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 2qou_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 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 2 R N 0.743 121.227 120.500 -0.026 0.000 2.226 2 R HA -0.098 4.242 4.340 -0.000 0.000 0.246 2 R C 1.537 177.811 176.300 -0.042 0.000 1.161 2 R CA 1.810 57.891 56.100 -0.031 0.000 0.997 2 R CB -0.905 29.380 30.300 -0.025 0.000 0.870 2 R HN 1.052 nan 8.270 nan 0.000 0.465 3 I N -3.801 116.746 120.570 -0.038 0.000 4.497 3 I HA -0.467 3.703 4.170 -0.000 0.000 0.059 3 I C 0.596 176.683 176.117 -0.050 0.000 0.607 3 I CA 1.946 63.220 61.300 -0.044 0.000 0.958 3 I CB -1.075 36.893 38.000 -0.054 0.000 0.864 3 I HN 0.287 nan 8.210 nan 0.000 0.166 4 A N 0.964 123.743 122.820 -0.067 0.000 2.602 4 A HA 0.611 4.931 4.320 -0.000 0.000 0.238 4 A C 0.425 177.966 177.584 -0.072 0.000 0.863 4 A CA 0.903 52.896 52.037 -0.073 0.000 1.148 4 A CB 0.418 19.354 19.000 -0.107 0.000 1.227 4 A HN 1.948 nan 8.150 nan 0.000 0.460 5 G N 0.588 109.358 108.800 -0.049 0.000 3.383 5 G HA2 0.128 4.088 3.960 -0.000 0.000 0.685 5 G HA3 0.128 4.088 3.960 -0.000 0.000 0.685 5 G C 0.060 174.943 174.900 -0.029 0.000 1.104 5 G CA -0.456 44.627 45.100 -0.029 0.000 0.957 5 G HN 1.470 nan 8.290 nan 0.000 0.461 6 I N -0.223 120.337 120.570 -0.016 0.000 6.347 6 I HA -0.297 3.873 4.170 -0.000 0.000 0.126 6 I C 0.501 176.606 176.117 -0.020 0.000 1.576 6 I CA 1.522 62.818 61.300 -0.007 0.000 2.463 6 I CB -1.176 36.835 38.000 0.017 0.000 2.990 6 I HN 0.643 nan 8.210 nan 0.000 0.281 7 N N 2.834 121.510 118.700 -0.040 0.000 2.664 7 N HA 0.392 5.132 4.740 -0.000 0.000 0.287 7 N C -0.238 175.245 175.510 -0.045 0.000 1.869 7 N CA -0.500 52.516 53.050 -0.057 0.000 0.832 7 N CB 0.672 39.094 38.487 -0.107 0.000 1.293 7 N HN 0.459 nan 8.380 nan 0.000 0.498 8 I N -1.215 119.335 120.570 -0.034 0.000 2.316 8 I HA 0.510 4.680 4.170 -0.000 0.000 0.286 8 I C -2.363 173.731 176.117 -0.039 0.000 1.107 8 I CA -2.073 59.206 61.300 -0.036 0.000 1.219 8 I CB 0.138 38.116 38.000 -0.037 0.000 1.455 8 I HN -0.100 nan 8.210 nan 0.000 0.498 9 P HA 0.265 nan 4.420 nan 0.000 0.271 9 P C -0.967 176.306 177.300 -0.044 0.000 1.216 9 P CA 0.270 63.355 63.100 -0.025 0.000 0.771 9 P CB 1.382 33.077 31.700 -0.008 0.000 0.864 10 D N 0.883 121.242 120.400 -0.067 0.000 2.570 10 D HA 0.197 4.837 4.640 -0.000 0.000 0.244 10 D C 0.654 176.917 176.300 -0.063 0.000 1.178 10 D CA -0.303 53.612 54.000 -0.142 0.000 0.881 10 D CB 0.902 41.507 40.800 -0.325 0.000 1.453 10 D HN 0.488 nan 8.370 nan 0.000 0.447 11 H N -1.516 117.576 119.070 0.036 0.000 4.807 11 H HA -0.153 4.403 4.556 -0.000 0.000 0.103 11 H C 0.416 175.793 175.328 0.082 0.000 0.622 11 H CA 1.438 57.515 56.048 0.047 0.000 1.203 11 H CB -0.718 29.063 29.762 0.032 0.000 0.637 11 H HN 0.294 nan 8.280 nan 0.000 0.601 12 K N 1.265 121.779 120.400 0.188 0.000 2.488 12 K HA 0.370 4.690 4.320 -0.000 0.000 0.255 12 K C 0.738 177.504 176.600 0.277 0.000 1.036 12 K CA -0.396 55.990 56.287 0.165 0.000 0.990 12 K CB 0.519 33.063 32.500 0.074 0.000 1.304 12 K HN 0.421 nan 8.250 nan 0.000 0.505 13 H N -1.150 117.934 119.070 0.024 0.000 2.499 13 H HA 0.256 4.812 4.556 0.000 0.000 0.352 13 H C 1.033 176.364 175.328 0.006 0.000 1.237 13 H CA -0.509 55.548 56.048 0.015 0.000 1.343 13 H CB 1.440 31.209 29.762 0.011 0.000 1.578 13 H HN 0.672 nan 8.280 nan 0.000 0.577 14 A N 0.816 123.708 122.820 0.121 0.000 2.546 14 A HA -0.196 4.124 4.320 -0.000 0.000 0.190 14 A C 2.320 179.934 177.584 0.050 0.000 1.102 14 A CA 1.630 53.700 52.037 0.055 0.000 0.909 14 A CB -1.161 17.853 19.000 0.025 0.000 0.818 14 A HN 0.487 nan 8.150 nan 0.000 0.557 15 V N -0.024 119.913 119.914 0.039 0.000 2.370 15 V HA -0.291 3.829 4.120 -0.000 0.000 0.252 15 V C 2.409 178.521 176.094 0.029 0.000 1.068 15 V CA 2.285 64.600 62.300 0.024 0.000 1.061 15 V CB -0.600 31.233 31.823 0.017 0.000 0.656 15 V HN 0.550 nan 8.190 nan 0.000 0.455 16 I N -0.783 119.817 120.570 0.049 0.000 2.623 16 I HA -0.265 3.905 4.170 -0.000 0.000 0.261 16 I C 1.901 178.027 176.117 0.016 0.000 1.204 16 I CA 1.475 62.789 61.300 0.024 0.000 1.444 16 I CB -0.081 37.923 38.000 0.006 0.000 1.094 16 I HN 0.394 nan 8.210 nan 0.000 0.451 17 A N -0.980 121.858 122.820 0.029 0.000 2.340 17 A HA 0.163 4.483 4.320 -0.000 0.000 0.213 17 A C 1.692 179.282 177.584 0.010 0.000 1.299 17 A CA -0.318 51.731 52.037 0.021 0.000 0.994 17 A CB -0.232 18.786 19.000 0.030 0.000 1.132 17 A HN 0.328 nan 8.150 nan 0.000 0.519 18 L N 1.188 122.416 121.223 0.008 0.000 2.549 18 L HA -0.052 4.288 4.340 -0.000 0.000 0.229 18 L C 2.158 179.023 176.870 -0.009 0.000 1.158 18 L CA 1.903 56.740 54.840 -0.006 0.000 0.842 18 L CB -0.043 42.011 42.059 -0.007 0.000 0.952 18 L HN 0.515 nan 8.230 nan 0.000 0.452 19 T N -5.566 108.989 114.554 0.003 0.000 3.148 19 T HA 0.008 4.358 4.350 -0.000 0.000 0.253 19 T C 1.727 176.439 174.700 0.019 0.000 1.134 19 T CA 0.699 62.806 62.100 0.012 0.000 1.051 19 T CB -0.132 68.747 68.868 0.019 0.000 0.959 19 T HN 0.272 nan 8.240 nan 0.000 0.525 20 S N 1.056 116.761 115.700 0.008 0.000 2.488 20 S HA 0.107 4.577 4.470 -0.000 0.000 0.246 20 S C 0.826 175.416 174.600 -0.017 0.000 0.992 20 S CA 0.309 58.520 58.200 0.018 0.000 0.963 20 S CB -0.647 62.554 63.200 0.001 0.000 0.754 20 S HN 0.608 nan 8.310 nan 0.000 0.519 21 I N 1.833 122.364 120.570 -0.065 0.000 2.556 21 I HA -0.024 4.146 4.170 -0.000 0.000 0.284 21 I C 0.983 177.095 176.117 -0.009 0.000 1.114 21 I CA -0.074 61.127 61.300 -0.164 0.000 1.418 21 I CB 0.600 38.535 38.000 -0.109 0.000 1.394 21 I HN 0.287 nan 8.210 nan 0.000 0.552 22 Y N 4.473 124.785 120.300 0.020 0.000 2.556 22 Y HA -0.141 4.409 4.550 0.000 0.000 0.290 22 Y C 2.069 177.985 175.900 0.027 0.000 1.149 22 Y CA 0.074 58.185 58.100 0.018 0.000 1.329 22 Y CB -0.125 38.342 38.460 0.012 0.000 0.975 22 Y HN 0.769 nan 8.280 nan 0.000 0.561 23 G N -0.035 108.848 108.800 0.138 0.000 3.228 23 G HA2 0.289 4.249 3.960 -0.000 0.000 0.245 23 G HA3 0.289 4.249 3.960 -0.000 0.000 0.245 23 G C -0.234 174.745 174.900 0.131 0.000 1.051 23 G CA 0.239 45.412 45.100 0.123 0.000 0.809 23 G HN 0.109 nan 8.290 nan 0.000 0.531 24 V N -1.683 118.288 119.914 0.095 0.000 2.628 24 V HA 0.981 5.101 4.120 -0.000 0.000 0.306 24 V C 0.146 176.278 176.094 0.063 0.000 1.045 24 V CA -0.401 61.947 62.300 0.079 0.000 0.905 24 V CB 1.421 33.263 31.823 0.033 0.000 0.997 24 V HN 0.210 nan 8.190 nan 0.000 0.436 25 G N 1.894 110.728 108.800 0.057 0.000 2.714 25 G HA2 0.456 4.416 3.960 -0.000 0.000 0.292 25 G HA3 0.456 4.416 3.960 -0.000 0.000 0.292 25 G C 0.168 175.081 174.900 0.023 0.000 1.308 25 G CA -0.755 44.371 45.100 0.044 0.000 0.964 25 G HN 0.676 nan 8.290 nan 0.000 0.484 26 K N -0.448 119.963 120.400 0.020 0.000 2.066 26 K HA -0.195 4.125 4.320 -0.000 0.000 0.221 26 K C 2.571 179.171 176.600 0.001 0.000 1.056 26 K CA 2.545 58.838 56.287 0.010 0.000 0.950 26 K CB -0.868 31.639 32.500 0.012 0.000 0.726 26 K HN 0.550 nan 8.250 nan 0.000 0.456 27 T N 1.002 115.558 114.554 0.004 0.000 2.614 27 T HA -0.140 4.210 4.350 -0.000 0.000 0.263 27 T C 1.945 176.620 174.700 -0.041 0.000 1.055 27 T CA 1.102 63.197 62.100 -0.010 0.000 1.162 27 T CB -0.241 68.630 68.868 0.005 0.000 0.863 27 T HN 0.171 nan 8.240 nan 0.000 0.414 28 R N 1.276 121.747 120.500 -0.049 0.000 2.134 28 R HA -0.101 4.239 4.340 -0.000 0.000 0.248 28 R C 2.624 178.854 176.300 -0.116 0.000 1.143 28 R CA 1.884 57.904 56.100 -0.132 0.000 0.957 28 R CB -1.141 29.107 30.300 -0.087 0.000 0.867 28 R HN 0.362 nan 8.270 nan 0.000 0.441 29 S N 0.472 116.138 115.700 -0.058 0.000 2.383 29 S HA -0.048 4.422 4.470 -0.000 0.000 0.227 29 S C 1.691 176.266 174.600 -0.043 0.000 1.026 29 S CA 0.995 59.168 58.200 -0.045 0.000 0.981 29 S CB -0.040 63.149 63.200 -0.019 0.000 0.818 29 S HN 0.356 nan 8.310 nan 0.000 0.472 30 K N 0.992 121.370 120.400 -0.036 0.000 2.520 30 K HA 0.023 4.343 4.320 -0.000 0.000 0.197 30 K C 1.721 178.297 176.600 -0.041 0.000 1.043 30 K CA 0.841 57.111 56.287 -0.029 0.000 0.944 30 K CB -0.100 32.387 32.500 -0.021 0.000 0.770 30 K HN 0.364 nan 8.250 nan 0.000 0.480 31 A N 0.480 123.261 122.820 -0.065 0.000 2.055 31 A HA 0.099 4.419 4.320 -0.000 0.000 0.205 31 A C 1.814 179.353 177.584 -0.074 0.000 1.235 31 A CA -0.134 51.857 52.037 -0.076 0.000 0.822 31 A CB -0.104 18.828 19.000 -0.114 0.000 0.903 31 A HN 0.258 nan 8.150 nan 0.000 0.473 32 I N -0.134 120.388 120.570 -0.080 0.000 2.264 32 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 32 I C 1.792 177.882 176.117 -0.044 0.000 1.111 32 I CA 1.350 62.610 61.300 -0.066 0.000 1.382 32 I CB 0.048 38.011 38.000 -0.063 0.000 1.060 32 I HN 0.290 nan 8.210 nan 0.000 0.418 33 L N 0.079 121.281 121.223 -0.035 0.000 2.341 33 L HA 0.031 4.371 4.340 -0.000 0.000 0.214 33 L C 2.598 179.454 176.870 -0.024 0.000 1.115 33 L CA 0.754 55.579 54.840 -0.025 0.000 0.820 33 L CB -0.540 41.509 42.059 -0.016 0.000 0.944 33 L HN 0.255 nan 8.230 nan 0.000 0.452 34 A N 0.174 122.977 122.820 -0.028 0.000 1.903 34 A HA 0.096 4.416 4.320 -0.000 0.000 0.213 34 A C 2.254 179.822 177.584 -0.027 0.000 1.185 34 A CA 1.011 53.033 52.037 -0.025 0.000 0.628 34 A CB -0.397 18.588 19.000 -0.026 0.000 0.830 34 A HN 0.280 nan 8.150 nan 0.000 0.446 35 A N -1.076 121.723 122.820 -0.034 0.000 2.255 35 A HA 0.493 4.813 4.320 -0.000 0.000 0.206 35 A C 1.617 179.184 177.584 -0.027 0.000 1.193 35 A CA 1.430 53.447 52.037 -0.033 0.000 0.794 35 A CB -0.558 18.415 19.000 -0.045 0.000 0.794 35 A HN 0.933 nan 8.150 nan 0.000 0.481 36 A N -2.226 120.579 122.820 -0.025 0.000 1.852 36 A HA 0.531 4.851 4.320 -0.000 0.000 0.205 36 A C 1.325 178.899 177.584 -0.017 0.000 1.757 36 A CA 0.937 52.961 52.037 -0.021 0.000 1.088 36 A CB -0.086 18.900 19.000 -0.022 0.000 1.079 36 A HN 1.800 nan 8.150 nan 0.000 0.524 37 G N 0.085 108.874 108.800 -0.017 0.000 2.610 37 G HA2 0.129 4.089 3.960 -0.000 0.000 0.136 37 G HA3 0.129 4.089 3.960 -0.000 0.000 0.136 37 G C -0.729 174.162 174.900 -0.015 0.000 1.070 37 G CA -0.066 45.025 45.100 -0.015 0.000 0.812 37 G HN 0.521 nan 8.290 nan 0.000 0.495 38 I N 0.336 120.897 120.570 -0.015 0.000 2.533 38 I HA 0.704 4.874 4.170 -0.000 0.000 0.290 38 I C 0.836 176.945 176.117 -0.014 0.000 1.056 38 I CA -1.124 60.167 61.300 -0.015 0.000 1.057 38 I CB 1.260 39.251 38.000 -0.015 0.000 1.240 38 I HN 0.466 nan 8.210 nan 0.000 0.423 39 A N 5.201 128.012 122.820 -0.016 0.000 2.475 39 A HA 0.178 4.498 4.320 -0.000 0.000 0.239 39 A C 0.915 178.495 177.584 -0.007 0.000 1.087 39 A CA 0.194 52.222 52.037 -0.015 0.000 0.779 39 A CB 0.219 19.202 19.000 -0.027 0.000 1.036 39 A HN 0.817 nan 8.150 nan 0.000 0.506 40 E N -0.440 119.764 120.200 0.007 0.000 2.474 40 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 40 E C 0.372 177.014 176.600 0.071 0.000 1.039 40 E CA 0.612 57.033 56.400 0.035 0.000 0.881 40 E CB 0.213 29.938 29.700 0.042 0.000 0.970 40 E HN 0.868 nan 8.360 nan 0.000 0.486 41 D N 0.865 121.263 120.400 -0.003 0.000 2.323 41 D HA -0.066 4.574 4.640 -0.000 0.000 0.218 41 D C 1.044 177.172 176.300 -0.287 0.000 0.973 41 D CA 0.219 54.107 54.000 -0.185 0.000 0.890 41 D CB -0.228 40.423 40.800 -0.249 0.000 1.011 41 D HN -0.020 nan 8.370 nan 0.000 0.499 42 V N 0.872 120.704 119.914 -0.137 0.000 2.621 42 V HA -0.066 4.054 4.120 -0.000 0.000 0.300 42 V C 0.436 176.497 176.094 -0.054 0.000 1.031 42 V CA -0.473 61.769 62.300 -0.096 0.000 1.210 42 V CB -0.850 30.943 31.823 -0.050 0.000 0.864 42 V HN 0.002 nan 8.190 nan 0.000 0.477 43 K N 4.180 124.550 120.400 -0.049 0.000 2.419 43 K HA 0.127 4.447 4.320 -0.000 0.000 0.282 43 K C 1.077 177.682 176.600 0.010 0.000 1.056 43 K CA -0.092 56.206 56.287 0.019 0.000 1.035 43 K CB 0.691 33.216 32.500 0.042 0.000 0.921 43 K HN 0.726 nan 8.250 nan 0.000 0.472 44 I N 1.777 122.357 120.570 0.016 0.000 2.300 44 I HA -0.393 3.777 4.170 -0.000 0.000 0.252 44 I C 2.080 178.187 176.117 -0.017 0.000 1.119 44 I CA 1.513 62.811 61.300 -0.003 0.000 1.384 44 I CB -0.852 37.146 38.000 -0.004 0.000 1.062 44 I HN 0.541 nan 8.210 nan 0.000 0.426 45 S N 1.187 116.872 115.700 -0.024 0.000 2.399 45 S HA -0.202 4.268 4.470 -0.000 0.000 0.231 45 S C 1.772 176.359 174.600 -0.022 0.000 1.022 45 S CA 1.291 59.465 58.200 -0.044 0.000 0.983 45 S CB -0.620 62.528 63.200 -0.086 0.000 0.803 45 S HN 0.755 nan 8.310 nan 0.000 0.480 46 E N 0.752 120.948 120.200 -0.007 0.000 2.415 46 E HA 0.227 4.577 4.350 -0.000 0.000 0.197 46 E C 0.446 177.039 176.600 -0.011 0.000 1.007 46 E CA -0.363 56.034 56.400 -0.005 0.000 0.890 46 E CB -0.437 29.264 29.700 0.001 0.000 0.891 46 E HN 0.194 nan 8.360 nan 0.000 0.496 47 L N 2.770 123.985 121.223 -0.013 0.000 2.693 47 L HA -0.053 4.287 4.340 -0.000 0.000 0.292 47 L C 0.114 176.975 176.870 -0.014 0.000 1.243 47 L CA 0.736 55.567 54.840 -0.015 0.000 0.903 47 L CB -0.354 41.696 42.059 -0.015 0.000 1.160 47 L HN 0.254 nan 8.230 nan 0.000 0.496 48 S N 3.360 119.051 115.700 -0.014 0.000 2.587 48 S HA 0.001 4.471 4.470 -0.000 0.000 0.260 48 S C 0.948 175.540 174.600 -0.012 0.000 1.353 48 S CA -0.453 57.739 58.200 -0.012 0.000 0.995 48 S CB 0.931 64.123 63.200 -0.012 0.000 0.912 48 S HN 0.666 nan 8.310 nan 0.000 0.568 49 E N 1.501 121.694 120.200 -0.011 0.000 1.949 49 E HA -0.073 4.277 4.350 -0.000 0.000 0.205 49 E C 2.236 178.830 176.600 -0.012 0.000 0.957 49 E CA 1.667 58.060 56.400 -0.011 0.000 0.886 49 E CB -1.238 28.456 29.700 -0.009 0.000 0.824 49 E HN 0.686 nan 8.360 nan 0.000 0.555 50 G N -0.070 108.724 108.800 -0.011 0.000 2.597 50 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.222 50 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.222 50 G C 1.298 176.191 174.900 -0.012 0.000 1.135 50 G CA 1.393 46.487 45.100 -0.011 0.000 0.759 50 G HN 0.459 nan 8.290 nan 0.000 0.595 51 Q N -0.835 118.957 119.800 -0.012 0.000 2.561 51 Q HA 0.067 4.407 4.340 -0.000 0.000 0.217 51 Q C 1.763 177.754 176.000 -0.015 0.000 0.980 51 Q CA 0.429 56.224 55.803 -0.014 0.000 0.927 51 Q CB 0.039 28.769 28.738 -0.014 0.000 0.980 51 Q HN 0.586 nan 8.270 nan 0.000 0.525 52 I N -0.937 119.625 120.570 -0.015 0.000 4.607 52 I HA -0.010 4.160 4.170 -0.000 0.000 0.324 52 I C 0.705 176.812 176.117 -0.016 0.000 1.279 52 I CA 0.490 61.780 61.300 -0.016 0.000 1.286 52 I CB 0.753 38.743 38.000 -0.016 0.000 1.265 52 I HN -0.126 nan 8.210 nan 0.000 0.446 53 D N 0.171 120.562 120.400 -0.015 0.000 2.183 53 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 53 D C 2.076 178.367 176.300 -0.014 0.000 0.962 53 D CA 1.858 55.850 54.000 -0.014 0.000 0.849 53 D CB -0.522 40.271 40.800 -0.012 0.000 0.978 53 D HN 0.417 nan 8.370 nan 0.000 0.488 54 T N -0.359 114.187 114.554 -0.014 0.000 2.946 54 T HA -0.087 4.263 4.350 -0.000 0.000 0.271 54 T C 2.188 176.878 174.700 -0.016 0.000 1.104 54 T CA 0.561 62.653 62.100 -0.014 0.000 1.114 54 T CB -0.489 68.371 68.868 -0.013 0.000 0.867 54 T HN 0.119 nan 8.240 nan 0.000 0.513 55 L N 0.354 121.566 121.223 -0.018 0.000 1.948 55 L HA -0.011 4.329 4.340 -0.000 0.000 0.212 55 L C 3.194 180.051 176.870 -0.021 0.000 1.074 55 L CA 1.585 56.412 54.840 -0.021 0.000 0.753 55 L CB -0.674 41.372 42.059 -0.022 0.000 0.888 55 L HN 0.117 nan 8.230 nan 0.000 0.432 56 R N 0.383 120.871 120.500 -0.020 0.000 2.174 56 R HA -0.246 4.094 4.340 -0.000 0.000 0.253 56 R C 1.783 178.076 176.300 -0.012 0.000 1.165 56 R CA 2.017 58.107 56.100 -0.017 0.000 0.984 56 R CB -0.600 29.690 30.300 -0.017 0.000 0.873 56 R HN 0.432 nan 8.270 nan 0.000 0.456 57 D N 0.097 120.490 120.400 -0.012 0.000 2.191 57 D HA -0.197 4.443 4.640 -0.000 0.000 0.195 57 D C 0.729 177.026 176.300 -0.006 0.000 1.003 57 D CA 1.491 55.486 54.000 -0.008 0.000 0.867 57 D CB -0.015 40.779 40.800 -0.010 0.000 0.926 57 D HN 0.423 nan 8.370 nan 0.000 0.450 58 E N -0.576 119.617 120.200 -0.012 0.000 2.496 58 E HA 0.120 4.470 4.350 -0.000 0.000 0.200 58 E C 1.005 177.599 176.600 -0.010 0.000 1.016 58 E CA -0.174 56.218 56.400 -0.014 0.000 0.962 58 E CB 0.962 30.643 29.700 -0.033 0.000 1.071 58 E HN 0.050 nan 8.360 nan 0.000 0.457 59 V N 0.341 120.255 119.914 0.001 0.000 2.878 59 V HA 0.006 4.126 4.120 -0.000 0.000 0.250 59 V C 1.923 178.046 176.094 0.050 0.000 1.075 59 V CA 1.558 63.866 62.300 0.014 0.000 1.096 59 V CB 0.272 32.094 31.823 -0.001 0.000 0.724 59 V HN 0.351 nan 8.190 nan 0.000 0.467 60 A N -0.351 122.494 122.820 0.042 0.000 2.209 60 A HA -0.018 4.302 4.320 -0.000 0.000 0.212 60 A C 1.916 179.553 177.584 0.087 0.000 1.158 60 A CA 0.713 52.781 52.037 0.052 0.000 0.742 60 A CB -0.289 18.729 19.000 0.031 0.000 0.790 60 A HN 0.464 nan 8.150 nan 0.000 0.472 61 K N -0.960 119.507 120.400 0.112 0.000 2.288 61 K HA 0.095 4.415 4.320 -0.000 0.000 0.201 61 K C -0.628 176.209 176.600 0.395 0.000 1.048 61 K CA 0.499 56.892 56.287 0.177 0.000 0.956 61 K CB -0.247 32.321 32.500 0.113 0.000 0.746 61 K HN 0.408 nan 8.250 nan 0.000 0.461 62 F N 0.217 120.165 119.950 -0.003 0.000 2.539 62 F HA 0.229 4.756 4.527 -0.000 0.000 0.318 62 F C -0.019 175.781 175.800 -0.000 0.000 1.135 62 F CA -2.142 55.858 58.000 -0.000 0.000 0.915 62 F CB 1.306 40.306 39.000 0.000 0.000 1.176 62 F HN -0.418 nan 8.300 nan 0.000 0.440 63 V N 4.668 124.586 119.914 0.005 0.000 2.928 63 V HA 0.304 4.424 4.120 -0.000 0.000 0.307 63 V C -0.078 176.044 176.094 0.047 0.000 1.105 63 V CA 0.097 62.398 62.300 0.002 0.000 1.223 63 V CB 0.533 32.322 31.823 -0.056 0.000 0.930 63 V HN 0.587 nan 8.190 nan 0.000 0.499 64 V N 0.878 120.819 119.914 0.044 0.000 3.087 64 V HA 0.823 4.943 4.120 -0.000 0.000 0.306 64 V C -0.285 175.846 176.094 0.062 0.000 1.187 64 V CA -0.805 61.526 62.300 0.052 0.000 0.999 64 V CB 1.780 33.615 31.823 0.021 0.000 1.049 64 V HN 0.860 nan 8.190 nan 0.000 0.431 65 E N 2.224 122.500 120.200 0.126 0.000 3.180 65 E HA -0.298 4.052 4.350 -0.000 0.000 0.321 65 E C 1.344 178.063 176.600 0.199 0.000 1.452 65 E CA 1.635 58.209 56.400 0.290 0.000 1.710 65 E CB -1.810 27.983 29.700 0.155 0.000 1.867 65 E HN 1.580 nan 8.360 nan 0.000 0.513 66 G N 2.088 110.982 108.800 0.156 0.000 2.476 66 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 66 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 66 G C 0.987 175.913 174.900 0.044 0.000 1.164 66 G CA 2.005 47.153 45.100 0.080 0.000 0.768 66 G HN 0.635 nan 8.290 nan 0.000 0.560 67 D N 0.887 121.309 120.400 0.038 0.000 2.271 67 D HA -0.135 4.505 4.640 -0.000 0.000 0.207 67 D C 2.401 178.706 176.300 0.007 0.000 0.983 67 D CA 0.604 54.614 54.000 0.016 0.000 0.878 67 D CB -0.402 40.405 40.800 0.012 0.000 0.920 67 D HN 0.401 nan 8.370 nan 0.000 0.479 68 L N 1.138 122.373 121.223 0.021 0.000 1.913 68 L HA -0.185 4.155 4.340 -0.000 0.000 0.217 68 L C 2.939 179.805 176.870 -0.008 0.000 1.086 68 L CA 1.747 56.591 54.840 0.007 0.000 0.772 68 L CB -0.589 41.491 42.059 0.034 0.000 0.887 68 L HN -0.022 nan 8.230 nan 0.000 0.432 69 R N 0.182 120.680 120.500 -0.003 0.000 2.185 69 R HA -0.255 4.085 4.340 -0.000 0.000 0.247 69 R C 2.143 178.428 176.300 -0.024 0.000 1.159 69 R CA 1.547 57.634 56.100 -0.021 0.000 0.988 69 R CB -0.733 29.552 30.300 -0.025 0.000 0.871 69 R HN 0.258 nan 8.270 nan 0.000 0.458 70 R N 2.191 122.682 120.500 -0.014 0.000 2.177 70 R HA -0.201 4.139 4.340 -0.000 0.000 0.221 70 R C 2.041 178.328 176.300 -0.022 0.000 1.110 70 R CA 2.418 58.508 56.100 -0.015 0.000 0.875 70 R CB -0.546 29.750 30.300 -0.007 0.000 0.810 70 R HN 0.466 nan 8.270 nan 0.000 0.437 71 E N 0.159 120.345 120.200 -0.022 0.000 2.333 71 E HA -0.176 4.174 4.350 -0.000 0.000 0.200 71 E C 1.953 178.534 176.600 -0.031 0.000 1.010 71 E CA 1.688 58.072 56.400 -0.026 0.000 0.841 71 E CB -0.562 29.120 29.700 -0.030 0.000 0.757 71 E HN 0.569 nan 8.360 nan 0.000 0.508 72 I N 0.701 121.251 120.570 -0.034 0.000 2.286 72 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 72 I C 1.953 178.043 176.117 -0.045 0.000 1.104 72 I CA 1.057 62.333 61.300 -0.040 0.000 1.397 72 I CB -0.230 37.744 38.000 -0.043 0.000 1.072 72 I HN 0.075 nan 8.210 nan 0.000 0.417 73 S N 0.619 116.292 115.700 -0.045 0.000 2.383 73 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 73 S C 2.031 176.609 174.600 -0.037 0.000 1.030 73 S CA 1.256 59.426 58.200 -0.049 0.000 1.002 73 S CB -0.173 63.001 63.200 -0.042 0.000 0.829 73 S HN 0.293 nan 8.310 nan 0.000 0.467 74 M N 1.913 121.497 119.600 -0.028 0.000 2.082 74 M HA -0.108 4.372 4.480 -0.000 0.000 0.258 74 M C 2.393 178.682 176.300 -0.017 0.000 1.069 74 M CA 1.851 57.139 55.300 -0.020 0.000 1.102 74 M CB -2.116 30.473 32.600 -0.018 0.000 1.336 74 M HN 0.449 nan 8.290 nan 0.000 0.404 75 S N -0.197 115.492 115.700 -0.019 0.000 2.428 75 S HA 0.014 4.484 4.470 -0.000 0.000 0.230 75 S C 2.047 176.642 174.600 -0.009 0.000 1.014 75 S CA 0.674 58.867 58.200 -0.011 0.000 0.957 75 S CB -0.743 62.450 63.200 -0.012 0.000 0.784 75 S HN 0.430 nan 8.310 nan 0.000 0.499 76 I N 2.207 122.759 120.570 -0.030 0.000 2.072 76 I HA -0.207 3.963 4.170 -0.000 0.000 0.235 76 I C 2.721 178.829 176.117 -0.015 0.000 1.058 76 I CA 1.848 63.119 61.300 -0.048 0.000 1.320 76 I CB -0.368 37.564 38.000 -0.114 0.000 1.047 76 I HN 0.290 nan 8.210 nan 0.000 0.397 77 K N 1.280 121.666 120.400 -0.022 0.000 2.103 77 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 77 K C 2.295 178.898 176.600 0.005 0.000 1.048 77 K CA 1.391 57.674 56.287 -0.007 0.000 0.930 77 K CB -0.212 32.280 32.500 -0.013 0.000 0.716 77 K HN 0.073 nan 8.250 nan 0.000 0.444 78 R N 0.473 120.974 120.500 0.003 0.000 2.143 78 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 78 R C 2.152 178.461 176.300 0.016 0.000 1.126 78 R CA 2.454 58.558 56.100 0.007 0.000 0.927 78 R CB -0.571 29.732 30.300 0.005 0.000 0.860 78 R HN 0.403 nan 8.270 nan 0.000 0.433 79 L N -1.583 119.655 121.223 0.026 0.000 2.492 79 L HA 0.163 4.503 4.340 -0.000 0.000 0.223 79 L C 2.238 179.133 176.870 0.041 0.000 1.132 79 L CA 1.139 55.999 54.840 0.035 0.000 0.850 79 L CB -0.417 41.669 42.059 0.044 0.000 0.966 79 L HN 0.172 nan 8.230 nan 0.000 0.454 80 M N 0.964 120.591 119.600 0.045 0.000 2.349 80 M HA -0.098 4.382 4.480 -0.000 0.000 0.266 80 M C 1.509 177.825 176.300 0.026 0.000 1.076 80 M CA 1.813 57.142 55.300 0.048 0.000 1.126 80 M CB -0.068 32.563 32.600 0.052 0.000 1.392 80 M HN 0.581 nan 8.290 nan 0.000 0.440 81 D N -0.155 120.256 120.400 0.019 0.000 2.240 81 D HA -0.104 4.536 4.640 -0.000 0.000 0.206 81 D C 1.761 178.069 176.300 0.013 0.000 0.963 81 D CA 0.712 54.719 54.000 0.013 0.000 0.863 81 D CB -0.715 40.090 40.800 0.008 0.000 0.973 81 D HN 0.396 nan 8.370 nan 0.000 0.501 82 L N -0.008 121.225 121.223 0.016 0.000 2.187 82 L HA 0.088 4.428 4.340 -0.000 0.000 0.213 82 L C 1.456 178.337 176.870 0.019 0.000 1.100 82 L CA 1.117 55.968 54.840 0.017 0.000 0.765 82 L CB -0.804 41.267 42.059 0.019 0.000 0.904 82 L HN 0.439 nan 8.230 nan 0.000 0.437 83 G N 0.220 109.032 108.800 0.020 0.000 2.356 83 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.233 83 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.233 83 G C 0.005 174.925 174.900 0.032 0.000 1.105 83 G CA -0.207 44.905 45.100 0.021 0.000 0.861 83 G HN 0.456 nan 8.290 nan 0.000 0.493 84 C N -1.511 117.810 119.300 0.035 0.000 2.376 84 C HA 0.751 5.211 4.460 -0.000 0.000 0.335 84 C C 1.647 176.675 174.990 0.064 0.000 1.229 84 C CA -0.742 58.311 59.018 0.058 0.000 1.867 84 C CB 0.876 28.649 27.740 0.054 0.000 2.319 84 C HN 0.728 nan 8.230 nan 0.000 0.515 85 Y N 2.857 123.140 120.300 -0.028 0.000 2.096 85 Y HA -0.271 4.279 4.550 -0.000 0.000 0.276 85 Y C 2.617 178.466 175.900 -0.085 0.000 1.209 85 Y CA 2.780 60.852 58.100 -0.047 0.000 1.137 85 Y CB -0.313 38.122 38.460 -0.041 0.000 0.956 85 Y HN 0.832 nan 8.280 nan 0.000 0.506 86 R N -0.693 119.807 120.500 -0.001 0.000 2.132 86 R HA -0.244 4.096 4.340 -0.000 0.000 0.233 86 R C 2.589 178.697 176.300 -0.319 0.000 1.125 86 R CA 1.724 57.744 56.100 -0.133 0.000 0.914 86 R CB -1.453 28.852 30.300 0.008 0.000 0.845 86 R HN 0.532 nan 8.270 nan 0.000 0.431 87 G N 1.199 109.951 108.800 -0.081 0.000 2.421 87 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 87 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 87 G C 1.567 176.426 174.900 -0.067 0.000 1.171 87 G CA 0.610 45.747 45.100 0.063 0.000 0.775 87 G HN 0.134 nan 8.290 nan 0.000 0.543 88 L N -0.145 121.011 121.223 -0.112 0.000 2.089 88 L HA -0.137 4.203 4.340 -0.000 0.000 0.213 88 L C 3.048 179.789 176.870 -0.214 0.000 1.079 88 L CA 1.039 55.805 54.840 -0.124 0.000 0.758 88 L CB -0.404 41.592 42.059 -0.105 0.000 0.891 88 L HN 0.083 nan 8.230 nan 0.000 0.433 89 R N -0.854 119.400 120.500 -0.410 0.000 2.189 89 R HA -0.084 4.256 4.340 -0.000 0.000 0.218 89 R C 2.178 178.305 176.300 -0.289 0.000 1.074 89 R CA 0.835 56.663 56.100 -0.454 0.000 0.991 89 R CB -0.415 29.467 30.300 -0.696 0.000 0.883 89 R HN 0.523 nan 8.270 nan 0.000 0.457 90 H N 0.857 119.851 119.070 -0.126 0.000 2.284 90 H HA -0.084 4.472 4.556 -0.000 0.000 0.304 90 H C 2.089 177.378 175.328 -0.065 0.000 1.069 90 H CA 1.888 57.887 56.048 -0.081 0.000 1.327 90 H CB -0.129 29.595 29.762 -0.062 0.000 1.387 90 H HN 0.136 nan 8.280 nan 0.000 0.498 91 R N 1.050 121.597 120.500 0.079 0.000 2.159 91 R HA -0.066 4.274 4.340 -0.000 0.000 0.237 91 R C 1.943 178.242 176.300 -0.002 0.000 1.131 91 R CA 1.163 57.279 56.100 0.026 0.000 0.982 91 R CB -0.287 30.021 30.300 0.013 0.000 0.868 91 R HN 0.040 nan 8.270 nan 0.000 0.453 92 R N 0.041 120.524 120.500 -0.028 0.000 2.236 92 R HA 0.096 4.436 4.340 -0.000 0.000 0.208 92 R C 0.962 177.245 176.300 -0.028 0.000 1.036 92 R CA 0.993 57.071 56.100 -0.037 0.000 1.001 92 R CB -0.134 30.125 30.300 -0.067 0.000 0.896 92 R HN 0.660 nan 8.270 nan 0.000 0.464 93 G N 0.813 109.602 108.800 -0.019 0.000 2.143 93 G HA2 -0.245 3.716 3.960 -0.000 0.000 0.249 93 G HA3 -0.245 3.716 3.960 -0.000 0.000 0.249 93 G C 0.077 174.965 174.900 -0.020 0.000 0.981 93 G CA 0.085 45.181 45.100 -0.007 0.000 0.665 93 G HN 0.199 nan 8.290 nan 0.000 0.528 94 L N 1.253 122.444 121.223 -0.053 0.000 2.358 94 L HA 0.537 4.877 4.340 -0.000 0.000 0.268 94 L C -1.500 175.319 176.870 -0.085 0.000 1.032 94 L CA -2.596 52.207 54.840 -0.062 0.000 0.805 94 L CB 1.539 43.554 42.059 -0.075 0.000 1.253 94 L HN -0.099 nan 8.230 nan 0.000 0.452 95 P HA -0.037 nan 4.420 nan 0.000 0.267 95 P C 0.252 177.490 177.300 -0.104 0.000 1.200 95 P CA 0.013 63.085 63.100 -0.046 0.000 0.772 95 P CB 1.026 32.723 31.700 -0.005 0.000 0.855 96 V N 2.760 122.617 119.914 -0.095 0.000 2.922 96 V HA 0.099 4.219 4.120 -0.000 0.000 0.242 96 V C 1.904 178.011 176.094 0.020 0.000 1.094 96 V CA 1.032 63.250 62.300 -0.136 0.000 1.106 96 V CB -1.087 30.626 31.823 -0.184 0.000 0.799 96 V HN 0.344 nan 8.190 nan 0.000 0.474 97 R N 1.774 122.293 120.500 0.033 0.000 2.526 97 R HA 0.347 4.687 4.340 -0.000 0.000 0.223 97 R C 1.075 177.416 176.300 0.067 0.000 1.250 97 R CA 0.569 56.701 56.100 0.053 0.000 1.227 97 R CB -0.853 29.470 30.300 0.037 0.000 1.109 97 R HN 0.611 nan 8.270 nan 0.000 0.499 98 G N 1.270 110.138 108.800 0.113 0.000 2.330 98 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.239 98 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.239 98 G C -0.446 174.491 174.900 0.062 0.000 0.818 98 G CA -0.116 45.053 45.100 0.115 0.000 1.189 98 G HN 0.313 nan 8.290 nan 0.000 0.337 99 Q N -0.523 119.309 119.800 0.055 0.000 2.699 99 Q HA 0.696 5.036 4.340 -0.000 0.000 0.240 99 Q C 0.967 176.986 176.000 0.032 0.000 1.033 99 Q CA -0.765 55.058 55.803 0.033 0.000 0.938 99 Q CB 0.709 29.462 28.738 0.024 0.000 1.312 99 Q HN 0.705 nan 8.270 nan 0.000 0.507 100 R N -0.117 120.396 120.500 0.021 0.000 2.593 100 R HA 0.182 4.522 4.340 -0.000 0.000 0.282 100 R C 0.323 176.632 176.300 0.016 0.000 1.300 100 R CA 0.172 56.283 56.100 0.018 0.000 1.221 100 R CB -0.296 30.012 30.300 0.013 0.000 1.157 100 R HN 0.641 nan 8.270 nan 0.000 0.555 101 T N 0.453 115.019 114.554 0.021 0.000 3.139 101 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 101 T C 1.080 175.786 174.700 0.011 0.000 1.164 101 T CA 1.163 63.272 62.100 0.015 0.000 1.075 101 T CB -0.043 68.836 68.868 0.018 0.000 0.904 101 T HN 0.731 nan 8.240 nan 0.000 0.540 102 K N 1.316 121.723 120.400 0.012 0.000 1.992 102 K HA 0.085 4.405 4.320 -0.000 0.000 0.210 102 K C 1.024 177.628 176.600 0.006 0.000 1.036 102 K CA 0.892 57.184 56.287 0.009 0.000 0.946 102 K CB -0.732 31.773 32.500 0.008 0.000 0.742 102 K HN 0.397 nan 8.250 nan 0.000 0.442 103 T N -0.047 114.511 114.554 0.006 0.000 2.823 103 T HA 0.408 4.758 4.350 -0.000 0.000 0.279 103 T C -0.854 173.849 174.700 0.005 0.000 0.998 103 T CA -1.074 61.029 62.100 0.005 0.000 0.994 103 T CB 0.937 69.807 68.868 0.004 0.000 0.960 103 T HN 0.380 nan 8.240 nan 0.000 0.448 104 N N 0.486 119.189 118.700 0.004 0.000 3.734 104 N HA 0.008 4.748 4.740 -0.000 0.000 0.293 104 N C 0.105 175.617 175.510 0.005 0.000 2.048 104 N CA 0.947 54.000 53.050 0.004 0.000 2.515 104 N CB -1.140 37.350 38.487 0.005 0.000 0.580 104 N HN 1.407 nan 8.380 nan 0.000 0.627 105 A N 1.963 124.785 122.820 0.004 0.000 2.383 105 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 105 A C 1.188 178.774 177.584 0.002 0.000 2.814 105 A CA -0.208 51.831 52.037 0.004 0.000 1.533 105 A CB 0.155 19.157 19.000 0.003 0.000 0.389 105 A HN 0.346 nan 8.150 nan 0.000 0.541 106 R N 0.605 121.106 120.500 0.002 0.000 2.417 106 R HA -0.051 4.289 4.340 -0.000 0.000 0.220 106 R C 1.300 177.600 176.300 0.001 0.000 1.128 106 R CA 1.645 57.746 56.100 0.001 0.000 1.048 106 R CB -1.242 29.058 30.300 0.001 0.000 0.835 106 R HN 0.536 nan 8.270 nan 0.000 0.483 107 T N -0.049 114.506 114.554 0.002 0.000 2.953 107 T HA -0.008 4.342 4.350 -0.000 0.000 0.247 107 T C 1.745 176.447 174.700 0.004 0.000 1.029 107 T CA 0.690 62.791 62.100 0.003 0.000 1.144 107 T CB 0.022 68.893 68.868 0.005 0.000 0.870 107 T HN 0.070 nan 8.240 nan 0.000 0.446 108 R N 2.013 122.516 120.500 0.005 0.000 2.276 108 R HA 0.084 4.424 4.340 -0.000 0.000 0.203 108 R C 0.962 177.265 176.300 0.004 0.000 1.017 108 R CA 0.869 56.973 56.100 0.007 0.000 1.010 108 R CB -0.043 30.260 30.300 0.005 0.000 0.900 108 R HN 0.539 nan 8.270 nan 0.000 0.469 109 K N -3.142 117.258 120.400 0.001 0.000 1.728 109 K HA 0.582 4.902 4.320 -0.000 0.000 0.279 109 K C 0.243 176.842 176.600 -0.002 0.000 0.920 109 K CA -0.680 55.606 56.287 -0.001 0.000 0.809 109 K CB -0.096 32.403 32.500 -0.003 0.000 2.860 109 K HN -0.044 nan 8.250 nan 0.000 1.027 110 G N 0.409 109.207 108.800 -0.003 0.000 2.705 110 G HA2 0.532 4.492 3.960 -0.000 0.000 0.299 110 G HA3 0.532 4.492 3.960 -0.000 0.000 0.299 110 G C -2.483 172.416 174.900 -0.002 0.000 1.315 110 G CA -1.653 43.446 45.100 -0.003 0.000 1.045 110 G HN 0.448 nan 8.290 nan 0.000 0.517 111 P HA 0.152 nan 4.420 nan 0.000 0.288 111 P C -0.535 176.764 177.300 -0.001 0.000 1.291 111 P CA -0.416 62.683 63.100 -0.002 0.000 0.766 111 P CB 0.786 32.485 31.700 -0.002 0.000 1.242 112 R N 0.310 120.810 120.500 -0.001 0.000 2.347 112 R HA 0.162 4.502 4.340 -0.000 0.000 0.304 112 R C 0.830 177.130 176.300 -0.001 0.000 1.072 112 R CA -0.151 55.948 56.100 -0.001 0.000 0.980 112 R CB 0.260 30.560 30.300 -0.000 0.000 0.986 112 R HN 0.409 nan 8.270 nan 0.000 0.448 113 K N 5.902 126.302 120.400 -0.001 0.000 2.264 113 K HA 0.198 4.518 4.320 -0.000 0.000 0.277 113 K C -1.473 175.127 176.600 -0.001 0.000 1.067 113 K CA -1.301 54.986 56.287 -0.001 0.000 0.900 113 K CB 0.742 33.241 32.500 -0.001 0.000 1.124 113 K HN 0.476 nan 8.250 nan 0.000 0.469 114 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