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 2z4k_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 0.000 177.572 177.584 -0.021 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 R N -0.083 120.402 120.500 -0.025 0.000 2.094 2 R HA -0.083 4.257 4.340 -0.000 0.000 0.239 2 R C 1.448 177.719 176.300 -0.048 0.000 1.137 2 R CA 2.546 58.622 56.100 -0.041 0.000 0.943 2 R CB -0.922 29.358 30.300 -0.034 0.000 0.850 2 R HN 1.026 nan 8.270 nan 0.000 0.433 3 I N -3.606 116.945 120.570 -0.032 0.000 4.817 3 I HA -0.506 3.663 4.170 -0.000 0.000 0.041 3 I C 1.336 177.432 176.117 -0.035 0.000 0.632 3 I CA 2.030 63.313 61.300 -0.028 0.000 0.510 3 I CB -1.343 36.639 38.000 -0.030 0.000 0.512 3 I HN 0.310 nan 8.210 nan 0.000 0.153 4 A N 0.428 123.214 122.820 -0.057 0.000 2.192 4 A HA 0.662 4.982 4.320 -0.000 0.000 0.208 4 A C 0.857 178.393 177.584 -0.080 0.000 1.220 4 A CA 1.140 53.139 52.037 -0.063 0.000 0.900 4 A CB 0.894 19.848 19.000 -0.077 0.000 0.937 4 A HN 1.684 nan 8.150 nan 0.000 0.487 5 G N -0.952 107.788 108.800 -0.101 0.000 2.088 5 G HA2 0.412 4.372 3.960 -0.000 0.000 0.222 5 G HA3 0.412 4.372 3.960 -0.000 0.000 0.222 5 G C 0.212 175.032 174.900 -0.133 0.000 1.690 5 G CA -0.253 44.788 45.100 -0.099 0.000 0.923 5 G HN 0.665 nan 8.290 nan 0.000 0.730 6 I N -0.359 120.159 120.570 -0.087 0.000 4.764 6 I HA -0.385 3.785 4.170 -0.000 0.000 0.043 6 I C 1.346 177.406 176.117 -0.094 0.000 0.630 6 I CA 1.888 63.141 61.300 -0.079 0.000 0.615 6 I CB -1.265 36.688 38.000 -0.078 0.000 0.591 6 I HN 0.750 nan 8.210 nan 0.000 0.155 7 N N 3.586 122.187 118.700 -0.165 0.000 2.068 7 N HA 0.095 4.835 4.740 -0.000 0.000 0.290 7 N C -0.199 175.262 175.510 -0.082 0.000 1.372 7 N CA 0.662 53.620 53.050 -0.154 0.000 0.863 7 N CB -0.172 38.162 38.487 -0.254 0.000 1.174 7 N HN 0.475 nan 8.380 nan 0.000 0.494 8 I N -0.153 120.390 120.570 -0.045 0.000 2.859 8 I HA 0.371 4.541 4.170 -0.000 0.000 0.296 8 I C -2.417 173.701 176.117 0.002 0.000 1.300 8 I CA -2.282 59.008 61.300 -0.018 0.000 1.020 8 I CB 0.763 38.758 38.000 -0.009 0.000 1.823 8 I HN 0.165 nan 8.210 nan 0.000 0.599 9 P HA 0.248 nan 4.420 nan 0.000 0.271 9 P C -0.925 176.411 177.300 0.061 0.000 1.216 9 P CA 0.416 63.531 63.100 0.025 0.000 0.771 9 P CB 1.299 33.011 31.700 0.021 0.000 0.864 10 D N 1.238 121.701 120.400 0.105 0.000 2.661 10 D HA 0.224 4.864 4.640 -0.000 0.000 0.228 10 D C 0.361 176.894 176.300 0.389 0.000 1.183 10 D CA -0.197 53.946 54.000 0.238 0.000 0.844 10 D CB 1.438 42.437 40.800 0.331 0.000 1.555 10 D HN 0.500 nan 8.370 nan 0.000 0.453 11 H N -0.841 118.241 119.070 0.020 0.000 4.823 11 H HA -0.164 4.392 4.556 -0.000 0.000 0.064 11 H C 0.155 175.507 175.328 0.040 0.000 0.599 11 H CA 1.596 57.660 56.048 0.026 0.000 0.956 11 H CB -1.045 28.724 29.762 0.011 0.000 0.432 11 H HN 0.234 nan 8.280 nan 0.000 0.798 12 K N 3.106 123.602 120.400 0.159 0.000 2.527 12 K HA 0.017 4.337 4.320 -0.000 0.000 0.278 12 K C 0.147 176.822 176.600 0.126 0.000 0.981 12 K CA 0.432 56.752 56.287 0.056 0.000 1.009 12 K CB -0.211 32.297 32.500 0.015 0.000 0.895 12 K HN 0.555 nan 8.250 nan 0.000 0.493 13 H N 0.136 119.228 119.070 0.037 0.000 3.058 13 H HA -0.121 4.435 4.556 -0.000 0.000 0.347 13 H C 1.472 176.815 175.328 0.024 0.000 1.087 13 H CA 0.049 56.112 56.048 0.025 0.000 1.375 13 H CB 0.546 30.320 29.762 0.021 0.000 1.312 13 H HN 0.759 nan 8.280 nan 0.000 0.607 14 A N 3.350 126.254 122.820 0.141 0.000 1.917 14 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 14 A C 2.394 180.023 177.584 0.076 0.000 1.182 14 A CA 2.209 54.294 52.037 0.079 0.000 0.633 14 A CB -0.881 18.145 19.000 0.043 0.000 0.819 14 A HN 0.534 nan 8.150 nan 0.000 0.448 15 V N -0.196 119.772 119.914 0.091 0.000 2.229 15 V HA -0.244 3.876 4.120 -0.000 0.000 0.243 15 V C 2.366 178.503 176.094 0.071 0.000 1.042 15 V CA 1.755 64.100 62.300 0.075 0.000 1.000 15 V CB -1.100 30.770 31.823 0.079 0.000 0.637 15 V HN 0.594 nan 8.190 nan 0.000 0.446 16 I N 0.595 121.214 120.570 0.081 0.000 2.423 16 I HA -0.244 3.926 4.170 -0.000 0.000 0.254 16 I C 2.363 178.504 176.117 0.040 0.000 1.151 16 I CA 1.598 62.926 61.300 0.046 0.000 1.421 16 I CB -0.266 37.739 38.000 0.008 0.000 1.079 16 I HN 0.337 nan 8.210 nan 0.000 0.431 17 A N 0.527 123.378 122.820 0.051 0.000 1.903 17 A HA -0.041 4.279 4.320 -0.000 0.000 0.213 17 A C 2.161 179.766 177.584 0.035 0.000 1.185 17 A CA 0.797 52.860 52.037 0.042 0.000 0.628 17 A CB -0.716 18.316 19.000 0.053 0.000 0.830 17 A HN 0.457 nan 8.150 nan 0.000 0.446 18 L N 0.500 121.747 121.223 0.040 0.000 2.127 18 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 18 L C 2.933 179.827 176.870 0.040 0.000 1.089 18 L CA 1.791 56.652 54.840 0.035 0.000 0.757 18 L CB -0.683 41.400 42.059 0.041 0.000 0.899 18 L HN 0.671 nan 8.230 nan 0.000 0.434 19 T N -4.572 110.011 114.554 0.048 0.000 2.897 19 T HA -0.162 4.188 4.350 -0.000 0.000 0.271 19 T C 1.902 176.641 174.700 0.065 0.000 1.084 19 T CA 1.389 63.523 62.100 0.058 0.000 1.123 19 T CB -0.383 68.517 68.868 0.053 0.000 0.865 19 T HN 0.252 nan 8.240 nan 0.000 0.496 20 S N 1.375 117.106 115.700 0.052 0.000 2.400 20 S HA 0.104 4.574 4.470 -0.000 0.000 0.232 20 S C 0.939 175.577 174.600 0.064 0.000 1.025 20 S CA 0.392 58.630 58.200 0.063 0.000 0.993 20 S CB -0.687 62.529 63.200 0.026 0.000 0.808 20 S HN 0.605 nan 8.310 nan 0.000 0.478 21 I N 2.642 123.215 120.570 0.005 0.000 2.845 21 I HA -0.126 4.044 4.170 -0.000 0.000 0.290 21 I C -0.094 176.075 176.117 0.088 0.000 1.202 21 I CA 0.231 61.502 61.300 -0.049 0.000 1.406 21 I CB -0.146 37.838 38.000 -0.027 0.000 1.383 21 I HN 0.302 nan 8.210 nan 0.000 0.549 22 Y N 6.478 126.764 120.300 -0.024 0.000 2.644 22 Y HA 0.080 4.630 4.550 -0.000 0.000 0.356 22 Y C 1.483 177.343 175.900 -0.067 0.000 1.302 22 Y CA -0.302 57.776 58.100 -0.038 0.000 1.885 22 Y CB -0.403 38.033 38.460 -0.041 0.000 1.597 22 Y HN 0.956 nan 8.280 nan 0.000 0.433 23 G N 1.079 109.934 108.800 0.092 0.000 2.507 23 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.205 23 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.205 23 G C -0.667 174.245 174.900 0.020 0.000 0.996 23 G CA -0.194 44.893 45.100 -0.022 0.000 0.776 23 G HN 0.641 nan 8.290 nan 0.000 0.532 24 V N -1.431 118.535 119.914 0.087 0.000 2.760 24 V HA 1.013 5.133 4.120 -0.000 0.000 0.309 24 V C 0.360 176.520 176.094 0.109 0.000 1.077 24 V CA 0.042 62.426 62.300 0.140 0.000 0.910 24 V CB 1.527 33.432 31.823 0.137 0.000 1.008 24 V HN 1.119 nan 8.190 nan 0.000 0.424 25 G N 2.358 111.225 108.800 0.112 0.000 3.016 25 G HA2 0.476 4.436 3.960 -0.000 0.000 0.270 25 G HA3 0.476 4.436 3.960 -0.000 0.000 0.270 25 G C 0.249 175.189 174.900 0.066 0.000 1.352 25 G CA -0.765 44.382 45.100 0.079 0.000 1.060 25 G HN 0.645 nan 8.290 nan 0.000 0.538 26 K N -0.551 119.880 120.400 0.052 0.000 2.228 26 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 26 K C 2.487 179.110 176.600 0.039 0.000 1.045 26 K CA 1.860 58.172 56.287 0.043 0.000 0.931 26 K CB -0.616 31.905 32.500 0.036 0.000 0.727 26 K HN 0.466 nan 8.250 nan 0.000 0.458 27 T N 0.422 114.999 114.554 0.039 0.000 2.735 27 T HA -0.038 4.312 4.350 -0.000 0.000 0.256 27 T C 1.934 176.647 174.700 0.022 0.000 1.042 27 T CA 0.566 62.681 62.100 0.025 0.000 1.147 27 T CB 0.000 68.879 68.868 0.018 0.000 0.865 27 T HN 0.094 nan 8.240 nan 0.000 0.421 28 R N 1.057 121.584 120.500 0.045 0.000 2.148 28 R HA 0.064 4.404 4.340 -0.000 0.000 0.227 28 R C 2.698 179.036 176.300 0.063 0.000 1.103 28 R CA 0.958 57.090 56.100 0.053 0.000 0.983 28 R CB -0.604 29.786 30.300 0.150 0.000 0.874 28 R HN 0.373 nan 8.270 nan 0.000 0.451 29 S N 0.222 115.960 115.700 0.063 0.000 2.406 29 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 29 S C 1.879 176.504 174.600 0.041 0.000 1.030 29 S CA 0.990 59.224 58.200 0.056 0.000 0.958 29 S CB 0.076 63.311 63.200 0.058 0.000 0.811 29 S HN 0.306 nan 8.310 nan 0.000 0.489 30 K N 0.255 120.675 120.400 0.035 0.000 2.228 30 K HA 0.171 4.491 4.320 -0.000 0.000 0.202 30 K C 1.980 178.589 176.600 0.016 0.000 1.051 30 K CA 0.905 57.208 56.287 0.026 0.000 0.960 30 K CB -0.337 32.178 32.500 0.025 0.000 0.743 30 K HN 0.394 nan 8.250 nan 0.000 0.458 31 A N 1.411 124.238 122.820 0.011 0.000 1.903 31 A HA -0.034 4.286 4.320 -0.000 0.000 0.213 31 A C 2.021 179.607 177.584 0.003 0.000 1.185 31 A CA 0.758 52.795 52.037 0.000 0.000 0.628 31 A CB -0.464 18.528 19.000 -0.013 0.000 0.830 31 A HN 0.439 nan 8.150 nan 0.000 0.446 32 I N -0.310 120.267 120.570 0.012 0.000 2.335 32 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 32 I C 2.149 178.274 176.117 0.014 0.000 1.129 32 I CA 1.138 62.448 61.300 0.016 0.000 1.402 32 I CB -0.071 37.949 38.000 0.033 0.000 1.069 32 I HN 0.351 nan 8.210 nan 0.000 0.424 33 L N 0.716 121.948 121.223 0.015 0.000 1.955 33 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 33 L C 2.856 179.728 176.870 0.005 0.000 1.072 33 L CA 1.725 56.572 54.840 0.011 0.000 0.755 33 L CB -0.934 41.132 42.059 0.012 0.000 0.888 33 L HN 0.305 nan 8.230 nan 0.000 0.432 34 A N -0.322 122.499 122.820 0.002 0.000 1.940 34 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 34 A C 2.460 180.043 177.584 -0.002 0.000 1.176 34 A CA 1.849 53.885 52.037 -0.002 0.000 0.631 34 A CB -0.788 18.210 19.000 -0.003 0.000 0.814 34 A HN 0.473 nan 8.150 nan 0.000 0.446 35 A N -0.351 122.468 122.820 -0.001 0.000 1.902 35 A HA 0.186 4.506 4.320 -0.000 0.000 0.217 35 A C 2.455 180.039 177.584 0.000 0.000 1.181 35 A CA 2.050 54.085 52.037 -0.002 0.000 0.623 35 A CB -0.845 18.153 19.000 -0.004 0.000 0.818 35 A HN 1.031 nan 8.150 nan 0.000 0.443 36 A N -2.000 120.822 122.820 0.003 0.000 1.970 36 A HA 0.402 4.722 4.320 -0.000 0.000 0.216 36 A C 1.698 179.283 177.584 0.001 0.000 1.170 36 A CA 1.539 53.578 52.037 0.004 0.000 0.645 36 A CB -0.585 18.420 19.000 0.008 0.000 0.816 36 A HN 1.934 nan 8.150 nan 0.000 0.447 37 G N -1.039 107.761 108.800 0.000 0.000 2.337 37 G HA2 0.004 3.964 3.960 -0.000 0.000 0.134 37 G HA3 0.004 3.964 3.960 -0.000 0.000 0.134 37 G C -0.460 174.439 174.900 -0.003 0.000 1.052 37 G CA -0.078 45.020 45.100 -0.002 0.000 0.737 37 G HN 0.319 nan 8.290 nan 0.000 0.485 38 I N -0.060 120.508 120.570 -0.002 0.000 2.730 38 I HA 0.806 4.976 4.170 -0.000 0.000 0.298 38 I C 0.845 176.957 176.117 -0.008 0.000 1.089 38 I CA -0.840 60.457 61.300 -0.004 0.000 1.041 38 I CB 1.330 39.331 38.000 0.001 0.000 1.235 38 I HN 0.295 nan 8.210 nan 0.000 0.423 39 A N 4.474 127.285 122.820 -0.015 0.000 2.296 39 A HA 0.420 4.740 4.320 -0.000 0.000 0.276 39 A C 0.968 178.537 177.584 -0.025 0.000 1.356 39 A CA 0.149 52.171 52.037 -0.025 0.000 0.825 39 A CB 0.461 19.438 19.000 -0.039 0.000 1.308 39 A HN 0.782 nan 8.150 nan 0.000 0.515 40 E N -0.950 119.223 120.200 -0.044 0.000 2.228 40 E HA -0.033 4.317 4.350 -0.000 0.000 0.197 40 E C 0.950 177.478 176.600 -0.120 0.000 0.909 40 E CA 0.540 56.917 56.400 -0.038 0.000 0.911 40 E CB -0.385 29.302 29.700 -0.023 0.000 0.887 40 E HN 0.641 nan 8.360 nan 0.000 0.481 41 D N 1.971 122.224 120.400 -0.246 0.000 2.218 41 D HA -0.079 4.561 4.640 -0.000 0.000 0.204 41 D C 1.074 177.192 176.300 -0.303 0.000 0.976 41 D CA 0.502 54.182 54.000 -0.533 0.000 0.853 41 D CB -0.387 40.190 40.800 -0.371 0.000 0.939 41 D HN 0.063 nan 8.370 nan 0.000 0.481 42 V N -0.021 119.815 119.914 -0.129 0.000 2.681 42 V HA -0.069 4.051 4.120 -0.000 0.000 0.306 42 V C 0.162 176.258 176.094 0.005 0.000 1.077 42 V CA -0.479 61.791 62.300 -0.051 0.000 1.224 42 V CB -0.160 31.645 31.823 -0.030 0.000 0.879 42 V HN -0.125 nan 8.190 nan 0.000 0.494 43 K N 5.314 125.726 120.400 0.019 0.000 2.273 43 K HA 0.417 4.737 4.320 -0.000 0.000 0.287 43 K C 0.822 177.437 176.600 0.025 0.000 1.089 43 K CA -0.287 56.029 56.287 0.049 0.000 0.909 43 K CB 0.669 33.181 32.500 0.020 0.000 1.123 43 K HN 0.713 nan 8.250 nan 0.000 0.473 44 I N 0.226 120.822 120.570 0.043 0.000 2.290 44 I HA -0.402 3.768 4.170 -0.000 0.000 0.253 44 I C 1.646 177.774 176.117 0.018 0.000 1.112 44 I CA 1.661 62.978 61.300 0.030 0.000 1.377 44 I CB -1.448 36.576 38.000 0.039 0.000 1.060 44 I HN 0.546 nan 8.210 nan 0.000 0.428 45 S N 1.806 117.515 115.700 0.015 0.000 2.357 45 S HA -0.187 4.283 4.470 -0.000 0.000 0.221 45 S C 1.807 176.385 174.600 -0.037 0.000 1.031 45 S CA 0.944 59.139 58.200 -0.008 0.000 0.982 45 S CB -0.854 62.322 63.200 -0.041 0.000 0.853 45 S HN 0.745 nan 8.310 nan 0.000 0.458 46 E N 1.738 121.908 120.200 -0.050 0.000 2.358 46 E HA 0.152 4.502 4.350 -0.000 0.000 0.195 46 E C 0.452 177.036 176.600 -0.026 0.000 1.010 46 E CA -0.059 56.312 56.400 -0.047 0.000 0.856 46 E CB -0.802 28.866 29.700 -0.053 0.000 0.795 46 E HN 0.510 nan 8.360 nan 0.000 0.504 47 L N 2.416 123.629 121.223 -0.016 0.000 2.578 47 L HA -0.014 4.326 4.340 -0.000 0.000 0.279 47 L C 0.309 177.173 176.870 -0.010 0.000 1.227 47 L CA -0.100 54.734 54.840 -0.010 0.000 0.900 47 L CB 0.268 42.325 42.059 -0.003 0.000 1.144 47 L HN 0.165 nan 8.230 nan 0.000 0.496 48 S N 1.856 117.550 115.700 -0.010 0.000 2.612 48 S HA -0.045 4.425 4.470 -0.000 0.000 0.253 48 S C 0.937 175.534 174.600 -0.006 0.000 1.346 48 S CA -0.558 57.637 58.200 -0.008 0.000 0.976 48 S CB 0.978 64.173 63.200 -0.008 0.000 0.949 48 S HN 0.717 nan 8.310 nan 0.000 0.584 49 E N 1.589 121.786 120.200 -0.005 0.000 2.002 49 E HA -0.149 4.201 4.350 -0.000 0.000 0.205 49 E C 2.220 178.818 176.600 -0.003 0.000 1.020 49 E CA 2.027 58.425 56.400 -0.003 0.000 0.856 49 E CB -1.297 28.401 29.700 -0.003 0.000 0.788 49 E HN 0.725 nan 8.360 nan 0.000 0.477 50 G N 0.030 108.828 108.800 -0.003 0.000 2.550 50 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.222 50 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.222 50 G C 1.225 176.124 174.900 -0.002 0.000 1.113 50 G CA 1.210 46.309 45.100 -0.002 0.000 0.748 50 G HN 0.460 nan 8.290 nan 0.000 0.585 51 Q N -0.908 118.890 119.800 -0.002 0.000 2.491 51 Q HA 0.222 4.562 4.340 -0.000 0.000 0.214 51 Q C 1.439 177.439 176.000 0.001 0.000 0.970 51 Q CA 0.223 56.025 55.803 -0.002 0.000 0.960 51 Q CB 0.169 28.904 28.738 -0.004 0.000 0.996 51 Q HN 0.591 nan 8.270 nan 0.000 0.524 52 I N -1.188 119.382 120.570 0.001 0.000 4.864 52 I HA -0.002 4.168 4.170 -0.000 0.000 0.337 52 I C 0.529 176.647 176.117 0.002 0.000 1.283 52 I CA 0.352 61.653 61.300 0.002 0.000 1.350 52 I CB 0.812 38.813 38.000 0.001 0.000 1.412 52 I HN -0.135 nan 8.210 nan 0.000 0.487 53 D N 0.528 120.929 120.400 0.001 0.000 2.077 53 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 53 D C 2.215 178.517 176.300 0.003 0.000 0.986 53 D CA 2.388 56.388 54.000 0.001 0.000 0.829 53 D CB -0.872 39.928 40.800 0.000 0.000 0.983 53 D HN 0.435 nan 8.370 nan 0.000 0.453 54 T N -0.233 114.323 114.554 0.004 0.000 2.778 54 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 54 T C 2.217 176.923 174.700 0.009 0.000 1.050 54 T CA 0.908 63.012 62.100 0.006 0.000 1.137 54 T CB -0.726 68.145 68.868 0.004 0.000 0.860 54 T HN 0.131 nan 8.240 nan 0.000 0.468 55 L N 0.645 121.873 121.223 0.009 0.000 1.943 55 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 55 L C 3.294 180.172 176.870 0.013 0.000 1.074 55 L CA 2.059 56.906 54.840 0.012 0.000 0.759 55 L CB -0.758 41.307 42.059 0.010 0.000 0.888 55 L HN 0.202 nan 8.230 nan 0.000 0.433 56 R N 0.208 120.712 120.500 0.007 0.000 2.096 56 R HA -0.228 4.112 4.340 -0.000 0.000 0.240 56 R C 2.004 178.310 176.300 0.011 0.000 1.139 56 R CA 2.097 58.200 56.100 0.005 0.000 0.952 56 R CB -0.680 29.619 30.300 -0.001 0.000 0.854 56 R HN 0.372 nan 8.270 nan 0.000 0.436 57 D N 0.199 120.605 120.400 0.010 0.000 2.106 57 D HA -0.196 4.444 4.640 -0.000 0.000 0.191 57 D C 1.874 178.185 176.300 0.019 0.000 0.997 57 D CA 1.483 55.490 54.000 0.012 0.000 0.834 57 D CB 0.060 40.865 40.800 0.009 0.000 0.956 57 D HN 0.264 nan 8.370 nan 0.000 0.448 58 E N -0.676 119.537 120.200 0.022 0.000 2.072 58 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 58 E C 1.950 178.579 176.600 0.048 0.000 0.982 58 E CA 0.275 56.693 56.400 0.029 0.000 0.803 58 E CB 0.061 29.775 29.700 0.024 0.000 0.755 58 E HN 0.080 nan 8.360 nan 0.000 0.453 59 V N 0.578 120.522 119.914 0.049 0.000 3.186 59 V HA -0.135 3.985 4.120 -0.000 0.000 0.270 59 V C 1.755 177.890 176.094 0.069 0.000 1.149 59 V CA 1.485 63.828 62.300 0.071 0.000 1.160 59 V CB -0.337 31.515 31.823 0.049 0.000 0.758 59 V HN 0.390 nan 8.190 nan 0.000 0.516 60 A N -0.584 122.265 122.820 0.049 0.000 2.168 60 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 60 A C 2.135 179.754 177.584 0.058 0.000 1.152 60 A CA 0.869 52.930 52.037 0.039 0.000 0.716 60 A CB -0.247 18.767 19.000 0.025 0.000 0.794 60 A HN 0.501 nan 8.150 nan 0.000 0.465 61 K N -0.684 119.766 120.400 0.084 0.000 2.029 61 K HA 0.089 4.409 4.320 -0.000 0.000 0.205 61 K C 0.313 177.024 176.600 0.185 0.000 1.042 61 K CA 0.227 56.575 56.287 0.102 0.000 0.949 61 K CB -0.682 31.866 32.500 0.080 0.000 0.740 61 K HN 0.393 nan 8.250 nan 0.000 0.442 62 F N 3.196 123.150 119.950 0.007 0.000 2.467 62 F HA 0.086 4.613 4.527 -0.000 0.000 0.362 62 F C 0.142 175.949 175.800 0.011 0.000 1.090 62 F CA -1.684 56.322 58.000 0.010 0.000 1.202 62 F CB 0.207 39.214 39.000 0.011 0.000 1.113 62 F HN -0.276 nan 8.300 nan 0.000 0.541 63 V N 6.831 126.673 119.914 -0.120 0.000 2.720 63 V HA 0.240 4.360 4.120 -0.000 0.000 0.307 63 V C 0.173 176.047 176.094 -0.367 0.000 1.071 63 V CA 0.346 62.513 62.300 -0.222 0.000 1.199 63 V CB 0.028 31.735 31.823 -0.192 0.000 0.900 63 V HN 0.653 nan 8.190 nan 0.000 0.494 64 V N 0.530 120.334 119.914 -0.184 0.000 3.202 64 V HA 0.752 4.872 4.120 -0.000 0.000 0.306 64 V C 0.205 176.266 176.094 -0.055 0.000 1.283 64 V CA -0.908 61.308 62.300 -0.140 0.000 1.065 64 V CB 1.535 33.303 31.823 -0.092 0.000 1.079 64 V HN 0.724 nan 8.190 nan 0.000 0.448 65 E N 1.000 121.206 120.200 0.011 0.000 3.422 65 E HA -0.365 3.985 4.350 -0.000 0.000 0.426 65 E C 1.431 178.076 176.600 0.076 0.000 1.588 65 E CA 2.174 58.636 56.400 0.103 0.000 1.437 65 E CB -1.726 27.986 29.700 0.020 0.000 1.496 65 E HN 1.454 nan 8.360 nan 0.000 0.445 66 G N 2.396 111.227 108.800 0.051 0.000 2.739 66 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.216 66 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.216 66 G C 1.006 175.904 174.900 -0.003 0.000 1.298 66 G CA 2.141 47.257 45.100 0.026 0.000 0.804 66 G HN 0.585 nan 8.290 nan 0.000 0.623 67 D N 0.566 120.956 120.400 -0.015 0.000 2.263 67 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 67 D C 2.487 178.761 176.300 -0.042 0.000 1.013 67 D CA 1.110 55.094 54.000 -0.028 0.000 0.892 67 D CB -0.322 40.458 40.800 -0.034 0.000 0.909 67 D HN 0.363 nan 8.370 nan 0.000 0.449 68 L N 0.430 121.620 121.223 -0.054 0.000 1.982 68 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 68 L C 2.678 179.518 176.870 -0.051 0.000 1.078 68 L CA 0.788 55.584 54.840 -0.072 0.000 0.749 68 L CB -0.333 41.669 42.059 -0.096 0.000 0.894 68 L HN -0.107 nan 8.230 nan 0.000 0.436 69 R N 0.025 120.503 120.500 -0.038 0.000 2.249 69 R HA -0.173 4.167 4.340 -0.000 0.000 0.230 69 R C 2.057 178.332 176.300 -0.041 0.000 1.121 69 R CA 0.909 56.981 56.100 -0.047 0.000 0.997 69 R CB -0.606 29.665 30.300 -0.049 0.000 0.867 69 R HN 0.299 nan 8.270 nan 0.000 0.465 70 R N 1.194 121.675 120.500 -0.032 0.000 2.040 70 R HA -0.001 4.339 4.340 -0.000 0.000 0.219 70 R C 2.088 178.369 176.300 -0.033 0.000 1.216 70 R CA 1.166 57.249 56.100 -0.028 0.000 0.952 70 R CB -0.630 29.658 30.300 -0.020 0.000 0.833 70 R HN 0.058 nan 8.270 nan 0.000 0.456 71 E N 0.363 120.544 120.200 -0.031 0.000 2.171 71 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 71 E C 1.953 178.532 176.600 -0.035 0.000 0.997 71 E CA 1.485 57.868 56.400 -0.029 0.000 0.810 71 E CB -0.162 29.524 29.700 -0.024 0.000 0.738 71 E HN 0.459 nan 8.360 nan 0.000 0.467 72 I N 0.463 121.008 120.570 -0.041 0.000 2.423 72 I HA -0.262 3.908 4.170 -0.000 0.000 0.254 72 I C 1.894 177.976 176.117 -0.058 0.000 1.151 72 I CA 0.995 62.268 61.300 -0.045 0.000 1.421 72 I CB 0.087 38.058 38.000 -0.047 0.000 1.079 72 I HN 0.017 nan 8.210 nan 0.000 0.431 73 S N 0.341 116.005 115.700 -0.059 0.000 2.425 73 S HA -0.029 4.441 4.470 -0.000 0.000 0.225 73 S C 1.817 176.375 174.600 -0.070 0.000 1.024 73 S CA 1.001 59.158 58.200 -0.072 0.000 0.951 73 S CB -0.070 63.094 63.200 -0.060 0.000 0.796 73 S HN 0.403 nan 8.310 nan 0.000 0.498 74 M N 1.986 121.556 119.600 -0.050 0.000 2.175 74 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 74 M C 2.439 178.713 176.300 -0.043 0.000 1.063 74 M CA 1.479 56.755 55.300 -0.041 0.000 1.119 74 M CB -0.857 31.726 32.600 -0.028 0.000 1.377 74 M HN 0.418 nan 8.290 nan 0.000 0.415 75 S N 0.996 116.670 115.700 -0.044 0.000 2.383 75 S HA -0.072 4.398 4.470 -0.000 0.000 0.227 75 S C 1.800 176.363 174.600 -0.061 0.000 1.026 75 S CA 0.981 59.158 58.200 -0.037 0.000 0.981 75 S CB -0.920 62.264 63.200 -0.027 0.000 0.818 75 S HN 0.484 nan 8.310 nan 0.000 0.472 76 I N 1.839 122.343 120.570 -0.110 0.000 2.315 76 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 76 I C 2.798 178.813 176.117 -0.170 0.000 1.117 76 I CA 1.374 62.545 61.300 -0.215 0.000 1.404 76 I CB -0.301 37.509 38.000 -0.317 0.000 1.071 76 I HN 0.347 nan 8.210 nan 0.000 0.419 77 K N 1.501 121.837 120.400 -0.106 0.000 2.031 77 K HA -0.195 4.125 4.320 -0.000 0.000 0.205 77 K C 2.375 178.956 176.600 -0.031 0.000 1.049 77 K CA 1.063 57.312 56.287 -0.063 0.000 0.939 77 K CB -0.158 32.314 32.500 -0.047 0.000 0.717 77 K HN 0.103 nan 8.250 nan 0.000 0.438 78 R N 1.045 121.529 120.500 -0.026 0.000 2.140 78 R HA -0.200 4.140 4.340 -0.000 0.000 0.250 78 R C 2.268 178.572 176.300 0.006 0.000 1.150 78 R CA 2.221 58.316 56.100 -0.008 0.000 0.966 78 R CB -0.459 29.838 30.300 -0.005 0.000 0.869 78 R HN 0.329 nan 8.270 nan 0.000 0.445 79 L N -2.113 119.117 121.223 0.011 0.000 2.209 79 L HA 0.073 4.413 4.340 -0.000 0.000 0.207 79 L C 2.542 179.442 176.870 0.049 0.000 1.094 79 L CA 0.735 55.599 54.840 0.039 0.000 0.790 79 L CB -0.492 41.608 42.059 0.067 0.000 0.932 79 L HN 0.021 nan 8.230 nan 0.000 0.447 80 M N 1.519 121.142 119.600 0.039 0.000 2.066 80 M HA -0.164 4.316 4.480 -0.000 0.000 0.259 80 M C 1.913 178.228 176.300 0.024 0.000 1.074 80 M CA 2.160 57.486 55.300 0.042 0.000 1.114 80 M CB -0.669 31.945 32.600 0.022 0.000 1.306 80 M HN 0.450 nan 8.290 nan 0.000 0.411 81 D N 0.384 120.791 120.400 0.011 0.000 2.384 81 D HA -0.150 4.490 4.640 -0.000 0.000 0.222 81 D C 1.725 178.033 176.300 0.013 0.000 0.976 81 D CA 0.838 54.843 54.000 0.009 0.000 0.915 81 D CB -0.693 40.108 40.800 0.002 0.000 0.896 81 D HN 0.385 nan 8.370 nan 0.000 0.523 82 L N -0.310 120.924 121.223 0.019 0.000 2.049 82 L HA 0.147 4.487 4.340 -0.000 0.000 0.203 82 L C 1.568 178.454 176.870 0.027 0.000 1.074 82 L CA 1.410 56.264 54.840 0.023 0.000 0.749 82 L CB -0.176 41.900 42.059 0.028 0.000 0.907 82 L HN 0.394 nan 8.230 nan 0.000 0.439 83 G N -0.971 107.849 108.800 0.033 0.000 2.145 83 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.145 83 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.145 83 G C 0.038 174.968 174.900 0.051 0.000 1.017 83 G CA -0.095 45.027 45.100 0.036 0.000 0.682 83 G HN 0.501 nan 8.290 nan 0.000 0.504 84 C N -2.050 117.287 119.300 0.061 0.000 2.358 84 C HA 0.777 5.237 4.460 -0.000 0.000 0.354 84 C C 1.637 176.695 174.990 0.112 0.000 1.183 84 C CA -0.693 58.378 59.018 0.089 0.000 2.150 84 C CB 0.771 28.560 27.740 0.082 0.000 2.361 84 C HN 0.457 nan 8.230 nan 0.000 0.535 85 Y N 1.498 121.800 120.300 0.003 0.000 2.181 85 Y HA -0.175 4.375 4.550 -0.000 0.000 0.284 85 Y C 2.717 178.601 175.900 -0.027 0.000 1.179 85 Y CA 2.476 60.568 58.100 -0.012 0.000 1.179 85 Y CB -0.373 38.078 38.460 -0.016 0.000 0.973 85 Y HN 0.789 nan 8.280 nan 0.000 0.519 86 R N -0.922 119.616 120.500 0.063 0.000 2.113 86 R HA -0.206 4.134 4.340 -0.000 0.000 0.231 86 R C 2.627 178.898 176.300 -0.050 0.000 1.129 86 R CA 1.601 57.696 56.100 -0.008 0.000 0.915 86 R CB -1.282 29.079 30.300 0.101 0.000 0.837 86 R HN 0.484 nan 8.270 nan 0.000 0.430 87 G N 1.059 109.928 108.800 0.115 0.000 2.440 87 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 87 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 87 G C 1.488 176.413 174.900 0.043 0.000 1.154 87 G CA 0.733 45.965 45.100 0.220 0.000 0.767 87 G HN 0.146 nan 8.290 nan 0.000 0.552 88 L N -0.050 121.133 121.223 -0.066 0.000 2.089 88 L HA -0.171 4.169 4.340 -0.000 0.000 0.213 88 L C 3.189 179.921 176.870 -0.229 0.000 1.079 88 L CA 1.230 55.989 54.840 -0.134 0.000 0.758 88 L CB -0.374 41.586 42.059 -0.166 0.000 0.891 88 L HN 0.121 nan 8.230 nan 0.000 0.433 89 R N -0.806 119.460 120.500 -0.390 0.000 2.096 89 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 89 R C 2.222 178.333 176.300 -0.314 0.000 1.127 89 R CA 1.175 57.016 56.100 -0.433 0.000 0.968 89 R CB -0.767 29.199 30.300 -0.556 0.000 0.861 89 R HN 0.550 nan 8.270 nan 0.000 0.440 90 H N 0.971 119.979 119.070 -0.103 0.000 2.293 90 H HA -0.090 4.466 4.556 -0.000 0.000 0.300 90 H C 2.063 177.356 175.328 -0.058 0.000 1.082 90 H CA 1.732 57.740 56.048 -0.067 0.000 1.308 90 H CB -0.181 29.550 29.762 -0.052 0.000 1.375 90 H HN 0.261 nan 8.280 nan 0.000 0.495 91 R N 0.872 121.410 120.500 0.063 0.000 2.357 91 R HA 0.017 4.357 4.340 -0.000 0.000 0.202 91 R C 1.335 177.627 176.300 -0.013 0.000 1.047 91 R CA 0.758 56.869 56.100 0.020 0.000 1.034 91 R CB 0.163 30.469 30.300 0.011 0.000 0.875 91 R HN 0.024 nan 8.270 nan 0.000 0.473 92 R N 0.086 120.561 120.500 -0.041 0.000 2.437 92 R HA 0.139 4.479 4.340 -0.000 0.000 0.257 92 R C 0.529 176.800 176.300 -0.050 0.000 0.927 92 R CA 0.561 56.629 56.100 -0.053 0.000 1.078 92 R CB 1.092 31.341 30.300 -0.086 0.000 1.161 92 R HN 0.512 nan 8.270 nan 0.000 0.529 93 G N 1.996 110.772 108.800 -0.039 0.000 2.225 93 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.267 93 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.267 93 G C 0.062 174.931 174.900 -0.051 0.000 1.024 93 G CA 0.431 45.513 45.100 -0.030 0.000 0.784 93 G HN 0.175 nan 8.290 nan 0.000 0.507 94 L N 0.654 121.822 121.223 -0.093 0.000 2.330 94 L HA 0.499 4.839 4.340 -0.000 0.000 0.271 94 L C -1.690 175.101 176.870 -0.133 0.000 1.013 94 L CA -2.555 52.225 54.840 -0.100 0.000 0.816 94 L CB 1.979 43.972 42.059 -0.111 0.000 1.287 94 L HN -0.102 nan 8.230 nan 0.000 0.435 95 P HA -0.019 nan 4.420 nan 0.000 0.265 95 P C 0.347 177.577 177.300 -0.116 0.000 1.193 95 P CA 0.000 63.051 63.100 -0.081 0.000 0.765 95 P CB 1.203 32.881 31.700 -0.036 0.000 0.823 96 V N 3.622 123.457 119.914 -0.131 0.000 3.307 96 V HA 0.049 4.169 4.120 -0.000 0.000 0.253 96 V C 2.217 178.301 176.094 -0.016 0.000 1.149 96 V CA 0.950 63.172 62.300 -0.130 0.000 1.112 96 V CB -1.042 30.660 31.823 -0.201 0.000 0.777 96 V HN 0.386 nan 8.190 nan 0.000 0.464 97 R N 1.423 121.920 120.500 -0.004 0.000 2.357 97 R HA 0.156 4.496 4.340 -0.000 0.000 0.202 97 R C 1.454 177.771 176.300 0.029 0.000 1.047 97 R CA 0.555 56.666 56.100 0.018 0.000 1.034 97 R CB -0.909 29.400 30.300 0.015 0.000 0.875 97 R HN 0.596 nan 8.270 nan 0.000 0.473 98 G N 0.879 109.704 108.800 0.041 0.000 2.289 98 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.280 98 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.280 98 G C -0.567 174.354 174.900 0.035 0.000 1.089 98 G CA 0.075 45.210 45.100 0.058 0.000 0.939 98 G HN 0.337 nan 8.290 nan 0.000 0.499 99 Q N -0.925 118.889 119.800 0.023 0.000 2.180 99 Q HA 0.698 5.038 4.340 -0.000 0.000 0.241 99 Q C 0.784 176.793 176.000 0.016 0.000 0.970 99 Q CA -0.818 54.994 55.803 0.015 0.000 0.919 99 Q CB 0.711 29.453 28.738 0.007 0.000 1.222 99 Q HN 0.677 nan 8.270 nan 0.000 0.482 100 R N -0.614 119.893 120.500 0.011 0.000 2.389 100 R HA 0.231 4.571 4.340 -0.000 0.000 0.295 100 R C 0.327 176.631 176.300 0.006 0.000 1.075 100 R CA 0.240 56.347 56.100 0.011 0.000 1.005 100 R CB 0.185 30.490 30.300 0.008 0.000 0.987 100 R HN 0.814 nan 8.270 nan 0.000 0.452 101 T N 0.076 114.635 114.554 0.008 0.000 3.010 101 T HA -0.073 4.277 4.350 -0.000 0.000 0.252 101 T C 1.442 176.143 174.700 0.001 0.000 1.047 101 T CA 0.444 62.545 62.100 0.002 0.000 1.140 101 T CB -0.109 68.759 68.868 0.001 0.000 0.885 101 T HN 0.707 nan 8.240 nan 0.000 0.464 102 K N 1.529 121.932 120.400 0.004 0.000 2.173 102 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 102 K C 0.174 176.775 176.600 0.001 0.000 1.046 102 K CA 1.288 57.577 56.287 0.003 0.000 0.929 102 K CB -0.685 31.818 32.500 0.004 0.000 0.720 102 K HN 0.362 nan 8.250 nan 0.000 0.453 103 T N 0.695 115.249 114.554 0.001 0.000 2.916 103 T HA 0.284 4.634 4.350 -0.000 0.000 0.305 103 T C -1.471 173.229 174.700 0.000 0.000 1.119 103 T CA -0.952 61.148 62.100 0.000 0.000 1.008 103 T CB 1.487 70.355 68.868 0.001 0.000 1.129 103 T HN 0.284 nan 8.240 nan 0.000 0.480 104 N N 0.845 119.544 118.700 -0.001 0.000 2.568 104 N HA 0.019 4.759 4.740 -0.000 0.000 0.285 104 N C -0.032 175.477 175.510 -0.003 0.000 1.602 104 N CA 0.985 54.034 53.050 -0.001 0.000 1.043 104 N CB -0.783 37.704 38.487 -0.000 0.000 0.920 104 N HN 1.134 nan 8.380 nan 0.000 0.467 105 A N 1.718 124.535 122.820 -0.004 0.000 2.381 105 A HA 0.120 4.440 4.320 -0.000 0.000 0.218 105 A C 1.450 179.029 177.584 -0.007 0.000 2.810 105 A CA -0.253 51.780 52.037 -0.007 0.000 1.564 105 A CB 0.172 19.167 19.000 -0.009 0.000 0.368 105 A HN 0.331 nan 8.150 nan 0.000 0.558 106 R N 0.379 120.876 120.500 -0.005 0.000 2.211 106 R HA -0.094 4.246 4.340 -0.000 0.000 0.240 106 R C 1.387 177.684 176.300 -0.006 0.000 1.144 106 R CA 1.994 58.090 56.100 -0.005 0.000 0.992 106 R CB -0.807 29.490 30.300 -0.004 0.000 0.869 106 R HN 0.533 nan 8.270 nan 0.000 0.462 107 T N 0.009 114.560 114.554 -0.005 0.000 3.014 107 T HA -0.004 4.346 4.350 -0.000 0.000 0.263 107 T C 1.763 176.460 174.700 -0.005 0.000 1.078 107 T CA 0.752 62.849 62.100 -0.005 0.000 1.135 107 T CB 0.093 68.958 68.868 -0.004 0.000 0.895 107 T HN 0.101 nan 8.240 nan 0.000 0.480 108 R N 2.090 122.586 120.500 -0.007 0.000 2.041 108 R HA 0.100 4.440 4.340 -0.000 0.000 0.221 108 R C 2.341 178.635 176.300 -0.010 0.000 1.196 108 R CA 1.431 57.525 56.100 -0.009 0.000 0.969 108 R CB -0.204 30.086 30.300 -0.017 0.000 0.858 108 R HN 0.381 nan 8.270 nan 0.000 0.444 109 K N -1.398 118.994 120.400 -0.013 0.000 2.031 109 K HA 0.238 4.558 4.320 -0.000 0.000 0.205 109 K C 0.612 177.206 176.600 -0.009 0.000 1.049 109 K CA 1.049 57.328 56.287 -0.012 0.000 0.939 109 K CB -0.105 32.387 32.500 -0.014 0.000 0.717 109 K HN 0.351 nan 8.250 nan 0.000 0.438 110 G N 0.683 109.478 108.800 -0.008 0.000 2.315 110 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.296 110 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.296 110 G C -2.996 171.900 174.900 -0.007 0.000 1.289 110 G CA -0.643 44.453 45.100 -0.007 0.000 0.996 110 G HN 0.093 nan 8.290 nan 0.000 0.487 111 P HA 0.253 nan 4.420 nan 0.000 0.274 111 P C -0.109 177.187 177.300 -0.005 0.000 1.260 111 P CA -0.308 62.789 63.100 -0.005 0.000 0.793 111 P CB 0.336 32.033 31.700 -0.005 0.000 1.048 112 R N 0.600 121.098 120.500 -0.004 0.000 2.678 112 R HA -0.042 4.298 4.340 -0.000 0.000 0.264 112 R C 0.865 177.163 176.300 -0.004 0.000 0.995 112 R CA 0.705 56.803 56.100 -0.004 0.000 1.098 112 R CB -0.464 29.834 30.300 -0.003 0.000 0.949 112 R HN 0.564 nan 8.270 nan 0.000 0.422 113 K N 2.967 123.364 120.400 -0.004 0.000 3.237 113 K HA 0.172 4.492 4.320 -0.000 0.000 0.197 113 K C -1.598 175.000 176.600 -0.004 0.000 1.133 113 K CA -0.908 55.377 56.287 -0.004 0.000 0.944 113 K CB 0.434 32.931 32.500 -0.005 0.000 0.952 113 K HN 0.535 nan 8.250 nan 0.000 0.515 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 114 P CB 0.000 31.699 31.700 -0.002 0.000 0.726