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 2vho_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARIAGINIPD HKHAVIALTS IYGVGKTRSK AILAAAGIAE DVKISELSEG DATA SEQUENCE QIDTLRDEVA KFVVEGDLRR EISMSIKRLM DLGCYRGLRH RRGLPVRGQR DATA SEQUENCE TKTNARTRKG PRKPI 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 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 R N -0.113 120.383 120.500 -0.006 0.000 2.066 2 R HA 0.550 4.890 4.340 0.000 0.000 0.224 2 R C 1.156 177.447 176.300 -0.015 0.000 1.122 2 R CA 1.327 57.420 56.100 -0.011 0.000 0.974 2 R CB -0.166 30.132 30.300 -0.005 0.000 0.871 2 R HN 0.664 nan 8.270 nan 0.000 0.435 3 I N -1.684 118.880 120.570 -0.009 0.000 4.882 3 I HA -0.411 3.759 4.170 0.000 0.000 0.038 3 I C 0.804 176.919 176.117 -0.003 0.000 0.635 3 I CA 1.403 62.699 61.300 -0.008 0.000 0.337 3 I CB -1.215 36.776 38.000 -0.015 0.000 0.393 3 I HN 0.260 nan 8.210 nan 0.000 0.151 4 A N 1.572 124.387 122.820 -0.008 0.000 2.310 4 A HA 0.517 4.837 4.320 0.000 0.000 0.230 4 A C 1.470 179.062 177.584 0.014 0.000 1.294 4 A CA 1.462 53.501 52.037 0.003 0.000 0.898 4 A CB -0.855 18.143 19.000 -0.003 0.000 0.917 4 A HN 1.867 nan 8.150 nan 0.000 0.491 5 G N -0.426 108.381 108.800 0.010 0.000 2.148 5 G HA2 -0.236 3.724 3.960 0.000 0.000 0.254 5 G HA3 -0.236 3.724 3.960 0.000 0.000 0.254 5 G C 0.027 174.941 174.900 0.023 0.000 0.981 5 G CA 0.517 45.628 45.100 0.019 0.000 0.670 5 G HN 1.392 nan 8.290 nan 0.000 0.528 6 I N -4.582 115.993 120.570 0.007 0.000 2.743 6 I HA 0.545 4.715 4.170 0.000 0.000 0.292 6 I C -0.573 175.519 176.117 -0.043 0.000 1.343 6 I CA -1.292 60.009 61.300 0.001 0.000 1.038 6 I CB 1.720 39.743 38.000 0.039 0.000 1.311 6 I HN -0.034 nan 8.210 nan 0.000 0.426 7 N N 3.492 122.172 118.700 -0.034 0.000 4.066 7 N HA -0.148 4.592 4.740 0.000 0.000 0.315 7 N C -0.798 174.688 175.510 -0.040 0.000 2.196 7 N CA 0.979 54.000 53.050 -0.049 0.000 2.981 7 N CB -0.238 38.188 38.487 -0.102 0.000 0.306 7 N HN 0.855 nan 8.380 nan 0.000 0.757 8 I N -0.412 120.143 120.570 -0.024 0.000 2.479 8 I HA 0.389 4.559 4.170 0.000 0.000 0.279 8 I C -1.918 174.193 176.117 -0.010 0.000 1.102 8 I CA -1.868 59.423 61.300 -0.015 0.000 1.196 8 I CB 1.073 39.071 38.000 -0.004 0.000 1.427 8 I HN 0.197 nan 8.210 nan 0.000 0.503 9 P HA 0.185 nan 4.420 nan 0.000 0.262 9 P C -0.746 176.558 177.300 0.006 0.000 1.455 9 P CA 0.483 63.576 63.100 -0.011 0.000 1.217 9 P CB 0.459 32.143 31.700 -0.026 0.000 1.625 10 D N 0.441 120.858 120.400 0.028 0.000 2.392 10 D HA 0.159 4.799 4.640 0.000 0.000 0.246 10 D C 0.466 176.835 176.300 0.114 0.000 1.013 10 D CA -0.639 53.396 54.000 0.058 0.000 0.993 10 D CB 0.453 41.299 40.800 0.076 0.000 1.219 10 D HN 0.261 nan 8.370 nan 0.000 0.538 11 H N -0.382 118.678 119.070 -0.016 0.000 2.404 11 H HA -0.181 4.375 4.556 0.000 0.000 0.323 11 H C -0.075 175.252 175.328 -0.002 0.000 1.029 11 H CA 1.103 57.141 56.048 -0.017 0.000 1.111 11 H CB -0.465 29.290 29.762 -0.012 0.000 1.524 11 H HN -0.034 nan 8.280 nan 0.000 0.394 12 K N -0.741 119.676 120.400 0.029 0.000 2.208 12 K HA 0.433 4.753 4.320 0.000 0.000 0.240 12 K C 0.709 177.320 176.600 0.018 0.000 1.088 12 K CA -0.799 55.521 56.287 0.056 0.000 0.902 12 K CB 0.822 33.358 32.500 0.061 0.000 1.355 12 K HN 0.246 nan 8.250 nan 0.000 0.526 13 H N -0.847 118.204 119.070 -0.033 0.000 2.509 13 H HA 0.191 4.747 4.556 0.000 0.000 0.360 13 H C 1.051 176.355 175.328 -0.039 0.000 1.398 13 H CA 0.235 56.260 56.048 -0.039 0.000 1.429 13 H CB 1.439 31.184 29.762 -0.029 0.000 1.611 13 H HN 0.667 nan 8.280 nan 0.000 0.606 14 A N 0.663 123.526 122.820 0.073 0.000 1.821 14 A HA -0.108 4.212 4.320 0.000 0.000 0.215 14 A C 2.283 179.889 177.584 0.036 0.000 1.214 14 A CA 1.576 53.629 52.037 0.026 0.000 0.608 14 A CB -0.879 18.130 19.000 0.016 0.000 0.862 14 A HN 0.413 nan 8.150 nan 0.000 0.448 15 V N -0.328 119.616 119.914 0.050 0.000 3.052 15 V HA -0.002 4.118 4.120 0.000 0.000 0.254 15 V C 2.184 178.286 176.094 0.013 0.000 1.100 15 V CA 0.911 63.223 62.300 0.020 0.000 1.112 15 V CB -0.186 31.644 31.823 0.011 0.000 0.738 15 V HN 0.544 nan 8.190 nan 0.000 0.469 16 I N 0.164 120.756 120.570 0.037 0.000 2.493 16 I HA -0.155 4.015 4.170 0.000 0.000 0.254 16 I C 2.203 178.325 176.117 0.009 0.000 1.160 16 I CA 1.389 62.690 61.300 0.001 0.000 1.445 16 I CB 0.039 38.014 38.000 -0.041 0.000 1.086 16 I HN 0.336 nan 8.210 nan 0.000 0.433 17 A N -0.537 122.299 122.820 0.026 0.000 2.197 17 A HA 0.104 4.424 4.320 0.000 0.000 0.210 17 A C 2.028 179.600 177.584 -0.019 0.000 1.180 17 A CA -0.091 51.950 52.037 0.006 0.000 0.846 17 A CB -0.257 18.753 19.000 0.018 0.000 0.884 17 A HN 0.380 nan 8.150 nan 0.000 0.487 18 L N 0.661 121.873 121.223 -0.018 0.000 2.362 18 L HA -0.076 4.264 4.340 0.000 0.000 0.219 18 L C 2.377 179.216 176.870 -0.052 0.000 1.134 18 L CA 1.765 56.584 54.840 -0.034 0.000 0.807 18 L CB -0.060 41.984 42.059 -0.026 0.000 0.927 18 L HN 0.557 nan 8.230 nan 0.000 0.447 19 T N -4.666 109.859 114.554 -0.047 0.000 3.252 19 T HA -0.053 4.297 4.350 0.000 0.000 0.250 19 T C 1.514 176.173 174.700 -0.067 0.000 1.123 19 T CA 0.735 62.801 62.100 -0.056 0.000 1.006 19 T CB 0.039 68.881 68.868 -0.043 0.000 0.992 19 T HN 0.180 nan 8.240 nan 0.000 0.547 20 S N 0.076 115.726 115.700 -0.084 0.000 2.575 20 S HA 0.331 4.801 4.470 0.000 0.000 0.215 20 S C 0.772 175.244 174.600 -0.214 0.000 0.966 20 S CA -0.659 57.470 58.200 -0.118 0.000 0.911 20 S CB -0.664 62.474 63.200 -0.104 0.000 0.780 20 S HN 0.625 nan 8.310 nan 0.000 0.514 21 I N 0.650 121.111 120.570 -0.183 0.000 3.246 21 I HA -0.003 4.167 4.170 0.000 0.000 0.280 21 I C -0.069 175.913 176.117 -0.225 0.000 1.239 21 I CA -0.028 61.137 61.300 -0.225 0.000 1.336 21 I CB 0.139 38.067 38.000 -0.119 0.000 1.383 21 I HN 0.170 nan 8.210 nan 0.000 0.617 22 Y N 1.504 121.788 120.300 -0.027 0.000 2.817 22 Y HA 0.440 4.990 4.550 -0.000 0.000 0.339 22 Y C 0.954 176.832 175.900 -0.036 0.000 1.281 22 Y CA -0.420 57.666 58.100 -0.024 0.000 1.564 22 Y CB 0.300 38.754 38.460 -0.010 0.000 1.628 22 Y HN 0.771 nan 8.280 nan 0.000 0.489 23 G N 0.405 109.236 108.800 0.052 0.000 4.112 23 G HA2 0.187 4.147 3.960 0.000 0.000 0.223 23 G HA3 0.187 4.147 3.960 0.000 0.000 0.223 23 G C -1.038 173.747 174.900 -0.191 0.000 0.883 23 G CA -0.026 45.046 45.100 -0.047 0.000 1.195 23 G HN 0.442 nan 8.290 nan 0.000 0.730 24 V N -2.442 117.391 119.914 -0.134 0.000 3.120 24 V HA 1.031 5.151 4.120 0.000 0.000 0.303 24 V C 0.372 176.408 176.094 -0.098 0.000 1.238 24 V CA -0.002 62.198 62.300 -0.168 0.000 1.008 24 V CB 1.505 33.236 31.823 -0.153 0.000 1.064 24 V HN 0.961 nan 8.190 nan 0.000 0.434 25 G N 1.110 109.854 108.800 -0.093 0.000 3.122 25 G HA2 0.490 4.450 3.960 0.000 0.000 0.180 25 G HA3 0.490 4.450 3.960 0.000 0.000 0.180 25 G C -0.042 174.829 174.900 -0.048 0.000 1.279 25 G CA -0.555 44.513 45.100 -0.054 0.000 0.987 25 G HN 0.792 nan 8.290 nan 0.000 0.589 26 K N -0.553 119.826 120.400 -0.034 0.000 2.417 26 K HA 0.166 4.486 4.320 0.000 0.000 0.196 26 K C 1.513 178.099 176.600 -0.025 0.000 1.023 26 K CA 0.225 56.495 56.287 -0.029 0.000 1.122 26 K CB 0.569 33.054 32.500 -0.024 0.000 0.850 26 K HN 0.287 nan 8.250 nan 0.000 0.521 27 T N 0.081 114.620 114.554 -0.026 0.000 3.087 27 T HA 0.041 4.391 4.350 0.000 0.000 0.237 27 T C 1.648 176.337 174.700 -0.019 0.000 0.990 27 T CA 0.091 62.182 62.100 -0.015 0.000 1.160 27 T CB 0.245 69.111 68.868 -0.003 0.000 0.923 27 T HN 0.004 nan 8.240 nan 0.000 0.442 28 R N 2.222 122.696 120.500 -0.043 0.000 2.189 28 R HA 0.025 4.365 4.340 0.000 0.000 0.223 28 R C 1.549 177.813 176.300 -0.059 0.000 1.092 28 R CA 1.095 57.159 56.100 -0.060 0.000 0.989 28 R CB -0.401 29.793 30.300 -0.177 0.000 0.876 28 R HN 0.444 nan 8.270 nan 0.000 0.457 29 S N -0.650 115.014 115.700 -0.060 0.000 2.526 29 S HA 0.224 4.694 4.470 0.000 0.000 0.247 29 S C 0.751 175.336 174.600 -0.025 0.000 1.076 29 S CA -0.469 57.703 58.200 -0.046 0.000 1.105 29 S CB 0.479 63.645 63.200 -0.056 0.000 0.793 29 S HN 0.183 nan 8.310 nan 0.000 0.458 30 K N -0.556 119.835 120.400 -0.016 0.000 2.554 30 K HA 0.461 4.781 4.320 0.000 0.000 0.211 30 K C 1.162 177.762 176.600 0.001 0.000 1.226 30 K CA 0.595 56.878 56.287 -0.007 0.000 1.025 30 K CB 0.349 32.843 32.500 -0.010 0.000 1.021 30 K HN 0.375 nan 8.250 nan 0.000 0.600 31 A N 0.660 123.483 122.820 0.005 0.000 2.127 31 A HA 0.195 4.515 4.320 0.000 0.000 0.204 31 A C 1.579 179.172 177.584 0.014 0.000 1.243 31 A CA -0.235 51.809 52.037 0.013 0.000 0.887 31 A CB -0.128 18.884 19.000 0.021 0.000 0.933 31 A HN 0.286 nan 8.150 nan 0.000 0.479 32 I N -0.120 120.458 120.570 0.013 0.000 2.208 32 I HA -0.227 3.943 4.170 0.000 0.000 0.245 32 I C 2.058 178.180 176.117 0.009 0.000 1.097 32 I CA 1.346 62.654 61.300 0.014 0.000 1.363 32 I CB 0.012 38.018 38.000 0.010 0.000 1.051 32 I HN 0.314 nan 8.210 nan 0.000 0.413 33 L N 0.673 121.899 121.223 0.005 0.000 2.141 33 L HA -0.124 4.216 4.340 0.000 0.000 0.209 33 L C 2.480 179.354 176.870 0.006 0.000 1.094 33 L CA 1.082 55.925 54.840 0.005 0.000 0.763 33 L CB -0.575 41.487 42.059 0.004 0.000 0.908 33 L HN 0.305 nan 8.230 nan 0.000 0.437 34 A N -0.496 122.328 122.820 0.008 0.000 2.264 34 A HA 0.171 4.491 4.320 0.000 0.000 0.207 34 A C 1.389 178.979 177.584 0.009 0.000 1.196 34 A CA 1.212 53.254 52.037 0.008 0.000 0.778 34 A CB -0.471 18.534 19.000 0.009 0.000 0.779 34 A HN 0.395 nan 8.150 nan 0.000 0.483 35 A N -2.169 120.657 122.820 0.010 0.000 2.524 35 A HA 0.646 4.966 4.320 0.000 0.000 0.267 35 A C 0.800 178.389 177.584 0.008 0.000 0.881 35 A CA 0.658 52.701 52.037 0.010 0.000 1.077 35 A CB -0.158 18.851 19.000 0.014 0.000 1.220 35 A HN 1.050 nan 8.150 nan 0.000 0.488 36 A N -1.639 121.184 122.820 0.006 0.000 2.600 36 A HA 0.506 4.827 4.320 0.000 0.000 0.252 36 A C 1.660 179.245 177.584 0.001 0.000 1.200 36 A CA 0.837 52.877 52.037 0.004 0.000 0.981 36 A CB -0.293 18.708 19.000 0.002 0.000 1.207 36 A HN 1.923 nan 8.150 nan 0.000 0.577 37 G N -0.139 108.663 108.800 0.002 0.000 2.228 37 G HA2 -0.244 3.716 3.960 0.000 0.000 0.270 37 G HA3 -0.244 3.716 3.960 0.000 0.000 0.270 37 G C 0.089 174.988 174.900 -0.001 0.000 0.976 37 G CA 0.733 45.833 45.100 0.000 0.000 0.636 37 G HN 0.450 nan 8.290 nan 0.000 0.542 38 I N 1.693 122.262 120.570 -0.002 0.000 2.331 38 I HA 0.666 4.836 4.170 0.000 0.000 0.292 38 I C 1.224 177.340 176.117 -0.001 0.000 0.998 38 I CA -0.898 60.399 61.300 -0.005 0.000 1.267 38 I CB 0.383 38.378 38.000 -0.009 0.000 1.386 38 I HN 0.322 nan 8.210 nan 0.000 0.476 39 A N 6.481 129.300 122.820 -0.001 0.000 2.339 39 A HA 0.141 4.461 4.320 0.000 0.000 0.272 39 A C 0.760 178.354 177.584 0.016 0.000 1.182 39 A CA 0.176 52.218 52.037 0.007 0.000 0.819 39 A CB 0.139 19.142 19.000 0.006 0.000 1.115 39 A HN 0.773 nan 8.150 nan 0.000 0.512 40 E N -0.595 119.628 120.200 0.039 0.000 2.624 40 E HA 0.140 4.490 4.350 0.000 0.000 0.210 40 E C -1.062 175.646 176.600 0.180 0.000 0.997 40 E CA -0.044 56.405 56.400 0.080 0.000 0.999 40 E CB 0.433 30.172 29.700 0.065 0.000 1.040 40 E HN 0.561 nan 8.360 nan 0.000 0.469 41 D N 1.819 122.269 120.400 0.084 0.000 2.980 41 D HA 0.116 4.756 4.640 0.000 0.000 0.333 41 D C 0.033 176.257 176.300 -0.126 0.000 1.356 41 D CA 0.128 54.164 54.000 0.061 0.000 0.847 41 D CB 1.148 41.990 40.800 0.070 0.000 1.122 41 D HN 0.012 nan 8.370 nan 0.000 0.475 42 V N -2.583 117.194 119.914 -0.228 0.000 3.112 42 V HA 0.650 4.770 4.120 0.000 0.000 0.310 42 V C -1.102 174.806 176.094 -0.310 0.000 1.364 42 V CA -1.115 61.044 62.300 -0.236 0.000 1.058 42 V CB 2.085 33.831 31.823 -0.129 0.000 1.079 42 V HN -0.257 nan 8.190 nan 0.000 0.463 43 K N 0.746 120.994 120.400 -0.254 0.000 2.259 43 K HA 0.720 5.040 4.320 0.000 0.000 0.252 43 K C -0.369 176.115 176.600 -0.194 0.000 0.936 43 K CA -0.591 55.527 56.287 -0.282 0.000 0.810 43 K CB 1.385 33.631 32.500 -0.423 0.000 1.143 43 K HN 0.693 nan 8.250 nan 0.000 0.427 44 I N -0.097 120.381 120.570 -0.153 0.000 3.600 44 I HA 0.092 4.262 4.170 0.000 0.000 0.300 44 I C 0.884 176.964 176.117 -0.062 0.000 1.284 44 I CA 0.510 61.760 61.300 -0.083 0.000 1.259 44 I CB -1.053 36.919 38.000 -0.046 0.000 1.081 44 I HN 0.505 nan 8.210 nan 0.000 0.465 45 S N 0.181 115.823 115.700 -0.096 0.000 2.648 45 S HA 0.039 4.509 4.470 0.000 0.000 0.270 45 S C 1.729 176.299 174.600 -0.050 0.000 1.082 45 S CA 0.282 58.459 58.200 -0.038 0.000 1.116 45 S CB -0.013 63.204 63.200 0.027 0.000 1.040 45 S HN 0.497 nan 8.310 nan 0.000 0.572 46 E N 1.205 121.347 120.200 -0.096 0.000 2.106 46 E HA 0.016 4.366 4.350 0.000 0.000 0.192 46 E C 0.550 177.117 176.600 -0.054 0.000 0.984 46 E CA 0.860 57.214 56.400 -0.077 0.000 0.806 46 E CB -0.195 29.440 29.700 -0.107 0.000 0.750 46 E HN 0.340 nan 8.360 nan 0.000 0.458 47 L N -0.130 121.060 121.223 -0.056 0.000 2.425 47 L HA 0.201 4.541 4.340 0.000 0.000 0.225 47 L C 0.865 177.719 176.870 -0.026 0.000 1.222 47 L CA 0.387 55.204 54.840 -0.039 0.000 0.832 47 L CB 0.662 42.698 42.059 -0.039 0.000 1.238 47 L HN 0.135 nan 8.230 nan 0.000 0.533 48 S N -1.858 113.830 115.700 -0.019 0.000 4.310 48 S HA 0.126 4.596 4.470 0.000 0.000 0.230 48 S C 0.784 175.378 174.600 -0.010 0.000 1.101 48 S CA 0.005 58.198 58.200 -0.013 0.000 1.153 48 S CB -0.027 63.167 63.200 -0.011 0.000 1.962 48 S HN 0.554 nan 8.310 nan 0.000 0.593 49 E N 1.410 121.605 120.200 -0.008 0.000 2.038 49 E HA 0.196 4.546 4.350 0.000 0.000 0.190 49 E C 1.535 178.131 176.600 -0.006 0.000 0.967 49 E CA 1.390 57.787 56.400 -0.006 0.000 0.816 49 E CB -0.974 28.724 29.700 -0.004 0.000 0.784 49 E HN 0.584 nan 8.360 nan 0.000 0.456 50 G N -0.081 108.715 108.800 -0.006 0.000 3.135 50 G HA2 -0.084 3.876 3.960 0.000 0.000 0.208 50 G HA3 -0.084 3.876 3.960 0.000 0.000 0.208 50 G C 0.747 175.642 174.900 -0.008 0.000 1.212 50 G CA 0.220 45.316 45.100 -0.006 0.000 0.928 50 G HN 0.129 nan 8.290 nan 0.000 0.500 51 Q N -0.901 118.893 119.800 -0.010 0.000 2.245 51 Q HA 0.153 4.493 4.340 0.000 0.000 0.172 51 Q C 1.480 177.473 176.000 -0.013 0.000 0.604 51 Q CA -0.260 55.535 55.803 -0.013 0.000 0.812 51 Q CB -0.309 28.417 28.738 -0.019 0.000 1.149 51 Q HN 0.334 nan 8.270 nan 0.000 0.467 52 I N 2.380 122.942 120.570 -0.014 0.000 3.564 52 I HA -0.054 4.116 4.170 0.000 0.000 0.294 52 I C 1.187 177.299 176.117 -0.008 0.000 1.289 52 I CA 1.060 62.352 61.300 -0.013 0.000 1.325 52 I CB 0.032 38.023 38.000 -0.015 0.000 1.039 52 I HN 0.241 nan 8.210 nan 0.000 0.474 53 D N -0.951 119.445 120.400 -0.006 0.000 2.455 53 D HA -0.042 4.598 4.640 0.000 0.000 0.228 53 D C 1.789 178.088 176.300 -0.002 0.000 1.070 53 D CA 1.109 55.107 54.000 -0.003 0.000 0.881 53 D CB 0.397 41.196 40.800 -0.003 0.000 1.087 53 D HN 0.342 nan 8.370 nan 0.000 0.498 54 T N -0.952 113.600 114.554 -0.002 0.000 3.227 54 T HA 0.053 4.403 4.350 0.000 0.000 0.257 54 T C 1.941 176.641 174.700 0.001 0.000 1.162 54 T CA 0.406 62.506 62.100 -0.001 0.000 1.051 54 T CB -0.220 68.647 68.868 -0.001 0.000 0.953 54 T HN 0.118 nan 8.240 nan 0.000 0.535 55 L N -0.704 120.519 121.223 -0.000 0.000 2.349 55 L HA 0.367 4.707 4.340 0.000 0.000 0.200 55 L C 2.774 179.647 176.870 0.004 0.000 1.064 55 L CA -0.134 54.706 54.840 0.001 0.000 0.821 55 L CB -0.255 41.802 42.059 -0.003 0.000 1.027 55 L HN 0.026 nan 8.230 nan 0.000 0.476 56 R N 0.524 121.026 120.500 0.003 0.000 2.397 56 R HA -0.148 4.192 4.340 0.000 0.000 0.213 56 R C 1.225 177.531 176.300 0.010 0.000 1.102 56 R CA 0.742 56.846 56.100 0.005 0.000 1.040 56 R CB -0.364 29.938 30.300 0.003 0.000 0.844 56 R HN 0.326 nan 8.270 nan 0.000 0.478 57 D N 1.177 121.583 120.400 0.011 0.000 2.146 57 D HA -0.118 4.522 4.640 0.000 0.000 0.209 57 D C 0.449 176.760 176.300 0.019 0.000 0.973 57 D CA 0.726 54.734 54.000 0.013 0.000 0.860 57 D CB 0.092 40.899 40.800 0.011 0.000 1.015 57 D HN 0.111 nan 8.370 nan 0.000 0.465 58 E N 0.528 120.740 120.200 0.020 0.000 1.858 58 E HA 0.091 4.441 4.350 0.000 0.000 0.278 58 E C 0.288 176.909 176.600 0.035 0.000 1.172 58 E CA -0.137 56.280 56.400 0.028 0.000 1.127 58 E CB -0.005 29.711 29.700 0.026 0.000 1.084 58 E HN 0.047 nan 8.360 nan 0.000 0.455 59 V N 2.604 122.543 119.914 0.042 0.000 3.110 59 V HA 0.195 4.315 4.120 0.000 0.000 0.233 59 V C 1.259 177.397 176.094 0.072 0.000 1.550 59 V CA 0.859 63.189 62.300 0.050 0.000 1.186 59 V CB 0.217 32.059 31.823 0.031 0.000 1.052 59 V HN 0.469 nan 8.190 nan 0.000 0.452 60 A N 0.843 123.698 122.820 0.058 0.000 2.264 60 A HA 0.081 4.401 4.320 0.000 0.000 0.207 60 A C 1.806 179.432 177.584 0.070 0.000 1.196 60 A CA 0.922 52.995 52.037 0.061 0.000 0.778 60 A CB -0.482 18.542 19.000 0.040 0.000 0.779 60 A HN 0.529 nan 8.150 nan 0.000 0.483 61 K N -0.166 120.288 120.400 0.090 0.000 1.970 61 K HA -0.110 4.210 4.320 0.000 0.000 0.225 61 K C 0.592 177.248 176.600 0.093 0.000 1.045 61 K CA 0.844 57.184 56.287 0.088 0.000 1.002 61 K CB -0.703 31.877 32.500 0.133 0.000 0.743 61 K HN 0.437 nan 8.250 nan 0.000 0.445 62 F N 0.639 120.596 119.950 0.011 0.000 2.579 62 F HA -0.105 4.422 4.527 0.000 0.000 0.311 62 F C 0.832 176.640 175.800 0.014 0.000 1.272 62 F CA 0.114 58.122 58.000 0.013 0.000 1.335 62 F CB 0.288 39.297 39.000 0.016 0.000 1.191 62 F HN -0.205 nan 8.300 nan 0.000 0.575 63 V N 3.256 123.312 119.914 0.237 0.000 2.239 63 V HA 0.294 4.414 4.120 0.000 0.000 0.267 63 V C -0.386 175.809 176.094 0.169 0.000 1.056 63 V CA -0.535 61.852 62.300 0.144 0.000 0.830 63 V CB 0.251 32.119 31.823 0.074 0.000 1.090 63 V HN 0.569 nan 8.190 nan 0.000 0.459 64 V N 0.941 120.942 119.914 0.146 0.000 3.093 64 V HA 0.833 4.953 4.120 0.000 0.000 0.320 64 V C 0.612 176.763 176.094 0.095 0.000 1.093 64 V CA -0.444 61.926 62.300 0.118 0.000 1.016 64 V CB 1.677 33.553 31.823 0.089 0.000 1.096 64 V HN 0.663 nan 8.190 nan 0.000 0.452 65 E N 1.324 121.588 120.200 0.108 0.000 3.056 65 E HA -0.300 4.050 4.350 0.000 0.000 0.385 65 E C 1.338 177.974 176.600 0.059 0.000 1.474 65 E CA 1.793 58.263 56.400 0.117 0.000 1.245 65 E CB -1.980 27.789 29.700 0.115 0.000 1.631 65 E HN 1.263 nan 8.360 nan 0.000 0.513 66 G N 1.253 110.083 108.800 0.049 0.000 2.480 66 G HA2 -0.331 3.629 3.960 0.000 0.000 0.216 66 G HA3 -0.331 3.629 3.960 0.000 0.000 0.216 66 G C 1.219 176.129 174.900 0.017 0.000 1.200 66 G CA 1.738 46.852 45.100 0.024 0.000 0.782 66 G HN 0.443 nan 8.290 nan 0.000 0.554 67 D N 0.037 120.454 120.400 0.028 0.000 2.178 67 D HA 0.003 4.643 4.640 0.000 0.000 0.202 67 D C 2.648 178.964 176.300 0.027 0.000 0.974 67 D CA 0.144 54.158 54.000 0.024 0.000 0.841 67 D CB -0.280 40.538 40.800 0.029 0.000 0.953 67 D HN 0.267 nan 8.370 nan 0.000 0.478 68 L N 0.151 121.399 121.223 0.041 0.000 2.064 68 L HA -0.279 4.061 4.340 0.000 0.000 0.216 68 L C 2.532 179.412 176.870 0.016 0.000 1.077 68 L CA 1.340 56.206 54.840 0.044 0.000 0.766 68 L CB -0.311 41.782 42.059 0.056 0.000 0.890 68 L HN 0.127 nan 8.230 nan 0.000 0.435 69 R N -0.725 119.774 120.500 -0.002 0.000 2.055 69 R HA -0.094 4.246 4.340 0.000 0.000 0.228 69 R C 2.172 178.464 176.300 -0.013 0.000 1.143 69 R CA 1.064 57.154 56.100 -0.018 0.000 0.945 69 R CB -0.893 29.387 30.300 -0.035 0.000 0.841 69 R HN 0.361 nan 8.270 nan 0.000 0.429 70 R N 1.274 121.770 120.500 -0.007 0.000 2.082 70 R HA -0.142 4.198 4.340 0.000 0.000 0.228 70 R C 2.211 178.508 176.300 -0.005 0.000 1.140 70 R CA 1.786 57.882 56.100 -0.007 0.000 0.920 70 R CB -0.384 29.914 30.300 -0.003 0.000 0.828 70 R HN 0.354 nan 8.270 nan 0.000 0.430 71 E N 0.209 120.410 120.200 0.003 0.000 2.095 71 E HA -0.273 4.077 4.350 0.000 0.000 0.212 71 E C 1.922 178.521 176.600 -0.002 0.000 1.044 71 E CA 2.245 58.647 56.400 0.003 0.000 0.857 71 E CB -0.229 29.478 29.700 0.013 0.000 0.764 71 E HN 0.323 nan 8.360 nan 0.000 0.462 72 I N 0.766 121.336 120.570 0.000 0.000 2.286 72 I HA -0.188 3.982 4.170 0.000 0.000 0.248 72 I C 2.634 178.737 176.117 -0.024 0.000 1.115 72 I CA 1.251 62.547 61.300 -0.007 0.000 1.392 72 I CB -0.550 37.450 38.000 -0.000 0.000 1.065 72 I HN 0.085 nan 8.210 nan 0.000 0.418 73 S N -0.557 115.128 115.700 -0.025 0.000 2.436 73 S HA -0.084 4.386 4.470 0.000 0.000 0.228 73 S C 2.050 176.632 174.600 -0.031 0.000 1.014 73 S CA 0.664 58.842 58.200 -0.035 0.000 0.950 73 S CB -0.256 62.925 63.200 -0.031 0.000 0.784 73 S HN 0.392 nan 8.310 nan 0.000 0.504 74 M N 0.499 120.086 119.600 -0.021 0.000 2.374 74 M HA 0.009 4.489 4.480 0.000 0.000 0.264 74 M C 0.810 177.099 176.300 -0.020 0.000 1.067 74 M CA 1.085 56.375 55.300 -0.017 0.000 1.103 74 M CB 0.020 32.614 32.600 -0.011 0.000 1.402 74 M HN 0.229 nan 8.290 nan 0.000 0.444 75 S N -0.695 114.992 115.700 -0.023 0.000 2.629 75 S HA 0.267 4.737 4.470 0.000 0.000 0.236 75 S C 1.290 175.866 174.600 -0.040 0.000 1.010 75 S CA -0.388 57.798 58.200 -0.024 0.000 0.981 75 S CB 0.328 63.518 63.200 -0.016 0.000 0.919 75 S HN 0.387 nan 8.310 nan 0.000 0.514 76 I N 1.481 122.018 120.570 -0.055 0.000 2.235 76 I HA -0.018 4.152 4.170 0.000 0.000 0.241 76 I C 2.582 178.644 176.117 -0.091 0.000 1.085 76 I CA 0.947 62.191 61.300 -0.095 0.000 1.378 76 I CB -0.046 37.888 38.000 -0.109 0.000 1.076 76 I HN 0.122 nan 8.210 nan 0.000 0.415 77 K N 1.288 121.649 120.400 -0.064 0.000 2.288 77 K HA -0.141 4.179 4.320 0.000 0.000 0.201 77 K C 2.114 178.694 176.600 -0.034 0.000 1.048 77 K CA 0.981 57.240 56.287 -0.047 0.000 0.956 77 K CB -0.092 32.387 32.500 -0.035 0.000 0.746 77 K HN 0.199 nan 8.250 nan 0.000 0.461 78 R N 0.144 120.625 120.500 -0.031 0.000 2.073 78 R HA -0.097 4.243 4.340 0.000 0.000 0.234 78 R C 2.010 178.299 176.300 -0.018 0.000 1.134 78 R CA 1.190 57.278 56.100 -0.021 0.000 0.952 78 R CB -0.064 30.226 30.300 -0.018 0.000 0.850 78 R HN 0.062 nan 8.270 nan 0.000 0.433 79 L N 0.185 121.393 121.223 -0.026 0.000 2.418 79 L HA 0.006 4.346 4.340 0.000 0.000 0.218 79 L C 2.198 179.059 176.870 -0.014 0.000 1.125 79 L CA 0.983 55.814 54.840 -0.015 0.000 0.835 79 L CB -0.356 41.693 42.059 -0.017 0.000 0.953 79 L HN 0.266 nan 8.230 nan 0.000 0.454 80 M N 0.180 119.760 119.600 -0.033 0.000 2.111 80 M HA -0.110 4.370 4.480 0.000 0.000 0.257 80 M C 0.384 176.679 176.300 -0.009 0.000 1.096 80 M CA 1.519 56.804 55.300 -0.024 0.000 1.117 80 M CB -0.342 32.234 32.600 -0.039 0.000 1.265 80 M HN 0.356 nan 8.290 nan 0.000 0.427 81 D N 2.036 122.429 120.400 -0.012 0.000 2.641 81 D HA -0.082 4.558 4.640 0.000 0.000 0.241 81 D C 0.509 176.808 176.300 -0.001 0.000 1.182 81 D CA 0.486 54.482 54.000 -0.006 0.000 1.329 81 D CB -0.297 40.498 40.800 -0.008 0.000 1.139 81 D HN 0.538 nan 8.370 nan 0.000 0.492 82 L N 0.087 121.313 121.223 0.004 0.000 2.681 82 L HA 0.325 4.665 4.340 0.000 0.000 0.163 82 L C 1.150 178.028 176.870 0.012 0.000 1.188 82 L CA 0.556 55.402 54.840 0.009 0.000 0.944 82 L CB 0.275 42.343 42.059 0.014 0.000 1.835 82 L HN 0.523 nan 8.230 nan 0.000 0.510 83 G N 0.647 109.457 108.800 0.017 0.000 2.244 83 G HA2 -0.113 3.847 3.960 0.000 0.000 0.163 83 G HA3 -0.113 3.847 3.960 0.000 0.000 0.163 83 G C -0.262 174.658 174.900 0.033 0.000 1.064 83 G CA -0.101 45.010 45.100 0.019 0.000 0.757 83 G HN 0.458 nan 8.290 nan 0.000 0.484 84 C N -2.277 117.050 119.300 0.044 0.000 2.547 84 C HA 0.824 5.284 4.460 0.000 0.000 0.411 84 C C 1.670 176.721 174.990 0.102 0.000 1.424 84 C CA -0.449 58.616 59.018 0.079 0.000 1.848 84 C CB 0.665 28.457 27.740 0.086 0.000 2.062 84 C HN 0.611 nan 8.230 nan 0.000 0.504 85 Y N 0.700 121.013 120.300 0.021 0.000 2.224 85 Y HA -0.025 4.525 4.550 -0.000 0.000 0.289 85 Y C 2.866 178.785 175.900 0.033 0.000 1.146 85 Y CA 2.294 60.406 58.100 0.020 0.000 1.182 85 Y CB -0.318 38.151 38.460 0.014 0.000 0.983 85 Y HN 0.765 nan 8.280 nan 0.000 0.524 86 R N -0.026 120.584 120.500 0.183 0.000 2.189 86 R HA 0.001 4.341 4.340 0.000 0.000 0.218 86 R C 2.207 178.575 176.300 0.112 0.000 1.074 86 R CA 0.877 57.071 56.100 0.157 0.000 0.991 86 R CB -0.511 29.912 30.300 0.204 0.000 0.883 86 R HN 0.519 nan 8.270 nan 0.000 0.457 87 G N 0.824 109.654 108.800 0.051 0.000 2.662 87 G HA2 -0.215 3.745 3.960 0.000 0.000 0.215 87 G HA3 -0.215 3.745 3.960 0.000 0.000 0.215 87 G C 1.232 176.137 174.900 0.010 0.000 1.310 87 G CA 0.418 45.538 45.100 0.033 0.000 0.849 87 G HN 0.189 nan 8.290 nan 0.000 0.568 88 L N 0.051 121.253 121.223 -0.035 0.000 2.051 88 L HA -0.185 4.155 4.340 0.000 0.000 0.214 88 L C 3.244 180.060 176.870 -0.089 0.000 1.076 88 L CA 1.200 56.006 54.840 -0.057 0.000 0.758 88 L CB -0.410 41.605 42.059 -0.074 0.000 0.890 88 L HN 0.124 nan 8.230 nan 0.000 0.433 89 R N -0.639 119.751 120.500 -0.185 0.000 2.115 89 R HA -0.216 4.124 4.340 0.000 0.000 0.239 89 R C 2.219 178.439 176.300 -0.133 0.000 1.133 89 R CA 1.652 57.602 56.100 -0.250 0.000 0.935 89 R CB -1.249 28.782 30.300 -0.448 0.000 0.853 89 R HN 0.511 nan 8.270 nan 0.000 0.433 90 H N 0.415 119.428 119.070 -0.095 0.000 2.319 90 H HA -0.154 4.402 4.556 0.000 0.000 0.297 90 H C 1.808 177.108 175.328 -0.047 0.000 1.097 90 H CA 2.135 58.151 56.048 -0.053 0.000 1.285 90 H CB 0.068 29.810 29.762 -0.034 0.000 1.368 90 H HN 0.142 nan 8.280 nan 0.000 0.495 91 R N 0.723 121.269 120.500 0.077 0.000 2.363 91 R HA 0.097 4.437 4.340 0.000 0.000 0.236 91 R C 1.018 177.314 176.300 -0.006 0.000 0.966 91 R CA 0.315 56.433 56.100 0.030 0.000 1.100 91 R CB 0.156 30.467 30.300 0.019 0.000 1.125 91 R HN 0.075 nan 8.270 nan 0.000 0.514 92 R N -0.239 120.244 120.500 -0.029 0.000 2.509 92 R HA 0.222 4.562 4.340 0.000 0.000 0.297 92 R C 0.094 176.367 176.300 -0.046 0.000 0.951 92 R CA 0.305 56.379 56.100 -0.043 0.000 1.103 92 R CB 1.352 31.612 30.300 -0.066 0.000 1.283 92 R HN 0.430 nan 8.270 nan 0.000 0.534 93 G N 2.216 110.988 108.800 -0.046 0.000 2.272 93 G HA2 -0.251 3.709 3.960 0.000 0.000 0.280 93 G HA3 -0.251 3.709 3.960 0.000 0.000 0.280 93 G C -0.237 174.625 174.900 -0.063 0.000 1.067 93 G CA 0.180 45.253 45.100 -0.046 0.000 0.902 93 G HN 0.160 nan 8.290 nan 0.000 0.500 94 L N -1.345 119.820 121.223 -0.098 0.000 2.445 94 L HA 0.518 4.858 4.340 0.000 0.000 0.262 94 L C -2.412 174.377 176.870 -0.134 0.000 0.974 94 L CA -2.657 52.125 54.840 -0.096 0.000 0.822 94 L CB 2.365 44.369 42.059 -0.092 0.000 1.339 94 L HN -0.171 nan 8.230 nan 0.000 0.409 95 P HA -0.026 nan 4.420 nan 0.000 0.265 95 P C 0.573 177.858 177.300 -0.025 0.000 1.187 95 P CA -0.197 62.862 63.100 -0.068 0.000 0.766 95 P CB 0.836 32.530 31.700 -0.010 0.000 0.820 96 V N 1.480 121.371 119.914 -0.039 0.000 2.922 96 V HA 0.125 4.245 4.120 0.000 0.000 0.242 96 V C 1.936 178.115 176.094 0.143 0.000 1.094 96 V CA 0.640 62.997 62.300 0.094 0.000 1.106 96 V CB -1.048 30.788 31.823 0.022 0.000 0.799 96 V HN 0.157 nan 8.190 nan 0.000 0.474 97 R N 1.927 122.466 120.500 0.065 0.000 2.332 97 R HA 0.110 4.450 4.340 0.000 0.000 0.239 97 R C 1.610 177.929 176.300 0.033 0.000 1.160 97 R CA 1.244 57.372 56.100 0.047 0.000 1.020 97 R CB -0.922 29.395 30.300 0.028 0.000 0.859 97 R HN 1.041 nan 8.270 nan 0.000 0.478 98 G N -0.421 108.413 108.800 0.057 0.000 2.145 98 G HA2 -0.249 3.711 3.960 0.000 0.000 0.176 98 G HA3 -0.249 3.711 3.960 0.000 0.000 0.176 98 G C -0.405 174.506 174.900 0.020 0.000 1.013 98 G CA -0.249 44.859 45.100 0.014 0.000 0.689 98 G HN 0.357 nan 8.290 nan 0.000 0.506 99 Q N -0.641 119.181 119.800 0.036 0.000 2.474 99 Q HA 0.359 4.699 4.340 0.000 0.000 0.256 99 Q C 1.055 177.072 176.000 0.028 0.000 1.048 99 Q CA 0.249 56.066 55.803 0.023 0.000 0.922 99 Q CB 0.375 29.123 28.738 0.017 0.000 1.288 99 Q HN 0.591 nan 8.270 nan 0.000 0.484 100 R N -0.070 120.440 120.500 0.017 0.000 3.710 100 R HA 0.062 4.402 4.340 0.000 0.000 0.201 100 R C 0.572 176.883 176.300 0.018 0.000 1.641 100 R CA 0.079 56.189 56.100 0.017 0.000 1.390 100 R CB -0.268 30.038 30.300 0.009 0.000 1.341 100 R HN 0.448 nan 8.270 nan 0.000 0.728 101 T N 1.302 115.872 114.554 0.026 0.000 3.155 101 T HA -0.097 4.253 4.350 0.000 0.000 0.264 101 T C 1.268 175.975 174.700 0.013 0.000 1.160 101 T CA 1.134 63.244 62.100 0.017 0.000 1.075 101 T CB -0.128 68.750 68.868 0.016 0.000 0.921 101 T HN 0.733 nan 8.240 nan 0.000 0.533 102 K N 0.577 120.986 120.400 0.015 0.000 2.059 102 K HA -0.113 4.207 4.320 0.000 0.000 0.212 102 K C 1.429 178.033 176.600 0.006 0.000 1.050 102 K CA 1.904 58.198 56.287 0.011 0.000 0.927 102 K CB -0.753 31.753 32.500 0.011 0.000 0.714 102 K HN 0.507 nan 8.250 nan 0.000 0.447 103 T N -2.268 112.289 114.554 0.005 0.000 2.405 103 T HA 0.155 4.505 4.350 0.000 0.000 0.197 103 T C 0.100 174.801 174.700 0.002 0.000 0.784 103 T CA -0.473 61.628 62.100 0.003 0.000 1.262 103 T CB -0.277 68.592 68.868 0.002 0.000 2.105 103 T HN 0.084 nan 8.240 nan 0.000 0.474 104 N N 1.676 120.377 118.700 0.001 0.000 2.628 104 N HA -0.139 4.601 4.740 0.000 0.000 0.250 104 N C -0.308 175.202 175.510 -0.001 0.000 1.045 104 N CA 0.756 53.806 53.050 0.001 0.000 0.782 104 N CB -1.133 37.355 38.487 0.002 0.000 0.989 104 N HN 0.901 nan 8.380 nan 0.000 0.547 105 A N -0.095 122.724 122.820 -0.002 0.000 2.654 105 A HA 0.480 4.800 4.320 0.000 0.000 0.345 105 A C 1.131 178.711 177.584 -0.006 0.000 1.368 105 A CA -0.545 51.488 52.037 -0.006 0.000 0.895 105 A CB 0.656 19.651 19.000 -0.008 0.000 1.143 105 A HN 0.129 nan 8.150 nan 0.000 0.490 106 R N 0.351 120.847 120.500 -0.005 0.000 2.513 106 R HA 0.124 4.464 4.340 0.000 0.000 0.245 106 R C 0.762 177.060 176.300 -0.004 0.000 0.908 106 R CA 0.878 56.975 56.100 -0.004 0.000 1.023 106 R CB 0.489 30.787 30.300 -0.002 0.000 1.338 106 R HN 0.557 nan 8.270 nan 0.000 0.575 107 T N 0.493 115.044 114.554 -0.004 0.000 3.000 107 T HA 0.046 4.396 4.350 0.000 0.000 0.248 107 T C 1.551 176.246 174.700 -0.007 0.000 1.034 107 T CA 0.278 62.376 62.100 -0.004 0.000 1.060 107 T CB 0.417 69.284 68.868 -0.002 0.000 0.983 107 T HN -0.038 nan 8.240 nan 0.000 0.482 108 R N 3.172 123.665 120.500 -0.012 0.000 2.092 108 R HA -0.043 4.297 4.340 0.000 0.000 0.226 108 R C 2.234 178.523 176.300 -0.018 0.000 1.140 108 R CA 2.144 58.233 56.100 -0.020 0.000 0.910 108 R CB -0.487 29.796 30.300 -0.028 0.000 0.822 108 R HN 0.459 nan 8.270 nan 0.000 0.433 109 K N -1.604 118.786 120.400 -0.017 0.000 1.991 109 K HA 0.199 4.519 4.320 0.000 0.000 0.207 109 K C 0.660 177.254 176.600 -0.010 0.000 1.045 109 K CA 1.119 57.397 56.287 -0.015 0.000 0.937 109 K CB -0.261 32.230 32.500 -0.015 0.000 0.720 109 K HN 0.404 nan 8.250 nan 0.000 0.438 110 G N 0.542 109.337 108.800 -0.007 0.000 2.362 110 G HA2 0.077 4.037 3.960 0.000 0.000 0.288 110 G HA3 0.077 4.037 3.960 0.000 0.000 0.288 110 G C -2.906 171.992 174.900 -0.004 0.000 1.305 110 G CA -0.784 44.313 45.100 -0.005 0.000 0.910 110 G HN 0.132 nan 8.290 nan 0.000 0.518 111 P HA 0.161 nan 4.420 nan 0.000 0.265 111 P C 0.305 177.603 177.300 -0.003 0.000 1.187 111 P CA 0.147 63.246 63.100 -0.002 0.000 0.766 111 P CB 0.335 32.034 31.700 -0.002 0.000 0.820 112 R N 1.932 122.431 120.500 -0.002 0.000 2.817 112 R HA 0.057 4.397 4.340 0.000 0.000 0.264 112 R C 0.657 176.956 176.300 -0.002 0.000 1.009 112 R CA 0.441 56.540 56.100 -0.002 0.000 1.133 112 R CB 0.157 30.456 30.300 -0.002 0.000 1.013 112 R HN 0.452 nan 8.270 nan 0.000 0.453 113 K N 2.904 123.303 120.400 -0.003 0.000 2.624 113 K HA 0.231 4.551 4.320 0.000 0.000 0.200 113 K C -1.855 174.744 176.600 -0.002 0.000 1.036 113 K CA -1.254 55.032 56.287 -0.003 0.000 1.029 113 K CB 1.032 33.530 32.500 -0.003 0.000 1.317 113 K HN 0.524 nan 8.250 nan 0.000 0.555 114 P HA 0.286 nan 4.420 nan 0.000 0.271 114 P C -0.028 177.271 177.300 -0.001 0.000 1.233 114 P CA -0.281 62.818 63.100 -0.001 0.000 0.795 114 P CB 0.533 32.233 31.700 -0.001 0.000 0.936 115 I N 0.000 120.569 120.570 -0.001 0.000 2.984 115 I HA 0.000 4.170 4.170 0.000 0.000 0.288 115 I CA 0.000 nan 61.300 nan 0.000 1.566 115 I CB 0.000 nan 38.000 nan 0.000 1.214 115 I HN 0.000 nan 8.210 nan 0.000 0.494