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 3ofo_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 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 R N 1.001 121.506 120.500 0.010 0.000 2.277 2 R HA 0.282 4.622 4.340 0.000 0.000 0.199 2 R C 1.092 177.400 176.300 0.014 0.000 1.020 2 R CA 0.914 57.021 56.100 0.012 0.000 0.911 2 R CB -0.834 29.472 30.300 0.010 0.000 0.725 2 R HN 1.642 nan 8.270 nan 0.000 0.483 3 I N -2.772 117.805 120.570 0.012 0.000 7.557 3 I HA -0.174 3.996 4.170 0.000 0.000 0.126 3 I C 0.291 176.419 176.117 0.019 0.000 1.842 3 I CA 0.170 61.479 61.300 0.014 0.000 2.037 3 I CB -1.155 36.854 38.000 0.015 0.000 3.673 3 I HN 1.075 nan 8.210 nan 0.000 0.169 4 A N 3.949 126.780 122.820 0.017 0.000 3.941 4 A HA -0.227 4.093 4.320 0.000 0.000 0.355 4 A C 1.429 179.022 177.584 0.016 0.000 1.675 4 A CA 2.715 54.763 52.037 0.018 0.000 0.874 4 A CB -2.343 16.674 19.000 0.027 0.000 1.486 4 A HN 2.834 nan 8.150 nan 0.000 0.583 5 G N -1.125 107.688 108.800 0.022 0.000 2.467 5 G HA2 0.557 4.517 3.960 0.000 0.000 0.257 5 G HA3 0.557 4.517 3.960 0.000 0.000 0.257 5 G C 0.407 175.317 174.900 0.017 0.000 1.227 5 G CA 0.041 45.153 45.100 0.021 0.000 0.835 5 G HN 1.515 nan 8.290 nan 0.000 0.556 6 I N -0.066 120.510 120.570 0.010 0.000 3.472 6 I HA 0.051 4.221 4.170 0.000 0.000 0.313 6 I C 0.649 176.773 176.117 0.012 0.000 1.173 6 I CA -1.079 60.225 61.300 0.008 0.000 1.198 6 I CB -1.753 36.247 38.000 0.001 0.000 0.992 6 I HN 0.344 nan 8.210 nan 0.000 0.538 7 N N 1.473 120.185 118.700 0.019 0.000 2.499 7 N HA 0.474 5.214 4.740 0.000 0.000 0.281 7 N C -0.584 174.941 175.510 0.025 0.000 1.098 7 N CA -0.525 52.539 53.050 0.024 0.000 0.979 7 N CB 0.860 39.368 38.487 0.035 0.000 1.121 7 N HN 0.219 nan 8.380 nan 0.000 0.466 8 I N 4.786 125.373 120.570 0.028 0.000 2.503 8 I HA 0.315 4.485 4.170 0.000 0.000 0.277 8 I C -2.163 173.983 176.117 0.047 0.000 1.078 8 I CA -1.444 59.876 61.300 0.032 0.000 1.184 8 I CB 0.813 38.833 38.000 0.034 0.000 1.353 8 I HN 0.342 nan 8.210 nan 0.000 0.490 9 P HA 0.731 nan 4.420 nan 0.000 0.301 9 P C -1.291 176.020 177.300 0.018 0.000 1.361 9 P CA -0.249 62.881 63.100 0.050 0.000 0.994 9 P CB 2.983 34.706 31.700 0.039 0.000 1.234 10 D N -0.510 119.918 120.400 0.048 0.000 2.871 10 D HA 0.202 4.842 4.640 0.000 0.000 0.330 10 D C -0.894 175.393 176.300 -0.021 0.000 1.364 10 D CA -0.020 53.903 54.000 -0.128 0.000 0.759 10 D CB -0.332 40.206 40.800 -0.435 0.000 1.325 10 D HN 0.645 nan 8.370 nan 0.000 0.452 11 H N -2.153 116.903 119.070 -0.023 0.000 3.278 11 H HA -0.031 4.525 4.556 0.000 0.000 0.208 11 H C -0.635 174.646 175.328 -0.078 0.000 1.117 11 H CA 1.350 57.375 56.048 -0.039 0.000 1.150 11 H CB -1.618 28.126 29.762 -0.030 0.000 1.146 11 H HN 0.405 nan 8.280 nan 0.000 0.316 12 K N 0.337 120.720 120.400 -0.029 0.000 2.409 12 K HA 0.482 4.802 4.320 0.000 0.000 0.252 12 K C -0.368 176.161 176.600 -0.119 0.000 1.036 12 K CA -1.219 54.986 56.287 -0.138 0.000 0.871 12 K CB 1.505 33.959 32.500 -0.078 0.000 1.374 12 K HN 0.038 nan 8.250 nan 0.000 0.459 13 H N 0.250 119.327 119.070 0.013 0.000 2.983 13 H HA -0.044 4.512 4.556 0.000 0.000 0.361 13 H C 1.147 176.476 175.328 0.001 0.000 1.145 13 H CA 0.658 56.709 56.048 0.004 0.000 1.404 13 H CB 0.602 30.367 29.762 0.006 0.000 1.356 13 H HN 0.897 nan 8.280 nan 0.000 0.612 14 A N 2.580 125.478 122.820 0.131 0.000 1.845 14 A HA -0.189 4.131 4.320 0.000 0.000 0.215 14 A C 2.556 180.175 177.584 0.058 0.000 1.195 14 A CA 2.560 54.635 52.037 0.063 0.000 0.616 14 A CB -1.164 17.860 19.000 0.041 0.000 0.832 14 A HN 0.634 nan 8.150 nan 0.000 0.443 15 V N -1.857 118.093 119.914 0.060 0.000 2.660 15 V HA -0.243 3.877 4.120 0.000 0.000 0.257 15 V C 2.037 178.160 176.094 0.049 0.000 1.088 15 V CA 2.223 64.549 62.300 0.043 0.000 1.106 15 V CB -0.943 30.898 31.823 0.030 0.000 0.686 15 V HN 0.525 nan 8.190 nan 0.000 0.481 16 I N 0.241 120.853 120.570 0.069 0.000 3.172 16 I HA 0.203 4.373 4.170 0.000 0.000 0.278 16 I C 2.757 178.900 176.117 0.044 0.000 1.174 16 I CA 0.894 62.229 61.300 0.058 0.000 1.445 16 I CB -0.429 37.615 38.000 0.073 0.000 1.175 16 I HN 0.275 nan 8.210 nan 0.000 0.447 17 A N 1.208 124.053 122.820 0.041 0.000 1.969 17 A HA -0.119 4.201 4.320 0.000 0.000 0.218 17 A C 2.189 179.792 177.584 0.033 0.000 1.169 17 A CA 1.106 53.162 52.037 0.031 0.000 0.635 17 A CB -0.481 18.529 19.000 0.017 0.000 0.810 17 A HN 0.272 nan 8.150 nan 0.000 0.445 18 L N 0.761 122.004 121.223 0.033 0.000 2.131 18 L HA -0.134 4.206 4.340 0.000 0.000 0.210 18 L C 2.899 179.792 176.870 0.039 0.000 1.092 18 L CA 2.501 57.361 54.840 0.033 0.000 0.759 18 L CB -1.733 40.344 42.059 0.031 0.000 0.903 18 L HN 0.705 nan 8.230 nan 0.000 0.435 19 T N -4.455 110.121 114.554 0.037 0.000 2.897 19 T HA -0.152 4.198 4.350 0.000 0.000 0.271 19 T C 2.076 176.804 174.700 0.047 0.000 1.084 19 T CA 1.370 63.492 62.100 0.037 0.000 1.123 19 T CB -0.327 68.561 68.868 0.032 0.000 0.865 19 T HN 0.184 nan 8.240 nan 0.000 0.496 20 S N 1.279 117.008 115.700 0.049 0.000 2.380 20 S HA -0.012 4.458 4.470 0.000 0.000 0.229 20 S C 0.798 175.444 174.600 0.077 0.000 1.043 20 S CA 0.597 58.832 58.200 0.058 0.000 1.038 20 S CB -0.663 62.567 63.200 0.050 0.000 0.872 20 S HN 0.515 nan 8.310 nan 0.000 0.456 21 I N 1.206 121.820 120.570 0.074 0.000 2.880 21 I HA -0.099 4.071 4.170 0.000 0.000 0.296 21 I C 0.256 176.450 176.117 0.128 0.000 1.220 21 I CA 0.175 61.532 61.300 0.096 0.000 1.435 21 I CB -0.190 37.857 38.000 0.077 0.000 1.339 21 I HN 0.216 nan 8.210 nan 0.000 0.583 22 Y N 5.465 125.777 120.300 0.021 0.000 2.632 22 Y HA 0.531 5.081 4.550 0.000 0.000 0.336 22 Y C 0.803 176.719 175.900 0.027 0.000 1.237 22 Y CA 0.169 58.281 58.100 0.020 0.000 1.595 22 Y CB -0.151 38.312 38.460 0.006 0.000 1.508 22 Y HN 0.675 nan 8.280 nan 0.000 0.480 23 G N 3.246 111.940 108.800 -0.177 0.000 3.216 23 G HA2 0.068 4.028 3.960 0.000 0.000 0.221 23 G HA3 0.068 4.028 3.960 0.000 0.000 0.221 23 G C -1.288 173.645 174.900 0.055 0.000 0.949 23 G CA -0.081 44.961 45.100 -0.098 0.000 0.952 23 G HN 1.175 nan 8.290 nan 0.000 0.657 24 V N -1.372 118.551 119.914 0.016 0.000 2.509 24 V HA 0.912 5.032 4.120 0.000 0.000 0.289 24 V C 0.364 176.464 176.094 0.010 0.000 1.026 24 V CA -0.042 62.278 62.300 0.033 0.000 0.872 24 V CB 1.001 32.853 31.823 0.049 0.000 1.017 24 V HN 0.937 nan 8.190 nan 0.000 0.436 25 G N 2.855 111.655 108.800 -0.001 0.000 2.511 25 G HA2 0.454 4.414 3.960 0.000 0.000 0.316 25 G HA3 0.454 4.414 3.960 0.000 0.000 0.316 25 G C 0.435 175.333 174.900 -0.003 0.000 1.210 25 G CA -0.782 44.316 45.100 -0.003 0.000 0.969 25 G HN 0.575 nan 8.290 nan 0.000 0.492 26 K N -0.496 119.903 120.400 -0.000 0.000 2.366 26 K HA -0.111 4.209 4.320 0.000 0.000 0.202 26 K C 2.415 179.009 176.600 -0.010 0.000 1.045 26 K CA 1.523 57.810 56.287 -0.001 0.000 0.934 26 K CB -0.447 32.054 32.500 0.001 0.000 0.746 26 K HN 0.515 nan 8.250 nan 0.000 0.470 27 T N -0.108 114.434 114.554 -0.020 0.000 2.781 27 T HA 0.005 4.355 4.350 0.000 0.000 0.252 27 T C 1.895 176.569 174.700 -0.043 0.000 1.039 27 T CA 0.539 62.618 62.100 -0.034 0.000 1.147 27 T CB -0.018 68.823 68.868 -0.044 0.000 0.865 27 T HN 0.217 nan 8.240 nan 0.000 0.423 28 R N 1.131 121.601 120.500 -0.049 0.000 2.152 28 R HA 0.016 4.356 4.340 0.000 0.000 0.232 28 R C 2.749 179.038 176.300 -0.018 0.000 1.117 28 R CA 1.037 57.105 56.100 -0.053 0.000 0.981 28 R CB -0.401 29.872 30.300 -0.046 0.000 0.870 28 R HN 0.296 nan 8.270 nan 0.000 0.451 29 S N 0.514 116.211 115.700 -0.006 0.000 2.453 29 S HA -0.033 4.437 4.470 0.000 0.000 0.231 29 S C 1.586 176.186 174.600 0.001 0.000 1.005 29 S CA 0.900 59.103 58.200 0.006 0.000 0.949 29 S CB 0.191 63.399 63.200 0.013 0.000 0.774 29 S HN 0.229 nan 8.310 nan 0.000 0.510 30 K N 0.556 120.951 120.400 -0.009 0.000 2.128 30 K HA 0.233 4.553 4.320 0.000 0.000 0.202 30 K C 2.160 178.752 176.600 -0.015 0.000 1.050 30 K CA 0.871 57.151 56.287 -0.011 0.000 0.966 30 K CB -0.237 32.254 32.500 -0.015 0.000 0.759 30 K HN 0.350 nan 8.250 nan 0.000 0.454 31 A N 1.213 124.019 122.820 -0.022 0.000 2.209 31 A HA -0.028 4.292 4.320 0.000 0.000 0.212 31 A C 1.765 179.339 177.584 -0.016 0.000 1.158 31 A CA 0.764 52.786 52.037 -0.026 0.000 0.742 31 A CB -0.220 18.754 19.000 -0.043 0.000 0.790 31 A HN 0.057 nan 8.150 nan 0.000 0.472 32 I N -0.760 119.806 120.570 -0.008 0.000 2.499 32 I HA -0.013 4.157 4.170 0.000 0.000 0.243 32 I C 2.257 178.377 176.117 0.004 0.000 1.085 32 I CA 0.888 62.190 61.300 0.003 0.000 1.422 32 I CB -1.370 36.638 38.000 0.014 0.000 1.165 32 I HN 0.247 nan 8.210 nan 0.000 0.440 33 L N 0.893 122.118 121.223 0.004 0.000 2.201 33 L HA -0.057 4.283 4.340 0.000 0.000 0.212 33 L C 1.876 178.746 176.870 -0.001 0.000 1.105 33 L CA 0.904 55.746 54.840 0.003 0.000 0.775 33 L CB -0.553 41.510 42.059 0.006 0.000 0.913 33 L HN 0.156 nan 8.230 nan 0.000 0.440 34 A N -0.262 122.555 122.820 -0.005 0.000 2.579 34 A HA 0.572 4.892 4.320 0.000 0.000 0.273 34 A C 1.135 178.715 177.584 -0.007 0.000 1.363 34 A CA 0.622 52.654 52.037 -0.008 0.000 0.953 34 A CB -0.438 18.556 19.000 -0.011 0.000 1.034 34 A HN 0.279 nan 8.150 nan 0.000 0.536 35 A N -1.690 121.127 122.820 -0.004 0.000 2.524 35 A HA 0.645 4.965 4.320 0.000 0.000 0.267 35 A C 0.719 178.303 177.584 0.000 0.000 0.881 35 A CA 0.710 52.745 52.037 -0.003 0.000 1.077 35 A CB -0.162 18.836 19.000 -0.003 0.000 1.220 35 A HN 1.245 nan 8.150 nan 0.000 0.488 36 A N -2.046 120.774 122.820 0.000 0.000 2.732 36 A HA 0.502 4.822 4.320 0.000 0.000 0.201 36 A C 1.583 179.167 177.584 0.000 0.000 1.390 36 A CA 0.975 53.013 52.037 0.001 0.000 1.064 36 A CB -0.321 18.681 19.000 0.004 0.000 1.348 36 A HN 1.994 nan 8.150 nan 0.000 0.565 37 G N 0.077 108.876 108.800 -0.002 0.000 2.205 37 G HA2 -0.214 3.746 3.960 0.000 0.000 0.261 37 G HA3 -0.214 3.746 3.960 0.000 0.000 0.261 37 G C 0.206 175.104 174.900 -0.003 0.000 0.980 37 G CA 0.250 45.349 45.100 -0.003 0.000 0.632 37 G HN 0.555 nan 8.290 nan 0.000 0.533 38 I N 1.999 122.568 120.570 -0.001 0.000 2.710 38 I HA 0.373 4.543 4.170 0.000 0.000 0.286 38 I C 1.559 177.674 176.117 -0.003 0.000 1.181 38 I CA 0.352 61.652 61.300 -0.000 0.000 1.430 38 I CB -0.043 37.959 38.000 0.003 0.000 1.367 38 I HN 0.425 nan 8.210 nan 0.000 0.577 39 A N 6.258 129.076 122.820 -0.004 0.000 2.307 39 A HA 0.043 4.363 4.320 0.000 0.000 0.271 39 A C 1.365 178.942 177.584 -0.013 0.000 1.188 39 A CA 0.391 52.421 52.037 -0.010 0.000 0.810 39 A CB 0.133 19.126 19.000 -0.012 0.000 1.123 39 A HN 0.848 nan 8.150 nan 0.000 0.509 40 E N -0.913 119.270 120.200 -0.028 0.000 2.030 40 E HA -0.115 4.235 4.350 0.000 0.000 0.189 40 E C 0.629 177.202 176.600 -0.045 0.000 0.974 40 E CA 1.158 57.536 56.400 -0.037 0.000 0.807 40 E CB -0.299 29.368 29.700 -0.055 0.000 0.771 40 E HN 0.678 nan 8.360 nan 0.000 0.451 41 D N 1.573 121.912 120.400 -0.103 0.000 2.367 41 D HA -0.021 4.619 4.640 0.000 0.000 0.207 41 D C 0.721 177.055 176.300 0.056 0.000 1.034 41 D CA 0.208 54.091 54.000 -0.194 0.000 0.861 41 D CB -0.381 40.020 40.800 -0.664 0.000 0.943 41 D HN 0.207 nan 8.370 nan 0.000 0.515 42 V N -0.137 119.797 119.914 0.033 0.000 2.717 42 V HA -0.081 4.039 4.120 0.000 0.000 0.302 42 V C 0.606 176.755 176.094 0.092 0.000 1.097 42 V CA -0.631 61.705 62.300 0.061 0.000 1.262 42 V CB -0.663 31.174 31.823 0.024 0.000 0.846 42 V HN -0.018 nan 8.190 nan 0.000 0.485 43 K N 3.533 123.991 120.400 0.096 0.000 2.120 43 K HA 0.388 4.708 4.320 0.000 0.000 0.245 43 K C 0.776 177.374 176.600 -0.004 0.000 1.024 43 K CA -0.750 55.563 56.287 0.042 0.000 0.906 43 K CB 0.691 33.206 32.500 0.024 0.000 1.051 43 K HN 0.482 nan 8.250 nan 0.000 0.491 44 I N 0.627 121.164 120.570 -0.054 0.000 3.001 44 I HA -0.140 4.030 4.170 0.000 0.000 0.268 44 I C 1.443 177.526 176.117 -0.057 0.000 1.267 44 I CA 1.096 62.353 61.300 -0.071 0.000 1.472 44 I CB -0.435 37.483 38.000 -0.136 0.000 1.089 44 I HN 0.432 nan 8.210 nan 0.000 0.468 45 S N 1.191 116.865 115.700 -0.044 0.000 3.944 45 S HA 0.080 4.550 4.470 0.000 0.000 0.215 45 S C 0.948 175.546 174.600 -0.004 0.000 1.220 45 S CA 0.523 58.713 58.200 -0.017 0.000 0.950 45 S CB -0.851 62.349 63.200 0.001 0.000 1.615 45 S HN 0.485 nan 8.310 nan 0.000 0.466 46 E N 2.026 122.221 120.200 -0.008 0.000 1.531 46 E HA -0.085 4.265 4.350 0.000 0.000 0.214 46 E C -0.565 176.032 176.600 -0.005 0.000 0.594 46 E CA -0.020 56.379 56.400 -0.002 0.000 0.889 46 E CB -1.418 28.284 29.700 0.004 0.000 4.665 46 E HN 0.553 nan 8.360 nan 0.000 0.533 47 L N 2.722 123.938 121.223 -0.011 0.000 2.433 47 L HA 0.408 4.748 4.340 0.000 0.000 0.284 47 L C -0.452 176.412 176.870 -0.011 0.000 1.120 47 L CA -0.043 54.790 54.840 -0.011 0.000 0.879 47 L CB 0.331 42.379 42.059 -0.017 0.000 1.232 47 L HN 0.107 nan 8.230 nan 0.000 0.454 48 S N 2.740 118.436 115.700 -0.006 0.000 2.560 48 S HA -0.065 4.405 4.470 0.000 0.000 0.284 48 S C 1.073 175.670 174.600 -0.005 0.000 1.327 48 S CA -0.323 57.874 58.200 -0.004 0.000 1.055 48 S CB 1.393 64.592 63.200 -0.002 0.000 0.868 48 S HN 0.676 nan 8.310 nan 0.000 0.506 49 E N 2.508 122.706 120.200 -0.004 0.000 2.331 49 E HA -0.102 4.248 4.350 0.000 0.000 0.199 49 E C 1.726 178.325 176.600 -0.001 0.000 1.008 49 E CA 1.258 57.656 56.400 -0.003 0.000 0.843 49 E CB -0.447 29.252 29.700 -0.002 0.000 0.761 49 E HN 0.799 nan 8.360 nan 0.000 0.507 50 G N -0.671 108.128 108.800 -0.001 0.000 2.985 50 G HA2 -0.113 3.847 3.960 0.000 0.000 0.209 50 G HA3 -0.113 3.847 3.960 0.000 0.000 0.209 50 G C 1.246 176.147 174.900 0.000 0.000 1.165 50 G CA 0.121 45.221 45.100 0.000 0.000 0.776 50 G HN 0.264 nan 8.290 nan 0.000 0.541 51 Q N -0.698 119.102 119.800 -0.001 0.000 2.280 51 Q HA 0.371 4.711 4.340 0.000 0.000 0.228 51 Q C 1.801 177.801 176.000 -0.000 0.000 0.857 51 Q CA -0.228 55.575 55.803 -0.000 0.000 0.939 51 Q CB 0.272 29.009 28.738 -0.001 0.000 1.114 51 Q HN 0.485 nan 8.270 nan 0.000 0.514 52 I N 0.771 121.341 120.570 -0.001 0.000 2.628 52 I HA -0.116 4.054 4.170 0.000 0.000 0.255 52 I C 0.816 176.934 176.117 0.003 0.000 1.119 52 I CA 1.037 62.336 61.300 -0.001 0.000 1.448 52 I CB 0.271 38.268 38.000 -0.005 0.000 1.133 52 I HN 0.213 nan 8.210 nan 0.000 0.438 53 D N -0.514 119.888 120.400 0.003 0.000 2.363 53 D HA -0.146 4.494 4.640 0.000 0.000 0.220 53 D C 1.725 178.030 176.300 0.007 0.000 0.994 53 D CA 1.136 55.139 54.000 0.006 0.000 0.890 53 D CB -0.704 40.099 40.800 0.005 0.000 0.906 53 D HN 0.342 nan 8.370 nan 0.000 0.530 54 T N -1.651 112.907 114.554 0.006 0.000 3.035 54 T HA 0.025 4.375 4.350 0.000 0.000 0.268 54 T C 1.841 176.546 174.700 0.009 0.000 1.109 54 T CA 0.388 62.492 62.100 0.007 0.000 1.119 54 T CB -0.272 68.599 68.868 0.005 0.000 0.900 54 T HN 0.194 nan 8.240 nan 0.000 0.503 55 L N -0.167 121.062 121.223 0.010 0.000 2.221 55 L HA 0.274 4.614 4.340 0.000 0.000 0.202 55 L C 3.090 179.971 176.870 0.018 0.000 1.074 55 L CA 0.386 55.234 54.840 0.013 0.000 0.795 55 L CB -0.429 41.638 42.059 0.012 0.000 0.960 55 L HN 0.124 nan 8.230 nan 0.000 0.458 56 R N 0.538 121.048 120.500 0.016 0.000 2.103 56 R HA -0.252 4.088 4.340 0.000 0.000 0.242 56 R C 1.782 178.095 176.300 0.020 0.000 1.142 56 R CA 2.156 58.266 56.100 0.018 0.000 0.960 56 R CB -0.176 30.132 30.300 0.013 0.000 0.858 56 R HN 0.219 nan 8.270 nan 0.000 0.439 57 D N -0.185 120.226 120.400 0.018 0.000 2.347 57 D HA -0.097 4.543 4.640 0.000 0.000 0.215 57 D C 1.301 177.616 176.300 0.025 0.000 0.976 57 D CA 0.684 54.696 54.000 0.019 0.000 0.884 57 D CB 0.260 41.068 40.800 0.014 0.000 0.915 57 D HN 0.229 nan 8.370 nan 0.000 0.526 58 E N -0.811 119.404 120.200 0.026 0.000 2.190 58 E HA -0.001 4.349 4.350 0.000 0.000 0.191 58 E C 1.792 178.419 176.600 0.046 0.000 0.978 58 E CA 0.186 56.604 56.400 0.030 0.000 0.839 58 E CB 0.196 29.909 29.700 0.022 0.000 0.787 58 E HN 0.118 nan 8.360 nan 0.000 0.473 59 V N -0.462 119.482 119.914 0.050 0.000 3.174 59 V HA 0.209 4.329 4.120 0.000 0.000 0.254 59 V C 1.693 177.831 176.094 0.073 0.000 1.120 59 V CA 1.224 63.568 62.300 0.073 0.000 1.114 59 V CB 0.136 31.996 31.823 0.063 0.000 0.756 59 V HN 0.277 nan 8.190 nan 0.000 0.467 60 A N -0.254 122.596 122.820 0.049 0.000 2.216 60 A HA -0.069 4.251 4.320 0.000 0.000 0.214 60 A C 2.108 179.720 177.584 0.046 0.000 1.160 60 A CA 1.386 53.444 52.037 0.036 0.000 0.725 60 A CB -0.407 18.607 19.000 0.024 0.000 0.784 60 A HN 0.613 nan 8.150 nan 0.000 0.472 61 K N -1.560 118.884 120.400 0.074 0.000 2.007 61 K HA 0.038 4.358 4.320 0.000 0.000 0.206 61 K C 0.214 176.906 176.600 0.153 0.000 1.047 61 K CA 0.629 56.972 56.287 0.094 0.000 0.937 61 K CB -0.058 32.496 32.500 0.091 0.000 0.718 61 K HN 0.454 nan 8.250 nan 0.000 0.438 62 F N 1.244 121.195 119.950 0.002 0.000 2.379 62 F HA 0.199 4.726 4.527 -0.000 0.000 0.332 62 F C -0.248 175.555 175.800 0.006 0.000 1.096 62 F CA -1.254 56.746 58.000 0.001 0.000 1.105 62 F CB 0.895 39.892 39.000 -0.005 0.000 1.189 62 F HN -0.350 nan 8.300 nan 0.000 0.515 63 V N 6.785 126.197 119.914 -0.836 0.000 2.446 63 V HA 0.344 4.463 4.120 0.000 0.000 0.276 63 V C -0.023 175.724 176.094 -0.579 0.000 1.030 63 V CA 0.169 62.115 62.300 -0.590 0.000 1.033 63 V CB 0.244 31.776 31.823 -0.484 0.000 0.993 63 V HN 0.695 nan 8.190 nan 0.000 0.477 64 V N 2.271 122.051 119.914 -0.225 0.000 3.164 64 V HA 0.833 4.953 4.120 0.000 0.000 0.313 64 V C 0.263 176.387 176.094 0.049 0.000 1.188 64 V CA -0.688 61.569 62.300 -0.071 0.000 1.058 64 V CB 1.714 33.542 31.823 0.010 0.000 1.110 64 V HN 0.683 nan 8.190 nan 0.000 0.453 65 E N 0.605 120.929 120.200 0.206 0.000 3.259 65 E HA -0.300 4.050 4.350 0.000 0.000 0.332 65 E C 1.298 177.944 176.600 0.076 0.000 1.477 65 E CA 1.981 58.486 56.400 0.174 0.000 1.742 65 E CB -1.681 28.057 29.700 0.064 0.000 1.842 65 E HN 1.397 nan 8.360 nan 0.000 0.499 66 G N 1.172 109.965 108.800 -0.011 0.000 2.421 66 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 66 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 66 G C 1.073 175.960 174.900 -0.022 0.000 1.171 66 G CA 1.327 46.401 45.100 -0.043 0.000 0.775 66 G HN 0.411 nan 8.290 nan 0.000 0.543 67 D N -0.034 120.356 120.400 -0.017 0.000 2.263 67 D HA -0.092 4.548 4.640 0.000 0.000 0.208 67 D C 2.327 178.611 176.300 -0.027 0.000 0.971 67 D CA 0.730 54.712 54.000 -0.029 0.000 0.867 67 D CB 0.128 40.900 40.800 -0.046 0.000 0.929 67 D HN 0.327 nan 8.370 nan 0.000 0.492 68 L N 1.156 122.385 121.223 0.009 0.000 2.102 68 L HA 0.007 4.347 4.340 0.000 0.000 0.202 68 L C 2.135 179.076 176.870 0.119 0.000 1.076 68 L CA 1.244 56.109 54.840 0.041 0.000 0.761 68 L CB -0.273 41.829 42.059 0.071 0.000 0.921 68 L HN -0.234 nan 8.230 nan 0.000 0.444 69 R N -0.413 120.178 120.500 0.152 0.000 2.127 69 R HA -0.195 4.145 4.340 0.000 0.000 0.238 69 R C 2.304 178.615 176.300 0.018 0.000 1.134 69 R CA 1.455 57.597 56.100 0.070 0.000 0.975 69 R CB -0.605 29.618 30.300 -0.127 0.000 0.865 69 R HN 0.309 nan 8.270 nan 0.000 0.447 70 R N 1.495 121.995 120.500 -0.001 0.000 2.070 70 R HA -0.123 4.217 4.340 0.000 0.000 0.232 70 R C 2.174 178.469 176.300 -0.008 0.000 1.138 70 R CA 1.574 57.667 56.100 -0.013 0.000 0.936 70 R CB -0.397 29.891 30.300 -0.020 0.000 0.839 70 R HN 0.065 nan 8.270 nan 0.000 0.429 71 E N 0.370 120.565 120.200 -0.008 0.000 2.160 71 E HA -0.170 4.180 4.350 0.000 0.000 0.195 71 E C 1.897 178.496 176.600 -0.002 0.000 0.991 71 E CA 1.398 57.791 56.400 -0.012 0.000 0.810 71 E CB -0.046 29.639 29.700 -0.025 0.000 0.742 71 E HN 0.464 nan 8.360 nan 0.000 0.466 72 I N 0.154 120.736 120.570 0.019 0.000 2.130 72 I HA -0.216 3.954 4.170 0.000 0.000 0.234 72 I C 2.240 178.361 176.117 0.008 0.000 1.067 72 I CA 0.866 62.184 61.300 0.030 0.000 1.339 72 I CB -0.453 37.599 38.000 0.086 0.000 1.073 72 I HN -0.033 nan 8.210 nan 0.000 0.405 73 S N 0.627 116.332 115.700 0.009 0.000 2.465 73 S HA -0.212 4.258 4.470 0.000 0.000 0.241 73 S C 1.757 176.336 174.600 -0.034 0.000 1.000 73 S CA 1.380 59.572 58.200 -0.013 0.000 0.964 73 S CB -0.295 62.899 63.200 -0.011 0.000 0.763 73 S HN 0.311 nan 8.310 nan 0.000 0.512 74 M N 2.430 122.014 119.600 -0.027 0.000 2.134 74 M HA -0.053 4.427 4.480 0.000 0.000 0.262 74 M C 2.273 178.546 176.300 -0.044 0.000 1.076 74 M CA 1.634 56.915 55.300 -0.033 0.000 1.143 74 M CB -0.693 31.893 32.600 -0.023 0.000 1.346 74 M HN 0.325 nan 8.290 nan 0.000 0.421 75 S N -0.072 115.604 115.700 -0.039 0.000 2.420 75 S HA -0.185 4.285 4.470 0.000 0.000 0.237 75 S C 1.893 176.440 174.600 -0.088 0.000 1.023 75 S CA 1.697 59.869 58.200 -0.046 0.000 0.991 75 S CB -1.279 61.904 63.200 -0.028 0.000 0.792 75 S HN 0.601 nan 8.310 nan 0.000 0.488 76 I N 1.344 121.840 120.570 -0.123 0.000 2.233 76 I HA -0.113 4.057 4.170 0.000 0.000 0.243 76 I C 2.754 178.742 176.117 -0.215 0.000 1.093 76 I CA 1.057 62.208 61.300 -0.248 0.000 1.380 76 I CB -0.250 37.593 38.000 -0.263 0.000 1.067 76 I HN 0.175 nan 8.210 nan 0.000 0.413 77 K N 0.702 121.027 120.400 -0.125 0.000 2.020 77 K HA -0.252 4.068 4.320 0.000 0.000 0.212 77 K C 2.192 178.748 176.600 -0.072 0.000 1.050 77 K CA 1.551 57.788 56.287 -0.084 0.000 0.929 77 K CB -0.549 31.920 32.500 -0.053 0.000 0.714 77 K HN 0.234 nan 8.250 nan 0.000 0.443 78 R N 0.966 121.429 120.500 -0.063 0.000 2.133 78 R HA -0.185 4.155 4.340 0.000 0.000 0.245 78 R C 2.543 178.815 176.300 -0.047 0.000 1.137 78 R CA 1.646 57.720 56.100 -0.044 0.000 0.947 78 R CB -0.475 29.803 30.300 -0.037 0.000 0.865 78 R HN 0.122 nan 8.270 nan 0.000 0.437 79 L N -0.043 121.136 121.223 -0.075 0.000 1.956 79 L HA -0.292 4.048 4.340 0.000 0.000 0.216 79 L C 2.716 179.557 176.870 -0.049 0.000 1.073 79 L CA 1.929 56.729 54.840 -0.068 0.000 0.762 79 L CB -0.298 41.681 42.059 -0.133 0.000 0.889 79 L HN 0.377 nan 8.230 nan 0.000 0.433 80 M N -0.945 118.611 119.600 -0.073 0.000 2.144 80 M HA -0.275 4.205 4.480 0.000 0.000 0.260 80 M C 1.755 178.045 176.300 -0.017 0.000 1.067 80 M CA 1.608 56.887 55.300 -0.035 0.000 1.095 80 M CB -0.557 32.019 32.600 -0.041 0.000 1.365 80 M HN 0.292 nan 8.290 nan 0.000 0.406 81 D N 0.325 120.712 120.400 -0.021 0.000 2.097 81 D HA -0.090 4.550 4.640 0.000 0.000 0.197 81 D C 2.029 178.328 176.300 -0.002 0.000 0.984 81 D CA 1.155 55.149 54.000 -0.011 0.000 0.826 81 D CB -0.259 40.533 40.800 -0.014 0.000 0.973 81 D HN 0.331 nan 8.370 nan 0.000 0.460 82 L N -0.420 120.802 121.223 -0.001 0.000 2.083 82 L HA 0.024 4.364 4.340 0.000 0.000 0.209 82 L C 1.366 178.246 176.870 0.016 0.000 1.083 82 L CA 0.940 55.785 54.840 0.008 0.000 0.752 82 L CB -0.928 41.136 42.059 0.010 0.000 0.899 82 L HN 0.159 nan 8.230 nan 0.000 0.433 83 G N -0.031 108.780 108.800 0.018 0.000 2.326 83 G HA2 -0.248 3.712 3.960 0.000 0.000 0.286 83 G HA3 -0.248 3.712 3.960 0.000 0.000 0.286 83 G C 0.651 175.579 174.900 0.048 0.000 1.096 83 G CA 0.165 45.282 45.100 0.029 0.000 1.003 83 G HN 0.481 nan 8.290 nan 0.000 0.503 84 C N -1.752 117.582 119.300 0.057 0.000 7.509 84 C HA 0.630 5.090 4.460 0.000 0.000 0.261 84 C C 1.844 176.929 174.990 0.158 0.000 1.443 84 C CA 1.629 60.701 59.018 0.091 0.000 1.887 84 C CB -0.721 27.072 27.740 0.088 0.000 1.865 84 C HN 1.196 nan 8.230 nan 0.000 0.374 85 Y N 1.265 121.585 120.300 0.033 0.000 2.844 85 Y HA 0.315 4.865 4.550 -0.000 0.000 0.256 85 Y C 2.586 178.515 175.900 0.049 0.000 1.134 85 Y CA 0.187 58.306 58.100 0.032 0.000 1.209 85 Y CB -0.504 37.969 38.460 0.022 0.000 1.418 85 Y HN 0.148 nan 8.280 nan 0.000 0.459 86 R N 0.713 121.104 120.500 -0.181 0.000 2.091 86 R HA -0.085 4.255 4.340 0.000 0.000 0.238 86 R C 2.332 178.634 176.300 0.002 0.000 1.136 86 R CA 1.585 57.571 56.100 -0.190 0.000 0.959 86 R CB -1.135 29.185 30.300 0.033 0.000 0.856 86 R HN 0.496 nan 8.270 nan 0.000 0.437 87 G N 2.261 111.080 108.800 0.031 0.000 2.433 87 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 87 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 87 G C 1.475 176.401 174.900 0.042 0.000 1.186 87 G CA 0.448 45.581 45.100 0.055 0.000 0.779 87 G HN 0.158 nan 8.290 nan 0.000 0.543 88 L N 0.160 121.380 121.223 -0.005 0.000 2.642 88 L HA 0.054 4.394 4.340 0.000 0.000 0.236 88 L C 2.847 179.677 176.870 -0.067 0.000 1.169 88 L CA 0.196 55.030 54.840 -0.010 0.000 0.851 88 L CB -0.234 41.842 42.059 0.029 0.000 0.968 88 L HN 0.053 nan 8.230 nan 0.000 0.453 89 R N -0.887 119.530 120.500 -0.139 0.000 2.074 89 R HA 0.043 4.383 4.340 0.000 0.000 0.218 89 R C 2.184 178.380 176.300 -0.173 0.000 1.137 89 R CA 0.884 56.837 56.100 -0.244 0.000 0.998 89 R CB -0.465 29.542 30.300 -0.489 0.000 0.895 89 R HN 0.475 nan 8.270 nan 0.000 0.442 90 H N 0.040 119.047 119.070 -0.106 0.000 2.387 90 H HA -0.054 4.502 4.556 0.000 0.000 0.299 90 H C 1.979 177.280 175.328 -0.046 0.000 1.090 90 H CA 1.159 57.169 56.048 -0.064 0.000 1.332 90 H CB 0.092 29.823 29.762 -0.051 0.000 1.386 90 H HN 0.057 nan 8.280 nan 0.000 0.516 91 R N 1.167 121.721 120.500 0.090 0.000 2.285 91 R HA -0.024 4.316 4.340 0.000 0.000 0.213 91 R C 1.593 177.901 176.300 0.014 0.000 1.068 91 R CA 0.555 56.679 56.100 0.040 0.000 1.004 91 R CB 0.206 30.523 30.300 0.028 0.000 0.873 91 R HN 0.194 nan 8.270 nan 0.000 0.467 92 R N -0.939 119.558 120.500 -0.005 0.000 2.397 92 R HA 0.156 4.496 4.340 0.000 0.000 0.241 92 R C 0.096 176.382 176.300 -0.023 0.000 0.914 92 R CA 0.462 56.553 56.100 -0.014 0.000 1.071 92 R CB 1.170 31.458 30.300 -0.019 0.000 1.116 92 R HN 0.287 nan 8.270 nan 0.000 0.524 93 G N 2.388 111.170 108.800 -0.030 0.000 2.352 93 G HA2 -0.261 3.699 3.960 0.000 0.000 0.283 93 G HA3 -0.261 3.699 3.960 0.000 0.000 0.283 93 G C -0.349 174.521 174.900 -0.051 0.000 0.946 93 G CA 0.444 45.522 45.100 -0.036 0.000 1.317 93 G HN 0.177 nan 8.290 nan 0.000 0.478 94 L N 0.689 121.858 121.223 -0.089 0.000 2.600 94 L HA 0.517 4.857 4.340 0.000 0.000 0.257 94 L C -2.158 174.636 176.870 -0.127 0.000 1.048 94 L CA -2.477 52.315 54.840 -0.081 0.000 0.869 94 L CB 2.789 44.818 42.059 -0.051 0.000 1.482 94 L HN 0.013 nan 8.230 nan 0.000 0.408 95 P HA 0.018 nan 4.420 nan 0.000 0.263 95 P C 0.228 177.464 177.300 -0.107 0.000 1.195 95 P CA 0.058 63.110 63.100 -0.079 0.000 0.762 95 P CB 1.169 32.856 31.700 -0.022 0.000 0.799 96 V N 5.105 124.919 119.914 -0.166 0.000 2.685 96 V HA -0.044 4.076 4.120 0.000 0.000 0.244 96 V C 2.524 178.604 176.094 -0.023 0.000 1.054 96 V CA 1.238 63.405 62.300 -0.223 0.000 1.076 96 V CB -0.661 30.974 31.823 -0.313 0.000 0.725 96 V HN 0.499 nan 8.190 nan 0.000 0.467 97 R N 0.345 120.850 120.500 0.009 0.000 2.148 97 R HA 0.100 4.440 4.340 0.000 0.000 0.223 97 R C 1.747 178.102 176.300 0.093 0.000 1.088 97 R CA 1.236 57.371 56.100 0.058 0.000 0.985 97 R CB -0.018 30.300 30.300 0.030 0.000 0.880 97 R HN 0.593 nan 8.270 nan 0.000 0.451 98 G N -0.190 108.666 108.800 0.095 0.000 3.302 98 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 98 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 98 G C -0.521 174.413 174.900 0.057 0.000 1.008 98 G CA -0.790 44.362 45.100 0.087 0.000 0.852 98 G HN 0.183 nan 8.290 nan 0.000 0.485 99 Q N 2.067 121.889 119.800 0.038 0.000 2.658 99 Q HA 0.230 4.570 4.340 0.000 0.000 0.367 99 Q C 0.984 176.998 176.000 0.024 0.000 1.107 99 Q CA 0.901 56.718 55.803 0.023 0.000 1.128 99 Q CB 0.137 28.882 28.738 0.012 0.000 1.099 99 Q HN 0.826 nan 8.270 nan 0.000 0.418 100 R N 0.534 121.044 120.500 0.017 0.000 2.640 100 R HA 0.085 4.425 4.340 0.000 0.000 0.270 100 R C 0.385 176.693 176.300 0.014 0.000 1.024 100 R CA 0.748 56.857 56.100 0.016 0.000 1.085 100 R CB 0.273 30.579 30.300 0.010 0.000 0.963 100 R HN 0.760 nan 8.270 nan 0.000 0.426 101 T N -1.451 113.112 114.554 0.016 0.000 3.043 101 T HA 0.101 4.451 4.350 0.000 0.000 0.272 101 T C 1.245 175.951 174.700 0.010 0.000 0.990 101 T CA -0.362 61.746 62.100 0.013 0.000 0.897 101 T CB 0.120 68.998 68.868 0.017 0.000 1.111 101 T HN 0.744 nan 8.240 nan 0.000 0.529 102 K N 1.696 122.102 120.400 0.009 0.000 2.057 102 K HA -0.023 4.297 4.320 0.000 0.000 0.207 102 K C 0.289 176.893 176.600 0.005 0.000 1.049 102 K CA 1.443 57.734 56.287 0.007 0.000 0.931 102 K CB -0.037 32.467 32.500 0.006 0.000 0.714 102 K HN 0.467 nan 8.250 nan 0.000 0.440 103 T N -0.213 114.344 114.554 0.005 0.000 2.742 103 T HA 0.184 4.534 4.350 0.000 0.000 0.282 103 T C -1.027 173.675 174.700 0.004 0.000 1.025 103 T CA -0.959 61.143 62.100 0.004 0.000 1.020 103 T CB 0.831 69.701 68.868 0.003 0.000 1.317 103 T HN 0.165 nan 8.240 nan 0.000 0.538 104 N N 0.862 119.564 118.700 0.003 0.000 2.767 104 N HA -0.179 4.561 4.740 0.000 0.000 0.304 104 N C 0.026 175.538 175.510 0.002 0.000 1.141 104 N CA 0.756 53.808 53.050 0.002 0.000 0.772 104 N CB -0.479 38.010 38.487 0.003 0.000 0.993 104 N HN 0.872 nan 8.380 nan 0.000 0.579 105 A N 2.113 124.933 122.820 0.000 0.000 2.704 105 A HA 0.151 4.471 4.320 0.000 0.000 0.260 105 A C 1.698 179.280 177.584 -0.005 0.000 1.144 105 A CA -0.299 51.736 52.037 -0.003 0.000 0.985 105 A CB 0.466 19.464 19.000 -0.003 0.000 1.256 105 A HN 0.349 nan 8.150 nan 0.000 0.598 106 R N 0.441 120.940 120.500 -0.003 0.000 2.190 106 R HA -0.203 4.137 4.340 0.000 0.000 0.255 106 R C 1.870 178.167 176.300 -0.004 0.000 1.143 106 R CA 2.322 58.420 56.100 -0.003 0.000 0.965 106 R CB -1.377 28.923 30.300 -0.000 0.000 0.889 106 R HN 0.522 nan 8.270 nan 0.000 0.448 107 T N 0.011 114.563 114.554 -0.004 0.000 2.665 107 T HA -0.203 4.147 4.350 0.000 0.000 0.268 107 T C 1.789 176.485 174.700 -0.007 0.000 1.035 107 T CA 1.981 64.079 62.100 -0.003 0.000 1.151 107 T CB -0.160 68.707 68.868 -0.002 0.000 0.862 107 T HN 0.135 nan 8.240 nan 0.000 0.438 108 R N 0.467 120.958 120.500 -0.015 0.000 2.334 108 R HA 0.282 4.622 4.340 0.000 0.000 0.216 108 R C 1.814 178.100 176.300 -0.024 0.000 0.905 108 R CA 0.650 56.734 56.100 -0.026 0.000 1.064 108 R CB 0.064 30.336 30.300 -0.047 0.000 1.046 108 R HN 0.215 nan 8.270 nan 0.000 0.508 109 K N -1.108 119.283 120.400 -0.015 0.000 2.365 109 K HA 0.238 4.558 4.320 0.000 0.000 0.195 109 K C -0.438 176.158 176.600 -0.007 0.000 1.079 109 K CA 0.643 56.923 56.287 -0.012 0.000 0.979 109 K CB 0.683 33.178 32.500 -0.008 0.000 0.929 109 K HN 0.213 nan 8.250 nan 0.000 0.523 110 G N 2.509 111.306 108.800 -0.005 0.000 2.999 110 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 110 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 110 G C -2.647 172.252 174.900 -0.001 0.000 1.057 110 G CA -0.915 44.184 45.100 -0.003 0.000 0.784 110 G HN 0.024 nan 8.290 nan 0.000 0.575 111 P HA 0.046 nan 4.420 nan 0.000 0.265 111 P C 0.754 178.054 177.300 0.000 0.000 1.167 111 P CA 0.447 63.547 63.100 0.000 0.000 0.760 111 P CB 0.315 32.015 31.700 0.001 0.000 0.783 112 R N 2.752 123.252 120.500 0.000 0.000 2.560 112 R HA 0.390 4.730 4.340 0.000 0.000 0.270 112 R C 0.147 176.448 176.300 0.001 0.000 1.074 112 R CA -0.249 55.852 56.100 0.000 0.000 1.140 112 R CB 1.003 31.304 30.300 0.001 0.000 1.073 112 R HN 0.426 nan 8.270 nan 0.000 0.527 113 K N 0.103 120.504 120.400 0.001 0.000 2.864 113 K HA 0.203 4.523 4.320 0.000 0.000 0.192 113 K C -1.456 175.144 176.600 0.001 0.000 1.576 113 K CA -0.429 55.859 56.287 0.001 0.000 1.283 113 K CB -0.980 31.520 32.500 0.001 0.000 1.778 113 K HN 0.530 nan 8.250 nan 0.000 0.611 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P CA 0.000 63.101 63.100 0.001 0.000 0.800 114 P CB 0.000 31.701 31.700 0.001 0.000 0.726