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 1nxo_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKILIVDDEK PISDIIKFNM TKEGYEVVTA FNGREALEQF EAEQPDIIIL DATA SEQUENCE DLMXXXIDGL 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 0.000 176.709 176.600 0.181 0.000 0.988 2 K CA 0.000 56.394 56.287 0.178 0.000 0.838 2 K CB 0.000 32.651 32.500 0.252 0.000 1.064 3 K N 2.439 122.881 120.400 0.070 0.000 2.323 3 K HA 0.553 4.872 4.320 -0.002 0.000 0.259 3 K C -0.836 175.737 176.600 -0.045 0.000 0.947 3 K CA -0.539 55.765 56.287 0.028 0.000 0.819 3 K CB 0.910 33.420 32.500 0.018 0.000 1.109 3 K HN 0.510 nan 8.250 nan 0.000 0.429 4 I N 5.184 125.711 120.570 -0.073 0.000 2.406 4 I HA 0.231 4.400 4.170 -0.002 0.000 0.290 4 I C -0.762 175.307 176.117 -0.080 0.000 0.999 4 I CA -1.265 59.953 61.300 -0.137 0.000 1.124 4 I CB 1.653 39.511 38.000 -0.236 0.000 1.289 4 I HN 0.462 nan 8.210 nan 0.000 0.441 5 L N 8.442 129.621 121.223 -0.073 0.000 2.264 5 L HA 0.539 4.878 4.340 -0.002 0.000 0.289 5 L C -0.703 176.106 176.870 -0.102 0.000 1.044 5 L CA 0.131 54.933 54.840 -0.063 0.000 0.807 5 L CB 0.670 42.716 42.059 -0.022 0.000 1.192 5 L HN 0.393 nan 8.230 nan 0.000 0.425 6 I N 6.179 126.675 120.570 -0.123 0.000 2.312 6 I HA 0.311 4.480 4.170 -0.002 0.000 0.290 6 I C -0.681 175.310 176.117 -0.210 0.000 1.008 6 I CA -0.723 60.486 61.300 -0.153 0.000 1.226 6 I CB 1.551 39.470 38.000 -0.134 0.000 1.371 6 I HN 0.279 nan 8.210 nan 0.000 0.468 7 V N 5.693 125.495 119.914 -0.185 0.000 2.294 7 V HA 0.407 4.526 4.120 -0.002 0.000 0.272 7 V C -0.463 175.528 176.094 -0.173 0.000 1.027 7 V CA -0.276 61.908 62.300 -0.193 0.000 0.823 7 V CB 1.125 32.870 31.823 -0.131 0.000 1.030 7 V HN 0.654 nan 8.190 nan 0.000 0.457 8 D N 3.017 123.286 120.400 -0.218 0.000 2.990 8 D HA 0.227 4.866 4.640 -0.002 0.000 0.227 8 D C -0.244 176.052 176.300 -0.007 0.000 1.249 8 D CA -0.329 53.612 54.000 -0.099 0.000 0.891 8 D CB 2.631 43.391 40.800 -0.066 0.000 1.647 8 D HN 0.605 nan 8.370 nan 0.000 0.530 9 D N 1.320 121.765 120.400 0.075 0.000 2.339 9 D HA 0.004 4.643 4.640 -0.002 0.000 0.217 9 D C -0.264 176.153 176.300 0.194 0.000 1.050 9 D CA 0.246 54.350 54.000 0.173 0.000 0.856 9 D CB 0.168 41.034 40.800 0.109 0.000 0.922 9 D HN 0.328 nan 8.370 nan 0.000 0.518 10 E N 0.537 120.836 120.200 0.165 0.000 2.073 10 E HA 0.179 4.528 4.350 -0.002 0.000 0.269 10 E C 0.478 177.192 176.600 0.190 0.000 0.917 10 E CA -0.627 55.858 56.400 0.142 0.000 0.757 10 E CB 2.146 31.903 29.700 0.095 0.000 1.111 10 E HN -0.138 nan 8.360 nan 0.000 0.410 11 K N 4.332 124.848 120.400 0.193 0.000 2.044 11 K HA -0.139 4.180 4.320 -0.002 0.000 0.210 11 K C -0.983 175.706 176.600 0.148 0.000 1.049 11 K CA 1.748 58.160 56.287 0.209 0.000 0.927 11 K CB -0.785 31.750 32.500 0.060 0.000 0.713 11 K HN 0.260 nan 8.250 nan 0.000 0.443 12 P HA -0.146 nan 4.420 nan 0.000 0.216 12 P C 1.433 178.783 177.300 0.085 0.000 1.153 12 P CA 1.628 64.767 63.100 0.066 0.000 0.858 12 P CB -0.102 31.622 31.700 0.040 0.000 0.789 13 I N -2.732 117.900 120.570 0.104 0.000 2.480 13 I HA -0.075 4.094 4.170 -0.002 0.000 0.251 13 I C 2.220 178.426 176.117 0.149 0.000 1.124 13 I CA 1.294 62.673 61.300 0.132 0.000 1.444 13 I CB -0.727 37.363 38.000 0.149 0.000 1.098 13 I HN -0.184 nan 8.210 nan 0.000 0.428 14 S N 1.111 116.891 115.700 0.133 0.000 2.372 14 S HA -0.282 4.187 4.470 -0.002 0.000 0.227 14 S C 1.784 176.465 174.600 0.136 0.000 1.044 14 S CA 2.357 60.622 58.200 0.108 0.000 1.050 14 S CB -0.676 62.617 63.200 0.155 0.000 0.901 14 S HN 0.628 nan 8.310 nan 0.000 0.447 15 D N 0.754 121.246 120.400 0.153 0.000 2.117 15 D HA -0.021 4.618 4.640 -0.002 0.000 0.197 15 D C 1.905 178.303 176.300 0.164 0.000 0.987 15 D CA 1.074 55.162 54.000 0.146 0.000 0.829 15 D CB -0.386 40.478 40.800 0.106 0.000 0.961 15 D HN 0.472 nan 8.370 nan 0.000 0.460 16 I N 0.609 121.268 120.570 0.149 0.000 2.202 16 I HA -0.213 3.956 4.170 -0.002 0.000 0.242 16 I C 2.373 178.649 176.117 0.266 0.000 1.091 16 I CA 0.749 62.160 61.300 0.184 0.000 1.368 16 I CB -0.072 38.004 38.000 0.126 0.000 1.058 16 I HN -0.054 nan 8.210 nan 0.000 0.410 17 I N 0.510 121.220 120.570 0.233 0.000 2.252 17 I HA -0.300 3.869 4.170 -0.002 0.000 0.245 17 I C 2.605 178.813 176.117 0.152 0.000 1.102 17 I CA 1.295 62.711 61.300 0.195 0.000 1.385 17 I CB -0.407 37.658 38.000 0.108 0.000 1.064 17 I HN 0.198 nan 8.210 nan 0.000 0.414 18 K N 1.140 121.627 120.400 0.146 0.000 2.032 18 K HA -0.266 4.053 4.320 -0.002 0.000 0.209 18 K C 2.287 178.980 176.600 0.155 0.000 1.048 18 K CA 1.876 58.240 56.287 0.128 0.000 0.927 18 K CB -0.312 32.267 32.500 0.131 0.000 0.712 18 K HN 0.173 nan 8.250 nan 0.000 0.441 19 F N 1.866 121.857 119.950 0.069 0.000 2.095 19 F HA -0.210 4.317 4.527 -0.001 0.000 0.298 19 F C 1.494 177.335 175.800 0.067 0.000 1.104 19 F CA 2.251 60.288 58.000 0.061 0.000 1.232 19 F CB -0.394 38.639 39.000 0.054 0.000 0.987 19 F HN 0.181 nan 8.300 nan 0.000 0.475 20 N N -0.579 118.167 118.700 0.078 0.000 2.171 20 N HA -0.152 4.587 4.740 -0.002 0.000 0.184 20 N C 1.832 177.332 175.510 -0.018 0.000 1.021 20 N CA 1.443 54.482 53.050 -0.017 0.000 0.854 20 N CB -0.120 38.466 38.487 0.166 0.000 0.994 20 N HN 0.195 nan 8.380 nan 0.000 0.426 21 M N 0.417 120.060 119.600 0.072 0.000 2.175 21 M HA -0.054 4.425 4.480 -0.002 0.000 0.264 21 M C 1.883 178.252 176.300 0.116 0.000 1.063 21 M CA 1.358 56.767 55.300 0.183 0.000 1.119 21 M CB -1.318 31.384 32.600 0.171 0.000 1.377 21 M HN 0.131 nan 8.290 nan 0.000 0.415 22 T N 0.867 115.425 114.554 0.007 0.000 2.708 22 T HA -0.129 4.220 4.350 -0.002 0.000 0.266 22 T C 1.932 176.547 174.700 -0.142 0.000 1.037 22 T CA 1.167 63.238 62.100 -0.048 0.000 1.146 22 T CB -0.120 68.716 68.868 -0.054 0.000 0.865 22 T HN 0.352 nan 8.240 nan 0.000 0.435 23 K N 0.596 120.837 120.400 -0.264 0.000 2.160 23 K HA -0.132 4.187 4.320 -0.002 0.000 0.206 23 K C 2.141 178.626 176.600 -0.192 0.000 1.047 23 K CA 1.125 57.239 56.287 -0.287 0.000 0.930 23 K CB -0.128 32.104 32.500 -0.446 0.000 0.720 23 K HN 0.225 nan 8.250 nan 0.000 0.450 24 E N -0.731 119.366 120.200 -0.171 0.000 2.482 24 E HA -0.028 4.321 4.350 -0.002 0.000 0.196 24 E C 0.785 177.156 176.600 -0.382 0.000 1.047 24 E CA 0.642 56.902 56.400 -0.232 0.000 0.869 24 E CB 0.301 29.891 29.700 -0.183 0.000 0.836 24 E HN 0.460 nan 8.360 nan 0.000 0.520 25 G N -0.867 107.760 108.800 -0.288 0.000 2.159 25 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.227 25 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.227 25 G C -0.173 174.577 174.900 -0.250 0.000 0.986 25 G CA 0.012 44.958 45.100 -0.258 0.000 0.651 25 G HN 0.268 nan 8.290 nan 0.000 0.523 26 Y N 0.792 121.070 120.300 -0.037 0.000 2.304 26 Y HA 0.473 5.022 4.550 -0.002 0.000 0.327 26 Y C 0.995 176.880 175.900 -0.024 0.000 1.209 26 Y CA -0.219 57.864 58.100 -0.028 0.000 1.299 26 Y CB 0.743 39.187 38.460 -0.028 0.000 1.249 26 Y HN 0.240 nan 8.280 nan 0.000 0.519 27 E N 1.911 122.206 120.200 0.158 0.000 2.259 27 E HA 0.344 4.693 4.350 -0.002 0.000 0.281 27 E C -1.531 175.115 176.600 0.077 0.000 1.037 27 E CA -0.400 56.052 56.400 0.086 0.000 0.854 27 E CB 0.731 30.466 29.700 0.057 0.000 1.051 27 E HN 0.385 nan 8.360 nan 0.000 0.409 28 V N 5.804 125.752 119.914 0.056 0.000 2.459 28 V HA 0.336 4.455 4.120 -0.002 0.000 0.295 28 V C -0.147 175.960 176.094 0.021 0.000 1.029 28 V CA -0.708 61.611 62.300 0.033 0.000 0.874 28 V CB 1.403 33.251 31.823 0.042 0.000 0.985 28 V HN 0.590 nan 8.190 nan 0.000 0.438 29 V N 1.911 121.825 119.914 -0.001 0.000 2.715 29 V HA 0.977 5.095 4.120 -0.002 0.000 0.310 29 V C -0.127 175.939 176.094 -0.046 0.000 1.054 29 V CA -0.435 61.863 62.300 -0.004 0.000 0.928 29 V CB 1.917 33.740 31.823 0.000 0.000 1.007 29 V HN 0.920 nan 8.190 nan 0.000 0.437 30 T N 0.538 115.056 114.554 -0.059 0.000 2.887 30 T HA 0.934 5.283 4.350 -0.002 0.000 0.288 30 T C -0.324 174.223 174.700 -0.255 0.000 1.021 30 T CA -0.210 61.762 62.100 -0.212 0.000 1.000 30 T CB 1.738 70.469 68.868 -0.229 0.000 1.034 30 T HN 1.919 nan 8.240 nan 0.000 0.467 31 A N 1.164 123.712 122.820 -0.454 0.000 2.449 31 A HA 0.786 5.105 4.320 -0.002 0.000 0.302 31 A C -0.682 176.571 177.584 -0.552 0.000 1.048 31 A CA -0.939 50.918 52.037 -0.299 0.000 0.708 31 A CB 0.936 19.865 19.000 -0.118 0.000 1.274 31 A HN 0.792 nan 8.150 nan 0.000 0.410 32 F N 0.873 120.831 119.950 0.013 0.000 2.706 32 F HA 0.219 4.746 4.527 -0.000 0.000 0.313 32 F C 1.010 176.816 175.800 0.009 0.000 1.096 32 F CA 0.163 58.170 58.000 0.011 0.000 1.219 32 F CB 0.408 39.415 39.000 0.013 0.000 1.051 32 F HN 0.768 nan 8.300 nan 0.000 0.568 33 N N -1.653 117.118 118.700 0.118 0.000 3.039 33 N HA 0.270 5.009 4.740 -0.002 0.000 0.257 33 N C 0.885 176.416 175.510 0.034 0.000 1.497 33 N CA -0.411 52.681 53.050 0.071 0.000 0.861 33 N CB 0.953 39.488 38.487 0.080 0.000 1.479 33 N HN -0.104 nan 8.380 nan 0.000 0.547 34 G N 0.336 109.151 108.800 0.025 0.000 2.418 34 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.217 34 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.217 34 G C 1.426 176.339 174.900 0.020 0.000 1.158 34 G CA 0.858 45.964 45.100 0.011 0.000 0.771 34 G HN 0.681 nan 8.290 nan 0.000 0.545 35 R N 0.531 121.050 120.500 0.032 0.000 2.070 35 R HA -0.041 4.298 4.340 -0.002 0.000 0.233 35 R C 2.457 178.785 176.300 0.045 0.000 1.137 35 R CA 1.757 57.880 56.100 0.037 0.000 0.945 35 R CB -0.342 29.981 30.300 0.037 0.000 0.845 35 R HN 0.435 nan 8.270 nan 0.000 0.430 36 E N 0.014 120.245 120.200 0.052 0.000 2.118 36 E HA -0.214 4.135 4.350 -0.002 0.000 0.195 36 E C 1.980 178.605 176.600 0.042 0.000 0.992 36 E CA 1.173 57.608 56.400 0.058 0.000 0.804 36 E CB -0.161 29.592 29.700 0.088 0.000 0.741 36 E HN 0.508 nan 8.360 nan 0.000 0.458 37 A N 1.277 124.111 122.820 0.023 0.000 1.873 37 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 37 A C 2.204 179.830 177.584 0.071 0.000 1.193 37 A CA 1.372 53.418 52.037 0.014 0.000 0.629 37 A CB -0.751 18.236 19.000 -0.021 0.000 0.826 37 A HN 0.153 nan 8.150 nan 0.000 0.447 38 L N -1.020 120.248 121.223 0.075 0.000 2.093 38 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 38 L C 2.616 179.582 176.870 0.161 0.000 1.085 38 L CA 1.491 56.417 54.840 0.144 0.000 0.755 38 L CB -0.640 41.475 42.059 0.094 0.000 0.904 38 L HN 0.479 nan 8.230 nan 0.000 0.435 39 E N -0.323 119.932 120.200 0.092 0.000 2.051 39 E HA -0.233 4.116 4.350 -0.002 0.000 0.192 39 E C 2.307 178.936 176.600 0.048 0.000 0.991 39 E CA 0.994 57.430 56.400 0.060 0.000 0.799 39 E CB -0.024 29.703 29.700 0.045 0.000 0.748 39 E HN 0.440 nan 8.360 nan 0.000 0.449 40 Q N -0.018 119.819 119.800 0.061 0.000 2.119 40 Q HA -0.148 4.191 4.340 -0.002 0.000 0.201 40 Q C 2.091 178.125 176.000 0.058 0.000 0.972 40 Q CA 0.915 56.745 55.803 0.044 0.000 0.847 40 Q CB -0.415 28.345 28.738 0.036 0.000 0.903 40 Q HN 0.310 nan 8.270 nan 0.000 0.433 41 F N 2.400 122.335 119.950 -0.025 0.000 2.095 41 F HA -0.192 4.334 4.527 -0.002 0.000 0.298 41 F C 1.900 177.688 175.800 -0.019 0.000 1.104 41 F CA 1.464 59.448 58.000 -0.027 0.000 1.232 41 F CB 0.030 39.012 39.000 -0.029 0.000 0.987 41 F HN -0.037 nan 8.300 nan 0.000 0.475 42 E N 0.619 120.616 120.200 -0.339 0.000 2.107 42 E HA -0.062 4.287 4.350 -0.002 0.000 0.191 42 E C 2.371 178.807 176.600 -0.273 0.000 0.982 42 E CA 1.235 57.380 56.400 -0.426 0.000 0.809 42 E CB -0.802 28.806 29.700 -0.153 0.000 0.756 42 E HN 0.507 nan 8.360 nan 0.000 0.459 43 A N 0.904 123.634 122.820 -0.150 0.000 1.935 43 A HA -0.051 4.268 4.320 -0.002 0.000 0.214 43 A C 1.842 179.369 177.584 -0.095 0.000 1.178 43 A CA 0.868 52.848 52.037 -0.095 0.000 0.640 43 A CB 0.031 19.004 19.000 -0.045 0.000 0.825 43 A HN 0.018 nan 8.150 nan 0.000 0.447 44 E N -0.454 119.691 120.200 -0.093 0.000 2.431 44 E HA 0.027 4.376 4.350 -0.002 0.000 0.200 44 E C -0.392 176.160 176.600 -0.079 0.000 0.995 44 E CA 0.094 56.457 56.400 -0.063 0.000 0.915 44 E CB 0.008 29.692 29.700 -0.026 0.000 0.930 44 E HN 0.660 nan 8.360 nan 0.000 0.496 45 Q N 1.335 121.044 119.800 -0.150 0.000 2.443 45 Q HA -0.141 4.198 4.340 -0.002 0.000 0.337 45 Q C -2.201 173.778 176.000 -0.036 0.000 1.401 45 Q CA 0.085 55.799 55.803 -0.147 0.000 0.943 45 Q CB -1.413 27.247 28.738 -0.131 0.000 1.177 45 Q HN 0.260 nan 8.270 nan 0.000 0.394 46 P HA -0.045 nan 4.420 nan 0.000 0.269 46 P C 0.161 177.481 177.300 0.034 0.000 1.215 46 P CA -0.006 63.111 63.100 0.028 0.000 0.780 46 P CB 0.649 32.377 31.700 0.046 0.000 0.898 47 D N 0.545 120.947 120.400 0.003 0.000 2.234 47 D HA 0.072 4.711 4.640 -0.002 0.000 0.205 47 D C 0.832 177.117 176.300 -0.026 0.000 0.962 47 D CA 1.168 55.166 54.000 -0.004 0.000 0.855 47 D CB 0.529 41.324 40.800 -0.008 0.000 0.951 47 D HN 0.344 nan 8.370 nan 0.000 0.500 48 I N -0.032 120.504 120.570 -0.057 0.000 2.841 48 I HA 0.281 4.450 4.170 -0.002 0.000 0.298 48 I C -1.796 174.268 176.117 -0.088 0.000 1.304 48 I CA -0.752 60.496 61.300 -0.085 0.000 1.019 48 I CB 2.519 40.433 38.000 -0.144 0.000 1.282 48 I HN -0.335 nan 8.210 nan 0.000 0.432 49 I N 7.206 127.721 120.570 -0.092 0.000 2.436 49 I HA 0.436 4.605 4.170 -0.002 0.000 0.289 49 I C -0.773 175.265 176.117 -0.132 0.000 1.010 49 I CA -0.560 60.679 61.300 -0.101 0.000 1.098 49 I CB 1.941 39.884 38.000 -0.096 0.000 1.266 49 I HN 0.355 nan 8.210 nan 0.000 0.434 50 I N 6.771 127.253 120.570 -0.147 0.000 2.315 50 I HA 0.279 4.448 4.170 -0.002 0.000 0.291 50 I C -0.830 175.189 176.117 -0.162 0.000 1.006 50 I CA -0.555 60.643 61.300 -0.171 0.000 1.265 50 I CB 1.479 39.365 38.000 -0.191 0.000 1.387 50 I HN 0.308 nan 8.210 nan 0.000 0.475 51 L N 7.336 128.458 121.223 -0.168 0.000 2.342 51 L HA 0.491 4.830 4.340 -0.002 0.000 0.276 51 L C -0.975 175.801 176.870 -0.157 0.000 0.997 51 L CA 0.068 54.819 54.840 -0.148 0.000 0.838 51 L CB 1.182 43.160 42.059 -0.135 0.000 1.224 51 L HN 0.494 nan 8.230 nan 0.000 0.416 52 D N 4.841 125.165 120.400 -0.127 0.000 2.735 52 D HA 0.282 4.921 4.640 -0.002 0.000 0.291 52 D C -1.221 175.046 176.300 -0.054 0.000 1.205 52 D CA -0.104 53.835 54.000 -0.101 0.000 0.777 52 D CB 0.095 40.837 40.800 -0.096 0.000 1.234 52 D HN 0.440 nan 8.370 nan 0.000 0.520 53 L N 1.182 122.379 121.223 -0.044 0.000 2.357 53 L HA 0.576 4.915 4.340 -0.002 0.000 0.273 53 L C 0.503 177.375 176.870 0.005 0.000 1.080 53 L CA -0.562 54.270 54.840 -0.012 0.000 0.803 53 L CB 1.728 43.781 42.059 -0.011 0.000 1.174 53 L HN 0.227 nan 8.230 nan 0.000 0.443 59 D N 1.521 121.932 120.400 0.019 0.000 2.117 59 D HA -0.099 4.540 4.640 -0.002 0.000 0.197 59 D C 1.868 178.167 176.300 -0.003 0.000 0.987 59 D CA 1.835 55.841 54.000 0.009 0.000 0.829 59 D CB 0.189 40.996 40.800 0.012 0.000 0.961 59 D HN 0.489 nan 8.370 nan 0.000 0.460 60 G N 1.213 110.011 108.800 -0.004 0.000 2.418 60 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.217 60 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.217 60 G C 1.859 176.746 174.900 -0.022 0.000 1.158 60 G CA 0.207 45.294 45.100 -0.022 0.000 0.771 60 G HN 0.215 nan 8.290 nan 0.000 0.545 61 L N -0.031 121.191 121.223 -0.001 0.000 2.046 61 L HA -0.032 4.307 4.340 -0.002 0.000 0.208 61 L C 2.907 179.767 176.870 -0.017 0.000 1.077 61 L CA 0.958 55.797 54.840 -0.001 0.000 0.747 61 L CB -0.306 41.765 42.059 0.021 0.000 0.896 61 L HN 0.160 nan 8.230 nan 0.000 0.432 62 E N -0.121 120.071 120.200 -0.012 0.000 2.150 62 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 62 E C 2.327 178.905 176.600 -0.037 0.000 0.985 62 E CA 0.938 57.327 56.400 -0.018 0.000 0.814 62 E CB -0.004 29.692 29.700 -0.007 0.000 0.752 62 E HN 0.293 nan 8.360 nan 0.000 0.466 63 V N 1.369 121.256 119.914 -0.045 0.000 2.295 63 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 63 V C 2.449 178.475 176.094 -0.114 0.000 1.049 63 V CA 1.930 64.186 62.300 -0.073 0.000 1.024 63 V CB -0.773 31.007 31.823 -0.072 0.000 0.648 63 V HN 0.252 nan 8.190 nan 0.000 0.447 64 A N -0.304 122.456 122.820 -0.100 0.000 1.873 64 A HA -0.255 4.064 4.320 -0.002 0.000 0.215 64 A C 2.273 179.793 177.584 -0.108 0.000 1.186 64 A CA 2.167 54.133 52.037 -0.118 0.000 0.616 64 A CB -0.518 18.433 19.000 -0.083 0.000 0.823 64 A HN 0.515 nan 8.150 nan 0.000 0.442 65 K N -0.789 119.568 120.400 -0.073 0.000 2.044 65 K HA -0.168 4.151 4.320 -0.002 0.000 0.210 65 K C 2.040 178.601 176.600 -0.066 0.000 1.049 65 K CA 2.245 58.498 56.287 -0.058 0.000 0.927 65 K CB -0.455 32.023 32.500 -0.036 0.000 0.713 65 K HN 0.449 nan 8.250 nan 0.000 0.443 66 T N 0.953 115.464 114.554 -0.071 0.000 2.777 66 T HA -0.081 4.268 4.350 -0.002 0.000 0.266 66 T C 1.797 176.436 174.700 -0.100 0.000 1.040 66 T CA 1.491 63.554 62.100 -0.061 0.000 1.141 66 T CB -0.181 68.661 68.868 -0.043 0.000 0.868 66 T HN 0.174 nan 8.240 nan 0.000 0.444 67 I N 0.641 121.083 120.570 -0.214 0.000 2.208 67 I HA -0.181 3.988 4.170 -0.002 0.000 0.245 67 I C 2.689 178.680 176.117 -0.211 0.000 1.097 67 I CA 1.113 62.174 61.300 -0.399 0.000 1.363 67 I CB -0.217 37.391 38.000 -0.654 0.000 1.051 67 I HN 0.015 nan 8.210 nan 0.000 0.413 68 R N 1.025 121.440 120.500 -0.142 0.000 2.237 68 R HA -0.092 4.247 4.340 -0.002 0.000 0.219 68 R C 1.950 178.228 176.300 -0.036 0.000 1.080 68 R CA 0.743 56.796 56.100 -0.077 0.000 0.995 68 R CB -0.416 29.844 30.300 -0.067 0.000 0.875 68 R HN 0.460 nan 8.270 nan 0.000 0.462 69 K N -0.291 120.092 120.400 -0.028 0.000 2.209 69 K HA -0.085 4.234 4.320 -0.002 0.000 0.204 69 K C 1.479 178.093 176.600 0.023 0.000 1.048 69 K CA 1.832 58.118 56.287 -0.001 0.000 0.940 69 K CB 0.161 32.665 32.500 0.006 0.000 0.729 69 K HN 0.311 nan 8.250 nan 0.000 0.451 70 T N -4.348 110.233 114.554 0.046 0.000 3.041 70 T HA 0.126 4.475 4.350 -0.002 0.000 0.276 70 T C 0.307 175.071 174.700 0.108 0.000 0.948 70 T CA -0.500 61.650 62.100 0.084 0.000 0.885 70 T CB 0.731 69.677 68.868 0.131 0.000 1.175 70 T HN -0.043 nan 8.240 nan 0.000 0.529 71 S N 0.781 116.535 115.700 0.089 0.000 2.540 71 S HA 0.544 5.013 4.470 -0.002 0.000 0.275 71 S C 0.481 175.101 174.600 0.033 0.000 1.123 71 S CA -0.041 58.228 58.200 0.115 0.000 0.907 71 S CB 1.873 65.251 63.200 0.297 0.000 1.081 71 S HN 0.374 nan 8.310 nan 0.000 0.476 72 S N 2.694 118.417 115.700 0.038 0.000 2.577 72 S HA 0.167 4.636 4.470 -0.002 0.000 0.219 72 S C 0.652 175.256 174.600 0.006 0.000 0.962 72 S CA -0.149 58.057 58.200 0.009 0.000 0.921 72 S CB -0.021 63.184 63.200 0.010 0.000 0.789 72 S HN 0.848 nan 8.310 nan 0.000 0.497 73 V N 4.253 124.185 119.914 0.029 0.000 2.681 73 V HA 0.158 4.277 4.120 -0.002 0.000 0.306 73 V C -2.299 173.780 176.094 -0.025 0.000 1.077 73 V CA -1.609 60.706 62.300 0.026 0.000 1.224 73 V CB 0.150 32.027 31.823 0.090 0.000 0.879 73 V HN 0.275 nan 8.190 nan 0.000 0.494 74 P HA 0.184 nan 4.420 nan 0.000 0.264 74 P C -0.647 176.611 177.300 -0.071 0.000 1.193 74 P CA 0.539 63.610 63.100 -0.048 0.000 0.763 74 P CB 0.228 31.899 31.700 -0.047 0.000 0.810 75 I N 3.702 124.225 120.570 -0.079 0.000 2.418 75 I HA 0.327 4.496 4.170 -0.002 0.000 0.287 75 I C 0.088 176.149 176.117 -0.093 0.000 1.008 75 I CA -0.791 60.451 61.300 -0.097 0.000 1.104 75 I CB 1.847 39.784 38.000 -0.106 0.000 1.264 75 I HN 0.160 nan 8.210 nan 0.000 0.438 76 L N 7.319 128.472 121.223 -0.117 0.000 2.277 76 L HA 0.541 4.880 4.340 -0.002 0.000 0.284 76 L C -0.503 176.260 176.870 -0.178 0.000 1.028 76 L CA -0.369 54.392 54.840 -0.132 0.000 0.835 76 L CB 0.805 42.776 42.059 -0.146 0.000 1.215 76 L HN 0.630 nan 8.230 nan 0.000 0.425 77 M N 5.093 124.576 119.600 -0.195 0.000 2.211 77 M HA 0.295 4.774 4.480 -0.002 0.000 0.356 77 M C -0.994 175.018 176.300 -0.480 0.000 1.216 77 M CA -0.322 54.790 55.300 -0.313 0.000 1.134 77 M CB 1.524 33.934 32.600 -0.317 0.000 1.564 77 M HN 0.435 nan 8.290 nan 0.000 0.463 78 L N 2.622 123.583 121.223 -0.438 0.000 2.410 78 L HA 0.689 5.028 4.340 -0.002 0.000 0.270 78 L C -0.972 175.703 176.870 -0.325 0.000 0.983 78 L CA 0.204 54.808 54.840 -0.394 0.000 0.822 78 L CB 2.058 43.914 42.059 -0.338 0.000 1.285 78 L HN 0.727 nan 8.230 nan 0.000 0.409 79 S N 2.414 117.955 115.700 -0.265 0.000 2.537 79 S HA 0.689 5.158 4.470 -0.002 0.000 0.271 79 S C 0.532 175.146 174.600 0.024 0.000 1.148 79 S CA 0.074 58.206 58.200 -0.115 0.000 0.868 79 S CB 1.510 64.626 63.200 -0.140 0.000 1.115 79 S HN 0.942 nan 8.310 nan 0.000 0.461 80 A N 3.227 126.083 122.820 0.060 0.000 2.067 80 A HA 0.184 4.503 4.320 -0.002 0.000 0.219 80 A C 0.769 178.419 177.584 0.110 0.000 1.158 80 A CA 0.950 53.038 52.037 0.085 0.000 0.661 80 A CB -0.371 18.670 19.000 0.068 0.000 0.801 80 A HN 0.701 nan 8.150 nan 0.000 0.452 81 K N 1.231 121.714 120.400 0.138 0.000 2.379 81 K HA 0.167 4.486 4.320 -0.002 0.000 0.284 81 K C -0.474 176.265 176.600 0.231 0.000 1.044 81 K CA 0.453 56.839 56.287 0.166 0.000 0.974 81 K CB 0.490 33.098 32.500 0.180 0.000 0.962 81 K HN 0.461 nan 8.250 nan 0.000 0.474 82 D N 0.470 120.961 120.400 0.151 0.000 2.540 82 D HA -0.041 4.598 4.640 -0.002 0.000 0.229 82 D C 0.074 176.406 176.300 0.053 0.000 1.250 82 D CA -0.359 53.717 54.000 0.127 0.000 0.817 82 D CB -0.002 40.866 40.800 0.113 0.000 1.060 82 D HN 0.291 nan 8.370 nan 0.000 0.508 83 S N -0.348 115.383 115.700 0.052 0.000 2.600 83 S HA 0.077 4.545 4.470 -0.002 0.000 0.265 83 S C 1.258 175.858 174.600 -0.000 0.000 1.325 83 S CA -0.422 57.802 58.200 0.040 0.000 1.002 83 S CB 2.222 65.465 63.200 0.073 0.000 0.921 83 S HN 0.189 nan 8.310 nan 0.000 0.554 84 E N 0.699 120.906 120.200 0.012 0.000 2.085 84 E HA -0.225 4.124 4.350 -0.002 0.000 0.194 84 E C 1.626 178.213 176.600 -0.023 0.000 0.994 84 E CA 1.322 57.708 56.400 -0.023 0.000 0.801 84 E CB -0.280 29.421 29.700 0.002 0.000 0.743 84 E HN 0.797 nan 8.360 nan 0.000 0.453 85 F N 2.285 122.187 119.950 -0.080 0.000 2.134 85 F HA -0.208 4.318 4.527 -0.002 0.000 0.299 85 F C 1.798 177.537 175.800 -0.102 0.000 1.097 85 F CA 2.051 60.008 58.000 -0.071 0.000 1.264 85 F CB -0.203 38.772 39.000 -0.041 0.000 1.001 85 F HN 0.022 nan 8.300 nan 0.000 0.479 86 D N 0.546 121.019 120.400 0.121 0.000 2.097 86 D HA -0.162 4.477 4.640 -0.002 0.000 0.195 86 D C 2.161 178.222 176.300 -0.398 0.000 0.989 86 D CA 1.441 55.441 54.000 -0.001 0.000 0.827 86 D CB -0.316 40.543 40.800 0.098 0.000 0.966 86 D HN 0.393 nan 8.370 nan 0.000 0.456 87 K N 0.580 120.605 120.400 -0.624 0.000 2.025 87 K HA -0.064 4.255 4.320 -0.002 0.000 0.207 87 K C 2.309 178.615 176.600 -0.491 0.000 1.049 87 K CA 0.609 56.319 56.287 -0.963 0.000 0.933 87 K CB -0.181 31.931 32.500 -0.645 0.000 0.714 87 K HN -0.035 nan 8.250 nan 0.000 0.438 88 V N 1.763 121.470 119.914 -0.346 0.000 2.287 88 V HA -0.245 3.874 4.120 -0.002 0.000 0.248 88 V C 2.202 178.127 176.094 -0.281 0.000 1.053 88 V CA 1.657 63.796 62.300 -0.268 0.000 1.027 88 V CB -0.298 31.378 31.823 -0.245 0.000 0.646 88 V HN 0.304 nan 8.190 nan 0.000 0.447 89 I N 0.142 120.477 120.570 -0.392 0.000 2.617 89 I HA -0.047 4.122 4.170 -0.002 0.000 0.256 89 I C 2.312 178.337 176.117 -0.153 0.000 1.167 89 I CA 1.220 62.322 61.300 -0.329 0.000 1.469 89 I CB -0.397 37.292 38.000 -0.518 0.000 1.098 89 I HN 0.327 nan 8.210 nan 0.000 0.436 90 G N 0.982 109.730 108.800 -0.086 0.000 2.459 90 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.217 90 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.217 90 G C 1.589 176.504 174.900 0.025 0.000 1.183 90 G CA 0.935 46.079 45.100 0.073 0.000 0.776 90 G HN 0.376 nan 8.290 nan 0.000 0.552 91 L N 0.082 121.293 121.223 -0.019 0.000 2.046 91 L HA -0.066 4.273 4.340 -0.002 0.000 0.208 91 L C 2.901 179.742 176.870 -0.048 0.000 1.077 91 L CA 1.380 56.204 54.840 -0.027 0.000 0.747 91 L CB -0.446 41.583 42.059 -0.050 0.000 0.896 91 L HN 0.286 nan 8.230 nan 0.000 0.432 92 E N -0.233 119.921 120.200 -0.077 0.000 2.110 92 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 92 E C 1.941 178.506 176.600 -0.058 0.000 0.988 92 E CA 0.731 57.087 56.400 -0.074 0.000 0.804 92 E CB 0.001 29.642 29.700 -0.099 0.000 0.745 92 E HN 0.234 nan 8.360 nan 0.000 0.458 93 L N -0.676 120.514 121.223 -0.055 0.000 2.552 93 L HA 0.040 4.379 4.340 -0.002 0.000 0.227 93 L C 1.505 178.350 176.870 -0.043 0.000 1.146 93 L CA 1.621 56.435 54.840 -0.044 0.000 0.858 93 L CB -0.228 41.809 42.059 -0.037 0.000 0.969 93 L HN 0.354 nan 8.230 nan 0.000 0.451 94 G N -2.028 106.749 108.800 -0.040 0.000 2.273 94 G HA2 -0.121 3.837 3.960 -0.002 0.000 0.162 94 G HA3 -0.121 3.837 3.960 -0.002 0.000 0.162 94 G C 0.584 175.459 174.900 -0.041 0.000 1.006 94 G CA -0.095 44.980 45.100 -0.043 0.000 0.704 94 G HN 0.545 nan 8.290 nan 0.000 0.487 95 A N 0.651 123.454 122.820 -0.028 0.000 2.565 95 A HA 0.444 4.763 4.320 -0.002 0.000 0.237 95 A C 1.107 178.684 177.584 -0.013 0.000 1.053 95 A CA 1.145 53.171 52.037 -0.017 0.000 0.755 95 A CB 0.199 19.216 19.000 0.030 0.000 0.980 95 A HN 0.266 nan 8.150 nan 0.000 0.506 96 D N -0.006 120.380 120.400 -0.023 0.000 2.305 96 D HA 0.038 4.677 4.640 -0.002 0.000 0.206 96 D C -0.213 176.084 176.300 -0.005 0.000 0.974 96 D CA 0.959 54.947 54.000 -0.019 0.000 0.871 96 D CB 0.436 41.218 40.800 -0.029 0.000 0.947 96 D HN 0.649 nan 8.370 nan 0.000 0.516 97 D N -1.370 119.033 120.400 0.004 0.000 2.622 97 D HA 0.197 4.836 4.640 -0.002 0.000 0.255 97 D C -1.893 174.450 176.300 0.072 0.000 1.246 97 D CA -0.613 53.405 54.000 0.029 0.000 0.795 97 D CB 1.700 42.496 40.800 -0.006 0.000 1.369 97 D HN -0.138 nan 8.370 nan 0.000 0.425 98 Y N 1.246 121.516 120.300 -0.050 0.000 2.362 98 Y HA 0.532 5.081 4.550 -0.001 0.000 0.326 98 Y C -1.709 174.169 175.900 -0.037 0.000 1.083 98 Y CA -0.474 57.598 58.100 -0.047 0.000 1.073 98 Y CB 1.386 39.822 38.460 -0.039 0.000 1.211 98 Y HN 0.173 nan 8.280 nan 0.000 0.433 99 V N 4.623 124.493 119.914 -0.074 0.000 2.656 99 V HA 0.480 4.599 4.120 -0.002 0.000 0.307 99 V C -0.319 175.756 176.094 -0.031 0.000 1.051 99 V CA -0.720 61.574 62.300 -0.010 0.000 0.893 99 V CB 2.237 34.000 31.823 -0.099 0.000 0.999 99 V HN 0.829 nan 8.190 nan 0.000 0.426 100 T N 1.537 116.155 114.554 0.108 0.000 2.909 100 T HA 0.603 4.952 4.350 -0.002 0.000 0.286 100 T C -0.450 174.354 174.700 0.173 0.000 1.002 100 T CA -0.838 61.343 62.100 0.134 0.000 1.074 100 T CB 1.234 70.206 68.868 0.172 0.000 0.984 100 T HN 0.533 nan 8.240 nan 0.000 0.495 101 K N 2.736 123.238 120.400 0.171 0.000 2.156 101 K HA 0.477 4.796 4.320 -0.002 0.000 0.271 101 K C -2.131 174.541 176.600 0.119 0.000 0.995 101 K CA -1.816 54.607 56.287 0.227 0.000 0.890 101 K CB 0.879 33.506 32.500 0.212 0.000 1.073 101 K HN 0.558 nan 8.250 nan 0.000 0.454 102 P HA 0.213 nan 4.420 nan 0.000 0.279 102 P C -1.091 176.242 177.300 0.054 0.000 1.252 102 P CA -0.417 62.680 63.100 -0.005 0.000 0.811 102 P CB 0.491 32.138 31.700 -0.089 0.000 1.035 103 F N -1.802 118.157 119.950 0.014 0.000 2.611 103 F HA 0.655 5.181 4.527 -0.002 0.000 0.324 103 F C 0.063 175.875 175.800 0.020 0.000 1.061 103 F CA -1.476 56.534 58.000 0.015 0.000 0.954 103 F CB 0.906 39.910 39.000 0.007 0.000 1.301 103 F HN 0.258 nan 8.300 nan 0.000 0.482 104 S N 1.181 117.014 115.700 0.221 0.000 2.513 104 S HA 0.248 4.717 4.470 -0.002 0.000 0.276 104 S C 0.535 175.295 174.600 0.266 0.000 1.254 104 S CA -0.646 57.634 58.200 0.134 0.000 1.053 104 S CB 0.356 63.620 63.200 0.108 0.000 0.958 104 S HN 0.693 nan 8.310 nan 0.000 0.491 105 N N 4.383 123.190 118.700 0.177 0.000 2.120 105 N HA -0.059 4.680 4.740 -0.002 0.000 0.188 105 N C 1.688 177.303 175.510 0.175 0.000 1.024 105 N CA 1.253 54.446 53.050 0.238 0.000 0.852 105 N CB -0.337 38.249 38.487 0.166 0.000 1.003 105 N HN 0.654 nan 8.380 nan 0.000 0.424 106 R N 0.899 121.470 120.500 0.120 0.000 2.096 106 R HA -0.051 4.288 4.340 -0.002 0.000 0.235 106 R C 2.082 178.433 176.300 0.085 0.000 1.127 106 R CA 0.967 57.120 56.100 0.088 0.000 0.968 106 R CB -0.112 30.227 30.300 0.064 0.000 0.861 106 R HN 0.409 nan 8.270 nan 0.000 0.440 107 E N 0.630 120.889 120.200 0.099 0.000 2.072 107 E HA -0.195 4.154 4.350 -0.002 0.000 0.191 107 E C 1.892 178.532 176.600 0.066 0.000 0.985 107 E CA 0.791 57.240 56.400 0.081 0.000 0.801 107 E CB 0.056 29.811 29.700 0.091 0.000 0.750 107 E HN 0.102 nan 8.360 nan 0.000 0.452 108 L N 1.409 122.687 121.223 0.091 0.000 2.012 108 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 108 L C 2.298 179.175 176.870 0.011 0.000 1.073 108 L CA 1.787 56.630 54.840 0.004 0.000 0.748 108 L CB -0.543 41.493 42.059 -0.039 0.000 0.891 108 L HN 0.131 nan 8.230 nan 0.000 0.431 109 Q N -0.145 119.692 119.800 0.062 0.000 2.061 109 Q HA -0.191 4.148 4.340 -0.002 0.000 0.204 109 Q C 2.333 178.371 176.000 0.065 0.000 0.984 109 Q CA 1.943 57.794 55.803 0.080 0.000 0.846 109 Q CB -0.894 27.899 28.738 0.092 0.000 0.902 109 Q HN 0.685 nan 8.270 nan 0.000 0.421 110 A N 1.136 123.986 122.820 0.050 0.000 1.902 110 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 110 A C 2.185 179.784 177.584 0.025 0.000 1.181 110 A CA 1.458 53.518 52.037 0.039 0.000 0.623 110 A CB -0.406 18.616 19.000 0.036 0.000 0.818 110 A HN 0.262 nan 8.150 nan 0.000 0.443 111 R N -0.860 119.646 120.500 0.011 0.000 2.090 111 R HA -0.019 4.320 4.340 -0.002 0.000 0.228 111 R C 2.034 178.319 176.300 -0.025 0.000 1.110 111 R CA 1.188 57.282 56.100 -0.009 0.000 0.973 111 R CB -0.461 29.826 30.300 -0.023 0.000 0.869 111 R HN 0.385 nan 8.270 nan 0.000 0.440 112 V N 1.585 121.477 119.914 -0.037 0.000 2.287 112 V HA -0.288 3.831 4.120 -0.002 0.000 0.248 112 V C 2.221 178.305 176.094 -0.017 0.000 1.053 112 V CA 1.754 64.013 62.300 -0.068 0.000 1.027 112 V CB -0.392 31.356 31.823 -0.124 0.000 0.646 112 V HN 0.292 nan 8.190 nan 0.000 0.447 113 K N -0.181 120.246 120.400 0.045 0.000 2.063 113 K HA -0.192 4.126 4.320 -0.002 0.000 0.208 113 K C 2.286 178.905 176.600 0.033 0.000 1.048 113 K CA 1.585 57.913 56.287 0.070 0.000 0.928 113 K CB -0.408 32.136 32.500 0.074 0.000 0.713 113 K HN 0.490 nan 8.250 nan 0.000 0.442 114 A N 1.165 123.995 122.820 0.017 0.000 1.902 114 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 114 A C 2.083 179.668 177.584 0.000 0.000 1.181 114 A CA 1.175 53.217 52.037 0.009 0.000 0.623 114 A CB -0.525 18.478 19.000 0.006 0.000 0.818 114 A HN 0.192 nan 8.150 nan 0.000 0.443 115 L N -0.796 120.420 121.223 -0.011 0.000 2.056 115 L HA -0.145 4.194 4.340 -0.002 0.000 0.207 115 L C 2.514 179.375 176.870 -0.015 0.000 1.078 115 L CA 1.019 55.847 54.840 -0.021 0.000 0.749 115 L CB -0.366 41.669 42.059 -0.041 0.000 0.901 115 L HN 0.390 nan 8.230 nan 0.000 0.433 116 L N -0.991 120.226 121.223 -0.010 0.000 2.141 116 L HA -0.185 4.154 4.340 -0.002 0.000 0.209 116 L C 2.703 179.582 176.870 0.014 0.000 1.094 116 L CA 0.878 55.719 54.840 0.003 0.000 0.763 116 L CB -0.402 41.671 42.059 0.024 0.000 0.908 116 L HN 0.184 nan 8.230 nan 0.000 0.437 117 R N 0.045 120.555 120.500 0.017 0.000 2.091 117 R HA -0.202 4.137 4.340 -0.002 0.000 0.238 117 R C 2.346 178.651 176.300 0.008 0.000 1.136 117 R CA 1.520 57.629 56.100 0.015 0.000 0.959 117 R CB -0.054 30.254 30.300 0.014 0.000 0.856 117 R HN 0.065 nan 8.270 nan 0.000 0.437 118 R N -0.337 120.165 120.500 0.004 0.000 2.240 118 R HA 0.023 4.362 4.340 -0.002 0.000 0.203 118 R C 1.081 177.381 176.300 -0.001 0.000 1.011 118 R CA 1.255 57.356 56.100 0.001 0.000 1.007 118 R CB 0.366 30.664 30.300 -0.003 0.000 0.911 118 R HN 0.216 nan 8.270 nan 0.000 0.468 119 S N -0.881 114.819 115.700 -0.000 0.000 2.663 119 S HA 0.193 4.662 4.470 -0.002 0.000 0.243 119 S C -0.116 174.487 174.600 0.005 0.000 1.009 119 S CA -0.216 57.984 58.200 0.000 0.000 0.988 119 S CB -0.051 63.147 63.200 -0.003 0.000 0.896 119 S HN 0.411 nan 8.310 nan 0.000 0.502 120 Q N 0.000 119.804 119.800 0.007 0.000 2.315 120 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 120 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 120 Q CB 0.000 28.744 28.738 0.009 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481