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 1avo_1_G DATA FIRST_RESID 4 DATA SEQUENCE LRVQPEAQAK VDVFREDLCT KTENLLGSYF PKKISELDAF LKEPALNEAN DATA SEQUENCE LSNLKAPLDI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.871 176.870 0.002 0.000 1.165 4 L CA 0.000 54.841 54.840 0.002 0.000 0.813 4 L CB 0.000 42.060 42.059 0.002 0.000 0.961 5 R N 3.892 124.393 120.500 0.001 0.000 2.230 5 R HA 0.677 5.017 4.340 0.000 0.000 0.337 5 R C -1.153 175.148 176.300 0.001 0.000 1.063 5 R CA -0.626 55.475 56.100 0.001 0.000 0.935 5 R CB 1.235 31.535 30.300 0.001 0.000 1.121 5 R HN 0.373 nan 8.270 nan 0.000 0.486 6 V N 4.332 124.248 119.914 0.002 0.000 2.328 6 V HA 0.108 4.228 4.120 0.000 0.000 0.278 6 V C 0.397 176.493 176.094 0.003 0.000 1.021 6 V CA -0.946 61.355 62.300 0.003 0.000 0.838 6 V CB 1.268 33.094 31.823 0.005 0.000 0.999 6 V HN 0.626 nan 8.190 nan 0.000 0.447 7 Q N 6.782 126.583 119.800 0.002 0.000 2.369 7 Q HA 0.028 4.368 4.340 0.000 0.000 0.295 7 Q C -1.169 174.834 176.000 0.004 0.000 1.075 7 Q CA -0.830 54.975 55.803 0.002 0.000 0.941 7 Q CB 0.664 29.403 28.738 0.001 0.000 1.260 7 Q HN 0.453 nan 8.270 nan 0.000 0.417 8 P HA -0.222 nan 4.420 nan 0.000 0.217 8 P C 0.961 178.265 177.300 0.006 0.000 1.150 8 P CA 1.574 64.677 63.100 0.005 0.000 0.832 8 P CB 0.193 31.896 31.700 0.004 0.000 0.787 9 E N 0.859 121.063 120.200 0.005 0.000 2.152 9 E HA -0.114 4.236 4.350 0.000 0.000 0.192 9 E C 1.992 178.596 176.600 0.007 0.000 0.983 9 E CA 1.405 57.809 56.400 0.006 0.000 0.818 9 E CB -1.043 28.659 29.700 0.004 0.000 0.758 9 E HN 0.179 nan 8.360 nan 0.000 0.467 10 A N 1.168 123.991 122.820 0.005 0.000 1.898 10 A HA -0.159 4.161 4.320 0.000 0.000 0.214 10 A C 2.255 179.845 177.584 0.010 0.000 1.183 10 A CA 1.518 53.557 52.037 0.004 0.000 0.622 10 A CB -0.501 18.500 19.000 0.001 0.000 0.824 10 A HN 0.269 nan 8.150 nan 0.000 0.444 11 Q N 0.322 120.129 119.800 0.012 0.000 2.124 11 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 11 Q C 1.957 177.971 176.000 0.024 0.000 0.977 11 Q CA 2.176 57.989 55.803 0.017 0.000 0.850 11 Q CB -0.668 28.078 28.738 0.014 0.000 0.901 11 Q HN 0.542 nan 8.270 nan 0.000 0.429 12 A N 0.434 123.266 122.820 0.020 0.000 1.908 12 A HA -0.239 4.082 4.320 0.000 0.000 0.218 12 A C 2.013 179.617 177.584 0.033 0.000 1.181 12 A CA 1.841 53.892 52.037 0.023 0.000 0.627 12 A CB -0.498 18.511 19.000 0.016 0.000 0.818 12 A HN 0.433 nan 8.150 nan 0.000 0.445 13 K N -0.534 119.884 120.400 0.030 0.000 2.063 13 K HA -0.107 4.213 4.320 0.000 0.000 0.208 13 K C 1.851 178.495 176.600 0.072 0.000 1.048 13 K CA 1.583 57.892 56.287 0.038 0.000 0.928 13 K CB -0.384 32.126 32.500 0.015 0.000 0.713 13 K HN 0.321 nan 8.250 nan 0.000 0.442 14 V N 1.759 121.714 119.914 0.069 0.000 2.270 14 V HA -0.248 3.872 4.120 0.000 0.000 0.245 14 V C 1.615 177.792 176.094 0.139 0.000 1.043 14 V CA 1.918 64.289 62.300 0.117 0.000 1.014 14 V CB -0.456 31.414 31.823 0.079 0.000 0.645 14 V HN 0.291 nan 8.190 nan 0.000 0.447 15 D N 0.170 120.617 120.400 0.078 0.000 2.158 15 D HA -0.157 4.483 4.640 0.000 0.000 0.197 15 D C 2.139 178.466 176.300 0.046 0.000 0.995 15 D CA 1.372 55.402 54.000 0.050 0.000 0.846 15 D CB -0.367 40.450 40.800 0.028 0.000 0.941 15 D HN 0.318 nan 8.370 nan 0.000 0.456 16 V N 0.755 120.709 119.914 0.065 0.000 2.295 16 V HA -0.229 3.891 4.120 0.000 0.000 0.246 16 V C 2.144 178.285 176.094 0.077 0.000 1.049 16 V CA 1.359 63.694 62.300 0.058 0.000 1.024 16 V CB -0.583 31.279 31.823 0.065 0.000 0.648 16 V HN 0.096 nan 8.190 nan 0.000 0.447 17 F N 1.774 121.718 119.950 -0.010 0.000 2.069 17 F HA -0.196 4.332 4.527 0.000 0.000 0.298 17 F C 2.572 178.364 175.800 -0.013 0.000 1.113 17 F CA 1.796 59.789 58.000 -0.011 0.000 1.214 17 F CB -0.435 38.559 39.000 -0.009 0.000 0.978 17 F HN -0.011 nan 8.300 nan 0.000 0.474 18 R N 0.212 120.617 120.500 -0.158 0.000 2.193 18 R HA -0.125 4.215 4.340 0.000 0.000 0.229 18 R C 1.988 178.161 176.300 -0.211 0.000 1.110 18 R CA 1.512 57.458 56.100 -0.255 0.000 0.988 18 R CB -0.439 29.827 30.300 -0.057 0.000 0.871 18 R HN 0.503 nan 8.270 nan 0.000 0.458 19 E N 0.464 120.581 120.200 -0.138 0.000 2.060 19 E HA -0.103 4.247 4.350 0.000 0.000 0.189 19 E C 1.371 177.889 176.600 -0.135 0.000 0.974 19 E CA 0.732 57.068 56.400 -0.105 0.000 0.808 19 E CB 0.062 29.729 29.700 -0.056 0.000 0.768 19 E HN 0.210 nan 8.360 nan 0.000 0.453 20 D N 1.055 121.370 120.400 -0.142 0.000 2.133 20 D HA -0.176 4.464 4.640 0.000 0.000 0.195 20 D C 1.913 178.093 176.300 -0.200 0.000 0.997 20 D CA 0.777 54.696 54.000 -0.135 0.000 0.840 20 D CB -0.229 40.517 40.800 -0.090 0.000 0.947 20 D HN 0.025 nan 8.370 nan 0.000 0.452 21 L N 0.310 121.324 121.223 -0.348 0.000 2.083 21 L HA -0.116 4.224 4.340 0.000 0.000 0.209 21 L C 2.442 179.172 176.870 -0.234 0.000 1.083 21 L CA 1.328 55.950 54.840 -0.364 0.000 0.752 21 L CB -0.575 41.105 42.059 -0.632 0.000 0.899 21 L HN 0.182 nan 8.230 nan 0.000 0.433 22 C N -1.398 117.781 119.300 -0.201 0.000 2.446 22 C HA -0.145 4.315 4.460 0.000 0.000 0.277 22 C C 2.750 177.668 174.990 -0.120 0.000 1.275 22 C CA 1.470 60.404 59.018 -0.140 0.000 1.727 22 C CB -0.917 26.755 27.740 -0.113 0.000 2.010 22 C HN 0.626 nan 8.230 nan 0.000 0.486 23 T N 0.690 115.176 114.554 -0.113 0.000 2.643 23 T HA -0.167 4.183 4.350 0.000 0.000 0.264 23 T C 1.844 176.481 174.700 -0.106 0.000 1.045 23 T CA 1.760 63.803 62.100 -0.093 0.000 1.155 23 T CB -0.283 68.538 68.868 -0.079 0.000 0.863 23 T HN 0.615 nan 8.240 nan 0.000 0.420 24 K N 0.390 120.718 120.400 -0.121 0.000 2.113 24 K HA -0.114 4.206 4.320 0.000 0.000 0.208 24 K C 2.466 178.969 176.600 -0.161 0.000 1.047 24 K CA 1.624 57.831 56.287 -0.133 0.000 0.928 24 K CB -0.315 32.104 32.500 -0.135 0.000 0.716 24 K HN 0.269 nan 8.250 nan 0.000 0.446 25 T N 1.029 115.487 114.554 -0.160 0.000 2.904 25 T HA -0.079 4.271 4.350 0.000 0.000 0.267 25 T C 1.445 176.039 174.700 -0.177 0.000 1.059 25 T CA 1.103 63.095 62.100 -0.180 0.000 1.137 25 T CB -0.058 68.721 68.868 -0.148 0.000 0.879 25 T HN 0.328 nan 8.240 nan 0.000 0.467 26 E N 1.331 121.451 120.200 -0.133 0.000 2.150 26 E HA -0.091 4.259 4.350 0.000 0.000 0.193 26 E C 2.115 178.646 176.600 -0.116 0.000 0.985 26 E CA 0.789 57.123 56.400 -0.111 0.000 0.814 26 E CB -0.072 29.580 29.700 -0.080 0.000 0.752 26 E HN 0.358 nan 8.360 nan 0.000 0.466 27 N N 0.641 119.271 118.700 -0.116 0.000 2.216 27 N HA -0.106 4.634 4.740 0.000 0.000 0.183 27 N C 1.716 177.153 175.510 -0.122 0.000 1.017 27 N CA 0.621 53.617 53.050 -0.091 0.000 0.861 27 N CB -0.233 38.212 38.487 -0.070 0.000 0.986 27 N HN 0.051 nan 8.380 nan 0.000 0.428 28 L N 1.292 122.369 121.223 -0.244 0.000 1.970 28 L HA -0.085 4.255 4.340 0.000 0.000 0.212 28 L C 2.214 178.755 176.870 -0.549 0.000 1.071 28 L CA 1.348 55.925 54.840 -0.438 0.000 0.751 28 L CB -1.002 40.665 42.059 -0.653 0.000 0.889 28 L HN 0.116 nan 8.230 nan 0.000 0.432 29 L N -1.485 119.446 121.223 -0.485 0.000 1.994 29 L HA -0.113 4.227 4.340 0.000 0.000 0.208 29 L C 2.418 179.215 176.870 -0.121 0.000 1.071 29 L CA 1.471 56.117 54.840 -0.322 0.000 0.745 29 L CB -1.427 40.509 42.059 -0.206 0.000 0.892 29 L HN 0.400 nan 8.230 nan 0.000 0.431 30 G N -1.724 107.023 108.800 -0.090 0.000 2.559 30 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 30 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 30 G C 1.567 176.468 174.900 0.002 0.000 1.126 30 G CA 1.158 46.239 45.100 -0.032 0.000 0.778 30 G HN 0.465 nan 8.290 nan 0.000 0.543 31 S N -2.520 113.192 115.700 0.020 0.000 3.640 31 S HA 0.044 4.514 4.470 0.000 0.000 0.246 31 S C 1.650 176.332 174.600 0.136 0.000 1.133 31 S CA 0.513 58.752 58.200 0.067 0.000 0.882 31 S CB -0.676 62.557 63.200 0.056 0.000 1.015 31 S HN 0.137 nan 8.310 nan 0.000 0.469 32 Y N 1.787 122.105 120.300 0.031 0.000 2.128 32 Y HA -0.005 4.545 4.550 0.000 0.000 0.284 32 Y C 1.875 177.933 175.900 0.264 0.000 1.154 32 Y CA 2.406 60.576 58.100 0.115 0.000 1.149 32 Y CB -0.375 38.148 38.460 0.106 0.000 0.976 32 Y HN 0.370 nan 8.280 nan 0.000 0.505 33 F N 0.007 120.095 119.950 0.230 0.000 2.102 33 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 33 F C -0.387 175.430 175.800 0.028 0.000 1.105 33 F CA 0.903 58.977 58.000 0.124 0.000 1.239 33 F CB -2.475 36.592 39.000 0.111 0.000 0.991 33 F HN 0.108 nan 8.300 nan 0.000 0.474 34 P HA -0.166 nan 4.420 nan 0.000 0.218 34 P C 1.698 179.025 177.300 0.045 0.000 1.149 34 P CA 1.704 64.866 63.100 0.104 0.000 0.817 34 P CB -0.122 31.627 31.700 0.081 0.000 0.785 35 K N 0.393 120.806 120.400 0.021 0.000 2.001 35 K HA -0.163 4.157 4.320 0.000 0.000 0.208 35 K C 1.858 178.406 176.600 -0.087 0.000 1.048 35 K CA 1.378 57.637 56.287 -0.046 0.000 0.932 35 K CB -0.267 32.180 32.500 -0.088 0.000 0.715 35 K HN -0.155 nan 8.250 nan 0.000 0.437 36 K N 0.995 121.309 120.400 -0.144 0.000 2.103 36 K HA -0.110 4.210 4.320 0.000 0.000 0.207 36 K C 2.180 178.742 176.600 -0.064 0.000 1.048 36 K CA 1.231 57.430 56.287 -0.147 0.000 0.930 36 K CB -0.361 32.024 32.500 -0.191 0.000 0.716 36 K HN 0.325 nan 8.250 nan 0.000 0.444 37 I N 0.809 121.358 120.570 -0.035 0.000 2.286 37 I HA -0.264 3.906 4.170 0.000 0.000 0.248 37 I C 2.153 178.266 176.117 -0.008 0.000 1.115 37 I CA 1.034 62.322 61.300 -0.019 0.000 1.392 37 I CB -0.120 37.880 38.000 0.001 0.000 1.065 37 I HN 0.021 nan 8.210 nan 0.000 0.418 38 S N 0.046 115.741 115.700 -0.008 0.000 2.377 38 S HA -0.124 4.346 4.470 0.000 0.000 0.223 38 S C 1.819 176.420 174.600 0.001 0.000 1.030 38 S CA 0.969 59.168 58.200 -0.002 0.000 0.970 38 S CB -0.148 63.050 63.200 -0.004 0.000 0.830 38 S HN 0.452 nan 8.310 nan 0.000 0.473 39 E N 1.242 121.434 120.200 -0.014 0.000 2.031 39 E HA -0.112 4.238 4.350 0.000 0.000 0.193 39 E C 1.997 178.626 176.600 0.049 0.000 0.994 39 E CA 1.060 57.456 56.400 -0.006 0.000 0.800 39 E CB -0.356 29.317 29.700 -0.045 0.000 0.752 39 E HN 0.396 nan 8.360 nan 0.000 0.447 40 L N 1.047 122.304 121.223 0.056 0.000 2.141 40 L HA -0.166 4.174 4.340 0.000 0.000 0.209 40 L C 2.315 179.244 176.870 0.099 0.000 1.094 40 L CA 0.886 55.798 54.840 0.121 0.000 0.763 40 L CB -0.301 41.798 42.059 0.066 0.000 0.908 40 L HN 0.086 nan 8.230 nan 0.000 0.437 41 D N 0.197 120.626 120.400 0.048 0.000 2.178 41 D HA -0.158 4.482 4.640 0.000 0.000 0.201 41 D C 2.131 178.460 176.300 0.049 0.000 0.980 41 D CA 1.327 55.345 54.000 0.030 0.000 0.842 41 D CB 0.226 41.034 40.800 0.014 0.000 0.948 41 D HN 0.266 nan 8.370 nan 0.000 0.472 42 A N -0.015 122.847 122.820 0.070 0.000 1.872 42 A HA -0.109 4.211 4.320 0.000 0.000 0.214 42 A C 2.119 179.798 177.584 0.158 0.000 1.187 42 A CA 0.880 52.965 52.037 0.080 0.000 0.614 42 A CB -1.084 17.950 19.000 0.056 0.000 0.826 42 A HN 0.327 nan 8.150 nan 0.000 0.442 43 F N 1.009 120.947 119.950 -0.019 0.000 2.120 43 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 43 F C 1.867 177.659 175.800 -0.014 0.000 1.095 43 F CA 1.460 59.450 58.000 -0.016 0.000 1.249 43 F CB -0.804 38.185 39.000 -0.019 0.000 0.995 43 F HN 0.155 nan 8.300 nan 0.000 0.480 44 L N -0.139 121.101 121.223 0.029 0.000 2.093 44 L HA -0.200 4.140 4.340 0.000 0.000 0.208 44 L C 2.223 179.069 176.870 -0.039 0.000 1.085 44 L CA 1.376 56.148 54.840 -0.114 0.000 0.755 44 L CB -0.559 41.443 42.059 -0.095 0.000 0.904 44 L HN 0.012 nan 8.230 nan 0.000 0.435 45 K N -0.186 120.224 120.400 0.017 0.000 2.525 45 K HA -0.006 4.314 4.320 0.000 0.000 0.192 45 K C 0.496 177.118 176.600 0.036 0.000 1.029 45 K CA 0.063 56.361 56.287 0.018 0.000 1.029 45 K CB 0.064 32.576 32.500 0.020 0.000 0.814 45 K HN 0.302 nan 8.250 nan 0.000 0.503 46 E N 0.824 121.068 120.200 0.073 0.000 2.349 46 E HA 0.028 4.378 4.350 0.000 0.000 0.265 46 E C -1.957 174.681 176.600 0.063 0.000 1.064 46 E CA -2.279 54.178 56.400 0.095 0.000 0.886 46 E CB 1.064 30.885 29.700 0.202 0.000 1.036 46 E HN -0.189 nan 8.360 nan 0.000 0.413 47 P HA -0.195 nan 4.420 nan 0.000 0.216 47 P C 0.627 177.950 177.300 0.039 0.000 1.150 47 P CA 1.608 64.729 63.100 0.035 0.000 0.837 47 P CB 0.169 31.888 31.700 0.032 0.000 0.786 48 A N -0.507 122.356 122.820 0.072 0.000 1.908 48 A HA -0.145 4.175 4.320 0.000 0.000 0.218 48 A C 1.853 179.458 177.584 0.036 0.000 1.181 48 A CA 1.416 53.501 52.037 0.079 0.000 0.627 48 A CB -1.523 17.573 19.000 0.160 0.000 0.818 48 A HN 0.164 nan 8.150 nan 0.000 0.445 49 L N -0.069 121.155 121.223 0.002 0.000 2.783 49 L HA 0.186 4.526 4.340 0.000 0.000 0.236 49 L C -0.554 176.276 176.870 -0.067 0.000 1.225 49 L CA -0.104 54.678 54.840 -0.097 0.000 1.026 49 L CB -0.218 41.682 42.059 -0.265 0.000 1.314 49 L HN 0.293 nan 8.230 nan 0.000 0.489 50 N N 1.141 119.825 118.700 -0.027 0.000 2.722 50 N HA 0.223 4.963 4.740 0.000 0.000 0.242 50 N C -0.931 174.573 175.510 -0.011 0.000 1.398 50 N CA -0.094 52.943 53.050 -0.022 0.000 0.755 50 N CB 1.302 39.781 38.487 -0.013 0.000 1.268 50 N HN 0.202 nan 8.380 nan 0.000 0.522 51 E N 0.467 120.659 120.200 -0.013 0.000 2.176 51 E HA 0.478 4.828 4.350 0.000 0.000 0.267 51 E C 0.346 176.940 176.600 -0.010 0.000 0.893 51 E CA -0.530 55.865 56.400 -0.007 0.000 0.761 51 E CB 2.127 31.824 29.700 -0.004 0.000 1.133 51 E HN 0.417 nan 8.360 nan 0.000 0.409 52 A N 3.963 126.779 122.820 -0.007 0.000 1.872 52 A HA -0.043 4.277 4.320 0.000 0.000 0.214 52 A C 0.920 178.500 177.584 -0.006 0.000 1.187 52 A CA 0.819 52.852 52.037 -0.007 0.000 0.614 52 A CB 0.059 19.056 19.000 -0.005 0.000 0.826 52 A HN 0.467 nan 8.150 nan 0.000 0.442 53 N N 0.929 119.627 118.700 -0.004 0.000 2.462 53 N HA 0.335 5.075 4.740 0.000 0.000 0.242 53 N C 0.208 175.716 175.510 -0.004 0.000 1.010 53 N CA -0.064 52.984 53.050 -0.004 0.000 0.939 53 N CB 1.326 39.812 38.487 -0.002 0.000 1.127 53 N HN 0.291 nan 8.380 nan 0.000 0.509 54 L N 0.644 121.864 121.223 -0.005 0.000 2.610 54 L HA 0.039 4.379 4.340 0.000 0.000 0.232 54 L C 1.276 178.144 176.870 -0.003 0.000 1.149 54 L CA 0.490 55.327 54.840 -0.005 0.000 0.872 54 L CB 0.057 42.112 42.059 -0.007 0.000 0.992 54 L HN 0.329 nan 8.230 nan 0.000 0.447 55 S N -0.209 115.490 115.700 -0.002 0.000 2.634 55 S HA 0.082 4.552 4.470 0.000 0.000 0.221 55 S C 1.343 175.943 174.600 -0.000 0.000 0.952 55 S CA -0.007 58.192 58.200 -0.001 0.000 0.930 55 S CB -0.094 63.105 63.200 -0.001 0.000 0.780 55 S HN 0.433 nan 8.310 nan 0.000 0.498 56 N N 0.919 119.619 118.700 0.000 0.000 2.368 56 N HA 0.150 4.890 4.740 0.000 0.000 0.178 56 N C 1.287 176.798 175.510 0.003 0.000 1.076 56 N CA 0.200 53.251 53.050 0.002 0.000 0.889 56 N CB -0.002 38.486 38.487 0.002 0.000 1.040 56 N HN 0.298 nan 8.380 nan 0.000 0.463 57 L N 1.612 122.836 121.223 0.002 0.000 2.395 57 L HA 0.108 4.448 4.340 0.000 0.000 0.218 57 L C 0.711 177.583 176.870 0.003 0.000 1.130 57 L CA 0.765 55.607 54.840 0.003 0.000 0.826 57 L CB -0.191 41.869 42.059 0.001 0.000 0.941 57 L HN -0.126 nan 8.230 nan 0.000 0.451 58 K N 1.247 121.648 120.400 0.002 0.000 2.466 58 K HA 0.188 4.508 4.320 0.000 0.000 0.278 58 K C -0.256 176.346 176.600 0.003 0.000 1.048 58 K CA 0.426 56.714 56.287 0.002 0.000 1.088 58 K CB 0.210 32.711 32.500 0.001 0.000 0.884 58 K HN 0.336 nan 8.250 nan 0.000 0.478 59 A N 5.969 128.790 122.820 0.003 0.000 2.312 59 A HA 0.495 4.815 4.320 0.000 0.000 0.328 59 A C -2.179 175.407 177.584 0.003 0.000 1.158 59 A CA -1.501 50.538 52.037 0.003 0.000 0.821 59 A CB 0.305 19.308 19.000 0.004 0.000 1.170 59 A HN 0.751 nan 8.150 nan 0.000 0.490 60 P HA 0.275 nan 4.420 nan 0.000 0.268 60 P C -1.269 176.032 177.300 0.002 0.000 1.204 60 P CA -0.005 63.096 63.100 0.002 0.000 0.768 60 P CB 0.842 32.544 31.700 0.002 0.000 0.842 61 L N 2.783 124.007 121.223 0.002 0.000 2.514 61 L HA 0.332 4.672 4.340 0.000 0.000 0.257 61 L C -0.992 175.879 176.870 0.001 0.000 1.101 61 L CA -0.453 54.388 54.840 0.002 0.000 0.911 61 L CB 0.858 42.918 42.059 0.001 0.000 1.162 61 L HN 0.179 nan 8.230 nan 0.000 0.477 62 D N 4.251 124.652 120.400 0.001 0.000 2.365 62 D HA 0.479 5.119 4.640 0.000 0.000 0.237 62 D C -0.266 176.035 176.300 0.001 0.000 1.190 62 D CA 0.309 54.310 54.000 0.001 0.000 0.867 62 D CB 0.449 41.250 40.800 0.001 0.000 1.050 62 D HN 0.473 nan 8.370 nan 0.000 0.491 63 I N 0.000 120.571 120.570 0.001 0.000 2.984 63 I HA 0.000 4.170 4.170 0.000 0.000 0.288 63 I CA 0.000 61.300 61.300 0.001 0.000 1.566 63 I CB 0.000 38.001 38.000 0.001 0.000 1.214 63 I HN 0.000 nan 8.210 nan 0.000 0.494