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 2i2p_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 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 R N 1.012 121.531 120.500 0.031 0.000 4.739 2 R HA 0.522 4.862 4.340 0.000 0.000 0.203 2 R C 0.633 176.960 176.300 0.044 0.000 2.125 2 R CA 0.677 56.799 56.100 0.038 0.000 1.743 2 R CB -1.478 28.846 30.300 0.040 0.000 1.271 2 R HN 0.711 nan 8.270 nan 0.000 0.746 3 I N -3.093 117.501 120.570 0.040 0.000 4.054 3 I HA -0.497 3.673 4.170 0.000 0.000 0.121 3 I C 0.942 177.086 176.117 0.044 0.000 0.419 3 I CA 1.769 63.093 61.300 0.041 0.000 1.233 3 I CB -0.911 37.115 38.000 0.044 0.000 1.090 3 I HN 0.428 nan 8.210 nan 0.000 0.191 4 A N -0.204 122.645 122.820 0.047 0.000 2.465 4 A HA 0.562 4.882 4.320 0.000 0.000 0.183 4 A C 0.543 178.154 177.584 0.045 0.000 2.089 4 A CA 0.995 53.062 52.037 0.049 0.000 1.171 4 A CB 0.283 19.320 19.000 0.061 0.000 1.039 4 A HN 1.696 nan 8.150 nan 0.000 0.429 5 G N 0.789 109.617 108.800 0.047 0.000 2.414 5 G HA2 0.555 4.515 3.960 0.000 0.000 0.213 5 G HA3 0.555 4.515 3.960 0.000 0.000 0.213 5 G C -0.089 174.840 174.900 0.050 0.000 1.444 5 G CA -0.020 45.103 45.100 0.038 0.000 1.076 5 G HN 2.244 nan 8.290 nan 0.000 0.638 6 I N -0.428 120.165 120.570 0.038 0.000 9.017 6 I HA -0.189 3.981 4.170 0.000 0.000 0.126 6 I C -0.334 175.827 176.117 0.073 0.000 1.835 6 I CA 1.123 62.449 61.300 0.042 0.000 2.084 6 I CB -0.241 37.773 38.000 0.023 0.000 3.884 6 I HN 1.927 nan 8.210 nan 0.000 0.183 7 N N 3.130 121.870 118.700 0.066 0.000 3.321 7 N HA -0.083 4.657 4.740 0.000 0.000 0.291 7 N C -1.025 174.523 175.510 0.064 0.000 1.861 7 N CA 1.276 54.371 53.050 0.076 0.000 2.117 7 N CB -0.525 38.042 38.487 0.133 0.000 0.766 7 N HN 0.751 nan 8.380 nan 0.000 0.602 8 I N 1.924 122.521 120.570 0.044 0.000 2.479 8 I HA 0.296 4.466 4.170 0.000 0.000 0.279 8 I C -1.990 174.149 176.117 0.038 0.000 1.102 8 I CA -1.792 59.533 61.300 0.042 0.000 1.196 8 I CB 0.744 38.768 38.000 0.040 0.000 1.427 8 I HN 0.237 nan 8.210 nan 0.000 0.503 9 P HA 0.130 nan 4.420 nan 0.000 0.268 9 P C -0.848 176.487 177.300 0.059 0.000 1.282 9 P CA 0.309 63.426 63.100 0.028 0.000 0.880 9 P CB 0.778 32.482 31.700 0.007 0.000 0.971 10 D N 1.855 122.309 120.400 0.091 0.000 2.506 10 D HA 0.214 4.854 4.640 0.000 0.000 0.254 10 D C 0.144 176.629 176.300 0.309 0.000 1.089 10 D CA -0.495 53.628 54.000 0.205 0.000 1.050 10 D CB 0.341 41.328 40.800 0.312 0.000 1.221 10 D HN 0.336 nan 8.370 nan 0.000 0.589 11 H N -0.871 118.213 119.070 0.024 0.000 2.819 11 H HA -0.108 4.448 4.556 0.000 0.000 0.315 11 H C -0.657 174.696 175.328 0.042 0.000 1.242 11 H CA 0.820 56.886 56.048 0.029 0.000 1.157 11 H CB -1.087 28.687 29.762 0.021 0.000 1.451 11 H HN 0.108 nan 8.280 nan 0.000 0.430 12 K N -0.116 120.370 120.400 0.144 0.000 2.597 12 K HA 0.220 4.540 4.320 0.000 0.000 0.282 12 K C -0.315 176.394 176.600 0.181 0.000 0.975 12 K CA -0.766 55.605 56.287 0.140 0.000 0.867 12 K CB 1.703 34.254 32.500 0.085 0.000 1.465 12 K HN 0.404 nan 8.250 nan 0.000 0.417 13 H N 0.818 119.893 119.070 0.009 0.000 3.092 13 H HA -0.101 4.455 4.556 0.000 0.000 0.332 13 H C 1.386 176.716 175.328 0.002 0.000 1.029 13 H CA 0.508 56.556 56.048 0.002 0.000 1.376 13 H CB 0.936 30.698 29.762 -0.000 0.000 1.329 13 H HN 0.778 nan 8.280 nan 0.000 0.598 14 A N 4.312 127.180 122.820 0.079 0.000 1.859 14 A HA -0.245 4.075 4.320 0.000 0.000 0.218 14 A C 2.468 180.083 177.584 0.053 0.000 1.242 14 A CA 2.337 54.400 52.037 0.043 0.000 0.661 14 A CB -1.048 17.958 19.000 0.009 0.000 0.842 14 A HN 0.546 nan 8.150 nan 0.000 0.455 15 V N 0.366 120.313 119.914 0.054 0.000 2.221 15 V HA -0.348 3.772 4.120 0.000 0.000 0.244 15 V C 2.434 178.552 176.094 0.039 0.000 1.043 15 V CA 2.389 64.714 62.300 0.042 0.000 0.996 15 V CB -1.034 30.814 31.823 0.041 0.000 0.636 15 V HN 0.619 nan 8.190 nan 0.000 0.454 16 I N 0.487 121.087 120.570 0.050 0.000 2.227 16 I HA -0.387 3.783 4.170 0.000 0.000 0.250 16 I C 2.539 178.661 176.117 0.008 0.000 1.087 16 I CA 1.957 63.268 61.300 0.018 0.000 1.352 16 I CB -0.685 37.313 38.000 -0.004 0.000 1.043 16 I HN 0.408 nan 8.210 nan 0.000 0.425 17 A N 0.710 123.549 122.820 0.032 0.000 1.874 17 A HA -0.055 4.265 4.320 0.000 0.000 0.214 17 A C 2.248 179.834 177.584 0.003 0.000 1.189 17 A CA 0.963 53.013 52.037 0.020 0.000 0.615 17 A CB -0.779 18.250 19.000 0.048 0.000 0.830 17 A HN 0.376 nan 8.150 nan 0.000 0.443 18 L N 0.618 121.849 121.223 0.015 0.000 2.263 18 L HA -0.197 4.143 4.340 0.000 0.000 0.216 18 L C 2.890 179.754 176.870 -0.010 0.000 1.111 18 L CA 1.676 56.522 54.840 0.010 0.000 0.773 18 L CB -0.819 41.252 42.059 0.021 0.000 0.906 18 L HN 0.702 nan 8.230 nan 0.000 0.439 19 T N -4.689 109.853 114.554 -0.019 0.000 2.881 19 T HA -0.144 4.206 4.350 0.000 0.000 0.270 19 T C 1.913 176.554 174.700 -0.097 0.000 1.068 19 T CA 1.402 63.479 62.100 -0.039 0.000 1.131 19 T CB -0.282 68.567 68.868 -0.033 0.000 0.871 19 T HN 0.230 nan 8.240 nan 0.000 0.479 20 S N 1.117 116.749 115.700 -0.114 0.000 2.469 20 S HA 0.162 4.632 4.470 0.000 0.000 0.238 20 S C 0.789 175.188 174.600 -0.336 0.000 0.998 20 S CA 0.305 58.374 58.200 -0.217 0.000 0.957 20 S CB -0.679 62.437 63.200 -0.141 0.000 0.764 20 S HN 0.606 nan 8.310 nan 0.000 0.514 21 I N 2.713 123.186 120.570 -0.161 0.000 2.494 21 I HA -0.012 4.158 4.170 0.000 0.000 0.289 21 I C -0.555 175.520 176.117 -0.070 0.000 1.106 21 I CA -0.310 60.948 61.300 -0.070 0.000 1.369 21 I CB -0.041 37.974 38.000 0.025 0.000 1.410 21 I HN 0.146 nan 8.210 nan 0.000 0.523 22 Y N 6.032 126.344 120.300 0.019 0.000 2.733 22 Y HA 0.265 4.815 4.550 0.000 0.000 0.359 22 Y C 1.387 177.297 175.900 0.016 0.000 1.242 22 Y CA 0.203 58.312 58.100 0.015 0.000 1.715 22 Y CB -0.428 38.034 38.460 0.003 0.000 1.365 22 Y HN 0.833 nan 8.280 nan 0.000 0.488 23 G N 0.788 109.666 108.800 0.130 0.000 2.456 23 G HA2 0.050 4.010 3.960 0.000 0.000 0.208 23 G HA3 0.050 4.010 3.960 0.000 0.000 0.208 23 G C -0.870 174.129 174.900 0.165 0.000 1.004 23 G CA -0.246 44.929 45.100 0.124 0.000 0.791 23 G HN 0.878 nan 8.290 nan 0.000 0.537 24 V N -1.606 118.374 119.914 0.111 0.000 2.733 24 V HA 0.984 5.104 4.120 0.000 0.000 0.306 24 V C 0.400 176.524 176.094 0.050 0.000 1.084 24 V CA -0.013 62.347 62.300 0.101 0.000 0.905 24 V CB 1.386 33.263 31.823 0.090 0.000 1.010 24 V HN 1.086 nan 8.190 nan 0.000 0.424 25 G N 2.079 110.906 108.800 0.044 0.000 2.753 25 G HA2 0.427 4.387 3.960 0.000 0.000 0.285 25 G HA3 0.427 4.387 3.960 0.000 0.000 0.285 25 G C 0.200 175.108 174.900 0.013 0.000 1.344 25 G CA -0.494 44.620 45.100 0.023 0.000 1.050 25 G HN 0.972 nan 8.290 nan 0.000 0.532 26 K N -1.179 119.226 120.400 0.008 0.000 2.520 26 K HA -0.073 4.247 4.320 0.000 0.000 0.197 26 K C 1.848 178.450 176.600 0.003 0.000 1.043 26 K CA 1.464 57.755 56.287 0.005 0.000 0.944 26 K CB -0.060 32.443 32.500 0.004 0.000 0.770 26 K HN 0.446 nan 8.250 nan 0.000 0.480 27 T N -0.349 114.205 114.554 -0.000 0.000 3.031 27 T HA 0.026 4.376 4.350 0.000 0.000 0.236 27 T C 1.587 176.276 174.700 -0.019 0.000 1.005 27 T CA 0.090 62.184 62.100 -0.010 0.000 1.230 27 T CB -0.094 68.765 68.868 -0.015 0.000 0.913 27 T HN 0.084 nan 8.240 nan 0.000 0.419 28 R N 1.542 122.028 120.500 -0.024 0.000 2.249 28 R HA -0.001 4.339 4.340 0.000 0.000 0.230 28 R C 2.534 178.827 176.300 -0.012 0.000 1.121 28 R CA 0.850 56.925 56.100 -0.042 0.000 0.997 28 R CB -0.697 29.576 30.300 -0.045 0.000 0.867 28 R HN 0.340 nan 8.270 nan 0.000 0.465 29 S N 0.927 116.629 115.700 0.004 0.000 2.335 29 S HA -0.144 4.326 4.470 0.000 0.000 0.217 29 S C 1.805 176.409 174.600 0.006 0.000 1.032 29 S CA 1.569 59.776 58.200 0.012 0.000 0.985 29 S CB 0.039 63.248 63.200 0.014 0.000 0.896 29 S HN 0.530 nan 8.310 nan 0.000 0.445 30 K N 1.264 121.665 120.400 0.002 0.000 2.057 30 K HA 0.143 4.463 4.320 0.000 0.000 0.206 30 K C 2.276 178.872 176.600 -0.008 0.000 1.050 30 K CA 1.250 57.537 56.287 -0.000 0.000 0.935 30 K CB -0.773 31.727 32.500 0.000 0.000 0.715 30 K HN 0.321 nan 8.250 nan 0.000 0.439 31 A N 2.186 124.997 122.820 -0.016 0.000 1.884 31 A HA -0.202 4.119 4.320 0.000 0.000 0.219 31 A C 2.265 179.836 177.584 -0.021 0.000 1.197 31 A CA 1.906 53.928 52.037 -0.024 0.000 0.637 31 A CB -0.782 18.193 19.000 -0.041 0.000 0.827 31 A HN 0.481 nan 8.150 nan 0.000 0.450 32 I N -0.873 119.686 120.570 -0.018 0.000 2.546 32 I HA -0.155 4.015 4.170 0.000 0.000 0.255 32 I C 2.175 178.290 176.117 -0.002 0.000 1.163 32 I CA 0.785 62.079 61.300 -0.009 0.000 1.457 32 I CB -0.059 37.942 38.000 0.001 0.000 1.092 32 I HN 0.360 nan 8.210 nan 0.000 0.434 33 L N 0.632 121.854 121.223 -0.001 0.000 2.046 33 L HA -0.209 4.131 4.340 0.000 0.000 0.208 33 L C 2.778 179.645 176.870 -0.004 0.000 1.077 33 L CA 1.486 56.325 54.840 -0.000 0.000 0.747 33 L CB -0.706 41.353 42.059 0.000 0.000 0.896 33 L HN 0.306 nan 8.230 nan 0.000 0.432 34 A N -0.241 122.574 122.820 -0.007 0.000 1.972 34 A HA -0.137 4.183 4.320 0.000 0.000 0.219 34 A C 2.383 179.963 177.584 -0.008 0.000 1.169 34 A CA 1.495 53.526 52.037 -0.008 0.000 0.635 34 A CB -0.615 18.379 19.000 -0.010 0.000 0.810 34 A HN 0.418 nan 8.150 nan 0.000 0.446 35 A N -1.064 121.751 122.820 -0.008 0.000 2.216 35 A HA 0.353 4.673 4.320 0.000 0.000 0.214 35 A C 1.866 179.448 177.584 -0.003 0.000 1.160 35 A CA 1.553 53.587 52.037 -0.006 0.000 0.725 35 A CB -0.439 18.557 19.000 -0.007 0.000 0.784 35 A HN 1.090 nan 8.150 nan 0.000 0.472 36 A N -2.651 120.168 122.820 -0.002 0.000 2.469 36 A HA 0.474 4.794 4.320 0.000 0.000 0.245 36 A C 1.647 179.229 177.584 -0.004 0.000 1.221 36 A CA 0.973 53.009 52.037 -0.001 0.000 0.946 36 A CB -0.359 18.642 19.000 0.002 0.000 1.049 36 A HN 1.719 nan 8.150 nan 0.000 0.529 37 G N -0.026 108.770 108.800 -0.006 0.000 2.189 37 G HA2 -0.229 3.731 3.960 0.000 0.000 0.267 37 G HA3 -0.229 3.731 3.960 0.000 0.000 0.267 37 G C 0.188 175.082 174.900 -0.011 0.000 0.975 37 G CA 0.399 45.494 45.100 -0.008 0.000 0.644 37 G HN 0.388 nan 8.290 nan 0.000 0.537 38 I N 1.361 121.925 120.570 -0.009 0.000 2.692 38 I HA 0.424 4.594 4.170 0.000 0.000 0.284 38 I C 1.223 177.329 176.117 -0.018 0.000 1.159 38 I CA -0.078 61.215 61.300 -0.013 0.000 1.423 38 I CB 0.650 38.645 38.000 -0.007 0.000 1.380 38 I HN 0.375 nan 8.210 nan 0.000 0.580 39 A N 5.597 128.401 122.820 -0.027 0.000 2.395 39 A HA 0.159 4.479 4.320 0.000 0.000 0.286 39 A C 1.229 178.790 177.584 -0.039 0.000 1.193 39 A CA -0.365 51.649 52.037 -0.037 0.000 0.852 39 A CB -0.281 18.687 19.000 -0.053 0.000 1.118 39 A HN 0.832 nan 8.150 nan 0.000 0.524 40 E N 1.269 121.453 120.200 -0.026 0.000 2.284 40 E HA -0.226 4.124 4.350 0.000 0.000 0.200 40 E C 0.597 177.184 176.600 -0.022 0.000 1.008 40 E CA 1.547 57.940 56.400 -0.012 0.000 0.829 40 E CB 0.070 29.770 29.700 0.000 0.000 0.744 40 E HN 0.942 nan 8.360 nan 0.000 0.491 41 D N -0.758 119.589 120.400 -0.088 0.000 2.570 41 D HA 0.232 4.872 4.640 0.000 0.000 0.266 41 D C 0.340 176.439 176.300 -0.334 0.000 1.182 41 D CA -0.038 53.811 54.000 -0.252 0.000 1.088 41 D CB 0.133 40.766 40.800 -0.277 0.000 1.186 41 D HN -0.069 nan 8.370 nan 0.000 0.618 42 V N -3.471 116.092 119.914 -0.585 0.000 3.745 42 V HA -0.189 3.931 4.120 0.000 0.000 0.533 42 V C -0.397 175.587 176.094 -0.183 0.000 0.682 42 V CA 0.252 62.345 62.300 -0.344 0.000 2.094 42 V CB -1.814 29.903 31.823 -0.177 0.000 2.496 42 V HN 0.885 nan 8.190 nan 0.000 0.518 43 K N 3.525 123.876 120.400 -0.083 0.000 2.286 43 K HA 0.489 4.809 4.320 0.000 0.000 0.256 43 K C 1.251 177.818 176.600 -0.054 0.000 0.999 43 K CA 0.278 56.552 56.287 -0.021 0.000 0.908 43 K CB 0.194 32.673 32.500 -0.035 0.000 0.981 43 K HN 1.124 nan 8.250 nan 0.000 0.500 44 I N -1.323 119.218 120.570 -0.048 0.000 3.444 44 I HA -0.146 4.024 4.170 0.000 0.000 0.287 44 I C 1.820 177.881 176.117 -0.093 0.000 1.302 44 I CA 0.785 62.057 61.300 -0.048 0.000 1.368 44 I CB -0.471 37.527 38.000 -0.002 0.000 1.048 44 I HN 0.603 nan 8.210 nan 0.000 0.487 45 S N 1.084 116.692 115.700 -0.154 0.000 2.356 45 S HA -0.259 4.211 4.470 0.000 0.000 0.223 45 S C 2.016 176.562 174.600 -0.090 0.000 1.032 45 S CA 1.447 59.549 58.200 -0.164 0.000 1.005 45 S CB -0.815 62.272 63.200 -0.189 0.000 0.867 45 S HN 0.690 nan 8.310 nan 0.000 0.449 46 E N 0.033 120.188 120.200 -0.075 0.000 2.347 46 E HA 0.088 4.438 4.350 0.000 0.000 0.196 46 E C 0.253 176.827 176.600 -0.043 0.000 1.008 46 E CA -0.046 56.322 56.400 -0.054 0.000 0.852 46 E CB -0.116 29.552 29.700 -0.053 0.000 0.783 46 E HN 0.425 nan 8.360 nan 0.000 0.505 47 L N -0.342 120.855 121.223 -0.044 0.000 2.464 47 L HA 0.133 4.473 4.340 0.000 0.000 0.224 47 L C 0.314 177.171 176.870 -0.022 0.000 1.219 47 L CA 0.385 55.207 54.840 -0.029 0.000 0.831 47 L CB 1.070 43.115 42.059 -0.023 0.000 1.284 47 L HN -0.133 nan 8.230 nan 0.000 0.522 48 S N -2.003 113.689 115.700 -0.013 0.000 2.705 48 S HA 0.218 4.688 4.470 0.000 0.000 0.280 48 S C 0.391 174.990 174.600 -0.001 0.000 1.174 48 S CA -0.549 57.646 58.200 -0.008 0.000 0.823 48 S CB 1.378 64.573 63.200 -0.008 0.000 1.162 48 S HN 0.492 nan 8.310 nan 0.000 0.487 49 E N 1.715 121.917 120.200 0.002 0.000 2.049 49 E HA -0.114 4.236 4.350 0.000 0.000 0.198 49 E C 1.860 178.464 176.600 0.006 0.000 1.007 49 E CA 2.295 58.698 56.400 0.006 0.000 0.809 49 E CB -1.026 28.678 29.700 0.007 0.000 0.749 49 E HN 0.777 nan 8.360 nan 0.000 0.450 50 G N -0.376 108.426 108.800 0.004 0.000 2.564 50 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 50 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 50 G C 0.858 175.761 174.900 0.003 0.000 1.124 50 G CA 0.628 45.730 45.100 0.004 0.000 0.764 50 G HN 0.242 nan 8.290 nan 0.000 0.550 51 Q N -0.739 119.062 119.800 0.002 0.000 2.201 51 Q HA 0.372 4.712 4.340 0.000 0.000 0.217 51 Q C 0.944 176.948 176.000 0.007 0.000 0.860 51 Q CA -0.052 55.752 55.803 0.002 0.000 0.984 51 Q CB 0.648 29.383 28.738 -0.004 0.000 1.095 51 Q HN 0.594 nan 8.270 nan 0.000 0.477 52 I N -0.300 120.276 120.570 0.011 0.000 4.578 52 I HA -0.049 4.121 4.170 0.000 0.000 0.296 52 I C 0.804 176.932 176.117 0.019 0.000 1.136 52 I CA 0.715 62.026 61.300 0.017 0.000 1.344 52 I CB 0.467 38.479 38.000 0.020 0.000 1.712 52 I HN -0.068 nan 8.210 nan 0.000 0.460 53 D N 0.439 120.848 120.400 0.016 0.000 2.178 53 D HA -0.197 4.443 4.640 0.000 0.000 0.201 53 D C 1.791 178.101 176.300 0.017 0.000 0.980 53 D CA 2.163 56.173 54.000 0.017 0.000 0.842 53 D CB -1.305 39.504 40.800 0.014 0.000 0.948 53 D HN 0.525 nan 8.370 nan 0.000 0.472 54 T N -1.158 113.404 114.554 0.014 0.000 2.985 54 T HA 0.040 4.390 4.350 0.000 0.000 0.266 54 T C 2.168 176.878 174.700 0.018 0.000 1.076 54 T CA 0.288 62.397 62.100 0.014 0.000 1.135 54 T CB -0.668 68.206 68.868 0.010 0.000 0.890 54 T HN 0.199 nan 8.240 nan 0.000 0.480 55 L N -0.272 120.963 121.223 0.019 0.000 2.362 55 L HA 0.122 4.462 4.340 0.000 0.000 0.219 55 L C 3.022 179.911 176.870 0.032 0.000 1.134 55 L CA 0.808 55.663 54.840 0.024 0.000 0.807 55 L CB -0.546 41.528 42.059 0.024 0.000 0.927 55 L HN 0.190 nan 8.230 nan 0.000 0.447 56 R N 0.015 120.534 120.500 0.030 0.000 2.062 56 R HA -0.110 4.230 4.340 0.000 0.000 0.226 56 R C 2.009 178.330 176.300 0.036 0.000 1.125 56 R CA 0.972 57.092 56.100 0.035 0.000 0.966 56 R CB -0.153 30.165 30.300 0.029 0.000 0.861 56 R HN 0.153 nan 8.270 nan 0.000 0.433 57 D N 0.717 121.134 120.400 0.029 0.000 2.200 57 D HA -0.222 4.418 4.640 0.000 0.000 0.192 57 D C 1.410 177.730 176.300 0.035 0.000 1.008 57 D CA 1.622 55.638 54.000 0.027 0.000 0.872 57 D CB 0.132 40.944 40.800 0.021 0.000 0.923 57 D HN 0.354 nan 8.370 nan 0.000 0.447 58 E N -0.616 119.606 120.200 0.037 0.000 2.190 58 E HA -0.022 4.328 4.350 0.000 0.000 0.191 58 E C 2.126 178.769 176.600 0.071 0.000 0.978 58 E CA -0.027 56.399 56.400 0.044 0.000 0.839 58 E CB 0.237 29.954 29.700 0.030 0.000 0.787 58 E HN 0.029 nan 8.360 nan 0.000 0.473 59 V N 1.130 121.088 119.914 0.074 0.000 2.594 59 V HA -0.210 3.910 4.120 0.000 0.000 0.253 59 V C 2.065 178.228 176.094 0.114 0.000 1.069 59 V CA 1.885 64.249 62.300 0.106 0.000 1.082 59 V CB -0.194 31.679 31.823 0.083 0.000 0.680 59 V HN 0.318 nan 8.190 nan 0.000 0.469 60 A N -0.435 122.432 122.820 0.078 0.000 1.968 60 A HA -0.146 4.174 4.320 0.000 0.000 0.217 60 A C 2.097 179.728 177.584 0.079 0.000 1.169 60 A CA 1.397 53.471 52.037 0.061 0.000 0.638 60 A CB -0.388 18.636 19.000 0.040 0.000 0.812 60 A HN 0.606 nan 8.150 nan 0.000 0.446 61 K N -1.864 118.595 120.400 0.099 0.000 2.281 61 K HA -0.078 4.242 4.320 0.000 0.000 0.203 61 K C -0.085 176.635 176.600 0.199 0.000 1.046 61 K CA 0.604 56.959 56.287 0.112 0.000 0.938 61 K CB -0.140 32.414 32.500 0.090 0.000 0.737 61 K HN 0.451 nan 8.250 nan 0.000 0.458 62 F N 0.756 120.714 119.950 0.013 0.000 2.508 62 F HA 0.237 4.764 4.527 0.000 0.000 0.325 62 F C -0.444 175.367 175.800 0.017 0.000 1.090 62 F CA -1.853 56.156 58.000 0.014 0.000 0.945 62 F CB 1.192 40.201 39.000 0.015 0.000 1.156 62 F HN -0.401 nan 8.300 nan 0.000 0.463 63 V N 6.718 126.284 119.914 -0.579 0.000 2.446 63 V HA 0.366 4.486 4.120 0.000 0.000 0.276 63 V C -0.018 175.666 176.094 -0.682 0.000 1.030 63 V CA 0.045 62.044 62.300 -0.502 0.000 1.033 63 V CB 0.198 31.798 31.823 -0.373 0.000 0.993 63 V HN 0.642 nan 8.190 nan 0.000 0.477 64 V N 2.514 122.238 119.914 -0.317 0.000 3.105 64 V HA 0.558 4.678 4.120 0.000 0.000 0.311 64 V C 1.098 177.143 176.094 -0.081 0.000 1.282 64 V CA -0.689 61.498 62.300 -0.189 0.000 1.065 64 V CB 1.325 33.119 31.823 -0.048 0.000 1.136 64 V HN 0.655 nan 8.190 nan 0.000 0.469 65 E N 0.816 121.019 120.200 0.004 0.000 3.079 65 E HA -0.395 3.955 4.350 0.000 0.000 0.208 65 E C 1.598 178.166 176.600 -0.053 0.000 0.922 65 E CA 2.703 59.114 56.400 0.018 0.000 1.679 65 E CB -1.326 28.407 29.700 0.056 0.000 1.651 65 E HN 1.061 nan 8.360 nan 0.000 0.398 66 G N 0.961 109.727 108.800 -0.056 0.000 2.877 66 G HA2 -0.316 3.644 3.960 0.000 0.000 0.211 66 G HA3 -0.316 3.644 3.960 0.000 0.000 0.211 66 G C 1.042 175.902 174.900 -0.067 0.000 1.367 66 G CA 1.971 47.032 45.100 -0.064 0.000 0.807 66 G HN 0.491 nan 8.290 nan 0.000 0.666 67 D N 0.251 120.610 120.400 -0.068 0.000 2.221 67 D HA -0.078 4.562 4.640 0.000 0.000 0.204 67 D C 2.323 178.575 176.300 -0.079 0.000 0.982 67 D CA 0.356 54.315 54.000 -0.069 0.000 0.857 67 D CB -0.164 40.593 40.800 -0.071 0.000 0.934 67 D HN 0.268 nan 8.370 nan 0.000 0.475 68 L N 0.336 121.499 121.223 -0.101 0.000 1.955 68 L HA -0.181 4.159 4.340 0.000 0.000 0.213 68 L C 2.319 179.155 176.870 -0.056 0.000 1.072 68 L CA 1.289 56.068 54.840 -0.102 0.000 0.755 68 L CB -0.022 41.965 42.059 -0.120 0.000 0.888 68 L HN -0.032 nan 8.230 nan 0.000 0.432 69 R N -0.411 120.060 120.500 -0.047 0.000 2.152 69 R HA -0.174 4.166 4.340 0.000 0.000 0.232 69 R C 2.138 178.418 176.300 -0.034 0.000 1.117 69 R CA 1.103 57.182 56.100 -0.034 0.000 0.981 69 R CB -0.869 29.400 30.300 -0.052 0.000 0.870 69 R HN 0.447 nan 8.270 nan 0.000 0.451 70 R N 0.931 121.405 120.500 -0.042 0.000 2.093 70 R HA -0.064 4.276 4.340 0.000 0.000 0.224 70 R C 2.012 178.297 176.300 -0.026 0.000 1.101 70 R CA 1.196 57.275 56.100 -0.034 0.000 0.979 70 R CB -0.016 30.261 30.300 -0.038 0.000 0.877 70 R HN 0.271 nan 8.270 nan 0.000 0.441 71 E N 0.337 120.518 120.200 -0.031 0.000 2.058 71 E HA -0.215 4.136 4.350 0.000 0.000 0.194 71 E C 1.771 178.366 176.600 -0.008 0.000 0.997 71 E CA 1.476 57.862 56.400 -0.024 0.000 0.801 71 E CB -0.018 29.660 29.700 -0.038 0.000 0.746 71 E HN 0.256 nan 8.360 nan 0.000 0.450 72 I N 1.299 121.866 120.570 -0.004 0.000 2.252 72 I HA -0.250 3.920 4.170 0.000 0.000 0.245 72 I C 2.638 178.768 176.117 0.021 0.000 1.102 72 I CA 1.497 62.805 61.300 0.015 0.000 1.385 72 I CB -0.601 37.410 38.000 0.020 0.000 1.064 72 I HN 0.178 nan 8.210 nan 0.000 0.414 73 S N 0.023 115.726 115.700 0.006 0.000 2.419 73 S HA -0.265 4.205 4.470 0.000 0.000 0.235 73 S C 1.972 176.578 174.600 0.009 0.000 1.019 73 S CA 1.473 59.675 58.200 0.003 0.000 0.982 73 S CB -0.614 62.578 63.200 -0.012 0.000 0.789 73 S HN 0.417 nan 8.310 nan 0.000 0.490 74 M N 2.482 122.086 119.600 0.007 0.000 2.248 74 M HA 0.195 4.675 4.480 0.000 0.000 0.265 74 M C 2.022 178.335 176.300 0.021 0.000 1.079 74 M CA 1.362 56.668 55.300 0.009 0.000 1.150 74 M CB -1.147 31.453 32.600 0.001 0.000 1.366 74 M HN 0.261 nan 8.290 nan 0.000 0.433 75 S N 0.936 116.651 115.700 0.025 0.000 2.365 75 S HA -0.179 4.291 4.470 0.000 0.000 0.225 75 S C 1.953 176.587 174.600 0.056 0.000 1.039 75 S CA 1.989 60.207 58.200 0.031 0.000 1.033 75 S CB -0.841 62.377 63.200 0.030 0.000 0.887 75 S HN 0.612 nan 8.310 nan 0.000 0.447 76 I N 1.338 121.966 120.570 0.096 0.000 2.208 76 I HA -0.203 3.967 4.170 0.000 0.000 0.245 76 I C 2.712 178.910 176.117 0.135 0.000 1.097 76 I CA 1.187 62.604 61.300 0.194 0.000 1.363 76 I CB -0.294 37.785 38.000 0.132 0.000 1.051 76 I HN 0.211 nan 8.210 nan 0.000 0.413 77 K N 1.001 121.438 120.400 0.063 0.000 2.057 77 K HA -0.159 4.161 4.320 0.000 0.000 0.206 77 K C 2.284 178.903 176.600 0.033 0.000 1.050 77 K CA 1.174 57.483 56.287 0.037 0.000 0.935 77 K CB -0.160 32.350 32.500 0.017 0.000 0.715 77 K HN 0.114 nan 8.250 nan 0.000 0.439 78 R N 0.860 121.378 120.500 0.029 0.000 2.120 78 R HA -0.026 4.314 4.340 0.000 0.000 0.234 78 R C 0.907 177.218 176.300 0.019 0.000 1.123 78 R CA 0.665 56.776 56.100 0.018 0.000 0.975 78 R CB -0.279 30.029 30.300 0.013 0.000 0.866 78 R HN 0.189 nan 8.270 nan 0.000 0.446 79 L N 0.741 121.981 121.223 0.029 0.000 2.648 79 L HA 0.222 4.562 4.340 0.000 0.000 0.238 79 L C 1.205 178.100 176.870 0.043 0.000 1.316 79 L CA 0.103 54.952 54.840 0.014 0.000 1.241 79 L CB 0.320 42.357 42.059 -0.036 0.000 1.499 79 L HN 0.151 nan 8.230 nan 0.000 0.411 80 M N -1.792 117.826 119.600 0.031 0.000 1.552 80 M HA -0.049 4.431 4.480 0.000 0.000 0.256 80 M C 0.121 176.431 176.300 0.016 0.000 0.881 80 M CA 0.366 55.684 55.300 0.029 0.000 0.967 80 M CB 0.480 33.103 32.600 0.039 0.000 1.941 80 M HN 0.179 nan 8.290 nan 0.000 0.737 81 D N 2.410 122.819 120.400 0.014 0.000 2.354 81 D HA 0.019 4.659 4.640 0.000 0.000 0.216 81 D C 0.081 176.387 176.300 0.009 0.000 0.970 81 D CA 1.060 55.066 54.000 0.010 0.000 0.905 81 D CB -0.240 40.565 40.800 0.009 0.000 0.903 81 D HN 0.297 nan 8.370 nan 0.000 0.508 82 L N -1.413 119.816 121.223 0.011 0.000 2.329 82 L HA 0.530 4.870 4.340 0.000 0.000 0.279 82 L C 1.329 178.207 176.870 0.014 0.000 1.014 82 L CA -1.039 53.808 54.840 0.012 0.000 0.814 82 L CB 1.417 43.483 42.059 0.013 0.000 1.257 82 L HN -0.257 nan 8.230 nan 0.000 0.424 83 G N 0.791 109.601 108.800 0.016 0.000 3.352 83 G HA2 0.181 4.141 3.960 0.000 0.000 0.236 83 G HA3 0.181 4.141 3.960 0.000 0.000 0.236 83 G C 0.307 175.227 174.900 0.033 0.000 1.324 83 G CA -0.131 44.980 45.100 0.020 0.000 1.404 83 G HN 0.784 nan 8.290 nan 0.000 0.542 84 C N -1.871 117.450 119.300 0.036 0.000 2.365 84 C HA 0.566 5.026 4.460 0.000 0.000 0.351 84 C C 1.455 176.494 174.990 0.082 0.000 1.240 84 C CA -1.800 57.256 59.018 0.063 0.000 2.062 84 C CB 0.300 28.070 27.740 0.051 0.000 2.387 84 C HN 0.503 nan 8.230 nan 0.000 0.537 85 Y N 2.274 122.575 120.300 0.002 0.000 1.938 85 Y HA -0.288 4.262 4.550 0.000 0.000 0.253 85 Y C 2.837 178.739 175.900 0.004 0.000 1.163 85 Y CA 2.734 60.837 58.100 0.005 0.000 1.086 85 Y CB -0.419 38.041 38.460 0.001 0.000 0.928 85 Y HN 0.799 nan 8.280 nan 0.000 0.493 86 R N -0.518 120.074 120.500 0.154 0.000 2.159 86 R HA -0.261 4.079 4.340 0.000 0.000 0.252 86 R C 2.414 178.663 176.300 -0.085 0.000 1.144 86 R CA 1.739 57.847 56.100 0.014 0.000 0.961 86 R CB -1.147 29.176 30.300 0.038 0.000 0.877 86 R HN 0.660 nan 8.270 nan 0.000 0.444 87 G N 0.062 108.839 108.800 -0.037 0.000 2.421 87 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 87 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 87 G C 1.422 176.318 174.900 -0.005 0.000 1.143 87 G CA 0.282 45.374 45.100 -0.014 0.000 0.784 87 G HN 0.159 nan 8.290 nan 0.000 0.541 88 L N -0.289 120.898 121.223 -0.060 0.000 2.044 88 L HA 0.053 4.393 4.340 0.000 0.000 0.205 88 L C 3.031 179.829 176.870 -0.120 0.000 1.075 88 L CA 0.518 55.311 54.840 -0.078 0.000 0.747 88 L CB -0.407 41.600 42.059 -0.087 0.000 0.903 88 L HN 0.027 nan 8.230 nan 0.000 0.435 89 R N -0.370 119.972 120.500 -0.264 0.000 2.200 89 R HA -0.182 4.158 4.340 0.000 0.000 0.234 89 R C 1.471 177.743 176.300 -0.047 0.000 1.127 89 R CA 0.961 56.906 56.100 -0.259 0.000 0.989 89 R CB -0.832 29.171 30.300 -0.495 0.000 0.869 89 R HN 0.368 nan 8.270 nan 0.000 0.459 90 H N 0.655 119.645 119.070 -0.133 0.000 2.566 90 H HA 0.061 4.617 4.556 0.000 0.000 0.280 90 H C 1.643 176.935 175.328 -0.060 0.000 1.042 90 H CA 0.461 56.463 56.048 -0.077 0.000 1.168 90 H CB 0.021 29.750 29.762 -0.055 0.000 1.340 90 H HN 0.278 nan 8.280 nan 0.000 0.597 91 R N -1.543 118.939 120.500 -0.031 0.000 2.551 91 R HA 0.176 4.516 4.340 0.000 0.000 0.202 91 R C 1.448 177.713 176.300 -0.057 0.000 0.861 91 R CA -0.308 55.759 56.100 -0.055 0.000 1.018 91 R CB -0.014 30.267 30.300 -0.031 0.000 1.435 91 R HN -0.051 nan 8.270 nan 0.000 0.659 92 R N 1.354 121.823 120.500 -0.053 0.000 2.343 92 R HA 0.025 4.365 4.340 0.000 0.000 0.202 92 R C 0.197 176.471 176.300 -0.044 0.000 1.023 92 R CA 0.901 56.974 56.100 -0.044 0.000 1.084 92 R CB -0.310 29.965 30.300 -0.042 0.000 0.956 92 R HN 0.667 nan 8.270 nan 0.000 0.478 93 G N 0.685 109.451 108.800 -0.057 0.000 2.175 93 G HA2 -0.288 3.672 3.960 0.000 0.000 0.265 93 G HA3 -0.288 3.672 3.960 0.000 0.000 0.265 93 G C 0.120 174.997 174.900 -0.038 0.000 0.979 93 G CA 0.669 45.736 45.100 -0.056 0.000 0.663 93 G HN 0.310 nan 8.290 nan 0.000 0.533 94 L N 0.784 121.988 121.223 -0.032 0.000 2.375 94 L HA 0.571 4.911 4.340 0.000 0.000 0.268 94 L C -1.351 175.521 176.870 0.003 0.000 1.058 94 L CA -2.597 52.234 54.840 -0.014 0.000 0.803 94 L CB 0.710 42.758 42.059 -0.018 0.000 1.212 94 L HN -0.109 nan 8.230 nan 0.000 0.451 95 P HA 0.022 nan 4.420 nan 0.000 0.271 95 P C -0.322 177.010 177.300 0.053 0.000 1.233 95 P CA -0.093 63.036 63.100 0.047 0.000 0.789 95 P CB 1.142 32.870 31.700 0.046 0.000 0.951 96 V N 0.591 120.552 119.914 0.077 0.000 2.947 96 V HA 0.312 4.432 4.120 0.000 0.000 0.381 96 V C 0.512 176.665 176.094 0.097 0.000 1.376 96 V CA -0.055 62.291 62.300 0.076 0.000 1.292 96 V CB -0.514 31.325 31.823 0.025 0.000 1.295 96 V HN 0.530 nan 8.190 nan 0.000 0.617 97 R N 1.246 121.801 120.500 0.093 0.000 2.734 97 R HA 0.449 4.789 4.340 0.000 0.000 0.242 97 R C 0.652 176.989 176.300 0.062 0.000 1.617 97 R CA -0.067 56.076 56.100 0.071 0.000 1.572 97 R CB 1.516 31.845 30.300 0.048 0.000 1.477 97 R HN 0.545 nan 8.270 nan 0.000 0.707 98 G N 2.371 111.215 108.800 0.073 0.000 2.274 98 G HA2 -0.311 3.649 3.960 0.000 0.000 0.251 98 G HA3 -0.311 3.649 3.960 0.000 0.000 0.251 98 G C -0.472 174.455 174.900 0.045 0.000 0.836 98 G CA 0.222 45.352 45.100 0.050 0.000 1.246 98 G HN 0.447 nan 8.290 nan 0.000 0.355 99 Q N -0.660 119.172 119.800 0.053 0.000 2.295 99 Q HA 0.446 4.786 4.340 0.000 0.000 0.268 99 Q C 0.291 176.316 176.000 0.042 0.000 1.010 99 Q CA -1.038 54.791 55.803 0.042 0.000 0.856 99 Q CB 1.718 30.482 28.738 0.042 0.000 1.349 99 Q HN 0.846 nan 8.270 nan 0.000 0.412 100 R N -0.014 120.505 120.500 0.031 0.000 2.679 100 R HA 0.266 4.606 4.340 0.000 0.000 0.268 100 R C -0.428 175.890 176.300 0.030 0.000 1.044 100 R CA 0.276 56.393 56.100 0.029 0.000 1.105 100 R CB 0.105 30.417 30.300 0.021 0.000 0.989 100 R HN 0.579 nan 8.270 nan 0.000 0.447 101 T N 0.456 115.028 114.554 0.030 0.000 3.215 101 T HA 0.134 4.484 4.350 0.000 0.000 0.271 101 T C 0.484 175.196 174.700 0.020 0.000 1.012 101 T CA -0.629 61.487 62.100 0.027 0.000 0.899 101 T CB 0.043 68.931 68.868 0.033 0.000 1.089 101 T HN 0.706 nan 8.240 nan 0.000 0.552 102 K N 0.492 120.903 120.400 0.018 0.000 2.399 102 K HA 0.217 4.537 4.320 0.000 0.000 0.196 102 K C -0.031 176.576 176.600 0.012 0.000 1.103 102 K CA 0.072 56.368 56.287 0.014 0.000 0.986 102 K CB 0.432 32.940 32.500 0.013 0.000 0.952 102 K HN 0.180 nan 8.250 nan 0.000 0.541 103 T N 1.989 116.551 114.554 0.012 0.000 2.894 103 T HA 0.253 4.603 4.350 0.000 0.000 0.309 103 T C -1.427 173.280 174.700 0.011 0.000 1.208 103 T CA -0.902 61.204 62.100 0.010 0.000 1.016 103 T CB 1.386 70.260 68.868 0.009 0.000 1.192 103 T HN 0.198 nan 8.240 nan 0.000 0.491 104 N N 0.685 119.391 118.700 0.010 0.000 2.498 104 N HA -0.150 4.590 4.740 0.000 0.000 0.297 104 N C 0.059 175.576 175.510 0.012 0.000 1.338 104 N CA 0.771 53.827 53.050 0.010 0.000 0.681 104 N CB -0.978 37.515 38.487 0.010 0.000 0.952 104 N HN 1.011 nan 8.380 nan 0.000 0.524 105 A N 1.323 124.149 122.820 0.011 0.000 2.699 105 A HA 0.100 4.420 4.320 0.000 0.000 0.242 105 A C 0.670 178.258 177.584 0.008 0.000 1.142 105 A CA -0.391 51.653 52.037 0.011 0.000 1.008 105 A CB 0.559 19.566 19.000 0.012 0.000 1.232 105 A HN 0.258 nan 8.150 nan 0.000 0.574 106 R N 1.158 121.661 120.500 0.007 0.000 4.886 106 R HA 0.248 4.588 4.340 0.000 0.000 0.181 106 R C -0.001 176.302 176.300 0.004 0.000 1.989 106 R CA 0.772 56.875 56.100 0.004 0.000 1.623 106 R CB -1.188 29.114 30.300 0.004 0.000 1.383 106 R HN 0.407 nan 8.270 nan 0.000 0.847 107 T N -1.472 113.085 114.554 0.005 0.000 3.525 107 T HA 0.037 4.387 4.350 0.000 0.000 0.286 107 T C 1.451 176.153 174.700 0.003 0.000 0.944 107 T CA -0.243 61.860 62.100 0.006 0.000 1.063 107 T CB 0.166 69.040 68.868 0.011 0.000 1.179 107 T HN 0.189 nan 8.240 nan 0.000 0.493 108 R N 2.253 122.755 120.500 0.004 0.000 2.246 108 R HA 0.146 4.486 4.340 0.000 0.000 0.199 108 R C 1.110 177.402 176.300 -0.012 0.000 0.984 108 R CA 1.075 57.174 56.100 -0.001 0.000 1.015 108 R CB 0.105 30.411 30.300 0.009 0.000 0.930 108 R HN 0.285 nan 8.270 nan 0.000 0.475 109 K N -1.680 118.715 120.400 -0.008 0.000 2.506 109 K HA 0.429 4.749 4.320 0.000 0.000 0.204 109 K C 0.389 176.983 176.600 -0.009 0.000 1.045 109 K CA 0.044 56.324 56.287 -0.011 0.000 1.074 109 K CB 0.260 32.755 32.500 -0.008 0.000 0.842 109 K HN 0.130 nan 8.250 nan 0.000 0.514 110 G N 2.021 110.817 108.800 -0.007 0.000 2.692 110 G HA2 -0.238 3.722 3.960 0.000 0.000 0.248 110 G HA3 -0.238 3.722 3.960 0.000 0.000 0.248 110 G C -2.438 172.460 174.900 -0.003 0.000 1.340 110 G CA -0.330 44.766 45.100 -0.006 0.000 0.896 110 G HN 0.269 nan 8.290 nan 0.000 0.570 111 P HA 0.259 nan 4.420 nan 0.000 0.273 111 P C 0.162 177.461 177.300 -0.002 0.000 1.250 111 P CA -0.231 62.868 63.100 -0.001 0.000 0.793 111 P CB 0.552 32.251 31.700 -0.001 0.000 1.011 112 R N 0.802 121.302 120.500 -0.001 0.000 2.541 112 R HA 0.355 4.695 4.340 0.000 0.000 0.263 112 R C -0.599 175.700 176.300 -0.001 0.000 1.112 112 R CA -0.574 55.526 56.100 -0.001 0.000 1.170 112 R CB 0.234 30.534 30.300 0.001 0.000 1.167 112 R HN 0.281 nan 8.270 nan 0.000 0.582 113 K N 1.972 122.371 120.400 -0.001 0.000 2.533 113 K HA 0.302 4.622 4.320 0.000 0.000 0.207 113 K C -1.813 174.787 176.600 -0.001 0.000 1.052 113 K CA -1.191 55.095 56.287 -0.002 0.000 1.030 113 K CB 0.760 33.258 32.500 -0.002 0.000 1.522 113 K HN 0.595 nan 8.250 nan 0.000 0.543 114 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