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 3df1_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 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.040 52.037 0.006 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 R N 0.481 120.978 120.500 -0.005 0.000 2.105 2 R HA 0.066 4.406 4.340 -0.000 0.000 0.239 2 R C 1.285 177.570 176.300 -0.024 0.000 1.135 2 R CA 2.107 58.198 56.100 -0.015 0.000 0.967 2 R CB -0.803 29.486 30.300 -0.018 0.000 0.861 2 R HN 0.888 nan 8.270 nan 0.000 0.442 3 I N -1.966 118.593 120.570 -0.018 0.000 4.887 3 I HA -0.487 3.683 4.170 -0.000 0.000 0.039 3 I C 1.373 177.470 176.117 -0.033 0.000 0.634 3 I CA 1.917 63.205 61.300 -0.019 0.000 0.306 3 I CB -1.275 36.717 38.000 -0.014 0.000 0.374 3 I HN 0.278 nan 8.210 nan 0.000 0.151 4 A N 1.550 124.339 122.820 -0.052 0.000 2.275 4 A HA 0.550 4.870 4.320 -0.000 0.000 0.212 4 A C 0.931 178.445 177.584 -0.117 0.000 1.201 4 A CA 1.214 53.202 52.037 -0.081 0.000 0.843 4 A CB -0.376 18.563 19.000 -0.101 0.000 0.873 4 A HN 2.099 nan 8.150 nan 0.000 0.492 5 G N -1.298 107.444 108.800 -0.095 0.000 3.067 5 G HA2 0.115 4.075 3.960 -0.000 0.000 0.686 5 G HA3 0.115 4.075 3.960 -0.000 0.000 0.686 5 G C 0.290 175.125 174.900 -0.109 0.000 1.119 5 G CA -0.481 44.563 45.100 -0.093 0.000 0.790 5 G HN 0.862 nan 8.290 nan 0.000 0.605 6 I N -0.579 119.959 120.570 -0.054 0.000 4.773 6 I HA -0.356 3.814 4.170 -0.000 0.000 0.042 6 I C 1.367 177.481 176.117 -0.005 0.000 0.630 6 I CA 1.961 63.249 61.300 -0.020 0.000 0.606 6 I CB -1.262 36.733 38.000 -0.008 0.000 0.584 6 I HN 0.824 nan 8.210 nan 0.000 0.154 7 N N 3.781 122.467 118.700 -0.024 0.000 2.365 7 N HA 0.237 4.977 4.740 -0.000 0.000 0.265 7 N C 0.016 175.532 175.510 0.010 0.000 1.288 7 N CA 0.515 53.574 53.050 0.015 0.000 0.869 7 N CB 0.266 38.756 38.487 0.005 0.000 1.071 7 N HN 0.458 nan 8.380 nan 0.000 0.480 8 I N -0.456 120.130 120.570 0.027 0.000 2.997 8 I HA 0.320 4.490 4.170 -0.000 0.000 0.329 8 I C -2.407 173.731 176.117 0.036 0.000 1.367 8 I CA -2.148 59.167 61.300 0.025 0.000 0.902 8 I CB 0.584 38.598 38.000 0.024 0.000 2.104 8 I HN 0.184 nan 8.210 nan 0.000 0.581 9 P HA 0.181 nan 4.420 nan 0.000 0.267 9 P C -0.948 176.385 177.300 0.055 0.000 1.328 9 P CA 0.677 63.807 63.100 0.049 0.000 0.990 9 P CB 0.649 32.378 31.700 0.049 0.000 1.168 10 D N 1.394 121.837 120.400 0.071 0.000 2.523 10 D HA 0.173 4.813 4.640 -0.000 0.000 0.236 10 D C 0.890 177.291 176.300 0.169 0.000 1.094 10 D CA -0.457 53.597 54.000 0.090 0.000 0.942 10 D CB 1.214 42.061 40.800 0.077 0.000 1.447 10 D HN 0.465 nan 8.370 nan 0.000 0.479 11 H N -0.507 118.580 119.070 0.029 0.000 4.923 11 H HA -0.176 4.380 4.556 -0.000 0.000 0.073 11 H C 0.180 175.540 175.328 0.053 0.000 0.574 11 H CA 1.614 57.682 56.048 0.034 0.000 1.046 11 H CB -0.330 29.447 29.762 0.025 0.000 0.465 11 H HN 0.271 nan 8.280 nan 0.000 0.757 12 K N 1.848 122.397 120.400 0.248 0.000 2.234 12 K HA 0.058 4.378 4.320 -0.000 0.000 0.251 12 K C 0.426 177.149 176.600 0.205 0.000 1.011 12 K CA 0.095 56.494 56.287 0.187 0.000 0.889 12 K CB -0.306 32.258 32.500 0.106 0.000 1.011 12 K HN 0.476 nan 8.250 nan 0.000 0.505 13 H N -0.482 118.619 119.070 0.051 0.000 2.964 13 H HA -0.114 4.442 4.556 -0.000 0.000 0.368 13 H C 1.306 176.646 175.328 0.020 0.000 1.212 13 H CA 0.190 56.254 56.048 0.027 0.000 1.421 13 H CB 0.774 30.549 29.762 0.022 0.000 1.385 13 H HN 0.710 nan 8.280 nan 0.000 0.614 14 A N 2.872 125.733 122.820 0.068 0.000 1.828 14 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 14 A C 2.468 180.079 177.584 0.045 0.000 1.203 14 A CA 1.862 53.916 52.037 0.027 0.000 0.614 14 A CB -0.979 18.006 19.000 -0.026 0.000 0.844 14 A HN 0.523 nan 8.150 nan 0.000 0.445 15 V N 0.794 120.733 119.914 0.041 0.000 2.217 15 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 15 V C 2.414 178.542 176.094 0.057 0.000 1.050 15 V CA 2.072 64.396 62.300 0.041 0.000 1.007 15 V CB -1.102 30.747 31.823 0.043 0.000 0.639 15 V HN 0.634 nan 8.190 nan 0.000 0.452 16 I N 0.761 121.379 120.570 0.081 0.000 2.290 16 I HA -0.344 3.826 4.170 -0.000 0.000 0.253 16 I C 2.392 178.547 176.117 0.063 0.000 1.112 16 I CA 2.450 63.791 61.300 0.068 0.000 1.377 16 I CB -0.946 37.094 38.000 0.067 0.000 1.060 16 I HN 0.411 nan 8.210 nan 0.000 0.428 17 A N 0.937 123.800 122.820 0.072 0.000 1.845 17 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 17 A C 2.127 179.743 177.584 0.052 0.000 1.195 17 A CA 1.700 53.775 52.037 0.063 0.000 0.616 17 A CB -0.958 18.081 19.000 0.065 0.000 0.832 17 A HN 0.439 nan 8.150 nan 0.000 0.443 18 L N 0.467 121.717 121.223 0.044 0.000 2.042 18 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 18 L C 2.893 179.794 176.870 0.050 0.000 1.076 18 L CA 2.268 57.131 54.840 0.038 0.000 0.749 18 L CB -1.183 40.891 42.059 0.024 0.000 0.893 18 L HN 0.655 nan 8.230 nan 0.000 0.432 19 T N -4.343 110.240 114.554 0.050 0.000 2.918 19 T HA -0.206 4.144 4.350 -0.000 0.000 0.271 19 T C 1.878 176.623 174.700 0.076 0.000 1.104 19 T CA 1.511 63.645 62.100 0.058 0.000 1.114 19 T CB -0.598 68.299 68.868 0.048 0.000 0.855 19 T HN 0.280 nan 8.240 nan 0.000 0.518 20 S N 0.815 116.561 115.700 0.077 0.000 2.474 20 S HA 0.213 4.683 4.470 -0.000 0.000 0.235 20 S C 0.911 175.603 174.600 0.152 0.000 0.997 20 S CA 0.105 58.364 58.200 0.098 0.000 0.949 20 S CB -0.570 62.680 63.200 0.083 0.000 0.766 20 S HN 0.605 nan 8.310 nan 0.000 0.517 21 I N 1.424 122.071 120.570 0.128 0.000 2.813 21 I HA -0.081 4.089 4.170 -0.000 0.000 0.287 21 I C 1.191 177.475 176.117 0.278 0.000 1.196 21 I CA 0.155 61.540 61.300 0.142 0.000 1.421 21 I CB 0.264 38.313 38.000 0.082 0.000 1.365 21 I HN 0.259 nan 8.210 nan 0.000 0.591 22 Y N 2.991 123.312 120.300 0.036 0.000 2.651 22 Y HA -0.101 4.449 4.550 0.000 0.000 0.293 22 Y C 1.832 177.755 175.900 0.039 0.000 1.151 22 Y CA -0.042 58.074 58.100 0.028 0.000 1.362 22 Y CB -0.047 38.421 38.460 0.013 0.000 0.973 22 Y HN 0.778 nan 8.280 nan 0.000 0.561 23 G N 0.062 108.996 108.800 0.223 0.000 4.658 23 G HA2 0.367 4.327 3.960 -0.000 0.000 0.279 23 G HA3 0.367 4.327 3.960 -0.000 0.000 0.279 23 G C -0.861 174.199 174.900 0.268 0.000 0.997 23 G CA 0.095 45.315 45.100 0.200 0.000 0.765 23 G HN 0.057 nan 8.290 nan 0.000 0.442 24 V N -2.505 117.522 119.914 0.188 0.000 2.925 24 V HA 1.030 5.150 4.120 -0.000 0.000 0.311 24 V C 0.119 176.265 176.094 0.087 0.000 1.104 24 V CA -0.146 62.236 62.300 0.136 0.000 0.954 24 V CB 1.596 33.475 31.823 0.094 0.000 1.022 24 V HN 0.427 nan 8.190 nan 0.000 0.427 25 G N 1.853 110.685 108.800 0.054 0.000 3.222 25 G HA2 0.460 4.420 3.960 -0.000 0.000 0.263 25 G HA3 0.460 4.420 3.960 -0.000 0.000 0.263 25 G C 0.012 174.925 174.900 0.022 0.000 1.312 25 G CA -0.662 44.462 45.100 0.041 0.000 0.934 25 G HN 0.640 nan 8.290 nan 0.000 0.577 26 K N -0.305 120.107 120.400 0.021 0.000 2.520 26 K HA -0.053 4.267 4.320 -0.000 0.000 0.197 26 K C 2.028 178.629 176.600 0.002 0.000 1.044 26 K CA 1.322 57.618 56.287 0.015 0.000 0.938 26 K CB -0.324 32.187 32.500 0.017 0.000 0.767 26 K HN 0.405 nan 8.250 nan 0.000 0.481 27 T N -0.125 114.425 114.554 -0.007 0.000 3.082 27 T HA 0.044 4.394 4.350 -0.000 0.000 0.235 27 T C 1.848 176.513 174.700 -0.058 0.000 0.991 27 T CA -0.061 62.023 62.100 -0.027 0.000 1.220 27 T CB 0.077 68.931 68.868 -0.023 0.000 0.909 27 T HN 0.039 nan 8.240 nan 0.000 0.424 28 R N 1.501 121.951 120.500 -0.084 0.000 2.105 28 R HA -0.018 4.322 4.340 -0.000 0.000 0.239 28 R C 2.572 178.807 176.300 -0.109 0.000 1.135 28 R CA 1.373 57.375 56.100 -0.163 0.000 0.967 28 R CB -0.692 29.471 30.300 -0.227 0.000 0.861 28 R HN 0.371 nan 8.270 nan 0.000 0.442 29 S N -0.053 115.617 115.700 -0.051 0.000 2.496 29 S HA -0.025 4.445 4.470 -0.000 0.000 0.224 29 S C 1.773 176.359 174.600 -0.024 0.000 0.996 29 S CA 0.693 58.878 58.200 -0.026 0.000 0.927 29 S CB 0.138 63.340 63.200 0.004 0.000 0.774 29 S HN 0.286 nan 8.310 nan 0.000 0.524 30 K N 0.175 120.559 120.400 -0.028 0.000 2.186 30 K HA 0.240 4.560 4.320 -0.000 0.000 0.202 30 K C 1.999 178.580 176.600 -0.032 0.000 1.052 30 K CA 0.869 57.143 56.287 -0.022 0.000 0.965 30 K CB -0.269 32.221 32.500 -0.015 0.000 0.746 30 K HN 0.378 nan 8.250 nan 0.000 0.457 31 A N 1.160 123.952 122.820 -0.046 0.000 1.943 31 A HA 0.006 4.326 4.320 -0.000 0.000 0.213 31 A C 1.980 179.534 177.584 -0.049 0.000 1.181 31 A CA 0.518 52.526 52.037 -0.049 0.000 0.653 31 A CB -0.434 18.528 19.000 -0.062 0.000 0.833 31 A HN 0.414 nan 8.150 nan 0.000 0.451 32 I N -0.088 120.447 120.570 -0.059 0.000 2.264 32 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 32 I C 2.101 178.198 176.117 -0.034 0.000 1.111 32 I CA 1.181 62.451 61.300 -0.050 0.000 1.382 32 I CB -0.090 37.877 38.000 -0.054 0.000 1.060 32 I HN 0.351 nan 8.210 nan 0.000 0.418 33 L N 0.863 122.068 121.223 -0.030 0.000 1.943 33 L HA -0.235 4.105 4.340 -0.000 0.000 0.215 33 L C 2.860 179.714 176.870 -0.026 0.000 1.074 33 L CA 1.757 56.582 54.840 -0.025 0.000 0.759 33 L CB -1.075 40.969 42.059 -0.025 0.000 0.888 33 L HN 0.285 nan 8.230 nan 0.000 0.433 34 A N -0.238 122.565 122.820 -0.027 0.000 2.024 34 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 34 A C 2.389 179.959 177.584 -0.023 0.000 1.164 34 A CA 1.680 53.702 52.037 -0.025 0.000 0.643 34 A CB -0.754 18.231 19.000 -0.025 0.000 0.806 34 A HN 0.487 nan 8.150 nan 0.000 0.451 35 A N -1.103 121.702 122.820 -0.026 0.000 2.121 35 A HA 0.338 4.658 4.320 -0.000 0.000 0.218 35 A C 1.892 179.464 177.584 -0.020 0.000 1.154 35 A CA 1.616 53.639 52.037 -0.024 0.000 0.679 35 A CB -0.401 18.581 19.000 -0.030 0.000 0.795 35 A HN 1.154 nan 8.150 nan 0.000 0.458 36 A N -2.213 120.595 122.820 -0.020 0.000 2.545 36 A HA 0.489 4.809 4.320 -0.000 0.000 0.263 36 A C 1.299 178.873 177.584 -0.016 0.000 1.202 36 A CA 0.823 52.850 52.037 -0.016 0.000 0.959 36 A CB -0.412 18.579 19.000 -0.015 0.000 1.124 36 A HN 1.813 nan 8.150 nan 0.000 0.543 37 G N 0.407 109.196 108.800 -0.018 0.000 2.303 37 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.260 37 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.260 37 G C -0.394 174.493 174.900 -0.022 0.000 1.106 37 G CA 0.268 45.356 45.100 -0.019 0.000 0.900 37 G HN 0.436 nan 8.290 nan 0.000 0.495 38 I N -0.283 120.272 120.570 -0.025 0.000 2.545 38 I HA 0.763 4.933 4.170 -0.000 0.000 0.292 38 I C 0.756 176.852 176.117 -0.036 0.000 1.040 38 I CA -0.899 60.384 61.300 -0.029 0.000 1.068 38 I CB 1.225 39.211 38.000 -0.025 0.000 1.251 38 I HN 0.335 nan 8.210 nan 0.000 0.424 39 A N 5.406 128.198 122.820 -0.046 0.000 2.336 39 A HA 0.486 4.806 4.320 -0.000 0.000 0.278 39 A C 0.963 178.503 177.584 -0.073 0.000 1.371 39 A CA 0.053 52.054 52.037 -0.060 0.000 0.842 39 A CB 0.559 19.515 19.000 -0.072 0.000 1.363 39 A HN 0.754 nan 8.150 nan 0.000 0.517 40 E N -0.995 119.145 120.200 -0.101 0.000 2.206 40 E HA -0.028 4.322 4.350 -0.000 0.000 0.195 40 E C 0.788 177.216 176.600 -0.287 0.000 0.935 40 E CA 0.381 56.712 56.400 -0.117 0.000 0.875 40 E CB -0.140 29.515 29.700 -0.075 0.000 0.841 40 E HN 0.694 nan 8.360 nan 0.000 0.477 41 D N 1.600 121.768 120.400 -0.386 0.000 2.234 41 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 41 D C 0.779 176.810 176.300 -0.448 0.000 0.962 41 D CA 0.200 53.756 54.000 -0.740 0.000 0.855 41 D CB 0.584 41.149 40.800 -0.392 0.000 0.951 41 D HN -0.027 nan 8.370 nan 0.000 0.500 42 V N 0.620 120.401 119.914 -0.222 0.000 2.788 42 V HA 0.040 4.160 4.120 -0.000 0.000 0.307 42 V C -0.044 176.004 176.094 -0.076 0.000 1.069 42 V CA -0.429 61.800 62.300 -0.118 0.000 1.173 42 V CB 0.242 32.017 31.823 -0.080 0.000 0.925 42 V HN -0.128 nan 8.190 nan 0.000 0.492 43 K N 3.668 124.037 120.400 -0.051 0.000 2.156 43 K HA 0.590 4.910 4.320 -0.000 0.000 0.271 43 K C 0.431 177.013 176.600 -0.029 0.000 0.995 43 K CA -0.573 55.697 56.287 -0.028 0.000 0.890 43 K CB 1.165 33.606 32.500 -0.097 0.000 1.073 43 K HN 0.533 nan 8.250 nan 0.000 0.454 44 I N 0.779 121.349 120.570 0.000 0.000 2.800 44 I HA -0.261 3.909 4.170 -0.000 0.000 0.266 44 I C 1.266 177.378 176.117 -0.010 0.000 1.249 44 I CA 1.078 62.379 61.300 0.002 0.000 1.458 44 I CB -0.722 37.291 38.000 0.021 0.000 1.093 44 I HN 0.569 nan 8.210 nan 0.000 0.466 45 S N 1.185 116.866 115.700 -0.031 0.000 2.353 45 S HA -0.250 4.220 4.470 -0.000 0.000 0.222 45 S C 1.950 176.527 174.600 -0.038 0.000 1.035 45 S CA 1.837 60.011 58.200 -0.044 0.000 1.025 45 S CB -0.455 62.675 63.200 -0.115 0.000 0.902 45 S HN 0.748 nan 8.310 nan 0.000 0.440 46 E N 1.458 121.630 120.200 -0.047 0.000 2.347 46 E HA 0.003 4.353 4.350 -0.000 0.000 0.196 46 E C 0.250 176.835 176.600 -0.025 0.000 1.008 46 E CA 0.265 56.643 56.400 -0.036 0.000 0.852 46 E CB -0.445 29.230 29.700 -0.041 0.000 0.783 46 E HN 0.191 nan 8.360 nan 0.000 0.505 47 L N 3.154 124.364 121.223 -0.023 0.000 2.865 47 L HA -0.004 4.336 4.340 -0.000 0.000 0.283 47 L C -0.057 176.805 176.870 -0.012 0.000 1.101 47 L CA 0.703 55.533 54.840 -0.016 0.000 1.061 47 L CB -1.404 40.648 42.059 -0.012 0.000 1.437 47 L HN 0.199 nan 8.230 nan 0.000 0.460 48 S N 2.281 117.974 115.700 -0.013 0.000 2.587 48 S HA -0.031 4.439 4.470 -0.000 0.000 0.260 48 S C 1.321 175.917 174.600 -0.008 0.000 1.353 48 S CA -0.499 57.695 58.200 -0.010 0.000 0.995 48 S CB 1.040 64.234 63.200 -0.010 0.000 0.912 48 S HN 0.629 nan 8.310 nan 0.000 0.568 49 E N 1.656 121.852 120.200 -0.006 0.000 2.055 49 E HA -0.203 4.147 4.350 -0.000 0.000 0.209 49 E C 2.138 178.734 176.600 -0.005 0.000 1.036 49 E CA 2.173 58.571 56.400 -0.005 0.000 0.849 49 E CB -1.097 28.601 29.700 -0.004 0.000 0.767 49 E HN 0.757 nan 8.360 nan 0.000 0.461 50 G N -0.316 108.480 108.800 -0.006 0.000 2.469 50 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.219 50 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.219 50 G C 1.528 176.424 174.900 -0.007 0.000 1.150 50 G CA 1.056 46.153 45.100 -0.006 0.000 0.763 50 G HN 0.360 nan 8.290 nan 0.000 0.561 51 Q N -0.746 119.048 119.800 -0.009 0.000 2.119 51 Q HA -0.036 4.304 4.340 -0.000 0.000 0.201 51 Q C 2.438 178.432 176.000 -0.009 0.000 0.972 51 Q CA 1.103 56.899 55.803 -0.011 0.000 0.847 51 Q CB -0.110 28.620 28.738 -0.013 0.000 0.903 51 Q HN 0.553 nan 8.270 nan 0.000 0.433 52 I N 0.670 121.235 120.570 -0.007 0.000 2.716 52 I HA -0.135 4.035 4.170 -0.000 0.000 0.259 52 I C 1.057 177.172 176.117 -0.004 0.000 1.172 52 I CA 1.113 62.410 61.300 -0.005 0.000 1.478 52 I CB 0.018 38.016 38.000 -0.003 0.000 1.104 52 I HN -0.019 nan 8.210 nan 0.000 0.439 53 D N 0.381 120.778 120.400 -0.005 0.000 2.117 53 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 53 D C 2.337 178.634 176.300 -0.004 0.000 0.987 53 D CA 2.154 56.152 54.000 -0.004 0.000 0.829 53 D CB -0.647 40.150 40.800 -0.004 0.000 0.961 53 D HN 0.506 nan 8.370 nan 0.000 0.460 54 T N -0.744 113.807 114.554 -0.005 0.000 2.803 54 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 54 T C 2.225 176.922 174.700 -0.004 0.000 1.052 54 T CA 0.892 62.989 62.100 -0.005 0.000 1.136 54 T CB -0.597 68.266 68.868 -0.008 0.000 0.864 54 T HN 0.152 nan 8.240 nan 0.000 0.467 55 L N 0.643 121.864 121.223 -0.004 0.000 1.961 55 L HA 0.057 4.397 4.340 -0.000 0.000 0.209 55 L C 3.155 180.025 176.870 0.000 0.000 1.075 55 L CA 1.756 56.594 54.840 -0.003 0.000 0.749 55 L CB -0.843 41.215 42.059 -0.002 0.000 0.890 55 L HN 0.156 nan 8.230 nan 0.000 0.433 56 R N 0.244 120.743 120.500 -0.001 0.000 2.211 56 R HA -0.233 4.107 4.340 -0.000 0.000 0.240 56 R C 1.713 178.013 176.300 0.000 0.000 1.144 56 R CA 2.116 58.215 56.100 -0.003 0.000 0.992 56 R CB -0.160 30.137 30.300 -0.006 0.000 0.869 56 R HN 0.467 nan 8.270 nan 0.000 0.462 57 D N -0.139 120.262 120.400 0.002 0.000 2.232 57 D HA -0.132 4.508 4.640 -0.000 0.000 0.220 57 D C 1.591 177.897 176.300 0.010 0.000 0.982 57 D CA 0.956 54.958 54.000 0.004 0.000 0.892 57 D CB -0.122 40.679 40.800 0.002 0.000 1.040 57 D HN 0.240 nan 8.370 nan 0.000 0.463 58 E N -0.309 119.895 120.200 0.007 0.000 2.396 58 E HA -0.149 4.201 4.350 -0.000 0.000 0.200 58 E C 1.836 178.447 176.600 0.019 0.000 1.023 58 E CA 0.331 56.736 56.400 0.008 0.000 0.857 58 E CB 0.039 29.737 29.700 -0.003 0.000 0.775 58 E HN 0.185 nan 8.360 nan 0.000 0.525 59 V N -0.111 119.818 119.914 0.025 0.000 2.719 59 V HA -0.075 4.045 4.120 -0.000 0.000 0.252 59 V C 2.028 178.172 176.094 0.084 0.000 1.065 59 V CA 1.503 63.834 62.300 0.051 0.000 1.086 59 V CB -0.143 31.704 31.823 0.040 0.000 0.700 59 V HN 0.417 nan 8.190 nan 0.000 0.467 60 A N 0.390 123.242 122.820 0.053 0.000 2.076 60 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 60 A C 1.570 179.200 177.584 0.077 0.000 1.160 60 A CA 1.404 53.471 52.037 0.050 0.000 0.653 60 A CB -0.380 18.636 19.000 0.027 0.000 0.801 60 A HN 0.562 nan 8.150 nan 0.000 0.455 61 K N -0.689 119.767 120.400 0.094 0.000 3.225 61 K HA 0.330 4.650 4.320 -0.000 0.000 0.282 61 K C -1.000 175.755 176.600 0.258 0.000 1.060 61 K CA 0.086 56.444 56.287 0.118 0.000 1.186 61 K CB -1.213 31.332 32.500 0.076 0.000 1.214 61 K HN 0.336 nan 8.250 nan 0.000 0.428 62 F N -0.894 119.055 119.950 -0.001 0.000 2.655 62 F HA 0.030 4.557 4.527 -0.000 0.000 0.324 62 F C -0.787 175.014 175.800 0.002 0.000 1.081 62 F CA -1.166 56.835 58.000 0.002 0.000 1.088 62 F CB 0.872 39.875 39.000 0.004 0.000 1.327 62 F HN -0.223 nan 8.300 nan 0.000 0.522 63 V N 6.255 125.945 119.914 -0.373 0.000 2.557 63 V HA 0.401 4.521 4.120 -0.000 0.000 0.301 63 V C -0.031 175.927 176.094 -0.225 0.000 1.026 63 V CA 0.863 63.001 62.300 -0.269 0.000 1.137 63 V CB 0.314 31.960 31.823 -0.295 0.000 0.917 63 V HN 0.694 nan 8.190 nan 0.000 0.484 64 V N 1.800 121.667 119.914 -0.079 0.000 3.202 64 V HA 0.795 4.915 4.120 -0.000 0.000 0.306 64 V C 0.129 176.211 176.094 -0.019 0.000 1.283 64 V CA -0.856 61.436 62.300 -0.014 0.000 1.065 64 V CB 1.637 33.481 31.823 0.034 0.000 1.079 64 V HN 0.658 nan 8.190 nan 0.000 0.448 65 E N 0.759 120.954 120.200 -0.009 0.000 3.289 65 E HA -0.331 4.019 4.350 -0.000 0.000 0.386 65 E C 1.383 178.073 176.600 0.150 0.000 1.526 65 E CA 2.175 58.520 56.400 -0.092 0.000 1.519 65 E CB -1.751 27.748 29.700 -0.335 0.000 1.657 65 E HN 1.472 nan 8.360 nan 0.000 0.479 66 G N 1.966 110.801 108.800 0.058 0.000 2.480 66 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.216 66 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.216 66 G C 1.036 175.962 174.900 0.042 0.000 1.200 66 G CA 1.765 46.910 45.100 0.076 0.000 0.782 66 G HN 0.497 nan 8.290 nan 0.000 0.554 67 D N 0.777 121.180 120.400 0.006 0.000 2.200 67 D HA -0.182 4.458 4.640 -0.000 0.000 0.192 67 D C 2.529 178.818 176.300 -0.019 0.000 1.008 67 D CA 1.108 55.098 54.000 -0.017 0.000 0.872 67 D CB -0.344 40.432 40.800 -0.040 0.000 0.923 67 D HN 0.365 nan 8.370 nan 0.000 0.447 68 L N 0.747 121.968 121.223 -0.003 0.000 1.925 68 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 68 L C 2.641 179.512 176.870 0.001 0.000 1.082 68 L CA 1.063 55.899 54.840 -0.007 0.000 0.764 68 L CB -0.564 41.514 42.059 0.033 0.000 0.887 68 L HN -0.101 nan 8.230 nan 0.000 0.432 69 R N 0.720 121.237 120.500 0.029 0.000 2.133 69 R HA -0.191 4.149 4.340 -0.000 0.000 0.247 69 R C 2.183 178.479 176.300 -0.008 0.000 1.151 69 R CA 1.512 57.615 56.100 0.004 0.000 0.971 69 R CB -1.051 29.258 30.300 0.016 0.000 0.866 69 R HN 0.501 nan 8.270 nan 0.000 0.447 70 R N 0.242 120.742 120.500 0.001 0.000 2.052 70 R HA -0.023 4.317 4.340 -0.000 0.000 0.226 70 R C 2.270 178.558 176.300 -0.020 0.000 1.145 70 R CA 0.617 56.712 56.100 -0.009 0.000 0.952 70 R CB -0.267 30.031 30.300 -0.003 0.000 0.847 70 R HN 0.071 nan 8.270 nan 0.000 0.431 71 E N 1.407 121.592 120.200 -0.024 0.000 2.070 71 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 71 E C 1.879 178.458 176.600 -0.036 0.000 1.004 71 E CA 1.179 57.559 56.400 -0.032 0.000 0.805 71 E CB -0.295 29.380 29.700 -0.043 0.000 0.744 71 E HN 0.277 nan 8.360 nan 0.000 0.451 72 I N 0.398 120.944 120.570 -0.039 0.000 2.335 72 I HA -0.288 3.882 4.170 -0.000 0.000 0.251 72 I C 1.890 177.973 176.117 -0.056 0.000 1.129 72 I CA 1.246 62.519 61.300 -0.045 0.000 1.402 72 I CB 0.033 38.006 38.000 -0.045 0.000 1.069 72 I HN -0.045 nan 8.210 nan 0.000 0.424 73 S N 0.385 116.055 115.700 -0.050 0.000 2.428 73 S HA -0.051 4.419 4.470 -0.000 0.000 0.230 73 S C 1.832 176.404 174.600 -0.046 0.000 1.014 73 S CA 0.955 59.121 58.200 -0.057 0.000 0.957 73 S CB -0.032 63.142 63.200 -0.044 0.000 0.784 73 S HN 0.379 nan 8.310 nan 0.000 0.499 74 M N 1.851 121.430 119.600 -0.035 0.000 2.077 74 M HA -0.037 4.443 4.480 -0.000 0.000 0.261 74 M C 2.539 178.824 176.300 -0.025 0.000 1.070 74 M CA 1.538 56.822 55.300 -0.026 0.000 1.125 74 M CB -1.972 30.615 32.600 -0.022 0.000 1.339 74 M HN 0.432 nan 8.290 nan 0.000 0.409 75 S N 1.064 116.747 115.700 -0.028 0.000 2.359 75 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 75 S C 1.996 176.584 174.600 -0.020 0.000 1.035 75 S CA 1.375 59.563 58.200 -0.020 0.000 1.018 75 S CB -1.171 62.017 63.200 -0.021 0.000 0.876 75 S HN 0.483 nan 8.310 nan 0.000 0.448 76 I N 1.990 122.530 120.570 -0.050 0.000 2.454 76 I HA -0.144 4.026 4.170 -0.000 0.000 0.254 76 I C 2.759 178.856 176.117 -0.033 0.000 1.156 76 I CA 1.303 62.558 61.300 -0.075 0.000 1.433 76 I CB -0.350 37.531 38.000 -0.199 0.000 1.082 76 I HN 0.344 nan 8.210 nan 0.000 0.432 77 K N 1.400 121.782 120.400 -0.030 0.000 2.026 77 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 77 K C 2.415 179.018 176.600 0.004 0.000 1.048 77 K CA 1.336 57.615 56.287 -0.013 0.000 0.929 77 K CB -0.144 32.346 32.500 -0.016 0.000 0.713 77 K HN 0.123 nan 8.250 nan 0.000 0.439 78 R N 1.075 121.578 120.500 0.005 0.000 2.117 78 R HA -0.170 4.170 4.340 -0.000 0.000 0.243 78 R C 2.260 178.574 176.300 0.024 0.000 1.143 78 R CA 1.438 57.545 56.100 0.012 0.000 0.968 78 R CB -0.442 29.865 30.300 0.010 0.000 0.863 78 R HN 0.240 nan 8.270 nan 0.000 0.444 79 L N 0.753 121.999 121.223 0.037 0.000 1.951 79 L HA -0.321 4.019 4.340 -0.000 0.000 0.222 79 L C 2.753 179.650 176.870 0.046 0.000 1.078 79 L CA 1.938 56.813 54.840 0.058 0.000 0.778 79 L CB -0.819 41.308 42.059 0.114 0.000 0.893 79 L HN 0.258 nan 8.230 nan 0.000 0.436 80 M N -0.838 118.790 119.600 0.047 0.000 2.202 80 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 80 M C 0.830 177.142 176.300 0.021 0.000 1.063 80 M CA 1.660 56.978 55.300 0.031 0.000 1.097 80 M CB -1.415 31.201 32.600 0.028 0.000 1.382 80 M HN 0.230 nan 8.290 nan 0.000 0.413 81 D N 0.747 121.159 120.400 0.019 0.000 2.400 81 D HA 0.271 4.911 4.640 -0.000 0.000 0.243 81 D C 1.653 177.962 176.300 0.016 0.000 1.184 81 D CA 0.317 54.325 54.000 0.014 0.000 0.853 81 D CB 0.434 41.240 40.800 0.010 0.000 0.944 81 D HN 0.429 nan 8.370 nan 0.000 0.501 82 L N -1.671 119.564 121.223 0.020 0.000 2.718 82 L HA 0.197 4.537 4.340 -0.000 0.000 0.247 82 L C 1.389 178.274 176.870 0.024 0.000 1.028 82 L CA 0.631 55.484 54.840 0.021 0.000 1.031 82 L CB 0.764 42.839 42.059 0.025 0.000 1.910 82 L HN 0.194 nan 8.230 nan 0.000 0.526 83 G N 0.294 109.110 108.800 0.027 0.000 2.184 83 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.206 83 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.206 83 G C 0.381 175.307 174.900 0.044 0.000 0.995 83 G CA -0.039 45.079 45.100 0.030 0.000 0.651 83 G HN 0.423 nan 8.290 nan 0.000 0.511 84 C N -0.499 118.829 119.300 0.047 0.000 2.665 84 C HA 0.502 4.962 4.460 -0.000 0.000 0.416 84 C C 1.735 176.775 174.990 0.084 0.000 1.305 84 C CA 0.030 59.090 59.018 0.069 0.000 1.903 84 C CB -0.450 27.326 27.740 0.061 0.000 2.704 84 C HN 0.527 nan 8.230 nan 0.000 0.629 85 Y N 1.657 121.941 120.300 -0.026 0.000 2.181 85 Y HA -0.181 4.369 4.550 -0.000 0.000 0.284 85 Y C 2.795 178.641 175.900 -0.091 0.000 1.179 85 Y CA 2.534 60.605 58.100 -0.048 0.000 1.179 85 Y CB -0.511 37.923 38.460 -0.042 0.000 0.973 85 Y HN 0.835 nan 8.280 nan 0.000 0.519 86 R N -0.484 119.981 120.500 -0.058 0.000 2.082 86 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 86 R C 2.580 178.656 176.300 -0.374 0.000 1.136 86 R CA 1.708 57.670 56.100 -0.229 0.000 0.935 86 R CB -1.104 29.183 30.300 -0.023 0.000 0.842 86 R HN 0.524 nan 8.270 nan 0.000 0.430 87 G N 1.266 110.026 108.800 -0.067 0.000 2.491 87 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 87 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 87 G C 1.500 176.359 174.900 -0.069 0.000 1.180 87 G CA 1.378 46.511 45.100 0.056 0.000 0.774 87 G HN 0.289 nan 8.290 nan 0.000 0.562 88 L N -0.234 120.910 121.223 -0.132 0.000 1.997 88 L HA -0.177 4.163 4.340 -0.000 0.000 0.216 88 L C 3.075 179.803 176.870 -0.237 0.000 1.074 88 L CA 1.666 56.413 54.840 -0.154 0.000 0.763 88 L CB -0.819 41.141 42.059 -0.165 0.000 0.890 88 L HN 0.050 nan 8.230 nan 0.000 0.434 89 R N -0.275 119.958 120.500 -0.445 0.000 2.133 89 R HA -0.178 4.162 4.340 -0.000 0.000 0.247 89 R C 2.243 178.368 176.300 -0.293 0.000 1.151 89 R CA 1.572 57.393 56.100 -0.466 0.000 0.971 89 R CB -0.941 28.972 30.300 -0.645 0.000 0.866 89 R HN 0.585 nan 8.270 nan 0.000 0.447 90 H N 0.823 119.822 119.070 -0.118 0.000 2.261 90 H HA -0.060 4.496 4.556 -0.000 0.000 0.301 90 H C 2.070 177.362 175.328 -0.061 0.000 1.067 90 H CA 1.772 57.775 56.048 -0.075 0.000 1.297 90 H CB -0.353 29.375 29.762 -0.057 0.000 1.377 90 H HN 0.271 nan 8.280 nan 0.000 0.492 91 R N 1.193 121.740 120.500 0.080 0.000 2.377 91 R HA 0.009 4.349 4.340 -0.000 0.000 0.207 91 R C 1.482 177.780 176.300 -0.003 0.000 1.075 91 R CA 0.811 56.928 56.100 0.028 0.000 1.035 91 R CB -0.014 30.295 30.300 0.016 0.000 0.857 91 R HN 0.120 nan 8.270 nan 0.000 0.475 92 R N 0.103 120.588 120.500 -0.025 0.000 2.312 92 R HA 0.118 4.458 4.340 -0.000 0.000 0.205 92 R C 0.875 177.158 176.300 -0.028 0.000 0.904 92 R CA 0.665 56.742 56.100 -0.039 0.000 1.052 92 R CB 0.766 31.021 30.300 -0.075 0.000 1.014 92 R HN 0.553 nan 8.270 nan 0.000 0.503 93 G N 1.623 110.414 108.800 -0.014 0.000 2.168 93 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.263 93 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.263 93 G C 0.121 175.012 174.900 -0.015 0.000 0.977 93 G CA 0.242 45.339 45.100 -0.005 0.000 0.659 93 G HN 0.171 nan 8.290 nan 0.000 0.533 94 L N 1.401 122.599 121.223 -0.042 0.000 2.334 94 L HA 0.510 4.850 4.340 -0.000 0.000 0.272 94 L C -1.540 175.290 176.870 -0.067 0.000 1.020 94 L CA -2.522 52.287 54.840 -0.050 0.000 0.812 94 L CB 1.654 43.674 42.059 -0.065 0.000 1.264 94 L HN -0.101 nan 8.230 nan 0.000 0.439 95 P HA -0.004 nan 4.420 nan 0.000 0.269 95 P C 0.085 177.336 177.300 -0.081 0.000 1.217 95 P CA -0.074 63.005 63.100 -0.034 0.000 0.783 95 P CB 1.345 33.041 31.700 -0.006 0.000 0.898 96 V N 1.434 121.305 119.914 -0.070 0.000 3.359 96 V HA 0.143 4.263 4.120 -0.000 0.000 0.245 96 V C 2.338 178.440 176.094 0.013 0.000 1.247 96 V CA 0.488 62.731 62.300 -0.094 0.000 1.145 96 V CB -0.946 30.759 31.823 -0.197 0.000 0.906 96 V HN 0.317 nan 8.190 nan 0.000 0.464 97 R N 1.722 122.235 120.500 0.023 0.000 2.371 97 R HA 0.093 4.433 4.340 -0.000 0.000 0.226 97 R C 1.257 177.582 176.300 0.042 0.000 1.132 97 R CA 0.826 56.947 56.100 0.036 0.000 1.027 97 R CB -0.793 29.526 30.300 0.031 0.000 0.848 97 R HN 0.722 nan 8.270 nan 0.000 0.479 98 G N 0.266 109.097 108.800 0.051 0.000 2.756 98 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.272 98 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.272 98 G C -0.615 174.308 174.900 0.038 0.000 1.128 98 G CA -0.160 44.975 45.100 0.058 0.000 1.145 98 G HN 0.297 nan 8.290 nan 0.000 0.545 99 Q N -0.824 118.996 119.800 0.033 0.000 2.823 99 Q HA 0.777 5.117 4.340 -0.000 0.000 0.230 99 Q C 0.787 176.801 176.000 0.023 0.000 1.026 99 Q CA -0.804 55.013 55.803 0.023 0.000 0.940 99 Q CB 0.713 29.462 28.738 0.017 0.000 1.382 99 Q HN 0.636 nan 8.270 nan 0.000 0.502 100 R N -0.198 120.312 120.500 0.016 0.000 2.233 100 R HA 0.280 4.620 4.340 -0.000 0.000 0.334 100 R C 0.175 176.482 176.300 0.012 0.000 1.037 100 R CA -0.033 56.076 56.100 0.015 0.000 0.920 100 R CB 0.129 30.436 30.300 0.011 0.000 1.137 100 R HN 0.685 nan 8.270 nan 0.000 0.492 101 T N -0.073 114.489 114.554 0.014 0.000 3.155 101 T HA -0.121 4.229 4.350 -0.000 0.000 0.264 101 T C 1.124 175.829 174.700 0.007 0.000 1.160 101 T CA 0.889 62.995 62.100 0.009 0.000 1.075 101 T CB -0.088 68.786 68.868 0.009 0.000 0.921 101 T HN 0.763 nan 8.240 nan 0.000 0.533 102 K N 0.800 121.205 120.400 0.008 0.000 2.262 102 K HA 0.146 4.466 4.320 -0.000 0.000 0.200 102 K C 0.616 177.219 176.600 0.005 0.000 1.049 102 K CA 0.495 56.786 56.287 0.006 0.000 0.979 102 K CB 0.102 32.606 32.500 0.007 0.000 0.773 102 K HN 0.485 nan 8.250 nan 0.000 0.474 103 T N -1.021 113.536 114.554 0.005 0.000 2.821 103 T HA 0.269 4.619 4.350 -0.000 0.000 0.306 103 T C -1.362 173.341 174.700 0.004 0.000 1.313 103 T CA -1.180 60.922 62.100 0.004 0.000 1.012 103 T CB 0.976 69.847 68.868 0.004 0.000 1.298 103 T HN 0.214 nan 8.240 nan 0.000 0.502 104 N N 0.012 118.714 118.700 0.003 0.000 2.536 104 N HA -0.087 4.653 4.740 -0.000 0.000 0.299 104 N C 0.237 175.750 175.510 0.004 0.000 1.309 104 N CA 0.838 53.890 53.050 0.003 0.000 0.696 104 N CB -1.230 37.260 38.487 0.004 0.000 0.965 104 N HN 1.305 nan 8.380 nan 0.000 0.530 105 A N 1.151 123.972 122.820 0.003 0.000 2.709 105 A HA 0.127 4.447 4.320 -0.000 0.000 0.212 105 A C 1.615 179.200 177.584 0.001 0.000 1.280 105 A CA -0.222 51.816 52.037 0.002 0.000 1.034 105 A CB 0.387 19.388 19.000 0.001 0.000 1.255 105 A HN 0.270 nan 8.150 nan 0.000 0.547 106 R N 0.652 121.152 120.500 0.001 0.000 2.153 106 R HA -0.156 4.184 4.340 -0.000 0.000 0.252 106 R C 1.753 178.053 176.300 -0.000 0.000 1.158 106 R CA 2.204 58.304 56.100 -0.000 0.000 0.975 106 R CB -1.658 28.642 30.300 -0.001 0.000 0.871 106 R HN 0.503 nan 8.270 nan 0.000 0.450 107 T N 1.004 115.559 114.554 0.001 0.000 2.614 107 T HA -0.158 4.192 4.350 -0.000 0.000 0.263 107 T C 1.904 176.605 174.700 0.002 0.000 1.055 107 T CA 1.805 63.905 62.100 0.001 0.000 1.162 107 T CB -0.193 68.677 68.868 0.003 0.000 0.863 107 T HN 0.191 nan 8.240 nan 0.000 0.414 108 R N 2.388 122.891 120.500 0.005 0.000 2.096 108 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 108 R C 1.386 177.689 176.300 0.006 0.000 1.134 108 R CA 1.633 57.738 56.100 0.009 0.000 0.917 108 R CB -0.427 29.878 30.300 0.009 0.000 0.832 108 R HN 0.566 nan 8.270 nan 0.000 0.430 109 K N -1.007 119.394 120.400 0.002 0.000 2.829 109 K HA 0.365 4.685 4.320 -0.000 0.000 0.302 109 K C 0.426 177.025 176.600 -0.001 0.000 1.028 109 K CA -0.238 56.048 56.287 -0.001 0.000 1.054 109 K CB -0.325 32.173 32.500 -0.003 0.000 1.279 109 K HN 0.209 nan 8.250 nan 0.000 0.485 110 G N 0.354 109.153 108.800 -0.003 0.000 2.477 110 G HA2 0.382 4.342 3.960 -0.000 0.000 0.304 110 G HA3 0.382 4.342 3.960 -0.000 0.000 0.304 110 G C -2.267 172.631 174.900 -0.003 0.000 1.175 110 G CA -1.639 43.459 45.100 -0.003 0.000 0.907 110 G HN 0.538 nan 8.290 nan 0.000 0.509 111 P HA 0.083 nan 4.420 nan 0.000 0.274 111 P C -0.320 176.979 177.300 -0.002 0.000 1.264 111 P CA -0.548 62.550 63.100 -0.002 0.000 0.795 111 P CB 0.562 32.260 31.700 -0.003 0.000 1.064 112 R N 1.023 121.522 120.500 -0.002 0.000 2.770 112 R HA -0.070 4.270 4.340 -0.000 0.000 0.361 112 R C 0.874 177.173 176.300 -0.002 0.000 0.860 112 R CA 0.759 56.858 56.100 -0.001 0.000 1.071 112 R CB -1.046 29.254 30.300 -0.001 0.000 0.907 112 R HN 0.513 nan 8.270 nan 0.000 0.403 113 K N 5.045 125.444 120.400 -0.002 0.000 2.724 113 K HA 0.165 4.485 4.320 -0.000 0.000 0.198 113 K C -1.406 175.193 176.600 -0.002 0.000 1.099 113 K CA -1.118 55.168 56.287 -0.002 0.000 1.025 113 K CB 0.553 33.051 32.500 -0.002 0.000 1.509 113 K HN 0.408 nan 8.250 nan 0.000 0.564 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 114 P CB 0.000 31.700 31.700 -0.001 0.000 0.726