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 1i07_1_B 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 0.000 176.454 176.600 -0.244 0.000 0.988 6 K CA 0.000 56.172 56.287 -0.192 0.000 0.838 6 K CB 0.000 32.444 32.500 -0.094 0.000 1.064 7 K N 2.261 122.468 120.400 -0.320 0.000 2.159 7 K HA 0.550 2.648 4.320 -3.703 0.000 0.266 7 K C -0.665 175.727 176.600 -0.347 0.000 0.975 7 K CA -0.705 55.455 56.287 -0.212 0.000 0.865 7 K CB 1.200 33.633 32.500 -0.112 0.000 1.087 7 K HN 0.266 nan 8.250 nan 0.000 0.446 8 Y N -0.004 120.293 120.300 -0.006 0.000 2.576 8 Y HA 0.647 2.976 4.550 -3.701 0.000 0.346 8 Y C -0.328 175.567 175.900 -0.009 0.000 1.018 8 Y CA -0.872 57.223 58.100 -0.008 0.000 1.050 8 Y CB 2.486 40.941 38.460 -0.008 0.000 1.280 8 Y HN 0.694 nan 8.280 nan 0.000 0.474 9 A N 1.792 124.721 122.820 0.183 0.000 2.587 9 A HA 0.756 2.854 4.320 -3.703 0.000 0.293 9 A C -1.750 175.874 177.584 0.068 0.000 1.087 9 A CA -0.971 51.120 52.037 0.089 0.000 0.692 9 A CB 2.100 21.131 19.000 0.051 0.000 1.291 9 A HN 0.644 nan 8.150 nan 0.000 0.407 10 K N 0.588 121.007 120.400 0.032 0.000 2.270 10 K HA 0.596 2.694 4.320 -3.703 0.000 0.255 10 K C -0.482 176.118 176.600 0.001 0.000 0.936 10 K CA -0.266 56.027 56.287 0.010 0.000 0.809 10 K CB 1.751 34.244 32.500 -0.012 0.000 1.131 10 K HN 0.660 nan 8.250 nan 0.000 0.427 11 S N 2.452 118.154 115.700 0.004 0.000 2.505 11 S HA 0.083 2.331 4.470 -3.703 0.000 0.276 11 S C 0.689 175.257 174.600 -0.055 0.000 1.274 11 S CA -0.285 57.919 58.200 0.008 0.000 1.053 11 S CB 0.890 64.118 63.200 0.046 0.000 0.919 11 S HN 0.718 nan 8.310 nan 0.000 0.490 12 K N 4.193 124.521 120.400 -0.120 0.000 2.305 12 K HA 0.175 2.274 4.320 -3.703 0.000 0.199 12 K C -0.813 175.402 176.600 -0.643 0.000 1.047 12 K CA 1.077 57.128 56.287 -0.393 0.000 0.976 12 K CB 0.055 32.243 32.500 -0.519 0.000 0.765 12 K HN 0.681 nan 8.250 nan 0.000 0.474 13 Y N -0.082 120.244 120.300 0.043 0.000 2.609 13 Y HA 0.342 2.668 4.550 -3.706 0.000 0.342 13 Y C -0.341 175.608 175.900 0.082 0.000 1.058 13 Y CA -1.648 56.487 58.100 0.057 0.000 1.055 13 Y CB 1.110 39.610 38.460 0.066 0.000 1.292 13 Y HN -0.174 nan 8.280 nan 0.000 0.476 14 D N 0.933 121.487 120.400 0.256 0.000 2.339 14 D HA 0.217 2.636 4.640 -3.703 0.000 0.245 14 D C -1.284 175.172 176.300 0.260 0.000 1.115 14 D CA 0.374 54.485 54.000 0.186 0.000 0.917 14 D CB 1.216 42.083 40.800 0.112 0.000 1.192 14 D HN 0.353 nan 8.370 nan 0.000 0.428 15 F N 1.209 121.198 119.950 0.065 0.000 2.617 15 F HA 0.283 2.587 4.527 -3.704 0.000 0.325 15 F C -1.487 174.334 175.800 0.034 0.000 1.179 15 F CA -0.788 57.242 58.000 0.050 0.000 0.965 15 F CB 1.122 40.152 39.000 0.050 0.000 1.232 15 F HN -0.001 nan 8.300 nan 0.000 0.461 16 V N 6.256 125.726 119.914 -0.739 0.000 2.350 16 V HA 0.648 2.546 4.120 -3.703 0.000 0.276 16 V C 0.485 176.014 176.094 -0.942 0.000 1.028 16 V CA -0.634 61.302 62.300 -0.605 0.000 0.860 16 V CB 0.953 32.600 31.823 -0.293 0.000 0.990 16 V HN 0.999 nan 8.190 nan 0.000 0.453 17 A N 6.436 128.860 122.820 -0.660 0.000 2.524 17 A HA 0.241 2.340 4.320 -3.703 0.000 0.250 17 A C 1.441 178.903 177.584 -0.203 0.000 1.078 17 A CA -0.239 51.571 52.037 -0.378 0.000 0.761 17 A CB 0.078 19.022 19.000 -0.093 0.000 1.012 17 A HN 0.913 nan 8.150 nan 0.000 0.500 18 R N 1.627 122.068 120.500 -0.098 0.000 2.307 18 R HA -0.021 2.098 4.340 -3.703 0.000 0.199 18 R C -0.350 175.946 176.300 -0.008 0.000 1.000 18 R CA 1.006 57.081 56.100 -0.042 0.000 1.023 18 R CB -0.749 29.555 30.300 0.006 0.000 0.908 18 R HN 0.883 nan 8.270 nan 0.000 0.473 19 N N -1.630 117.080 118.700 0.016 0.000 3.116 19 N HA -0.035 2.484 4.740 -3.703 0.000 0.244 19 N C -0.053 175.483 175.510 0.043 0.000 1.485 19 N CA -0.212 52.854 53.050 0.027 0.000 0.884 19 N CB 0.683 39.192 38.487 0.036 0.000 1.415 19 N HN -0.145 nan 8.380 nan 0.000 0.524 20 S N -1.219 114.503 115.700 0.037 0.000 2.537 20 S HA -0.096 2.153 4.470 -3.703 0.000 0.240 20 S C 0.725 175.365 174.600 0.066 0.000 0.981 20 S CA 1.057 59.281 58.200 0.040 0.000 0.948 20 S CB -0.724 62.492 63.200 0.027 0.000 0.759 20 S HN 0.493 nan 8.310 nan 0.000 0.531 21 S N 0.984 116.748 115.700 0.107 0.000 2.528 21 S HA 0.206 2.454 4.470 -3.703 0.000 0.219 21 S C 0.422 175.162 174.600 0.234 0.000 0.985 21 S CA -0.097 58.207 58.200 0.172 0.000 0.914 21 S CB 0.095 63.419 63.200 0.207 0.000 0.776 21 S HN 0.670 nan 8.310 nan 0.000 0.526 22 E N 0.445 120.765 120.200 0.199 0.000 2.232 22 E HA 0.498 2.626 4.350 -3.703 0.000 0.264 22 E C -1.124 175.554 176.600 0.131 0.000 0.973 22 E CA -0.588 55.934 56.400 0.203 0.000 0.849 22 E CB 1.389 31.289 29.700 0.334 0.000 1.198 22 E HN 0.050 nan 8.360 nan 0.000 0.407 23 L N 1.520 122.838 121.223 0.159 0.000 2.305 23 L HA 0.361 2.479 4.340 -3.703 0.000 0.284 23 L C -0.776 176.232 176.870 0.230 0.000 1.013 23 L CA -0.386 54.526 54.840 0.121 0.000 0.819 23 L CB 1.570 43.652 42.059 0.037 0.000 1.227 23 L HN 0.521 nan 8.230 nan 0.000 0.417 24 S N 3.299 119.061 115.700 0.102 0.000 2.565 24 S HA 0.509 2.757 4.470 -3.703 0.000 0.276 24 S C -0.347 174.326 174.600 0.121 0.000 1.326 24 S CA -0.535 57.701 58.200 0.061 0.000 1.045 24 S CB 1.423 64.598 63.200 -0.041 0.000 0.918 24 S HN 0.502 nan 8.310 nan 0.000 0.505 25 V N 0.730 120.742 119.914 0.165 0.000 3.114 25 V HA 0.691 2.589 4.120 -3.703 0.000 0.308 25 V C -0.993 175.167 176.094 0.111 0.000 1.168 25 V CA -1.152 61.226 62.300 0.131 0.000 1.015 25 V CB 2.039 33.950 31.823 0.147 0.000 1.050 25 V HN 0.645 nan 8.190 nan 0.000 0.433 26 M N 2.048 121.692 119.600 0.074 0.000 2.537 26 M HA 0.535 2.793 4.480 -3.703 0.000 0.324 26 M C -0.174 176.158 176.300 0.053 0.000 1.187 26 M CA -0.758 54.577 55.300 0.059 0.000 0.993 26 M CB 1.486 34.106 32.600 0.033 0.000 1.666 26 M HN 0.985 nan 8.290 nan 0.000 0.461 27 K N 1.438 121.866 120.400 0.046 0.000 2.527 27 K HA -0.104 1.994 4.320 -3.703 0.000 0.278 27 K C -0.262 176.334 176.600 -0.007 0.000 0.981 27 K CA 0.837 57.131 56.287 0.011 0.000 1.009 27 K CB 0.295 32.793 32.500 -0.004 0.000 0.895 27 K HN 0.668 nan 8.250 nan 0.000 0.493 28 D N 1.056 121.440 120.400 -0.027 0.000 2.911 28 D HA -0.171 2.248 4.640 -3.703 0.000 0.199 28 D C -0.795 175.497 176.300 -0.013 0.000 1.041 28 D CA 1.179 55.163 54.000 -0.027 0.000 1.013 28 D CB -0.710 40.073 40.800 -0.028 0.000 1.093 28 D HN 0.649 nan 8.370 nan 0.000 0.431 29 D N 0.142 120.544 120.400 0.003 0.000 2.414 29 D HA 0.269 2.688 4.640 -3.703 0.000 0.242 29 D C 0.357 176.664 176.300 0.013 0.000 1.129 29 D CA 0.046 54.052 54.000 0.011 0.000 0.885 29 D CB 1.216 42.033 40.800 0.028 0.000 1.198 29 D HN -0.146 nan 8.370 nan 0.000 0.437 30 V N 3.756 123.676 119.914 0.011 0.000 2.427 30 V HA 0.334 2.232 4.120 -3.703 0.000 0.286 30 V C -0.143 175.997 176.094 0.076 0.000 1.034 30 V CA -0.738 61.577 62.300 0.025 0.000 0.893 30 V CB 1.411 33.214 31.823 -0.034 0.000 0.982 30 V HN 0.301 nan 8.190 nan 0.000 0.452 31 L N 3.561 124.855 121.223 0.119 0.000 2.370 31 L HA 0.586 2.704 4.340 -3.703 0.000 0.266 31 L C -0.028 176.953 176.870 0.185 0.000 1.002 31 L CA -0.494 54.419 54.840 0.122 0.000 0.818 31 L CB 1.918 44.007 42.059 0.050 0.000 1.325 31 L HN 0.746 nan 8.230 nan 0.000 0.418 32 E N 2.163 122.418 120.200 0.091 0.000 2.227 32 E HA 0.391 2.519 4.350 -3.703 0.000 0.282 32 E C -0.891 175.639 176.600 -0.117 0.000 1.015 32 E CA -0.525 55.798 56.400 -0.128 0.000 0.823 32 E CB 1.099 30.688 29.700 -0.186 0.000 1.081 32 E HN 0.459 nan 8.360 nan 0.000 0.396 33 I N 6.166 126.648 120.570 -0.145 0.000 2.352 33 I HA 0.151 2.099 4.170 -3.703 0.000 0.290 33 I C 0.066 176.130 176.117 -0.090 0.000 1.036 33 I CA -0.354 60.893 61.300 -0.088 0.000 1.336 33 I CB 0.458 38.423 38.000 -0.057 0.000 1.407 33 I HN 0.420 nan 8.210 nan 0.000 0.497 34 L N 5.154 126.342 121.223 -0.059 0.000 2.400 34 L HA 0.401 2.519 4.340 -3.703 0.000 0.264 34 L C 0.838 177.724 176.870 0.028 0.000 1.061 34 L CA -0.558 54.262 54.840 -0.034 0.000 0.799 34 L CB 0.515 42.549 42.059 -0.042 0.000 1.240 34 L HN 0.593 nan 8.230 nan 0.000 0.461 35 D N 0.731 121.156 120.400 0.042 0.000 2.983 35 D HA -0.219 2.200 4.640 -3.703 0.000 0.225 35 D C -0.282 176.046 176.300 0.046 0.000 1.174 35 D CA 1.084 55.134 54.000 0.082 0.000 0.831 35 D CB -0.775 40.155 40.800 0.217 0.000 1.104 35 D HN 0.804 nan 8.370 nan 0.000 0.421 36 D N -0.317 120.090 120.400 0.012 0.000 2.705 36 D HA -0.251 2.167 4.640 -3.703 0.000 0.240 36 D C 0.620 176.921 176.300 0.001 0.000 1.137 36 D CA 1.181 55.178 54.000 -0.006 0.000 0.677 36 D CB -0.791 40.001 40.800 -0.014 0.000 1.049 36 D HN 0.665 nan 8.370 nan 0.000 0.427 37 R N -2.260 118.250 120.500 0.017 0.000 3.932 37 R HA -0.288 1.830 4.340 -3.703 0.000 0.318 37 R C 0.884 177.201 176.300 0.027 0.000 1.219 37 R CA 1.420 57.535 56.100 0.025 0.000 0.889 37 R CB -1.453 28.848 30.300 0.002 0.000 1.309 37 R HN 0.473 nan 8.270 nan 0.000 0.537 38 R N 2.189 122.706 120.500 0.028 0.000 2.640 38 R HA -0.027 2.092 4.340 -3.703 0.000 0.270 38 R C -0.184 176.096 176.300 -0.032 0.000 1.024 38 R CA 0.671 56.731 56.100 -0.068 0.000 1.085 38 R CB 0.518 30.731 30.300 -0.146 0.000 0.963 38 R HN 0.147 nan 8.270 nan 0.000 0.426 39 Q N 2.624 122.327 119.800 -0.161 0.000 2.222 39 Q HA 0.284 2.403 4.340 -3.703 0.000 0.252 39 Q C -1.340 174.518 176.000 -0.238 0.000 0.926 39 Q CA -0.268 55.488 55.803 -0.078 0.000 0.899 39 Q CB 1.372 30.030 28.738 -0.134 0.000 1.250 39 Q HN 0.476 nan 8.270 nan 0.000 0.441 40 W N 0.773 122.023 121.300 -0.082 0.000 2.864 40 W HA 0.508 3.022 4.660 -3.576 0.000 0.343 40 W C -1.148 175.493 176.519 0.204 0.000 1.109 40 W CA -0.455 56.907 57.345 0.027 0.000 1.192 40 W CB 1.071 30.607 29.460 0.126 0.000 1.426 40 W HN 0.492 nan 8.180 nan 0.000 0.529 41 W N 1.737 123.267 121.300 0.385 0.000 2.689 41 W HA 0.457 2.866 4.660 -3.752 0.000 0.340 41 W C -0.316 176.332 176.519 0.214 0.000 1.060 41 W CA -2.191 55.307 57.345 0.256 0.000 1.218 41 W CB 1.755 31.285 29.460 0.117 0.000 1.410 41 W HN 0.106 nan 8.180 nan 0.000 0.528 42 K N 2.484 123.040 120.400 0.260 0.000 2.258 42 K HA 0.470 2.569 4.320 -3.703 0.000 0.284 42 K C -0.435 176.114 176.600 -0.086 0.000 1.051 42 K CA -0.144 56.008 56.287 -0.224 0.000 0.923 42 K CB 0.759 33.056 32.500 -0.338 0.000 1.046 42 K HN 0.332 nan 8.250 nan 0.000 0.474 43 V N 0.839 120.695 119.914 -0.096 0.000 3.141 43 V HA 0.674 2.572 4.120 -3.703 0.000 0.312 43 V C -1.225 174.833 176.094 -0.059 0.000 1.157 43 V CA -1.226 61.050 62.300 -0.040 0.000 1.041 43 V CB 1.883 33.734 31.823 0.047 0.000 1.071 43 V HN 0.868 nan 8.190 nan 0.000 0.441 44 R N 1.887 122.363 120.500 -0.040 0.000 2.561 44 R HA 0.546 2.664 4.340 -3.703 0.000 0.297 44 R C -0.600 175.691 176.300 -0.014 0.000 0.969 44 R CA -0.457 55.622 56.100 -0.033 0.000 0.879 44 R CB 1.633 31.910 30.300 -0.039 0.000 1.178 44 R HN 1.095 nan 8.270 nan 0.000 0.445 45 N N 2.946 121.643 118.700 -0.006 0.000 2.418 45 N HA 0.165 2.684 4.740 -3.703 0.000 0.283 45 N C 0.748 176.257 175.510 -0.001 0.000 1.267 45 N CA 0.016 53.067 53.050 0.003 0.000 0.975 45 N CB 0.389 38.882 38.487 0.010 0.000 1.167 45 N HN 0.535 nan 8.380 nan 0.000 0.581 46 A N -0.445 122.377 122.820 0.002 0.000 1.978 46 A HA -0.146 1.953 4.320 -3.703 0.000 0.220 46 A C 1.722 179.306 177.584 -0.001 0.000 1.170 46 A CA 2.023 54.060 52.037 0.000 0.000 0.636 46 A CB -1.260 17.741 19.000 0.002 0.000 0.810 46 A HN 0.828 nan 8.150 nan 0.000 0.448 47 S N -2.264 113.437 115.700 0.001 0.000 2.634 47 S HA 0.420 2.669 4.470 -3.703 0.000 0.221 47 S C 1.284 175.883 174.600 -0.002 0.000 0.952 47 S CA 0.883 59.083 58.200 0.000 0.000 0.930 47 S CB -0.200 63.002 63.200 0.003 0.000 0.780 47 S HN 1.870 nan 8.310 nan 0.000 0.498 48 G N 1.008 109.805 108.800 -0.005 0.000 2.176 48 G HA2 -0.214 1.525 3.960 -3.703 0.000 0.253 48 G HA3 -0.214 1.525 3.960 -3.703 0.000 0.253 48 G C -0.396 174.498 174.900 -0.009 0.000 0.979 48 G CA 0.047 45.142 45.100 -0.008 0.000 0.641 48 G HN 0.553 nan 8.290 nan 0.000 0.530 49 D N 0.619 121.015 120.400 -0.006 0.000 2.382 49 D HA 0.527 2.945 4.640 -3.703 0.000 0.245 49 D C 0.245 176.535 176.300 -0.016 0.000 1.120 49 D CA 0.844 54.841 54.000 -0.005 0.000 0.890 49 D CB 1.615 42.418 40.800 0.005 0.000 1.201 49 D HN 0.205 nan 8.370 nan 0.000 0.433 50 S N 0.328 116.012 115.700 -0.027 0.000 2.513 50 S HA 0.821 3.070 4.470 -3.703 0.000 0.299 50 S C -0.259 174.293 174.600 -0.079 0.000 1.087 50 S CA -0.326 57.837 58.200 -0.062 0.000 1.012 50 S CB 1.389 64.547 63.200 -0.071 0.000 1.044 50 S HN 0.579 nan 8.310 nan 0.000 0.485 51 G N 2.228 110.940 108.800 -0.146 0.000 2.441 51 G HA2 0.491 2.229 3.960 -3.703 0.000 0.294 51 G HA3 0.491 2.229 3.960 -3.703 0.000 0.294 51 G C -2.010 172.733 174.900 -0.263 0.000 1.393 51 G CA -0.760 44.244 45.100 -0.160 0.000 0.796 51 G HN 0.544 nan 8.290 nan 0.000 0.494 52 F N -0.151 119.885 119.950 0.144 0.000 2.394 52 F HA 0.683 5.165 4.527 -0.074 0.000 0.340 52 F C 0.550 176.605 175.800 0.425 0.000 1.105 52 F CA -0.476 57.680 58.000 0.261 0.000 1.124 52 F CB 2.151 41.236 39.000 0.142 0.000 1.145 52 F HN 0.216 nan 8.300 nan 0.000 0.505 53 V N 3.410 123.696 119.914 0.620 0.000 2.841 53 V HA 0.414 2.312 4.120 -3.703 0.000 0.310 53 V C -2.444 173.719 176.094 0.114 0.000 1.090 53 V CA -2.384 60.143 62.300 0.379 0.000 0.930 53 V CB 2.361 34.303 31.823 0.199 0.000 1.014 53 V HN 0.466 nan 8.190 nan 0.000 0.425 54 P HA 0.138 nan 4.420 nan 0.000 0.267 54 P C 0.050 177.076 177.300 -0.457 0.000 1.205 54 P CA -0.043 62.557 63.100 -0.834 0.000 0.765 54 P CB 0.371 31.543 31.700 -0.880 0.000 0.828 55 N N 2.278 120.646 118.700 -0.554 0.000 2.467 55 N HA -0.121 2.398 4.740 -3.703 0.000 0.184 55 N C 0.727 175.936 175.510 -0.502 0.000 1.106 55 N CA 0.584 53.234 53.050 -0.667 0.000 0.892 55 N CB -1.191 36.381 38.487 -1.525 0.000 0.969 55 N HN 0.465 nan 8.380 nan 0.000 0.454 56 N N 0.740 119.204 118.700 -0.394 0.000 2.515 56 N HA -0.052 2.467 4.740 -3.703 0.000 0.185 56 N C 1.118 176.515 175.510 -0.190 0.000 1.109 56 N CA 0.455 53.342 53.050 -0.272 0.000 0.903 56 N CB -0.206 38.138 38.487 -0.237 0.000 0.969 56 N HN 0.542 nan 8.380 nan 0.000 0.450 57 I N -2.656 117.806 120.570 -0.180 0.000 4.025 57 I HA 0.350 2.299 4.170 -3.703 0.000 0.336 57 I C -0.527 175.553 176.117 -0.061 0.000 1.390 57 I CA -0.502 60.733 61.300 -0.108 0.000 1.099 57 I CB 0.171 38.111 38.000 -0.101 0.000 1.049 57 I HN -0.052 nan 8.210 nan 0.000 0.394 58 L N 1.763 122.950 121.223 -0.060 0.000 2.334 58 L HA 0.606 2.724 4.340 -3.703 0.000 0.276 58 L C -0.983 175.923 176.870 0.060 0.000 1.014 58 L CA -0.563 54.297 54.840 0.034 0.000 0.815 58 L CB 1.745 43.885 42.059 0.135 0.000 1.268 58 L HN 0.061 nan 8.230 nan 0.000 0.428 59 D N 3.074 123.525 120.400 0.086 0.000 2.502 59 D HA 0.377 2.796 4.640 -3.703 0.000 0.249 59 D C -0.179 176.188 176.300 0.112 0.000 1.092 59 D CA -0.448 53.603 54.000 0.085 0.000 0.839 59 D CB 2.641 43.467 40.800 0.043 0.000 1.264 59 D HN 0.105 nan 8.370 nan 0.000 0.511 60 I N 1.696 122.348 120.570 0.136 0.000 2.754 60 I HA 0.087 2.035 4.170 -3.703 0.000 0.285 60 I C 0.870 177.018 176.117 0.052 0.000 1.166 60 I CA 0.209 61.569 61.300 0.100 0.000 1.417 60 I CB 0.080 38.140 38.000 0.100 0.000 1.382 60 I HN 0.260 nan 8.210 nan 0.000 0.588 61 M N 6.840 126.457 119.600 0.028 0.000 2.336 61 M HA 0.498 2.756 4.480 -3.703 0.000 0.342 61 M C -0.046 176.258 176.300 0.007 0.000 1.128 61 M CA -0.477 54.833 55.300 0.017 0.000 1.016 61 M CB 1.814 34.421 32.600 0.011 0.000 1.665 61 M HN 0.578 nan 8.290 nan 0.000 0.445 62 R N 0.252 120.756 120.500 0.008 0.000 2.764 62 R HA 0.660 2.779 4.340 -3.703 0.000 0.270 62 R C -0.972 175.330 176.300 0.002 0.000 1.014 62 R CA -0.942 55.160 56.100 0.003 0.000 0.904 62 R CB 0.887 31.191 30.300 0.006 0.000 1.236 62 R HN 0.657 nan 8.270 nan 0.000 0.466 63 T N 0.037 114.591 114.554 0.000 0.000 2.926 63 T HA 0.257 2.386 4.350 -3.703 0.000 0.307 63 T C -1.537 173.164 174.700 0.002 0.000 1.059 63 T CA -0.891 61.209 62.100 0.000 0.000 1.122 63 T CB 0.079 68.946 68.868 -0.002 0.000 0.972 63 T HN 0.462 nan 8.240 nan 0.000 0.545 64 P HA 0.000 nan 4.420 nan 0.000 0.000 64 P CA 0.000 63.102 63.100 0.003 0.000 0.000 64 P CB 0.000 31.701 31.700 0.002 0.000 0.000