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 2z3r_1_M DATA FIRST_RESID -4 DATA SEQUENCE AMAISNWVNV ISDLKKIEDL IQSMHIDATL YTESDVHPSc KVTAMKcFLL DATA SEQUENCE ELQVISLESG DASIHDTVEN LIILANNSLS SXXXVTESGc KEcEELEEKN DATA SEQUENCE IKEFLQSFVH IVQMFINTS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -4 A C 0.000 177.596 177.584 0.020 0.000 1.274 -4 A CA 0.000 52.053 52.037 0.027 0.000 0.836 -4 A CB 0.000 19.024 19.000 0.041 0.000 0.831 -3 M N 1.163 120.765 119.600 0.003 0.000 2.099 -3 M HA 0.052 4.532 4.480 0.000 0.000 0.262 -3 M C 1.982 178.252 176.300 -0.051 0.000 1.067 -3 M CA 3.237 58.523 55.300 -0.025 0.000 1.124 -3 M CB -1.000 31.580 32.600 -0.034 0.000 1.353 -3 M HN 1.387 nan 8.290 nan 0.000 0.410 -2 A N 0.176 122.977 122.820 -0.032 0.000 1.940 -2 A HA -0.147 4.173 4.320 0.000 0.000 0.219 -2 A C 2.247 179.845 177.584 0.024 0.000 1.176 -2 A CA 2.058 54.059 52.037 -0.060 0.000 0.631 -2 A CB -1.142 17.896 19.000 0.062 0.000 0.814 -2 A HN 0.625 nan 8.150 nan 0.000 0.446 -1 I N -0.339 120.304 120.570 0.122 0.000 2.286 -1 I HA -0.184 3.987 4.170 0.000 0.000 0.245 -1 I C 2.582 178.765 176.117 0.110 0.000 1.104 -1 I CA 1.321 62.733 61.300 0.187 0.000 1.397 -1 I CB -0.361 37.725 38.000 0.144 0.000 1.072 -1 I HN 0.246 nan 8.210 nan 0.000 0.417 0 S N 1.200 116.921 115.700 0.036 0.000 2.383 0 S HA -0.176 4.294 4.470 0.000 0.000 0.229 0 S C 1.716 176.302 174.600 -0.023 0.000 1.030 0 S CA 1.422 59.627 58.200 0.008 0.000 1.002 0 S CB -0.440 62.752 63.200 -0.014 0.000 0.829 0 S HN 0.448 nan 8.310 nan 0.000 0.467 1 N N 0.565 119.203 118.700 -0.105 0.000 2.084 1 N HA -0.061 4.679 4.740 0.000 0.000 0.190 1 N C 1.356 176.774 175.510 -0.153 0.000 1.030 1 N CA 1.116 54.036 53.050 -0.217 0.000 0.849 1 N CB -0.457 37.765 38.487 -0.443 0.000 1.012 1 N HN 0.597 nan 8.380 nan 0.000 0.423 2 W N 0.826 122.112 121.300 -0.024 0.000 2.388 2 W HA -0.046 4.614 4.660 0.000 0.000 0.294 2 W C 2.114 178.612 176.519 -0.035 0.000 1.212 2 W CA 0.088 57.415 57.345 -0.030 0.000 1.271 2 W CB -0.314 29.152 29.460 0.009 0.000 1.126 2 W HN -0.164 nan 8.180 nan 0.000 0.535 3 V N 1.030 121.059 119.914 0.191 0.000 2.343 3 V HA -0.344 3.776 4.120 0.000 0.000 0.247 3 V C 2.001 178.120 176.094 0.042 0.000 1.051 3 V CA 1.935 64.292 62.300 0.094 0.000 1.036 3 V CB -0.892 30.970 31.823 0.065 0.000 0.654 3 V HN 0.241 nan 8.190 nan 0.000 0.451 4 N N 0.166 118.874 118.700 0.013 0.000 2.188 4 N HA -0.112 4.628 4.740 0.000 0.000 0.184 4 N C 1.865 177.356 175.510 -0.030 0.000 1.018 4 N CA 1.271 54.309 53.050 -0.021 0.000 0.858 4 N CB -0.420 38.039 38.487 -0.045 0.000 0.989 4 N HN 0.354 nan 8.380 nan 0.000 0.426 5 V N 2.293 122.202 119.914 -0.009 0.000 2.282 5 V HA -0.232 3.888 4.120 0.000 0.000 0.249 5 V C 2.354 178.404 176.094 -0.074 0.000 1.057 5 V CA 1.364 63.653 62.300 -0.018 0.000 1.032 5 V CB -0.431 31.470 31.823 0.130 0.000 0.645 5 V HN 0.237 nan 8.190 nan 0.000 0.447 6 I N -0.020 120.533 120.570 -0.028 0.000 2.163 6 I HA -0.287 3.884 4.170 0.000 0.000 0.243 6 I C 2.719 178.787 176.117 -0.083 0.000 1.085 6 I CA 2.007 63.262 61.300 -0.075 0.000 1.347 6 I CB -0.469 37.514 38.000 -0.029 0.000 1.044 6 I HN 0.402 nan 8.210 nan 0.000 0.408 7 S N 0.438 116.106 115.700 -0.053 0.000 2.382 7 S HA -0.227 4.243 4.470 0.000 0.000 0.228 7 S C 1.701 176.263 174.600 -0.064 0.000 1.027 7 S CA 1.815 59.986 58.200 -0.048 0.000 0.991 7 S CB -0.283 62.898 63.200 -0.032 0.000 0.823 7 S HN 0.369 nan 8.310 nan 0.000 0.469 8 D N 1.154 121.506 120.400 -0.081 0.000 2.144 8 D HA 0.016 4.656 4.640 0.000 0.000 0.200 8 D C 1.974 178.202 176.300 -0.119 0.000 0.978 8 D CA 0.759 54.704 54.000 -0.091 0.000 0.833 8 D CB -0.392 40.348 40.800 -0.100 0.000 0.961 8 D HN 0.392 nan 8.370 nan 0.000 0.470 9 L N 0.612 121.729 121.223 -0.176 0.000 2.042 9 L HA -0.175 4.165 4.340 0.000 0.000 0.210 9 L C 2.496 179.294 176.870 -0.119 0.000 1.076 9 L CA 1.154 55.867 54.840 -0.212 0.000 0.749 9 L CB -0.260 41.605 42.059 -0.324 0.000 0.893 9 L HN -0.020 nan 8.230 nan 0.000 0.432 10 K N 0.119 120.463 120.400 -0.093 0.000 2.097 10 K HA -0.221 4.099 4.320 0.000 0.000 0.206 10 K C 2.218 178.791 176.600 -0.044 0.000 1.049 10 K CA 1.261 57.512 56.287 -0.060 0.000 0.933 10 K CB 0.035 32.505 32.500 -0.050 0.000 0.717 10 K HN 0.171 nan 8.250 nan 0.000 0.442 11 K N 0.898 121.271 120.400 -0.046 0.000 2.002 11 K HA -0.131 4.189 4.320 0.000 0.000 0.209 11 K C 2.120 178.705 176.600 -0.026 0.000 1.048 11 K CA 1.365 57.632 56.287 -0.033 0.000 0.930 11 K CB -0.140 32.339 32.500 -0.035 0.000 0.714 11 K HN 0.065 nan 8.250 nan 0.000 0.438 12 I N 1.198 121.749 120.570 -0.031 0.000 2.151 12 I HA -0.310 3.861 4.170 0.000 0.000 0.243 12 I C 2.632 178.748 176.117 -0.002 0.000 1.080 12 I CA 1.491 62.783 61.300 -0.012 0.000 1.339 12 I CB -0.344 37.650 38.000 -0.009 0.000 1.039 12 I HN 0.386 nan 8.210 nan 0.000 0.409 13 E N 0.907 121.102 120.200 -0.009 0.000 2.058 13 E HA -0.319 4.031 4.350 0.000 0.000 0.194 13 E C 1.735 178.332 176.600 -0.005 0.000 0.997 13 E CA 2.083 58.483 56.400 0.000 0.000 0.801 13 E CB -0.054 29.640 29.700 -0.010 0.000 0.746 13 E HN 0.473 nan 8.360 nan 0.000 0.450 14 D N -0.086 120.307 120.400 -0.012 0.000 2.084 14 D HA -0.149 4.492 4.640 0.000 0.000 0.194 14 D C 2.224 178.516 176.300 -0.014 0.000 0.990 14 D CA 1.252 55.245 54.000 -0.013 0.000 0.826 14 D CB -0.113 40.678 40.800 -0.015 0.000 0.971 14 D HN 0.182 nan 8.370 nan 0.000 0.453 15 L N 0.564 121.780 121.223 -0.012 0.000 2.083 15 L HA -0.100 4.240 4.340 0.000 0.000 0.209 15 L C 2.443 179.301 176.870 -0.019 0.000 1.083 15 L CA 0.950 55.782 54.840 -0.013 0.000 0.752 15 L CB -0.663 41.392 42.059 -0.007 0.000 0.899 15 L HN 0.321 nan 8.230 nan 0.000 0.433 16 I N -3.615 116.947 120.570 -0.013 0.000 3.444 16 I HA -0.105 4.065 4.170 0.000 0.000 0.287 16 I C 2.245 178.339 176.117 -0.038 0.000 1.302 16 I CA 0.312 61.599 61.300 -0.022 0.000 1.368 16 I CB -0.214 37.785 38.000 -0.001 0.000 1.048 16 I HN 0.173 nan 8.210 nan 0.000 0.487 17 Q N 2.686 122.467 119.800 -0.032 0.000 1.914 17 Q HA -0.306 4.034 4.340 0.000 0.000 0.222 17 Q C 2.504 178.462 176.000 -0.071 0.000 1.031 17 Q CA 3.664 59.445 55.803 -0.036 0.000 0.886 17 Q CB -0.708 28.013 28.738 -0.028 0.000 0.982 17 Q HN 0.785 nan 8.270 nan 0.000 0.417 18 S N -0.929 114.718 115.700 -0.087 0.000 2.442 18 S HA -0.086 4.384 4.470 0.000 0.000 0.236 18 S C 1.003 175.421 174.600 -0.302 0.000 1.007 18 S CA 0.638 58.757 58.200 -0.136 0.000 0.965 18 S CB -0.376 62.767 63.200 -0.095 0.000 0.773 18 S HN 0.282 nan 8.310 nan 0.000 0.504 19 M N 1.554 120.992 119.600 -0.270 0.000 2.159 19 M HA 0.238 4.719 4.480 0.000 0.000 0.293 19 M C 0.343 176.363 176.300 -0.467 0.000 1.186 19 M CA -0.155 54.921 55.300 -0.374 0.000 1.073 19 M CB 0.179 32.691 32.600 -0.147 0.000 1.419 19 M HN 0.207 nan 8.290 nan 0.000 0.490 20 H N 1.437 120.509 119.070 0.003 0.000 2.474 20 H HA 0.327 4.883 4.556 0.000 0.000 0.250 20 H C -0.732 174.595 175.328 -0.003 0.000 1.307 20 H CA -0.273 55.775 56.048 0.001 0.000 1.058 20 H CB -0.296 29.465 29.762 -0.001 0.000 1.693 20 H HN 0.333 nan 8.280 nan 0.000 0.552 21 I N 2.763 123.361 120.570 0.046 0.000 2.363 21 I HA -0.006 4.164 4.170 0.000 0.000 0.292 21 I C 0.872 177.003 176.117 0.023 0.000 1.075 21 I CA 0.002 61.318 61.300 0.027 0.000 1.333 21 I CB 0.646 38.649 38.000 0.005 0.000 1.415 21 I HN 0.329 nan 8.210 nan 0.000 0.502 22 D N 4.098 124.507 120.400 0.016 0.000 2.571 22 D HA 0.186 4.826 4.640 0.000 0.000 0.239 22 D C 0.415 176.701 176.300 -0.024 0.000 1.267 22 D CA -0.408 53.595 54.000 0.005 0.000 0.823 22 D CB 0.438 41.247 40.800 0.015 0.000 1.056 22 D HN 0.424 nan 8.370 nan 0.000 0.494 23 A N 0.921 123.714 122.820 -0.045 0.000 2.498 23 A HA 0.471 4.791 4.320 0.000 0.000 0.239 23 A C 0.774 178.292 177.584 -0.109 0.000 1.068 23 A CA 0.109 52.094 52.037 -0.086 0.000 0.766 23 A CB -0.011 18.923 19.000 -0.110 0.000 1.003 23 A HN 0.371 nan 8.150 nan 0.000 0.497 24 T N 0.850 115.321 114.554 -0.138 0.000 2.829 24 T HA 0.690 5.040 4.350 0.000 0.000 0.282 24 T C -0.383 174.146 174.700 -0.285 0.000 0.990 24 T CA -0.580 61.423 62.100 -0.162 0.000 1.028 24 T CB 0.576 69.370 68.868 -0.124 0.000 0.951 24 T HN 0.462 nan 8.240 nan 0.000 0.460 25 L N 1.855 122.896 121.223 -0.303 0.000 2.371 25 L HA 0.465 4.805 4.340 0.000 0.000 0.262 25 L C -0.864 175.832 176.870 -0.290 0.000 1.006 25 L CA -1.605 52.975 54.840 -0.433 0.000 0.818 25 L CB 1.746 43.404 42.059 -0.668 0.000 1.354 25 L HN 0.635 nan 8.230 nan 0.000 0.415 26 Y N 0.676 120.921 120.300 -0.091 0.000 2.677 26 Y HA 0.165 4.715 4.550 0.000 0.000 0.335 26 Y C 0.422 176.274 175.900 -0.080 0.000 1.162 26 Y CA 0.027 58.084 58.100 -0.072 0.000 1.483 26 Y CB -0.103 38.299 38.460 -0.098 0.000 1.209 26 Y HN 0.349 nan 8.280 nan 0.000 0.528 27 T N 3.493 118.094 114.554 0.077 0.000 2.840 27 T HA 0.229 4.579 4.350 0.000 0.000 0.287 27 T C -0.652 174.026 174.700 -0.036 0.000 0.991 27 T CA -0.911 61.174 62.100 -0.025 0.000 0.964 27 T CB 1.082 70.059 68.868 0.181 0.000 0.954 27 T HN 0.347 nan 8.240 nan 0.000 0.438 28 E N 1.741 121.854 120.200 -0.146 0.000 2.044 28 E HA 0.370 4.720 4.350 0.000 0.000 0.282 28 E C 0.440 177.174 176.600 0.224 0.000 1.031 28 E CA -0.230 56.208 56.400 0.062 0.000 0.824 28 E CB 0.391 30.132 29.700 0.068 0.000 1.076 28 E HN 0.446 nan 8.360 nan 0.000 0.395 29 S N 3.290 119.095 115.700 0.174 0.000 2.528 29 S HA 0.016 4.486 4.470 0.000 0.000 0.219 29 S C -0.104 174.578 174.600 0.136 0.000 0.985 29 S CA 0.123 58.433 58.200 0.184 0.000 0.914 29 S CB 0.145 63.433 63.200 0.147 0.000 0.776 29 S HN 0.537 nan 8.310 nan 0.000 0.526 30 D N 1.688 122.158 120.400 0.116 0.000 2.363 30 D HA 0.233 4.874 4.640 0.000 0.000 0.258 30 D C -0.739 175.619 176.300 0.098 0.000 1.259 30 D CA -0.366 53.667 54.000 0.054 0.000 0.921 30 D CB 0.720 41.520 40.800 0.001 0.000 1.201 30 D HN -0.127 nan 8.370 nan 0.000 0.524 31 V N 3.823 123.796 119.914 0.099 0.000 2.508 31 V HA 0.184 4.304 4.120 0.000 0.000 0.281 31 V C 0.812 176.959 176.094 0.088 0.000 1.041 31 V CA -0.299 62.086 62.300 0.143 0.000 1.016 31 V CB 0.542 32.434 31.823 0.114 0.000 0.984 31 V HN 0.437 nan 8.190 nan 0.000 0.478 32 H N 6.266 125.327 119.070 -0.016 0.000 2.668 32 H HA 0.149 4.706 4.556 0.000 0.000 0.303 32 H C -1.605 173.685 175.328 -0.063 0.000 1.074 32 H CA -1.828 54.198 56.048 -0.036 0.000 1.406 32 H CB 1.333 31.080 29.762 -0.025 0.000 1.442 32 H HN 0.453 nan 8.280 nan 0.000 0.482 33 P HA -0.253 nan 4.420 nan 0.000 0.218 33 P C 1.618 178.885 177.300 -0.055 0.000 1.150 33 P CA 1.729 64.776 63.100 -0.087 0.000 0.841 33 P CB 0.160 31.800 31.700 -0.100 0.000 0.784 34 S N -2.907 112.797 115.700 0.008 0.000 2.469 34 S HA -0.125 4.345 4.470 0.000 0.000 0.238 34 S C 1.479 176.077 174.600 -0.002 0.000 0.998 34 S CA 1.137 59.339 58.200 0.003 0.000 0.957 34 S CB -1.221 61.991 63.200 0.019 0.000 0.764 34 S HN 0.169 nan 8.310 nan 0.000 0.514 35 c N 1.938 120.544 118.600 0.010 0.000 3.098 35 c HA 0.409 4.980 4.570 0.000 0.000 0.265 35 c C 2.018 176.136 174.090 0.047 0.000 1.572 35 c CA -0.803 55.532 56.329 0.010 0.000 1.788 35 c CB -0.586 41.907 42.510 -0.029 0.000 2.982 35 c HN 0.793 nan 8.230 nan 0.000 0.532 36 K N 0.389 120.802 120.400 0.022 0.000 2.155 36 K HA -0.021 4.299 4.320 0.000 0.000 0.203 36 K C 1.393 178.162 176.600 0.281 0.000 1.052 36 K CA 1.471 57.786 56.287 0.048 0.000 0.948 36 K CB -0.216 32.107 32.500 -0.295 0.000 0.728 36 K HN 0.296 nan 8.250 nan 0.000 0.448 37 V N 1.982 122.049 119.914 0.255 0.000 2.488 37 V HA -0.167 3.953 4.120 0.000 0.000 0.246 37 V C 2.124 178.331 176.094 0.188 0.000 1.046 37 V CA 2.096 64.583 62.300 0.312 0.000 1.053 37 V CB -0.476 31.488 31.823 0.236 0.000 0.679 37 V HN 0.473 nan 8.190 nan 0.000 0.458 38 T N 0.822 115.450 114.554 0.122 0.000 2.708 38 T HA -0.167 4.183 4.350 0.000 0.000 0.266 38 T C 2.106 176.853 174.700 0.078 0.000 1.037 38 T CA 1.702 63.846 62.100 0.074 0.000 1.146 38 T CB -0.452 68.435 68.868 0.031 0.000 0.865 38 T HN 0.548 nan 8.240 nan 0.000 0.435 39 A N 1.408 124.293 122.820 0.109 0.000 1.902 39 A HA -0.072 4.248 4.320 0.000 0.000 0.217 39 A C 2.256 179.977 177.584 0.228 0.000 1.181 39 A CA 1.860 53.978 52.037 0.136 0.000 0.623 39 A CB -0.694 18.417 19.000 0.185 0.000 0.818 39 A HN 0.391 nan 8.150 nan 0.000 0.443 40 M N 0.271 120.018 119.600 0.245 0.000 2.108 40 M HA -0.129 4.351 4.480 0.000 0.000 0.261 40 M C 1.754 178.132 176.300 0.130 0.000 1.066 40 M CA 1.818 57.219 55.300 0.170 0.000 1.107 40 M CB -0.559 32.093 32.600 0.086 0.000 1.356 40 M HN 0.387 nan 8.290 nan 0.000 0.406 41 K N -1.133 119.338 120.400 0.118 0.000 2.147 41 K HA -0.138 4.182 4.320 0.000 0.000 0.205 41 K C 2.057 178.697 176.600 0.067 0.000 1.049 41 K CA 1.504 57.845 56.287 0.091 0.000 0.936 41 K CB -0.478 32.066 32.500 0.074 0.000 0.722 41 K HN 0.431 nan 8.250 nan 0.000 0.446 42 c N 0.157 118.773 118.600 0.026 0.000 2.446 42 c HA -0.044 4.526 4.570 0.000 0.000 0.277 42 c C 2.314 176.395 174.090 -0.015 0.000 1.275 42 c CA 0.187 56.499 56.329 -0.028 0.000 1.727 42 c CB -0.921 41.513 42.510 -0.128 0.000 2.010 42 c HN 0.336 nan 8.230 nan 0.000 0.486 43 F N 1.309 121.209 119.950 -0.084 0.000 2.091 43 F HA -0.172 4.355 4.527 0.000 0.000 0.299 43 F C 2.315 178.089 175.800 -0.043 0.000 1.103 43 F CA 1.597 59.423 58.000 -0.291 0.000 1.228 43 F CB -0.854 37.474 39.000 -1.120 0.000 0.984 43 F HN 0.146 nan 8.300 nan 0.000 0.477 44 L N -0.785 120.550 121.223 0.187 0.000 2.046 44 L HA -0.246 4.094 4.340 0.000 0.000 0.208 44 L C 2.417 179.426 176.870 0.231 0.000 1.077 44 L CA 1.117 56.123 54.840 0.278 0.000 0.747 44 L CB -0.687 41.495 42.059 0.206 0.000 0.896 44 L HN 0.193 nan 8.230 nan 0.000 0.432 45 L N -0.787 120.534 121.223 0.162 0.000 2.017 45 L HA -0.183 4.157 4.340 0.000 0.000 0.208 45 L C 2.625 179.570 176.870 0.125 0.000 1.073 45 L CA 1.062 55.976 54.840 0.122 0.000 0.745 45 L CB -0.471 41.639 42.059 0.084 0.000 0.894 45 L HN 0.258 nan 8.230 nan 0.000 0.432 46 E N -0.084 120.205 120.200 0.148 0.000 2.274 46 E HA -0.169 4.181 4.350 0.000 0.000 0.194 46 E C 2.087 178.694 176.600 0.011 0.000 0.996 46 E CA 0.686 57.099 56.400 0.021 0.000 0.840 46 E CB -0.079 29.584 29.700 -0.062 0.000 0.772 46 E HN 0.277 nan 8.360 nan 0.000 0.491 47 L N 1.301 122.696 121.223 0.286 0.000 2.131 47 L HA -0.180 4.160 4.340 0.000 0.000 0.210 47 L C 1.984 178.950 176.870 0.158 0.000 1.092 47 L CA 1.596 56.641 54.840 0.341 0.000 0.759 47 L CB -0.207 42.179 42.059 0.545 0.000 0.903 47 L HN 0.042 nan 8.230 nan 0.000 0.435 48 Q N -1.617 118.256 119.800 0.122 0.000 2.291 48 Q HA -0.117 4.223 4.340 0.000 0.000 0.205 48 Q C 2.093 178.123 176.000 0.049 0.000 0.970 48 Q CA 1.292 57.144 55.803 0.082 0.000 0.876 48 Q CB -0.150 28.635 28.738 0.077 0.000 0.935 48 Q HN 0.444 nan 8.270 nan 0.000 0.455 49 V N 0.971 120.892 119.914 0.012 0.000 2.358 49 V HA -0.259 3.861 4.120 0.000 0.000 0.246 49 V C 2.116 178.196 176.094 -0.024 0.000 1.047 49 V CA 1.531 63.816 62.300 -0.025 0.000 1.035 49 V CB -0.500 31.270 31.823 -0.088 0.000 0.658 49 V HN 0.356 nan 8.190 nan 0.000 0.452 50 I N 0.319 120.873 120.570 -0.028 0.000 2.163 50 I HA -0.292 3.878 4.170 0.000 0.000 0.243 50 I C 2.783 178.918 176.117 0.031 0.000 1.085 50 I CA 2.015 63.313 61.300 -0.002 0.000 1.347 50 I CB -0.505 37.514 38.000 0.031 0.000 1.044 50 I HN 0.374 nan 8.210 nan 0.000 0.408 51 S N 1.124 116.858 115.700 0.056 0.000 2.348 51 S HA -0.172 4.298 4.470 0.000 0.000 0.221 51 S C 2.087 176.734 174.600 0.079 0.000 1.033 51 S CA 1.460 59.710 58.200 0.084 0.000 1.010 51 S CB -0.449 62.816 63.200 0.109 0.000 0.891 51 S HN 0.307 nan 8.310 nan 0.000 0.442 52 L N 1.293 122.554 121.223 0.064 0.000 2.013 52 L HA -0.139 4.202 4.340 0.000 0.000 0.212 52 L C 2.691 179.575 176.870 0.024 0.000 1.073 52 L CA 1.940 56.806 54.840 0.043 0.000 0.753 52 L CB -0.652 41.425 42.059 0.030 0.000 0.890 52 L HN 0.401 nan 8.230 nan 0.000 0.432 53 E N -0.393 119.816 120.200 0.014 0.000 2.347 53 E HA -0.133 4.217 4.350 0.000 0.000 0.196 53 E C 2.274 178.883 176.600 0.016 0.000 1.008 53 E CA 1.214 57.619 56.400 0.008 0.000 0.852 53 E CB -0.025 29.672 29.700 -0.004 0.000 0.783 53 E HN 0.613 nan 8.360 nan 0.000 0.505 54 S N -0.093 115.620 115.700 0.021 0.000 2.439 54 S HA 0.060 4.530 4.470 0.000 0.000 0.224 54 S C 1.790 176.402 174.600 0.020 0.000 1.029 54 S CA 0.452 58.664 58.200 0.021 0.000 0.946 54 S CB -0.097 63.117 63.200 0.023 0.000 0.797 54 S HN 0.278 nan 8.310 nan 0.000 0.504 55 G N 1.552 110.365 108.800 0.022 0.000 2.356 55 G HA2 -0.251 3.709 3.960 0.000 0.000 0.296 55 G HA3 -0.251 3.709 3.960 0.000 0.000 0.296 55 G C -0.400 174.503 174.900 0.005 0.000 1.022 55 G CA 0.606 45.710 45.100 0.007 0.000 0.961 55 G HN 0.804 nan 8.290 nan 0.000 0.510 56 D N -1.354 119.059 120.400 0.022 0.000 2.498 56 D HA 0.739 5.380 4.640 0.000 0.000 0.247 56 D C 1.124 177.452 176.300 0.046 0.000 1.070 56 D CA 0.271 54.285 54.000 0.023 0.000 0.842 56 D CB 1.134 41.948 40.800 0.023 0.000 1.361 56 D HN 0.269 nan 8.370 nan 0.000 0.484 57 A N 2.419 125.258 122.820 0.031 0.000 1.929 57 A HA -0.062 4.259 4.320 0.000 0.000 0.216 57 A C 2.073 179.709 177.584 0.087 0.000 1.176 57 A CA 1.176 53.242 52.037 0.048 0.000 0.628 57 A CB -0.525 18.486 19.000 0.018 0.000 0.816 57 A HN 0.516 nan 8.150 nan 0.000 0.444 58 S N -0.463 115.268 115.700 0.053 0.000 2.368 58 S HA -0.077 4.393 4.470 0.000 0.000 0.224 58 S C 1.847 176.475 174.600 0.045 0.000 1.029 58 S CA 1.246 59.471 58.200 0.042 0.000 0.988 58 S CB -0.439 62.773 63.200 0.021 0.000 0.838 58 S HN 0.507 nan 8.310 nan 0.000 0.462 59 I N 0.519 121.120 120.570 0.051 0.000 2.127 59 I HA -0.252 3.918 4.170 0.000 0.000 0.241 59 I C 2.345 178.501 176.117 0.065 0.000 1.075 59 I CA 1.938 63.267 61.300 0.049 0.000 1.334 59 I CB -0.434 37.594 38.000 0.047 0.000 1.040 59 I HN 0.428 nan 8.210 nan 0.000 0.405 60 H N 1.003 120.079 119.070 0.009 0.000 2.319 60 H HA -0.227 4.329 4.556 0.000 0.000 0.299 60 H C 1.807 177.141 175.328 0.010 0.000 1.092 60 H CA 2.279 58.335 56.048 0.013 0.000 1.302 60 H CB -0.075 29.693 29.762 0.010 0.000 1.373 60 H HN 0.260 nan 8.280 nan 0.000 0.497 61 D N -0.714 119.720 120.400 0.056 0.000 2.144 61 D HA -0.117 4.524 4.640 0.000 0.000 0.199 61 D C 2.051 178.310 176.300 -0.068 0.000 0.984 61 D CA 1.685 55.678 54.000 -0.011 0.000 0.834 61 D CB -0.469 40.360 40.800 0.048 0.000 0.955 61 D HN 0.457 nan 8.370 nan 0.000 0.465 62 T N 0.263 114.791 114.554 -0.044 0.000 2.812 62 T HA -0.044 4.307 4.350 0.000 0.000 0.264 62 T C 2.251 176.912 174.700 -0.065 0.000 1.042 62 T CA 0.397 62.469 62.100 -0.046 0.000 1.140 62 T CB -0.136 68.715 68.868 -0.029 0.000 0.870 62 T HN -0.037 nan 8.240 nan 0.000 0.445 63 V N 1.403 121.274 119.914 -0.072 0.000 2.343 63 V HA -0.160 3.960 4.120 0.000 0.000 0.247 63 V C 2.532 178.573 176.094 -0.089 0.000 1.051 63 V CA 1.722 63.987 62.300 -0.058 0.000 1.036 63 V CB -0.493 31.312 31.823 -0.029 0.000 0.654 63 V HN 0.523 nan 8.190 nan 0.000 0.451 64 E N 0.257 120.349 120.200 -0.180 0.000 2.058 64 E HA -0.306 4.044 4.350 0.000 0.000 0.194 64 E C 2.088 178.631 176.600 -0.094 0.000 0.997 64 E CA 1.818 58.118 56.400 -0.167 0.000 0.801 64 E CB -0.152 29.398 29.700 -0.251 0.000 0.746 64 E HN 0.655 nan 8.360 nan 0.000 0.450 65 N N 0.429 119.078 118.700 -0.085 0.000 2.069 65 N HA -0.192 4.548 4.740 0.000 0.000 0.191 65 N C 2.021 177.488 175.510 -0.070 0.000 1.031 65 N CA 1.235 54.244 53.050 -0.069 0.000 0.852 65 N CB -0.264 38.187 38.487 -0.061 0.000 1.018 65 N HN 0.198 nan 8.380 nan 0.000 0.423 66 L N 0.148 121.332 121.223 -0.065 0.000 2.012 66 L HA -0.144 4.197 4.340 0.000 0.000 0.210 66 L C 2.006 178.857 176.870 -0.031 0.000 1.073 66 L CA 1.373 56.177 54.840 -0.060 0.000 0.748 66 L CB -0.297 41.719 42.059 -0.071 0.000 0.891 66 L HN 0.314 nan 8.230 nan 0.000 0.431 67 I N -0.364 120.202 120.570 -0.005 0.000 2.252 67 I HA -0.326 3.845 4.170 0.000 0.000 0.245 67 I C 2.410 178.510 176.117 -0.028 0.000 1.102 67 I CA 1.388 62.701 61.300 0.021 0.000 1.385 67 I CB -0.205 37.814 38.000 0.032 0.000 1.064 67 I HN 0.286 nan 8.210 nan 0.000 0.414 68 I N 0.012 120.551 120.570 -0.052 0.000 2.179 68 I HA -0.300 3.870 4.170 0.000 0.000 0.242 68 I C 2.397 178.447 176.117 -0.113 0.000 1.088 68 I CA 1.067 62.326 61.300 -0.068 0.000 1.357 68 I CB -0.208 37.755 38.000 -0.061 0.000 1.051 68 I HN 0.185 nan 8.210 nan 0.000 0.409 69 L N 0.681 121.820 121.223 -0.140 0.000 2.012 69 L HA -0.215 4.126 4.340 0.000 0.000 0.210 69 L C 2.636 179.277 176.870 -0.382 0.000 1.073 69 L CA 2.338 57.040 54.840 -0.229 0.000 0.748 69 L CB -1.489 40.445 42.059 -0.208 0.000 0.891 69 L HN 0.242 nan 8.230 nan 0.000 0.431 70 A N -1.036 121.589 122.820 -0.325 0.000 1.930 70 A HA -0.138 4.182 4.320 0.000 0.000 0.215 70 A C 2.064 179.478 177.584 -0.283 0.000 1.176 70 A CA 1.244 53.005 52.037 -0.459 0.000 0.632 70 A CB -0.478 18.518 19.000 -0.007 0.000 0.819 70 A HN 0.451 nan 8.150 nan 0.000 0.445 71 N N 0.590 119.209 118.700 -0.135 0.000 2.166 71 N HA -0.167 4.574 4.740 0.000 0.000 0.186 71 N C 1.624 177.071 175.510 -0.106 0.000 1.019 71 N CA 1.341 54.347 53.050 -0.073 0.000 0.856 71 N CB -0.665 37.801 38.487 -0.035 0.000 0.993 71 N HN 0.734 nan 8.380 nan 0.000 0.426 72 N N 0.330 118.930 118.700 -0.166 0.000 2.142 72 N HA -0.064 4.676 4.740 0.000 0.000 0.186 72 N C 1.190 176.595 175.510 -0.174 0.000 1.023 72 N CA 1.072 54.031 53.050 -0.151 0.000 0.852 72 N CB 0.130 38.518 38.487 -0.165 0.000 0.998 72 N HN 0.032 nan 8.380 nan 0.000 0.424 73 S N 1.194 116.695 115.700 -0.332 0.000 2.387 73 S HA 0.035 4.505 4.470 0.000 0.000 0.226 73 S C 2.057 176.647 174.600 -0.017 0.000 1.026 73 S CA 0.402 58.410 58.200 -0.321 0.000 0.972 73 S CB -0.188 62.431 63.200 -0.968 0.000 0.814 73 S HN 0.295 nan 8.310 nan 0.000 0.477 74 L N 1.696 122.925 121.223 0.010 0.000 2.129 74 L HA -0.138 4.202 4.340 0.000 0.000 0.212 74 L C 2.184 179.135 176.870 0.134 0.000 1.087 74 L CA 1.017 55.955 54.840 0.164 0.000 0.757 74 L CB -0.782 41.350 42.059 0.122 0.000 0.896 74 L HN 0.289 nan 8.230 nan 0.000 0.434 75 S N -0.534 115.202 115.700 0.060 0.000 2.537 75 S HA -0.073 4.397 4.470 0.000 0.000 0.240 75 S C 1.050 175.689 174.600 0.065 0.000 0.981 75 S CA 0.693 58.924 58.200 0.051 0.000 0.948 75 S CB -0.454 62.756 63.200 0.016 0.000 0.759 75 S HN 0.616 nan 8.310 nan 0.000 0.531 81 T N 0.381 114.950 114.554 0.024 0.000 2.934 81 T HA 0.826 5.176 4.350 0.000 0.000 0.283 81 T C -0.457 174.252 174.700 0.014 0.000 1.005 81 T CA -0.523 61.591 62.100 0.022 0.000 1.041 81 T CB 2.162 71.040 68.868 0.018 0.000 1.042 81 T HN 0.853 nan 8.240 nan 0.000 0.505 82 E N 1.145 121.352 120.200 0.013 0.000 2.218 82 E HA 0.496 4.846 4.350 0.000 0.000 0.263 82 E C -0.705 175.892 176.600 -0.005 0.000 0.879 82 E CA -0.848 55.554 56.400 0.004 0.000 0.762 82 E CB 1.809 31.514 29.700 0.010 0.000 1.166 82 E HN 0.805 nan 8.360 nan 0.000 0.415 83 S N 1.159 116.852 115.700 -0.012 0.000 2.578 83 S HA 0.691 5.161 4.470 0.000 0.000 0.301 83 S C 0.908 175.490 174.600 -0.030 0.000 1.091 83 S CA -0.088 58.102 58.200 -0.017 0.000 1.032 83 S CB 1.561 64.753 63.200 -0.013 0.000 1.064 83 S HN 0.870 nan 8.310 nan 0.000 0.508 84 G N 0.372 109.152 108.800 -0.033 0.000 2.179 84 G HA2 -0.234 3.726 3.960 0.000 0.000 0.257 84 G HA3 -0.234 3.726 3.960 0.000 0.000 0.257 84 G C 0.299 175.160 174.900 -0.066 0.000 1.010 84 G CA 0.026 45.099 45.100 -0.045 0.000 0.736 84 G HN 1.012 nan 8.290 nan 0.000 0.513 85 c N 0.926 119.489 118.600 -0.062 0.000 2.534 85 c HA 0.502 5.072 4.570 0.000 0.000 0.385 85 c C 1.197 175.243 174.090 -0.073 0.000 1.264 85 c CA -0.892 55.389 56.329 -0.078 0.000 2.342 85 c CB 0.900 43.377 42.510 -0.054 0.000 2.564 85 c HN 0.505 nan 8.230 nan 0.000 0.603 86 K N 2.243 122.592 120.400 -0.085 0.000 2.436 86 K HA 0.094 4.414 4.320 0.000 0.000 0.275 86 K C 0.342 176.892 176.600 -0.084 0.000 0.999 86 K CA 0.155 56.395 56.287 -0.079 0.000 0.980 86 K CB 0.464 32.918 32.500 -0.077 0.000 0.919 86 K HN 0.655 nan 8.250 nan 0.000 0.484 87 E N 1.086 121.229 120.200 -0.095 0.000 2.415 87 E HA -0.067 4.283 4.350 0.000 0.000 0.262 87 E C 1.086 177.577 176.600 -0.180 0.000 1.038 87 E CA -0.154 56.174 56.400 -0.120 0.000 0.921 87 E CB 0.646 30.273 29.700 -0.122 0.000 0.950 87 E HN 0.639 nan 8.360 nan 0.000 0.438 88 c N 2.305 120.777 118.600 -0.212 0.000 2.376 88 c HA -0.189 4.381 4.570 0.000 0.000 0.275 88 c C 1.972 175.666 174.090 -0.660 0.000 1.200 88 c CA 0.975 57.109 56.329 -0.325 0.000 1.756 88 c CB -0.862 41.478 42.510 -0.284 0.000 2.050 88 c HN 0.779 nan 8.230 nan 0.000 0.460 89 E N 0.585 120.328 120.200 -0.761 0.000 2.515 89 E HA -0.093 4.257 4.350 0.000 0.000 0.201 89 E C 1.691 178.028 176.600 -0.438 0.000 1.071 89 E CA 0.488 56.278 56.400 -1.016 0.000 0.880 89 E CB -0.404 28.984 29.700 -0.520 0.000 0.828 89 E HN 0.675 nan 8.360 nan 0.000 0.540 90 E N -0.174 119.856 120.200 -0.283 0.000 2.474 90 E HA 0.081 4.432 4.350 0.000 0.000 0.194 90 E C 0.035 176.604 176.600 -0.052 0.000 1.041 90 E CA -0.074 56.255 56.400 -0.118 0.000 0.874 90 E CB 0.302 29.944 29.700 -0.096 0.000 0.914 90 E HN 0.249 nan 8.360 nan 0.000 0.498 91 L N 1.571 122.763 121.223 -0.052 0.000 2.399 91 L HA 0.196 4.536 4.340 0.000 0.000 0.266 91 L C 0.621 177.588 176.870 0.162 0.000 1.114 91 L CA -0.511 54.358 54.840 0.049 0.000 0.804 91 L CB 0.641 42.725 42.059 0.041 0.000 1.146 91 L HN -0.012 nan 8.230 nan 0.000 0.451 92 E N 1.564 121.831 120.200 0.112 0.000 2.467 92 E HA -0.044 4.306 4.350 0.000 0.000 0.264 92 E C -0.766 175.901 176.600 0.111 0.000 1.020 92 E CA 0.087 56.549 56.400 0.104 0.000 0.945 92 E CB 0.543 30.287 29.700 0.073 0.000 0.942 92 E HN 0.438 nan 8.360 nan 0.000 0.449 93 E N 3.738 123.966 120.200 0.047 0.000 2.146 93 E HA 0.259 4.609 4.350 0.000 0.000 0.282 93 E C -0.618 175.973 176.600 -0.016 0.000 0.989 93 E CA -0.376 55.989 56.400 -0.059 0.000 0.799 93 E CB 1.561 31.164 29.700 -0.163 0.000 1.088 93 E HN 0.315 nan 8.360 nan 0.000 0.397 94 K N 1.744 122.148 120.400 0.007 0.000 2.352 94 K HA 0.244 4.565 4.320 0.000 0.000 0.240 94 K C -0.117 176.506 176.600 0.038 0.000 1.017 94 K CA -1.058 55.258 56.287 0.048 0.000 0.851 94 K CB 1.160 33.726 32.500 0.110 0.000 1.261 94 K HN 0.467 nan 8.250 nan 0.000 0.451 95 N N 0.173 118.905 118.700 0.052 0.000 2.294 95 N HA 0.011 4.751 4.740 0.000 0.000 0.248 95 N C 0.870 176.439 175.510 0.099 0.000 1.300 95 N CA -0.120 52.957 53.050 0.044 0.000 0.925 95 N CB 0.291 38.803 38.487 0.041 0.000 1.188 95 N HN 0.427 nan 8.380 nan 0.000 0.512 96 I N -0.898 119.722 120.570 0.082 0.000 2.252 96 I HA -0.186 3.984 4.170 0.000 0.000 0.245 96 I C 2.233 178.468 176.117 0.197 0.000 1.102 96 I CA 1.388 62.773 61.300 0.141 0.000 1.385 96 I CB -0.979 37.069 38.000 0.080 0.000 1.064 96 I HN 0.763 nan 8.210 nan 0.000 0.414 97 K N 1.730 122.204 120.400 0.123 0.000 2.032 97 K HA -0.221 4.099 4.320 0.000 0.000 0.209 97 K C 1.877 178.544 176.600 0.113 0.000 1.048 97 K CA 1.901 58.247 56.287 0.098 0.000 0.927 97 K CB -0.054 32.484 32.500 0.064 0.000 0.712 97 K HN 0.346 nan 8.250 nan 0.000 0.441 98 E N -0.354 119.923 120.200 0.129 0.000 2.150 98 E HA -0.173 4.177 4.350 0.000 0.000 0.193 98 E C 1.839 178.563 176.600 0.207 0.000 0.985 98 E CA 1.119 57.601 56.400 0.137 0.000 0.814 98 E CB -0.206 29.567 29.700 0.123 0.000 0.752 98 E HN 0.386 nan 8.360 nan 0.000 0.466 99 F N 1.389 121.414 119.950 0.125 0.000 2.113 99 F HA -0.126 4.401 4.527 0.000 0.000 0.297 99 F C 1.836 177.816 175.800 0.300 0.000 1.103 99 F CA 1.200 59.333 58.000 0.221 0.000 1.248 99 F CB -0.029 39.073 39.000 0.171 0.000 0.999 99 F HN -0.112 nan 8.300 nan 0.000 0.475 100 L N 0.028 121.386 121.223 0.225 0.000 2.141 100 L HA -0.178 4.162 4.340 0.000 0.000 0.209 100 L C 2.476 179.304 176.870 -0.070 0.000 1.094 100 L CA 1.320 56.203 54.840 0.071 0.000 0.763 100 L CB -0.787 41.342 42.059 0.118 0.000 0.908 100 L HN 0.242 nan 8.230 nan 0.000 0.437 101 Q N -0.046 119.712 119.800 -0.071 0.000 2.079 101 Q HA -0.144 4.197 4.340 0.000 0.000 0.200 101 Q C 2.296 178.050 176.000 -0.411 0.000 0.974 101 Q CA 1.947 57.607 55.803 -0.239 0.000 0.840 101 Q CB -0.092 28.552 28.738 -0.157 0.000 0.898 101 Q HN 0.278 nan 8.270 nan 0.000 0.430 102 S N -0.469 115.144 115.700 -0.145 0.000 2.402 102 S HA -0.036 4.434 4.470 0.000 0.000 0.229 102 S C 1.453 175.847 174.600 -0.343 0.000 1.021 102 S CA 0.743 58.919 58.200 -0.040 0.000 0.974 102 S CB -0.400 62.954 63.200 0.258 0.000 0.800 102 S HN 0.501 nan 8.310 nan 0.000 0.484 103 F N 1.680 121.194 119.950 -0.728 0.000 2.113 103 F HA -0.177 4.350 4.527 0.000 0.000 0.297 103 F C 2.221 177.658 175.800 -0.605 0.000 1.103 103 F CA 0.820 58.171 58.000 -1.082 0.000 1.248 103 F CB -0.134 38.381 39.000 -0.808 0.000 0.999 103 F HN -0.031 nan 8.300 nan 0.000 0.475 104 V N 0.311 120.110 119.914 -0.192 0.000 2.252 104 V HA -0.418 3.702 4.120 0.000 0.000 0.249 104 V C 2.021 178.047 176.094 -0.113 0.000 1.056 104 V CA 2.577 64.766 62.300 -0.186 0.000 1.022 104 V CB -1.149 30.535 31.823 -0.232 0.000 0.641 104 V HN 0.459 nan 8.190 nan 0.000 0.445 105 H N -1.097 117.905 119.070 -0.112 0.000 2.387 105 H HA -0.140 4.417 4.556 0.000 0.000 0.299 105 H C 2.313 177.568 175.328 -0.120 0.000 1.099 105 H CA 1.718 57.709 56.048 -0.095 0.000 1.315 105 H CB 0.031 29.756 29.762 -0.063 0.000 1.380 105 H HN 0.373 nan 8.280 nan 0.000 0.513 106 I N 0.536 121.059 120.570 -0.078 0.000 2.394 106 I HA -0.222 3.949 4.170 0.000 0.000 0.251 106 I C 1.780 177.857 176.117 -0.067 0.000 1.136 106 I CA 0.663 61.906 61.300 -0.094 0.000 1.425 106 I CB 0.036 37.917 38.000 -0.197 0.000 1.079 106 I HN 0.079 nan 8.210 nan 0.000 0.425 107 V N 0.898 120.730 119.914 -0.138 0.000 2.343 107 V HA -0.327 3.794 4.120 0.000 0.000 0.247 107 V C 2.365 178.357 176.094 -0.171 0.000 1.051 107 V CA 1.987 64.141 62.300 -0.243 0.000 1.036 107 V CB -0.854 30.904 31.823 -0.108 0.000 0.654 107 V HN 0.507 nan 8.190 nan 0.000 0.451 108 Q N -0.893 118.865 119.800 -0.070 0.000 2.135 108 Q HA -0.258 4.083 4.340 0.000 0.000 0.204 108 Q C 2.248 178.206 176.000 -0.070 0.000 0.981 108 Q CA 2.145 57.924 55.803 -0.039 0.000 0.856 108 Q CB -0.252 28.492 28.738 0.010 0.000 0.902 108 Q HN 0.686 nan 8.270 nan 0.000 0.425 109 M N -0.349 119.198 119.600 -0.088 0.000 2.132 109 M HA -0.151 4.329 4.480 0.000 0.000 0.263 109 M C 1.441 177.600 176.300 -0.235 0.000 1.065 109 M CA 1.436 56.647 55.300 -0.148 0.000 1.122 109 M CB -0.007 32.491 32.600 -0.169 0.000 1.365 109 M HN 0.111 nan 8.290 nan 0.000 0.411 110 F N 0.958 120.685 119.950 -0.372 0.000 2.091 110 F HA -0.272 4.255 4.527 0.000 0.000 0.299 110 F C 2.101 177.713 175.800 -0.313 0.000 1.103 110 F CA 1.945 59.652 58.000 -0.488 0.000 1.228 110 F CB -0.517 37.782 39.000 -1.168 0.000 0.984 110 F HN 0.143 nan 8.300 nan 0.000 0.477 111 I N -0.165 120.343 120.570 -0.104 0.000 2.226 111 I HA -0.346 3.824 4.170 0.000 0.000 0.245 111 I C 2.220 178.345 176.117 0.012 0.000 1.100 111 I CA 1.662 62.977 61.300 0.025 0.000 1.374 111 I CB -0.633 37.397 38.000 0.048 0.000 1.057 111 I HN 0.165 nan 8.210 nan 0.000 0.413 112 N N 0.416 119.094 118.700 -0.036 0.000 2.192 112 N HA -0.181 4.560 4.740 0.000 0.000 0.188 112 N C 1.499 176.983 175.510 -0.043 0.000 1.013 112 N CA 1.900 54.925 53.050 -0.042 0.000 0.863 112 N CB -0.037 38.409 38.487 -0.068 0.000 0.990 112 N HN 0.178 nan 8.380 nan 0.000 0.430 113 T N -0.927 113.586 114.554 -0.069 0.000 3.023 113 T HA 0.266 4.616 4.350 0.000 0.000 0.253 113 T C 0.423 175.114 174.700 -0.016 0.000 1.038 113 T CA -0.304 61.744 62.100 -0.088 0.000 0.962 113 T CB 0.164 68.898 68.868 -0.223 0.000 1.018 113 T HN 0.056 nan 8.240 nan 0.000 0.521 114 S N 0.000 115.733 115.700 0.056 0.000 2.498 114 S HA 0.000 4.470 4.470 0.000 0.000 0.327 114 S CA 0.000 58.281 58.200 0.134 0.000 1.107 114 S CB 0.000 63.331 63.200 0.218 0.000 0.593 114 S HN 0.000 nan 8.310 nan 0.000 0.517