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 1nxs_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKILIVDDEK PISDIIKFNM TKEGYEVVTA FNGREALEQF EAEQPDIIIL DATA SEQUENCE DLXXPEIDGL EVAKTIRKTS SVPILMLSAK DSEFDKVIGL ELGADDYVTK DATA SEQUENCE PFSNRELQAR VKALLRRSQ 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.706 176.600 0.177 0.000 0.988 2 K CA 0.000 56.426 56.287 0.232 0.000 0.838 2 K CB 0.000 32.575 32.500 0.125 0.000 1.064 3 K N 2.281 122.719 120.400 0.062 0.000 2.307 3 K HA 0.434 4.755 4.320 0.001 0.000 0.263 3 K C -1.061 175.508 176.600 -0.052 0.000 0.973 3 K CA -0.449 55.851 56.287 0.021 0.000 0.846 3 K CB 0.886 33.397 32.500 0.018 0.000 1.100 3 K HN 0.042 nan 8.250 nan 0.000 0.438 4 I N 5.578 126.097 120.570 -0.084 0.000 2.378 4 I HA 0.260 4.430 4.170 0.001 0.000 0.291 4 I C -0.315 175.753 176.117 -0.082 0.000 0.992 4 I CA -0.973 60.243 61.300 -0.140 0.000 1.154 4 I CB 1.652 39.509 38.000 -0.239 0.000 1.315 4 I HN 0.486 nan 8.210 nan 0.000 0.448 5 L N 7.626 128.803 121.223 -0.077 0.000 2.257 5 L HA 0.521 4.861 4.340 0.001 0.000 0.290 5 L C -0.610 176.195 176.870 -0.108 0.000 1.044 5 L CA -0.513 54.286 54.840 -0.069 0.000 0.810 5 L CB 0.761 42.803 42.059 -0.029 0.000 1.193 5 L HN 0.561 nan 8.230 nan 0.000 0.425 6 I N 5.880 126.373 120.570 -0.128 0.000 2.304 6 I HA 0.206 4.377 4.170 0.001 0.000 0.291 6 I C -0.313 175.675 176.117 -0.215 0.000 1.018 6 I CA -0.538 60.669 61.300 -0.155 0.000 1.260 6 I CB 1.599 39.522 38.000 -0.129 0.000 1.390 6 I HN 0.257 nan 8.210 nan 0.000 0.475 7 V N 5.891 125.692 119.914 -0.188 0.000 2.311 7 V HA 0.403 4.523 4.120 0.001 0.000 0.275 7 V C -0.381 175.612 176.094 -0.169 0.000 1.022 7 V CA -0.274 61.908 62.300 -0.197 0.000 0.830 7 V CB 1.143 32.885 31.823 -0.136 0.000 1.012 7 V HN 0.660 nan 8.190 nan 0.000 0.452 8 D N 3.156 123.434 120.400 -0.204 0.000 2.966 8 D HA 0.176 4.817 4.640 0.001 0.000 0.222 8 D C -0.073 176.245 176.300 0.030 0.000 1.292 8 D CA -0.314 53.640 54.000 -0.078 0.000 0.907 8 D CB 2.498 43.270 40.800 -0.045 0.000 1.621 8 D HN 0.610 nan 8.370 nan 0.000 0.557 9 D N 1.666 122.116 120.400 0.084 0.000 2.355 9 D HA -0.059 4.582 4.640 0.001 0.000 0.218 9 D C -0.157 176.251 176.300 0.180 0.000 1.004 9 D CA 0.466 54.562 54.000 0.161 0.000 0.880 9 D CB 0.226 41.085 40.800 0.098 0.000 0.911 9 D HN 0.380 nan 8.370 nan 0.000 0.528 10 E N 0.679 120.972 120.200 0.155 0.000 2.081 10 E HA 0.169 4.520 4.350 0.001 0.000 0.276 10 E C 0.469 177.177 176.600 0.180 0.000 0.950 10 E CA -0.477 56.003 56.400 0.134 0.000 0.776 10 E CB 2.174 31.930 29.700 0.093 0.000 1.094 10 E HN -0.048 nan 8.360 nan 0.000 0.402 11 K N 4.174 124.674 120.400 0.167 0.000 2.057 11 K HA -0.105 4.216 4.320 0.001 0.000 0.207 11 K C -0.957 175.726 176.600 0.139 0.000 1.049 11 K CA 1.376 57.776 56.287 0.188 0.000 0.931 11 K CB -0.546 31.977 32.500 0.038 0.000 0.714 11 K HN 0.240 nan 8.250 nan 0.000 0.440 12 P HA -0.197 nan 4.420 nan 0.000 0.216 12 P C 1.005 178.356 177.300 0.085 0.000 1.153 12 P CA 1.206 64.345 63.100 0.064 0.000 0.858 12 P CB 0.012 31.735 31.700 0.038 0.000 0.789 13 I N -1.245 119.389 120.570 0.105 0.000 2.286 13 I HA -0.126 4.045 4.170 0.001 0.000 0.245 13 I C 2.381 178.591 176.117 0.155 0.000 1.104 13 I CA 1.516 62.899 61.300 0.137 0.000 1.397 13 I CB -1.645 36.446 38.000 0.152 0.000 1.072 13 I HN 0.037 nan 8.210 nan 0.000 0.417 14 S N 0.959 116.747 115.700 0.146 0.000 2.370 14 S HA -0.217 4.253 4.470 0.001 0.000 0.226 14 S C 1.663 176.350 174.600 0.145 0.000 1.033 14 S CA 1.840 60.116 58.200 0.126 0.000 1.011 14 S CB -0.165 63.146 63.200 0.186 0.000 0.852 14 S HN 0.355 nan 8.310 nan 0.000 0.457 15 D N 0.932 121.428 120.400 0.159 0.000 2.117 15 D HA -0.042 4.599 4.640 0.001 0.000 0.197 15 D C 1.860 178.258 176.300 0.162 0.000 0.987 15 D CA 1.095 55.183 54.000 0.147 0.000 0.829 15 D CB -0.383 40.480 40.800 0.105 0.000 0.961 15 D HN 0.453 nan 8.370 nan 0.000 0.460 16 I N 0.448 121.107 120.570 0.148 0.000 2.252 16 I HA -0.206 3.964 4.170 0.001 0.000 0.245 16 I C 2.291 178.565 176.117 0.261 0.000 1.102 16 I CA 0.691 62.099 61.300 0.180 0.000 1.385 16 I CB -0.019 38.059 38.000 0.130 0.000 1.064 16 I HN -0.039 nan 8.210 nan 0.000 0.414 17 I N 0.419 121.127 120.570 0.231 0.000 2.202 17 I HA -0.306 3.864 4.170 0.001 0.000 0.242 17 I C 2.578 178.786 176.117 0.153 0.000 1.091 17 I CA 1.280 62.696 61.300 0.192 0.000 1.368 17 I CB -0.451 37.612 38.000 0.105 0.000 1.058 17 I HN 0.169 nan 8.210 nan 0.000 0.410 18 K N 1.187 121.672 120.400 0.142 0.000 2.020 18 K HA -0.287 4.034 4.320 0.001 0.000 0.212 18 K C 2.287 178.988 176.600 0.167 0.000 1.050 18 K CA 2.121 58.487 56.287 0.131 0.000 0.929 18 K CB -0.387 32.193 32.500 0.133 0.000 0.714 18 K HN 0.173 nan 8.250 nan 0.000 0.443 19 F N 1.819 121.812 119.950 0.071 0.000 2.091 19 F HA -0.248 4.280 4.527 0.002 0.000 0.299 19 F C 1.557 177.398 175.800 0.068 0.000 1.103 19 F CA 2.420 60.458 58.000 0.063 0.000 1.228 19 F CB -0.481 38.553 39.000 0.056 0.000 0.984 19 F HN 0.204 nan 8.300 nan 0.000 0.477 20 N N -0.591 118.173 118.700 0.107 0.000 2.171 20 N HA -0.165 4.575 4.740 0.001 0.000 0.184 20 N C 1.842 177.346 175.510 -0.010 0.000 1.021 20 N CA 1.526 54.575 53.050 -0.001 0.000 0.854 20 N CB -0.145 38.451 38.487 0.182 0.000 0.994 20 N HN 0.197 nan 8.380 nan 0.000 0.426 21 M N 0.353 120.002 119.600 0.082 0.000 2.159 21 M HA -0.067 4.414 4.480 0.001 0.000 0.263 21 M C 1.873 178.244 176.300 0.118 0.000 1.063 21 M CA 1.410 56.827 55.300 0.195 0.000 1.110 21 M CB -1.327 31.377 32.600 0.174 0.000 1.374 21 M HN 0.138 nan 8.290 nan 0.000 0.411 22 T N 0.858 115.416 114.554 0.007 0.000 2.746 22 T HA -0.103 4.247 4.350 0.001 0.000 0.267 22 T C 1.922 176.536 174.700 -0.144 0.000 1.039 22 T CA 1.019 63.091 62.100 -0.047 0.000 1.142 22 T CB -0.036 68.802 68.868 -0.050 0.000 0.866 22 T HN 0.243 nan 8.240 nan 0.000 0.444 23 K N 1.143 121.383 120.400 -0.267 0.000 2.152 23 K HA -0.061 4.260 4.320 0.001 0.000 0.206 23 K C 2.051 178.531 176.600 -0.201 0.000 1.048 23 K CA 0.885 56.998 56.287 -0.290 0.000 0.933 23 K CB -0.199 32.044 32.500 -0.428 0.000 0.721 23 K HN 0.308 nan 8.250 nan 0.000 0.447 24 E N -0.338 119.750 120.200 -0.186 0.000 2.418 24 E HA -0.049 4.301 4.350 0.001 0.000 0.197 24 E C 1.041 177.394 176.600 -0.412 0.000 1.026 24 E CA 0.689 56.925 56.400 -0.273 0.000 0.862 24 E CB 0.070 29.595 29.700 -0.292 0.000 0.799 24 E HN 0.528 nan 8.360 nan 0.000 0.518 25 G N 0.445 109.066 108.800 -0.298 0.000 2.141 25 G HA2 -0.262 3.699 3.960 0.001 0.000 0.231 25 G HA3 -0.262 3.699 3.960 0.001 0.000 0.231 25 G C -0.218 174.545 174.900 -0.229 0.000 0.984 25 G CA -0.028 44.924 45.100 -0.247 0.000 0.660 25 G HN 0.136 nan 8.290 nan 0.000 0.525 26 Y N 0.780 121.058 120.300 -0.037 0.000 2.304 26 Y HA 0.508 5.058 4.550 -0.001 0.000 0.327 26 Y C 0.925 176.811 175.900 -0.023 0.000 1.209 26 Y CA -0.876 57.208 58.100 -0.027 0.000 1.299 26 Y CB 0.730 39.173 38.460 -0.028 0.000 1.249 26 Y HN 0.288 nan 8.280 nan 0.000 0.519 27 E N 1.696 121.994 120.200 0.163 0.000 2.289 27 E HA 0.427 4.778 4.350 0.001 0.000 0.278 27 E C -1.522 175.123 176.600 0.075 0.000 1.032 27 E CA -0.348 56.105 56.400 0.088 0.000 0.854 27 E CB 0.690 30.425 29.700 0.058 0.000 1.046 27 E HN 0.424 nan 8.360 nan 0.000 0.409 28 V N 5.760 125.707 119.914 0.055 0.000 2.448 28 V HA 0.321 4.441 4.120 0.001 0.000 0.295 28 V C -0.179 175.927 176.094 0.020 0.000 1.025 28 V CA -0.712 61.608 62.300 0.033 0.000 0.859 28 V CB 1.454 33.304 31.823 0.044 0.000 0.988 28 V HN 0.584 nan 8.190 nan 0.000 0.431 29 V N 2.048 121.960 119.914 -0.002 0.000 2.715 29 V HA 0.965 5.085 4.120 0.001 0.000 0.310 29 V C -0.107 175.957 176.094 -0.051 0.000 1.054 29 V CA -0.412 61.883 62.300 -0.007 0.000 0.928 29 V CB 1.913 33.735 31.823 -0.001 0.000 1.007 29 V HN 0.911 nan 8.190 nan 0.000 0.437 30 T N 0.864 115.377 114.554 -0.069 0.000 2.887 30 T HA 0.937 5.287 4.350 0.001 0.000 0.288 30 T C -0.263 174.255 174.700 -0.303 0.000 1.021 30 T CA -0.202 61.756 62.100 -0.236 0.000 1.000 30 T CB 1.717 70.430 68.868 -0.258 0.000 1.034 30 T HN 1.881 nan 8.240 nan 0.000 0.467 31 A N 1.064 123.572 122.820 -0.521 0.000 2.475 31 A HA 0.798 5.118 4.320 0.001 0.000 0.301 31 A C -0.705 176.475 177.584 -0.673 0.000 1.059 31 A CA -0.955 50.851 52.037 -0.386 0.000 0.710 31 A CB 0.974 19.885 19.000 -0.149 0.000 1.288 31 A HN 0.796 nan 8.150 nan 0.000 0.408 32 F N 0.707 120.664 119.950 0.012 0.000 2.706 32 F HA 0.225 4.753 4.527 0.002 0.000 0.313 32 F C 0.963 176.769 175.800 0.009 0.000 1.096 32 F CA 0.152 58.158 58.000 0.011 0.000 1.219 32 F CB 0.468 39.475 39.000 0.013 0.000 1.051 32 F HN 0.763 nan 8.300 nan 0.000 0.568 33 N N -1.599 117.167 118.700 0.110 0.000 3.106 33 N HA 0.256 4.997 4.740 0.001 0.000 0.253 33 N C 0.824 176.352 175.510 0.031 0.000 1.506 33 N CA -0.406 52.685 53.050 0.067 0.000 0.876 33 N CB 0.994 39.527 38.487 0.077 0.000 1.452 33 N HN -0.103 nan 8.380 nan 0.000 0.542 34 G N 0.228 109.042 108.800 0.023 0.000 2.408 34 G HA2 -0.272 3.689 3.960 0.001 0.000 0.217 34 G HA3 -0.272 3.689 3.960 0.001 0.000 0.217 34 G C 1.373 176.285 174.900 0.021 0.000 1.150 34 G CA 0.690 45.797 45.100 0.011 0.000 0.776 34 G HN 0.670 nan 8.290 nan 0.000 0.542 35 R N 0.714 121.233 120.500 0.032 0.000 2.070 35 R HA -0.071 4.270 4.340 0.001 0.000 0.233 35 R C 2.393 178.719 176.300 0.044 0.000 1.137 35 R CA 1.779 57.901 56.100 0.037 0.000 0.945 35 R CB -0.423 29.899 30.300 0.037 0.000 0.845 35 R HN 0.440 nan 8.270 nan 0.000 0.430 36 E N 0.205 120.435 120.200 0.049 0.000 2.085 36 E HA -0.213 4.137 4.350 0.001 0.000 0.194 36 E C 2.005 178.626 176.600 0.036 0.000 0.994 36 E CA 1.311 57.742 56.400 0.052 0.000 0.801 36 E CB -0.183 29.564 29.700 0.077 0.000 0.743 36 E HN 0.512 nan 8.360 nan 0.000 0.453 37 A N 1.256 124.088 122.820 0.019 0.000 1.883 37 A HA -0.195 4.125 4.320 0.001 0.000 0.217 37 A C 2.216 179.844 177.584 0.074 0.000 1.186 37 A CA 1.304 53.348 52.037 0.011 0.000 0.624 37 A CB -0.707 18.280 19.000 -0.023 0.000 0.822 37 A HN 0.144 nan 8.150 nan 0.000 0.444 38 L N -1.018 120.254 121.223 0.081 0.000 2.093 38 L HA -0.171 4.170 4.340 0.001 0.000 0.208 38 L C 2.604 179.569 176.870 0.157 0.000 1.085 38 L CA 1.482 56.414 54.840 0.155 0.000 0.755 38 L CB -0.580 41.541 42.059 0.105 0.000 0.904 38 L HN 0.469 nan 8.230 nan 0.000 0.435 39 E N -0.432 119.820 120.200 0.086 0.000 2.047 39 E HA -0.218 4.132 4.350 0.001 0.000 0.191 39 E C 2.319 178.941 176.600 0.037 0.000 0.987 39 E CA 0.894 57.324 56.400 0.051 0.000 0.799 39 E CB 0.025 29.749 29.700 0.039 0.000 0.752 39 E HN 0.420 nan 8.360 nan 0.000 0.449 40 Q N -0.063 119.769 119.800 0.054 0.000 2.119 40 Q HA -0.144 4.196 4.340 0.001 0.000 0.201 40 Q C 2.071 178.107 176.000 0.059 0.000 0.972 40 Q CA 0.879 56.706 55.803 0.040 0.000 0.847 40 Q CB -0.397 28.360 28.738 0.032 0.000 0.903 40 Q HN 0.297 nan 8.270 nan 0.000 0.433 41 F N 2.292 122.224 119.950 -0.029 0.000 2.095 41 F HA -0.191 4.334 4.527 -0.003 0.000 0.298 41 F C 1.869 177.656 175.800 -0.021 0.000 1.104 41 F CA 1.693 59.675 58.000 -0.030 0.000 1.232 41 F CB -0.161 38.820 39.000 -0.032 0.000 0.987 41 F HN 0.073 nan 8.300 nan 0.000 0.475 42 E N 0.259 120.227 120.200 -0.387 0.000 2.072 42 E HA -0.155 4.195 4.350 0.001 0.000 0.191 42 E C 2.363 178.799 176.600 -0.274 0.000 0.985 42 E CA 1.123 57.259 56.400 -0.440 0.000 0.801 42 E CB -0.447 29.142 29.700 -0.184 0.000 0.750 42 E HN 0.516 nan 8.360 nan 0.000 0.452 43 A N 1.120 123.851 122.820 -0.149 0.000 1.930 43 A HA -0.102 4.219 4.320 0.001 0.000 0.215 43 A C 1.887 179.419 177.584 -0.088 0.000 1.176 43 A CA 0.912 52.892 52.037 -0.094 0.000 0.632 43 A CB 0.050 19.022 19.000 -0.047 0.000 0.819 43 A HN 0.022 nan 8.150 nan 0.000 0.445 44 E N -0.538 119.613 120.200 -0.082 0.000 2.415 44 E HA 0.025 4.376 4.350 0.001 0.000 0.197 44 E C -0.363 176.200 176.600 -0.061 0.000 1.007 44 E CA 0.133 56.502 56.400 -0.051 0.000 0.890 44 E CB -0.013 29.676 29.700 -0.018 0.000 0.891 44 E HN 0.680 nan 8.360 nan 0.000 0.496 45 Q N 1.295 121.023 119.800 -0.120 0.000 2.447 45 Q HA -0.146 4.195 4.340 0.001 0.000 0.348 45 Q C -2.233 173.766 176.000 -0.002 0.000 1.421 45 Q CA 0.024 55.762 55.803 -0.108 0.000 0.978 45 Q CB -1.398 27.272 28.738 -0.114 0.000 1.191 45 Q HN 0.241 nan 8.270 nan 0.000 0.371 46 P HA -0.054 nan 4.420 nan 0.000 0.270 46 P C 0.104 177.429 177.300 0.043 0.000 1.223 46 P CA 0.020 63.144 63.100 0.041 0.000 0.785 46 P CB 0.615 32.344 31.700 0.048 0.000 0.923 47 D N 0.228 120.631 120.400 0.005 0.000 2.323 47 D HA 0.105 4.745 4.640 0.001 0.000 0.209 47 D C 0.803 177.085 176.300 -0.031 0.000 0.973 47 D CA 1.032 55.030 54.000 -0.004 0.000 0.874 47 D CB 0.589 41.383 40.800 -0.009 0.000 0.930 47 D HN 0.327 nan 8.370 nan 0.000 0.521 48 I N 0.037 120.571 120.570 -0.061 0.000 2.842 48 I HA 0.253 4.423 4.170 0.001 0.000 0.297 48 I C -1.889 174.168 176.117 -0.101 0.000 1.380 48 I CA -0.705 60.540 61.300 -0.093 0.000 1.018 48 I CB 2.461 40.374 38.000 -0.146 0.000 1.311 48 I HN -0.332 nan 8.210 nan 0.000 0.439 49 I N 7.234 127.739 120.570 -0.108 0.000 2.465 49 I HA 0.448 4.619 4.170 0.001 0.000 0.291 49 I C -0.732 175.299 176.117 -0.143 0.000 1.014 49 I CA -0.640 60.589 61.300 -0.118 0.000 1.093 49 I CB 1.941 39.867 38.000 -0.124 0.000 1.267 49 I HN 0.349 nan 8.210 nan 0.000 0.431 50 I N 6.733 127.210 120.570 -0.155 0.000 2.312 50 I HA 0.264 4.434 4.170 0.001 0.000 0.290 50 I C -0.796 175.221 176.117 -0.167 0.000 1.008 50 I CA -0.585 60.610 61.300 -0.176 0.000 1.226 50 I CB 1.537 39.421 38.000 -0.193 0.000 1.371 50 I HN 0.319 nan 8.210 nan 0.000 0.468 51 L N 7.355 128.475 121.223 -0.172 0.000 2.318 51 L HA 0.463 4.804 4.340 0.001 0.000 0.277 51 L C -0.849 175.927 176.870 -0.158 0.000 1.008 51 L CA 0.152 54.901 54.840 -0.152 0.000 0.846 51 L CB 1.048 43.022 42.059 -0.141 0.000 1.220 51 L HN 0.474 nan 8.230 nan 0.000 0.423 52 D N 4.448 124.772 120.400 -0.126 0.000 2.656 52 D HA 0.301 4.941 4.640 0.001 0.000 0.303 52 D C -0.966 175.302 176.300 -0.054 0.000 1.199 52 D CA -0.237 53.703 54.000 -0.101 0.000 0.797 52 D CB 0.283 41.029 40.800 -0.091 0.000 1.170 52 D HN 0.230 nan 8.370 nan 0.000 0.509 57 E N 2.216 122.431 120.200 0.026 0.000 1.979 57 E HA 0.330 4.680 4.350 0.001 0.000 0.285 57 E C 0.668 177.290 176.600 0.038 0.000 1.188 57 E CA 0.302 56.721 56.400 0.032 0.000 1.214 57 E CB -0.382 29.334 29.700 0.027 0.000 1.210 57 E HN 0.490 nan 8.360 nan 0.000 0.477 58 I N -2.095 118.498 120.570 0.040 0.000 3.240 58 I HA -0.207 3.963 4.170 0.001 0.000 0.345 58 I C 0.659 176.792 176.117 0.027 0.000 0.530 58 I CA -0.114 61.211 61.300 0.042 0.000 0.982 58 I CB -0.824 37.200 38.000 0.040 0.000 3.872 58 I HN 0.036 nan 8.210 nan 0.000 1.054 59 D N 2.936 123.348 120.400 0.020 0.000 2.149 59 D HA -0.063 4.577 4.640 0.001 0.000 0.198 59 D C 2.191 178.490 176.300 -0.002 0.000 0.990 59 D CA 2.339 56.346 54.000 0.010 0.000 0.839 59 D CB -0.298 40.510 40.800 0.012 0.000 0.948 59 D HN 0.641 nan 8.370 nan 0.000 0.460 60 G N 0.585 109.383 108.800 -0.003 0.000 2.446 60 G HA2 -0.215 3.745 3.960 0.001 0.000 0.217 60 G HA3 -0.215 3.745 3.960 0.001 0.000 0.217 60 G C 1.750 176.638 174.900 -0.020 0.000 1.168 60 G CA 0.450 45.537 45.100 -0.022 0.000 0.771 60 G HN 0.272 nan 8.290 nan 0.000 0.551 61 L N -0.002 121.224 121.223 0.005 0.000 2.046 61 L HA -0.051 4.289 4.340 0.001 0.000 0.208 61 L C 2.938 179.803 176.870 -0.009 0.000 1.077 61 L CA 1.048 55.892 54.840 0.007 0.000 0.747 61 L CB -0.335 41.745 42.059 0.034 0.000 0.896 61 L HN 0.132 nan 8.230 nan 0.000 0.432 62 E N -0.068 120.129 120.200 -0.006 0.000 2.106 62 E HA -0.145 4.206 4.350 0.001 0.000 0.192 62 E C 2.370 178.953 176.600 -0.028 0.000 0.984 62 E CA 0.983 57.376 56.400 -0.011 0.000 0.806 62 E CB -0.159 29.541 29.700 -0.001 0.000 0.750 62 E HN 0.280 nan 8.360 nan 0.000 0.458 63 V N 1.561 121.453 119.914 -0.037 0.000 2.255 63 V HA -0.300 3.821 4.120 0.001 0.000 0.247 63 V C 2.480 178.512 176.094 -0.102 0.000 1.051 63 V CA 2.031 64.293 62.300 -0.063 0.000 1.018 63 V CB -0.899 30.884 31.823 -0.066 0.000 0.641 63 V HN 0.264 nan 8.190 nan 0.000 0.445 64 A N -0.581 122.183 122.820 -0.094 0.000 1.877 64 A HA -0.278 4.043 4.320 0.001 0.000 0.216 64 A C 2.339 179.863 177.584 -0.099 0.000 1.186 64 A CA 2.223 54.193 52.037 -0.112 0.000 0.620 64 A CB -0.566 18.386 19.000 -0.080 0.000 0.822 64 A HN 0.512 nan 8.150 nan 0.000 0.443 65 K N -1.065 119.297 120.400 -0.064 0.000 2.044 65 K HA -0.177 4.143 4.320 0.001 0.000 0.210 65 K C 2.052 178.621 176.600 -0.052 0.000 1.049 65 K CA 2.032 58.290 56.287 -0.048 0.000 0.927 65 K CB -0.316 32.167 32.500 -0.028 0.000 0.713 65 K HN 0.493 nan 8.250 nan 0.000 0.443 66 T N 1.127 115.648 114.554 -0.055 0.000 2.812 66 T HA -0.044 4.307 4.350 0.001 0.000 0.264 66 T C 1.814 176.476 174.700 -0.064 0.000 1.042 66 T CA 1.179 63.255 62.100 -0.039 0.000 1.140 66 T CB -0.075 68.779 68.868 -0.023 0.000 0.870 66 T HN 0.177 nan 8.240 nan 0.000 0.445 67 I N 0.589 121.062 120.570 -0.163 0.000 2.286 67 I HA -0.138 4.032 4.170 0.001 0.000 0.248 67 I C 2.680 178.694 176.117 -0.172 0.000 1.115 67 I CA 0.980 62.090 61.300 -0.317 0.000 1.392 67 I CB -0.161 37.471 38.000 -0.615 0.000 1.065 67 I HN 0.010 nan 8.210 nan 0.000 0.418 68 R N 1.028 121.456 120.500 -0.121 0.000 2.235 68 R HA -0.074 4.266 4.340 0.001 0.000 0.213 68 R C 2.004 178.288 176.300 -0.027 0.000 1.059 68 R CA 0.714 56.773 56.100 -0.069 0.000 0.997 68 R CB -0.324 29.938 30.300 -0.063 0.000 0.884 68 R HN 0.451 nan 8.270 nan 0.000 0.462 69 K N -0.285 120.106 120.400 -0.016 0.000 2.063 69 K HA -0.119 4.201 4.320 0.001 0.000 0.208 69 K C 1.748 178.364 176.600 0.027 0.000 1.048 69 K CA 2.090 58.382 56.287 0.007 0.000 0.928 69 K CB -0.030 32.479 32.500 0.014 0.000 0.713 69 K HN 0.301 nan 8.250 nan 0.000 0.442 70 T N -3.655 110.932 114.554 0.054 0.000 2.971 70 T HA 0.114 4.464 4.350 0.001 0.000 0.252 70 T C 0.609 175.373 174.700 0.107 0.000 1.022 70 T CA -0.422 61.732 62.100 0.089 0.000 0.980 70 T CB 0.723 69.677 68.868 0.142 0.000 1.044 70 T HN -0.011 nan 8.240 nan 0.000 0.501 71 S N 0.704 116.459 115.700 0.092 0.000 2.540 71 S HA 0.514 4.984 4.470 0.001 0.000 0.275 71 S C 0.366 174.980 174.600 0.024 0.000 1.123 71 S CA -0.202 58.063 58.200 0.109 0.000 0.907 71 S CB 1.809 65.179 63.200 0.283 0.000 1.081 71 S HN 0.335 nan 8.310 nan 0.000 0.476 72 S N 2.554 118.271 115.700 0.028 0.000 2.597 72 S HA 0.177 4.647 4.470 0.001 0.000 0.224 72 S C 0.626 175.222 174.600 -0.007 0.000 0.955 72 S CA -0.183 58.017 58.200 -0.001 0.000 0.933 72 S CB 0.015 63.218 63.200 0.004 0.000 0.788 72 S HN 0.854 nan 8.310 nan 0.000 0.488 73 V N 4.301 124.220 119.914 0.009 0.000 2.625 73 V HA 0.145 4.266 4.120 0.001 0.000 0.305 73 V C -2.315 173.750 176.094 -0.048 0.000 1.055 73 V CA -1.565 60.736 62.300 0.001 0.000 1.209 73 V CB 0.149 31.999 31.823 0.045 0.000 0.877 73 V HN 0.268 nan 8.190 nan 0.000 0.489 74 P HA 0.200 nan 4.420 nan 0.000 0.264 74 P C -0.632 176.617 177.300 -0.087 0.000 1.193 74 P CA 0.499 63.562 63.100 -0.061 0.000 0.763 74 P CB 0.254 31.921 31.700 -0.055 0.000 0.810 75 I N 3.701 124.216 120.570 -0.091 0.000 2.418 75 I HA 0.335 4.505 4.170 0.001 0.000 0.287 75 I C 0.060 176.117 176.117 -0.100 0.000 1.008 75 I CA -0.806 60.428 61.300 -0.109 0.000 1.104 75 I CB 1.812 39.742 38.000 -0.118 0.000 1.264 75 I HN 0.161 nan 8.210 nan 0.000 0.438 76 L N 7.330 128.479 121.223 -0.123 0.000 2.294 76 L HA 0.545 4.886 4.340 0.001 0.000 0.283 76 L C -0.560 176.204 176.870 -0.177 0.000 1.015 76 L CA -0.331 54.430 54.840 -0.132 0.000 0.831 76 L CB 0.833 42.806 42.059 -0.143 0.000 1.217 76 L HN 0.620 nan 8.230 nan 0.000 0.420 77 M N 5.475 124.958 119.600 -0.196 0.000 2.249 77 M HA 0.404 4.884 4.480 0.001 0.000 0.351 77 M C -0.928 175.098 176.300 -0.457 0.000 1.180 77 M CA -0.237 54.879 55.300 -0.307 0.000 1.127 77 M CB 1.475 33.882 32.600 -0.322 0.000 1.546 77 M HN 0.506 nan 8.290 nan 0.000 0.461 78 L N 1.432 122.403 121.223 -0.420 0.000 2.386 78 L HA 0.678 5.018 4.340 0.001 0.000 0.271 78 L C -0.503 176.177 176.870 -0.316 0.000 0.993 78 L CA -0.391 54.227 54.840 -0.370 0.000 0.819 78 L CB 2.256 44.142 42.059 -0.288 0.000 1.294 78 L HN 0.728 nan 8.230 nan 0.000 0.414 79 S N 0.364 115.927 115.700 -0.228 0.000 2.558 79 S HA 0.497 4.967 4.470 0.001 0.000 0.277 79 S C 0.259 174.887 174.600 0.046 0.000 1.143 79 S CA 0.211 58.358 58.200 -0.088 0.000 0.865 79 S CB 1.733 64.865 63.200 -0.115 0.000 1.102 79 S HN 0.710 nan 8.310 nan 0.000 0.454 80 A N 3.050 125.913 122.820 0.071 0.000 2.066 80 A HA 0.192 4.513 4.320 0.001 0.000 0.218 80 A C 0.716 178.365 177.584 0.109 0.000 1.157 80 A CA 0.877 52.968 52.037 0.090 0.000 0.670 80 A CB -0.341 18.700 19.000 0.068 0.000 0.804 80 A HN 0.684 nan 8.150 nan 0.000 0.453 81 K N 1.151 121.631 120.400 0.133 0.000 2.368 81 K HA 0.175 4.496 4.320 0.001 0.000 0.282 81 K C -0.574 176.150 176.600 0.207 0.000 1.035 81 K CA 0.536 56.914 56.287 0.153 0.000 0.973 81 K CB 0.432 33.035 32.500 0.172 0.000 0.957 81 K HN 0.458 nan 8.250 nan 0.000 0.474 82 D N 0.008 120.488 120.400 0.134 0.000 2.582 82 D HA -0.036 4.604 4.640 0.001 0.000 0.246 82 D C 0.022 176.348 176.300 0.043 0.000 1.334 82 D CA -0.375 53.691 54.000 0.109 0.000 0.805 82 D CB -0.032 40.827 40.800 0.099 0.000 1.087 82 D HN 0.297 nan 8.370 nan 0.000 0.499 83 S N -0.587 115.138 115.700 0.041 0.000 2.652 83 S HA 0.196 4.666 4.470 0.001 0.000 0.270 83 S C 1.218 175.819 174.600 0.002 0.000 1.243 83 S CA -0.510 57.710 58.200 0.033 0.000 0.999 83 S CB 2.500 65.737 63.200 0.060 0.000 0.973 83 S HN 0.138 nan 8.310 nan 0.000 0.544 84 E N 0.826 121.035 120.200 0.014 0.000 2.077 84 E HA -0.223 4.128 4.350 0.001 0.000 0.193 84 E C 1.644 178.239 176.600 -0.009 0.000 0.989 84 E CA 1.289 57.678 56.400 -0.019 0.000 0.800 84 E CB -0.297 29.404 29.700 0.002 0.000 0.746 84 E HN 0.808 nan 8.360 nan 0.000 0.452 85 F N 1.992 121.896 119.950 -0.076 0.000 2.126 85 F HA -0.240 4.288 4.527 0.002 0.000 0.299 85 F C 1.855 177.599 175.800 -0.093 0.000 1.096 85 F CA 2.027 59.987 58.000 -0.066 0.000 1.255 85 F CB -0.049 38.928 39.000 -0.038 0.000 0.997 85 F HN 0.033 nan 8.300 nan 0.000 0.479 86 D N 0.504 121.029 120.400 0.209 0.000 2.097 86 D HA -0.159 4.481 4.640 0.001 0.000 0.197 86 D C 2.152 178.278 176.300 -0.290 0.000 0.984 86 D CA 1.395 55.460 54.000 0.109 0.000 0.826 86 D CB -0.315 40.564 40.800 0.131 0.000 0.973 86 D HN 0.365 nan 8.370 nan 0.000 0.460 87 K N 0.458 120.526 120.400 -0.555 0.000 2.026 87 K HA -0.073 4.248 4.320 0.001 0.000 0.208 87 K C 2.264 178.596 176.600 -0.445 0.000 1.048 87 K CA 0.586 56.335 56.287 -0.896 0.000 0.929 87 K CB -0.134 31.998 32.500 -0.615 0.000 0.713 87 K HN -0.057 nan 8.250 nan 0.000 0.439 88 V N 1.366 121.092 119.914 -0.313 0.000 2.295 88 V HA -0.246 3.874 4.120 0.001 0.000 0.246 88 V C 2.175 178.109 176.094 -0.268 0.000 1.049 88 V CA 1.632 63.781 62.300 -0.252 0.000 1.024 88 V CB -0.311 31.368 31.823 -0.240 0.000 0.648 88 V HN 0.279 nan 8.190 nan 0.000 0.447 89 I N 0.843 121.189 120.570 -0.374 0.000 2.315 89 I HA -0.069 4.101 4.170 0.001 0.000 0.248 89 I C 2.301 178.339 176.117 -0.131 0.000 1.117 89 I CA 1.655 62.758 61.300 -0.327 0.000 1.404 89 I CB -0.732 36.959 38.000 -0.515 0.000 1.071 89 I HN 0.231 nan 8.210 nan 0.000 0.419 90 G N 0.519 109.289 108.800 -0.050 0.000 2.446 90 G HA2 -0.231 3.729 3.960 0.001 0.000 0.217 90 G HA3 -0.231 3.729 3.960 0.001 0.000 0.217 90 G C 1.661 176.586 174.900 0.041 0.000 1.168 90 G CA 1.160 46.317 45.100 0.095 0.000 0.771 90 G HN 0.431 nan 8.290 nan 0.000 0.551 91 L N 0.091 121.313 121.223 -0.001 0.000 2.017 91 L HA -0.045 4.295 4.340 0.001 0.000 0.208 91 L C 2.977 179.822 176.870 -0.042 0.000 1.073 91 L CA 1.084 55.914 54.840 -0.017 0.000 0.745 91 L CB -0.391 41.644 42.059 -0.040 0.000 0.894 91 L HN 0.116 nan 8.230 nan 0.000 0.432 92 E N 0.395 120.553 120.200 -0.070 0.000 2.085 92 E HA -0.210 4.141 4.350 0.001 0.000 0.194 92 E C 2.218 178.785 176.600 -0.055 0.000 0.994 92 E CA 1.294 57.651 56.400 -0.071 0.000 0.801 92 E CB -0.320 29.320 29.700 -0.100 0.000 0.743 92 E HN 0.475 nan 8.360 nan 0.000 0.453 93 L N -0.701 120.491 121.223 -0.051 0.000 2.622 93 L HA -0.001 4.340 4.340 0.001 0.000 0.233 93 L C 1.461 178.307 176.870 -0.039 0.000 1.156 93 L CA 0.716 55.532 54.840 -0.040 0.000 0.866 93 L CB 0.056 42.096 42.059 -0.031 0.000 0.980 93 L HN 0.313 nan 8.230 nan 0.000 0.448 94 G N -1.498 107.279 108.800 -0.037 0.000 2.318 94 G HA2 -0.152 3.808 3.960 0.001 0.000 0.172 94 G HA3 -0.152 3.808 3.960 0.001 0.000 0.172 94 G C 0.405 175.280 174.900 -0.042 0.000 1.002 94 G CA -0.270 44.805 45.100 -0.043 0.000 0.697 94 G HN 0.375 nan 8.290 nan 0.000 0.483 95 A N 0.662 123.466 122.820 -0.028 0.000 2.561 95 A HA 0.453 4.773 4.320 0.001 0.000 0.234 95 A C 1.116 178.691 177.584 -0.015 0.000 1.055 95 A CA 1.149 53.174 52.037 -0.020 0.000 0.756 95 A CB 0.213 19.226 19.000 0.021 0.000 0.986 95 A HN 0.251 nan 8.150 nan 0.000 0.505 96 D N -0.137 120.248 120.400 -0.026 0.000 2.305 96 D HA 0.049 4.689 4.640 0.001 0.000 0.206 96 D C -0.214 176.083 176.300 -0.005 0.000 0.974 96 D CA 0.967 54.954 54.000 -0.021 0.000 0.871 96 D CB 0.427 41.208 40.800 -0.032 0.000 0.947 96 D HN 0.646 nan 8.370 nan 0.000 0.516 97 D N -1.414 118.988 120.400 0.004 0.000 2.622 97 D HA 0.205 4.845 4.640 0.001 0.000 0.255 97 D C -1.946 174.400 176.300 0.076 0.000 1.246 97 D CA -0.639 53.379 54.000 0.030 0.000 0.795 97 D CB 1.649 42.446 40.800 -0.004 0.000 1.369 97 D HN -0.219 nan 8.370 nan 0.000 0.425 98 Y N 1.339 121.611 120.300 -0.045 0.000 2.362 98 Y HA 0.537 5.087 4.550 -0.000 0.000 0.326 98 Y C -1.757 174.125 175.900 -0.030 0.000 1.083 98 Y CA -0.508 57.567 58.100 -0.041 0.000 1.073 98 Y CB 1.365 39.807 38.460 -0.031 0.000 1.211 98 Y HN 0.169 nan 8.280 nan 0.000 0.433 99 V N 5.194 125.107 119.914 -0.001 0.000 2.540 99 V HA 0.492 4.613 4.120 0.001 0.000 0.302 99 V C -0.189 175.927 176.094 0.037 0.000 1.035 99 V CA -0.645 61.678 62.300 0.039 0.000 0.873 99 V CB 2.146 33.933 31.823 -0.060 0.000 0.992 99 V HN 0.847 nan 8.190 nan 0.000 0.428 100 T N 1.839 116.482 114.554 0.149 0.000 2.913 100 T HA 0.514 4.864 4.350 0.001 0.000 0.287 100 T C -0.374 174.437 174.700 0.184 0.000 1.008 100 T CA -0.813 61.384 62.100 0.162 0.000 1.067 100 T CB 1.112 70.088 68.868 0.179 0.000 0.996 100 T HN 0.524 nan 8.240 nan 0.000 0.513 101 K N 2.695 123.199 120.400 0.173 0.000 2.185 101 K HA 0.443 4.764 4.320 0.001 0.000 0.269 101 K C -2.258 174.406 176.600 0.107 0.000 0.987 101 K CA -1.771 54.640 56.287 0.206 0.000 0.865 101 K CB 1.213 33.828 32.500 0.191 0.000 1.090 101 K HN 0.581 nan 8.250 nan 0.000 0.450 102 P HA 0.280 nan 4.420 nan 0.000 0.279 102 P C -1.018 176.302 177.300 0.033 0.000 1.252 102 P CA -0.473 62.612 63.100 -0.024 0.000 0.811 102 P CB 0.483 32.118 31.700 -0.108 0.000 1.035 103 F N -1.732 118.229 119.950 0.018 0.000 2.598 103 F HA 0.647 5.176 4.527 0.002 0.000 0.327 103 F C 0.201 176.015 175.800 0.023 0.000 1.057 103 F CA -1.509 56.502 58.000 0.019 0.000 0.957 103 F CB 0.846 39.853 39.000 0.012 0.000 1.278 103 F HN 0.239 nan 8.300 nan 0.000 0.484 104 S N 1.626 117.461 115.700 0.226 0.000 2.499 104 S HA 0.182 4.652 4.470 0.001 0.000 0.275 104 S C 0.742 175.519 174.600 0.295 0.000 1.257 104 S CA -0.581 57.711 58.200 0.153 0.000 1.050 104 S CB 0.075 63.344 63.200 0.115 0.000 0.937 104 S HN 0.706 nan 8.310 nan 0.000 0.490 105 N N 4.947 123.773 118.700 0.211 0.000 2.104 105 N HA -0.094 4.647 4.740 0.001 0.000 0.190 105 N C 1.667 177.291 175.510 0.190 0.000 1.024 105 N CA 1.196 54.404 53.050 0.263 0.000 0.853 105 N CB -0.356 38.235 38.487 0.173 0.000 1.008 105 N HN 0.614 nan 8.380 nan 0.000 0.424 106 R N 1.058 121.637 120.500 0.132 0.000 2.162 106 R HA -0.156 4.185 4.340 0.001 0.000 0.153 106 R C 1.718 178.076 176.300 0.097 0.000 0.733 106 R CA 0.923 57.081 56.100 0.097 0.000 1.357 106 R CB -1.204 29.140 30.300 0.073 0.000 0.576 106 R HN 0.345 nan 8.270 nan 0.000 0.609 107 E N 0.368 120.617 120.200 0.083 0.000 2.639 107 E HA -0.332 4.018 4.350 0.001 0.000 0.252 107 E C 1.846 178.481 176.600 0.058 0.000 1.088 107 E CA 2.520 58.962 56.400 0.070 0.000 1.348 107 E CB -0.356 29.394 29.700 0.082 0.000 1.203 107 E HN 0.283 nan 8.360 nan 0.000 0.460 108 L N 0.873 122.144 121.223 0.079 0.000 2.046 108 L HA -0.203 4.137 4.340 0.001 0.000 0.208 108 L C 2.401 179.278 176.870 0.010 0.000 1.077 108 L CA 2.237 57.081 54.840 0.007 0.000 0.747 108 L CB -0.508 41.538 42.059 -0.021 0.000 0.896 108 L HN 0.261 nan 8.230 nan 0.000 0.432 109 Q N -0.629 119.209 119.800 0.063 0.000 2.096 109 Q HA -0.206 4.135 4.340 0.001 0.000 0.204 109 Q C 2.249 178.291 176.000 0.069 0.000 0.982 109 Q CA 1.916 57.770 55.803 0.084 0.000 0.850 109 Q CB -0.376 28.419 28.738 0.096 0.000 0.901 109 Q HN 0.726 nan 8.270 nan 0.000 0.422 110 A N 0.762 123.613 122.820 0.052 0.000 1.969 110 A HA -0.148 4.173 4.320 0.001 0.000 0.218 110 A C 1.925 179.525 177.584 0.027 0.000 1.169 110 A CA 1.037 53.099 52.037 0.041 0.000 0.635 110 A CB -0.257 18.765 19.000 0.037 0.000 0.810 110 A HN 0.195 nan 8.150 nan 0.000 0.445 111 R N -0.764 119.743 120.500 0.012 0.000 2.090 111 R HA -0.037 4.303 4.340 0.001 0.000 0.228 111 R C 1.985 178.270 176.300 -0.024 0.000 1.110 111 R CA 1.296 57.391 56.100 -0.008 0.000 0.973 111 R CB -0.427 29.860 30.300 -0.022 0.000 0.869 111 R HN 0.382 nan 8.270 nan 0.000 0.440 112 V N 1.536 121.430 119.914 -0.034 0.000 2.358 112 V HA -0.251 3.870 4.120 0.001 0.000 0.246 112 V C 1.987 178.071 176.094 -0.016 0.000 1.047 112 V CA 1.745 64.003 62.300 -0.070 0.000 1.035 112 V CB -0.317 31.430 31.823 -0.126 0.000 0.658 112 V HN 0.295 nan 8.190 nan 0.000 0.452 113 K N 0.470 120.899 120.400 0.049 0.000 2.057 113 K HA -0.113 4.208 4.320 0.001 0.000 0.207 113 K C 2.311 178.932 176.600 0.035 0.000 1.049 113 K CA 1.521 57.852 56.287 0.074 0.000 0.931 113 K CB -0.484 32.065 32.500 0.082 0.000 0.714 113 K HN 0.460 nan 8.250 nan 0.000 0.440 114 A N 1.420 124.251 122.820 0.019 0.000 1.902 114 A HA -0.142 4.179 4.320 0.001 0.000 0.217 114 A C 2.153 179.737 177.584 0.001 0.000 1.181 114 A CA 1.255 53.297 52.037 0.010 0.000 0.623 114 A CB -0.679 18.325 19.000 0.006 0.000 0.818 114 A HN 0.173 nan 8.150 nan 0.000 0.443 115 L N -0.740 120.476 121.223 -0.011 0.000 2.017 115 L HA -0.187 4.153 4.340 0.001 0.000 0.208 115 L C 2.600 179.460 176.870 -0.018 0.000 1.073 115 L CA 1.248 56.075 54.840 -0.023 0.000 0.745 115 L CB -0.448 41.584 42.059 -0.044 0.000 0.894 115 L HN 0.406 nan 8.230 nan 0.000 0.432 116 L N -0.798 120.417 121.223 -0.013 0.000 2.083 116 L HA -0.226 4.114 4.340 0.001 0.000 0.209 116 L C 2.793 179.671 176.870 0.013 0.000 1.083 116 L CA 1.047 55.887 54.840 0.001 0.000 0.752 116 L CB -0.534 41.540 42.059 0.025 0.000 0.899 116 L HN 0.268 nan 8.230 nan 0.000 0.433 117 R N 0.159 120.669 120.500 0.016 0.000 2.096 117 R HA -0.126 4.214 4.340 0.001 0.000 0.235 117 R C 2.219 178.524 176.300 0.008 0.000 1.127 117 R CA 1.188 57.298 56.100 0.015 0.000 0.968 117 R CB 0.039 30.349 30.300 0.016 0.000 0.861 117 R HN 0.269 nan 8.270 nan 0.000 0.440 118 R N -0.787 119.714 120.500 0.003 0.000 2.276 118 R HA 0.115 4.455 4.340 0.001 0.000 0.196 118 R C 1.204 177.503 176.300 -0.002 0.000 0.961 118 R CA 0.534 56.634 56.100 -0.000 0.000 1.024 118 R CB 0.529 30.827 30.300 -0.004 0.000 0.940 118 R HN 0.131 nan 8.270 nan 0.000 0.480 119 S N 0.402 116.101 115.700 -0.002 0.000 2.523 119 S HA -0.003 4.468 4.470 0.001 0.000 0.217 119 S C 0.369 174.970 174.600 0.003 0.000 0.996 119 S CA -0.304 57.895 58.200 -0.002 0.000 0.921 119 S CB 0.508 63.703 63.200 -0.008 0.000 0.829 119 S HN 0.388 nan 8.310 nan 0.000 0.495 120 Q N 0.000 119.804 119.800 0.006 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 120 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 120 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481