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 3nz2_1_K DATA FIRST_RESID 4 DATA SEQUENCE SELEKXLKGE HFDGASAEIE ALRSQAGRLK LEINQSLDEA ERYALQRELF DATA SEQUENCE GHLGHKSCVQ PPFHCEFGKT IRIGDHTFIN XNVVXLDGAP ITIGDHVLIG DATA SEQUENCE PSTQFYTASH SLDYRRRQAW ETICKPIVIE DDVWIGGNVV INQGVTIGAR DATA SEQUENCE SVVAANSVVN QDVPPDTLVG GTPARILRSL KD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.616 174.600 0.026 0.000 1.055 4 S CA 0.000 58.208 58.200 0.014 0.000 1.107 4 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 5 E N 0.344 120.567 120.200 0.039 0.000 2.106 5 E HA -0.018 4.332 4.350 0.000 0.000 0.192 5 E C 1.829 178.431 176.600 0.003 0.000 0.984 5 E CA 1.162 57.609 56.400 0.079 0.000 0.806 5 E CB -0.448 29.320 29.700 0.113 0.000 0.750 5 E HN 0.583 nan 8.360 nan 0.000 0.458 6 L N 1.487 122.677 121.223 -0.055 0.000 2.017 6 L HA -0.181 4.159 4.340 0.000 0.000 0.208 6 L C 2.143 178.913 176.870 -0.168 0.000 1.073 6 L CA 1.640 56.388 54.840 -0.153 0.000 0.745 6 L CB -0.072 41.914 42.059 -0.121 0.000 0.894 6 L HN -0.070 nan 8.230 nan 0.000 0.432 7 E N 0.409 120.555 120.200 -0.091 0.000 2.072 7 E HA -0.129 4.221 4.350 0.000 0.000 0.191 7 E C 0.986 177.550 176.600 -0.060 0.000 0.985 7 E CA 0.586 56.942 56.400 -0.073 0.000 0.801 7 E CB -0.251 29.427 29.700 -0.037 0.000 0.750 7 E HN 0.563 nan 8.360 nan 0.000 0.452 11 K N 0.982 121.348 120.400 -0.057 0.000 2.372 11 K HA 0.372 4.692 4.320 0.000 0.000 0.200 11 K C 1.081 177.684 176.600 0.006 0.000 1.022 11 K CA 0.641 56.916 56.287 -0.019 0.000 1.125 11 K CB 0.808 33.299 32.500 -0.014 0.000 0.855 11 K HN 0.358 nan 8.250 nan 0.000 0.524 12 G N 1.901 110.716 108.800 0.025 0.000 2.136 12 G HA2 -0.259 3.701 3.960 0.000 0.000 0.242 12 G HA3 -0.259 3.701 3.960 0.000 0.000 0.242 12 G C -0.305 174.631 174.900 0.059 0.000 0.989 12 G CA 0.114 45.248 45.100 0.056 0.000 0.682 12 G HN 0.389 nan 8.290 nan 0.000 0.522 13 E N -0.644 119.610 120.200 0.089 0.000 2.267 13 E HA 0.577 4.927 4.350 0.000 0.000 0.258 13 E C 0.239 176.978 176.600 0.232 0.000 1.074 13 E CA -0.978 55.461 56.400 0.065 0.000 0.915 13 E CB 0.897 30.634 29.700 0.061 0.000 1.186 13 E HN 0.562 nan 8.360 nan 0.000 0.439 14 H N -0.198 118.957 119.070 0.142 0.000 2.771 14 H HA 0.206 4.762 4.556 0.000 0.000 0.364 14 H C -0.562 174.850 175.328 0.141 0.000 1.133 14 H CA -0.195 55.870 56.048 0.029 0.000 1.423 14 H CB 0.357 30.076 29.762 -0.071 0.000 1.425 14 H HN 0.290 nan 8.280 nan 0.000 0.606 15 F N -1.522 118.538 119.950 0.184 0.000 2.643 15 F HA 0.306 4.833 4.527 0.000 0.000 0.314 15 F C -0.883 174.961 175.800 0.072 0.000 1.096 15 F CA -1.480 56.579 58.000 0.099 0.000 0.953 15 F CB 0.929 39.975 39.000 0.077 0.000 1.345 15 F HN 0.249 nan 8.300 nan 0.000 0.468 16 D N 1.276 121.818 120.400 0.237 0.000 2.336 16 D HA 0.235 4.875 4.640 0.000 0.000 0.249 16 D C 1.100 177.546 176.300 0.243 0.000 1.213 16 D CA 0.375 54.458 54.000 0.139 0.000 0.870 16 D CB 1.657 42.519 40.800 0.103 0.000 1.076 16 D HN 0.891 nan 8.370 nan 0.000 0.483 17 G N 2.437 111.364 108.800 0.211 0.000 2.422 17 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 17 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 17 G C 1.114 176.160 174.900 0.244 0.000 1.146 17 G CA 0.754 46.042 45.100 0.313 0.000 0.769 17 G HN 0.531 nan 8.290 nan 0.000 0.547 18 A N 0.440 123.353 122.820 0.154 0.000 2.379 18 A HA 0.517 4.837 4.320 0.000 0.000 0.236 18 A C 1.477 179.120 177.584 0.099 0.000 1.272 18 A CA 0.731 52.840 52.037 0.119 0.000 0.886 18 A CB -0.376 18.669 19.000 0.074 0.000 0.962 18 A HN 0.618 nan 8.150 nan 0.000 0.504 19 S N -0.132 115.633 115.700 0.108 0.000 2.558 19 S HA 0.297 4.767 4.470 0.000 0.000 0.291 19 S C 1.414 176.058 174.600 0.074 0.000 1.306 19 S CA 0.123 58.371 58.200 0.080 0.000 1.056 19 S CB 0.919 64.168 63.200 0.083 0.000 0.836 19 S HN 1.101 nan 8.310 nan 0.000 0.504 20 A N 3.033 125.886 122.820 0.054 0.000 1.903 20 A HA -0.195 4.125 4.320 0.000 0.000 0.219 20 A C 2.175 179.791 177.584 0.053 0.000 1.191 20 A CA 2.137 54.204 52.037 0.049 0.000 0.638 20 A CB -1.332 17.689 19.000 0.035 0.000 0.823 20 A HN 1.034 nan 8.150 nan 0.000 0.451 21 E N -0.412 119.814 120.200 0.044 0.000 2.031 21 E HA -0.169 4.181 4.350 0.000 0.000 0.193 21 E C 1.946 178.577 176.600 0.051 0.000 0.994 21 E CA 1.381 57.801 56.400 0.034 0.000 0.800 21 E CB -0.242 29.465 29.700 0.012 0.000 0.752 21 E HN 0.675 nan 8.360 nan 0.000 0.447 22 I N 1.604 122.209 120.570 0.057 0.000 2.127 22 I HA -0.324 3.846 4.170 0.000 0.000 0.241 22 I C 2.553 178.804 176.117 0.222 0.000 1.075 22 I CA 1.863 63.224 61.300 0.102 0.000 1.334 22 I CB -0.728 37.334 38.000 0.103 0.000 1.040 22 I HN 0.285 nan 8.210 nan 0.000 0.405 23 E N 1.921 122.226 120.200 0.175 0.000 2.204 23 E HA -0.214 4.136 4.350 0.000 0.000 0.195 23 E C 2.160 178.833 176.600 0.122 0.000 0.990 23 E CA 1.288 57.780 56.400 0.155 0.000 0.821 23 E CB -0.343 29.424 29.700 0.112 0.000 0.750 23 E HN 0.522 nan 8.360 nan 0.000 0.477 24 A N 1.472 124.354 122.820 0.103 0.000 1.930 24 A HA -0.091 4.229 4.320 0.000 0.000 0.217 24 A C 2.182 179.822 177.584 0.094 0.000 1.175 24 A CA 1.090 53.173 52.037 0.077 0.000 0.627 24 A CB -0.460 18.574 19.000 0.056 0.000 0.815 24 A HN 0.286 nan 8.150 nan 0.000 0.443 25 L N -0.127 121.182 121.223 0.142 0.000 2.072 25 L HA -0.027 4.313 4.340 0.000 0.000 0.205 25 L C 2.462 179.462 176.870 0.216 0.000 1.079 25 L CA 2.164 57.116 54.840 0.187 0.000 0.752 25 L CB -0.586 41.611 42.059 0.230 0.000 0.906 25 L HN 0.489 nan 8.230 nan 0.000 0.436 26 R N -1.211 119.434 120.500 0.243 0.000 2.096 26 R HA -0.142 4.198 4.340 0.000 0.000 0.235 26 R C 2.138 178.442 176.300 0.007 0.000 1.127 26 R CA 1.692 57.810 56.100 0.031 0.000 0.968 26 R CB -0.217 30.081 30.300 -0.004 0.000 0.861 26 R HN 0.385 nan 8.270 nan 0.000 0.440 27 S N 0.702 116.427 115.700 0.042 0.000 2.355 27 S HA -0.211 4.259 4.470 0.000 0.000 0.222 27 S C 1.785 176.393 174.600 0.013 0.000 1.031 27 S CA 1.421 59.635 58.200 0.023 0.000 0.993 27 S CB -0.226 62.993 63.200 0.032 0.000 0.859 27 S HN 0.485 nan 8.310 nan 0.000 0.453 28 Q N 1.158 120.973 119.800 0.024 0.000 2.030 28 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 28 Q C 2.183 178.178 176.000 -0.009 0.000 0.986 28 Q CA 1.651 57.460 55.803 0.010 0.000 0.843 28 Q CB -0.424 28.327 28.738 0.021 0.000 0.904 28 Q HN 0.518 nan 8.270 nan 0.000 0.420 29 A N 0.353 123.172 122.820 -0.001 0.000 1.978 29 A HA -0.114 4.206 4.320 0.000 0.000 0.220 29 A C 2.218 179.781 177.584 -0.035 0.000 1.170 29 A CA 1.647 53.669 52.037 -0.026 0.000 0.636 29 A CB -1.129 17.862 19.000 -0.016 0.000 0.810 29 A HN 0.637 nan 8.150 nan 0.000 0.448 30 G N -0.738 108.045 108.800 -0.028 0.000 2.403 30 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 30 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 30 G C 1.700 176.591 174.900 -0.016 0.000 1.154 30 G CA 0.859 45.946 45.100 -0.020 0.000 0.784 30 G HN 0.579 nan 8.290 nan 0.000 0.538 31 R N -0.016 120.473 120.500 -0.018 0.000 2.075 31 R HA 0.090 4.430 4.340 0.000 0.000 0.232 31 R C 2.426 178.706 176.300 -0.033 0.000 1.126 31 R CA 0.978 57.067 56.100 -0.019 0.000 0.963 31 R CB -0.359 29.931 30.300 -0.016 0.000 0.858 31 R HN 0.371 nan 8.270 nan 0.000 0.435 32 L N 0.646 121.838 121.223 -0.051 0.000 2.056 32 L HA -0.134 4.206 4.340 0.000 0.000 0.207 32 L C 2.553 179.373 176.870 -0.084 0.000 1.078 32 L CA 1.505 56.296 54.840 -0.081 0.000 0.749 32 L CB -0.348 41.639 42.059 -0.121 0.000 0.901 32 L HN 0.160 nan 8.230 nan 0.000 0.433 33 K N -0.030 120.331 120.400 -0.066 0.000 2.044 33 K HA -0.251 4.069 4.320 0.000 0.000 0.210 33 K C 2.016 178.600 176.600 -0.028 0.000 1.049 33 K CA 1.574 57.836 56.287 -0.041 0.000 0.927 33 K CB -0.343 32.158 32.500 0.003 0.000 0.713 33 K HN 0.066 nan 8.250 nan 0.000 0.443 34 L N 1.552 122.767 121.223 -0.014 0.000 2.083 34 L HA -0.184 4.156 4.340 0.000 0.000 0.209 34 L C 1.721 178.582 176.870 -0.015 0.000 1.083 34 L CA 1.748 56.586 54.840 -0.003 0.000 0.752 34 L CB -0.095 41.965 42.059 0.001 0.000 0.899 34 L HN 0.172 nan 8.230 nan 0.000 0.433 35 E N -0.604 119.578 120.200 -0.029 0.000 2.107 35 E HA -0.157 4.193 4.350 0.000 0.000 0.191 35 E C 2.215 178.792 176.600 -0.038 0.000 0.982 35 E CA 1.387 57.768 56.400 -0.031 0.000 0.809 35 E CB -0.104 29.573 29.700 -0.038 0.000 0.756 35 E HN 0.551 nan 8.360 nan 0.000 0.459 36 I N 1.687 122.224 120.570 -0.055 0.000 2.233 36 I HA -0.214 3.956 4.170 0.000 0.000 0.243 36 I C 1.693 177.787 176.117 -0.039 0.000 1.093 36 I CA 0.728 61.991 61.300 -0.062 0.000 1.380 36 I CB -0.205 37.734 38.000 -0.102 0.000 1.067 36 I HN 0.023 nan 8.210 nan 0.000 0.413 37 N N 0.650 119.329 118.700 -0.034 0.000 2.520 37 N HA -0.143 4.597 4.740 0.000 0.000 0.185 37 N C 1.287 176.794 175.510 -0.005 0.000 1.068 37 N CA 0.924 53.961 53.050 -0.022 0.000 0.911 37 N CB -0.097 38.373 38.487 -0.029 0.000 0.961 37 N HN 0.544 nan 8.380 nan 0.000 0.446 38 Q N -0.753 119.044 119.800 -0.006 0.000 2.217 38 Q HA 0.179 4.519 4.340 0.000 0.000 0.217 38 Q C -0.184 175.815 176.000 -0.002 0.000 0.844 38 Q CA -0.186 55.617 55.803 0.001 0.000 0.957 38 Q CB 0.848 29.587 28.738 0.002 0.000 1.127 38 Q HN 0.020 nan 8.270 nan 0.000 0.503 39 S N 0.372 116.068 115.700 -0.006 0.000 2.545 39 S HA 0.290 4.760 4.470 0.000 0.000 0.275 39 S C 0.453 175.054 174.600 0.002 0.000 1.299 39 S CA -0.429 57.769 58.200 -0.005 0.000 1.048 39 S CB 0.487 63.681 63.200 -0.010 0.000 0.938 39 S HN 0.359 nan 8.310 nan 0.000 0.496 40 L N 3.620 124.845 121.223 0.003 0.000 2.872 40 L HA 0.414 4.754 4.340 0.000 0.000 0.245 40 L C 0.338 177.211 176.870 0.006 0.000 1.211 40 L CA 0.046 54.890 54.840 0.007 0.000 1.013 40 L CB 0.118 42.181 42.059 0.007 0.000 1.326 40 L HN 0.616 nan 8.230 nan 0.000 0.525 41 D N 0.552 120.955 120.400 0.006 0.000 2.454 41 D HA 0.118 4.758 4.640 0.000 0.000 0.247 41 D C 0.565 176.874 176.300 0.014 0.000 1.129 41 D CA -0.102 53.902 54.000 0.007 0.000 0.877 41 D CB 1.361 42.163 40.800 0.004 0.000 1.082 41 D HN 0.195 nan 8.370 nan 0.000 0.537 42 E N 1.701 121.909 120.200 0.014 0.000 2.085 42 E HA -0.200 4.150 4.350 0.000 0.000 0.194 42 E C 1.839 178.464 176.600 0.042 0.000 0.994 42 E CA 1.203 57.616 56.400 0.023 0.000 0.801 42 E CB 0.218 29.922 29.700 0.007 0.000 0.743 42 E HN 0.489 nan 8.360 nan 0.000 0.453 43 A N 1.123 123.958 122.820 0.026 0.000 1.929 43 A HA -0.178 4.142 4.320 0.000 0.000 0.216 43 A C 2.066 179.699 177.584 0.081 0.000 1.176 43 A CA 1.502 53.563 52.037 0.041 0.000 0.628 43 A CB -0.198 18.807 19.000 0.008 0.000 0.816 43 A HN 0.129 nan 8.150 nan 0.000 0.444 44 E N -0.041 120.185 120.200 0.043 0.000 2.230 44 E HA -0.052 4.298 4.350 0.000 0.000 0.192 44 E C 2.025 178.634 176.600 0.014 0.000 0.987 44 E CA 0.883 57.298 56.400 0.025 0.000 0.841 44 E CB -0.233 29.471 29.700 0.007 0.000 0.783 44 E HN 0.535 nan 8.360 nan 0.000 0.481 45 R N -1.150 119.364 120.500 0.024 0.000 2.075 45 R HA -0.157 4.183 4.340 0.000 0.000 0.232 45 R C 2.101 178.404 176.300 0.005 0.000 1.126 45 R CA 1.478 57.580 56.100 0.002 0.000 0.963 45 R CB -0.499 29.808 30.300 0.011 0.000 0.858 45 R HN 0.287 nan 8.270 nan 0.000 0.435 46 Y N 0.598 120.865 120.300 -0.055 0.000 2.097 46 Y HA -0.246 4.304 4.550 -0.000 0.000 0.282 46 Y C 2.099 177.965 175.900 -0.056 0.000 1.152 46 Y CA 1.784 59.851 58.100 -0.055 0.000 1.136 46 Y CB -0.563 37.867 38.460 -0.049 0.000 0.975 46 Y HN 0.183 nan 8.280 nan 0.000 0.498 47 A N 0.306 123.127 122.820 0.001 0.000 1.917 47 A HA -0.214 4.106 4.320 0.000 0.000 0.219 47 A C 2.346 179.845 177.584 -0.142 0.000 1.182 47 A CA 2.046 54.042 52.037 -0.070 0.000 0.633 47 A CB -1.226 17.778 19.000 0.006 0.000 0.819 47 A HN 0.585 nan 8.150 nan 0.000 0.448 48 L N -1.248 119.900 121.223 -0.125 0.000 2.017 48 L HA -0.244 4.096 4.340 0.000 0.000 0.208 48 L C 2.859 179.587 176.870 -0.237 0.000 1.073 48 L CA 1.676 56.428 54.840 -0.147 0.000 0.745 48 L CB -0.546 41.443 42.059 -0.117 0.000 0.894 48 L HN 0.479 nan 8.230 nan 0.000 0.432 49 Q N -0.513 119.114 119.800 -0.289 0.000 2.291 49 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 49 Q C 2.206 177.995 176.000 -0.352 0.000 0.976 49 Q CA 1.030 56.585 55.803 -0.413 0.000 0.875 49 Q CB 0.046 28.616 28.738 -0.281 0.000 0.927 49 Q HN 0.387 nan 8.270 nan 0.000 0.450 50 R N 0.156 120.466 120.500 -0.316 0.000 2.193 50 R HA -0.059 4.281 4.340 0.000 0.000 0.213 50 R C 1.539 177.754 176.300 -0.141 0.000 1.055 50 R CA 0.832 56.794 56.100 -0.229 0.000 0.995 50 R CB 0.235 30.368 30.300 -0.278 0.000 0.893 50 R HN 0.319 nan 8.270 nan 0.000 0.459 51 E N 0.190 120.296 120.200 -0.157 0.000 2.230 51 E HA -0.118 4.232 4.350 0.000 0.000 0.192 51 E C 1.625 178.143 176.600 -0.137 0.000 0.987 51 E CA 0.432 56.765 56.400 -0.112 0.000 0.841 51 E CB 0.113 29.756 29.700 -0.095 0.000 0.783 51 E HN 0.133 nan 8.360 nan 0.000 0.481 52 L N 0.290 121.355 121.223 -0.262 0.000 2.068 52 L HA 0.064 4.404 4.340 0.000 0.000 0.204 52 L C 0.350 177.056 176.870 -0.273 0.000 1.076 52 L CA 1.312 55.938 54.840 -0.357 0.000 0.753 52 L CB 0.012 41.691 42.059 -0.635 0.000 0.910 52 L HN -0.176 nan 8.230 nan 0.000 0.439 53 F N -0.652 119.248 119.950 -0.083 0.000 2.380 53 F HA 0.473 5.000 4.527 -0.000 0.000 0.321 53 F C 1.716 177.496 175.800 -0.033 0.000 1.103 53 F CA -0.589 57.372 58.000 -0.065 0.000 1.067 53 F CB 0.356 39.275 39.000 -0.137 0.000 1.265 53 F HN -0.094 nan 8.300 nan 0.000 0.517 54 G N -0.914 108.028 108.800 0.236 0.000 2.408 54 G HA2 -0.134 3.826 3.960 0.000 0.000 0.217 54 G HA3 -0.134 3.826 3.960 0.000 0.000 0.217 54 G C -0.392 174.619 174.900 0.186 0.000 1.150 54 G CA 1.087 46.278 45.100 0.150 0.000 0.776 54 G HN 0.647 nan 8.290 nan 0.000 0.542 55 H N -2.233 116.863 119.070 0.045 0.000 3.129 55 H HA 0.541 5.097 4.556 -0.000 0.000 0.342 55 H C -2.070 173.230 175.328 -0.046 0.000 1.092 55 H CA -0.901 55.145 56.048 -0.003 0.000 1.310 55 H CB 1.567 31.313 29.762 -0.027 0.000 1.932 55 H HN 0.060 nan 8.280 nan 0.000 0.507 56 L N 4.635 125.503 121.223 -0.592 0.000 2.376 56 L HA 0.743 5.083 4.340 0.000 0.000 0.275 56 L C 0.134 176.681 176.870 -0.537 0.000 0.987 56 L CA 0.059 54.625 54.840 -0.457 0.000 0.828 56 L CB 1.488 43.362 42.059 -0.308 0.000 1.249 56 L HN 0.835 nan 8.230 nan 0.000 0.409 57 G N 2.449 111.060 108.800 -0.315 0.000 2.580 57 G HA2 0.206 4.166 3.960 0.000 0.000 0.278 57 G HA3 0.206 4.166 3.960 0.000 0.000 0.278 57 G C -0.510 174.462 174.900 0.120 0.000 1.212 57 G CA -0.564 44.469 45.100 -0.112 0.000 0.939 57 G HN 0.756 nan 8.290 nan 0.000 0.513 58 H N 0.499 119.561 119.070 -0.013 0.000 3.125 58 H HA 0.023 4.579 4.556 0.000 0.000 0.310 58 H C 0.200 175.393 175.328 -0.225 0.000 0.980 58 H CA 0.436 56.437 56.048 -0.077 0.000 1.422 58 H CB 0.262 29.985 29.762 -0.066 0.000 1.432 58 H HN 0.552 nan 8.280 nan 0.000 0.577 59 K N 1.225 121.520 120.400 -0.174 0.000 3.117 59 K HA -0.154 4.166 4.320 0.000 0.000 0.269 59 K C -0.668 175.812 176.600 -0.201 0.000 1.098 59 K CA 0.250 56.358 56.287 -0.298 0.000 0.785 59 K CB -1.240 30.945 32.500 -0.523 0.000 1.242 59 K HN 0.419 nan 8.250 nan 0.000 0.491 60 S N -0.045 115.623 115.700 -0.054 0.000 2.578 60 S HA 0.603 5.073 4.470 0.000 0.000 0.301 60 S C -0.207 174.437 174.600 0.072 0.000 1.091 60 S CA -0.698 57.512 58.200 0.018 0.000 1.032 60 S CB 2.034 65.238 63.200 0.007 0.000 1.064 60 S HN 0.347 nan 8.310 nan 0.000 0.508 61 C N 2.294 121.619 119.300 0.043 0.000 2.547 61 C HA 0.710 5.170 4.460 0.000 0.000 0.313 61 C C -0.519 174.352 174.990 -0.198 0.000 1.191 61 C CA -0.708 58.312 59.018 0.003 0.000 1.474 61 C CB 0.964 28.769 27.740 0.109 0.000 2.081 61 C HN 0.633 nan 8.230 nan 0.000 0.476 62 V N 4.268 124.079 119.914 -0.172 0.000 2.376 62 V HA 0.340 4.460 4.120 0.000 0.000 0.287 62 V C -0.547 175.442 176.094 -0.176 0.000 1.015 62 V CA -0.388 61.755 62.300 -0.261 0.000 0.834 62 V CB 1.332 32.967 31.823 -0.314 0.000 1.001 62 V HN 0.796 nan 8.190 nan 0.000 0.428 63 Q N 6.243 125.925 119.800 -0.196 0.000 2.288 63 Q HA 0.389 4.729 4.340 0.000 0.000 0.254 63 Q C -2.346 173.651 176.000 -0.005 0.000 0.932 63 Q CA -1.997 53.761 55.803 -0.075 0.000 0.902 63 Q CB 1.427 30.130 28.738 -0.059 0.000 1.203 63 Q HN 0.439 nan 8.270 nan 0.000 0.415 64 P HA 0.288 nan 4.420 nan 0.000 0.277 64 P C -2.401 174.913 177.300 0.024 0.000 1.240 64 P CA -1.403 61.704 63.100 0.013 0.000 0.798 64 P CB 0.068 31.767 31.700 -0.001 0.000 0.979 65 P HA 0.348 nan 4.420 nan 0.000 0.284 65 P C -1.357 175.867 177.300 -0.128 0.000 1.253 65 P CA -0.175 62.876 63.100 -0.082 0.000 0.800 65 P CB 0.618 32.287 31.700 -0.052 0.000 0.961 66 F N 2.868 122.571 119.950 -0.412 0.000 2.520 66 F HA 0.406 4.933 4.527 0.000 0.000 0.322 66 F C -0.458 175.025 175.800 -0.528 0.000 1.103 66 F CA -0.514 57.291 58.000 -0.325 0.000 0.926 66 F CB 1.499 40.431 39.000 -0.114 0.000 1.154 66 F HN 0.299 nan 8.300 nan 0.000 0.453 67 H N 5.436 124.160 119.070 -0.577 0.000 2.547 67 H HA 0.561 5.117 4.556 0.000 0.000 0.342 67 H C -0.470 174.515 175.328 -0.571 0.000 1.048 67 H CA -0.545 55.260 56.048 -0.405 0.000 1.204 67 H CB 1.354 30.986 29.762 -0.216 0.000 1.493 67 H HN 0.957 nan 8.280 nan 0.000 0.511 68 C N 0.660 119.871 119.300 -0.147 0.000 3.311 68 C HA 0.454 4.914 4.460 0.000 0.000 0.366 68 C C 1.246 176.198 174.990 -0.064 0.000 1.694 68 C CA -0.654 58.326 59.018 -0.062 0.000 1.244 68 C CB 2.114 29.928 27.740 0.122 0.000 2.038 68 C HN 0.924 nan 8.230 nan 0.000 0.436 69 E N -1.235 118.894 120.200 -0.117 0.000 2.332 69 E HA 0.304 4.654 4.350 0.000 0.000 0.202 69 E C 0.719 176.948 176.600 -0.618 0.000 0.877 69 E CA 0.489 56.630 56.400 -0.431 0.000 0.979 69 E CB 0.264 29.609 29.700 -0.592 0.000 0.969 69 E HN 0.723 nan 8.360 nan 0.000 0.495 70 F N -1.278 118.714 119.950 0.069 0.000 2.729 70 F HA 0.396 4.923 4.527 -0.000 0.000 0.304 70 F C 1.620 177.456 175.800 0.060 0.000 1.008 70 F CA 0.439 58.470 58.000 0.052 0.000 1.188 70 F CB 0.873 39.896 39.000 0.038 0.000 0.980 70 F HN 0.226 nan 8.300 nan 0.000 0.627 71 G N 0.920 109.880 108.800 0.267 0.000 4.754 71 G HA2 -0.368 3.592 3.960 0.000 0.000 0.222 71 G HA3 -0.368 3.592 3.960 0.000 0.000 0.222 71 G C 1.513 176.573 174.900 0.267 0.000 1.377 71 G CA 0.662 45.904 45.100 0.237 0.000 0.942 71 G HN 0.126 nan 8.290 nan 0.000 0.671 72 K N 0.960 121.468 120.400 0.181 0.000 2.442 72 K HA 0.008 4.328 4.320 0.000 0.000 0.198 72 K C 2.394 179.069 176.600 0.124 0.000 1.044 72 K CA 1.515 57.884 56.287 0.135 0.000 0.948 72 K CB -0.600 31.950 32.500 0.083 0.000 0.762 72 K HN 0.538 nan 8.250 nan 0.000 0.472 73 T N 0.963 115.604 114.554 0.144 0.000 2.995 73 T HA 0.058 4.408 4.350 0.000 0.000 0.269 73 T C 0.851 175.609 174.700 0.097 0.000 1.091 73 T CA 0.351 62.510 62.100 0.099 0.000 1.128 73 T CB 0.057 68.990 68.868 0.109 0.000 0.891 73 T HN 0.052 nan 8.240 nan 0.000 0.492 74 I N 1.935 122.590 120.570 0.142 0.000 2.365 74 I HA 0.335 4.505 4.170 0.000 0.000 0.291 74 I C 0.155 176.268 176.117 -0.006 0.000 1.004 74 I CA -0.435 60.893 61.300 0.047 0.000 1.311 74 I CB 1.099 39.117 38.000 0.029 0.000 1.401 74 I HN -0.174 nan 8.210 nan 0.000 0.491 75 R N 6.971 127.440 120.500 -0.050 0.000 2.439 75 R HA 0.662 5.002 4.340 0.000 0.000 0.310 75 R C -1.136 175.119 176.300 -0.076 0.000 0.955 75 R CA -0.656 55.439 56.100 -0.008 0.000 0.853 75 R CB 1.997 32.317 30.300 0.034 0.000 1.171 75 R HN 0.543 nan 8.270 nan 0.000 0.449 76 I N 1.695 122.197 120.570 -0.114 0.000 2.474 76 I HA 0.357 4.527 4.170 0.000 0.000 0.294 76 I C 0.998 177.099 176.117 -0.027 0.000 1.005 76 I CA -0.649 60.556 61.300 -0.158 0.000 1.113 76 I CB 2.079 39.868 38.000 -0.351 0.000 1.289 76 I HN 0.676 nan 8.210 nan 0.000 0.436 77 G N 3.891 112.687 108.800 -0.008 0.000 2.489 77 G HA2 0.157 4.117 3.960 0.000 0.000 0.271 77 G HA3 0.157 4.117 3.960 0.000 0.000 0.271 77 G C -0.527 174.368 174.900 -0.007 0.000 1.427 77 G CA -0.314 44.804 45.100 0.030 0.000 1.057 77 G HN 0.512 nan 8.290 nan 0.000 0.532 78 D N -0.748 119.643 120.400 -0.016 0.000 2.283 78 D HA 0.268 4.908 4.640 0.000 0.000 0.248 78 D C 0.416 176.688 176.300 -0.047 0.000 1.072 78 D CA -0.031 53.952 54.000 -0.029 0.000 0.929 78 D CB 0.338 41.139 40.800 0.001 0.000 1.182 78 D HN 0.484 nan 8.370 nan 0.000 0.433 79 H N -0.572 118.413 119.070 -0.141 0.000 2.626 79 H HA -0.157 4.399 4.556 0.000 0.000 0.317 79 H C -0.424 174.852 175.328 -0.087 0.000 1.140 79 H CA 0.823 56.777 56.048 -0.157 0.000 1.134 79 H CB -1.250 28.287 29.762 -0.376 0.000 1.486 79 H HN 0.138 nan 8.280 nan 0.000 0.417 80 T N 0.728 115.309 114.554 0.045 0.000 2.863 80 T HA 0.501 4.851 4.350 0.000 0.000 0.285 80 T C -0.606 174.171 174.700 0.129 0.000 1.009 80 T CA -0.573 61.576 62.100 0.081 0.000 0.989 80 T CB 1.639 70.519 68.868 0.021 0.000 1.004 80 T HN 0.271 nan 8.240 nan 0.000 0.455 81 F N 3.829 123.787 119.950 0.013 0.000 2.529 81 F HA 0.749 5.276 4.527 -0.000 0.000 0.320 81 F C -1.444 174.377 175.800 0.035 0.000 1.118 81 F CA -1.072 56.936 58.000 0.014 0.000 0.915 81 F CB 0.949 39.960 39.000 0.018 0.000 1.161 81 F HN 0.405 nan 8.300 nan 0.000 0.445 82 I N 5.786 125.878 120.570 -0.798 0.000 2.439 82 I HA 0.230 4.400 4.170 0.000 0.000 0.285 82 I C -0.297 175.411 176.117 -0.681 0.000 1.021 82 I CA -0.851 60.156 61.300 -0.487 0.000 1.091 82 I CB 1.462 39.320 38.000 -0.238 0.000 1.242 82 I HN 0.599 nan 8.210 nan 0.000 0.439 86 V N 1.531 121.495 119.914 0.083 0.000 2.732 86 V HA 0.408 4.528 4.120 0.000 0.000 0.297 86 V C 0.599 176.618 176.094 -0.125 0.000 1.060 86 V CA 0.025 62.352 62.300 0.046 0.000 1.038 86 V CB 1.628 33.534 31.823 0.137 0.000 1.003 86 V HN -0.089 nan 8.190 nan 0.000 0.481 90 D N 0.562 121.111 120.400 0.249 0.000 2.755 90 D HA 0.130 4.770 4.640 0.000 0.000 0.257 90 D C 1.346 177.834 176.300 0.314 0.000 1.291 90 D CA 0.078 54.239 54.000 0.268 0.000 0.836 90 D CB 0.908 41.861 40.800 0.255 0.000 1.059 90 D HN 0.527 nan 8.370 nan 0.000 0.486 91 G N 0.194 109.169 108.800 0.292 0.000 2.442 91 G HA2 0.037 3.997 3.960 0.000 0.000 0.219 91 G HA3 0.037 3.997 3.960 0.000 0.000 0.219 91 G C 0.727 175.573 174.900 -0.090 0.000 1.141 91 G CA 0.763 45.903 45.100 0.066 0.000 0.763 91 G HN 0.604 nan 8.290 nan 0.000 0.554 92 A N -0.188 122.637 122.820 0.009 0.000 2.299 92 A HA 0.753 5.073 4.320 0.000 0.000 0.332 92 A C -2.673 174.931 177.584 0.033 0.000 1.131 92 A CA -1.642 50.391 52.037 -0.007 0.000 0.844 92 A CB 1.048 20.059 19.000 0.018 0.000 1.251 92 A HN 0.053 nan 8.150 nan 0.000 0.486 93 P HA 0.212 nan 4.420 nan 0.000 0.264 93 P C -0.983 176.349 177.300 0.053 0.000 1.193 93 P CA 0.751 63.869 63.100 0.031 0.000 0.763 93 P CB 0.134 31.842 31.700 0.014 0.000 0.810 94 I N 2.869 123.470 120.570 0.052 0.000 2.362 94 I HA 0.269 4.439 4.170 0.000 0.000 0.289 94 I C 0.102 176.221 176.117 0.003 0.000 0.994 94 I CA -0.229 61.098 61.300 0.044 0.000 1.158 94 I CB 1.528 39.538 38.000 0.017 0.000 1.315 94 I HN 0.122 nan 8.210 nan 0.000 0.451 95 T N 7.281 121.846 114.554 0.018 0.000 2.786 95 T HA 0.615 4.965 4.350 0.000 0.000 0.283 95 T C -0.218 174.488 174.700 0.010 0.000 0.992 95 T CA -0.307 61.795 62.100 0.003 0.000 0.954 95 T CB 1.088 69.965 68.868 0.014 0.000 0.934 95 T HN 0.283 nan 8.240 nan 0.000 0.440 96 I N 2.389 122.947 120.570 -0.020 0.000 2.465 96 I HA 0.513 4.683 4.170 0.000 0.000 0.291 96 I C 1.107 177.228 176.117 0.007 0.000 1.014 96 I CA -0.893 60.403 61.300 -0.006 0.000 1.093 96 I CB 1.908 39.867 38.000 -0.068 0.000 1.267 96 I HN 0.704 nan 8.210 nan 0.000 0.431 97 G N 4.312 113.134 108.800 0.037 0.000 2.489 97 G HA2 0.178 4.138 3.960 0.000 0.000 0.271 97 G HA3 0.178 4.138 3.960 0.000 0.000 0.271 97 G C -0.501 174.422 174.900 0.037 0.000 1.427 97 G CA -0.351 44.774 45.100 0.042 0.000 1.057 97 G HN 0.542 nan 8.290 nan 0.000 0.532 98 D N -1.189 119.238 120.400 0.045 0.000 2.253 98 D HA 0.346 4.986 4.640 0.000 0.000 0.249 98 D C 0.060 176.410 176.300 0.082 0.000 1.049 98 D CA -0.124 53.874 54.000 -0.002 0.000 0.929 98 D CB 0.758 41.540 40.800 -0.030 0.000 1.176 98 D HN 0.612 nan 8.370 nan 0.000 0.437 99 H N -1.888 117.243 119.070 0.100 0.000 2.862 99 H HA -0.136 4.420 4.556 0.000 0.000 0.290 99 H C -0.422 174.959 175.328 0.089 0.000 1.211 99 H CA -0.004 56.094 56.048 0.085 0.000 1.140 99 H CB -1.372 28.412 29.762 0.036 0.000 1.341 99 H HN 0.024 nan 8.280 nan 0.000 0.392 100 V N 1.364 121.380 119.914 0.169 0.000 2.567 100 V HA 0.308 4.428 4.120 0.000 0.000 0.289 100 V C 0.685 176.896 176.094 0.195 0.000 1.049 100 V CA -0.363 62.039 62.300 0.171 0.000 0.969 100 V CB 1.669 33.572 31.823 0.134 0.000 0.995 100 V HN 0.194 nan 8.190 nan 0.000 0.471 101 L N 6.042 127.406 121.223 0.235 0.000 2.349 101 L HA 0.614 4.954 4.340 0.000 0.000 0.278 101 L C -0.779 176.310 176.870 0.365 0.000 0.996 101 L CA -0.246 54.766 54.840 0.286 0.000 0.825 101 L CB 1.721 43.869 42.059 0.148 0.000 1.243 101 L HN 0.469 nan 8.230 nan 0.000 0.412 102 I N 2.361 123.129 120.570 0.329 0.000 2.389 102 I HA 0.425 4.595 4.170 0.000 0.000 0.288 102 I C 0.810 177.108 176.117 0.302 0.000 0.999 102 I CA -0.395 61.091 61.300 0.310 0.000 1.129 102 I CB 1.946 40.103 38.000 0.260 0.000 1.288 102 I HN 0.617 nan 8.210 nan 0.000 0.444 103 G N 6.147 115.134 108.800 0.312 0.000 2.634 103 G HA2 0.391 4.351 3.960 0.000 0.000 0.255 103 G HA3 0.391 4.351 3.960 0.000 0.000 0.255 103 G C -2.712 172.306 174.900 0.197 0.000 1.205 103 G CA -1.141 44.126 45.100 0.278 0.000 0.884 103 G HN 0.278 nan 8.290 nan 0.000 0.549 104 P HA 0.069 nan 4.420 nan 0.000 0.266 104 P C 0.592 177.958 177.300 0.109 0.000 1.195 104 P CA 1.228 64.409 63.100 0.135 0.000 0.768 104 P CB 1.159 32.934 31.700 0.125 0.000 0.838 105 S N -0.291 115.470 115.700 0.101 0.000 3.476 105 S HA -0.174 4.296 4.470 0.000 0.000 0.309 105 S C 0.248 174.886 174.600 0.064 0.000 1.222 105 S CA 1.200 59.448 58.200 0.080 0.000 0.922 105 S CB -2.883 60.358 63.200 0.067 0.000 1.023 105 S HN 0.501 nan 8.310 nan 0.000 0.591 106 T N 3.286 117.893 114.554 0.088 0.000 2.900 106 T HA 0.410 4.760 4.350 0.000 0.000 0.307 106 T C 0.014 174.757 174.700 0.071 0.000 1.065 106 T CA 0.024 62.164 62.100 0.066 0.000 1.105 106 T CB 0.758 69.704 68.868 0.130 0.000 0.979 106 T HN 0.509 nan 8.240 nan 0.000 0.544 107 Q N 2.026 121.771 119.800 -0.092 0.000 2.310 107 Q HA 0.385 4.725 4.340 0.000 0.000 0.270 107 Q C -1.262 174.502 176.000 -0.393 0.000 1.025 107 Q CA -0.297 55.386 55.803 -0.199 0.000 0.772 107 Q CB 1.874 30.327 28.738 -0.474 0.000 1.253 107 Q HN 0.609 nan 8.270 nan 0.000 0.450 108 F N 2.279 122.066 119.950 -0.271 0.000 2.404 108 F HA 0.365 4.892 4.527 0.000 0.000 0.354 108 F C -0.440 175.361 175.800 0.002 0.000 1.122 108 F CA -0.853 57.045 58.000 -0.169 0.000 1.080 108 F CB 1.028 40.013 39.000 -0.025 0.000 1.131 108 F HN 0.359 nan 8.300 nan 0.000 0.471 109 Y N 1.442 121.812 120.300 0.117 0.000 2.686 109 Y HA 0.177 4.727 4.550 0.000 0.000 0.331 109 Y C 1.213 177.155 175.900 0.070 0.000 0.996 109 Y CA -1.946 56.196 58.100 0.071 0.000 1.293 109 Y CB 0.753 39.220 38.460 0.011 0.000 1.092 109 Y HN 0.634 nan 8.280 nan 0.000 0.524 110 T N -1.666 113.035 114.554 0.245 0.000 3.118 110 T HA 0.370 4.720 4.350 0.000 0.000 0.260 110 T C 0.789 175.565 174.700 0.128 0.000 1.139 110 T CA 0.362 62.561 62.100 0.165 0.000 1.085 110 T CB 0.028 68.987 68.868 0.151 0.000 0.934 110 T HN 0.455 nan 8.240 nan 0.000 0.518 111 A N 0.567 123.455 122.820 0.114 0.000 2.306 111 A HA 0.761 5.081 4.320 0.000 0.000 0.314 111 A C 0.114 177.642 177.584 -0.093 0.000 1.164 111 A CA -0.644 51.416 52.037 0.038 0.000 0.822 111 A CB 1.339 20.357 19.000 0.030 0.000 1.130 111 A HN 0.364 nan 8.150 nan 0.000 0.496 112 S N 0.071 115.678 115.700 -0.155 0.000 2.671 112 S HA 0.744 5.214 4.470 0.000 0.000 0.277 112 S C -1.174 173.216 174.600 -0.351 0.000 1.165 112 S CA -0.719 57.317 58.200 -0.272 0.000 0.822 112 S CB 0.935 64.095 63.200 -0.067 0.000 1.150 112 S HN 0.811 nan 8.310 nan 0.000 0.479 113 H N 0.107 119.213 119.070 0.059 0.000 2.869 113 H HA 0.554 5.110 4.556 0.000 0.000 0.342 113 H C -0.369 174.999 175.328 0.067 0.000 1.250 113 H CA -0.649 55.439 56.048 0.068 0.000 1.217 113 H CB 1.137 30.921 29.762 0.037 0.000 1.917 113 H HN 0.543 nan 8.280 nan 0.000 0.586 114 S N -0.073 115.760 115.700 0.222 0.000 2.586 114 S HA 0.179 4.649 4.470 0.000 0.000 0.274 114 S C 1.394 176.062 174.600 0.112 0.000 1.281 114 S CA -0.648 57.632 58.200 0.132 0.000 1.035 114 S CB 0.261 63.523 63.200 0.103 0.000 0.962 114 S HN 0.500 nan 8.310 nan 0.000 0.512 115 L N 1.999 123.272 121.223 0.083 0.000 2.275 115 L HA 0.045 4.385 4.340 0.000 0.000 0.215 115 L C 0.646 177.565 176.870 0.081 0.000 1.119 115 L CA 0.669 55.556 54.840 0.078 0.000 0.790 115 L CB -0.204 41.891 42.059 0.060 0.000 0.919 115 L HN 0.683 nan 8.230 nan 0.000 0.443 116 D N -1.048 119.384 120.400 0.053 0.000 2.295 116 D HA -0.030 4.610 4.640 0.000 0.000 0.248 116 D C 0.983 177.279 176.300 -0.007 0.000 1.154 116 D CA -0.372 53.634 54.000 0.010 0.000 0.857 116 D CB 0.848 41.617 40.800 -0.051 0.000 1.117 116 D HN 0.202 nan 8.370 nan 0.000 0.468 117 Y N 3.452 123.761 120.300 0.015 0.000 2.293 117 Y HA 0.002 4.552 4.550 0.000 0.000 0.291 117 Y C 1.754 177.657 175.900 0.004 0.000 1.137 117 Y CA 0.711 58.816 58.100 0.008 0.000 1.202 117 Y CB -0.337 38.126 38.460 0.004 0.000 0.990 117 Y HN 0.294 nan 8.280 nan 0.000 0.537 118 R N 0.554 120.506 120.500 -0.912 0.000 2.159 118 R HA -0.087 4.253 4.340 0.000 0.000 0.237 118 R C 1.709 177.880 176.300 -0.213 0.000 1.131 118 R CA 1.602 57.358 56.100 -0.573 0.000 0.982 118 R CB -0.303 29.659 30.300 -0.563 0.000 0.868 118 R HN 0.350 nan 8.270 nan 0.000 0.453 119 R N 0.004 120.418 120.500 -0.142 0.000 2.426 119 R HA 0.162 4.502 4.340 0.000 0.000 0.263 119 R C 1.152 177.437 176.300 -0.025 0.000 0.961 119 R CA 0.094 56.162 56.100 -0.055 0.000 1.086 119 R CB 0.417 30.714 30.300 -0.005 0.000 1.186 119 R HN 0.054 nan 8.270 nan 0.000 0.537 120 R N -0.992 119.499 120.500 -0.014 0.000 2.531 120 R HA 0.114 4.454 4.340 0.000 0.000 0.316 120 R C 0.954 177.281 176.300 0.045 0.000 0.955 120 R CA 0.007 56.109 56.100 0.003 0.000 1.120 120 R CB 0.731 31.042 30.300 0.019 0.000 1.361 120 R HN 0.206 nan 8.270 nan 0.000 0.534 121 Q N -0.214 119.606 119.800 0.034 0.000 2.378 121 Q HA 0.102 4.442 4.340 0.000 0.000 0.205 121 Q C 0.985 176.958 176.000 -0.046 0.000 0.954 121 Q CA 0.900 56.730 55.803 0.046 0.000 0.901 121 Q CB 0.580 29.339 28.738 0.035 0.000 0.981 121 Q HN 0.127 nan 8.270 nan 0.000 0.483 122 A N -0.436 122.330 122.820 -0.089 0.000 2.610 122 A HA 0.101 4.421 4.320 0.000 0.000 0.286 122 A C -0.714 176.797 177.584 -0.121 0.000 1.306 122 A CA -0.578 51.337 52.037 -0.205 0.000 0.942 122 A CB -0.339 18.545 19.000 -0.193 0.000 1.112 122 A HN 0.462 nan 8.150 nan 0.000 0.527 123 W N 0.121 121.318 121.300 -0.172 0.000 5.692 123 W HA -0.209 4.451 4.660 -0.000 0.000 0.371 123 W C -0.216 176.175 176.519 -0.213 0.000 1.354 123 W CA 0.658 57.883 57.345 -0.199 0.000 0.955 123 W CB -2.603 26.782 29.460 -0.124 0.000 2.465 123 W HN 0.594 nan 8.180 nan 0.000 1.554 124 E N -0.127 120.012 120.200 -0.101 0.000 2.529 124 E HA 0.275 4.625 4.350 0.000 0.000 0.259 124 E C 0.770 177.376 176.600 0.010 0.000 0.966 124 E CA 0.990 57.179 56.400 -0.352 0.000 0.937 124 E CB 0.306 29.609 29.700 -0.662 0.000 0.923 124 E HN -0.016 nan 8.360 nan 0.000 0.468 125 T N 3.317 117.880 114.554 0.016 0.000 2.952 125 T HA 0.471 4.821 4.350 0.000 0.000 0.305 125 T C -0.568 174.350 174.700 0.364 0.000 1.064 125 T CA -0.758 61.501 62.100 0.264 0.000 1.008 125 T CB 0.847 69.884 68.868 0.282 0.000 1.078 125 T HN 0.191 nan 8.240 nan 0.000 0.459 126 I N 1.703 122.452 120.570 0.299 0.000 2.493 126 I HA 0.486 4.656 4.170 0.000 0.000 0.298 126 I C -0.157 176.091 176.117 0.218 0.000 0.998 126 I CA -0.699 60.756 61.300 0.259 0.000 1.137 126 I CB 1.546 39.605 38.000 0.097 0.000 1.310 126 I HN 0.693 nan 8.210 nan 0.000 0.445 127 C N 5.430 124.858 119.300 0.214 0.000 2.417 127 C HA 0.551 5.011 4.460 0.000 0.000 0.324 127 C C 0.200 175.237 174.990 0.078 0.000 1.240 127 C CA -0.853 58.243 59.018 0.130 0.000 1.632 127 C CB 1.352 29.147 27.740 0.091 0.000 2.241 127 C HN 0.662 nan 8.230 nan 0.000 0.499 128 K N 3.365 123.806 120.400 0.070 0.000 2.378 128 K HA 0.509 4.829 4.320 0.000 0.000 0.252 128 K C -2.743 173.893 176.600 0.060 0.000 0.931 128 K CA -1.323 54.996 56.287 0.053 0.000 0.794 128 K CB 2.278 34.806 32.500 0.046 0.000 1.181 128 K HN 0.385 nan 8.250 nan 0.000 0.425 129 P HA 0.164 nan 4.420 nan 0.000 0.272 129 P C -0.551 176.794 177.300 0.074 0.000 1.230 129 P CA 0.001 63.135 63.100 0.057 0.000 0.788 129 P CB 0.762 32.485 31.700 0.037 0.000 0.949 130 I N 1.125 121.755 120.570 0.101 0.000 2.433 130 I HA 0.297 4.467 4.170 0.000 0.000 0.292 130 I C -0.322 175.865 176.117 0.116 0.000 1.001 130 I CA -1.075 60.301 61.300 0.127 0.000 1.119 130 I CB 2.155 40.289 38.000 0.223 0.000 1.289 130 I HN -0.034 nan 8.210 nan 0.000 0.438 131 V N 7.348 127.319 119.914 0.096 0.000 2.448 131 V HA 0.473 4.593 4.120 0.000 0.000 0.295 131 V C -0.130 176.023 176.094 0.099 0.000 1.025 131 V CA -0.469 61.880 62.300 0.082 0.000 0.859 131 V CB 1.983 33.837 31.823 0.052 0.000 0.988 131 V HN 0.467 nan 8.190 nan 0.000 0.431 132 I N 4.170 124.806 120.570 0.110 0.000 2.382 132 I HA 0.401 4.571 4.170 0.000 0.000 0.285 132 I C 0.513 176.681 176.117 0.085 0.000 1.007 132 I CA -0.372 60.997 61.300 0.116 0.000 1.142 132 I CB 1.466 39.569 38.000 0.171 0.000 1.289 132 I HN 0.642 nan 8.210 nan 0.000 0.453 133 E N 4.386 124.631 120.200 0.075 0.000 2.397 133 E HA 0.106 4.456 4.350 0.000 0.000 0.254 133 E C -0.624 176.024 176.600 0.080 0.000 1.231 133 E CA -0.680 55.759 56.400 0.065 0.000 0.954 133 E CB 0.704 30.436 29.700 0.053 0.000 1.024 133 E HN 0.425 nan 8.360 nan 0.000 0.481 134 D N 1.495 121.941 120.400 0.078 0.000 2.423 134 D HA -0.054 4.586 4.640 0.000 0.000 0.238 134 D C -0.043 176.325 176.300 0.114 0.000 1.142 134 D CA 0.652 54.714 54.000 0.103 0.000 0.884 134 D CB 0.332 41.195 40.800 0.105 0.000 1.199 134 D HN 0.409 nan 8.370 nan 0.000 0.438 135 D N -0.647 119.844 120.400 0.152 0.000 2.945 135 D HA -0.160 4.480 4.640 0.000 0.000 0.225 135 D C -0.407 175.976 176.300 0.139 0.000 1.158 135 D CA 0.392 54.472 54.000 0.135 0.000 0.805 135 D CB -1.016 39.825 40.800 0.069 0.000 1.098 135 D HN 0.081 nan 8.370 nan 0.000 0.426 136 V N 0.510 120.519 119.914 0.157 0.000 2.607 136 V HA 0.313 4.433 4.120 0.000 0.000 0.289 136 V C 0.192 176.452 176.094 0.276 0.000 1.053 136 V CA -0.431 61.978 62.300 0.181 0.000 0.996 136 V CB 1.638 33.549 31.823 0.148 0.000 0.995 136 V HN 0.219 nan 8.190 nan 0.000 0.476 137 W N 7.078 128.416 121.300 0.063 0.000 2.361 137 W HA 0.646 5.306 4.660 0.000 0.000 0.314 137 W C -0.961 175.594 176.519 0.059 0.000 1.041 137 W CA -1.758 55.628 57.345 0.068 0.000 1.241 137 W CB 0.823 30.314 29.460 0.052 0.000 1.279 137 W HN 0.349 nan 8.180 nan 0.000 0.436 138 I N 6.833 127.606 120.570 0.338 0.000 2.362 138 I HA 0.404 4.574 4.170 0.000 0.000 0.289 138 I C 1.172 177.316 176.117 0.045 0.000 0.994 138 I CA -0.742 60.596 61.300 0.065 0.000 1.158 138 I CB 1.132 39.206 38.000 0.123 0.000 1.315 138 I HN 0.554 nan 8.210 nan 0.000 0.451 139 G N 3.933 112.609 108.800 -0.205 0.000 2.570 139 G HA2 0.449 4.409 3.960 0.000 0.000 0.276 139 G HA3 0.449 4.409 3.960 0.000 0.000 0.276 139 G C 0.190 175.111 174.900 0.034 0.000 1.346 139 G CA -0.354 44.677 45.100 -0.115 0.000 1.034 139 G HN 0.709 nan 8.290 nan 0.000 0.512 140 G N -1.868 106.969 108.800 0.062 0.000 2.476 140 G HA2 0.351 4.311 3.960 0.000 0.000 0.286 140 G HA3 0.351 4.311 3.960 0.000 0.000 0.286 140 G C 0.425 175.336 174.900 0.019 0.000 1.177 140 G CA 0.235 45.378 45.100 0.072 0.000 0.870 140 G HN 1.073 nan 8.290 nan 0.000 0.528 141 N N -1.223 117.491 118.700 0.023 0.000 2.721 141 N HA -0.203 4.537 4.740 0.000 0.000 0.249 141 N C -0.197 175.286 175.510 -0.044 0.000 1.072 141 N CA 0.746 53.794 53.050 -0.003 0.000 0.710 141 N CB -0.900 37.589 38.487 0.004 0.000 0.993 141 N HN 0.357 nan 8.380 nan 0.000 0.547 142 V N 0.323 120.194 119.914 -0.072 0.000 2.617 142 V HA 0.462 4.582 4.120 0.000 0.000 0.298 142 V C 0.541 176.510 176.094 -0.209 0.000 1.048 142 V CA -0.718 61.503 62.300 -0.132 0.000 0.964 142 V CB 1.900 33.635 31.823 -0.147 0.000 1.004 142 V HN 0.037 nan 8.190 nan 0.000 0.466 143 V N 6.019 125.793 119.914 -0.234 0.000 2.394 143 V HA 0.458 4.578 4.120 0.000 0.000 0.282 143 V C -0.104 175.758 176.094 -0.386 0.000 1.031 143 V CA -0.353 61.736 62.300 -0.352 0.000 0.881 143 V CB 1.455 33.129 31.823 -0.249 0.000 0.982 143 V HN 0.603 nan 8.190 nan 0.000 0.451 144 I N 4.755 124.985 120.570 -0.566 0.000 2.330 144 I HA 0.384 4.554 4.170 0.000 0.000 0.289 144 I C 0.090 176.023 176.117 -0.308 0.000 1.001 144 I CA -0.376 60.633 61.300 -0.485 0.000 1.193 144 I CB 1.310 38.856 38.000 -0.757 0.000 1.345 144 I HN 0.536 nan 8.210 nan 0.000 0.461 145 N N 4.486 123.099 118.700 -0.144 0.000 2.434 145 N HA 0.184 4.924 4.740 0.000 0.000 0.266 145 N C -0.459 175.063 175.510 0.020 0.000 1.223 145 N CA -0.489 52.555 53.050 -0.009 0.000 0.972 145 N CB 0.679 39.176 38.487 0.017 0.000 1.207 145 N HN 0.528 nan 8.380 nan 0.000 0.525 146 Q N -0.725 119.114 119.800 0.066 0.000 2.432 146 Q HA 0.304 4.644 4.340 0.000 0.000 0.264 146 Q C 0.753 176.782 176.000 0.048 0.000 1.035 146 Q CA 0.121 55.968 55.803 0.072 0.000 0.908 146 Q CB 0.058 28.841 28.738 0.074 0.000 1.280 146 Q HN 0.738 nan 8.270 nan 0.000 0.455 147 G N 0.696 109.529 108.800 0.054 0.000 2.180 147 G HA2 -0.277 3.683 3.960 0.000 0.000 0.263 147 G HA3 -0.277 3.683 3.960 0.000 0.000 0.263 147 G C 0.043 174.961 174.900 0.030 0.000 0.989 147 G CA 0.201 45.325 45.100 0.040 0.000 0.692 147 G HN 0.547 nan 8.290 nan 0.000 0.526 148 V N 0.836 120.767 119.914 0.027 0.000 2.583 148 V HA 0.540 4.660 4.120 0.000 0.000 0.287 148 V C 0.792 176.901 176.094 0.025 0.000 1.051 148 V CA 0.369 62.676 62.300 0.012 0.000 1.010 148 V CB 1.669 33.483 31.823 -0.015 0.000 0.988 148 V HN 0.268 nan 8.190 nan 0.000 0.478 149 T N 6.294 120.859 114.554 0.020 0.000 2.770 149 T HA 0.549 4.899 4.350 0.000 0.000 0.283 149 T C -0.167 174.545 174.700 0.020 0.000 0.988 149 T CA -0.128 61.989 62.100 0.028 0.000 0.957 149 T CB 0.664 69.547 68.868 0.025 0.000 0.930 149 T HN 0.370 nan 8.240 nan 0.000 0.443 150 I N 3.204 123.793 120.570 0.031 0.000 2.304 150 I HA 0.327 4.497 4.170 0.000 0.000 0.291 150 I C 1.337 177.476 176.117 0.037 0.000 1.018 150 I CA -0.559 60.757 61.300 0.026 0.000 1.260 150 I CB 0.859 38.877 38.000 0.029 0.000 1.390 150 I HN 0.669 nan 8.210 nan 0.000 0.475 151 G N 4.865 113.681 108.800 0.027 0.000 2.484 151 G HA2 0.319 4.279 3.960 0.000 0.000 0.235 151 G HA3 0.319 4.279 3.960 0.000 0.000 0.235 151 G C 0.360 175.285 174.900 0.041 0.000 1.282 151 G CA -0.443 44.675 45.100 0.030 0.000 0.857 151 G HN 0.834 nan 8.290 nan 0.000 0.571 152 A N 1.917 124.762 122.820 0.041 0.000 2.567 152 A HA 0.350 4.670 4.320 0.000 0.000 0.240 152 A C 1.370 178.983 177.584 0.049 0.000 1.053 152 A CA 0.707 52.773 52.037 0.049 0.000 0.755 152 A CB -0.238 18.786 19.000 0.041 0.000 0.978 152 A HN 1.200 nan 8.150 nan 0.000 0.507 153 R N 0.458 120.997 120.500 0.064 0.000 3.878 153 R HA -0.131 4.209 4.340 0.000 0.000 0.330 153 R C 0.128 176.470 176.300 0.071 0.000 1.186 153 R CA 0.859 56.998 56.100 0.066 0.000 0.885 153 R CB -2.524 27.801 30.300 0.042 0.000 1.377 153 R HN 0.622 nan 8.270 nan 0.000 0.523 154 S N -0.476 115.267 115.700 0.071 0.000 2.713 154 S HA 0.713 5.183 4.470 0.000 0.000 0.283 154 S C 0.067 174.713 174.600 0.076 0.000 1.161 154 S CA -0.649 57.585 58.200 0.057 0.000 0.999 154 S CB 2.392 65.609 63.200 0.029 0.000 1.039 154 S HN 0.084 nan 8.310 nan 0.000 0.548 155 V N 1.721 121.650 119.914 0.026 0.000 2.638 155 V HA 0.478 4.598 4.120 0.000 0.000 0.306 155 V C -0.959 175.053 176.094 -0.138 0.000 1.052 155 V CA -0.647 61.634 62.300 -0.033 0.000 0.885 155 V CB 1.954 33.759 31.823 -0.029 0.000 0.999 155 V HN 0.623 nan 8.190 nan 0.000 0.424 156 V N 3.822 123.604 119.914 -0.221 0.000 2.378 156 V HA 0.688 4.808 4.120 0.000 0.000 0.288 156 V C 0.647 176.557 176.094 -0.306 0.000 1.016 156 V CA -0.622 61.552 62.300 -0.210 0.000 0.840 156 V CB 1.592 33.321 31.823 -0.156 0.000 0.994 156 V HN 1.046 nan 8.190 nan 0.000 0.431 157 A N 4.239 126.908 122.820 -0.251 0.000 2.507 157 A HA 0.622 4.942 4.320 0.000 0.000 0.235 157 A C 0.985 178.447 177.584 -0.202 0.000 1.070 157 A CA 0.429 52.315 52.037 -0.251 0.000 0.768 157 A CB 0.154 19.054 19.000 -0.167 0.000 1.011 157 A HN 1.567 nan 8.150 nan 0.000 0.502 158 A N 1.486 124.197 122.820 -0.182 0.000 2.587 158 A HA 0.284 4.604 4.320 0.000 0.000 0.233 158 A C 1.091 178.624 177.584 -0.084 0.000 1.049 158 A CA 0.993 52.964 52.037 -0.110 0.000 0.754 158 A CB -0.633 18.327 19.000 -0.067 0.000 0.977 158 A HN 2.123 nan 8.150 nan 0.000 0.509 159 N N -0.889 117.770 118.700 -0.068 0.000 2.708 159 N HA -0.198 4.542 4.740 0.000 0.000 0.251 159 N C 0.206 175.677 175.510 -0.066 0.000 1.123 159 N CA 1.385 54.402 53.050 -0.056 0.000 0.739 159 N CB -1.661 36.804 38.487 -0.037 0.000 1.113 159 N HN 1.374 nan 8.380 nan 0.000 0.561 160 S N -1.708 113.940 115.700 -0.087 0.000 2.632 160 S HA 0.662 5.132 4.470 0.000 0.000 0.267 160 S C 0.193 174.735 174.600 -0.096 0.000 1.276 160 S CA -0.350 57.798 58.200 -0.087 0.000 0.998 160 S CB 2.152 65.293 63.200 -0.099 0.000 0.953 160 S HN 0.187 nan 8.310 nan 0.000 0.547 161 V N 1.798 121.663 119.914 -0.082 0.000 2.540 161 V HA 0.498 4.618 4.120 0.000 0.000 0.302 161 V C -0.672 175.371 176.094 -0.084 0.000 1.035 161 V CA -0.772 61.476 62.300 -0.088 0.000 0.873 161 V CB 1.630 33.421 31.823 -0.053 0.000 0.992 161 V HN 0.823 nan 8.190 nan 0.000 0.428 162 V N 4.693 124.543 119.914 -0.107 0.000 2.334 162 V HA 0.411 4.531 4.120 0.000 0.000 0.281 162 V C 0.423 176.475 176.094 -0.070 0.000 1.016 162 V CA -0.444 61.802 62.300 -0.091 0.000 0.832 162 V CB 1.362 33.115 31.823 -0.117 0.000 0.999 162 V HN 0.874 nan 8.190 nan 0.000 0.439 163 N N 2.432 121.106 118.700 -0.042 0.000 2.322 163 N HA 0.054 4.794 4.740 0.000 0.000 0.181 163 N C 0.597 176.097 175.510 -0.017 0.000 1.088 163 N CA 0.205 53.241 53.050 -0.022 0.000 0.885 163 N CB 0.540 39.020 38.487 -0.011 0.000 1.013 163 N HN 0.805 nan 8.380 nan 0.000 0.472 164 Q N 0.693 120.480 119.800 -0.022 0.000 2.433 164 Q HA 0.292 4.632 4.340 0.000 0.000 0.279 164 Q C -1.376 174.615 176.000 -0.016 0.000 1.105 164 Q CA -0.491 55.304 55.803 -0.014 0.000 0.815 164 Q CB 1.247 29.978 28.738 -0.012 0.000 1.403 164 Q HN -0.184 nan 8.270 nan 0.000 0.435 165 D N 0.612 121.008 120.400 -0.008 0.000 2.506 165 D HA 0.157 4.797 4.640 0.000 0.000 0.234 165 D C -0.598 175.697 176.300 -0.008 0.000 1.143 165 D CA 0.321 54.319 54.000 -0.005 0.000 0.871 165 D CB 0.701 41.502 40.800 0.002 0.000 1.190 165 D HN 0.282 nan 8.370 nan 0.000 0.459 166 V N 4.946 124.856 119.914 -0.008 0.000 2.357 166 V HA 0.276 4.396 4.120 0.000 0.000 0.284 166 V C -2.006 174.088 176.094 -0.000 0.000 1.018 166 V CA -1.664 60.631 62.300 -0.009 0.000 0.841 166 V CB 1.750 33.563 31.823 -0.017 0.000 0.991 166 V HN 0.459 nan 8.190 nan 0.000 0.437 167 P HA 0.222 nan 4.420 nan 0.000 0.271 167 P C -2.707 174.599 177.300 0.009 0.000 1.233 167 P CA -1.194 61.909 63.100 0.005 0.000 0.789 167 P CB -0.147 31.554 31.700 0.002 0.000 0.951 168 P HA 0.061 nan 4.420 nan 0.000 0.274 168 P C -0.385 176.926 177.300 0.017 0.000 1.231 168 P CA 0.455 63.566 63.100 0.019 0.000 0.790 168 P CB 0.149 31.860 31.700 0.018 0.000 0.951 169 D N -1.138 119.276 120.400 0.024 0.000 2.835 169 D HA -0.102 4.538 4.640 0.000 0.000 0.230 169 D C -0.710 175.601 176.300 0.018 0.000 1.130 169 D CA 1.233 55.247 54.000 0.023 0.000 0.738 169 D CB -1.500 39.310 40.800 0.017 0.000 1.090 169 D HN 0.339 nan 8.370 nan 0.000 0.433 170 T N 0.544 115.108 114.554 0.016 0.000 2.912 170 T HA 0.532 4.882 4.350 0.000 0.000 0.299 170 T C -0.475 174.224 174.700 -0.002 0.000 1.052 170 T CA -0.662 61.441 62.100 0.005 0.000 0.996 170 T CB 2.456 71.324 68.868 -0.001 0.000 1.070 170 T HN 0.115 nan 8.240 nan 0.000 0.465 171 L N 5.108 126.324 121.223 -0.012 0.000 2.282 171 L HA 0.833 5.173 4.340 0.000 0.000 0.288 171 L C -0.503 176.339 176.870 -0.046 0.000 1.033 171 L CA -0.442 54.377 54.840 -0.034 0.000 0.807 171 L CB 0.791 42.831 42.059 -0.033 0.000 1.209 171 L HN 0.552 nan 8.230 nan 0.000 0.423 172 V N 1.950 121.824 119.914 -0.067 0.000 3.074 172 V HA 1.124 5.244 4.120 0.000 0.000 0.314 172 V C -0.199 175.843 176.094 -0.088 0.000 1.117 172 V CA 0.065 62.325 62.300 -0.065 0.000 1.014 172 V CB 1.355 33.145 31.823 -0.055 0.000 1.057 172 V HN 1.067 nan 8.190 nan 0.000 0.438 173 G N -0.951 107.804 108.800 -0.075 0.000 2.601 173 G HA2 0.871 4.831 3.960 0.000 0.000 0.291 173 G HA3 0.871 4.831 3.960 0.000 0.000 0.291 173 G C -0.240 174.623 174.900 -0.063 0.000 1.456 173 G CA 0.156 45.207 45.100 -0.082 0.000 0.804 173 G HN 2.491 nan 8.290 nan 0.000 0.499 174 G N -1.384 107.379 108.800 -0.062 0.000 2.603 174 G HA2 0.421 4.381 3.960 0.000 0.000 0.686 174 G HA3 0.421 4.381 3.960 0.000 0.000 0.686 174 G C -0.549 174.324 174.900 -0.046 0.000 1.286 174 G CA 0.022 45.093 45.100 -0.048 0.000 0.871 174 G HN 1.446 nan 8.290 nan 0.000 0.568 175 T N 2.989 117.523 114.554 -0.034 0.000 2.963 175 T HA 0.618 4.968 4.350 0.000 0.000 0.328 175 T C -1.982 172.705 174.700 -0.020 0.000 1.048 175 T CA -0.407 61.675 62.100 -0.029 0.000 1.033 175 T CB 1.460 70.314 68.868 -0.024 0.000 1.010 175 T HN 0.683 nan 8.240 nan 0.000 0.469 176 P HA 0.634 nan 4.420 nan 0.000 0.276 176 P C -0.533 176.747 177.300 -0.033 0.000 1.252 176 P CA -0.778 62.307 63.100 -0.026 0.000 0.802 176 P CB 0.461 32.149 31.700 -0.019 0.000 1.035 177 A N 1.709 124.504 122.820 -0.043 0.000 2.462 177 A HA 0.425 4.745 4.320 0.000 0.000 0.243 177 A C 0.504 178.065 177.584 -0.037 0.000 1.076 177 A CA -0.175 51.833 52.037 -0.048 0.000 0.773 177 A CB -0.153 18.810 19.000 -0.061 0.000 1.010 177 A HN 0.680 nan 8.150 nan 0.000 0.493 178 R N 2.076 122.554 120.500 -0.036 0.000 2.854 178 R HA 0.678 5.018 4.340 0.000 0.000 0.271 178 R C -1.101 175.181 176.300 -0.031 0.000 0.994 178 R CA -0.912 55.171 56.100 -0.029 0.000 0.945 178 R CB 0.971 31.257 30.300 -0.024 0.000 1.194 178 R HN 0.507 nan 8.270 nan 0.000 0.476 179 I N 3.468 124.024 120.570 -0.024 0.000 2.668 179 I HA -0.099 4.071 4.170 0.000 0.000 0.285 179 I C 1.233 177.336 176.117 -0.023 0.000 1.168 179 I CA 0.102 61.388 61.300 -0.023 0.000 1.424 179 I CB 0.562 38.553 38.000 -0.016 0.000 1.377 179 I HN 0.600 nan 8.210 nan 0.000 0.560 180 L N 6.426 127.633 121.223 -0.028 0.000 2.185 180 L HA 0.164 4.504 4.340 0.000 0.000 0.198 180 L C 0.942 177.801 176.870 -0.018 0.000 1.079 180 L CA 0.690 55.514 54.840 -0.025 0.000 0.780 180 L CB -0.186 41.852 42.059 -0.034 0.000 0.955 180 L HN 0.688 nan 8.230 nan 0.000 0.462 181 R N -1.065 119.425 120.500 -0.016 0.000 2.728 181 R HA 0.354 4.694 4.340 0.000 0.000 0.274 181 R C -1.017 175.280 176.300 -0.004 0.000 1.030 181 R CA -0.620 55.475 56.100 -0.008 0.000 0.876 181 R CB 1.507 31.804 30.300 -0.005 0.000 1.259 181 R HN -0.129 nan 8.270 nan 0.000 0.468 182 S N 0.431 116.131 115.700 -0.000 0.000 2.565 182 S HA 0.312 4.782 4.470 0.000 0.000 0.274 182 S C 0.481 175.086 174.600 0.008 0.000 1.309 182 S CA -0.790 57.412 58.200 0.004 0.000 1.043 182 S CB 0.440 63.642 63.200 0.003 0.000 0.939 182 S HN 0.537 nan 8.310 nan 0.000 0.504 183 L N 3.300 124.531 121.223 0.013 0.000 2.769 183 L HA 0.365 4.705 4.340 0.000 0.000 0.240 183 L C 1.075 177.954 176.870 0.015 0.000 1.163 183 L CA -0.189 54.662 54.840 0.019 0.000 0.962 183 L CB -0.169 41.907 42.059 0.030 0.000 1.258 183 L HN 0.549 nan 8.230 nan 0.000 0.513 184 K N 0.021 120.427 120.400 0.011 0.000 2.488 184 K HA 0.280 4.600 4.320 0.000 0.000 0.255 184 K C -0.590 176.014 176.600 0.006 0.000 1.036 184 K CA -0.583 55.708 56.287 0.008 0.000 0.990 184 K CB 0.644 33.148 32.500 0.007 0.000 1.304 184 K HN -0.136 nan 8.250 nan 0.000 0.505 185 D N 0.000 120.403 120.400 0.005 0.000 6.856 185 D HA 0.000 4.640 4.640 0.000 0.000 0.175 185 D CA 0.000 54.002 54.000 0.003 0.000 0.868 185 D CB 0.000 40.801 40.800 0.002 0.000 0.688 185 D HN 0.000 nan 8.370 nan 0.000 0.683