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 1aoj_1_A DATA FIRST_RESID 6 DATA SEQUENCE KKYAKSKYDF VARNSSELSV MKDDVLEILD DRRQWWKVRN ASGDSGFVPN DATA SEQUENCE NILDIMRTPE 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 0.000 176.428 176.600 -0.286 0.000 0.988 6 K CA 0.000 56.158 56.287 -0.215 0.000 0.838 6 K CB 0.000 32.302 32.500 -0.330 0.000 1.064 7 K N 0.915 121.116 120.400 -0.331 0.000 2.118 7 K HA 0.478 4.716 4.320 -0.137 0.000 0.267 7 K C -1.701 174.654 176.600 -0.409 0.000 0.991 7 K CA -0.199 55.941 56.287 -0.245 0.000 0.916 7 K CB 0.651 33.074 32.500 -0.129 0.000 1.041 7 K HN 0.539 nan 8.250 nan 0.000 0.455 8 Y N 0.904 121.198 120.300 -0.011 0.000 2.396 8 Y HA 0.566 5.035 4.550 -0.135 0.000 0.332 8 Y C -0.605 175.287 175.900 -0.014 0.000 1.034 8 Y CA -0.871 57.222 58.100 -0.013 0.000 1.057 8 Y CB 2.207 40.660 38.460 -0.012 0.000 1.220 8 Y HN 0.662 nan 8.280 nan 0.000 0.440 9 A N 3.307 126.226 122.820 0.165 0.000 2.374 9 A HA 0.784 5.022 4.320 -0.137 0.000 0.317 9 A C -1.207 176.417 177.584 0.066 0.000 1.094 9 A CA -1.035 51.052 52.037 0.083 0.000 0.765 9 A CB 1.557 20.581 19.000 0.040 0.000 1.268 9 A HN 0.624 nan 8.150 nan 0.000 0.438 10 K N 1.683 122.102 120.400 0.032 0.000 2.367 10 K HA 0.400 4.638 4.320 -0.137 0.000 0.263 10 K C -0.127 176.472 176.600 -0.002 0.000 1.000 10 K CA -0.188 56.105 56.287 0.009 0.000 0.891 10 K CB 1.020 33.513 32.500 -0.012 0.000 1.117 10 K HN 0.684 nan 8.250 nan 0.000 0.443 11 S N 3.312 119.017 115.700 0.008 0.000 2.626 11 S HA -0.046 4.342 4.470 -0.137 0.000 0.303 11 S C 0.988 175.568 174.600 -0.034 0.000 1.256 11 S CA 0.320 58.529 58.200 0.015 0.000 1.069 11 S CB 0.493 63.720 63.200 0.046 0.000 0.807 11 S HN 0.737 nan 8.310 nan 0.000 0.500 12 K N 3.106 123.468 120.400 -0.063 0.000 2.211 12 K HA 0.073 4.311 4.320 -0.137 0.000 0.201 12 K C -0.368 175.920 176.600 -0.521 0.000 1.052 12 K CA 0.885 56.994 56.287 -0.297 0.000 0.973 12 K CB 0.171 32.461 32.500 -0.350 0.000 0.766 12 K HN 0.725 nan 8.250 nan 0.000 0.466 13 Y N -0.108 120.218 120.300 0.044 0.000 2.790 13 Y HA 0.261 4.726 4.550 -0.141 0.000 0.323 13 Y C -0.195 175.753 175.900 0.079 0.000 1.230 13 Y CA -1.291 56.843 58.100 0.057 0.000 1.121 13 Y CB 0.782 39.282 38.460 0.066 0.000 1.328 13 Y HN -0.170 nan 8.280 nan 0.000 0.514 14 D N 0.561 121.133 120.400 0.287 0.000 2.225 14 D HA 0.281 4.839 4.640 -0.137 0.000 0.249 14 D C -1.562 174.892 176.300 0.258 0.000 1.052 14 D CA 0.039 54.159 54.000 0.199 0.000 0.909 14 D CB 1.751 42.623 40.800 0.120 0.000 1.186 14 D HN 0.341 nan 8.370 nan 0.000 0.431 15 F N 1.825 121.812 119.950 0.062 0.000 2.612 15 F HA 0.268 4.727 4.527 -0.113 0.000 0.332 15 F C -1.310 174.509 175.800 0.031 0.000 1.167 15 F CA -0.730 57.298 58.000 0.047 0.000 0.970 15 F CB 1.090 40.120 39.000 0.049 0.000 1.234 15 F HN -0.009 nan 8.300 nan 0.000 0.453 16 V N 6.961 126.443 119.914 -0.720 0.000 2.368 16 V HA 0.563 4.601 4.120 -0.137 0.000 0.266 16 V C 0.833 176.365 176.094 -0.936 0.000 1.045 16 V CA -0.317 61.621 62.300 -0.603 0.000 0.899 16 V CB 0.374 32.015 31.823 -0.303 0.000 1.006 16 V HN 0.989 nan 8.190 nan 0.000 0.470 17 A N 5.484 127.936 122.820 -0.613 0.000 2.492 17 A HA 0.278 4.516 4.320 -0.137 0.000 0.236 17 A C 1.201 178.665 177.584 -0.200 0.000 1.078 17 A CA 0.430 52.267 52.037 -0.333 0.000 0.773 17 A CB 0.218 19.188 19.000 -0.050 0.000 1.023 17 A HN 0.905 nan 8.150 nan 0.000 0.504 18 R N -0.134 120.340 120.500 -0.043 0.000 2.144 18 R HA 0.100 4.358 4.340 -0.137 0.000 0.195 18 R C 0.009 176.326 176.300 0.029 0.000 1.077 18 R CA 0.719 56.815 56.100 -0.007 0.000 1.120 18 R CB 0.156 30.483 30.300 0.046 0.000 1.060 18 R HN 0.917 nan 8.270 nan 0.000 0.520 19 N N -0.805 117.943 118.700 0.080 0.000 2.471 19 N HA 0.084 4.742 4.740 -0.137 0.000 0.288 19 N C 0.276 175.833 175.510 0.079 0.000 1.220 19 N CA -0.219 52.881 53.050 0.082 0.000 0.893 19 N CB 1.745 40.301 38.487 0.115 0.000 1.256 19 N HN -0.069 nan 8.380 nan 0.000 0.534 20 S N -0.912 114.824 115.700 0.061 0.000 2.500 20 S HA -0.105 4.283 4.470 -0.137 0.000 0.239 20 S C 1.117 175.747 174.600 0.050 0.000 0.989 20 S CA 0.729 58.956 58.200 0.045 0.000 0.951 20 S CB -0.209 63.010 63.200 0.033 0.000 0.759 20 S HN 0.416 nan 8.310 nan 0.000 0.523 21 S N 1.153 116.908 115.700 0.092 0.000 2.548 21 S HA 0.170 4.558 4.470 -0.137 0.000 0.215 21 S C 0.256 174.858 174.600 0.005 0.000 0.976 21 S CA -0.182 58.065 58.200 0.079 0.000 0.908 21 S CB 0.071 63.402 63.200 0.219 0.000 0.781 21 S HN 0.640 nan 8.310 nan 0.000 0.519 22 E N 1.177 121.426 120.200 0.083 0.000 2.191 22 E HA 0.333 4.601 4.350 -0.137 0.000 0.278 22 E C -1.083 175.582 176.600 0.108 0.000 0.972 22 E CA -0.401 56.063 56.400 0.106 0.000 0.804 22 E CB 1.527 31.401 29.700 0.291 0.000 1.110 22 E HN 0.112 nan 8.360 nan 0.000 0.394 23 L N 2.244 123.537 121.223 0.117 0.000 2.275 23 L HA 0.243 4.501 4.340 -0.137 0.000 0.288 23 L C -0.404 176.608 176.870 0.238 0.000 1.046 23 L CA -0.265 54.639 54.840 0.108 0.000 0.805 23 L CB 1.476 43.552 42.059 0.027 0.000 1.193 23 L HN 0.512 nan 8.230 nan 0.000 0.426 24 S N 3.917 119.691 115.700 0.123 0.000 2.448 24 S HA 0.346 4.734 4.470 -0.137 0.000 0.279 24 S C 0.004 174.679 174.600 0.125 0.000 1.195 24 S CA -0.609 57.645 58.200 0.090 0.000 1.051 24 S CB 0.850 64.032 63.200 -0.029 0.000 0.948 24 S HN 0.474 nan 8.310 nan 0.000 0.493 25 V N 2.156 122.197 119.914 0.212 0.000 3.177 25 V HA 0.717 4.755 4.120 -0.137 0.000 0.319 25 V C -0.327 175.840 176.094 0.123 0.000 1.125 25 V CA -1.085 61.304 62.300 0.149 0.000 1.029 25 V CB 1.577 33.488 31.823 0.147 0.000 1.119 25 V HN 0.620 nan 8.190 nan 0.000 0.452 26 M N 1.145 120.797 119.600 0.087 0.000 2.662 26 M HA 0.503 4.901 4.480 -0.137 0.000 0.310 26 M C -0.418 175.919 176.300 0.061 0.000 1.204 26 M CA -0.724 54.617 55.300 0.069 0.000 0.891 26 M CB 1.828 34.452 32.600 0.040 0.000 1.732 26 M HN 0.912 nan 8.290 nan 0.000 0.467 27 K N 1.350 121.783 120.400 0.054 0.000 2.485 27 K HA -0.090 4.148 4.320 -0.137 0.000 0.277 27 K C -0.087 176.510 176.600 -0.004 0.000 0.990 27 K CA 0.854 57.153 56.287 0.020 0.000 0.994 27 K CB 0.308 32.811 32.500 0.006 0.000 0.906 27 K HN 0.705 nan 8.250 nan 0.000 0.488 28 D N 1.381 121.765 120.400 -0.027 0.000 3.077 28 D HA -0.177 4.381 4.640 -0.137 0.000 0.212 28 D C -0.842 175.450 176.300 -0.014 0.000 1.125 28 D CA 1.073 55.056 54.000 -0.029 0.000 0.970 28 D CB -0.352 40.429 40.800 -0.031 0.000 1.110 28 D HN 0.629 nan 8.370 nan 0.000 0.419 29 D N -0.042 120.360 120.400 0.004 0.000 2.350 29 D HA 0.240 4.798 4.640 -0.137 0.000 0.249 29 D C 0.049 176.357 176.300 0.013 0.000 1.119 29 D CA -0.036 53.972 54.000 0.013 0.000 0.886 29 D CB 1.357 42.176 40.800 0.032 0.000 1.195 29 D HN -0.181 nan 8.370 nan 0.000 0.437 30 V N 4.850 124.770 119.914 0.009 0.000 2.333 30 V HA 0.232 4.270 4.120 -0.137 0.000 0.274 30 V C 0.094 176.235 176.094 0.078 0.000 1.028 30 V CA -0.817 61.495 62.300 0.020 0.000 0.851 30 V CB 0.802 32.597 31.823 -0.046 0.000 1.000 30 V HN 0.317 nan 8.190 nan 0.000 0.456 31 L N 3.383 124.670 121.223 0.107 0.000 2.352 31 L HA 0.625 4.883 4.340 -0.137 0.000 0.269 31 L C 0.319 177.300 176.870 0.185 0.000 1.034 31 L CA -0.309 54.597 54.840 0.111 0.000 0.806 31 L CB 1.428 43.513 42.059 0.042 0.000 1.244 31 L HN 0.606 nan 8.230 nan 0.000 0.447 32 E N 1.805 122.052 120.200 0.078 0.000 2.113 32 E HA 0.353 4.621 4.350 -0.137 0.000 0.273 32 E C -0.892 175.639 176.600 -0.115 0.000 0.924 32 E CA -0.660 55.681 56.400 -0.099 0.000 0.764 32 E CB 1.292 30.914 29.700 -0.129 0.000 1.104 32 E HN 0.400 nan 8.360 nan 0.000 0.406 33 I N 5.777 126.265 120.570 -0.137 0.000 2.436 33 I HA 0.080 4.168 4.170 -0.137 0.000 0.289 33 I C 0.219 176.279 176.117 -0.095 0.000 1.083 33 I CA 0.021 61.265 61.300 -0.093 0.000 1.372 33 I CB 0.209 38.172 38.000 -0.063 0.000 1.408 33 I HN 0.273 nan 8.210 nan 0.000 0.516 34 L N 5.371 126.551 121.223 -0.073 0.000 2.387 34 L HA 0.424 4.682 4.340 -0.137 0.000 0.266 34 L C 0.411 177.284 176.870 0.004 0.000 1.059 34 L CA -0.615 54.194 54.840 -0.051 0.000 0.801 34 L CB 0.565 42.586 42.059 -0.064 0.000 1.223 34 L HN 0.554 nan 8.230 nan 0.000 0.456 35 D N 1.110 121.528 120.400 0.029 0.000 2.716 35 D HA -0.210 4.348 4.640 -0.137 0.000 0.239 35 D C -0.138 176.203 176.300 0.067 0.000 1.125 35 D CA 0.590 54.644 54.000 0.091 0.000 0.681 35 D CB -0.893 40.045 40.800 0.230 0.000 1.070 35 D HN 0.726 nan 8.370 nan 0.000 0.432 36 D N 0.426 120.837 120.400 0.018 0.000 2.779 36 D HA -0.277 4.281 4.640 -0.137 0.000 0.223 36 D C 0.595 176.897 176.300 0.003 0.000 1.227 36 D CA 1.600 55.599 54.000 -0.001 0.000 0.653 36 D CB -0.467 40.328 40.800 -0.009 0.000 0.973 36 D HN 0.712 nan 8.370 nan 0.000 0.402 37 R N -1.873 118.632 120.500 0.008 0.000 3.932 37 R HA -0.293 3.965 4.340 -0.137 0.000 0.318 37 R C 0.893 177.208 176.300 0.025 0.000 1.219 37 R CA 1.335 57.441 56.100 0.011 0.000 0.889 37 R CB -0.991 29.304 30.300 -0.009 0.000 1.309 37 R HN 0.488 nan 8.270 nan 0.000 0.537 38 R N 1.755 122.288 120.500 0.055 0.000 2.811 38 R HA -0.022 4.236 4.340 -0.137 0.000 0.265 38 R C -0.152 176.189 176.300 0.067 0.000 1.026 38 R CA 0.679 56.788 56.100 0.015 0.000 1.142 38 R CB 0.430 30.712 30.300 -0.030 0.000 1.027 38 R HN 0.145 nan 8.270 nan 0.000 0.465 39 Q N 2.473 122.220 119.800 -0.087 0.000 2.322 39 Q HA 0.217 4.475 4.340 -0.137 0.000 0.265 39 Q C -1.246 174.660 176.000 -0.156 0.000 0.985 39 Q CA -0.430 55.339 55.803 -0.057 0.000 0.849 39 Q CB 1.607 30.240 28.738 -0.175 0.000 1.274 39 Q HN 0.426 nan 8.270 nan 0.000 0.449 40 W N 1.120 122.366 121.300 -0.090 0.000 2.655 40 W HA 0.550 5.121 4.660 -0.148 0.000 0.358 40 W C -0.594 176.019 176.519 0.156 0.000 1.100 40 W CA -0.354 57.016 57.345 0.041 0.000 1.195 40 W CB 0.984 30.546 29.460 0.170 0.000 1.403 40 W HN 0.500 nan 8.180 nan 0.000 0.589 41 W N 1.222 122.780 121.300 0.429 0.000 2.936 41 W HA 0.384 4.937 4.660 -0.180 0.000 0.338 41 W C -0.596 176.010 176.519 0.144 0.000 1.121 41 W CA -2.240 55.254 57.345 0.249 0.000 1.209 41 W CB 1.920 31.445 29.460 0.108 0.000 1.420 41 W HN 0.094 nan 8.180 nan 0.000 0.516 42 K N 2.955 123.462 120.400 0.178 0.000 2.285 42 K HA 0.433 4.671 4.320 -0.137 0.000 0.286 42 K C -0.301 176.179 176.600 -0.199 0.000 1.072 42 K CA -0.094 55.978 56.287 -0.357 0.000 0.913 42 K CB 0.553 32.834 32.500 -0.366 0.000 1.067 42 K HN 0.314 nan 8.250 nan 0.000 0.479 43 V N 1.090 120.883 119.914 -0.202 0.000 3.113 43 V HA 0.674 4.712 4.120 -0.137 0.000 0.316 43 V C -1.047 174.980 176.094 -0.112 0.000 1.125 43 V CA -1.187 61.043 62.300 -0.117 0.000 1.026 43 V CB 1.895 33.698 31.823 -0.032 0.000 1.080 43 V HN 0.817 nan 8.190 nan 0.000 0.444 44 R N 2.387 122.838 120.500 -0.080 0.000 2.483 44 R HA 0.469 4.727 4.340 -0.137 0.000 0.303 44 R C -0.707 175.570 176.300 -0.039 0.000 0.987 44 R CA -0.446 55.618 56.100 -0.060 0.000 0.881 44 R CB 1.049 31.312 30.300 -0.061 0.000 1.177 44 R HN 1.078 nan 8.270 nan 0.000 0.451 45 N N 3.015 121.700 118.700 -0.024 0.000 2.445 45 N HA 0.108 4.766 4.740 -0.137 0.000 0.264 45 N C 0.810 176.312 175.510 -0.013 0.000 1.227 45 N CA 0.059 53.102 53.050 -0.012 0.000 0.963 45 N CB 0.900 39.388 38.487 0.000 0.000 1.188 45 N HN 0.507 nan 8.380 nan 0.000 0.491 46 A N 0.651 123.466 122.820 -0.009 0.000 1.958 46 A HA -0.263 3.975 4.320 -0.137 0.000 0.221 46 A C 2.263 179.843 177.584 -0.007 0.000 1.178 46 A CA 2.612 54.643 52.037 -0.009 0.000 0.642 46 A CB -1.376 17.621 19.000 -0.006 0.000 0.816 46 A HN 0.907 nan 8.150 nan 0.000 0.453 47 S N -1.924 113.774 115.700 -0.004 0.000 2.382 47 S HA 0.196 4.584 4.470 -0.137 0.000 0.228 47 S C 1.631 176.228 174.600 -0.004 0.000 1.027 47 S CA 2.134 60.333 58.200 -0.002 0.000 0.991 47 S CB -0.273 62.928 63.200 0.002 0.000 0.823 47 S HN 1.941 nan 8.310 nan 0.000 0.469 48 G N 0.582 109.377 108.800 -0.008 0.000 2.699 48 G HA2 -0.135 3.743 3.960 -0.137 0.000 0.198 48 G HA3 -0.135 3.743 3.960 -0.137 0.000 0.198 48 G C -0.704 174.188 174.900 -0.013 0.000 1.033 48 G CA -0.057 45.036 45.100 -0.011 0.000 0.728 48 G HN 0.581 nan 8.290 nan 0.000 0.484 49 D N 2.749 123.145 120.400 -0.007 0.000 2.487 49 D HA 0.459 5.017 4.640 -0.137 0.000 0.243 49 D C 1.030 177.320 176.300 -0.017 0.000 1.154 49 D CA 0.920 54.917 54.000 -0.005 0.000 0.876 49 D CB 1.196 42.000 40.800 0.006 0.000 1.161 49 D HN 0.473 nan 8.370 nan 0.000 0.478 50 S N 0.554 116.236 115.700 -0.030 0.000 2.671 50 S HA 0.850 5.238 4.470 -0.137 0.000 0.272 50 S C 0.722 175.278 174.600 -0.072 0.000 1.174 50 S CA -0.388 57.770 58.200 -0.069 0.000 1.004 50 S CB 1.637 64.780 63.200 -0.095 0.000 1.077 50 S HN 0.767 nan 8.310 nan 0.000 0.553 51 G N -0.810 107.887 108.800 -0.173 0.000 2.323 51 G HA2 0.452 4.330 3.960 -0.137 0.000 0.291 51 G HA3 0.452 4.330 3.960 -0.137 0.000 0.291 51 G C -2.239 172.454 174.900 -0.344 0.000 1.278 51 G CA -0.925 44.098 45.100 -0.127 0.000 0.860 51 G HN 0.436 nan 8.290 nan 0.000 0.504 52 F N 0.168 120.212 119.950 0.157 0.000 2.467 52 F HA 0.700 5.247 4.527 0.034 0.000 0.336 52 F C 0.230 176.341 175.800 0.519 0.000 1.123 52 F CA -0.637 57.530 58.000 0.278 0.000 0.964 52 F CB 2.520 41.579 39.000 0.097 0.000 1.136 52 F HN 0.288 nan 8.300 nan 0.000 0.447 53 V N 3.938 124.271 119.914 0.699 0.000 2.876 53 V HA 0.510 4.548 4.120 -0.137 0.000 0.312 53 V C -2.432 173.745 176.094 0.139 0.000 1.085 53 V CA -2.368 60.186 62.300 0.423 0.000 0.945 53 V CB 2.379 34.334 31.823 0.220 0.000 1.017 53 V HN 0.427 nan 8.190 nan 0.000 0.428 54 P HA 0.171 nan 4.420 nan 0.000 0.276 54 P C 0.109 177.199 177.300 -0.349 0.000 1.230 54 P CA -0.157 62.467 63.100 -0.793 0.000 0.776 54 P CB 0.435 31.564 31.700 -0.952 0.000 0.888 55 N N 2.543 120.989 118.700 -0.423 0.000 2.520 55 N HA -0.163 4.495 4.740 -0.137 0.000 0.185 55 N C 0.953 176.266 175.510 -0.328 0.000 1.068 55 N CA 1.062 53.812 53.050 -0.500 0.000 0.911 55 N CB -1.225 36.448 38.487 -1.357 0.000 0.961 55 N HN 0.374 nan 8.380 nan 0.000 0.446 56 N N 0.194 118.710 118.700 -0.306 0.000 2.120 56 N HA 0.029 4.687 4.740 -0.137 0.000 0.188 56 N C 1.278 176.711 175.510 -0.129 0.000 1.024 56 N CA 0.910 53.832 53.050 -0.213 0.000 0.852 56 N CB -0.087 38.263 38.487 -0.228 0.000 1.003 56 N HN 0.216 nan 8.380 nan 0.000 0.424 57 I N 0.928 121.427 120.570 -0.118 0.000 3.111 57 I HA -0.061 4.027 4.170 -0.137 0.000 0.272 57 I C -0.114 176.000 176.117 -0.006 0.000 1.268 57 I CA 0.460 61.724 61.300 -0.061 0.000 1.467 57 I CB 0.100 38.058 38.000 -0.070 0.000 1.087 57 I HN 0.071 nan 8.210 nan 0.000 0.467 58 L N -0.653 120.591 121.223 0.035 0.000 2.303 58 L HA 0.527 4.785 4.340 -0.137 0.000 0.266 58 L C -1.137 175.784 176.870 0.086 0.000 1.011 58 L CA -0.972 53.916 54.840 0.079 0.000 0.818 58 L CB 1.062 43.206 42.059 0.141 0.000 1.326 58 L HN -0.179 nan 8.230 nan 0.000 0.435 59 D N 1.326 121.769 120.400 0.072 0.000 2.502 59 D HA 0.429 4.987 4.640 -0.137 0.000 0.249 59 D C -0.195 176.140 176.300 0.058 0.000 1.092 59 D CA -0.442 53.595 54.000 0.061 0.000 0.839 59 D CB 2.260 43.079 40.800 0.033 0.000 1.264 59 D HN 0.155 nan 8.370 nan 0.000 0.511 60 I N 1.286 121.895 120.570 0.065 0.000 2.993 60 I HA 0.079 4.167 4.170 -0.137 0.000 0.286 60 I C 0.733 176.857 176.117 0.011 0.000 1.215 60 I CA 0.271 61.591 61.300 0.033 0.000 1.393 60 I CB 0.113 38.135 38.000 0.037 0.000 1.371 60 I HN 0.285 nan 8.210 nan 0.000 0.602 61 M N 4.531 124.126 119.600 -0.008 0.000 2.464 61 M HA 0.500 4.898 4.480 -0.137 0.000 0.308 61 M C -0.556 175.734 176.300 -0.016 0.000 1.127 61 M CA -0.654 54.639 55.300 -0.010 0.000 0.913 61 M CB 2.392 34.983 32.600 -0.014 0.000 1.689 61 M HN 0.498 nan 8.290 nan 0.000 0.445 62 R N 0.111 120.605 120.500 -0.011 0.000 2.740 62 R HA 0.664 4.922 4.340 -0.137 0.000 0.273 62 R C -0.939 175.355 176.300 -0.010 0.000 0.998 62 R CA -0.411 55.682 56.100 -0.012 0.000 0.900 62 R CB 2.388 32.683 30.300 -0.008 0.000 1.223 62 R HN 0.811 nan 8.270 nan 0.000 0.466 63 T N -0.031 114.516 114.554 -0.011 0.000 2.864 63 T HA 0.384 4.652 4.350 -0.137 0.000 0.299 63 T C -2.147 172.549 174.700 -0.008 0.000 1.011 63 T CA -1.730 60.364 62.100 -0.009 0.000 0.975 63 T CB 1.423 70.284 68.868 -0.011 0.000 0.962 63 T HN 0.366 nan 8.240 nan 0.000 0.448 64 P HA 0.349 nan 4.420 nan 0.000 0.248 64 P C 0.562 177.859 177.300 -0.005 0.000 1.553 64 P CA 1.421 64.518 63.100 -0.005 0.000 0.901 64 P CB -1.399 30.299 31.700 -0.004 0.000 1.816 65 E N 0.000 120.196 120.200 -0.007 0.000 2.725 65 E HA 0.000 4.268 4.350 -0.137 0.000 0.291 65 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 65 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440