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 2z3q_1_A DATA FIRST_RESID -4 DATA SEQUENCE AMAISNWVNV ISDLKKIEDL IQSMHIDATL YTESDVHPSc KVTAMKcFLL DATA SEQUENCE ELQVISLESG DASIHDTVEN LIILANNSLS XXXXXTESGc 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 0.000 177.582 177.584 -0.003 0.000 1.274 -4 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 -4 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 -3 M N 1.541 121.140 119.600 -0.002 0.000 2.664 -3 M HA 0.911 5.391 4.480 -0.000 0.000 0.314 -3 M C 0.073 176.374 176.300 0.001 0.000 1.200 -3 M CA -0.633 54.668 55.300 0.001 0.000 0.916 -3 M CB 2.171 34.772 32.600 0.003 0.000 1.717 -3 M HN 1.388 nan 8.290 nan 0.000 0.470 -2 A N 2.778 125.601 122.820 0.005 0.000 2.302 -2 A HA 0.710 5.030 4.320 -0.000 0.000 0.295 -2 A C -0.795 176.797 177.584 0.014 0.000 1.235 -2 A CA -0.424 51.617 52.037 0.007 0.000 0.876 -2 A CB -0.371 18.635 19.000 0.010 0.000 1.133 -2 A HN 0.798 nan 8.150 nan 0.000 0.533 -1 I N 1.916 122.494 120.570 0.013 0.000 2.499 -1 I HA 0.193 4.362 4.170 -0.000 0.000 0.288 -1 I C 0.629 176.762 176.117 0.028 0.000 1.048 -1 I CA -0.263 61.050 61.300 0.023 0.000 1.062 -1 I CB 2.171 40.180 38.000 0.015 0.000 1.238 -1 I HN 0.652 nan 8.210 nan 0.000 0.426 0 S N 4.346 120.085 115.700 0.065 0.000 2.599 0 S HA -0.073 4.397 4.470 -0.000 0.000 0.303 0 S C 1.313 175.937 174.600 0.039 0.000 1.267 0 S CA 0.129 58.391 58.200 0.104 0.000 1.055 0 S CB 0.230 63.562 63.200 0.220 0.000 0.790 0 S HN 0.661 nan 8.310 nan 0.000 0.500 1 N N 3.509 122.151 118.700 -0.097 0.000 2.272 1 N HA -0.095 4.645 4.740 -0.000 0.000 0.185 1 N C 1.149 176.513 175.510 -0.242 0.000 1.014 1 N CA 1.338 54.239 53.050 -0.248 0.000 0.870 1 N CB -0.296 37.920 38.487 -0.452 0.000 0.975 1 N HN 0.830 nan 8.380 nan 0.000 0.433 2 W N 0.627 121.924 121.300 -0.005 0.000 2.421 2 W HA -0.053 4.606 4.660 -0.000 0.000 0.270 2 W C 2.112 178.611 176.519 -0.034 0.000 1.233 2 W CA -0.062 57.271 57.345 -0.019 0.000 1.226 2 W CB -0.432 29.047 29.460 0.032 0.000 1.121 2 W HN -0.166 nan 8.180 nan 0.000 0.579 3 V N 1.082 121.096 119.914 0.167 0.000 2.343 3 V HA -0.326 3.793 4.120 -0.000 0.000 0.247 3 V C 2.024 178.130 176.094 0.021 0.000 1.051 3 V CA 1.911 64.259 62.300 0.080 0.000 1.036 3 V CB -0.723 31.134 31.823 0.057 0.000 0.654 3 V HN 0.262 nan 8.190 nan 0.000 0.451 4 N N 0.045 118.736 118.700 -0.014 0.000 2.331 4 N HA -0.084 4.656 4.740 -0.000 0.000 0.180 4 N C 1.774 177.242 175.510 -0.069 0.000 1.019 4 N CA 1.100 54.120 53.050 -0.051 0.000 0.881 4 N CB -0.067 38.376 38.487 -0.074 0.000 0.972 4 N HN 0.374 nan 8.380 nan 0.000 0.435 5 V N 1.804 121.682 119.914 -0.059 0.000 2.343 5 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 5 V C 2.272 178.299 176.094 -0.112 0.000 1.051 5 V CA 1.175 63.427 62.300 -0.080 0.000 1.036 5 V CB -0.348 31.489 31.823 0.023 0.000 0.654 5 V HN 0.184 nan 8.190 nan 0.000 0.451 6 I N 0.053 120.588 120.570 -0.057 0.000 2.315 6 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 6 I C 2.691 178.751 176.117 -0.094 0.000 1.117 6 I CA 1.708 62.954 61.300 -0.090 0.000 1.404 6 I CB -0.377 37.598 38.000 -0.041 0.000 1.071 6 I HN 0.332 nan 8.210 nan 0.000 0.419 7 S N 0.462 116.121 115.700 -0.069 0.000 2.382 7 S HA -0.215 4.255 4.470 -0.000 0.000 0.228 7 S C 1.750 176.304 174.600 -0.076 0.000 1.027 7 S CA 1.728 59.891 58.200 -0.062 0.000 0.991 7 S CB -0.255 62.917 63.200 -0.047 0.000 0.823 7 S HN 0.367 nan 8.310 nan 0.000 0.469 8 D N 1.215 121.557 120.400 -0.097 0.000 2.117 8 D HA 0.007 4.647 4.640 -0.000 0.000 0.198 8 D C 2.001 178.226 176.300 -0.125 0.000 0.982 8 D CA 0.863 54.800 54.000 -0.104 0.000 0.828 8 D CB -0.418 40.311 40.800 -0.118 0.000 0.967 8 D HN 0.392 nan 8.370 nan 0.000 0.464 9 L N 0.659 121.771 121.223 -0.184 0.000 2.012 9 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 9 L C 2.490 179.292 176.870 -0.114 0.000 1.073 9 L CA 1.201 55.921 54.840 -0.200 0.000 0.748 9 L CB -0.355 41.519 42.059 -0.308 0.000 0.891 9 L HN -0.017 nan 8.230 nan 0.000 0.431 10 K N 0.549 120.891 120.400 -0.098 0.000 2.063 10 K HA -0.273 4.047 4.320 -0.000 0.000 0.208 10 K C 2.232 178.803 176.600 -0.049 0.000 1.048 10 K CA 1.769 58.017 56.287 -0.064 0.000 0.928 10 K CB -0.007 32.459 32.500 -0.056 0.000 0.713 10 K HN 0.110 nan 8.250 nan 0.000 0.442 11 K N 0.564 120.933 120.400 -0.052 0.000 2.057 11 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 11 K C 1.973 178.556 176.600 -0.029 0.000 1.050 11 K CA 1.400 57.664 56.287 -0.038 0.000 0.935 11 K CB -0.065 32.411 32.500 -0.040 0.000 0.715 11 K HN 0.108 nan 8.250 nan 0.000 0.439 12 I N 1.294 121.844 120.570 -0.032 0.000 2.226 12 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 12 I C 2.645 178.763 176.117 0.001 0.000 1.100 12 I CA 1.178 62.471 61.300 -0.010 0.000 1.374 12 I CB -0.254 37.744 38.000 -0.003 0.000 1.057 12 I HN 0.360 nan 8.210 nan 0.000 0.413 13 E N 0.895 121.091 120.200 -0.007 0.000 2.085 13 E HA -0.313 4.037 4.350 -0.000 0.000 0.194 13 E C 1.635 178.231 176.600 -0.006 0.000 0.994 13 E CA 2.029 58.431 56.400 0.002 0.000 0.801 13 E CB -0.064 29.631 29.700 -0.008 0.000 0.743 13 E HN 0.501 nan 8.360 nan 0.000 0.453 14 D N -0.158 120.233 120.400 -0.014 0.000 2.117 14 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 14 D C 2.291 178.582 176.300 -0.016 0.000 0.982 14 D CA 0.997 54.987 54.000 -0.016 0.000 0.828 14 D CB -0.080 40.710 40.800 -0.018 0.000 0.967 14 D HN 0.166 nan 8.370 nan 0.000 0.464 15 L N 0.471 121.686 121.223 -0.013 0.000 2.083 15 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 15 L C 2.465 179.326 176.870 -0.016 0.000 1.083 15 L CA 0.905 55.739 54.840 -0.011 0.000 0.752 15 L CB -0.657 41.400 42.059 -0.004 0.000 0.899 15 L HN 0.314 nan 8.230 nan 0.000 0.433 16 I N -3.554 117.010 120.570 -0.011 0.000 2.830 16 I HA -0.170 4.000 4.170 -0.000 0.000 0.263 16 I C 2.361 178.449 176.117 -0.048 0.000 1.230 16 I CA 0.826 62.114 61.300 -0.019 0.000 1.480 16 I CB -0.376 37.626 38.000 0.004 0.000 1.095 16 I HN 0.109 nan 8.210 nan 0.000 0.455 17 Q N 1.803 121.578 119.800 -0.043 0.000 2.135 17 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 17 Q C 2.339 178.279 176.000 -0.099 0.000 0.981 17 Q CA 2.484 58.253 55.803 -0.056 0.000 0.856 17 Q CB -0.182 28.534 28.738 -0.036 0.000 0.902 17 Q HN 0.762 nan 8.270 nan 0.000 0.425 18 S N 0.192 115.835 115.700 -0.096 0.000 2.335 18 S HA -0.079 4.391 4.470 -0.000 0.000 0.216 18 S C 1.072 175.524 174.600 -0.247 0.000 1.032 18 S CA 0.926 59.052 58.200 -0.124 0.000 1.000 18 S CB -0.517 62.643 63.200 -0.067 0.000 0.928 18 S HN 0.368 nan 8.310 nan 0.000 0.434 19 M N 1.780 121.268 119.600 -0.187 0.000 2.095 19 M HA 0.025 4.505 4.480 -0.000 0.000 0.254 19 M C -0.356 175.693 176.300 -0.418 0.000 1.249 19 M CA 0.908 56.082 55.300 -0.209 0.000 1.084 19 M CB -0.511 32.055 32.600 -0.057 0.000 1.327 19 M HN 0.281 nan 8.290 nan 0.000 0.416 20 H N -0.077 118.995 119.070 0.003 0.000 2.317 20 H HA 0.504 5.060 4.556 0.000 0.000 0.231 20 H C -0.838 174.488 175.328 -0.003 0.000 1.442 20 H CA -0.233 55.816 56.048 0.001 0.000 1.336 20 H CB -0.223 29.538 29.762 -0.001 0.000 1.533 20 H HN 0.385 nan 8.280 nan 0.000 0.522 21 I N 2.086 122.688 120.570 0.054 0.000 2.352 21 I HA 0.073 4.243 4.170 -0.000 0.000 0.290 21 I C 0.091 176.221 176.117 0.021 0.000 1.036 21 I CA -0.156 61.162 61.300 0.030 0.000 1.336 21 I CB 0.894 38.899 38.000 0.009 0.000 1.407 21 I HN 0.485 nan 8.210 nan 0.000 0.497 22 D N 4.545 124.952 120.400 0.011 0.000 2.650 22 D HA 0.235 4.875 4.640 -0.000 0.000 0.265 22 D C 0.246 176.528 176.300 -0.031 0.000 1.339 22 D CA -0.381 53.620 54.000 0.001 0.000 0.816 22 D CB 0.343 41.152 40.800 0.015 0.000 1.091 22 D HN 0.408 nan 8.370 nan 0.000 0.483 23 A N 0.689 123.477 122.820 -0.055 0.000 2.407 23 A HA 0.549 4.869 4.320 -0.000 0.000 0.248 23 A C 0.725 178.238 177.584 -0.118 0.000 1.082 23 A CA -0.128 51.851 52.037 -0.097 0.000 0.785 23 A CB 0.158 19.083 19.000 -0.126 0.000 1.020 23 A HN 0.332 nan 8.150 nan 0.000 0.489 24 T N 0.282 114.748 114.554 -0.146 0.000 2.867 24 T HA 0.692 5.042 4.350 -0.000 0.000 0.282 24 T C -0.358 174.174 174.700 -0.280 0.000 1.000 24 T CA -0.563 61.441 62.100 -0.161 0.000 1.042 24 T CB 0.661 69.455 68.868 -0.125 0.000 0.973 24 T HN 0.454 nan 8.240 nan 0.000 0.465 25 L N 1.717 122.763 121.223 -0.294 0.000 2.388 25 L HA 0.449 4.789 4.340 -0.000 0.000 0.264 25 L C -0.896 175.833 176.870 -0.235 0.000 0.998 25 L CA -1.548 53.037 54.840 -0.424 0.000 0.817 25 L CB 1.836 43.439 42.059 -0.759 0.000 1.338 25 L HN 0.662 nan 8.230 nan 0.000 0.414 26 Y N 0.726 120.979 120.300 -0.078 0.000 2.650 26 Y HA 0.159 4.709 4.550 -0.000 0.000 0.331 26 Y C 0.494 176.370 175.900 -0.039 0.000 1.165 26 Y CA 0.058 58.126 58.100 -0.053 0.000 1.473 26 Y CB 0.119 38.526 38.460 -0.089 0.000 1.224 26 Y HN 0.344 nan 8.280 nan 0.000 0.533 27 T N 3.649 118.271 114.554 0.112 0.000 2.864 27 T HA 0.209 4.559 4.350 -0.000 0.000 0.299 27 T C -0.704 173.989 174.700 -0.013 0.000 1.011 27 T CA -0.863 61.251 62.100 0.023 0.000 0.975 27 T CB 0.833 69.836 68.868 0.225 0.000 0.962 27 T HN 0.362 nan 8.240 nan 0.000 0.448 28 E N 1.839 121.959 120.200 -0.134 0.000 2.001 28 E HA 0.371 4.721 4.350 -0.000 0.000 0.279 28 E C 0.418 177.142 176.600 0.206 0.000 1.045 28 E CA -0.306 56.117 56.400 0.039 0.000 0.833 28 E CB 0.325 30.036 29.700 0.018 0.000 1.077 28 E HN 0.421 nan 8.360 nan 0.000 0.397 29 S N 3.324 119.115 115.700 0.151 0.000 2.558 29 S HA 0.035 4.505 4.470 -0.000 0.000 0.217 29 S C -0.049 174.602 174.600 0.085 0.000 0.975 29 S CA 0.058 58.352 58.200 0.157 0.000 0.912 29 S CB 0.146 63.426 63.200 0.133 0.000 0.776 29 S HN 0.487 nan 8.310 nan 0.000 0.526 30 D N 1.473 121.901 120.400 0.045 0.000 2.656 30 D HA 0.218 4.858 4.640 -0.000 0.000 0.303 30 D C -0.780 175.460 176.300 -0.100 0.000 1.199 30 D CA -0.218 53.754 54.000 -0.047 0.000 0.797 30 D CB 0.558 41.317 40.800 -0.068 0.000 1.170 30 D HN -0.144 nan 8.370 nan 0.000 0.509 31 V N 3.338 123.231 119.914 -0.034 0.000 2.540 31 V HA 0.000 4.120 4.120 -0.000 0.000 0.297 31 V C 0.837 176.859 176.094 -0.120 0.000 1.024 31 V CA 0.138 62.436 62.300 -0.002 0.000 1.105 31 V CB 0.293 32.157 31.823 0.068 0.000 0.938 31 V HN 0.397 nan 8.190 nan 0.000 0.482 32 H N 7.282 126.356 119.070 0.007 0.000 2.722 32 H HA 0.129 4.685 4.556 -0.000 0.000 0.328 32 H C -1.476 173.833 175.328 -0.032 0.000 1.067 32 H CA -1.708 54.331 56.048 -0.015 0.000 1.447 32 H CB 1.361 31.115 29.762 -0.013 0.000 1.469 32 H HN 0.447 nan 8.280 nan 0.000 0.544 33 P HA -0.195 nan 4.420 nan 0.000 0.217 33 P C 1.465 178.748 177.300 -0.028 0.000 1.148 33 P CA 1.693 64.766 63.100 -0.045 0.000 0.834 33 P CB 0.182 31.846 31.700 -0.061 0.000 0.783 34 S N -3.096 112.618 115.700 0.024 0.000 2.555 34 S HA -0.060 4.410 4.470 -0.000 0.000 0.230 34 S C 1.357 175.969 174.600 0.021 0.000 0.978 34 S CA 0.711 58.916 58.200 0.009 0.000 0.934 34 S CB -1.184 62.018 63.200 0.004 0.000 0.766 34 S HN 0.146 nan 8.310 nan 0.000 0.533 35 c N 1.599 120.229 118.600 0.050 0.000 3.365 35 c HA 0.386 4.955 4.570 -0.000 0.000 0.266 35 c C 2.002 176.145 174.090 0.088 0.000 1.631 35 c CA -0.680 55.687 56.329 0.063 0.000 1.789 35 c CB -0.362 42.194 42.510 0.078 0.000 3.088 35 c HN 0.793 nan 8.230 nan 0.000 0.547 36 K N 0.640 121.081 120.400 0.068 0.000 2.288 36 K HA -0.010 4.310 4.320 -0.000 0.000 0.201 36 K C 1.391 178.186 176.600 0.325 0.000 1.048 36 K CA 1.304 57.676 56.287 0.142 0.000 0.956 36 K CB -0.205 32.269 32.500 -0.044 0.000 0.746 36 K HN 0.318 nan 8.250 nan 0.000 0.461 37 V N 2.096 122.164 119.914 0.257 0.000 2.323 37 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 37 V C 2.185 178.383 176.094 0.174 0.000 1.041 37 V CA 2.246 64.717 62.300 0.285 0.000 1.025 37 V CB -0.735 31.216 31.823 0.214 0.000 0.656 37 V HN 0.448 nan 8.190 nan 0.000 0.451 38 T N 0.880 115.504 114.554 0.117 0.000 2.665 38 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 38 T C 2.067 176.808 174.700 0.068 0.000 1.035 38 T CA 1.956 64.100 62.100 0.072 0.000 1.151 38 T CB -0.528 68.366 68.868 0.043 0.000 0.862 38 T HN 0.572 nan 8.240 nan 0.000 0.438 39 A N 1.132 124.012 122.820 0.100 0.000 1.902 39 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 39 A C 2.260 179.951 177.584 0.178 0.000 1.181 39 A CA 1.952 54.054 52.037 0.109 0.000 0.623 39 A CB -0.669 18.439 19.000 0.180 0.000 0.818 39 A HN 0.429 nan 8.150 nan 0.000 0.443 40 M N 0.245 119.956 119.600 0.184 0.000 2.117 40 M HA -0.113 4.366 4.480 -0.000 0.000 0.262 40 M C 1.794 178.146 176.300 0.087 0.000 1.065 40 M CA 1.889 57.245 55.300 0.094 0.000 1.114 40 M CB -0.514 32.018 32.600 -0.114 0.000 1.361 40 M HN 0.361 nan 8.290 nan 0.000 0.408 41 K N -0.705 119.745 120.400 0.085 0.000 2.074 41 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 41 K C 2.068 178.694 176.600 0.044 0.000 1.048 41 K CA 1.738 58.068 56.287 0.072 0.000 0.926 41 K CB -0.687 31.852 32.500 0.064 0.000 0.713 41 K HN 0.463 nan 8.250 nan 0.000 0.444 42 c N 0.251 118.846 118.600 -0.008 0.000 2.436 42 c HA -0.097 4.473 4.570 -0.000 0.000 0.277 42 c C 2.382 176.425 174.090 -0.078 0.000 1.241 42 c CA 0.371 56.657 56.329 -0.072 0.000 1.721 42 c CB -1.064 41.340 42.510 -0.178 0.000 2.043 42 c HN 0.339 nan 8.230 nan 0.000 0.472 43 F N 1.355 121.213 119.950 -0.153 0.000 2.087 43 F HA -0.188 4.339 4.527 0.000 0.000 0.299 43 F C 2.272 177.994 175.800 -0.131 0.000 1.100 43 F CA 1.616 59.368 58.000 -0.414 0.000 1.226 43 F CB -0.924 37.209 39.000 -1.444 0.000 0.983 43 F HN 0.172 nan 8.300 nan 0.000 0.479 44 L N -0.823 120.490 121.223 0.150 0.000 2.046 44 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 44 L C 2.437 179.439 176.870 0.220 0.000 1.077 44 L CA 1.039 56.041 54.840 0.270 0.000 0.747 44 L CB -0.797 41.388 42.059 0.210 0.000 0.896 44 L HN 0.161 nan 8.230 nan 0.000 0.432 45 L N -0.567 120.745 121.223 0.148 0.000 1.989 45 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 45 L C 2.741 179.683 176.870 0.121 0.000 1.071 45 L CA 1.318 56.227 54.840 0.115 0.000 0.749 45 L CB -0.505 41.601 42.059 0.079 0.000 0.890 45 L HN 0.295 nan 8.230 nan 0.000 0.431 46 E N -0.340 119.947 120.200 0.146 0.000 2.208 46 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 46 E C 2.129 178.748 176.600 0.032 0.000 0.988 46 E CA 0.629 57.049 56.400 0.034 0.000 0.828 46 E CB -0.125 29.544 29.700 -0.052 0.000 0.763 46 E HN 0.273 nan 8.360 nan 0.000 0.478 47 L N 1.752 123.166 121.223 0.319 0.000 2.079 47 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 47 L C 2.105 179.076 176.870 0.169 0.000 1.081 47 L CA 1.713 56.768 54.840 0.358 0.000 0.752 47 L CB -0.356 42.041 42.059 0.562 0.000 0.896 47 L HN 0.086 nan 8.230 nan 0.000 0.433 48 Q N -1.652 118.227 119.800 0.131 0.000 2.226 48 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 48 Q C 2.135 178.167 176.000 0.053 0.000 0.975 48 Q CA 1.457 57.314 55.803 0.089 0.000 0.866 48 Q CB -0.228 28.559 28.738 0.082 0.000 0.915 48 Q HN 0.461 nan 8.270 nan 0.000 0.440 49 V N 1.025 120.946 119.914 0.012 0.000 2.358 49 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 49 V C 2.131 178.210 176.094 -0.026 0.000 1.047 49 V CA 1.418 63.701 62.300 -0.028 0.000 1.035 49 V CB -0.413 31.353 31.823 -0.094 0.000 0.658 49 V HN 0.351 nan 8.190 nan 0.000 0.452 50 I N 0.279 120.830 120.570 -0.032 0.000 2.208 50 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 50 I C 2.727 178.864 176.117 0.033 0.000 1.097 50 I CA 1.974 63.271 61.300 -0.005 0.000 1.363 50 I CB -0.411 37.607 38.000 0.029 0.000 1.051 50 I HN 0.384 nan 8.210 nan 0.000 0.413 51 S N 0.963 116.700 115.700 0.060 0.000 2.355 51 S HA -0.114 4.356 4.470 -0.000 0.000 0.222 51 S C 2.070 176.718 174.600 0.080 0.000 1.031 51 S CA 1.127 59.382 58.200 0.092 0.000 0.993 51 S CB -0.256 63.022 63.200 0.130 0.000 0.859 51 S HN 0.337 nan 8.310 nan 0.000 0.453 52 L N 0.904 122.162 121.223 0.060 0.000 2.046 52 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 52 L C 2.712 179.593 176.870 0.019 0.000 1.077 52 L CA 1.557 56.419 54.840 0.037 0.000 0.747 52 L CB -0.469 41.605 42.059 0.025 0.000 0.896 52 L HN 0.415 nan 8.230 nan 0.000 0.432 53 E N -0.514 119.693 120.200 0.011 0.000 2.216 53 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 53 E C 2.296 178.903 176.600 0.013 0.000 0.988 53 E CA 1.179 57.582 56.400 0.004 0.000 0.834 53 E CB 0.042 29.736 29.700 -0.010 0.000 0.772 53 E HN 0.508 nan 8.360 nan 0.000 0.479 54 S N 0.224 115.937 115.700 0.022 0.000 2.383 54 S HA -0.078 4.391 4.470 -0.000 0.000 0.227 54 S C 1.881 176.495 174.600 0.023 0.000 1.026 54 S CA 0.861 59.077 58.200 0.026 0.000 0.981 54 S CB -0.574 62.648 63.200 0.035 0.000 0.818 54 S HN 0.338 nan 8.310 nan 0.000 0.472 55 G N 1.313 110.124 108.800 0.020 0.000 2.283 55 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.280 55 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.280 55 G C -0.342 174.562 174.900 0.006 0.000 1.029 55 G CA 0.575 45.677 45.100 0.004 0.000 0.840 55 G HN 0.827 nan 8.290 nan 0.000 0.505 56 D N -1.205 119.210 120.400 0.025 0.000 2.391 56 D HA 0.737 5.377 4.640 -0.000 0.000 0.245 56 D C 1.230 177.563 176.300 0.056 0.000 1.069 56 D CA 0.381 54.400 54.000 0.031 0.000 0.831 56 D CB 1.039 41.858 40.800 0.033 0.000 1.204 56 D HN 0.294 nan 8.370 nan 0.000 0.503 57 A N 2.865 125.708 122.820 0.039 0.000 1.883 57 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 57 A C 2.100 179.744 177.584 0.099 0.000 1.186 57 A CA 2.000 54.075 52.037 0.063 0.000 0.624 57 A CB -0.804 18.215 19.000 0.031 0.000 0.822 57 A HN 0.538 nan 8.150 nan 0.000 0.444 58 S N -0.691 115.044 115.700 0.059 0.000 2.368 58 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 58 S C 1.928 176.555 174.600 0.044 0.000 1.029 58 S CA 1.261 59.487 58.200 0.044 0.000 0.988 58 S CB -0.523 62.690 63.200 0.022 0.000 0.838 58 S HN 0.458 nan 8.310 nan 0.000 0.462 59 I N 0.851 121.453 120.570 0.052 0.000 2.163 59 I HA -0.206 3.964 4.170 -0.000 0.000 0.243 59 I C 2.459 178.615 176.117 0.063 0.000 1.085 59 I CA 1.942 63.271 61.300 0.049 0.000 1.347 59 I CB -0.494 37.536 38.000 0.051 0.000 1.044 59 I HN 0.499 nan 8.210 nan 0.000 0.408 60 H N 1.099 120.175 119.070 0.010 0.000 2.319 60 H HA -0.223 4.333 4.556 -0.000 0.000 0.299 60 H C 1.810 177.143 175.328 0.008 0.000 1.092 60 H CA 2.253 58.309 56.048 0.012 0.000 1.302 60 H CB -0.125 29.643 29.762 0.010 0.000 1.373 60 H HN 0.241 nan 8.280 nan 0.000 0.497 61 D N -0.607 119.776 120.400 -0.029 0.000 2.123 61 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 61 D C 2.065 178.297 176.300 -0.114 0.000 0.992 61 D CA 1.887 55.838 54.000 -0.081 0.000 0.833 61 D CB -0.548 40.262 40.800 0.018 0.000 0.954 61 D HN 0.479 nan 8.370 nan 0.000 0.455 62 T N 0.164 114.675 114.554 -0.072 0.000 2.857 62 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 62 T C 2.241 176.892 174.700 -0.082 0.000 1.048 62 T CA 0.365 62.426 62.100 -0.066 0.000 1.139 62 T CB -0.114 68.729 68.868 -0.041 0.000 0.874 62 T HN -0.026 nan 8.240 nan 0.000 0.455 63 V N 1.637 121.499 119.914 -0.087 0.000 2.358 63 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 63 V C 2.578 178.605 176.094 -0.111 0.000 1.047 63 V CA 1.735 63.993 62.300 -0.069 0.000 1.035 63 V CB -0.512 31.297 31.823 -0.023 0.000 0.658 63 V HN 0.553 nan 8.190 nan 0.000 0.452 64 E N 0.665 120.732 120.200 -0.221 0.000 2.051 64 E HA -0.305 4.045 4.350 -0.000 0.000 0.192 64 E C 2.063 178.592 176.600 -0.118 0.000 0.991 64 E CA 1.875 58.154 56.400 -0.202 0.000 0.799 64 E CB -0.212 29.294 29.700 -0.323 0.000 0.748 64 E HN 0.694 nan 8.360 nan 0.000 0.449 65 N N 0.251 118.884 118.700 -0.112 0.000 2.104 65 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 65 N C 2.149 177.603 175.510 -0.094 0.000 1.024 65 N CA 1.197 54.193 53.050 -0.090 0.000 0.853 65 N CB -0.166 38.272 38.487 -0.081 0.000 1.008 65 N HN 0.241 nan 8.380 nan 0.000 0.424 66 L N 0.111 121.279 121.223 -0.091 0.000 1.994 66 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 66 L C 1.973 178.801 176.870 -0.070 0.000 1.071 66 L CA 1.276 56.059 54.840 -0.095 0.000 0.745 66 L CB -0.284 41.716 42.059 -0.099 0.000 0.892 66 L HN 0.276 nan 8.230 nan 0.000 0.431 67 I N -0.153 120.399 120.570 -0.030 0.000 2.286 67 I HA -0.325 3.845 4.170 -0.000 0.000 0.248 67 I C 2.354 178.448 176.117 -0.038 0.000 1.115 67 I CA 1.383 62.686 61.300 0.004 0.000 1.392 67 I CB -0.180 37.838 38.000 0.031 0.000 1.065 67 I HN 0.286 nan 8.210 nan 0.000 0.418 68 I N -0.252 120.281 120.570 -0.062 0.000 2.226 68 I HA -0.287 3.882 4.170 -0.000 0.000 0.245 68 I C 2.362 178.406 176.117 -0.121 0.000 1.100 68 I CA 0.995 62.251 61.300 -0.074 0.000 1.374 68 I CB -0.264 37.696 38.000 -0.067 0.000 1.057 68 I HN 0.178 nan 8.210 nan 0.000 0.413 69 L N 0.853 121.981 121.223 -0.158 0.000 2.012 69 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 69 L C 2.686 179.326 176.870 -0.383 0.000 1.073 69 L CA 2.297 56.988 54.840 -0.249 0.000 0.748 69 L CB -1.450 40.456 42.059 -0.256 0.000 0.891 69 L HN 0.237 nan 8.230 nan 0.000 0.431 70 A N -0.703 121.909 122.820 -0.346 0.000 1.873 70 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 70 A C 2.066 179.507 177.584 -0.238 0.000 1.186 70 A CA 1.560 53.323 52.037 -0.456 0.000 0.616 70 A CB -0.588 18.368 19.000 -0.074 0.000 0.823 70 A HN 0.496 nan 8.150 nan 0.000 0.442 71 N N 0.889 119.529 118.700 -0.100 0.000 2.205 71 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 71 N C 1.113 176.586 175.510 -0.062 0.000 1.015 71 N CA 1.337 54.364 53.050 -0.039 0.000 0.862 71 N CB -0.603 37.878 38.487 -0.011 0.000 0.986 71 N HN 0.438 nan 8.380 nan 0.000 0.429 72 N N 0.211 118.839 118.700 -0.120 0.000 2.443 72 N HA -0.026 4.714 4.740 -0.000 0.000 0.184 72 N C 0.881 176.318 175.510 -0.122 0.000 1.037 72 N CA 0.645 53.626 53.050 -0.115 0.000 0.896 72 N CB -0.061 38.339 38.487 -0.145 0.000 0.959 72 N HN 0.118 nan 8.380 nan 0.000 0.442 73 S N -0.730 114.856 115.700 -0.190 0.000 2.539 73 S HA 0.312 4.782 4.470 -0.000 0.000 0.221 73 S C 0.793 175.490 174.600 0.161 0.000 0.987 73 S CA -0.209 57.912 58.200 -0.133 0.000 0.929 73 S CB 0.885 63.688 63.200 -0.661 0.000 0.832 73 S HN 0.092 nan 8.310 nan 0.000 0.492 74 L N -0.257 121.045 121.223 0.132 0.000 2.664 74 L HA 0.550 4.889 4.340 -0.000 0.000 0.253 74 L C 0.820 177.768 176.870 0.130 0.000 1.293 74 L CA -0.730 54.233 54.840 0.206 0.000 1.280 74 L CB 0.088 42.270 42.059 0.206 0.000 1.993 74 L HN 0.233 nan 8.230 nan 0.000 0.577 82 E N 0.506 120.720 120.200 0.022 0.000 2.227 82 E HA 0.780 5.130 4.350 -0.000 0.000 0.268 82 E C -1.196 175.408 176.600 0.007 0.000 0.907 82 E CA -0.729 55.679 56.400 0.015 0.000 0.786 82 E CB 2.377 32.092 29.700 0.024 0.000 1.191 82 E HN 0.342 nan 8.360 nan 0.000 0.411 83 S N -0.222 115.477 115.700 -0.002 0.000 2.569 83 S HA 0.595 5.065 4.470 -0.000 0.000 0.280 83 S C 0.267 174.856 174.600 -0.019 0.000 1.111 83 S CA 0.227 58.421 58.200 -0.009 0.000 0.887 83 S CB 1.477 64.672 63.200 -0.009 0.000 1.095 83 S HN 0.893 nan 8.310 nan 0.000 0.476 84 G N 1.292 110.078 108.800 -0.022 0.000 2.143 84 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.248 84 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.248 84 G C 0.254 175.132 174.900 -0.036 0.000 0.991 84 G CA 0.151 45.231 45.100 -0.033 0.000 0.689 84 G HN 0.851 nan 8.290 nan 0.000 0.522 85 c N 0.503 119.089 118.600 -0.024 0.000 2.398 85 c HA 0.610 5.180 4.570 -0.000 0.000 0.364 85 c C 1.110 175.186 174.090 -0.023 0.000 1.219 85 c CA -0.860 55.459 56.329 -0.017 0.000 2.312 85 c CB 1.160 43.670 42.510 0.000 0.000 2.428 85 c HN 0.504 nan 8.230 nan 0.000 0.564 86 K N 1.403 121.789 120.400 -0.023 0.000 2.295 86 K HA 0.172 4.492 4.320 -0.000 0.000 0.270 86 K C 0.227 176.793 176.600 -0.056 0.000 1.011 86 K CA 0.201 56.464 56.287 -0.039 0.000 0.953 86 K CB 0.541 33.019 32.500 -0.036 0.000 0.956 86 K HN 0.668 nan 8.250 nan 0.000 0.477 87 E N 0.671 120.825 120.200 -0.077 0.000 2.374 87 E HA -0.011 4.339 4.350 -0.000 0.000 0.260 87 E C 0.800 177.296 176.600 -0.173 0.000 1.101 87 E CA -0.647 55.690 56.400 -0.106 0.000 0.907 87 E CB 0.646 30.284 29.700 -0.103 0.000 1.014 87 E HN 0.608 nan 8.360 nan 0.000 0.427 88 c N 1.583 120.055 118.600 -0.214 0.000 2.413 88 c HA -0.127 4.443 4.570 -0.000 0.000 0.277 88 c C 1.886 175.564 174.090 -0.688 0.000 1.265 88 c CA 0.727 56.859 56.329 -0.329 0.000 1.752 88 c CB -0.916 41.437 42.510 -0.261 0.000 1.998 88 c HN 0.779 nan 8.230 nan 0.000 0.489 89 E N 0.474 120.253 120.200 -0.701 0.000 2.502 89 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 89 E C 1.735 178.081 176.600 -0.425 0.000 1.062 89 E CA 0.301 56.144 56.400 -0.929 0.000 0.867 89 E CB -0.259 29.168 29.700 -0.456 0.000 0.888 89 E HN 0.636 nan 8.360 nan 0.000 0.510 90 E N -0.075 119.960 120.200 -0.275 0.000 2.478 90 E HA 0.060 4.410 4.350 -0.000 0.000 0.194 90 E C 0.034 176.595 176.600 -0.064 0.000 1.045 90 E CA -0.036 56.292 56.400 -0.120 0.000 0.868 90 E CB 0.292 29.940 29.700 -0.087 0.000 0.885 90 E HN 0.234 nan 8.360 nan 0.000 0.505 91 L N 1.349 122.519 121.223 -0.088 0.000 2.421 91 L HA 0.185 4.525 4.340 -0.000 0.000 0.263 91 L C 0.651 177.617 176.870 0.159 0.000 1.122 91 L CA -0.450 54.409 54.840 0.031 0.000 0.804 91 L CB 0.697 42.766 42.059 0.017 0.000 1.150 91 L HN 0.007 nan 8.230 nan 0.000 0.457 92 E N 1.238 121.509 120.200 0.118 0.000 2.413 92 E HA -0.000 4.350 4.350 -0.000 0.000 0.263 92 E C -0.745 175.935 176.600 0.132 0.000 1.015 92 E CA -0.124 56.344 56.400 0.114 0.000 0.916 92 E CB 0.602 30.349 29.700 0.080 0.000 0.947 92 E HN 0.428 nan 8.360 nan 0.000 0.440 93 E N 3.541 123.783 120.200 0.071 0.000 2.200 93 E HA 0.230 4.580 4.350 -0.000 0.000 0.283 93 E C -0.585 176.015 176.600 0.001 0.000 1.015 93 E CA -0.230 56.151 56.400 -0.032 0.000 0.819 93 E CB 1.341 30.960 29.700 -0.136 0.000 1.081 93 E HN 0.307 nan 8.360 nan 0.000 0.397 94 K N 1.806 122.218 120.400 0.019 0.000 2.433 94 K HA 0.264 4.584 4.320 -0.000 0.000 0.252 94 K C -0.342 176.287 176.600 0.049 0.000 1.015 94 K CA -1.105 55.219 56.287 0.062 0.000 0.860 94 K CB 1.248 33.823 32.500 0.126 0.000 1.359 94 K HN 0.475 nan 8.250 nan 0.000 0.452 95 N N -0.067 118.670 118.700 0.062 0.000 2.347 95 N HA 0.045 4.785 4.740 -0.000 0.000 0.253 95 N C 0.940 176.513 175.510 0.105 0.000 1.274 95 N CA -0.310 52.770 53.050 0.050 0.000 0.941 95 N CB 0.374 38.888 38.487 0.044 0.000 1.200 95 N HN 0.430 nan 8.380 nan 0.000 0.514 96 I N -0.887 119.732 120.570 0.081 0.000 2.286 96 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 96 I C 2.152 178.388 176.117 0.198 0.000 1.115 96 I CA 1.427 62.808 61.300 0.135 0.000 1.392 96 I CB -1.129 36.913 38.000 0.069 0.000 1.065 96 I HN 0.750 nan 8.210 nan 0.000 0.418 97 K N 1.628 122.103 120.400 0.125 0.000 2.044 97 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 97 K C 1.969 178.643 176.600 0.123 0.000 1.049 97 K CA 1.887 58.236 56.287 0.103 0.000 0.927 97 K CB -0.047 32.492 32.500 0.065 0.000 0.713 97 K HN 0.326 nan 8.250 nan 0.000 0.443 98 E N -0.711 119.576 120.200 0.145 0.000 2.152 98 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 98 E C 1.797 178.521 176.600 0.207 0.000 0.983 98 E CA 0.936 57.422 56.400 0.145 0.000 0.818 98 E CB -0.170 29.612 29.700 0.136 0.000 0.758 98 E HN 0.341 nan 8.360 nan 0.000 0.467 99 F N 1.429 121.457 119.950 0.130 0.000 2.075 99 F HA -0.168 4.359 4.527 0.000 0.000 0.297 99 F C 1.825 177.793 175.800 0.280 0.000 1.113 99 F CA 1.357 59.489 58.000 0.221 0.000 1.218 99 F CB -0.102 39.004 39.000 0.176 0.000 0.984 99 F HN -0.096 nan 8.300 nan 0.000 0.472 100 L N -0.078 121.293 121.223 0.247 0.000 2.093 100 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 100 L C 2.521 179.350 176.870 -0.067 0.000 1.085 100 L CA 1.437 56.331 54.840 0.090 0.000 0.755 100 L CB -0.834 41.319 42.059 0.157 0.000 0.904 100 L HN 0.239 nan 8.230 nan 0.000 0.435 101 Q N 0.127 119.888 119.800 -0.064 0.000 2.061 101 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 101 Q C 2.271 178.058 176.000 -0.354 0.000 0.984 101 Q CA 2.307 57.987 55.803 -0.205 0.000 0.846 101 Q CB -0.198 28.464 28.738 -0.126 0.000 0.902 101 Q HN 0.301 nan 8.270 nan 0.000 0.421 102 S N -0.455 115.160 115.700 -0.141 0.000 2.402 102 S HA -0.046 4.424 4.470 -0.000 0.000 0.229 102 S C 1.483 175.839 174.600 -0.407 0.000 1.021 102 S CA 0.779 58.938 58.200 -0.068 0.000 0.974 102 S CB -0.453 62.868 63.200 0.203 0.000 0.800 102 S HN 0.492 nan 8.310 nan 0.000 0.484 103 F N 1.700 121.155 119.950 -0.826 0.000 2.075 103 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 103 F C 2.253 177.668 175.800 -0.642 0.000 1.113 103 F CA 0.885 58.186 58.000 -1.164 0.000 1.218 103 F CB -0.128 38.358 39.000 -0.857 0.000 0.984 103 F HN -0.022 nan 8.300 nan 0.000 0.472 104 V N 0.104 119.884 119.914 -0.223 0.000 2.324 104 V HA -0.397 3.723 4.120 -0.000 0.000 0.250 104 V C 1.972 177.988 176.094 -0.129 0.000 1.060 104 V CA 2.482 64.657 62.300 -0.209 0.000 1.042 104 V CB -1.065 30.605 31.823 -0.254 0.000 0.650 104 V HN 0.454 nan 8.190 nan 0.000 0.450 105 H N -1.110 117.890 119.070 -0.116 0.000 2.353 105 H HA -0.179 4.377 4.556 -0.000 0.000 0.298 105 H C 2.291 177.557 175.328 -0.103 0.000 1.103 105 H CA 1.945 57.936 56.048 -0.095 0.000 1.293 105 H CB 0.110 29.828 29.762 -0.074 0.000 1.372 105 H HN 0.376 nan 8.280 nan 0.000 0.501 106 I N -0.052 120.488 120.570 -0.049 0.000 2.585 106 I HA -0.170 4.000 4.170 -0.000 0.000 0.254 106 I C 1.844 177.947 176.117 -0.023 0.000 1.129 106 I CA 0.416 61.693 61.300 -0.040 0.000 1.455 106 I CB 0.084 37.989 38.000 -0.159 0.000 1.111 106 I HN 0.063 nan 8.210 nan 0.000 0.433 107 V N 1.443 121.305 119.914 -0.087 0.000 2.324 107 V HA -0.349 3.771 4.120 -0.000 0.000 0.250 107 V C 2.377 178.437 176.094 -0.057 0.000 1.060 107 V CA 2.104 64.333 62.300 -0.118 0.000 1.042 107 V CB -0.831 30.990 31.823 -0.004 0.000 0.650 107 V HN 0.538 nan 8.190 nan 0.000 0.450 108 Q N -1.034 118.760 119.800 -0.009 0.000 2.170 108 Q HA -0.183 4.157 4.340 -0.000 0.000 0.203 108 Q C 2.242 178.231 176.000 -0.018 0.000 0.976 108 Q CA 1.535 57.343 55.803 0.008 0.000 0.858 108 Q CB -0.277 28.480 28.738 0.032 0.000 0.907 108 Q HN 0.589 nan 8.270 nan 0.000 0.433 109 M N -0.512 119.071 119.600 -0.028 0.000 2.202 109 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 109 M C 1.458 177.642 176.300 -0.192 0.000 1.063 109 M CA 1.525 56.766 55.300 -0.099 0.000 1.097 109 M CB -0.145 32.387 32.600 -0.113 0.000 1.382 109 M HN 0.147 nan 8.290 nan 0.000 0.413 110 F N 0.196 119.910 119.950 -0.393 0.000 2.367 110 F HA 0.104 4.631 4.527 -0.000 0.000 0.298 110 F C 0.879 176.460 175.800 -0.366 0.000 1.094 110 F CA 0.161 57.808 58.000 -0.587 0.000 1.409 110 F CB 0.030 38.171 39.000 -1.431 0.000 1.064 110 F HN -0.075 nan 8.300 nan 0.000 0.528 111 I N 1.332 121.885 120.570 -0.028 0.000 2.505 111 I HA -0.030 4.140 4.170 -0.000 0.000 0.287 111 I C 0.711 176.844 176.117 0.026 0.000 1.104 111 I CA 0.781 62.136 61.300 0.091 0.000 1.387 111 I CB 0.039 38.104 38.000 0.107 0.000 1.404 111 I HN 0.302 nan 8.210 nan 0.000 0.528 112 N N 2.502 121.225 118.700 0.038 0.000 2.050 112 N HA -0.065 4.675 4.740 -0.000 0.000 0.293 112 N C 0.321 175.841 175.510 0.016 0.000 1.155 112 N CA 0.135 53.187 53.050 0.003 0.000 0.731 112 N CB 0.796 39.256 38.487 -0.046 0.000 1.741 112 N HN 0.481 nan 8.380 nan 0.000 0.662 113 T N 1.591 116.169 114.554 0.039 0.000 3.400 113 T HA 0.352 4.702 4.350 -0.000 0.000 0.364 113 T C 0.098 174.823 174.700 0.042 0.000 1.636 113 T CA 0.079 62.224 62.100 0.075 0.000 1.211 113 T CB -0.210 68.749 68.868 0.151 0.000 1.180 113 T HN 0.029 nan 8.240 nan 0.000 0.730 114 S N 0.000 115.671 115.700 -0.048 0.000 2.498 114 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 114 S CA 0.000 58.108 58.200 -0.154 0.000 1.107 114 S CB 0.000 63.029 63.200 -0.286 0.000 0.593 114 S HN 0.000 nan 8.310 nan 0.000 0.517