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_A 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 0.001 0.000 0.813 4 L CB 0.000 42.060 42.059 0.002 0.000 0.961 5 R N 3.768 124.268 120.500 0.001 0.000 2.215 5 R HA 0.699 5.039 4.340 0.000 0.000 0.337 5 R C -1.185 175.115 176.300 0.001 0.000 1.010 5 R CA -0.638 55.463 56.100 0.001 0.000 0.871 5 R CB 1.353 31.654 30.300 0.000 0.000 1.134 5 R HN 0.373 nan 8.270 nan 0.000 0.477 6 V N 4.537 124.452 119.914 0.002 0.000 2.313 6 V HA 0.111 4.231 4.120 0.000 0.000 0.278 6 V C 0.309 176.404 176.094 0.003 0.000 1.017 6 V CA -0.962 61.339 62.300 0.002 0.000 0.823 6 V CB 1.247 33.073 31.823 0.004 0.000 1.010 6 V HN 0.643 nan 8.190 nan 0.000 0.443 7 Q N 6.804 126.605 119.800 0.002 0.000 2.333 7 Q HA 0.037 4.377 4.340 0.000 0.000 0.299 7 Q C -1.214 174.788 176.000 0.003 0.000 1.067 7 Q CA -0.980 54.824 55.803 0.002 0.000 0.943 7 Q CB 0.601 29.340 28.738 0.001 0.000 1.233 7 Q HN 0.438 nan 8.270 nan 0.000 0.401 8 P HA -0.234 nan 4.420 nan 0.000 0.217 8 P C 0.926 178.230 177.300 0.006 0.000 1.148 8 P CA 1.590 64.693 63.100 0.005 0.000 0.828 8 P CB 0.230 31.933 31.700 0.004 0.000 0.783 9 E N 0.294 120.497 120.200 0.005 0.000 2.216 9 E HA -0.037 4.313 4.350 0.000 0.000 0.192 9 E C 1.908 178.512 176.600 0.006 0.000 0.988 9 E CA 1.012 57.416 56.400 0.005 0.000 0.834 9 E CB -0.868 28.834 29.700 0.003 0.000 0.772 9 E HN 0.172 nan 8.360 nan 0.000 0.479 10 A N 1.323 124.145 122.820 0.004 0.000 1.874 10 A HA -0.148 4.172 4.320 0.000 0.000 0.214 10 A C 2.259 179.848 177.584 0.008 0.000 1.189 10 A CA 1.417 53.455 52.037 0.003 0.000 0.615 10 A CB -0.447 18.553 19.000 -0.000 0.000 0.830 10 A HN 0.230 nan 8.150 nan 0.000 0.443 11 Q N 0.319 120.126 119.800 0.010 0.000 2.124 11 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 11 Q C 1.937 177.950 176.000 0.022 0.000 0.977 11 Q CA 2.126 57.938 55.803 0.016 0.000 0.850 11 Q CB -0.647 28.099 28.738 0.013 0.000 0.901 11 Q HN 0.546 nan 8.270 nan 0.000 0.429 12 A N 0.303 123.135 122.820 0.019 0.000 1.933 12 A HA -0.211 4.109 4.320 0.000 0.000 0.218 12 A C 1.991 179.594 177.584 0.032 0.000 1.175 12 A CA 1.705 53.755 52.037 0.022 0.000 0.628 12 A CB -0.438 18.572 19.000 0.016 0.000 0.814 12 A HN 0.414 nan 8.150 nan 0.000 0.444 13 K N -0.484 119.933 120.400 0.028 0.000 2.032 13 K HA -0.104 4.216 4.320 0.000 0.000 0.209 13 K C 1.866 178.506 176.600 0.067 0.000 1.048 13 K CA 1.590 57.897 56.287 0.034 0.000 0.927 13 K CB -0.396 32.111 32.500 0.011 0.000 0.712 13 K HN 0.305 nan 8.250 nan 0.000 0.441 14 V N 1.868 121.820 119.914 0.064 0.000 2.261 14 V HA -0.263 3.857 4.120 0.000 0.000 0.246 14 V C 1.637 177.813 176.094 0.137 0.000 1.047 14 V CA 1.966 64.332 62.300 0.111 0.000 1.015 14 V CB -0.477 31.390 31.823 0.074 0.000 0.642 14 V HN 0.299 nan 8.190 nan 0.000 0.446 15 D N 0.153 120.599 120.400 0.078 0.000 2.133 15 D HA -0.158 4.482 4.640 0.000 0.000 0.195 15 D C 2.143 178.474 176.300 0.051 0.000 0.997 15 D CA 1.425 55.456 54.000 0.052 0.000 0.840 15 D CB -0.413 40.405 40.800 0.030 0.000 0.947 15 D HN 0.318 nan 8.370 nan 0.000 0.452 16 V N 0.743 120.697 119.914 0.067 0.000 2.343 16 V HA -0.228 3.892 4.120 0.000 0.000 0.247 16 V C 2.142 178.290 176.094 0.090 0.000 1.051 16 V CA 1.335 63.672 62.300 0.061 0.000 1.036 16 V CB -0.568 31.294 31.823 0.065 0.000 0.654 16 V HN 0.108 nan 8.190 nan 0.000 0.451 17 F N 1.244 121.188 119.950 -0.010 0.000 2.102 17 F HA -0.159 4.368 4.527 0.000 0.000 0.298 17 F C 2.558 178.350 175.800 -0.014 0.000 1.105 17 F CA 1.924 59.917 58.000 -0.012 0.000 1.239 17 F CB -0.416 38.578 39.000 -0.010 0.000 0.991 17 F HN -0.087 nan 8.300 nan 0.000 0.474 18 R N 0.225 120.672 120.500 -0.088 0.000 2.120 18 R HA -0.153 4.187 4.340 0.000 0.000 0.234 18 R C 2.178 178.360 176.300 -0.196 0.000 1.123 18 R CA 1.853 57.831 56.100 -0.204 0.000 0.975 18 R CB -0.214 30.070 30.300 -0.027 0.000 0.866 18 R HN 0.465 nan 8.270 nan 0.000 0.446 19 E N -0.154 119.976 120.200 -0.117 0.000 2.046 19 E HA -0.146 4.204 4.350 0.000 0.000 0.190 19 E C 1.502 178.028 176.600 -0.124 0.000 0.982 19 E CA 1.090 57.433 56.400 -0.095 0.000 0.800 19 E CB 0.012 29.682 29.700 -0.049 0.000 0.756 19 E HN 0.298 nan 8.360 nan 0.000 0.449 20 D N 0.965 121.284 120.400 -0.135 0.000 2.123 20 D HA -0.169 4.471 4.640 0.000 0.000 0.196 20 D C 1.922 178.101 176.300 -0.203 0.000 0.992 20 D CA 0.730 54.649 54.000 -0.135 0.000 0.833 20 D CB -0.264 40.478 40.800 -0.098 0.000 0.954 20 D HN 0.032 nan 8.370 nan 0.000 0.455 21 L N 0.433 121.449 121.223 -0.344 0.000 2.046 21 L HA -0.132 4.208 4.340 0.000 0.000 0.208 21 L C 2.481 179.217 176.870 -0.223 0.000 1.077 21 L CA 1.360 55.988 54.840 -0.354 0.000 0.747 21 L CB -0.637 41.085 42.059 -0.561 0.000 0.896 21 L HN 0.183 nan 8.230 nan 0.000 0.432 22 C N -1.328 117.860 119.300 -0.187 0.000 2.429 22 C HA -0.168 4.292 4.460 0.000 0.000 0.277 22 C C 2.769 177.688 174.990 -0.117 0.000 1.262 22 C CA 1.558 60.497 59.018 -0.132 0.000 1.733 22 C CB -0.948 26.730 27.740 -0.103 0.000 2.010 22 C HN 0.635 nan 8.230 nan 0.000 0.483 23 T N 0.667 115.155 114.554 -0.111 0.000 2.622 23 T HA -0.179 4.171 4.350 0.000 0.000 0.266 23 T C 1.827 176.462 174.700 -0.108 0.000 1.047 23 T CA 1.858 63.902 62.100 -0.094 0.000 1.159 23 T CB -0.292 68.529 68.868 -0.079 0.000 0.863 23 T HN 0.622 nan 8.240 nan 0.000 0.422 24 K N 0.369 120.693 120.400 -0.125 0.000 2.113 24 K HA -0.102 4.218 4.320 0.000 0.000 0.208 24 K C 2.485 178.983 176.600 -0.170 0.000 1.047 24 K CA 1.578 57.781 56.287 -0.140 0.000 0.928 24 K CB -0.289 32.124 32.500 -0.145 0.000 0.716 24 K HN 0.264 nan 8.250 nan 0.000 0.446 25 T N 1.052 115.507 114.554 -0.165 0.000 2.857 25 T HA -0.081 4.269 4.350 0.000 0.000 0.266 25 T C 1.434 176.027 174.700 -0.179 0.000 1.048 25 T CA 1.126 63.117 62.100 -0.183 0.000 1.139 25 T CB -0.068 68.711 68.868 -0.147 0.000 0.874 25 T HN 0.326 nan 8.240 nan 0.000 0.455 26 E N 1.342 121.462 120.200 -0.134 0.000 2.150 26 E HA -0.093 4.257 4.350 0.000 0.000 0.193 26 E C 2.092 178.620 176.600 -0.121 0.000 0.985 26 E CA 0.779 57.112 56.400 -0.112 0.000 0.814 26 E CB -0.075 29.577 29.700 -0.080 0.000 0.752 26 E HN 0.354 nan 8.360 nan 0.000 0.466 27 N N 0.571 119.196 118.700 -0.126 0.000 2.216 27 N HA -0.097 4.643 4.740 0.000 0.000 0.183 27 N C 1.686 177.110 175.510 -0.144 0.000 1.017 27 N CA 0.595 53.583 53.050 -0.103 0.000 0.861 27 N CB -0.205 38.234 38.487 -0.080 0.000 0.986 27 N HN 0.054 nan 8.380 nan 0.000 0.428 28 L N 1.313 122.372 121.223 -0.272 0.000 1.970 28 L HA -0.074 4.266 4.340 0.000 0.000 0.212 28 L C 2.206 178.707 176.870 -0.614 0.000 1.071 28 L CA 1.333 55.873 54.840 -0.499 0.000 0.751 28 L CB -1.018 40.615 42.059 -0.710 0.000 0.889 28 L HN 0.116 nan 8.230 nan 0.000 0.432 29 L N -1.422 119.494 121.223 -0.513 0.000 1.994 29 L HA -0.123 4.217 4.340 0.000 0.000 0.208 29 L C 2.374 179.174 176.870 -0.118 0.000 1.071 29 L CA 1.474 56.126 54.840 -0.315 0.000 0.745 29 L CB -1.378 40.570 42.059 -0.185 0.000 0.892 29 L HN 0.408 nan 8.230 nan 0.000 0.431 30 G N -1.839 106.905 108.800 -0.092 0.000 2.679 30 G HA2 -0.126 3.834 3.960 0.000 0.000 0.212 30 G HA3 -0.126 3.834 3.960 0.000 0.000 0.212 30 G C 1.508 176.408 174.900 -0.001 0.000 1.137 30 G CA 1.087 46.167 45.100 -0.033 0.000 0.787 30 G HN 0.464 nan 8.290 nan 0.000 0.534 31 S N -2.526 113.182 115.700 0.014 0.000 3.718 31 S HA 0.033 4.503 4.470 0.000 0.000 0.238 31 S C 1.590 176.267 174.600 0.129 0.000 1.136 31 S CA 0.480 58.716 58.200 0.060 0.000 0.950 31 S CB -0.682 62.547 63.200 0.049 0.000 1.096 31 S HN 0.130 nan 8.310 nan 0.000 0.467 32 Y N 1.852 122.159 120.300 0.012 0.000 2.145 32 Y HA 0.021 4.571 4.550 0.000 0.000 0.286 32 Y C 1.887 177.940 175.900 0.254 0.000 1.145 32 Y CA 2.409 60.567 58.100 0.096 0.000 1.148 32 Y CB -0.371 38.132 38.460 0.072 0.000 0.981 32 Y HN 0.364 nan 8.280 nan 0.000 0.507 33 F N 0.075 120.171 119.950 0.244 0.000 2.069 33 F HA -0.126 4.401 4.527 0.000 0.000 0.298 33 F C -0.353 175.466 175.800 0.032 0.000 1.113 33 F CA 1.008 59.086 58.000 0.131 0.000 1.214 33 F CB -2.528 36.540 39.000 0.115 0.000 0.978 33 F HN 0.107 nan 8.300 nan 0.000 0.474 34 P HA -0.177 nan 4.420 nan 0.000 0.218 34 P C 1.721 179.049 177.300 0.047 0.000 1.149 34 P CA 1.816 64.980 63.100 0.107 0.000 0.817 34 P CB -0.135 31.614 31.700 0.082 0.000 0.785 35 K N 0.282 120.696 120.400 0.022 0.000 2.001 35 K HA -0.157 4.163 4.320 0.000 0.000 0.208 35 K C 1.848 178.396 176.600 -0.086 0.000 1.048 35 K CA 1.344 57.604 56.287 -0.046 0.000 0.932 35 K CB -0.248 32.198 32.500 -0.091 0.000 0.715 35 K HN -0.145 nan 8.250 nan 0.000 0.437 36 K N 1.012 121.330 120.400 -0.137 0.000 2.097 36 K HA -0.104 4.216 4.320 0.000 0.000 0.206 36 K C 2.180 178.746 176.600 -0.057 0.000 1.049 36 K CA 1.181 57.384 56.287 -0.139 0.000 0.933 36 K CB -0.345 32.056 32.500 -0.165 0.000 0.717 36 K HN 0.317 nan 8.250 nan 0.000 0.442 37 I N 0.803 121.357 120.570 -0.027 0.000 2.286 37 I HA -0.267 3.903 4.170 0.000 0.000 0.248 37 I C 2.170 178.284 176.117 -0.005 0.000 1.115 37 I CA 1.040 62.331 61.300 -0.014 0.000 1.392 37 I CB -0.113 37.889 38.000 0.003 0.000 1.065 37 I HN 0.024 nan 8.210 nan 0.000 0.418 38 S N 0.032 115.728 115.700 -0.006 0.000 2.371 38 S HA -0.128 4.342 4.470 0.000 0.000 0.224 38 S C 1.817 176.418 174.600 0.002 0.000 1.029 38 S CA 0.987 59.187 58.200 -0.001 0.000 0.978 38 S CB -0.150 63.048 63.200 -0.003 0.000 0.833 38 S HN 0.446 nan 8.310 nan 0.000 0.466 39 E N 1.239 121.432 120.200 -0.013 0.000 2.031 39 E HA -0.130 4.220 4.350 0.000 0.000 0.193 39 E C 2.035 178.664 176.600 0.047 0.000 0.994 39 E CA 1.124 57.520 56.400 -0.007 0.000 0.800 39 E CB -0.390 29.283 29.700 -0.045 0.000 0.752 39 E HN 0.389 nan 8.360 nan 0.000 0.447 40 L N 1.108 122.364 121.223 0.056 0.000 2.083 40 L HA -0.187 4.153 4.340 0.000 0.000 0.209 40 L C 2.344 179.274 176.870 0.100 0.000 1.083 40 L CA 0.975 55.887 54.840 0.121 0.000 0.752 40 L CB -0.349 41.752 42.059 0.070 0.000 0.899 40 L HN 0.090 nan 8.230 nan 0.000 0.433 41 D N 0.119 120.548 120.400 0.049 0.000 2.144 41 D HA -0.164 4.476 4.640 0.000 0.000 0.199 41 D C 2.129 178.458 176.300 0.048 0.000 0.984 41 D CA 1.351 55.369 54.000 0.030 0.000 0.834 41 D CB 0.206 41.015 40.800 0.015 0.000 0.955 41 D HN 0.280 nan 8.370 nan 0.000 0.465 42 A N -0.071 122.790 122.820 0.068 0.000 1.872 42 A HA -0.103 4.217 4.320 0.000 0.000 0.214 42 A C 2.107 179.782 177.584 0.152 0.000 1.187 42 A CA 0.771 52.855 52.037 0.078 0.000 0.614 42 A CB -1.033 18.000 19.000 0.055 0.000 0.826 42 A HN 0.317 nan 8.150 nan 0.000 0.442 43 F N 0.977 120.916 119.950 -0.018 0.000 2.154 43 F HA -0.176 4.351 4.527 0.000 0.000 0.301 43 F C 1.855 177.647 175.800 -0.013 0.000 1.087 43 F CA 1.378 59.369 58.000 -0.015 0.000 1.274 43 F CB -0.767 38.222 39.000 -0.018 0.000 1.009 43 F HN 0.154 nan 8.300 nan 0.000 0.485 44 L N -0.190 121.048 121.223 0.025 0.000 2.093 44 L HA -0.192 4.148 4.340 0.000 0.000 0.208 44 L C 2.213 179.058 176.870 -0.042 0.000 1.085 44 L CA 1.307 56.081 54.840 -0.110 0.000 0.755 44 L CB -0.529 41.477 42.059 -0.088 0.000 0.904 44 L HN -0.005 nan 8.230 nan 0.000 0.435 45 K N -0.204 120.204 120.400 0.014 0.000 2.525 45 K HA -0.004 4.316 4.320 0.000 0.000 0.192 45 K C 0.503 177.123 176.600 0.033 0.000 1.029 45 K CA 0.068 56.364 56.287 0.015 0.000 1.029 45 K CB 0.074 32.585 32.500 0.019 0.000 0.814 45 K HN 0.302 nan 8.250 nan 0.000 0.503 46 E N 0.803 121.043 120.200 0.067 0.000 2.349 46 E HA 0.026 4.376 4.350 0.000 0.000 0.265 46 E C -1.950 174.684 176.600 0.057 0.000 1.064 46 E CA -2.256 54.197 56.400 0.088 0.000 0.886 46 E CB 1.043 30.857 29.700 0.191 0.000 1.036 46 E HN -0.189 nan 8.360 nan 0.000 0.413 47 P HA -0.187 nan 4.420 nan 0.000 0.216 47 P C 0.621 177.941 177.300 0.035 0.000 1.150 47 P CA 1.588 64.708 63.100 0.032 0.000 0.837 47 P CB 0.164 31.883 31.700 0.031 0.000 0.786 48 A N -0.359 122.501 122.820 0.067 0.000 1.883 48 A HA -0.150 4.170 4.320 0.000 0.000 0.217 48 A C 1.878 179.479 177.584 0.029 0.000 1.186 48 A CA 1.431 53.511 52.037 0.073 0.000 0.624 48 A CB -1.593 17.498 19.000 0.152 0.000 0.822 48 A HN 0.156 nan 8.150 nan 0.000 0.444 49 L N -0.036 121.183 121.223 -0.006 0.000 2.688 49 L HA 0.153 4.493 4.340 0.000 0.000 0.234 49 L C -0.509 176.318 176.870 -0.071 0.000 1.192 49 L CA -0.061 54.716 54.840 -0.105 0.000 0.984 49 L CB -0.309 41.586 42.059 -0.274 0.000 1.232 49 L HN 0.307 nan 8.230 nan 0.000 0.465 50 N N 1.089 119.770 118.700 -0.031 0.000 2.722 50 N HA 0.217 4.957 4.740 0.000 0.000 0.242 50 N C -0.924 174.579 175.510 -0.012 0.000 1.398 50 N CA -0.090 52.945 53.050 -0.024 0.000 0.755 50 N CB 1.267 39.745 38.487 -0.015 0.000 1.268 50 N HN 0.199 nan 8.380 nan 0.000 0.522 51 E N 0.539 120.730 120.200 -0.015 0.000 2.165 51 E HA 0.461 4.811 4.350 0.000 0.000 0.266 51 E C 0.361 176.955 176.600 -0.011 0.000 0.889 51 E CA -0.511 55.884 56.400 -0.009 0.000 0.756 51 E CB 2.073 31.770 29.700 -0.005 0.000 1.131 51 E HN 0.425 nan 8.360 nan 0.000 0.411 52 A N 4.026 126.841 122.820 -0.008 0.000 1.872 52 A HA -0.049 4.271 4.320 0.000 0.000 0.214 52 A C 0.940 178.520 177.584 -0.007 0.000 1.187 52 A CA 0.829 52.861 52.037 -0.008 0.000 0.614 52 A CB 0.060 19.057 19.000 -0.006 0.000 0.826 52 A HN 0.462 nan 8.150 nan 0.000 0.442 53 N N 0.895 119.592 118.700 -0.005 0.000 2.462 53 N HA 0.337 5.077 4.740 0.000 0.000 0.242 53 N C 0.213 175.721 175.510 -0.004 0.000 1.010 53 N CA -0.062 52.986 53.050 -0.004 0.000 0.939 53 N CB 1.333 39.819 38.487 -0.002 0.000 1.127 53 N HN 0.291 nan 8.380 nan 0.000 0.509 54 L N 0.833 122.053 121.223 -0.005 0.000 2.599 54 L HA 0.025 4.365 4.340 0.000 0.000 0.230 54 L C 1.399 178.267 176.870 -0.003 0.000 1.141 54 L CA 0.450 55.287 54.840 -0.005 0.000 0.877 54 L CB 0.040 42.094 42.059 -0.007 0.000 1.009 54 L HN 0.357 nan 8.230 nan 0.000 0.447 55 S N -0.345 115.353 115.700 -0.002 0.000 2.562 55 S HA 0.011 4.481 4.470 0.000 0.000 0.221 55 S C 1.529 176.129 174.600 -0.000 0.000 0.975 55 S CA 0.214 58.413 58.200 -0.001 0.000 0.918 55 S CB -0.057 63.143 63.200 -0.001 0.000 0.772 55 S HN 0.465 nan 8.310 nan 0.000 0.531 56 N N 1.460 120.160 118.700 0.000 0.000 2.416 56 N HA 0.084 4.824 4.740 0.000 0.000 0.177 56 N C 1.404 176.916 175.510 0.002 0.000 1.036 56 N CA 0.379 53.430 53.050 0.001 0.000 0.901 56 N CB -0.176 38.312 38.487 0.002 0.000 0.976 56 N HN 0.302 nan 8.380 nan 0.000 0.444 57 L N 1.400 122.623 121.223 0.002 0.000 2.313 57 L HA 0.090 4.430 4.340 0.000 0.000 0.214 57 L C 0.699 177.571 176.870 0.003 0.000 1.119 57 L CA 0.688 55.530 54.840 0.003 0.000 0.809 57 L CB -0.192 41.867 42.059 0.000 0.000 0.933 57 L HN -0.126 nan 8.230 nan 0.000 0.449 58 K N 1.230 121.631 120.400 0.002 0.000 2.473 58 K HA 0.178 4.498 4.320 0.000 0.000 0.277 58 K C -0.281 176.320 176.600 0.002 0.000 1.052 58 K CA 0.440 56.728 56.287 0.002 0.000 1.114 58 K CB 0.229 32.730 32.500 0.001 0.000 0.869 58 K HN 0.332 nan 8.250 nan 0.000 0.481 59 A N 6.004 128.826 122.820 0.003 0.000 2.312 59 A HA 0.482 4.802 4.320 0.000 0.000 0.326 59 A C -2.179 175.406 177.584 0.003 0.000 1.172 59 A CA -1.506 50.533 52.037 0.003 0.000 0.821 59 A CB 0.329 19.331 19.000 0.004 0.000 1.166 59 A HN 0.750 nan 8.150 nan 0.000 0.493 60 P HA 0.227 nan 4.420 nan 0.000 0.268 60 P C -1.240 176.061 177.300 0.002 0.000 1.204 60 P CA -0.028 63.073 63.100 0.002 0.000 0.768 60 P CB 0.797 32.499 31.700 0.002 0.000 0.842 61 L N 3.108 124.332 121.223 0.002 0.000 2.470 61 L HA 0.280 4.620 4.340 0.000 0.000 0.253 61 L C -0.600 176.270 176.870 0.001 0.000 1.163 61 L CA -0.523 54.318 54.840 0.002 0.000 0.932 61 L CB 0.538 42.598 42.059 0.001 0.000 1.213 61 L HN 0.234 nan 8.230 nan 0.000 0.485 62 D N 3.934 124.335 120.400 0.002 0.000 2.344 62 D HA 0.374 5.014 4.640 0.000 0.000 0.253 62 D C -0.231 176.069 176.300 0.001 0.000 1.255 62 D CA 0.443 54.444 54.000 0.001 0.000 0.894 62 D CB 0.257 41.058 40.800 0.001 0.000 1.067 62 D HN 0.430 nan 8.370 nan 0.000 0.492 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 61.301 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