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_C 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 0.001 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 3.817 124.317 120.500 0.001 0.000 2.233 5 R HA 0.681 5.021 4.340 0.000 0.000 0.334 5 R C -1.161 175.139 176.300 0.001 0.000 1.037 5 R CA -0.644 55.457 56.100 0.001 0.000 0.920 5 R CB 1.300 31.600 30.300 0.000 0.000 1.137 5 R HN 0.375 nan 8.270 nan 0.000 0.492 6 V N 4.423 124.338 119.914 0.002 0.000 2.328 6 V HA 0.103 4.223 4.120 0.000 0.000 0.278 6 V C 0.315 176.411 176.094 0.003 0.000 1.021 6 V CA -0.928 61.373 62.300 0.003 0.000 0.838 6 V CB 1.301 33.126 31.823 0.004 0.000 0.999 6 V HN 0.621 nan 8.190 nan 0.000 0.447 7 Q N 7.123 126.924 119.800 0.002 0.000 2.315 7 Q HA 0.053 4.393 4.340 0.000 0.000 0.289 7 Q C -1.173 174.829 176.000 0.003 0.000 1.044 7 Q CA -1.104 54.700 55.803 0.002 0.000 0.920 7 Q CB 0.748 29.486 28.738 0.000 0.000 1.214 7 Q HN 0.455 nan 8.270 nan 0.000 0.392 8 P HA -0.281 nan 4.420 nan 0.000 0.216 8 P C 1.021 178.324 177.300 0.006 0.000 1.157 8 P CA 1.798 64.901 63.100 0.005 0.000 0.880 8 P CB 0.215 31.917 31.700 0.004 0.000 0.791 9 E N 0.828 121.031 120.200 0.004 0.000 2.072 9 E HA -0.117 4.233 4.350 0.000 0.000 0.190 9 E C 2.085 178.688 176.600 0.006 0.000 0.982 9 E CA 1.449 57.852 56.400 0.005 0.000 0.803 9 E CB -1.177 28.524 29.700 0.003 0.000 0.755 9 E HN 0.186 nan 8.360 nan 0.000 0.453 10 A N 1.207 124.029 122.820 0.004 0.000 1.898 10 A HA -0.206 4.114 4.320 0.000 0.000 0.216 10 A C 2.266 179.855 177.584 0.008 0.000 1.181 10 A CA 1.839 53.877 52.037 0.002 0.000 0.620 10 A CB -0.601 18.398 19.000 -0.001 0.000 0.819 10 A HN 0.309 nan 8.150 nan 0.000 0.442 11 Q N 0.134 119.939 119.800 0.010 0.000 2.124 11 Q HA -0.026 4.314 4.340 0.000 0.000 0.202 11 Q C 1.965 177.978 176.000 0.022 0.000 0.977 11 Q CA 2.088 57.900 55.803 0.015 0.000 0.850 11 Q CB -0.660 28.086 28.738 0.013 0.000 0.901 11 Q HN 0.541 nan 8.270 nan 0.000 0.429 12 A N 0.469 123.299 122.820 0.018 0.000 1.908 12 A HA -0.233 4.087 4.320 0.000 0.000 0.218 12 A C 2.005 179.607 177.584 0.031 0.000 1.181 12 A CA 1.806 53.856 52.037 0.021 0.000 0.627 12 A CB -0.485 18.524 19.000 0.015 0.000 0.818 12 A HN 0.427 nan 8.150 nan 0.000 0.445 13 K N -0.525 119.891 120.400 0.027 0.000 2.063 13 K HA -0.111 4.209 4.320 0.000 0.000 0.208 13 K C 1.853 178.490 176.600 0.063 0.000 1.048 13 K CA 1.605 57.911 56.287 0.032 0.000 0.928 13 K CB -0.390 32.116 32.500 0.009 0.000 0.713 13 K HN 0.319 nan 8.250 nan 0.000 0.442 14 V N 1.768 121.718 119.914 0.061 0.000 2.307 14 V HA -0.250 3.870 4.120 0.000 0.000 0.245 14 V C 1.625 177.802 176.094 0.137 0.000 1.045 14 V CA 1.916 64.279 62.300 0.106 0.000 1.024 14 V CB -0.461 31.405 31.823 0.071 0.000 0.651 14 V HN 0.291 nan 8.190 nan 0.000 0.449 15 D N 0.195 120.642 120.400 0.078 0.000 2.133 15 D HA -0.156 4.484 4.640 0.000 0.000 0.195 15 D C 2.158 178.490 176.300 0.053 0.000 0.997 15 D CA 1.397 55.429 54.000 0.053 0.000 0.840 15 D CB -0.397 40.421 40.800 0.031 0.000 0.947 15 D HN 0.312 nan 8.370 nan 0.000 0.452 16 V N 0.767 120.723 119.914 0.070 0.000 2.295 16 V HA -0.233 3.887 4.120 0.000 0.000 0.246 16 V C 2.158 178.311 176.094 0.099 0.000 1.049 16 V CA 1.421 63.760 62.300 0.066 0.000 1.024 16 V CB -0.582 31.282 31.823 0.068 0.000 0.648 16 V HN 0.106 nan 8.190 nan 0.000 0.447 17 F N 1.321 121.265 119.950 -0.010 0.000 2.102 17 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 17 F C 2.562 178.355 175.800 -0.013 0.000 1.105 17 F CA 2.055 60.048 58.000 -0.011 0.000 1.239 17 F CB -0.429 38.566 39.000 -0.010 0.000 0.991 17 F HN -0.084 nan 8.300 nan 0.000 0.474 18 R N 0.173 120.627 120.500 -0.076 0.000 2.152 18 R HA -0.145 4.195 4.340 0.000 0.000 0.232 18 R C 2.109 178.282 176.300 -0.212 0.000 1.117 18 R CA 1.739 57.705 56.100 -0.223 0.000 0.981 18 R CB -0.166 30.121 30.300 -0.021 0.000 0.870 18 R HN 0.482 nan 8.270 nan 0.000 0.451 19 E N -0.330 119.791 120.200 -0.132 0.000 2.060 19 E HA -0.120 4.230 4.350 0.000 0.000 0.189 19 E C 1.410 177.930 176.600 -0.135 0.000 0.974 19 E CA 0.959 57.297 56.400 -0.104 0.000 0.808 19 E CB 0.049 29.716 29.700 -0.054 0.000 0.768 19 E HN 0.289 nan 8.360 nan 0.000 0.453 20 D N 1.071 121.385 120.400 -0.143 0.000 2.133 20 D HA -0.178 4.462 4.640 0.000 0.000 0.195 20 D C 1.919 178.098 176.300 -0.202 0.000 0.997 20 D CA 0.776 54.694 54.000 -0.137 0.000 0.840 20 D CB -0.242 40.502 40.800 -0.092 0.000 0.947 20 D HN 0.033 nan 8.370 nan 0.000 0.452 21 L N 0.351 121.364 121.223 -0.351 0.000 2.083 21 L HA -0.122 4.218 4.340 0.000 0.000 0.209 21 L C 2.460 179.195 176.870 -0.226 0.000 1.083 21 L CA 1.324 55.951 54.840 -0.355 0.000 0.752 21 L CB -0.567 41.140 42.059 -0.586 0.000 0.899 21 L HN 0.180 nan 8.230 nan 0.000 0.433 22 C N -1.386 117.797 119.300 -0.195 0.000 2.446 22 C HA -0.154 4.306 4.460 0.000 0.000 0.277 22 C C 2.760 177.680 174.990 -0.118 0.000 1.275 22 C CA 1.498 60.434 59.018 -0.137 0.000 1.727 22 C CB -0.917 26.757 27.740 -0.110 0.000 2.010 22 C HN 0.627 nan 8.230 nan 0.000 0.486 23 T N 0.723 115.211 114.554 -0.111 0.000 2.622 23 T HA -0.178 4.172 4.350 0.000 0.000 0.266 23 T C 1.832 176.470 174.700 -0.103 0.000 1.047 23 T CA 1.844 63.889 62.100 -0.091 0.000 1.159 23 T CB -0.295 68.527 68.868 -0.077 0.000 0.863 23 T HN 0.619 nan 8.240 nan 0.000 0.422 24 K N 0.368 120.697 120.400 -0.118 0.000 2.113 24 K HA -0.106 4.214 4.320 0.000 0.000 0.208 24 K C 2.466 178.971 176.600 -0.158 0.000 1.047 24 K CA 1.590 57.798 56.287 -0.131 0.000 0.928 24 K CB -0.297 32.123 32.500 -0.134 0.000 0.716 24 K HN 0.270 nan 8.250 nan 0.000 0.446 25 T N 1.035 115.496 114.554 -0.156 0.000 2.904 25 T HA -0.075 4.275 4.350 0.000 0.000 0.267 25 T C 1.432 176.029 174.700 -0.172 0.000 1.059 25 T CA 1.078 63.073 62.100 -0.175 0.000 1.137 25 T CB -0.051 68.730 68.868 -0.145 0.000 0.879 25 T HN 0.325 nan 8.240 nan 0.000 0.467 26 E N 1.330 121.452 120.200 -0.129 0.000 2.150 26 E HA -0.089 4.261 4.350 0.000 0.000 0.193 26 E C 2.100 178.632 176.600 -0.114 0.000 0.985 26 E CA 0.765 57.100 56.400 -0.108 0.000 0.814 26 E CB -0.065 29.588 29.700 -0.078 0.000 0.752 26 E HN 0.352 nan 8.360 nan 0.000 0.466 27 N N 0.625 119.255 118.700 -0.115 0.000 2.171 27 N HA -0.103 4.637 4.740 0.000 0.000 0.184 27 N C 1.712 177.148 175.510 -0.122 0.000 1.021 27 N CA 0.618 53.614 53.050 -0.090 0.000 0.854 27 N CB -0.244 38.203 38.487 -0.068 0.000 0.994 27 N HN 0.049 nan 8.380 nan 0.000 0.426 28 L N 1.312 122.389 121.223 -0.243 0.000 1.970 28 L HA -0.091 4.249 4.340 0.000 0.000 0.212 28 L C 2.211 178.743 176.870 -0.564 0.000 1.071 28 L CA 1.355 55.928 54.840 -0.444 0.000 0.751 28 L CB -1.007 40.655 42.059 -0.662 0.000 0.889 28 L HN 0.127 nan 8.230 nan 0.000 0.432 29 L N -1.532 119.402 121.223 -0.482 0.000 2.005 29 L HA -0.105 4.235 4.340 0.000 0.000 0.207 29 L C 2.395 179.194 176.870 -0.117 0.000 1.072 29 L CA 1.431 56.082 54.840 -0.315 0.000 0.744 29 L CB -1.382 40.557 42.059 -0.199 0.000 0.895 29 L HN 0.398 nan 8.230 nan 0.000 0.433 30 G N -1.751 106.997 108.800 -0.087 0.000 2.559 30 G HA2 -0.138 3.822 3.960 0.000 0.000 0.216 30 G HA3 -0.138 3.822 3.960 0.000 0.000 0.216 30 G C 1.539 176.439 174.900 0.001 0.000 1.126 30 G CA 1.106 46.187 45.100 -0.031 0.000 0.778 30 G HN 0.455 nan 8.290 nan 0.000 0.543 31 S N -2.449 113.262 115.700 0.018 0.000 3.640 31 S HA 0.040 4.510 4.470 0.000 0.000 0.246 31 S C 1.636 176.310 174.600 0.124 0.000 1.133 31 S CA 0.468 58.704 58.200 0.061 0.000 0.882 31 S CB -0.690 62.542 63.200 0.052 0.000 1.015 31 S HN 0.133 nan 8.310 nan 0.000 0.469 32 Y N 1.702 122.016 120.300 0.023 0.000 2.128 32 Y HA 0.006 4.556 4.550 -0.000 0.000 0.284 32 Y C 1.863 177.924 175.900 0.269 0.000 1.154 32 Y CA 2.380 60.545 58.100 0.109 0.000 1.149 32 Y CB -0.327 38.189 38.460 0.093 0.000 0.976 32 Y HN 0.377 nan 8.280 nan 0.000 0.505 33 F N -0.008 120.074 119.950 0.221 0.000 2.102 33 F HA -0.073 4.454 4.527 0.000 0.000 0.298 33 F C -0.396 175.419 175.800 0.025 0.000 1.105 33 F CA 0.732 58.805 58.000 0.122 0.000 1.239 33 F CB -2.456 36.612 39.000 0.113 0.000 0.991 33 F HN 0.089 nan 8.300 nan 0.000 0.474 34 P HA -0.170 nan 4.420 nan 0.000 0.218 34 P C 1.702 179.025 177.300 0.039 0.000 1.149 34 P CA 1.707 64.868 63.100 0.100 0.000 0.817 34 P CB -0.113 31.633 31.700 0.077 0.000 0.785 35 K N 0.365 120.771 120.400 0.011 0.000 2.001 35 K HA -0.155 4.165 4.320 0.000 0.000 0.208 35 K C 1.846 178.388 176.600 -0.096 0.000 1.048 35 K CA 1.342 57.593 56.287 -0.059 0.000 0.932 35 K CB -0.245 32.187 32.500 -0.113 0.000 0.715 35 K HN -0.149 nan 8.250 nan 0.000 0.437 36 K N 0.976 121.285 120.400 -0.152 0.000 2.103 36 K HA -0.112 4.208 4.320 0.000 0.000 0.207 36 K C 2.175 178.736 176.600 -0.065 0.000 1.048 36 K CA 1.194 57.392 56.287 -0.149 0.000 0.930 36 K CB -0.338 32.053 32.500 -0.181 0.000 0.716 36 K HN 0.322 nan 8.250 nan 0.000 0.444 37 I N 0.773 121.322 120.570 -0.034 0.000 2.286 37 I HA -0.266 3.904 4.170 0.000 0.000 0.248 37 I C 2.200 178.312 176.117 -0.007 0.000 1.115 37 I CA 1.038 62.327 61.300 -0.017 0.000 1.392 37 I CB -0.127 37.874 38.000 0.002 0.000 1.065 37 I HN 0.024 nan 8.210 nan 0.000 0.418 38 S N 0.056 115.750 115.700 -0.009 0.000 2.371 38 S HA -0.136 4.334 4.470 0.000 0.000 0.224 38 S C 1.827 176.427 174.600 -0.001 0.000 1.029 38 S CA 1.028 59.226 58.200 -0.004 0.000 0.978 38 S CB -0.167 63.029 63.200 -0.007 0.000 0.833 38 S HN 0.441 nan 8.310 nan 0.000 0.466 39 E N 1.175 121.364 120.200 -0.017 0.000 2.038 39 E HA -0.142 4.208 4.350 0.000 0.000 0.195 39 E C 2.045 178.672 176.600 0.044 0.000 1.000 39 E CA 1.150 57.543 56.400 -0.012 0.000 0.803 39 E CB -0.382 29.286 29.700 -0.052 0.000 0.750 39 E HN 0.396 nan 8.360 nan 0.000 0.448 40 L N 1.015 122.270 121.223 0.053 0.000 2.083 40 L HA -0.180 4.160 4.340 0.000 0.000 0.209 40 L C 2.349 179.281 176.870 0.103 0.000 1.083 40 L CA 0.984 55.897 54.840 0.121 0.000 0.752 40 L CB -0.332 41.769 42.059 0.070 0.000 0.899 40 L HN 0.088 nan 8.230 nan 0.000 0.433 41 D N 0.106 120.536 120.400 0.049 0.000 2.178 41 D HA -0.160 4.480 4.640 0.000 0.000 0.201 41 D C 2.096 178.425 176.300 0.049 0.000 0.980 41 D CA 1.300 55.319 54.000 0.031 0.000 0.842 41 D CB 0.232 41.041 40.800 0.015 0.000 0.948 41 D HN 0.283 nan 8.370 nan 0.000 0.472 42 A N -0.241 122.621 122.820 0.070 0.000 1.898 42 A HA -0.071 4.249 4.320 0.000 0.000 0.214 42 A C 2.061 179.740 177.584 0.158 0.000 1.183 42 A CA 0.627 52.712 52.037 0.080 0.000 0.622 42 A CB -0.953 18.081 19.000 0.056 0.000 0.824 42 A HN 0.310 nan 8.150 nan 0.000 0.444 43 F N 1.076 121.015 119.950 -0.018 0.000 2.120 43 F HA -0.163 4.364 4.527 0.000 0.000 0.300 43 F C 1.852 177.644 175.800 -0.013 0.000 1.095 43 F CA 1.332 59.322 58.000 -0.016 0.000 1.249 43 F CB -0.776 38.214 39.000 -0.018 0.000 0.995 43 F HN 0.152 nan 8.300 nan 0.000 0.480 44 L N -0.095 121.142 121.223 0.022 0.000 2.093 44 L HA -0.205 4.135 4.340 0.000 0.000 0.208 44 L C 2.176 179.017 176.870 -0.048 0.000 1.085 44 L CA 1.386 56.153 54.840 -0.122 0.000 0.755 44 L CB -0.568 41.436 42.059 -0.091 0.000 0.904 44 L HN 0.014 nan 8.230 nan 0.000 0.435 45 K N -0.166 120.241 120.400 0.012 0.000 2.525 45 K HA -0.003 4.317 4.320 0.000 0.000 0.192 45 K C 0.470 177.089 176.600 0.031 0.000 1.029 45 K CA 0.066 56.362 56.287 0.014 0.000 1.029 45 K CB 0.051 32.562 32.500 0.018 0.000 0.814 45 K HN 0.308 nan 8.250 nan 0.000 0.503 46 E N 0.728 120.966 120.200 0.063 0.000 2.349 46 E HA 0.037 4.387 4.350 0.000 0.000 0.265 46 E C -1.954 174.677 176.600 0.052 0.000 1.064 46 E CA -2.344 54.108 56.400 0.086 0.000 0.886 46 E CB 1.088 30.904 29.700 0.193 0.000 1.036 46 E HN -0.194 nan 8.360 nan 0.000 0.413 47 P HA -0.189 nan 4.420 nan 0.000 0.216 47 P C 0.614 177.933 177.300 0.030 0.000 1.150 47 P CA 1.584 64.702 63.100 0.030 0.000 0.837 47 P CB 0.174 31.892 31.700 0.030 0.000 0.786 48 A N -0.397 122.460 122.820 0.061 0.000 1.883 48 A HA -0.149 4.171 4.320 0.000 0.000 0.217 48 A C 1.906 179.501 177.584 0.018 0.000 1.186 48 A CA 1.432 53.509 52.037 0.066 0.000 0.624 48 A CB -1.588 17.499 19.000 0.145 0.000 0.822 48 A HN 0.154 nan 8.150 nan 0.000 0.444 49 L N -0.090 121.118 121.223 -0.025 0.000 2.645 49 L HA 0.138 4.478 4.340 0.000 0.000 0.234 49 L C -0.439 176.382 176.870 -0.082 0.000 1.165 49 L CA -0.047 54.719 54.840 -0.124 0.000 0.944 49 L CB -0.275 41.600 42.059 -0.307 0.000 1.149 49 L HN 0.298 nan 8.230 nan 0.000 0.446 50 N N 1.140 119.817 118.700 -0.038 0.000 2.725 50 N HA 0.232 4.972 4.740 0.000 0.000 0.248 50 N C -0.882 174.619 175.510 -0.016 0.000 1.402 50 N CA -0.066 52.967 53.050 -0.029 0.000 0.766 50 N CB 1.250 39.725 38.487 -0.019 0.000 1.223 50 N HN 0.200 nan 8.380 nan 0.000 0.515 51 E N 0.498 120.687 120.200 -0.018 0.000 2.191 51 E HA 0.450 4.800 4.350 0.000 0.000 0.263 51 E C 0.331 176.923 176.600 -0.012 0.000 0.881 51 E CA -0.516 55.878 56.400 -0.011 0.000 0.757 51 E CB 2.067 31.762 29.700 -0.008 0.000 1.147 51 E HN 0.408 nan 8.360 nan 0.000 0.414 52 A N 4.020 126.834 122.820 -0.009 0.000 1.872 52 A HA -0.051 4.269 4.320 0.000 0.000 0.214 52 A C 0.932 178.511 177.584 -0.008 0.000 1.187 52 A CA 0.851 52.883 52.037 -0.009 0.000 0.614 52 A CB 0.056 19.052 19.000 -0.007 0.000 0.826 52 A HN 0.464 nan 8.150 nan 0.000 0.442 53 N N 0.815 119.512 118.700 -0.006 0.000 2.439 53 N HA 0.355 5.095 4.740 0.000 0.000 0.249 53 N C 0.308 175.815 175.510 -0.005 0.000 1.003 53 N CA -0.063 52.984 53.050 -0.005 0.000 0.942 53 N CB 1.389 39.874 38.487 -0.003 0.000 1.115 53 N HN 0.290 nan 8.380 nan 0.000 0.505 54 L N 0.565 121.784 121.223 -0.006 0.000 2.492 54 L HA 0.050 4.390 4.340 0.000 0.000 0.223 54 L C 1.231 178.098 176.870 -0.004 0.000 1.132 54 L CA 0.552 55.388 54.840 -0.006 0.000 0.850 54 L CB 0.111 42.165 42.059 -0.008 0.000 0.966 54 L HN 0.318 nan 8.230 nan 0.000 0.454 55 S N 0.227 115.925 115.700 -0.003 0.000 2.743 55 S HA 0.075 4.545 4.470 0.000 0.000 0.230 55 S C 1.189 175.788 174.600 -0.001 0.000 0.950 55 S CA 0.028 58.227 58.200 -0.002 0.000 0.976 55 S CB -0.238 62.961 63.200 -0.002 0.000 0.779 55 S HN 0.402 nan 8.310 nan 0.000 0.487 56 N N 0.671 119.370 118.700 -0.001 0.000 2.407 56 N HA 0.163 4.903 4.740 0.000 0.000 0.182 56 N C 1.249 176.760 175.510 0.002 0.000 1.079 56 N CA 0.132 53.183 53.050 0.001 0.000 0.882 56 N CB 0.002 38.490 38.487 0.001 0.000 1.106 56 N HN 0.307 nan 8.380 nan 0.000 0.461 57 L N 1.678 122.901 121.223 0.001 0.000 2.395 57 L HA 0.120 4.460 4.340 0.000 0.000 0.218 57 L C 0.708 177.579 176.870 0.002 0.000 1.130 57 L CA 0.806 55.647 54.840 0.002 0.000 0.826 57 L CB -0.183 41.876 42.059 -0.001 0.000 0.941 57 L HN -0.118 nan 8.230 nan 0.000 0.451 58 K N 1.259 121.659 120.400 0.001 0.000 2.466 58 K HA 0.188 4.508 4.320 0.000 0.000 0.278 58 K C -0.254 176.347 176.600 0.002 0.000 1.048 58 K CA 0.421 56.708 56.287 0.001 0.000 1.088 58 K CB 0.221 32.721 32.500 0.000 0.000 0.884 58 K HN 0.338 nan 8.250 nan 0.000 0.478 59 A N 5.984 128.806 122.820 0.002 0.000 2.312 59 A HA 0.479 4.799 4.320 0.000 0.000 0.326 59 A C -2.180 175.405 177.584 0.002 0.000 1.172 59 A CA -1.497 50.541 52.037 0.003 0.000 0.821 59 A CB 0.310 19.313 19.000 0.004 0.000 1.166 59 A HN 0.745 nan 8.150 nan 0.000 0.493 60 P HA 0.124 nan 4.420 nan 0.000 0.268 60 P C 0.039 177.340 177.300 0.002 0.000 1.204 60 P CA -0.218 62.884 63.100 0.002 0.000 0.768 60 P CB 1.124 32.825 31.700 0.002 0.000 0.842 61 L N 2.388 123.612 121.223 0.002 0.000 2.327 61 L HA 0.241 4.581 4.340 0.000 0.000 0.192 61 L C -0.059 176.812 176.870 0.002 0.000 1.158 61 L CA 1.522 56.362 54.840 0.002 0.000 0.813 61 L CB -1.230 40.830 42.059 0.001 0.000 1.021 61 L HN 0.631 nan 8.230 nan 0.000 0.481 62 D N -0.274 120.127 120.400 0.001 0.000 4.669 62 D HA -0.154 4.486 4.640 0.000 0.000 0.240 62 D C -0.784 175.517 176.300 0.001 0.000 1.111 62 D CA 0.635 54.636 54.000 0.001 0.000 1.179 62 D CB -0.780 40.020 40.800 0.001 0.000 0.750 62 D HN 0.235 nan 8.370 nan 0.000 0.360 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