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_B DATA FIRST_RESID 6 DATA SEQUENCE KKYAKSKYDF VARNSSELSV MKDDVLEILD DRRQWWKVRN ASGDSGFVPN DATA SEQUENCE NILDIMRT 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 0.000 176.455 176.600 -0.242 0.000 0.988 6 K CA 0.000 56.171 56.287 -0.193 0.000 0.838 6 K CB 0.000 32.380 32.500 -0.199 0.000 1.064 7 K N 1.549 121.697 120.400 -0.420 0.000 2.375 7 K HA 0.575 4.895 4.320 -0.001 0.000 0.249 7 K C -1.410 174.899 176.600 -0.484 0.000 0.942 7 K CA -0.844 55.264 56.287 -0.300 0.000 0.806 7 K CB 1.586 33.958 32.500 -0.214 0.000 1.227 7 K HN 0.365 nan 8.250 nan 0.000 0.430 8 Y N -0.225 120.060 120.300 -0.025 0.000 2.576 8 Y HA 0.665 5.215 4.550 -0.000 0.000 0.346 8 Y C -0.406 175.514 175.900 0.034 0.000 1.018 8 Y CA -0.973 57.127 58.100 0.001 0.000 1.050 8 Y CB 2.443 40.904 38.460 0.001 0.000 1.280 8 Y HN 0.673 nan 8.280 nan 0.000 0.474 9 A N 1.820 124.784 122.820 0.240 0.000 2.469 9 A HA 0.805 5.125 4.320 -0.001 0.000 0.299 9 A C -1.591 176.074 177.584 0.136 0.000 1.098 9 A CA -0.976 51.178 52.037 0.196 0.000 0.737 9 A CB 2.086 21.254 19.000 0.280 0.000 1.312 9 A HN 0.663 nan 8.150 nan 0.000 0.414 10 K N 0.467 120.912 120.400 0.075 0.000 2.270 10 K HA 0.563 4.883 4.320 -0.001 0.000 0.255 10 K C -0.593 175.995 176.600 -0.019 0.000 0.936 10 K CA -0.282 56.019 56.287 0.024 0.000 0.809 10 K CB 1.715 34.213 32.500 -0.002 0.000 1.131 10 K HN 0.633 nan 8.250 nan 0.000 0.427 11 S N 2.542 118.222 115.700 -0.033 0.000 2.523 11 S HA 0.159 4.628 4.470 -0.001 0.000 0.275 11 S C 0.580 175.080 174.600 -0.167 0.000 1.281 11 S CA -0.269 57.885 58.200 -0.076 0.000 1.050 11 S CB 0.754 63.938 63.200 -0.027 0.000 0.937 11 S HN 0.688 nan 8.310 nan 0.000 0.492 12 K N 2.880 123.092 120.400 -0.313 0.000 2.243 12 K HA 0.091 4.411 4.320 -0.001 0.000 0.201 12 K C -0.532 175.549 176.600 -0.866 0.000 1.051 12 K CA 0.922 56.823 56.287 -0.643 0.000 0.970 12 K CB 0.191 32.115 32.500 -0.961 0.000 0.755 12 K HN 0.627 nan 8.250 nan 0.000 0.465 13 Y N -0.205 120.082 120.300 -0.021 0.000 2.705 13 Y HA 0.242 4.792 4.550 -0.001 0.000 0.332 13 Y C -0.176 175.737 175.900 0.023 0.000 1.157 13 Y CA -1.764 56.334 58.100 -0.003 0.000 1.091 13 Y CB 0.682 39.136 38.460 -0.009 0.000 1.301 13 Y HN -0.192 nan 8.280 nan 0.000 0.488 14 D N 0.452 120.993 120.400 0.234 0.000 2.354 14 D HA 0.305 4.945 4.640 -0.001 0.000 0.247 14 D C -1.349 175.088 176.300 0.227 0.000 1.138 14 D CA 0.229 54.327 54.000 0.163 0.000 0.958 14 D CB 1.298 42.157 40.800 0.098 0.000 1.144 14 D HN 0.345 nan 8.370 nan 0.000 0.458 15 F N 0.499 120.466 119.950 0.028 0.000 2.588 15 F HA 0.342 4.868 4.527 -0.001 0.000 0.314 15 F C -1.646 174.174 175.800 0.034 0.000 1.134 15 F CA -0.789 57.217 58.000 0.010 0.000 0.961 15 F CB 1.253 40.237 39.000 -0.027 0.000 1.239 15 F HN 0.022 nan 8.300 nan 0.000 0.448 16 V N 6.004 125.375 119.914 -0.904 0.000 2.370 16 V HA 0.681 4.800 4.120 -0.001 0.000 0.283 16 V C 0.343 175.870 176.094 -0.945 0.000 1.023 16 V CA -0.670 61.225 62.300 -0.674 0.000 0.857 16 V CB 1.090 32.724 31.823 -0.316 0.000 0.985 16 V HN 1.047 nan 8.190 nan 0.000 0.443 17 A N 5.943 128.441 122.820 -0.538 0.000 2.546 17 A HA 0.246 4.565 4.320 -0.001 0.000 0.243 17 A C 1.253 178.775 177.584 -0.104 0.000 1.063 17 A CA 0.049 51.969 52.037 -0.195 0.000 0.757 17 A CB 0.069 19.087 19.000 0.030 0.000 0.991 17 A HN 0.825 nan 8.150 nan 0.000 0.503 18 R N 1.141 121.649 120.500 0.014 0.000 2.223 18 R HA 0.033 4.372 4.340 -0.001 0.000 0.198 18 R C -0.171 176.148 176.300 0.032 0.000 0.984 18 R CA 1.037 57.153 56.100 0.026 0.000 1.018 18 R CB -0.287 30.062 30.300 0.081 0.000 0.945 18 R HN 0.991 nan 8.270 nan 0.000 0.479 19 N N -2.312 116.421 118.700 0.055 0.000 2.934 19 N HA -0.031 4.709 4.740 -0.001 0.000 0.253 19 N C 0.286 175.833 175.510 0.062 0.000 1.466 19 N CA -0.192 52.882 53.050 0.040 0.000 0.858 19 N CB 0.546 39.044 38.487 0.019 0.000 1.459 19 N HN -0.209 nan 8.380 nan 0.000 0.532 20 S N -0.945 114.784 115.700 0.049 0.000 2.440 20 S HA -0.158 4.312 4.470 -0.001 0.000 0.238 20 S C 1.040 175.696 174.600 0.094 0.000 1.010 20 S CA 1.398 59.636 58.200 0.063 0.000 0.972 20 S CB -0.772 62.455 63.200 0.044 0.000 0.774 20 S HN 0.505 nan 8.310 nan 0.000 0.501 21 S N 1.354 117.113 115.700 0.100 0.000 2.439 21 S HA 0.123 4.592 4.470 -0.001 0.000 0.224 21 S C 0.723 175.478 174.600 0.259 0.000 1.029 21 S CA 0.076 58.363 58.200 0.145 0.000 0.946 21 S CB -0.099 63.142 63.200 0.069 0.000 0.797 21 S HN 0.665 nan 8.310 nan 0.000 0.504 22 E N 0.739 121.104 120.200 0.274 0.000 2.392 22 E HA 0.369 4.719 4.350 -0.001 0.000 0.256 22 E C -0.902 175.939 176.600 0.401 0.000 1.145 22 E CA -0.289 56.391 56.400 0.466 0.000 0.929 22 E CB 0.549 30.605 29.700 0.593 0.000 0.998 22 E HN 0.040 nan 8.360 nan 0.000 0.442 23 L N 0.242 121.759 121.223 0.489 0.000 2.381 23 L HA 0.328 4.667 4.340 -0.001 0.000 0.268 23 L C -0.714 176.383 176.870 0.379 0.000 0.997 23 L CA -0.277 54.761 54.840 0.329 0.000 0.818 23 L CB 2.240 44.445 42.059 0.242 0.000 1.310 23 L HN 0.333 nan 8.230 nan 0.000 0.416 24 S N 2.181 118.003 115.700 0.202 0.000 2.580 24 S HA 0.738 5.208 4.470 -0.001 0.000 0.274 24 S C -0.615 174.094 174.600 0.182 0.000 1.329 24 S CA -0.404 57.880 58.200 0.141 0.000 1.036 24 S CB 1.098 64.316 63.200 0.029 0.000 0.919 24 S HN 0.481 nan 8.310 nan 0.000 0.515 25 V N 3.952 123.985 119.914 0.198 0.000 3.049 25 V HA 0.505 4.625 4.120 -0.001 0.000 0.309 25 V C -0.864 175.299 176.094 0.116 0.000 1.148 25 V CA -0.821 61.575 62.300 0.160 0.000 0.990 25 V CB 2.237 34.172 31.823 0.186 0.000 1.039 25 V HN 0.727 nan 8.190 nan 0.000 0.430 26 M N 2.599 122.246 119.600 0.078 0.000 2.383 26 M HA 0.469 4.948 4.480 -0.001 0.000 0.325 26 M C -0.255 176.068 176.300 0.039 0.000 1.092 26 M CA -0.782 54.551 55.300 0.056 0.000 0.961 26 M CB 1.563 34.186 32.600 0.038 0.000 1.672 26 M HN 0.719 nan 8.290 nan 0.000 0.438 27 K N 1.795 122.216 120.400 0.034 0.000 2.591 27 K HA -0.154 4.166 4.320 -0.001 0.000 0.280 27 K C -0.156 176.430 176.600 -0.024 0.000 0.964 27 K CA 1.020 57.302 56.287 -0.010 0.000 1.014 27 K CB 0.359 32.855 32.500 -0.007 0.000 0.877 27 K HN 0.690 nan 8.250 nan 0.000 0.502 28 D N 0.738 121.106 120.400 -0.053 0.000 2.978 28 D HA -0.186 4.454 4.640 -0.001 0.000 0.205 28 D C -0.635 175.653 176.300 -0.019 0.000 1.093 28 D CA 1.452 55.427 54.000 -0.041 0.000 1.006 28 D CB -0.776 40.003 40.800 -0.035 0.000 1.116 28 D HN 0.666 nan 8.370 nan 0.000 0.419 29 D N -0.320 120.078 120.400 -0.003 0.000 2.400 29 D HA 0.248 4.888 4.640 -0.001 0.000 0.238 29 D C 0.111 176.424 176.300 0.021 0.000 1.157 29 D CA -0.039 53.970 54.000 0.014 0.000 0.889 29 D CB 1.111 41.932 40.800 0.034 0.000 1.199 29 D HN -0.001 nan 8.370 nan 0.000 0.436 30 V N 3.041 122.973 119.914 0.029 0.000 2.630 30 V HA 0.607 4.727 4.120 -0.001 0.000 0.305 30 V C -0.831 175.331 176.094 0.114 0.000 1.046 30 V CA -0.429 61.903 62.300 0.053 0.000 0.934 30 V CB 1.106 32.925 31.823 -0.007 0.000 1.003 30 V HN 0.374 nan 8.190 nan 0.000 0.451 31 L N 4.910 126.242 121.223 0.181 0.000 2.422 31 L HA 0.621 4.960 4.340 -0.001 0.000 0.264 31 L C -0.442 176.564 176.870 0.227 0.000 0.984 31 L CA -0.545 54.404 54.840 0.183 0.000 0.819 31 L CB 2.042 44.175 42.059 0.123 0.000 1.330 31 L HN 0.670 nan 8.230 nan 0.000 0.410 32 E N 2.612 122.870 120.200 0.097 0.000 2.200 32 E HA 0.392 4.741 4.350 -0.001 0.000 0.283 32 E C -0.980 175.510 176.600 -0.183 0.000 1.015 32 E CA -0.676 55.587 56.400 -0.228 0.000 0.819 32 E CB 1.174 30.719 29.700 -0.259 0.000 1.081 32 E HN 0.471 nan 8.360 nan 0.000 0.397 33 I N 6.645 127.061 120.570 -0.256 0.000 2.363 33 I HA -0.013 4.156 4.170 -0.001 0.000 0.292 33 I C 0.980 176.941 176.117 -0.259 0.000 1.075 33 I CA 0.026 61.183 61.300 -0.239 0.000 1.333 33 I CB 0.570 38.369 38.000 -0.334 0.000 1.415 33 I HN 0.637 nan 8.210 nan 0.000 0.502 34 L N 4.177 125.270 121.223 -0.217 0.000 2.253 34 L HA 0.227 4.567 4.340 -0.001 0.000 0.205 34 L C 0.401 177.153 176.870 -0.197 0.000 1.078 34 L CA 0.642 55.367 54.840 -0.192 0.000 0.805 34 L CB 0.026 41.990 42.059 -0.159 0.000 0.963 34 L HN 0.567 nan 8.230 nan 0.000 0.459 35 D N 0.248 120.512 120.400 -0.227 0.000 2.375 35 D HA 0.081 4.720 4.640 -0.001 0.000 0.241 35 D C -0.901 175.239 176.300 -0.267 0.000 1.361 35 D CA -0.301 53.587 54.000 -0.186 0.000 0.995 35 D CB 1.215 41.967 40.800 -0.081 0.000 1.312 35 D HN 0.112 nan 8.370 nan 0.000 0.576 36 D N 2.392 122.525 120.400 -0.445 0.000 2.491 36 D HA 0.070 4.710 4.640 -0.001 0.000 0.228 36 D C 0.993 177.131 176.300 -0.270 0.000 1.183 36 D CA -0.275 53.213 54.000 -0.854 0.000 0.827 36 D CB 0.079 40.093 40.800 -1.310 0.000 0.989 36 D HN 0.270 nan 8.370 nan 0.000 0.494 37 R N -0.138 120.335 120.500 -0.045 0.000 2.193 37 R HA 0.137 4.476 4.340 -0.001 0.000 0.213 37 R C 0.749 177.155 176.300 0.176 0.000 1.055 37 R CA 0.596 56.733 56.100 0.063 0.000 0.995 37 R CB 0.280 30.611 30.300 0.052 0.000 0.893 37 R HN 0.164 nan 8.270 nan 0.000 0.459 38 R N -0.654 120.026 120.500 0.300 0.000 3.006 38 R HA 0.178 4.517 4.340 -0.001 0.000 0.235 38 R C 0.785 177.338 176.300 0.422 0.000 1.362 38 R CA -0.693 55.601 56.100 0.323 0.000 1.067 38 R CB 0.325 30.810 30.300 0.308 0.000 1.396 38 R HN -0.110 nan 8.270 nan 0.000 0.504 39 Q N 0.148 120.140 119.800 0.320 0.000 2.084 39 Q HA -0.086 4.253 4.340 -0.001 0.000 0.202 39 Q C -0.513 175.602 176.000 0.192 0.000 0.978 39 Q CA 1.405 57.348 55.803 0.233 0.000 0.844 39 Q CB 0.185 29.081 28.738 0.263 0.000 0.898 39 Q HN 0.368 nan 8.270 nan 0.000 0.426 40 W N 0.339 121.709 121.300 0.117 0.000 2.338 40 W HA 0.253 4.912 4.660 -0.000 0.000 0.307 40 W C -0.790 176.006 176.519 0.462 0.000 1.167 40 W CA -0.866 56.577 57.345 0.164 0.000 1.208 40 W CB 0.480 30.066 29.460 0.210 0.000 1.228 40 W HN 0.129 nan 8.180 nan 0.000 0.499 41 W N 3.183 124.601 121.300 0.197 0.000 2.376 41 W HA 0.358 5.017 4.660 -0.001 0.000 0.322 41 W C 0.200 176.580 176.519 -0.231 0.000 1.160 41 W CA -2.177 55.184 57.345 0.027 0.000 1.218 41 W CB 0.621 30.049 29.460 -0.054 0.000 1.205 41 W HN 0.128 nan 8.180 nan 0.000 0.559 42 K N 2.698 122.889 120.400 -0.350 0.000 2.276 42 K HA 0.429 4.749 4.320 -0.001 0.000 0.285 42 K C -0.463 175.970 176.600 -0.278 0.000 1.062 42 K CA -0.176 55.649 56.287 -0.771 0.000 0.918 42 K CB 0.558 32.507 32.500 -0.918 0.000 1.055 42 K HN 0.360 nan 8.250 nan 0.000 0.477 43 V N 0.972 120.787 119.914 -0.166 0.000 3.141 43 V HA 0.639 4.759 4.120 -0.001 0.000 0.312 43 V C -1.069 174.998 176.094 -0.044 0.000 1.157 43 V CA -1.312 60.949 62.300 -0.064 0.000 1.041 43 V CB 1.752 33.593 31.823 0.031 0.000 1.071 43 V HN 0.839 nan 8.190 nan 0.000 0.441 44 R N 2.250 122.738 120.500 -0.020 0.000 2.387 44 R HA 0.546 4.886 4.340 -0.001 0.000 0.314 44 R C -0.256 176.073 176.300 0.048 0.000 0.958 44 R CA -0.385 55.720 56.100 0.009 0.000 0.846 44 R CB 1.117 31.416 30.300 -0.002 0.000 1.147 44 R HN 1.072 nan 8.270 nan 0.000 0.447 45 N N 3.540 122.275 118.700 0.059 0.000 2.681 45 N HA 0.200 4.940 4.740 -0.001 0.000 0.311 45 N C 0.573 176.123 175.510 0.066 0.000 1.303 45 N CA -0.060 53.034 53.050 0.072 0.000 0.926 45 N CB 0.121 38.655 38.487 0.078 0.000 1.136 45 N HN 0.479 nan 8.380 nan 0.000 0.592 46 A N -0.401 122.455 122.820 0.060 0.000 2.019 46 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 46 A C 2.049 179.658 177.584 0.041 0.000 1.164 46 A CA 2.160 54.225 52.037 0.048 0.000 0.644 46 A CB -1.338 17.683 19.000 0.037 0.000 0.805 46 A HN 0.831 nan 8.150 nan 0.000 0.449 47 S N -1.863 113.862 115.700 0.043 0.000 2.515 47 S HA 0.289 4.759 4.470 -0.001 0.000 0.231 47 S C 1.608 176.230 174.600 0.036 0.000 0.987 47 S CA 1.307 59.530 58.200 0.037 0.000 0.936 47 S CB -0.386 62.838 63.200 0.039 0.000 0.766 47 S HN 1.918 nan 8.310 nan 0.000 0.528 48 G N 0.663 109.487 108.800 0.040 0.000 2.241 48 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.244 48 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.244 48 G C -0.080 174.840 174.900 0.033 0.000 0.998 48 G CA 0.202 45.323 45.100 0.035 0.000 0.621 48 G HN 0.666 nan 8.290 nan 0.000 0.519 49 D N 1.199 121.623 120.400 0.039 0.000 2.371 49 D HA 0.580 5.220 4.640 -0.001 0.000 0.242 49 D C 0.767 177.092 176.300 0.042 0.000 1.218 49 D CA 0.844 54.870 54.000 0.043 0.000 0.945 49 D CB 1.076 41.908 40.800 0.053 0.000 1.137 49 D HN 0.748 nan 8.370 nan 0.000 0.464 50 S N -0.564 115.162 115.700 0.043 0.000 2.570 50 S HA 0.921 5.391 4.470 -0.001 0.000 0.286 50 S C -0.066 174.564 174.600 0.051 0.000 1.099 50 S CA -0.320 57.894 58.200 0.023 0.000 0.913 50 S CB 2.031 65.227 63.200 -0.007 0.000 1.085 50 S HN 0.741 nan 8.310 nan 0.000 0.480 51 G N 0.167 108.977 108.800 0.016 0.000 2.320 51 G HA2 0.481 4.441 3.960 -0.001 0.000 0.296 51 G HA3 0.481 4.441 3.960 -0.001 0.000 0.296 51 G C -2.091 172.825 174.900 0.027 0.000 1.306 51 G CA -0.896 44.273 45.100 0.115 0.000 0.836 51 G HN 0.532 nan 8.290 nan 0.000 0.517 52 F N -0.179 119.911 119.950 0.234 0.000 2.399 52 F HA 0.724 5.250 4.527 -0.001 0.000 0.334 52 F C 0.541 176.567 175.800 0.378 0.000 1.097 52 F CA -0.506 57.686 58.000 0.321 0.000 1.076 52 F CB 2.222 41.430 39.000 0.346 0.000 1.162 52 F HN 0.247 nan 8.300 nan 0.000 0.495 53 V N 3.726 123.811 119.914 0.284 0.000 2.841 53 V HA 0.429 4.548 4.120 -0.001 0.000 0.310 53 V C -2.363 173.218 176.094 -0.855 0.000 1.090 53 V CA -2.116 59.928 62.300 -0.427 0.000 0.930 53 V CB 2.559 34.195 31.823 -0.311 0.000 1.014 53 V HN 0.502 nan 8.190 nan 0.000 0.425 54 P HA 0.083 nan 4.420 nan 0.000 0.268 54 P C 0.371 177.098 177.300 -0.955 0.000 1.204 54 P CA 0.092 62.218 63.100 -1.622 0.000 0.768 54 P CB 0.546 31.273 31.700 -1.621 0.000 0.842 55 N N 4.023 122.173 118.700 -0.916 0.000 2.396 55 N HA -0.169 4.571 4.740 -0.001 0.000 0.180 55 N C 0.810 175.866 175.510 -0.757 0.000 1.028 55 N CA 0.816 53.160 53.050 -1.175 0.000 0.893 55 N CB -0.532 36.766 38.487 -1.982 0.000 0.967 55 N HN 0.305 nan 8.380 nan 0.000 0.440 56 N N 2.372 120.766 118.700 -0.509 0.000 2.443 56 N HA -0.162 4.577 4.740 -0.001 0.000 0.184 56 N C 1.790 177.185 175.510 -0.191 0.000 1.037 56 N CA 1.069 53.939 53.050 -0.299 0.000 0.896 56 N CB -0.777 37.587 38.487 -0.205 0.000 0.959 56 N HN 0.686 nan 8.380 nan 0.000 0.442 57 I N -2.963 117.479 120.570 -0.212 0.000 3.684 57 I HA 0.263 4.432 4.170 -0.001 0.000 0.304 57 I C -0.154 175.892 176.117 -0.119 0.000 1.278 57 I CA -0.226 61.071 61.300 -0.005 0.000 1.272 57 I CB -0.123 37.920 38.000 0.072 0.000 1.029 57 I HN -0.121 nan 8.210 nan 0.000 0.458 58 L N 0.879 121.967 121.223 -0.225 0.000 2.322 58 L HA 0.608 4.948 4.340 -0.001 0.000 0.269 58 L C -0.851 175.948 176.870 -0.118 0.000 1.012 58 L CA -0.722 54.014 54.840 -0.173 0.000 0.815 58 L CB 1.421 43.360 42.059 -0.200 0.000 1.295 58 L HN -0.022 nan 8.230 nan 0.000 0.438 59 D N 1.574 121.954 120.400 -0.033 0.000 2.502 59 D HA 0.390 5.029 4.640 -0.001 0.000 0.249 59 D C -0.647 175.708 176.300 0.093 0.000 1.092 59 D CA -0.360 53.648 54.000 0.013 0.000 0.839 59 D CB 2.930 43.723 40.800 -0.012 0.000 1.264 59 D HN 0.271 nan 8.370 nan 0.000 0.511 60 I N 1.936 122.596 120.570 0.150 0.000 2.588 60 I HA 0.069 4.239 4.170 -0.001 0.000 0.283 60 I C 0.082 176.261 176.117 0.103 0.000 1.119 60 I CA 0.062 61.467 61.300 0.174 0.000 1.419 60 I CB 0.259 38.366 38.000 0.178 0.000 1.394 60 I HN 0.178 nan 8.210 nan 0.000 0.562 61 M N 7.051 126.714 119.600 0.104 0.000 2.144 61 M HA 0.347 4.827 4.480 -0.001 0.000 0.356 61 M C -0.231 176.109 176.300 0.066 0.000 1.217 61 M CA -0.565 54.781 55.300 0.077 0.000 1.087 61 M CB 1.266 33.915 32.600 0.082 0.000 1.609 61 M HN 0.442 nan 8.290 nan 0.000 0.467 62 R N 1.209 121.735 120.500 0.044 0.000 2.404 62 R HA 0.373 4.713 4.340 -0.001 0.000 0.291 62 R C 0.106 176.423 176.300 0.029 0.000 1.025 62 R CA 0.039 56.160 56.100 0.034 0.000 0.991 62 R CB 1.343 31.658 30.300 0.025 0.000 1.053 62 R HN 0.643 nan 8.270 nan 0.000 0.479 63 T N 0.000 114.571 114.554 0.029 0.000 3.816 63 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 63 T CA 0.000 62.114 62.100 0.024 0.000 1.349 63 T CB 0.000 68.885 68.868 0.028 0.000 0.612 63 T HN 0.000 nan 8.240 nan 0.000 0.658