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 3mr8_1_N DATA FIRST_RESID 2 DATA SEQUENCE ARKALIEKAK RTPKFKVRAY TRCVRCGRAR SVYRFFGLCR ICLRELAHKG DATA SEQUENCE QLPGVRKASW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.597 177.584 0.022 0.000 1.274 2 A CA 0.000 52.046 52.037 0.016 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 R N 0.640 121.153 120.500 0.023 0.000 2.119 3 R HA 0.140 4.480 4.340 0.000 0.000 0.202 3 R C 1.800 178.120 176.300 0.032 0.000 1.114 3 R CA 1.116 57.233 56.100 0.028 0.000 1.089 3 R CB -0.031 30.284 30.300 0.024 0.000 1.000 3 R HN 0.395 nan 8.270 nan 0.000 0.487 4 K N 1.049 121.464 120.400 0.025 0.000 2.001 4 K HA 0.071 4.391 4.320 0.000 0.000 0.208 4 K C 1.750 178.365 176.600 0.025 0.000 1.048 4 K CA 1.864 58.164 56.287 0.023 0.000 0.932 4 K CB -0.425 32.085 32.500 0.017 0.000 0.715 4 K HN 0.232 nan 8.250 nan 0.000 0.437 5 A N 0.526 123.361 122.820 0.024 0.000 2.070 5 A HA -0.087 4.233 4.320 0.000 0.000 0.220 5 A C 2.193 179.799 177.584 0.037 0.000 1.159 5 A CA 1.245 53.297 52.037 0.025 0.000 0.656 5 A CB -0.545 18.467 19.000 0.021 0.000 0.800 5 A HN 0.372 nan 8.150 nan 0.000 0.453 6 L N -0.393 120.860 121.223 0.050 0.000 2.095 6 L HA -0.080 4.260 4.340 0.000 0.000 0.204 6 L C 2.432 179.359 176.870 0.095 0.000 1.080 6 L CA 1.402 56.292 54.840 0.083 0.000 0.759 6 L CB -0.308 41.805 42.059 0.089 0.000 0.914 6 L HN 0.625 nan 8.230 nan 0.000 0.439 7 I N -2.427 118.183 120.570 0.067 0.000 2.567 7 I HA -0.211 3.959 4.170 0.000 0.000 0.257 7 I C 2.087 178.212 176.117 0.014 0.000 1.184 7 I CA 1.455 62.783 61.300 0.046 0.000 1.451 7 I CB -0.432 37.590 38.000 0.037 0.000 1.089 7 I HN 0.094 nan 8.210 nan 0.000 0.441 8 E N 1.398 121.608 120.200 0.017 0.000 2.122 8 E HA -0.139 4.211 4.350 0.000 0.000 0.190 8 E C 2.162 178.760 176.600 -0.004 0.000 0.977 8 E CA 0.977 57.378 56.400 0.002 0.000 0.820 8 E CB -0.166 29.538 29.700 0.006 0.000 0.770 8 E HN 0.587 nan 8.360 nan 0.000 0.462 9 K N -0.332 120.078 120.400 0.017 0.000 2.217 9 K HA -0.010 4.310 4.320 0.000 0.000 0.202 9 K C 1.794 178.387 176.600 -0.011 0.000 1.051 9 K CA 0.944 57.244 56.287 0.022 0.000 0.952 9 K CB -0.064 32.473 32.500 0.062 0.000 0.736 9 K HN 0.144 nan 8.250 nan 0.000 0.453 10 A N 1.253 124.040 122.820 -0.056 0.000 2.067 10 A HA -0.097 4.223 4.320 0.000 0.000 0.219 10 A C 1.456 178.895 177.584 -0.242 0.000 1.158 10 A CA 1.188 53.050 52.037 -0.292 0.000 0.661 10 A CB -0.095 18.679 19.000 -0.376 0.000 0.801 10 A HN 0.303 nan 8.150 nan 0.000 0.452 11 K N -1.297 119.028 120.400 -0.125 0.000 2.374 11 K HA 0.155 4.475 4.320 0.000 0.000 0.196 11 K C 1.825 178.385 176.600 -0.067 0.000 1.023 11 K CA 0.079 56.310 56.287 -0.093 0.000 1.103 11 K CB 0.296 32.759 32.500 -0.062 0.000 0.848 11 K HN 0.297 nan 8.250 nan 0.000 0.528 12 R N 1.085 121.549 120.500 -0.060 0.000 2.056 12 R HA -0.022 4.318 4.340 0.000 0.000 0.227 12 R C -0.039 176.234 176.300 -0.046 0.000 1.149 12 R CA 1.612 57.686 56.100 -0.042 0.000 0.937 12 R CB -0.230 30.053 30.300 -0.030 0.000 0.835 12 R HN 0.001 nan 8.270 nan 0.000 0.430 13 T N 0.774 115.299 114.554 -0.049 0.000 3.580 13 T HA -0.098 4.252 4.350 0.000 0.000 0.402 13 T C -2.031 172.637 174.700 -0.053 0.000 0.765 13 T CA 0.505 62.579 62.100 -0.044 0.000 2.064 13 T CB -0.870 67.974 68.868 -0.039 0.000 1.724 13 T HN 0.448 nan 8.240 nan 0.000 0.719 14 P HA 0.062 nan 4.420 nan 0.000 0.213 14 P C 1.249 178.457 177.300 -0.153 0.000 1.176 14 P CA 0.810 63.855 63.100 -0.091 0.000 0.894 14 P CB 0.363 32.011 31.700 -0.086 0.000 0.771 15 K N -0.246 120.009 120.400 -0.241 0.000 3.015 15 K HA 0.201 4.521 4.320 0.000 0.000 0.340 15 K C 1.180 177.553 176.600 -0.378 0.000 1.002 15 K CA -0.242 55.736 56.287 -0.514 0.000 1.190 15 K CB -0.876 31.122 32.500 -0.836 0.000 1.241 15 K HN -0.022 nan 8.250 nan 0.000 0.507 16 F N 1.687 121.647 119.950 0.016 0.000 2.587 16 F HA -0.041 4.486 4.527 0.000 0.000 0.327 16 F C 1.880 177.692 175.800 0.019 0.000 1.232 16 F CA -0.024 57.986 58.000 0.016 0.000 1.353 16 F CB -0.189 38.821 39.000 0.017 0.000 1.156 16 F HN 0.436 nan 8.300 nan 0.000 0.599 17 K N -0.799 119.727 120.400 0.210 0.000 2.365 17 K HA 0.055 4.375 4.320 0.000 0.000 0.199 17 K C 0.396 177.069 176.600 0.123 0.000 1.045 17 K CA 0.944 57.302 56.287 0.118 0.000 0.962 17 K CB -0.412 32.139 32.500 0.084 0.000 0.759 17 K HN 0.403 nan 8.250 nan 0.000 0.469 18 V N 2.030 122.044 119.914 0.165 0.000 3.351 18 V HA 0.130 4.250 4.120 0.000 0.000 0.364 18 V C 0.856 177.050 176.094 0.167 0.000 1.219 18 V CA 0.304 62.689 62.300 0.141 0.000 1.382 18 V CB -1.314 30.575 31.823 0.111 0.000 1.203 18 V HN 0.373 nan 8.190 nan 0.000 0.448 19 R N 0.178 120.778 120.500 0.168 0.000 2.591 19 R HA 0.308 4.648 4.340 0.000 0.000 0.288 19 R C 1.311 177.727 176.300 0.194 0.000 0.947 19 R CA 0.496 56.721 56.100 0.208 0.000 1.085 19 R CB 0.599 30.992 30.300 0.156 0.000 1.618 19 R HN 0.347 nan 8.270 nan 0.000 0.524 20 A N 2.192 125.058 122.820 0.077 0.000 2.810 20 A HA 0.094 4.414 4.320 0.000 0.000 0.247 20 A C 0.192 177.729 177.584 -0.077 0.000 1.576 20 A CA -0.340 51.664 52.037 -0.055 0.000 1.294 20 A CB -1.252 17.727 19.000 -0.034 0.000 0.976 20 A HN 0.336 nan 8.150 nan 0.000 0.631 21 Y N -0.621 119.693 120.300 0.024 0.000 2.641 21 Y HA 0.308 4.858 4.550 -0.000 0.000 0.351 21 Y C 0.968 176.881 175.900 0.022 0.000 1.269 21 Y CA -0.381 57.732 58.100 0.022 0.000 1.485 21 Y CB -0.704 37.768 38.460 0.020 0.000 1.364 21 Y HN 0.314 nan 8.280 nan 0.000 0.651 22 T N 0.684 115.332 114.554 0.157 0.000 2.932 22 T HA 0.383 4.733 4.350 0.000 0.000 0.312 22 T C -0.353 174.413 174.700 0.109 0.000 1.071 22 T CA -0.594 61.554 62.100 0.080 0.000 1.128 22 T CB 0.910 69.838 68.868 0.101 0.000 0.984 22 T HN 0.934 nan 8.240 nan 0.000 0.549 23 R N 1.898 122.414 120.500 0.027 0.000 2.518 23 R HA 0.403 4.743 4.340 0.000 0.000 0.287 23 R C -0.617 175.713 176.300 0.050 0.000 1.135 23 R CA -0.593 55.536 56.100 0.049 0.000 0.967 23 R CB 0.617 30.882 30.300 -0.059 0.000 1.212 23 R HN 1.033 nan 8.270 nan 0.000 0.422 24 C N 4.388 123.736 119.300 0.080 0.000 2.634 24 C HA 0.180 4.640 4.460 0.000 0.000 0.417 24 C C 1.583 176.608 174.990 0.058 0.000 1.334 24 C CA -0.179 58.887 59.018 0.081 0.000 1.829 24 C CB -0.232 27.561 27.740 0.090 0.000 2.665 24 C HN 0.729 nan 8.230 nan 0.000 0.614 25 V N 6.642 126.591 119.914 0.057 0.000 2.300 25 V HA -0.030 4.090 4.120 0.000 0.000 0.241 25 V C 2.603 178.721 176.094 0.040 0.000 1.034 25 V CA 1.367 63.691 62.300 0.040 0.000 1.021 25 V CB -0.999 30.847 31.823 0.037 0.000 0.662 25 V HN 0.872 nan 8.190 nan 0.000 0.458 26 R N 0.613 121.142 120.500 0.048 0.000 2.256 26 R HA -0.217 4.123 4.340 0.000 0.000 0.216 26 R C 2.194 178.516 176.300 0.036 0.000 1.080 26 R CA 2.448 58.572 56.100 0.041 0.000 0.848 26 R CB -0.984 29.343 30.300 0.044 0.000 0.794 26 R HN 0.664 nan 8.270 nan 0.000 0.438 27 C N -0.608 118.716 119.300 0.039 0.000 2.613 27 C HA 0.387 4.847 4.460 0.000 0.000 0.273 27 C C 1.155 176.169 174.990 0.040 0.000 1.304 27 C CA -0.485 58.554 59.018 0.035 0.000 1.702 27 C CB -1.042 26.718 27.740 0.033 0.000 1.792 27 C HN 0.786 nan 8.230 nan 0.000 0.588 28 G N 1.769 110.597 108.800 0.046 0.000 2.359 28 G HA2 -0.292 3.668 3.960 0.000 0.000 0.298 28 G HA3 -0.292 3.668 3.960 0.000 0.000 0.298 28 G C -0.034 174.903 174.900 0.062 0.000 1.030 28 G CA 0.417 45.548 45.100 0.051 0.000 1.149 28 G HN 0.922 nan 8.290 nan 0.000 0.512 29 R N 0.034 120.575 120.500 0.069 0.000 2.490 29 R HA 0.653 4.993 4.340 0.000 0.000 0.278 29 R C 1.653 178.010 176.300 0.095 0.000 1.069 29 R CA 0.333 56.476 56.100 0.072 0.000 1.080 29 R CB 0.547 30.887 30.300 0.067 0.000 1.030 29 R HN 0.524 nan 8.270 nan 0.000 0.491 30 A N 4.785 127.657 122.820 0.087 0.000 1.970 30 A HA -0.007 4.313 4.320 0.000 0.000 0.216 30 A C 0.436 178.074 177.584 0.090 0.000 1.170 30 A CA 0.993 53.093 52.037 0.105 0.000 0.645 30 A CB -0.188 18.839 19.000 0.044 0.000 0.816 30 A HN 0.808 nan 8.150 nan 0.000 0.447 31 R N -4.048 116.487 120.500 0.059 0.000 2.987 31 R HA 0.667 5.007 4.340 0.000 0.000 0.248 31 R C 0.101 176.423 176.300 0.036 0.000 1.264 31 R CA -0.125 55.999 56.100 0.039 0.000 1.026 31 R CB 0.530 30.837 30.300 0.011 0.000 1.286 31 R HN 0.034 nan 8.270 nan 0.000 0.483 32 S N -1.294 114.407 115.700 0.002 0.000 3.445 32 S HA -0.113 4.357 4.470 0.000 0.000 0.319 32 S C -0.142 174.465 174.600 0.012 0.000 1.209 32 S CA 0.885 59.073 58.200 -0.020 0.000 0.934 32 S CB -1.247 61.972 63.200 0.032 0.000 0.999 32 S HN 0.402 nan 8.310 nan 0.000 0.582 33 V N 2.640 122.570 119.914 0.026 0.000 2.372 33 V HA 0.242 4.362 4.120 0.000 0.000 0.261 33 V C 0.372 176.520 176.094 0.089 0.000 1.055 33 V CA -0.393 61.970 62.300 0.105 0.000 0.930 33 V CB -0.354 31.534 31.823 0.108 0.000 1.031 33 V HN 0.371 nan 8.190 nan 0.000 0.479 34 Y N 4.601 124.976 120.300 0.124 0.000 2.511 34 Y HA 0.122 4.672 4.550 0.000 0.000 0.332 34 Y C 1.678 177.689 175.900 0.185 0.000 1.177 34 Y CA 0.081 58.282 58.100 0.170 0.000 1.422 34 Y CB 0.468 39.071 38.460 0.238 0.000 1.271 34 Y HN 0.511 nan 8.280 nan 0.000 0.550 35 R N 1.896 122.569 120.500 0.289 0.000 2.090 35 R HA -0.136 4.204 4.340 0.000 0.000 0.228 35 R C 1.832 178.266 176.300 0.223 0.000 1.110 35 R CA 1.240 57.462 56.100 0.203 0.000 0.973 35 R CB -0.340 30.044 30.300 0.140 0.000 0.869 35 R HN 0.727 nan 8.270 nan 0.000 0.440 36 F N 0.919 120.963 119.950 0.157 0.000 2.046 36 F HA -0.221 4.306 4.527 -0.000 0.000 0.297 36 F C 1.728 177.522 175.800 -0.009 0.000 1.123 36 F CA 1.628 59.661 58.000 0.056 0.000 1.199 36 F CB -0.295 38.744 39.000 0.065 0.000 0.972 36 F HN -0.158 nan 8.300 nan 0.000 0.474 37 F N 0.428 120.565 119.950 0.313 0.000 2.367 37 F HA 0.170 4.697 4.527 -0.000 0.000 0.298 37 F C 2.177 178.012 175.800 0.058 0.000 1.094 37 F CA 1.220 59.300 58.000 0.134 0.000 1.409 37 F CB -0.644 38.470 39.000 0.190 0.000 1.064 37 F HN 0.235 nan 8.300 nan 0.000 0.528 38 G N 0.846 109.811 108.800 0.276 0.000 2.155 38 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 38 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 38 G C 0.173 175.184 174.900 0.184 0.000 0.983 38 G CA 0.411 45.615 45.100 0.173 0.000 0.676 38 G HN 0.293 nan 8.290 nan 0.000 0.528 39 L N -0.290 121.084 121.223 0.252 0.000 2.304 39 L HA 0.690 5.030 4.340 0.000 0.000 0.268 39 L C 1.643 178.636 176.870 0.205 0.000 1.010 39 L CA -0.954 53.995 54.840 0.181 0.000 0.813 39 L CB 1.424 43.562 42.059 0.132 0.000 1.315 39 L HN 0.457 nan 8.230 nan 0.000 0.445 40 C N -0.584 118.803 119.300 0.144 0.000 2.500 40 C HA 0.328 4.788 4.460 0.000 0.000 0.367 40 C C 1.891 176.974 174.990 0.155 0.000 1.283 40 C CA -0.710 58.402 59.018 0.156 0.000 2.456 40 C CB 0.805 28.605 27.740 0.100 0.000 2.457 40 C HN 0.992 nan 8.230 nan 0.000 0.632 41 R N 1.389 122.010 120.500 0.202 0.000 2.127 41 R HA -0.102 4.238 4.340 0.000 0.000 0.238 41 R C 1.532 177.866 176.300 0.057 0.000 1.134 41 R CA 1.524 57.729 56.100 0.176 0.000 0.975 41 R CB -0.526 29.904 30.300 0.216 0.000 0.865 41 R HN 0.710 nan 8.270 nan 0.000 0.447 42 I N 2.480 123.083 120.570 0.055 0.000 2.110 42 I HA -0.235 3.935 4.170 0.000 0.000 0.236 42 I C 2.955 179.082 176.117 0.016 0.000 1.068 42 I CA 1.205 62.525 61.300 0.033 0.000 1.333 42 I CB -1.593 36.428 38.000 0.035 0.000 1.054 42 I HN 0.445 nan 8.210 nan 0.000 0.402 43 C N 0.740 120.050 119.300 0.017 0.000 2.422 43 C HA -0.062 4.398 4.460 0.000 0.000 0.286 43 C C 2.680 177.648 174.990 -0.037 0.000 1.412 43 C CA -0.211 58.810 59.018 0.006 0.000 1.786 43 C CB -1.786 25.966 27.740 0.021 0.000 1.835 43 C HN 0.545 nan 8.230 nan 0.000 0.533 44 L N 1.903 123.077 121.223 -0.081 0.000 1.994 44 L HA -0.034 4.306 4.340 0.000 0.000 0.208 44 L C 2.923 179.668 176.870 -0.209 0.000 1.071 44 L CA 2.196 56.898 54.840 -0.231 0.000 0.745 44 L CB -1.110 40.755 42.059 -0.323 0.000 0.892 44 L HN 0.358 nan 8.230 nan 0.000 0.431 45 R N -0.624 119.806 120.500 -0.116 0.000 2.092 45 R HA -0.139 4.201 4.340 0.000 0.000 0.231 45 R C 2.126 178.466 176.300 0.067 0.000 1.119 45 R CA 1.476 57.538 56.100 -0.063 0.000 0.970 45 R CB -0.144 30.170 30.300 0.023 0.000 0.864 45 R HN 0.579 nan 8.270 nan 0.000 0.440 46 E N 0.483 120.722 120.200 0.065 0.000 2.038 46 E HA -0.241 4.109 4.350 0.000 0.000 0.195 46 E C 2.070 178.711 176.600 0.069 0.000 1.000 46 E CA 1.682 58.135 56.400 0.088 0.000 0.803 46 E CB -0.197 29.526 29.700 0.038 0.000 0.750 46 E HN 0.346 nan 8.360 nan 0.000 0.448 47 L N 0.651 121.879 121.223 0.008 0.000 2.046 47 L HA -0.173 4.167 4.340 0.000 0.000 0.208 47 L C 2.663 179.524 176.870 -0.015 0.000 1.077 47 L CA 0.939 55.779 54.840 0.001 0.000 0.747 47 L CB -0.588 41.462 42.059 -0.014 0.000 0.896 47 L HN 0.147 nan 8.230 nan 0.000 0.432 48 A N -0.610 122.157 122.820 -0.088 0.000 1.917 48 A HA -0.257 4.063 4.320 0.000 0.000 0.219 48 A C 2.154 179.655 177.584 -0.139 0.000 1.182 48 A CA 1.680 53.627 52.037 -0.150 0.000 0.633 48 A CB -0.861 17.978 19.000 -0.269 0.000 0.819 48 A HN 0.451 nan 8.150 nan 0.000 0.448 49 H N -0.311 118.739 119.070 -0.032 0.000 2.389 49 H HA -0.039 4.517 4.556 0.000 0.000 0.299 49 H C 1.760 177.081 175.328 -0.010 0.000 1.081 49 H CA 1.520 57.556 56.048 -0.020 0.000 1.345 49 H CB -0.026 29.723 29.762 -0.022 0.000 1.393 49 H HN 0.358 nan 8.280 nan 0.000 0.520 50 K N -0.143 120.321 120.400 0.106 0.000 2.148 50 K HA -0.046 4.274 4.320 0.000 0.000 0.204 50 K C 1.446 178.072 176.600 0.042 0.000 1.050 50 K CA 0.899 57.224 56.287 0.063 0.000 0.942 50 K CB -0.050 32.479 32.500 0.048 0.000 0.724 50 K HN 0.547 nan 8.250 nan 0.000 0.446 51 G N 1.122 109.940 108.800 0.031 0.000 2.159 51 G HA2 -0.277 3.683 3.960 0.000 0.000 0.227 51 G HA3 -0.277 3.683 3.960 0.000 0.000 0.227 51 G C 0.577 175.498 174.900 0.035 0.000 0.986 51 G CA 0.340 45.456 45.100 0.027 0.000 0.651 51 G HN 0.395 nan 8.290 nan 0.000 0.523 52 Q N -0.471 119.353 119.800 0.039 0.000 2.482 52 Q HA 0.280 4.620 4.340 0.000 0.000 0.209 52 Q C 0.769 176.817 176.000 0.080 0.000 0.961 52 Q CA 0.403 56.237 55.803 0.051 0.000 0.945 52 Q CB 0.151 28.916 28.738 0.046 0.000 1.012 52 Q HN 0.590 nan 8.270 nan 0.000 0.515 53 L N 2.310 123.585 121.223 0.088 0.000 2.313 53 L HA 0.387 4.727 4.340 0.000 0.000 0.273 53 L C -2.355 174.602 176.870 0.146 0.000 1.028 53 L CA -2.114 52.827 54.840 0.168 0.000 0.871 53 L CB 0.572 42.724 42.059 0.155 0.000 1.242 53 L HN -0.212 nan 8.230 nan 0.000 0.434 54 P HA 0.061 nan 4.420 nan 0.000 0.265 54 P C 1.038 178.400 177.300 0.102 0.000 1.193 54 P CA 0.597 63.750 63.100 0.088 0.000 0.765 54 P CB 0.938 32.675 31.700 0.063 0.000 0.823 55 G N 1.659 110.502 108.800 0.072 0.000 2.220 55 G HA2 -0.265 3.695 3.960 0.000 0.000 0.269 55 G HA3 -0.265 3.695 3.960 0.000 0.000 0.269 55 G C 0.192 175.136 174.900 0.073 0.000 0.977 55 G CA 0.139 45.277 45.100 0.065 0.000 0.634 55 G HN 0.527 nan 8.290 nan 0.000 0.539 56 V N 2.418 122.391 119.914 0.099 0.000 2.276 56 V HA 0.419 4.539 4.120 0.000 0.000 0.249 56 V C 0.966 177.072 176.094 0.021 0.000 1.160 56 V CA 0.069 62.417 62.300 0.080 0.000 1.042 56 V CB 0.487 32.381 31.823 0.120 0.000 1.224 56 V HN 0.520 nan 8.190 nan 0.000 0.496 57 R N 3.021 123.531 120.500 0.016 0.000 2.596 57 R HA 0.389 4.729 4.340 0.000 0.000 0.267 57 R C 0.261 176.555 176.300 -0.010 0.000 1.026 57 R CA -1.003 55.099 56.100 0.003 0.000 1.087 57 R CB 0.776 31.088 30.300 0.019 0.000 1.132 57 R HN 0.333 nan 8.270 nan 0.000 0.531 58 K N 1.859 122.247 120.400 -0.020 0.000 2.412 58 K HA 0.080 4.400 4.320 0.000 0.000 0.284 58 K C -1.053 175.555 176.600 0.013 0.000 1.046 58 K CA 0.223 56.492 56.287 -0.029 0.000 0.999 58 K CB 0.590 33.071 32.500 -0.031 0.000 0.941 58 K HN 0.658 nan 8.250 nan 0.000 0.474 59 A N 3.512 126.346 122.820 0.024 0.000 2.450 59 A HA 0.353 4.673 4.320 0.000 0.000 0.255 59 A C -0.517 177.072 177.584 0.008 0.000 1.096 59 A CA -0.014 52.089 52.037 0.110 0.000 0.778 59 A CB 0.298 19.419 19.000 0.202 0.000 1.031 59 A HN 0.624 nan 8.150 nan 0.000 0.494 60 S N 1.510 117.275 115.700 0.109 0.000 2.649 60 S HA 0.633 5.103 4.470 0.000 0.000 0.274 60 S C -1.030 173.679 174.600 0.182 0.000 1.176 60 S CA -0.473 57.721 58.200 -0.009 0.000 0.988 60 S CB 0.678 63.876 63.200 -0.003 0.000 1.071 60 S HN 1.226 nan 8.310 nan 0.000 0.478 61 W N 0.000 121.296 121.300 -0.006 0.000 2.388 61 W HA 0.000 4.660 4.660 0.000 0.000 0.303 61 W CA 0.000 57.342 57.345 -0.005 0.000 1.226 61 W CB 0.000 29.457 29.460 -0.006 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535