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 1i0c_1_A DATA FIRST_RESID 6 DATA SEQUENCE KKYAKSKYDF VARNSSELSV MKDDVLEILD DRRQWWKVRN ASGDSGFVPN DATA SEQUENCE NILDIMRTP 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.524 176.600 -0.127 0.000 0.988 6 K CA 0.000 56.217 56.287 -0.118 0.000 0.838 6 K CB 0.000 32.451 32.500 -0.082 0.000 1.064 7 K N 1.779 122.004 120.400 -0.293 0.000 2.259 7 K HA 0.565 4.884 4.320 -0.001 0.000 0.249 7 K C -1.309 175.055 176.600 -0.394 0.000 0.942 7 K CA -0.795 55.365 56.287 -0.211 0.000 0.816 7 K CB 1.389 33.767 32.500 -0.205 0.000 1.155 7 K HN 0.345 nan 8.250 nan 0.000 0.428 8 Y N -0.151 120.128 120.300 -0.036 0.000 2.576 8 Y HA 0.657 5.207 4.550 -0.000 0.000 0.346 8 Y C -0.388 175.527 175.900 0.026 0.000 1.018 8 Y CA -0.914 57.181 58.100 -0.008 0.000 1.050 8 Y CB 2.448 40.906 38.460 -0.004 0.000 1.280 8 Y HN 0.666 nan 8.280 nan 0.000 0.474 9 A N 1.912 124.869 122.820 0.228 0.000 2.515 9 A HA 0.786 5.106 4.320 -0.001 0.000 0.296 9 A C -1.621 176.050 177.584 0.145 0.000 1.094 9 A CA -0.978 51.177 52.037 0.197 0.000 0.718 9 A CB 2.076 21.256 19.000 0.299 0.000 1.307 9 A HN 0.652 nan 8.150 nan 0.000 0.408 10 K N 0.586 121.039 120.400 0.088 0.000 2.270 10 K HA 0.572 4.891 4.320 -0.001 0.000 0.255 10 K C -0.526 176.072 176.600 -0.004 0.000 0.936 10 K CA -0.273 56.036 56.287 0.037 0.000 0.809 10 K CB 1.676 34.181 32.500 0.008 0.000 1.131 10 K HN 0.643 nan 8.250 nan 0.000 0.427 11 S N 2.462 118.152 115.700 -0.016 0.000 2.545 11 S HA 0.175 4.645 4.470 -0.001 0.000 0.275 11 S C 0.484 175.002 174.600 -0.137 0.000 1.299 11 S CA -0.345 57.824 58.200 -0.052 0.000 1.048 11 S CB 0.715 63.912 63.200 -0.006 0.000 0.938 11 S HN 0.679 nan 8.310 nan 0.000 0.496 12 K N 2.788 123.028 120.400 -0.265 0.000 2.323 12 K HA 0.117 4.437 4.320 -0.001 0.000 0.197 12 K C -0.552 175.554 176.600 -0.823 0.000 1.043 12 K CA 0.718 56.645 56.287 -0.599 0.000 0.997 12 K CB 0.264 32.223 32.500 -0.902 0.000 0.807 12 K HN 0.618 nan 8.250 nan 0.000 0.497 13 Y N 0.185 120.477 120.300 -0.014 0.000 2.669 13 Y HA 0.239 4.788 4.550 -0.001 0.000 0.335 13 Y C -0.144 175.774 175.900 0.029 0.000 1.116 13 Y CA -1.689 56.412 58.100 0.002 0.000 1.081 13 Y CB 0.700 39.158 38.460 -0.004 0.000 1.297 13 Y HN -0.197 nan 8.280 nan 0.000 0.484 14 D N 0.620 121.159 120.400 0.233 0.000 2.344 14 D HA 0.275 4.915 4.640 -0.001 0.000 0.244 14 D C -1.301 175.131 176.300 0.221 0.000 1.134 14 D CA 0.393 54.489 54.000 0.159 0.000 0.930 14 D CB 0.990 41.847 40.800 0.095 0.000 1.175 14 D HN 0.365 nan 8.370 nan 0.000 0.437 15 F N 0.625 120.594 119.950 0.031 0.000 2.588 15 F HA 0.344 4.871 4.527 -0.001 0.000 0.318 15 F C -1.694 174.128 175.800 0.036 0.000 1.155 15 F CA -0.748 57.260 58.000 0.015 0.000 0.967 15 F CB 1.186 40.174 39.000 -0.020 0.000 1.236 15 F HN 0.033 nan 8.300 nan 0.000 0.455 16 V N 5.983 125.286 119.914 -1.018 0.000 2.370 16 V HA 0.717 4.836 4.120 -0.001 0.000 0.283 16 V C 0.349 175.848 176.094 -0.992 0.000 1.023 16 V CA -0.635 61.225 62.300 -0.733 0.000 0.857 16 V CB 1.129 32.751 31.823 -0.334 0.000 0.985 16 V HN 1.049 nan 8.190 nan 0.000 0.443 17 A N 4.606 127.100 122.820 -0.544 0.000 2.511 17 A HA 0.371 4.691 4.320 -0.001 0.000 0.242 17 A C 1.000 178.540 177.584 -0.074 0.000 1.069 17 A CA 0.059 51.998 52.037 -0.165 0.000 0.763 17 A CB 0.094 19.122 19.000 0.046 0.000 1.001 17 A HN 0.846 nan 8.150 nan 0.000 0.498 18 R N 0.352 120.883 120.500 0.050 0.000 2.282 18 R HA 0.142 4.481 4.340 -0.001 0.000 0.195 18 R C -0.104 176.217 176.300 0.036 0.000 0.909 18 R CA 1.033 57.156 56.100 0.037 0.000 1.039 18 R CB 0.074 30.418 30.300 0.074 0.000 1.015 18 R HN 0.992 nan 8.270 nan 0.000 0.513 19 N N -3.482 115.252 118.700 0.057 0.000 3.039 19 N HA 0.064 4.803 4.740 -0.001 0.000 0.257 19 N C 0.194 175.740 175.510 0.059 0.000 1.497 19 N CA -0.274 52.798 53.050 0.038 0.000 0.861 19 N CB 0.629 39.125 38.487 0.016 0.000 1.479 19 N HN -0.214 nan 8.380 nan 0.000 0.547 20 S N -0.621 115.106 115.700 0.045 0.000 2.407 20 S HA -0.232 4.237 4.470 -0.001 0.000 0.235 20 S C 1.550 176.201 174.600 0.086 0.000 1.036 20 S CA 2.226 60.460 58.200 0.056 0.000 1.013 20 S CB -0.689 62.533 63.200 0.038 0.000 0.820 20 S HN 0.596 nan 8.310 nan 0.000 0.476 21 S N 0.026 115.777 115.700 0.086 0.000 2.425 21 S HA 0.137 4.606 4.470 -0.001 0.000 0.225 21 S C 0.617 175.359 174.600 0.236 0.000 1.024 21 S CA -0.070 58.207 58.200 0.128 0.000 0.951 21 S CB -0.361 62.871 63.200 0.053 0.000 0.796 21 S HN 0.712 nan 8.310 nan 0.000 0.498 22 E N 0.258 120.612 120.200 0.258 0.000 2.397 22 E HA 0.357 4.707 4.350 -0.001 0.000 0.254 22 E C -0.940 175.901 176.600 0.401 0.000 1.231 22 E CA -0.243 56.424 56.400 0.445 0.000 0.954 22 E CB 0.549 30.601 29.700 0.587 0.000 1.024 22 E HN 0.241 nan 8.360 nan 0.000 0.481 23 L N 0.163 121.691 121.223 0.508 0.000 2.410 23 L HA 0.312 4.652 4.340 -0.001 0.000 0.270 23 L C -0.850 176.278 176.870 0.430 0.000 0.983 23 L CA -0.226 54.827 54.840 0.355 0.000 0.822 23 L CB 2.205 44.415 42.059 0.252 0.000 1.285 23 L HN 0.326 nan 8.230 nan 0.000 0.409 24 S N 2.889 118.725 115.700 0.228 0.000 2.565 24 S HA 0.684 5.153 4.470 -0.001 0.000 0.276 24 S C -0.542 174.174 174.600 0.193 0.000 1.326 24 S CA -0.196 58.096 58.200 0.153 0.000 1.045 24 S CB 1.031 64.247 63.200 0.026 0.000 0.918 24 S HN 0.687 nan 8.310 nan 0.000 0.505 25 V N 1.201 121.244 119.914 0.214 0.000 3.114 25 V HA 0.707 4.826 4.120 -0.001 0.000 0.308 25 V C -1.031 175.135 176.094 0.121 0.000 1.168 25 V CA -1.121 61.278 62.300 0.165 0.000 1.015 25 V CB 2.131 34.063 31.823 0.181 0.000 1.050 25 V HN 0.683 nan 8.190 nan 0.000 0.433 26 M N 2.107 121.757 119.600 0.083 0.000 2.528 26 M HA 0.530 5.009 4.480 -0.001 0.000 0.321 26 M C -0.310 176.018 176.300 0.046 0.000 1.153 26 M CA -0.677 54.660 55.300 0.060 0.000 0.951 26 M CB 1.763 34.387 32.600 0.040 0.000 1.705 26 M HN 0.991 nan 8.290 nan 0.000 0.451 27 K N 1.561 121.983 120.400 0.037 0.000 2.524 27 K HA -0.112 4.207 4.320 -0.001 0.000 0.279 27 K C -0.269 176.319 176.600 -0.019 0.000 0.993 27 K CA 0.886 57.170 56.287 -0.005 0.000 1.030 27 K CB 0.318 32.813 32.500 -0.009 0.000 0.891 27 K HN 0.680 nan 8.250 nan 0.000 0.488 28 D N 1.092 121.465 120.400 -0.045 0.000 2.946 28 D HA -0.177 4.462 4.640 -0.001 0.000 0.202 28 D C -0.678 175.616 176.300 -0.011 0.000 1.068 28 D CA 1.250 55.229 54.000 -0.035 0.000 1.011 28 D CB -0.763 40.017 40.800 -0.033 0.000 1.105 28 D HN 0.668 nan 8.370 nan 0.000 0.425 29 D N -0.196 120.208 120.400 0.006 0.000 2.400 29 D HA 0.263 4.903 4.640 -0.001 0.000 0.238 29 D C 0.073 176.393 176.300 0.033 0.000 1.157 29 D CA -0.060 53.955 54.000 0.025 0.000 0.889 29 D CB 1.227 42.053 40.800 0.044 0.000 1.199 29 D HN -0.024 nan 8.370 nan 0.000 0.436 30 V N 3.111 123.052 119.914 0.046 0.000 2.547 30 V HA 0.600 4.719 4.120 -0.001 0.000 0.299 30 V C -0.850 175.326 176.094 0.136 0.000 1.040 30 V CA -0.418 61.928 62.300 0.075 0.000 0.913 30 V CB 1.082 32.920 31.823 0.026 0.000 0.992 30 V HN 0.373 nan 8.190 nan 0.000 0.449 31 L N 4.865 126.204 121.223 0.193 0.000 2.388 31 L HA 0.606 4.946 4.340 -0.001 0.000 0.264 31 L C -0.369 176.598 176.870 0.163 0.000 0.998 31 L CA -0.525 54.418 54.840 0.172 0.000 0.817 31 L CB 2.044 44.169 42.059 0.109 0.000 1.338 31 L HN 0.640 nan 8.230 nan 0.000 0.414 32 E N 2.688 122.894 120.200 0.009 0.000 2.152 32 E HA 0.345 4.695 4.350 -0.001 0.000 0.285 32 E C -0.863 175.588 176.600 -0.248 0.000 1.043 32 E CA -0.599 55.587 56.400 -0.355 0.000 0.839 32 E CB 0.887 30.364 29.700 -0.371 0.000 1.069 32 E HN 0.441 nan 8.360 nan 0.000 0.399 33 I N 6.671 127.063 120.570 -0.298 0.000 2.436 33 I HA -0.045 4.124 4.170 -0.001 0.000 0.289 33 I C 1.038 176.980 176.117 -0.291 0.000 1.083 33 I CA 0.076 61.211 61.300 -0.275 0.000 1.372 33 I CB 0.543 38.312 38.000 -0.385 0.000 1.408 33 I HN 0.646 nan 8.210 nan 0.000 0.516 34 L N 4.195 125.270 121.223 -0.246 0.000 2.286 34 L HA 0.242 4.581 4.340 -0.001 0.000 0.203 34 L C 0.399 177.142 176.870 -0.211 0.000 1.068 34 L CA 0.618 55.332 54.840 -0.210 0.000 0.811 34 L CB 0.070 42.023 42.059 -0.177 0.000 0.989 34 L HN 0.580 nan 8.230 nan 0.000 0.467 35 D N 0.205 120.458 120.400 -0.244 0.000 2.479 35 D HA 0.093 4.732 4.640 -0.001 0.000 0.246 35 D C -0.953 175.186 176.300 -0.268 0.000 1.336 35 D CA -0.308 53.574 54.000 -0.198 0.000 0.967 35 D CB 1.398 42.142 40.800 -0.092 0.000 1.275 35 D HN 0.112 nan 8.370 nan 0.000 0.577 36 D N 2.223 122.365 120.400 -0.429 0.000 2.427 36 D HA 0.066 4.706 4.640 -0.001 0.000 0.224 36 D C 0.932 177.114 176.300 -0.196 0.000 1.157 36 D CA -0.215 53.317 54.000 -0.779 0.000 0.828 36 D CB 0.012 40.058 40.800 -1.257 0.000 0.974 36 D HN 0.255 nan 8.370 nan 0.000 0.498 37 R N -0.175 120.319 120.500 -0.010 0.000 2.307 37 R HA 0.190 4.530 4.340 -0.001 0.000 0.199 37 R C 0.532 176.946 176.300 0.190 0.000 1.000 37 R CA 0.421 56.571 56.100 0.084 0.000 1.023 37 R CB 0.214 30.550 30.300 0.060 0.000 0.908 37 R HN 0.155 nan 8.270 nan 0.000 0.473 38 R N -0.821 119.868 120.500 0.315 0.000 2.950 38 R HA 0.173 4.512 4.340 -0.001 0.000 0.253 38 R C 0.463 176.994 176.300 0.385 0.000 1.168 38 R CA -0.781 55.509 56.100 0.317 0.000 1.014 38 R CB 0.482 30.970 30.300 0.313 0.000 1.228 38 R HN -0.131 nan 8.270 nan 0.000 0.487 39 Q N 0.246 120.222 119.800 0.293 0.000 2.152 39 Q HA -0.113 4.226 4.340 -0.001 0.000 0.206 39 Q C -0.545 175.563 176.000 0.180 0.000 0.985 39 Q CA 1.551 57.486 55.803 0.219 0.000 0.863 39 Q CB 0.178 29.067 28.738 0.252 0.000 0.904 39 Q HN 0.371 nan 8.270 nan 0.000 0.422 40 W N 0.323 121.686 121.300 0.105 0.000 2.335 40 W HA 0.260 4.920 4.660 0.000 0.000 0.307 40 W C -0.820 175.947 176.519 0.413 0.000 1.117 40 W CA -0.987 56.446 57.345 0.146 0.000 1.228 40 W CB 0.446 30.033 29.460 0.212 0.000 1.240 40 W HN 0.112 nan 8.180 nan 0.000 0.468 41 W N 3.128 124.517 121.300 0.148 0.000 2.313 41 W HA 0.331 4.990 4.660 -0.002 0.000 0.328 41 W C 0.312 176.656 176.519 -0.293 0.000 1.197 41 W CA -2.009 55.327 57.345 -0.015 0.000 1.235 41 W CB 0.501 29.910 29.460 -0.084 0.000 1.158 41 W HN 0.131 nan 8.180 nan 0.000 0.578 42 K N 2.612 122.750 120.400 -0.437 0.000 2.276 42 K HA 0.426 4.746 4.320 -0.001 0.000 0.285 42 K C -0.474 175.932 176.600 -0.324 0.000 1.062 42 K CA -0.208 55.562 56.287 -0.863 0.000 0.918 42 K CB 0.569 32.472 32.500 -0.995 0.000 1.055 42 K HN 0.349 nan 8.250 nan 0.000 0.477 43 V N 0.961 120.758 119.914 -0.194 0.000 3.141 43 V HA 0.641 4.760 4.120 -0.001 0.000 0.312 43 V C -1.094 174.964 176.094 -0.059 0.000 1.157 43 V CA -1.282 60.965 62.300 -0.088 0.000 1.041 43 V CB 1.779 33.606 31.823 0.006 0.000 1.071 43 V HN 0.846 nan 8.190 nan 0.000 0.441 44 R N 2.267 122.744 120.500 -0.039 0.000 2.393 44 R HA 0.531 4.870 4.340 -0.001 0.000 0.315 44 R C -0.505 175.815 176.300 0.035 0.000 0.952 44 R CA -0.416 55.681 56.100 -0.006 0.000 0.842 44 R CB 1.197 31.485 30.300 -0.020 0.000 1.163 44 R HN 1.071 nan 8.270 nan 0.000 0.450 45 N N 3.681 122.412 118.700 0.052 0.000 2.681 45 N HA 0.200 4.939 4.740 -0.001 0.000 0.311 45 N C 0.762 176.311 175.510 0.065 0.000 1.303 45 N CA -0.043 53.049 53.050 0.069 0.000 0.926 45 N CB 0.128 38.662 38.487 0.078 0.000 1.136 45 N HN 0.471 nan 8.380 nan 0.000 0.592 46 A N -0.177 122.680 122.820 0.062 0.000 1.986 46 A HA -0.205 4.115 4.320 -0.001 0.000 0.220 46 A C 2.100 179.710 177.584 0.044 0.000 1.171 46 A CA 2.723 54.790 52.037 0.051 0.000 0.640 46 A CB -1.487 17.538 19.000 0.042 0.000 0.811 46 A HN 0.864 nan 8.150 nan 0.000 0.451 47 S N -2.105 113.621 115.700 0.044 0.000 2.481 47 S HA 0.292 4.762 4.470 -0.001 0.000 0.231 47 S C 1.631 176.253 174.600 0.036 0.000 0.996 47 S CA 1.305 59.528 58.200 0.039 0.000 0.942 47 S CB -0.349 62.875 63.200 0.041 0.000 0.768 47 S HN 1.988 nan 8.310 nan 0.000 0.520 48 G N 0.688 109.512 108.800 0.039 0.000 2.234 48 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.235 48 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.235 48 G C -0.083 174.836 174.900 0.031 0.000 0.997 48 G CA 0.192 45.312 45.100 0.033 0.000 0.623 48 G HN 0.683 nan 8.290 nan 0.000 0.514 49 D N 1.135 121.558 120.400 0.038 0.000 2.377 49 D HA 0.612 5.252 4.640 -0.001 0.000 0.245 49 D C 0.709 177.034 176.300 0.041 0.000 1.196 49 D CA 0.762 54.787 54.000 0.042 0.000 0.962 49 D CB 1.142 41.974 40.800 0.053 0.000 1.127 49 D HN 0.808 nan 8.370 nan 0.000 0.471 50 S N -0.757 114.969 115.700 0.044 0.000 2.569 50 S HA 0.904 5.373 4.470 -0.001 0.000 0.280 50 S C -0.119 174.517 174.600 0.061 0.000 1.111 50 S CA -0.285 57.931 58.200 0.026 0.000 0.887 50 S CB 1.937 65.134 63.200 -0.006 0.000 1.095 50 S HN 0.752 nan 8.310 nan 0.000 0.476 51 G N 0.352 109.174 108.800 0.035 0.000 2.342 51 G HA2 0.510 4.469 3.960 -0.001 0.000 0.297 51 G HA3 0.510 4.469 3.960 -0.001 0.000 0.297 51 G C -2.075 172.869 174.900 0.072 0.000 1.313 51 G CA -0.855 44.336 45.100 0.152 0.000 0.830 51 G HN 0.539 nan 8.290 nan 0.000 0.506 52 F N -0.150 119.935 119.950 0.225 0.000 2.399 52 F HA 0.717 5.244 4.527 -0.001 0.000 0.334 52 F C 0.546 176.554 175.800 0.346 0.000 1.097 52 F CA -0.484 57.702 58.000 0.311 0.000 1.076 52 F CB 2.175 41.382 39.000 0.345 0.000 1.162 52 F HN 0.234 nan 8.300 nan 0.000 0.495 53 V N 3.592 123.636 119.914 0.217 0.000 2.925 53 V HA 0.436 4.555 4.120 -0.001 0.000 0.311 53 V C -2.384 173.159 176.094 -0.918 0.000 1.104 53 V CA -2.128 59.874 62.300 -0.496 0.000 0.954 53 V CB 2.549 34.152 31.823 -0.366 0.000 1.022 53 V HN 0.499 nan 8.190 nan 0.000 0.427 54 P HA 0.099 nan 4.420 nan 0.000 0.271 54 P C 0.398 177.126 177.300 -0.952 0.000 1.220 54 P CA 0.056 62.180 63.100 -1.627 0.000 0.768 54 P CB 0.514 31.291 31.700 -1.538 0.000 0.848 55 N N 4.234 122.382 118.700 -0.920 0.000 2.396 55 N HA -0.172 4.567 4.740 -0.001 0.000 0.180 55 N C 0.877 175.933 175.510 -0.756 0.000 1.028 55 N CA 0.791 53.144 53.050 -1.162 0.000 0.893 55 N CB -0.531 36.766 38.487 -1.984 0.000 0.967 55 N HN 0.339 nan 8.380 nan 0.000 0.440 56 N N 2.447 120.834 118.700 -0.521 0.000 2.443 56 N HA -0.165 4.575 4.740 -0.001 0.000 0.184 56 N C 1.745 177.136 175.510 -0.199 0.000 1.037 56 N CA 0.962 53.825 53.050 -0.310 0.000 0.896 56 N CB -0.665 37.688 38.487 -0.223 0.000 0.959 56 N HN 0.679 nan 8.380 nan 0.000 0.442 57 I N -2.746 117.690 120.570 -0.222 0.000 3.684 57 I HA 0.258 4.428 4.170 -0.001 0.000 0.304 57 I C -0.060 176.007 176.117 -0.083 0.000 1.278 57 I CA -0.226 61.072 61.300 -0.002 0.000 1.272 57 I CB -0.105 37.914 38.000 0.032 0.000 1.029 57 I HN -0.126 nan 8.210 nan 0.000 0.458 58 L N 0.657 121.751 121.223 -0.214 0.000 2.322 58 L HA 0.627 4.966 4.340 -0.001 0.000 0.269 58 L C -0.968 175.841 176.870 -0.103 0.000 1.012 58 L CA -0.790 53.956 54.840 -0.157 0.000 0.815 58 L CB 1.421 43.373 42.059 -0.178 0.000 1.295 58 L HN -0.062 nan 8.230 nan 0.000 0.438 59 D N 1.576 121.967 120.400 -0.015 0.000 2.492 59 D HA 0.376 5.016 4.640 -0.001 0.000 0.248 59 D C -0.612 175.754 176.300 0.110 0.000 1.101 59 D CA -0.365 53.653 54.000 0.030 0.000 0.840 59 D CB 2.686 43.487 40.800 0.001 0.000 1.209 59 D HN 0.287 nan 8.370 nan 0.000 0.524 60 I N 1.621 122.292 120.570 0.169 0.000 2.634 60 I HA 0.127 4.296 4.170 -0.001 0.000 0.284 60 I C -0.392 175.789 176.117 0.106 0.000 1.124 60 I CA 0.128 61.538 61.300 0.184 0.000 1.417 60 I CB 0.231 38.342 38.000 0.184 0.000 1.396 60 I HN 0.240 nan 8.210 nan 0.000 0.571 61 M N 7.686 127.347 119.600 0.102 0.000 2.238 61 M HA 0.471 4.951 4.480 -0.001 0.000 0.350 61 M C -0.332 176.006 176.300 0.064 0.000 1.138 61 M CA -0.431 54.912 55.300 0.073 0.000 1.040 61 M CB 1.429 34.075 32.600 0.075 0.000 1.639 61 M HN 0.535 nan 8.290 nan 0.000 0.451 62 R N 0.833 121.359 120.500 0.042 0.000 2.540 62 R HA 0.713 5.052 4.340 -0.001 0.000 0.287 62 R C -0.438 175.877 176.300 0.025 0.000 0.980 62 R CA -0.639 55.480 56.100 0.032 0.000 0.966 62 R CB 2.046 32.361 30.300 0.024 0.000 1.106 62 R HN 0.607 nan 8.270 nan 0.000 0.480 63 T N 1.789 116.357 114.554 0.023 0.000 2.982 63 T HA 0.349 4.698 4.350 -0.001 0.000 0.321 63 T C -2.053 172.654 174.700 0.013 0.000 1.229 63 T CA -1.280 60.830 62.100 0.017 0.000 1.044 63 T CB 0.903 69.785 68.868 0.023 0.000 1.184 63 T HN 0.593 nan 8.240 nan 0.000 0.477 64 P HA 0.000 nan 4.420 nan 0.000 0.000 64 P CA 0.000 63.103 63.100 0.005 0.000 0.000 64 P CB 0.000 31.702 31.700 0.003 0.000 0.000