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 3q20_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVKHIAKQT TKTLISYLTY QAVRTVIGQL AETDPPRSLW LHQFTSQESI DATA SEQUENCE QDGERYLEAL FREQPDLGFR ILTVREHLAE MVADYLPEML RAGIQQANLQ DATA SEQUENCE QRAQQLERMT QVSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 D N 1.689 122.109 120.400 0.032 0.000 2.483 2 D HA 0.389 5.036 4.640 0.011 0.000 0.220 2 D C 0.704 177.051 176.300 0.080 0.000 1.173 2 D CA -0.106 53.923 54.000 0.050 0.000 0.964 2 D CB 1.071 41.895 40.800 0.041 0.000 1.046 2 D HN 0.496 nan 8.370 nan 0.000 0.517 3 V N 4.193 124.138 119.914 0.052 0.000 2.427 3 V HA -0.199 3.928 4.120 0.011 0.000 0.248 3 V C 2.516 178.638 176.094 0.047 0.000 1.051 3 V CA 1.478 63.805 62.300 0.044 0.000 1.048 3 V CB -0.389 31.450 31.823 0.026 0.000 0.666 3 V HN 0.494 nan 8.190 nan 0.000 0.456 4 K N 0.061 120.493 120.400 0.054 0.000 2.032 4 K HA -0.293 4.034 4.320 0.011 0.000 0.209 4 K C 2.260 178.899 176.600 0.064 0.000 1.048 4 K CA 2.199 58.515 56.287 0.049 0.000 0.927 4 K CB -0.343 32.185 32.500 0.047 0.000 0.712 4 K HN 0.648 nan 8.250 nan 0.000 0.441 5 H N 0.494 119.568 119.070 0.006 0.000 2.319 5 H HA -0.116 4.443 4.556 0.006 0.000 0.299 5 H C 1.806 177.138 175.328 0.007 0.000 1.092 5 H CA 2.533 58.585 56.048 0.007 0.000 1.302 5 H CB -0.156 29.610 29.762 0.006 0.000 1.373 5 H HN 0.242 nan 8.280 nan 0.000 0.497 6 I N 0.230 120.793 120.570 -0.012 0.000 2.252 6 I HA -0.212 3.965 4.170 0.011 0.000 0.245 6 I C 2.807 178.872 176.117 -0.087 0.000 1.102 6 I CA 0.979 62.235 61.300 -0.073 0.000 1.385 6 I CB -0.545 37.473 38.000 0.030 0.000 1.064 6 I HN 0.452 nan 8.210 nan 0.000 0.414 7 A N 0.932 123.727 122.820 -0.043 0.000 1.902 7 A HA -0.219 4.108 4.320 0.011 0.000 0.217 7 A C 2.350 179.903 177.584 -0.051 0.000 1.181 7 A CA 1.651 53.667 52.037 -0.034 0.000 0.623 7 A CB -0.453 18.540 19.000 -0.012 0.000 0.818 7 A HN 0.310 nan 8.150 nan 0.000 0.443 8 K N -0.853 119.506 120.400 -0.068 0.000 2.026 8 K HA -0.150 4.177 4.320 0.011 0.000 0.208 8 K C 2.307 178.847 176.600 -0.100 0.000 1.048 8 K CA 1.434 57.680 56.287 -0.069 0.000 0.929 8 K CB -0.170 32.296 32.500 -0.057 0.000 0.713 8 K HN 0.385 nan 8.250 nan 0.000 0.439 9 Q N 0.102 119.788 119.800 -0.190 0.000 2.119 9 Q HA -0.086 4.260 4.340 0.011 0.000 0.201 9 Q C 2.124 178.068 176.000 -0.093 0.000 0.972 9 Q CA 1.466 57.163 55.803 -0.178 0.000 0.847 9 Q CB -0.497 28.055 28.738 -0.309 0.000 0.903 9 Q HN 0.325 nan 8.270 nan 0.000 0.433 10 T N 0.737 115.242 114.554 -0.082 0.000 2.746 10 T HA -0.107 4.250 4.350 0.011 0.000 0.267 10 T C 1.877 176.563 174.700 -0.024 0.000 1.039 10 T CA 1.818 63.892 62.100 -0.044 0.000 1.142 10 T CB -0.320 68.525 68.868 -0.038 0.000 0.866 10 T HN 0.330 nan 8.240 nan 0.000 0.444 11 T N 1.667 116.206 114.554 -0.024 0.000 2.746 11 T HA -0.094 4.263 4.350 0.011 0.000 0.267 11 T C 1.959 176.661 174.700 0.004 0.000 1.039 11 T CA 1.282 63.377 62.100 -0.007 0.000 1.142 11 T CB -0.179 68.684 68.868 -0.007 0.000 0.866 11 T HN 0.403 nan 8.240 nan 0.000 0.444 12 K N 0.476 120.873 120.400 -0.005 0.000 2.026 12 K HA -0.143 4.184 4.320 0.011 0.000 0.208 12 K C 2.343 178.960 176.600 0.028 0.000 1.048 12 K CA 1.598 57.890 56.287 0.008 0.000 0.929 12 K CB -0.305 32.193 32.500 -0.003 0.000 0.713 12 K HN 0.227 nan 8.250 nan 0.000 0.439 13 T N 1.958 116.526 114.554 0.023 0.000 2.684 13 T HA -0.156 4.200 4.350 0.011 0.000 0.267 13 T C 1.798 176.547 174.700 0.083 0.000 1.036 13 T CA 1.359 63.488 62.100 0.048 0.000 1.148 13 T CB -0.158 68.722 68.868 0.019 0.000 0.863 13 T HN 0.171 nan 8.240 nan 0.000 0.436 14 L N 0.054 121.311 121.223 0.057 0.000 2.017 14 L HA -0.063 4.283 4.340 0.011 0.000 0.208 14 L C 2.448 179.386 176.870 0.114 0.000 1.073 14 L CA 1.355 56.245 54.840 0.082 0.000 0.745 14 L CB -0.401 41.684 42.059 0.043 0.000 0.894 14 L HN 0.287 nan 8.230 nan 0.000 0.432 15 I N -1.461 119.149 120.570 0.067 0.000 2.226 15 I HA -0.308 3.869 4.170 0.011 0.000 0.245 15 I C 2.762 178.893 176.117 0.023 0.000 1.100 15 I CA 1.108 62.433 61.300 0.042 0.000 1.374 15 I CB -0.228 37.787 38.000 0.025 0.000 1.057 15 I HN 0.180 nan 8.210 nan 0.000 0.413 16 S N -0.134 115.594 115.700 0.047 0.000 2.356 16 S HA -0.260 4.216 4.470 0.011 0.000 0.223 16 S C 2.112 176.757 174.600 0.075 0.000 1.032 16 S CA 1.423 59.640 58.200 0.029 0.000 1.005 16 S CB -0.384 62.884 63.200 0.114 0.000 0.867 16 S HN 0.474 nan 8.310 nan 0.000 0.449 17 Y N 1.872 122.211 120.300 0.064 0.000 2.128 17 Y HA -0.092 4.464 4.550 0.010 0.000 0.284 17 Y C 1.927 177.855 175.900 0.046 0.000 1.154 17 Y CA 1.756 59.909 58.100 0.087 0.000 1.149 17 Y CB -0.406 38.084 38.460 0.049 0.000 0.976 17 Y HN 0.230 nan 8.280 nan 0.000 0.505 18 L N -1.028 120.219 121.223 0.040 0.000 2.141 18 L HA -0.227 4.120 4.340 0.011 0.000 0.209 18 L C 2.297 179.089 176.870 -0.130 0.000 1.094 18 L CA 1.624 56.440 54.840 -0.040 0.000 0.763 18 L CB -0.924 41.167 42.059 0.053 0.000 0.908 18 L HN 0.219 nan 8.230 nan 0.000 0.437 19 T N -1.070 113.380 114.554 -0.173 0.000 2.635 19 T HA -0.240 4.117 4.350 0.011 0.000 0.267 19 T C 1.713 176.177 174.700 -0.393 0.000 1.040 19 T CA 1.690 63.615 62.100 -0.290 0.000 1.156 19 T CB -0.397 68.224 68.868 -0.412 0.000 0.863 19 T HN 0.201 nan 8.240 nan 0.000 0.430 20 Y N 1.632 121.762 120.300 -0.284 0.000 2.293 20 Y HA -0.038 4.518 4.550 0.011 0.000 0.291 20 Y C 2.827 178.530 175.900 -0.329 0.000 1.137 20 Y CA 0.428 58.312 58.100 -0.359 0.000 1.202 20 Y CB -0.504 37.729 38.460 -0.378 0.000 0.990 20 Y HN 0.136 nan 8.280 nan 0.000 0.537 21 Q N -0.274 119.368 119.800 -0.264 0.000 2.124 21 Q HA -0.130 4.217 4.340 0.011 0.000 0.202 21 Q C 2.585 178.531 176.000 -0.091 0.000 0.977 21 Q CA 1.303 56.981 55.803 -0.208 0.000 0.850 21 Q CB -0.714 27.882 28.738 -0.237 0.000 0.901 21 Q HN 0.506 nan 8.270 nan 0.000 0.429 22 A N 0.395 123.164 122.820 -0.085 0.000 1.902 22 A HA -0.141 4.186 4.320 0.011 0.000 0.217 22 A C 2.450 180.026 177.584 -0.013 0.000 1.181 22 A CA 1.623 53.641 52.037 -0.032 0.000 0.623 22 A CB -0.753 18.229 19.000 -0.029 0.000 0.818 22 A HN 0.210 nan 8.150 nan 0.000 0.443 23 V N 0.132 120.024 119.914 -0.038 0.000 2.332 23 V HA -0.322 3.804 4.120 0.011 0.000 0.248 23 V C 2.651 178.768 176.094 0.039 0.000 1.055 23 V CA 2.386 64.696 62.300 0.016 0.000 1.038 23 V CB -0.877 30.938 31.823 -0.012 0.000 0.651 23 V HN 0.538 nan 8.190 nan 0.000 0.450 24 R N -0.380 120.127 120.500 0.013 0.000 2.081 24 R HA -0.143 4.203 4.340 0.011 0.000 0.235 24 R C 2.428 178.750 176.300 0.036 0.000 1.131 24 R CA 1.934 58.051 56.100 0.029 0.000 0.960 24 R CB -0.769 29.531 30.300 0.001 0.000 0.856 24 R HN 0.513 nan 8.270 nan 0.000 0.436 25 T N 0.720 115.290 114.554 0.026 0.000 2.708 25 T HA -0.102 4.255 4.350 0.011 0.000 0.266 25 T C 1.986 176.713 174.700 0.045 0.000 1.037 25 T CA 1.395 63.516 62.100 0.035 0.000 1.146 25 T CB -0.150 68.741 68.868 0.037 0.000 0.865 25 T HN 0.006 nan 8.240 nan 0.000 0.435 26 V N 1.286 121.231 119.914 0.051 0.000 2.427 26 V HA -0.093 4.034 4.120 0.011 0.000 0.248 26 V C 2.364 178.500 176.094 0.071 0.000 1.051 26 V CA 1.183 63.519 62.300 0.060 0.000 1.048 26 V CB -0.661 31.201 31.823 0.065 0.000 0.666 26 V HN 0.484 nan 8.190 nan 0.000 0.456 27 I N 1.002 121.622 120.570 0.083 0.000 2.194 27 I HA -0.238 3.939 4.170 0.011 0.000 0.246 27 I C 2.534 178.689 176.117 0.063 0.000 1.093 27 I CA 1.897 63.253 61.300 0.093 0.000 1.355 27 I CB -0.830 37.240 38.000 0.117 0.000 1.046 27 I HN 0.420 nan 8.210 nan 0.000 0.413 28 G N -0.368 108.461 108.800 0.049 0.000 2.394 28 G HA2 -0.205 3.762 3.960 0.011 0.000 0.215 28 G HA3 -0.205 3.762 3.960 0.011 0.000 0.215 28 G C 1.562 176.481 174.900 0.032 0.000 1.165 28 G CA 0.256 45.376 45.100 0.034 0.000 0.784 28 G HN 0.393 nan 8.290 nan 0.000 0.535 29 Q N -0.273 119.548 119.800 0.036 0.000 2.084 29 Q HA 0.069 4.416 4.340 0.011 0.000 0.202 29 Q C 2.589 178.608 176.000 0.031 0.000 0.978 29 Q CA 0.772 56.594 55.803 0.032 0.000 0.844 29 Q CB -0.230 28.528 28.738 0.034 0.000 0.898 29 Q HN 0.416 nan 8.270 nan 0.000 0.426 30 L N 0.100 121.347 121.223 0.041 0.000 2.201 30 L HA -0.147 4.200 4.340 0.011 0.000 0.212 30 L C 2.433 179.324 176.870 0.035 0.000 1.105 30 L CA 0.638 55.503 54.840 0.042 0.000 0.775 30 L CB -0.503 41.593 42.059 0.062 0.000 0.913 30 L HN 0.218 nan 8.230 nan 0.000 0.440 31 A N 0.179 123.018 122.820 0.032 0.000 1.940 31 A HA -0.225 4.102 4.320 0.011 0.000 0.219 31 A C 2.159 179.753 177.584 0.016 0.000 1.176 31 A CA 1.735 53.785 52.037 0.021 0.000 0.631 31 A CB -0.332 18.677 19.000 0.015 0.000 0.814 31 A HN 0.490 nan 8.150 nan 0.000 0.446 32 E N -1.050 119.159 120.200 0.016 0.000 2.158 32 E HA -0.092 4.265 4.350 0.011 0.000 0.191 32 E C 2.012 178.619 176.600 0.011 0.000 0.982 32 E CA 1.510 57.918 56.400 0.012 0.000 0.823 32 E CB -0.129 29.578 29.700 0.012 0.000 0.766 32 E HN 0.831 nan 8.360 nan 0.000 0.468 33 T N -2.597 111.965 114.554 0.013 0.000 2.969 33 T HA 0.041 4.398 4.350 0.011 0.000 0.250 33 T C 0.414 175.120 174.700 0.010 0.000 1.021 33 T CA 0.018 62.124 62.100 0.010 0.000 1.003 33 T CB 0.602 69.476 68.868 0.010 0.000 1.040 33 T HN -0.124 nan 8.240 nan 0.000 0.492 34 D N 1.099 121.508 120.400 0.015 0.000 2.826 34 D HA 0.300 4.946 4.640 0.011 0.000 0.239 34 D C -2.555 173.760 176.300 0.025 0.000 1.329 34 D CA -1.446 52.563 54.000 0.015 0.000 0.854 34 D CB 1.380 42.186 40.800 0.010 0.000 1.494 34 D HN -0.077 nan 8.370 nan 0.000 0.540 35 P HA -0.044 nan 4.420 nan 0.000 0.215 35 P C -1.468 175.859 177.300 0.046 0.000 1.153 35 P CA 0.896 64.014 63.100 0.030 0.000 0.853 35 P CB -0.345 31.367 31.700 0.020 0.000 0.788 36 P HA -0.110 nan 4.420 nan 0.000 0.218 36 P C 1.450 178.813 177.300 0.105 0.000 1.148 36 P CA 1.431 64.569 63.100 0.064 0.000 0.822 36 P CB -0.322 31.402 31.700 0.039 0.000 0.784 37 R N -1.066 119.484 120.500 0.084 0.000 2.153 37 R HA 0.041 4.388 4.340 0.011 0.000 0.218 37 R C 2.398 178.818 176.300 0.201 0.000 1.072 37 R CA 0.764 56.940 56.100 0.126 0.000 0.990 37 R CB -0.782 29.543 30.300 0.041 0.000 0.889 37 R HN 0.170 nan 8.270 nan 0.000 0.452 38 S N 1.553 117.337 115.700 0.140 0.000 2.359 38 S HA -0.167 4.310 4.470 0.011 0.000 0.223 38 S C 1.849 176.552 174.600 0.172 0.000 1.039 38 S CA 1.447 59.728 58.200 0.135 0.000 1.042 38 S CB -0.212 63.033 63.200 0.075 0.000 0.915 38 S HN 0.212 nan 8.310 nan 0.000 0.439 39 L N 0.286 121.602 121.223 0.154 0.000 2.046 39 L HA -0.025 4.322 4.340 0.011 0.000 0.208 39 L C 1.868 178.863 176.870 0.208 0.000 1.077 39 L CA 1.879 56.810 54.840 0.153 0.000 0.747 39 L CB -0.826 41.302 42.059 0.114 0.000 0.896 39 L HN 0.579 nan 8.230 nan 0.000 0.432 40 W N -0.142 121.209 121.300 0.085 0.000 2.333 40 W HA -0.261 4.405 4.660 0.010 0.000 0.316 40 W C 2.324 178.924 176.519 0.136 0.000 1.215 40 W CA 2.075 59.472 57.345 0.087 0.000 1.278 40 W CB -0.412 29.068 29.460 0.034 0.000 1.154 40 W HN 0.275 nan 8.180 nan 0.000 0.486 41 L N 0.286 121.698 121.223 0.315 0.000 2.083 41 L HA -0.233 4.114 4.340 0.011 0.000 0.209 41 L C 2.743 179.666 176.870 0.089 0.000 1.083 41 L CA 2.525 57.469 54.840 0.173 0.000 0.752 41 L CB -1.538 40.710 42.059 0.315 0.000 0.899 41 L HN 0.235 nan 8.230 nan 0.000 0.433 42 H N -0.726 118.361 119.070 0.028 0.000 2.293 42 H HA -0.178 4.385 4.556 0.012 0.000 0.300 42 H C 2.106 177.398 175.328 -0.060 0.000 1.082 42 H CA 2.263 58.310 56.048 -0.002 0.000 1.308 42 H CB 0.236 30.002 29.762 0.007 0.000 1.375 42 H HN 0.505 nan 8.280 nan 0.000 0.495 43 Q N -0.526 119.254 119.800 -0.032 0.000 2.084 43 Q HA -0.164 4.182 4.340 0.011 0.000 0.202 43 Q C 2.326 178.187 176.000 -0.231 0.000 0.978 43 Q CA 1.572 57.299 55.803 -0.127 0.000 0.844 43 Q CB -0.232 28.451 28.738 -0.091 0.000 0.898 43 Q HN 0.413 nan 8.270 nan 0.000 0.426 44 F N 1.041 120.662 119.950 -0.548 0.000 2.095 44 F HA -0.253 4.280 4.527 0.010 0.000 0.298 44 F C 2.088 177.733 175.800 -0.258 0.000 1.104 44 F CA 1.750 59.411 58.000 -0.565 0.000 1.232 44 F CB -0.193 38.169 39.000 -1.064 0.000 0.987 44 F HN -0.043 nan 8.300 nan 0.000 0.475 45 T N -0.429 114.019 114.554 -0.176 0.000 2.915 45 T HA -0.140 4.217 4.350 0.011 0.000 0.269 45 T C 2.081 176.624 174.700 -0.261 0.000 1.071 45 T CA 1.279 63.312 62.100 -0.112 0.000 1.132 45 T CB -0.361 68.504 68.868 -0.005 0.000 0.878 45 T HN 0.271 nan 8.240 nan 0.000 0.479 46 S N 1.934 117.453 115.700 -0.302 0.000 2.370 46 S HA -0.129 4.347 4.470 0.011 0.000 0.226 46 S C 2.076 176.539 174.600 -0.228 0.000 1.033 46 S CA 1.032 59.070 58.200 -0.269 0.000 1.011 46 S CB -0.243 62.818 63.200 -0.232 0.000 0.852 46 S HN 0.609 nan 8.310 nan 0.000 0.457 47 Q N -0.327 119.324 119.800 -0.249 0.000 2.408 47 Q HA 0.157 4.504 4.340 0.011 0.000 0.205 47 Q C 1.122 176.975 176.000 -0.245 0.000 0.919 47 Q CA 0.511 56.183 55.803 -0.219 0.000 0.932 47 Q CB 0.178 28.796 28.738 -0.201 0.000 1.058 47 Q HN 0.329 nan 8.270 nan 0.000 0.517 48 E N -0.433 119.575 120.200 -0.319 0.000 2.526 48 E HA 0.127 4.483 4.350 0.011 0.000 0.208 48 E C 1.345 177.952 176.600 0.010 0.000 0.997 48 E CA -0.016 56.226 56.400 -0.263 0.000 0.961 48 E CB 0.409 29.672 29.700 -0.729 0.000 1.030 48 E HN -0.038 nan 8.360 nan 0.000 0.483 49 S N -0.285 115.335 115.700 -0.133 0.000 2.461 49 S HA 0.033 4.510 4.470 0.011 0.000 0.228 49 S C 0.639 175.087 174.600 -0.253 0.000 1.005 49 S CA 0.248 58.260 58.200 -0.313 0.000 0.942 49 S CB -0.036 62.845 63.200 -0.531 0.000 0.776 49 S HN 0.178 nan 8.310 nan 0.000 0.514 50 I N 3.362 123.854 120.570 -0.129 0.000 2.280 50 I HA 0.223 4.400 4.170 0.011 0.000 0.287 50 I C 0.098 176.214 176.117 -0.002 0.000 1.121 50 I CA 0.274 61.524 61.300 -0.084 0.000 1.798 50 I CB -0.877 37.075 38.000 -0.080 0.000 1.489 50 I HN 0.300 nan 8.210 nan 0.000 0.805 51 Q N 0.622 120.461 119.800 0.065 0.000 2.791 51 Q HA 0.274 4.621 4.340 0.011 0.000 0.280 51 Q C -1.221 174.911 176.000 0.219 0.000 0.928 51 Q CA -1.103 54.775 55.803 0.126 0.000 0.819 51 Q CB 0.707 29.521 28.738 0.127 0.000 1.552 51 Q HN 0.129 nan 8.270 nan 0.000 0.410 52 D N 0.454 120.948 120.400 0.156 0.000 2.548 52 D HA 0.067 4.714 4.640 0.011 0.000 0.231 52 D C 1.398 177.778 176.300 0.133 0.000 1.142 52 D CA 1.772 55.856 54.000 0.141 0.000 0.866 52 D CB 0.862 41.715 40.800 0.088 0.000 1.190 52 D HN 0.663 nan 8.370 nan 0.000 0.469 53 G N 2.859 111.669 108.800 0.017 0.000 2.469 53 G HA2 -0.289 3.677 3.960 0.011 0.000 0.220 53 G HA3 -0.289 3.677 3.960 0.011 0.000 0.220 53 G C 1.209 176.116 174.900 0.011 0.000 1.136 53 G CA 0.542 45.536 45.100 -0.176 0.000 0.759 53 G HN 0.560 nan 8.290 nan 0.000 0.562 54 E N 0.488 120.716 120.200 0.047 0.000 2.107 54 E HA -0.026 4.331 4.350 0.011 0.000 0.191 54 E C 2.759 179.421 176.600 0.104 0.000 0.982 54 E CA 0.414 56.858 56.400 0.075 0.000 0.809 54 E CB -0.236 29.498 29.700 0.058 0.000 0.756 54 E HN 0.253 nan 8.360 nan 0.000 0.459 55 R N 0.197 120.762 120.500 0.109 0.000 2.092 55 R HA -0.097 4.249 4.340 0.011 0.000 0.231 55 R C 2.289 178.671 176.300 0.137 0.000 1.119 55 R CA 0.813 56.978 56.100 0.109 0.000 0.970 55 R CB -1.021 29.338 30.300 0.098 0.000 0.864 55 R HN 0.329 nan 8.270 nan 0.000 0.440 56 Y N 1.599 121.937 120.300 0.064 0.000 2.128 56 Y HA -0.183 4.373 4.550 0.009 0.000 0.284 56 Y C 2.154 178.118 175.900 0.106 0.000 1.154 56 Y CA 1.556 59.708 58.100 0.087 0.000 1.149 56 Y CB -0.419 38.098 38.460 0.094 0.000 0.976 56 Y HN -0.091 nan 8.280 nan 0.000 0.505 57 L N 0.172 121.487 121.223 0.153 0.000 2.083 57 L HA -0.211 4.136 4.340 0.011 0.000 0.209 57 L C 2.360 179.296 176.870 0.110 0.000 1.083 57 L CA 1.778 56.648 54.840 0.049 0.000 0.752 57 L CB -0.488 41.673 42.059 0.170 0.000 0.899 57 L HN 0.284 nan 8.230 nan 0.000 0.433 58 E N -0.117 120.176 120.200 0.154 0.000 2.110 58 E HA -0.226 4.131 4.350 0.011 0.000 0.193 58 E C 2.292 178.958 176.600 0.109 0.000 0.988 58 E CA 1.159 57.657 56.400 0.163 0.000 0.804 58 E CB -0.184 29.574 29.700 0.096 0.000 0.745 58 E HN 0.512 nan 8.360 nan 0.000 0.458 59 A N 1.033 123.887 122.820 0.056 0.000 1.877 59 A HA -0.175 4.151 4.320 0.011 0.000 0.216 59 A C 2.158 179.813 177.584 0.119 0.000 1.186 59 A CA 1.129 53.229 52.037 0.105 0.000 0.620 59 A CB -0.571 18.484 19.000 0.093 0.000 0.822 59 A HN 0.245 nan 8.150 nan 0.000 0.443 60 L N -1.507 119.666 121.223 -0.082 0.000 2.046 60 L HA -0.067 4.279 4.340 0.011 0.000 0.208 60 L C 2.148 178.843 176.870 -0.293 0.000 1.077 60 L CA 1.864 56.483 54.840 -0.368 0.000 0.747 60 L CB -0.850 40.910 42.059 -0.498 0.000 0.896 60 L HN 0.337 nan 8.230 nan 0.000 0.432 61 F N 0.156 119.995 119.950 -0.185 0.000 2.161 61 F HA -0.170 4.363 4.527 0.011 0.000 0.300 61 F C 2.583 178.299 175.800 -0.141 0.000 1.089 61 F CA 1.411 59.288 58.000 -0.205 0.000 1.282 61 F CB -0.493 38.373 39.000 -0.225 0.000 1.010 61 F HN 0.062 nan 8.300 nan 0.000 0.485 62 R N -0.046 120.507 120.500 0.089 0.000 2.127 62 R HA -0.156 4.191 4.340 0.011 0.000 0.238 62 R C 1.852 178.157 176.300 0.007 0.000 1.134 62 R CA 1.634 57.763 56.100 0.048 0.000 0.975 62 R CB -0.307 30.030 30.300 0.062 0.000 0.865 62 R HN 0.435 nan 8.270 nan 0.000 0.447 63 E N -0.672 119.503 120.200 -0.042 0.000 2.175 63 E HA 0.050 4.406 4.350 0.011 0.000 0.195 63 E C 0.357 176.838 176.600 -0.200 0.000 0.934 63 E CA 0.327 56.682 56.400 -0.075 0.000 0.870 63 E CB 0.569 30.271 29.700 0.003 0.000 0.838 63 E HN 0.076 nan 8.360 nan 0.000 0.474 64 Q N 0.706 120.357 119.800 -0.247 0.000 3.090 64 Q HA 0.180 4.527 4.340 0.011 0.000 0.241 64 Q C -2.187 173.677 176.000 -0.227 0.000 0.958 64 Q CA -1.397 54.225 55.803 -0.302 0.000 0.715 64 Q CB 1.823 30.279 28.738 -0.469 0.000 1.298 64 Q HN 0.135 nan 8.270 nan 0.000 0.468 65 P HA -0.166 nan 4.420 nan 0.000 0.221 65 P C 0.896 178.172 177.300 -0.041 0.000 1.150 65 P CA 1.050 64.101 63.100 -0.080 0.000 0.800 65 P CB 0.303 32.089 31.700 0.142 0.000 0.787 66 D N 0.854 121.298 120.400 0.073 0.000 2.158 66 D HA -0.184 4.463 4.640 0.011 0.000 0.197 66 D C 1.953 178.290 176.300 0.061 0.000 0.995 66 D CA 1.145 55.237 54.000 0.153 0.000 0.846 66 D CB -1.018 39.827 40.800 0.075 0.000 0.941 66 D HN 0.222 nan 8.370 nan 0.000 0.456 67 L N 0.436 121.616 121.223 -0.071 0.000 2.072 67 L HA 0.051 4.398 4.340 0.011 0.000 0.205 67 L C 2.973 179.726 176.870 -0.195 0.000 1.079 67 L CA 1.209 56.002 54.840 -0.079 0.000 0.752 67 L CB -0.863 41.167 42.059 -0.048 0.000 0.906 67 L HN 0.167 nan 8.230 nan 0.000 0.436 68 G N 0.149 108.631 108.800 -0.531 0.000 2.440 68 G HA2 -0.280 3.687 3.960 0.011 0.000 0.218 68 G HA3 -0.280 3.687 3.960 0.011 0.000 0.218 68 G C 1.353 175.923 174.900 -0.550 0.000 1.154 68 G CA 0.617 45.078 45.100 -1.065 0.000 0.767 68 G HN 0.158 nan 8.290 nan 0.000 0.552 69 F N 0.881 120.773 119.950 -0.098 0.000 2.146 69 F HA 0.098 4.631 4.527 0.011 0.000 0.298 69 F C 2.893 178.726 175.800 0.055 0.000 1.096 69 F CA 1.040 59.118 58.000 0.129 0.000 1.275 69 F CB -0.408 38.690 39.000 0.164 0.000 1.008 69 F HN 0.001 nan 8.300 nan 0.000 0.480 70 R N 0.102 120.715 120.500 0.188 0.000 2.096 70 R HA -0.135 4.212 4.340 0.011 0.000 0.235 70 R C 2.213 178.564 176.300 0.086 0.000 1.127 70 R CA 1.562 57.730 56.100 0.113 0.000 0.968 70 R CB -0.593 29.752 30.300 0.074 0.000 0.861 70 R HN 0.295 nan 8.270 nan 0.000 0.440 71 I N 0.759 121.360 120.570 0.051 0.000 2.315 71 I HA -0.267 3.910 4.170 0.011 0.000 0.248 71 I C 2.129 178.283 176.117 0.063 0.000 1.117 71 I CA 1.101 62.425 61.300 0.039 0.000 1.404 71 I CB -0.231 37.776 38.000 0.011 0.000 1.071 71 I HN 0.140 nan 8.210 nan 0.000 0.419 72 L N 0.064 121.352 121.223 0.107 0.000 2.012 72 L HA -0.240 4.107 4.340 0.011 0.000 0.210 72 L C 2.658 179.601 176.870 0.123 0.000 1.073 72 L CA 1.831 56.757 54.840 0.143 0.000 0.748 72 L CB -1.284 40.922 42.059 0.245 0.000 0.891 72 L HN 0.283 nan 8.230 nan 0.000 0.431 73 T N -0.416 114.215 114.554 0.129 0.000 2.674 73 T HA -0.144 4.212 4.350 0.011 0.000 0.265 73 T C 2.040 176.803 174.700 0.104 0.000 1.039 73 T CA 1.383 63.545 62.100 0.104 0.000 1.150 73 T CB -0.373 68.547 68.868 0.088 0.000 0.864 73 T HN 0.058 nan 8.240 nan 0.000 0.427 74 V N 2.930 122.901 119.914 0.094 0.000 2.287 74 V HA -0.261 3.866 4.120 0.011 0.000 0.248 74 V C 2.734 178.892 176.094 0.107 0.000 1.053 74 V CA 2.222 64.587 62.300 0.109 0.000 1.027 74 V CB -0.818 31.052 31.823 0.078 0.000 0.646 74 V HN 0.558 nan 8.190 nan 0.000 0.447 75 R N 0.825 121.366 120.500 0.068 0.000 2.120 75 R HA -0.202 4.145 4.340 0.011 0.000 0.234 75 R C 2.160 178.495 176.300 0.059 0.000 1.123 75 R CA 2.054 58.180 56.100 0.042 0.000 0.975 75 R CB -0.587 29.719 30.300 0.010 0.000 0.866 75 R HN 0.638 nan 8.270 nan 0.000 0.446 76 E N 0.240 120.490 120.200 0.083 0.000 2.072 76 E HA -0.268 4.089 4.350 0.011 0.000 0.191 76 E C 1.813 178.481 176.600 0.113 0.000 0.985 76 E CA 1.339 57.792 56.400 0.087 0.000 0.801 76 E CB -0.127 29.627 29.700 0.091 0.000 0.750 76 E HN 0.553 nan 8.360 nan 0.000 0.452 77 H N 0.630 119.722 119.070 0.038 0.000 2.321 77 H HA -0.054 4.508 4.556 0.011 0.000 0.300 77 H C 2.106 177.460 175.328 0.043 0.000 1.087 77 H CA 1.787 57.858 56.048 0.038 0.000 1.319 77 H CB -0.280 29.503 29.762 0.035 0.000 1.379 77 H HN 0.131 nan 8.280 nan 0.000 0.501 78 L N -0.340 120.857 121.223 -0.043 0.000 2.012 78 L HA -0.205 4.142 4.340 0.011 0.000 0.210 78 L C 2.840 179.682 176.870 -0.048 0.000 1.073 78 L CA 1.186 55.979 54.840 -0.077 0.000 0.748 78 L CB -0.849 41.209 42.059 -0.001 0.000 0.891 78 L HN 0.435 nan 8.230 nan 0.000 0.431 79 A N 0.005 122.823 122.820 -0.003 0.000 1.883 79 A HA -0.243 4.083 4.320 0.011 0.000 0.217 79 A C 2.142 179.726 177.584 0.000 0.000 1.186 79 A CA 1.844 53.889 52.037 0.015 0.000 0.624 79 A CB -0.541 18.477 19.000 0.029 0.000 0.822 79 A HN 0.471 nan 8.150 nan 0.000 0.444 80 E N -0.908 119.284 120.200 -0.014 0.000 2.118 80 E HA -0.193 4.164 4.350 0.011 0.000 0.195 80 E C 2.002 178.579 176.600 -0.037 0.000 0.992 80 E CA 1.386 57.777 56.400 -0.014 0.000 0.804 80 E CB -0.218 29.494 29.700 0.020 0.000 0.741 80 E HN 0.515 nan 8.360 nan 0.000 0.458 81 M N 0.103 119.642 119.600 -0.102 0.000 2.288 81 M HA -0.067 4.420 4.480 0.011 0.000 0.266 81 M C 2.511 178.874 176.300 0.105 0.000 1.072 81 M CA 0.966 56.235 55.300 -0.051 0.000 1.132 81 M CB -0.361 32.129 32.600 -0.183 0.000 1.386 81 M HN 0.154 nan 8.290 nan 0.000 0.432 82 V N -2.718 117.248 119.914 0.087 0.000 3.307 82 V HA 0.291 4.418 4.120 0.011 0.000 0.253 82 V C 2.373 178.562 176.094 0.159 0.000 1.149 82 V CA 0.860 63.267 62.300 0.177 0.000 1.112 82 V CB -1.210 30.674 31.823 0.100 0.000 0.777 82 V HN 0.215 nan 8.190 nan 0.000 0.464 83 A N 1.300 124.157 122.820 0.063 0.000 1.892 83 A HA -0.273 4.054 4.320 0.011 0.000 0.218 83 A C 1.855 179.434 177.584 -0.009 0.000 1.188 83 A CA 2.534 54.586 52.037 0.024 0.000 0.631 83 A CB -0.935 18.066 19.000 0.001 0.000 0.822 83 A HN 0.578 nan 8.150 nan 0.000 0.447 84 D N -1.941 118.405 120.400 -0.091 0.000 2.317 84 D HA -0.033 4.613 4.640 0.011 0.000 0.211 84 D C 1.303 177.463 176.300 -0.233 0.000 0.966 84 D CA 0.799 54.684 54.000 -0.192 0.000 0.876 84 D CB -0.279 40.347 40.800 -0.289 0.000 0.927 84 D HN 0.641 nan 8.370 nan 0.000 0.519 85 Y N 0.573 120.869 120.300 -0.008 0.000 2.457 85 Y HA 0.086 4.642 4.550 0.011 0.000 0.292 85 Y C 2.262 178.156 175.900 -0.010 0.000 1.125 85 Y CA 0.213 58.308 58.100 -0.008 0.000 1.254 85 Y CB -0.261 38.194 38.460 -0.008 0.000 1.012 85 Y HN -0.064 nan 8.280 nan 0.000 0.555 86 L N 0.004 121.298 121.223 0.120 0.000 2.046 86 L HA -0.155 4.191 4.340 0.011 0.000 0.208 86 L C -0.420 176.473 176.870 0.039 0.000 1.077 86 L CA 1.182 56.063 54.840 0.069 0.000 0.747 86 L CB -1.737 40.346 42.059 0.041 0.000 0.896 86 L HN 0.180 nan 8.230 nan 0.000 0.432 87 P HA -0.187 nan 4.420 nan 0.000 0.215 87 P C 1.381 178.691 177.300 0.018 0.000 1.157 87 P CA 1.210 64.317 63.100 0.011 0.000 0.868 87 P CB 0.138 31.837 31.700 -0.001 0.000 0.788 88 E N -0.808 119.410 120.200 0.030 0.000 2.107 88 E HA -0.086 4.271 4.350 0.011 0.000 0.191 88 E C 2.000 178.622 176.600 0.036 0.000 0.982 88 E CA 1.245 57.665 56.400 0.033 0.000 0.809 88 E CB -0.886 28.841 29.700 0.045 0.000 0.756 88 E HN 0.110 nan 8.360 nan 0.000 0.459 89 M N -0.424 119.206 119.600 0.051 0.000 2.175 89 M HA -0.111 4.375 4.480 0.011 0.000 0.264 89 M C 2.057 178.364 176.300 0.012 0.000 1.063 89 M CA 0.928 56.248 55.300 0.033 0.000 1.119 89 M CB -0.229 32.395 32.600 0.039 0.000 1.377 89 M HN 0.214 nan 8.290 nan 0.000 0.415 90 L N 0.517 121.746 121.223 0.009 0.000 2.017 90 L HA -0.164 4.183 4.340 0.011 0.000 0.208 90 L C 2.414 179.283 176.870 -0.003 0.000 1.073 90 L CA 1.915 56.752 54.840 -0.004 0.000 0.745 90 L CB -0.567 41.488 42.059 -0.005 0.000 0.894 90 L HN 0.139 nan 8.230 nan 0.000 0.432 91 R N -0.552 119.949 120.500 0.003 0.000 2.080 91 R HA -0.140 4.207 4.340 0.011 0.000 0.236 91 R C 2.241 178.541 176.300 0.001 0.000 1.137 91 R CA 1.488 57.589 56.100 0.002 0.000 0.943 91 R CB -0.771 29.531 30.300 0.004 0.000 0.846 91 R HN 0.547 nan 8.270 nan 0.000 0.431 92 A N 0.650 123.472 122.820 0.004 0.000 1.902 92 A HA -0.089 4.238 4.320 0.011 0.000 0.217 92 A C 2.394 179.977 177.584 -0.002 0.000 1.181 92 A CA 1.796 53.834 52.037 0.003 0.000 0.623 92 A CB -1.170 17.834 19.000 0.008 0.000 0.818 92 A HN 0.494 nan 8.150 nan 0.000 0.443 93 G N -0.200 108.597 108.800 -0.005 0.000 2.446 93 G HA2 -0.215 3.752 3.960 0.011 0.000 0.217 93 G HA3 -0.215 3.752 3.960 0.011 0.000 0.217 93 G C 1.550 176.443 174.900 -0.012 0.000 1.168 93 G CA 1.115 46.208 45.100 -0.011 0.000 0.771 93 G HN 0.456 nan 8.290 nan 0.000 0.551 94 I N 0.136 120.700 120.570 -0.010 0.000 2.315 94 I HA -0.133 4.043 4.170 0.011 0.000 0.248 94 I C 2.953 179.066 176.117 -0.007 0.000 1.117 94 I CA 0.754 62.048 61.300 -0.010 0.000 1.404 94 I CB -0.043 37.951 38.000 -0.010 0.000 1.071 94 I HN 0.181 nan 8.210 nan 0.000 0.419 95 Q N 0.303 120.100 119.800 -0.005 0.000 2.084 95 Q HA -0.247 4.099 4.340 0.011 0.000 0.202 95 Q C 2.094 178.091 176.000 -0.004 0.000 0.978 95 Q CA 1.633 57.434 55.803 -0.004 0.000 0.844 95 Q CB -0.315 28.422 28.738 -0.002 0.000 0.898 95 Q HN 0.616 nan 8.270 nan 0.000 0.426 96 Q N -0.025 119.772 119.800 -0.005 0.000 2.049 96 Q HA -0.038 4.309 4.340 0.011 0.000 0.198 96 Q C 2.099 178.095 176.000 -0.007 0.000 0.971 96 Q CA 1.285 57.084 55.803 -0.006 0.000 0.833 96 Q CB -0.170 28.564 28.738 -0.007 0.000 0.896 96 Q HN 0.373 nan 8.270 nan 0.000 0.434 97 A N 1.351 124.166 122.820 -0.009 0.000 1.902 97 A HA -0.229 4.098 4.320 0.011 0.000 0.217 97 A C 1.770 179.349 177.584 -0.008 0.000 1.181 97 A CA 1.680 53.711 52.037 -0.010 0.000 0.623 97 A CB -0.558 18.434 19.000 -0.013 0.000 0.818 97 A HN 0.274 nan 8.150 nan 0.000 0.443 98 N N -0.232 118.464 118.700 -0.007 0.000 2.084 98 N HA -0.141 4.605 4.740 0.011 0.000 0.190 98 N C 1.559 177.066 175.510 -0.005 0.000 1.030 98 N CA 1.432 54.479 53.050 -0.006 0.000 0.849 98 N CB -0.599 37.885 38.487 -0.005 0.000 1.012 98 N HN 0.397 nan 8.380 nan 0.000 0.423 99 L N 1.639 122.860 121.223 -0.005 0.000 2.012 99 L HA -0.193 4.154 4.340 0.011 0.000 0.210 99 L C 2.019 178.886 176.870 -0.004 0.000 1.073 99 L CA 1.746 56.584 54.840 -0.004 0.000 0.748 99 L CB -0.686 41.371 42.059 -0.004 0.000 0.891 99 L HN 0.240 nan 8.230 nan 0.000 0.431 100 Q N -1.339 118.457 119.800 -0.005 0.000 2.079 100 Q HA -0.215 4.131 4.340 0.011 0.000 0.200 100 Q C 2.185 178.181 176.000 -0.005 0.000 0.974 100 Q CA 1.528 57.328 55.803 -0.005 0.000 0.840 100 Q CB -0.246 28.488 28.738 -0.006 0.000 0.898 100 Q HN 0.618 nan 8.270 nan 0.000 0.430 101 Q N 0.647 120.443 119.800 -0.006 0.000 2.050 101 Q HA -0.149 4.198 4.340 0.011 0.000 0.202 101 Q C 2.076 178.073 176.000 -0.004 0.000 0.980 101 Q CA 1.367 57.166 55.803 -0.005 0.000 0.840 101 Q CB -0.211 28.524 28.738 -0.006 0.000 0.898 101 Q HN 0.342 nan 8.270 nan 0.000 0.424 102 R N 0.352 120.850 120.500 -0.004 0.000 2.073 102 R HA -0.072 4.275 4.340 0.011 0.000 0.234 102 R C 2.358 178.657 176.300 -0.003 0.000 1.134 102 R CA 1.259 57.357 56.100 -0.003 0.000 0.952 102 R CB -0.462 29.836 30.300 -0.003 0.000 0.850 102 R HN 0.239 nan 8.270 nan 0.000 0.433 103 A N 1.025 123.843 122.820 -0.003 0.000 1.902 103 A HA -0.242 4.084 4.320 0.011 0.000 0.217 103 A C 2.065 179.647 177.584 -0.003 0.000 1.181 103 A CA 1.387 53.422 52.037 -0.003 0.000 0.623 103 A CB -0.445 18.553 19.000 -0.003 0.000 0.818 103 A HN 0.344 nan 8.150 nan 0.000 0.443 104 Q N -1.470 118.327 119.800 -0.004 0.000 2.084 104 Q HA -0.250 4.097 4.340 0.011 0.000 0.202 104 Q C 2.372 178.370 176.000 -0.003 0.000 0.978 104 Q CA 1.748 57.548 55.803 -0.004 0.000 0.844 104 Q CB -0.165 28.571 28.738 -0.004 0.000 0.898 104 Q HN 0.723 nan 8.270 nan 0.000 0.426 105 Q N 0.832 120.630 119.800 -0.003 0.000 2.079 105 Q HA -0.098 4.249 4.340 0.011 0.000 0.200 105 Q C 1.851 177.849 176.000 -0.003 0.000 0.974 105 Q CA 1.352 57.153 55.803 -0.003 0.000 0.840 105 Q CB -0.216 28.520 28.738 -0.003 0.000 0.898 105 Q HN 0.375 nan 8.270 nan 0.000 0.430 106 L N 0.138 121.359 121.223 -0.003 0.000 2.042 106 L HA -0.197 4.150 4.340 0.011 0.000 0.210 106 L C 2.460 179.328 176.870 -0.002 0.000 1.076 106 L CA 1.798 56.637 54.840 -0.002 0.000 0.749 106 L CB -0.495 41.562 42.059 -0.002 0.000 0.893 106 L HN 0.317 nan 8.230 nan 0.000 0.432 107 E N 0.258 120.457 120.200 -0.002 0.000 2.110 107 E HA -0.207 4.150 4.350 0.011 0.000 0.193 107 E C 2.321 178.920 176.600 -0.002 0.000 0.988 107 E CA 1.084 57.483 56.400 -0.002 0.000 0.804 107 E CB 0.096 29.795 29.700 -0.003 0.000 0.745 107 E HN 0.240 nan 8.360 nan 0.000 0.458 108 R N -0.432 120.066 120.500 -0.003 0.000 2.073 108 R HA -0.113 4.234 4.340 0.011 0.000 0.234 108 R C 2.515 178.813 176.300 -0.002 0.000 1.134 108 R CA 1.905 58.003 56.100 -0.003 0.000 0.952 108 R CB -0.299 29.999 30.300 -0.003 0.000 0.850 108 R HN 0.310 nan 8.270 nan 0.000 0.433 109 M N -0.082 119.517 119.600 -0.002 0.000 2.080 109 M HA -0.164 4.323 4.480 0.011 0.000 0.260 109 M C 2.418 178.717 176.300 -0.002 0.000 1.068 109 M CA 2.305 57.603 55.300 -0.002 0.000 1.109 109 M CB -0.461 32.138 32.600 -0.002 0.000 1.342 109 M HN 0.296 nan 8.290 nan 0.000 0.405 110 T N -2.469 112.084 114.554 -0.002 0.000 3.023 110 T HA -0.065 4.292 4.350 0.011 0.000 0.266 110 T C 1.652 176.351 174.700 -0.002 0.000 1.093 110 T CA 0.763 62.862 62.100 -0.002 0.000 1.129 110 T CB -0.256 68.611 68.868 -0.002 0.000 0.899 110 T HN 0.433 nan 8.240 nan 0.000 0.491 111 Q N 0.329 120.128 119.800 -0.002 0.000 2.167 111 Q HA 0.075 4.421 4.340 0.011 0.000 0.202 111 Q C 1.972 177.970 176.000 -0.002 0.000 0.970 111 Q CA 0.838 56.640 55.803 -0.002 0.000 0.855 111 Q CB -0.162 28.575 28.738 -0.002 0.000 0.911 111 Q HN 0.371 nan 8.270 nan 0.000 0.438 112 V N 0.568 120.480 119.914 -0.002 0.000 3.593 112 V HA -0.085 4.042 4.120 0.011 0.000 0.275 112 V C 0.859 176.952 176.094 -0.002 0.000 1.237 112 V CA 1.047 63.346 62.300 -0.002 0.000 1.194 112 V CB -0.142 31.680 31.823 -0.002 0.000 0.949 112 V HN 0.283 nan 8.190 nan 0.000 0.467 113 S N -1.921 113.778 115.700 -0.002 0.000 2.930 113 S HA 0.166 4.642 4.470 0.011 0.000 0.253 113 S C 0.704 175.304 174.600 -0.001 0.000 1.083 113 S CA -0.491 57.709 58.200 -0.001 0.000 0.836 113 S CB 0.400 63.599 63.200 -0.001 0.000 0.814 113 S HN 0.618 nan 8.310 nan 0.000 0.467 114 E N 0.000 120.199 120.200 -0.001 0.000 2.725 114 E HA 0.000 4.357 4.350 0.011 0.000 0.291 114 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 114 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 114 E HN 0.000 nan 8.360 nan 0.000 0.440