049 0.000 0.716 77 K HN 0.246 nan 8.250 nan 0.000 0.450 78 R N 0.824 121.307 120.500 -0.028 0.000 2.153 78 R HA -0.212 4.128 4.340 -0.000 0.000 0.252 78 R C 2.035 178.335 176.300 -0.001 0.000 1.158 78 R CA 2.179 58.271 56.100 -0.013 0.000 0.975 78 R CB -0.148 30.145 30.300 -0.013 0.000 0.871 78 R HN 0.270 nan 8.270 nan 0.000 0.450 79 L N -3.968 117.259 121.223 0.006 0.000 2.672 79 L HA 0.260 4.600 4.340 -0.000 0.000 0.236 79 L C 2.038 178.925 176.870 0.029 0.000 1.092 79 L CA 0.391 55.245 54.840 0.024 0.000 0.887 79 L CB -0.414 41.669 42.059 0.041 0.000 1.168 79 L HN -0.084 nan 8.230 nan 0.000 0.502 80 M N 1.579 121.191 119.600 0.020 0.000 2.149 80 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 80 M C 1.506 177.814 176.300 0.013 0.000 1.064 80 M CA 2.208 57.521 55.300 0.022 0.000 1.102 80 M CB -0.700 31.901 32.600 0.001 0.000 1.369 80 M HN 0.541 nan 8.290 nan 0.000 0.408 81 D N 0.381 120.785 120.400 0.006 0.000 2.234 81 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 81 D C 1.897 178.203 176.300 0.011 0.000 0.962 81 D CA 0.857 54.860 54.000 0.005 0.000 0.855 81 D CB -0.847 39.953 40.800 0.000 0.000 0.951 81 D HN 0.353 nan 8.370 nan 0.000 0.500 82 L N -0.196 121.036 121.223 0.015 0.000 2.141 82 L HA 0.098 4.438 4.340 -0.000 0.000 0.209 82 L C 1.819 178.703 176.870 0.024 0.000 1.094 82 L CA 1.203 56.055 54.840 0.019 0.000 0.763 82 L CB -0.652 41.421 42.059 0.023 0.000 0.908 82 L HN 0.397 nan 8.230 nan 0.000 0.437 83 G N -0.343 108.474 108.800 0.028 0.000 2.144 83 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 83 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 83 G C 0.354 175.284 174.900 0.050 0.000 0.988 83 G CA -0.085 45.035 45.100 0.032 0.000 0.659 83 G HN 0.454 nan 8.290 nan 0.000 0.522 84 C N -1.468 117.866 119.300 0.056 0.000 2.657 84 C HA 0.642 5.102 4.460 -0.000 0.000 0.404 84 C C 1.720 176.776 174.990 0.109 0.000 1.291 84 C CA -0.319 58.749 59.018 0.085 0.000 2.218 84 C CB 0.068 27.854 27.740 0.076 0.000 2.687 84 C HN 0.517 nan 8.230 nan 0.000 0.634 85 Y N 1.948 122.250 120.300 0.003 0.000 2.181 85 Y HA -0.193 4.357 4.550 -0.000 0.000 0.284 85 Y C 2.661 178.549 175.900 -0.019 0.000 1.179 85 Y CA 2.454 60.549 58.100 -0.009 0.000 1.179 85 Y CB -0.359 38.092 38.460 -0.015 0.000 0.973 85 Y HN 0.773 nan 8.280 nan 0.000 0.519 86 R N -0.939 119.593 120.500 0.055 0.000 2.097 86 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 86 R C 2.623 178.905 176.300 -0.030 0.000 1.135 86 R CA 1.498 57.582 56.100 -0.027 0.000 0.934 86 R CB -1.250 29.093 30.300 0.072 0.000 0.846 86 R HN 0.479 nan 8.270 nan 0.000 0.431 87 G N 1.346 110.193 108.800 0.079 0.000 2.433 87 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 87 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 87 G C 1.541 176.455 174.900 0.023 0.000 1.186 87 G CA 0.662 45.832 45.100 0.118 0.000 0.779 87 G HN 0.120 nan 8.290 nan 0.000 0.543 88 L N -0.109 121.087 121.223 -0.045 0.000 2.034 88 L HA -0.200 4.140 4.340 -0.000 0.000 0.217 88 L C 3.151 179.923 176.870 -0.162 0.000 1.077 88 L CA 1.507 56.292 54.840 -0.091 0.000 0.769 88 L CB -0.515 41.482 42.059 -0.103 0.000 0.890 88 L HN 0.074 nan 8.230 nan 0.000 0.435 89 R N -1.033 119.281 120.500 -0.310 0.000 2.075 89 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 89 R C 2.284 178.472 176.300 -0.188 0.000 1.126 89 R CA 1.086 56.978 56.100 -0.346 0.000 0.963 89 R CB -0.789 29.188 30.300 -0.538 0.000 0.858 89 R HN 0.476 nan 8.270 nan 0.000 0.435 90 H N 1.407 120.401 119.070 -0.126 0.000 2.257 90 H HA -0.194 4.362 4.556 -0.000 0.000 0.292 90 H C 2.240 177.529 175.328 -0.065 0.000 1.075 90 H CA 2.591 58.591 56.048 -0.079 0.000 1.212 90 H CB -0.129 29.597 29.762 -0.060 0.000 1.354 90 H HN 0.192 nan 8.280 nan 0.000 0.497 91 R N 0.677 121.232 120.500 0.091 0.000 2.091 91 R HA -0.074 4.266 4.340 -0.000 0.000 0.238 91 R C 1.962 178.264 176.300 0.003 0.000 1.136 91 R CA 1.280 57.397 56.100 0.029 0.000 0.959 91 R CB -0.398 29.909 30.300 0.010 0.000 0.856 91 R HN 0.019 nan 8.270 nan 0.000 0.437 92 R N 0.796 121.284 120.500 -0.020 0.000 2.377 92 R HA 0.013 4.353 4.340 -0.000 0.000 0.207 92 R C 1.060 177.341 176.300 -0.031 0.000 1.075 92 R CA 0.910 56.990 56.100 -0.033 0.000 1.035 92 R CB -1.072 29.192 30.300 -0.060 0.000 0.857 92 R HN 0.755 nan 8.270 nan 0.000 0.475 93 G N 0.774 109.563 108.800 -0.018 0.000 2.187 93 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.261 93 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.261 93 G C 0.167 175.047 174.900 -0.033 0.000 1.000 93 G CA 0.469 45.561 45.100 -0.014 0.000 0.718 93 G HN 0.286 nan 8.290 nan 0.000 0.519 94 L N 0.795 121.980 121.223 -0.063 0.000 2.387 94 L HA 0.481 4.821 4.340 -0.000 0.000 0.266 94 L C -1.487 175.323 176.870 -0.100 0.000 1.059 94 L CA -2.535 52.260 54.840 -0.075 0.000 0.801 94 L CB 1.278 43.284 42.059 -0.088 0.000 1.223 94 L HN -0.108 nan 8.230 nan 0.000 0.456 95 P HA -0.022 nan 4.420 nan 0.000 0.265 95 P C 0.464 177.699 177.300 -0.110 0.000 1.222 95 P CA 0.081 63.138 63.100 -0.071 0.000 0.767 95 P CB 0.747 32.430 31.700 -0.029 0.000 0.801 96 V N 4.041 123.855 119.914 -0.167 0.000 2.951 96 V HA -0.019 4.101 4.120 -0.000 0.000 0.255 96 V C 2.287 178.340 176.094 -0.069 0.000 1.088 96 V CA 1.197 63.367 62.300 -0.216 0.000 1.109 96 V CB -1.138 30.424 31.823 -0.435 0.000 0.724 96 V HN 0.369 nan 8.190 nan 0.000 0.471 97 R N 1.045 121.520 120.500 -0.041 0.000 2.339 97 R HA 0.258 4.598 4.340 -0.000 0.000 0.199 97 R C 1.165 177.484 176.300 0.031 0.000 1.018 97 R CA 0.632 56.732 56.100 0.001 0.000 1.036 97 R CB -0.461 29.837 30.300 -0.003 0.000 0.899 97 R HN 0.619 nan 8.270 nan 0.000 0.473 98 G N 0.960 109.793 108.800 0.056 0.000 2.734 98 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.277 98 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.277 98 G C -0.589 174.338 174.900 0.044 0.000 1.099 98 G CA -0.363 44.786 45.100 0.083 0.000 1.218 98 G HN 0.241 nan 8.290 nan 0.000 0.554 99 Q N -0.818 119.004 119.800 0.036 0.000 2.427 99 Q HA 0.785 5.125 4.340 -0.000 0.000 0.232 99 Q C 0.822 176.836 176.000 0.024 0.000 1.018 99 Q CA -0.691 55.124 55.803 0.021 0.000 0.965 99 Q CB 0.661 29.404 28.738 0.008 0.000 1.232 99 Q HN 0.729 nan 8.270 nan 0.000 0.510 100 R N -0.891 119.618 120.500 0.015 0.000 2.233 100 R HA 0.317 4.657 4.340 -0.000 0.000 0.334 100 R C 0.258 176.565 176.300 0.011 0.000 1.037 100 R CA -0.102 56.006 56.100 0.014 0.000 0.920 100 R CB 0.279 30.584 30.300 0.009 0.000 1.137 100 R HN 0.629 nan 8.270 nan 0.000 0.492 101 T N 0.573 115.136 114.554 0.015 0.000 3.148 101 T HA -0.061 4.289 4.350 -0.000 0.000 0.253 101 T C 1.156 175.861 174.700 0.008 0.000 1.134 101 T CA 0.565 62.671 62.100 0.009 0.000 1.051 101 T CB -0.072 68.803 68.868 0.011 0.000 0.959 101 T HN 0.741 nan 8.240 nan 0.000 0.525 102 K N 1.609 122.014 120.400 0.009 0.000 2.009 102 K HA -0.045 4.275 4.320 -0.000 0.000 0.210 102 K C 0.864 177.466 176.600 0.004 0.000 1.049 102 K CA 1.438 57.729 56.287 0.007 0.000 0.929 102 K CB -0.689 31.815 32.500 0.006 0.000 0.714 102 K HN 0.498 nan 8.250 nan 0.000 0.440 103 T N -1.215 113.341 114.554 0.004 0.000 2.952 103 T HA 0.420 4.770 4.350 -0.000 0.000 0.305 103 T C -1.304 173.397 174.700 0.002 0.000 1.064 103 T CA -1.059 61.042 62.100 0.002 0.000 1.008 103 T CB 1.311 70.180 68.868 0.002 0.000 1.078 103 T HN 0.357 nan 8.240 nan 0.000 0.459 104 N N 0.324 119.024 118.700 0.001 0.000 4.088 104 N HA 0.146 4.886 4.740 -0.000 0.000 0.318 104 N C 0.114 175.623 175.510 -0.001 0.000 2.184 104 N CA 1.113 54.163 53.050 -0.000 0.000 3.032 104 N CB -0.920 37.568 38.487 0.000 0.000 0.280 104 N HN 1.687 nan 8.380 nan 0.000 0.793 105 A N 1.056 123.875 122.820 -0.002 0.000 2.389 105 A HA 0.103 4.423 4.320 -0.000 0.000 0.220 105 A C 1.471 179.052 177.584 -0.005 0.000 2.863 105 A CA 0.080 52.115 52.037 -0.004 0.000 1.586 105 A CB 0.038 19.035 19.000 -0.005 0.000 0.250 105 A HN 0.428 nan 8.150 nan 0.000 0.567 106 R N 0.375 120.872 120.500 -0.004 0.000 2.143 106 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 106 R C 1.879 178.176 176.300 -0.005 0.000 1.126 106 R CA 2.346 58.443 56.100 -0.004 0.000 0.927 106 R CB -1.448 28.851 30.300 -0.003 0.000 0.860 106 R HN 0.468 nan 8.270 nan 0.000 0.433 107 T N 0.789 115.341 114.554 -0.005 0.000 2.737 107 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 107 T C 1.794 176.490 174.700 -0.006 0.000 1.040 107 T CA 1.731 63.828 62.100 -0.005 0.000 1.142 107 T CB -0.210 68.655 68.868 -0.004 0.000 0.861 107 T HN 0.140 nan 8.240 nan 0.000 0.456 108 R N 0.950 121.446 120.500 -0.007 0.000 2.357 108 R HA -0.024 4.316 4.340 -0.000 0.000 0.202 108 R C 0.947 177.240 176.300 -0.011 0.000 1.047 108 R CA 1.065 57.159 56.100 -0.010 0.000 1.034 108 R CB 0.058 30.351 30.300 -0.013 0.000 0.875 108 R HN 0.488 nan 8.270 nan 0.000 0.473 109 K N -4.483 115.912 120.400 -0.009 0.000 2.775 109 K HA 0.433 4.753 4.320 -0.000 0.000 0.291 109 K C 0.206 176.802 176.600 -0.007 0.000 2.450 109 K CA -0.174 56.108 56.287 -0.009 0.000 1.301 109 K CB -0.258 32.236 32.500 -0.010 0.000 2.963 109 K HN -0.025 nan 8.250 nan 0.000 0.554 110 G N 0.403 109.200 108.800 -0.006 0.000 2.766 110 G HA2 0.620 4.580 3.960 -0.000 0.000 0.288 110 G HA3 0.620 4.580 3.960 -0.000 0.000 0.288 110 G C -2.887 172.010 174.900 -0.004 0.000 1.408 110 G CA -1.703 43.394 45.100 -0.005 0.000 0.852 110 G HN 0.199 nan 8.290 nan 0.000 0.487 111 P HA 0.139 nan 4.420 nan 0.000 0.280 111 P C -0.647 176.651 177.300 -0.003 0.000 1.278 111 P CA -0.263 62.835 63.100 -0.003 0.000 0.787 111 P CB 0.738 32.437 31.700 -0.002 0.000 1.163 112 R N 0.400 120.899 120.500 -0.002 0.000 2.242 112 R HA 0.215 4.555 4.340 -0.000 0.000 0.334 112 R C 0.747 177.046 176.300 -0.002 0.000 1.071 112 R CA -0.188 55.911 56.100 -0.002 0.000 0.922 112 R CB 0.197 30.497 30.300 -0.001 0.000 1.023 112 R HN 0.400 nan 8.270 nan 0.000 0.458 113 K N 5.453 125.852 120.400 -0.002 0.000 2.360 113 K HA 0.184 4.504 4.320 -0.000 0.000 0.235 113 K C -1.408 175.191 176.600 -0.001 0.000 1.077 113 K CA -1.303 54.983 56.287 -0.002 0.000 1.035 113 K CB 0.563 33.062 32.500 -0.002 0.000 1.623 113 K HN 0.488 nan 8.250 nan 0.000 0.462 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 114 P CB 0.000 31.700 31.700 -0.001 0.000 0.726