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 2wdm_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 0.000 177.601 177.584 0.028 0.000 1.274 2 A CA 0.000 52.050 52.037 0.021 0.000 0.836 2 A CB 0.000 19.012 19.000 0.021 0.000 0.831 3 R N 0.210 120.725 120.500 0.026 0.000 2.009 3 R HA 0.229 4.569 4.340 0.000 0.000 0.206 3 R C 1.884 178.203 176.300 0.032 0.000 1.356 3 R CA 1.102 57.220 56.100 0.031 0.000 1.088 3 R CB -0.246 30.069 30.300 0.024 0.000 0.959 3 R HN 0.173 nan 8.270 nan 0.000 0.469 4 K N 0.774 121.189 120.400 0.024 0.000 2.089 4 K HA -0.137 4.183 4.320 0.000 0.000 0.210 4 K C 1.789 178.403 176.600 0.023 0.000 1.048 4 K CA 2.118 58.417 56.287 0.021 0.000 0.926 4 K CB -0.503 32.006 32.500 0.015 0.000 0.714 4 K HN 0.391 nan 8.250 nan 0.000 0.448 5 A N -0.006 122.829 122.820 0.025 0.000 1.930 5 A HA -0.078 4.242 4.320 0.000 0.000 0.217 5 A C 2.205 179.812 177.584 0.038 0.000 1.175 5 A CA 1.436 53.489 52.037 0.026 0.000 0.627 5 A CB -0.497 18.518 19.000 0.025 0.000 0.815 5 A HN 0.311 nan 8.150 nan 0.000 0.443 6 L N -0.007 121.249 121.223 0.054 0.000 2.179 6 L HA -0.074 4.266 4.340 0.000 0.000 0.208 6 L C 2.494 179.416 176.870 0.087 0.000 1.096 6 L CA 1.152 56.046 54.840 0.091 0.000 0.779 6 L CB -0.453 41.672 42.059 0.110 0.000 0.922 6 L HN 0.651 nan 8.230 nan 0.000 0.443 7 I N -2.830 117.776 120.570 0.060 0.000 2.493 7 I HA -0.197 3.973 4.170 0.000 0.000 0.254 7 I C 2.205 178.330 176.117 0.013 0.000 1.160 7 I CA 1.337 62.663 61.300 0.044 0.000 1.445 7 I CB -0.238 37.784 38.000 0.036 0.000 1.086 7 I HN 0.152 nan 8.210 nan 0.000 0.433 8 E N 1.849 122.056 120.200 0.011 0.000 2.140 8 E HA -0.109 4.241 4.350 0.000 0.000 0.191 8 E C 2.111 178.698 176.600 -0.022 0.000 0.973 8 E CA 0.809 57.206 56.400 -0.006 0.000 0.829 8 E CB -0.006 29.695 29.700 0.000 0.000 0.781 8 E HN 0.433 nan 8.360 nan 0.000 0.466 9 K N -0.389 120.007 120.400 -0.006 0.000 2.439 9 K HA 0.078 4.398 4.320 0.000 0.000 0.197 9 K C 0.764 177.311 176.600 -0.089 0.000 1.041 9 K CA 0.754 57.032 56.287 -0.015 0.000 0.970 9 K CB -0.003 32.521 32.500 0.039 0.000 0.773 9 K HN 0.118 nan 8.250 nan 0.000 0.479 10 A N 0.642 123.370 122.820 -0.153 0.000 2.503 10 A HA 0.107 4.427 4.320 0.000 0.000 0.263 10 A C 0.652 178.088 177.584 -0.247 0.000 1.360 10 A CA -0.027 51.782 52.037 -0.379 0.000 0.969 10 A CB -0.036 18.708 19.000 -0.426 0.000 1.000 10 A HN 0.227 nan 8.150 nan 0.000 0.530 11 K N -0.435 119.874 120.400 -0.152 0.000 2.537 11 K HA 0.119 4.439 4.320 0.000 0.000 0.216 11 K C -0.301 176.246 176.600 -0.088 0.000 1.349 11 K CA -0.196 56.028 56.287 -0.105 0.000 0.841 11 K CB 0.105 32.564 32.500 -0.069 0.000 1.659 11 K HN 0.359 nan 8.250 nan 0.000 0.435 12 R N 2.526 122.984 120.500 -0.071 0.000 2.345 12 R HA 0.133 4.473 4.340 0.000 0.000 0.331 12 R C -0.607 175.652 176.300 -0.069 0.000 1.067 12 R CA 0.352 56.416 56.100 -0.061 0.000 0.962 12 R CB -0.417 29.855 30.300 -0.047 0.000 0.987 12 R HN -0.025 nan 8.270 nan 0.000 0.451 13 T N 5.486 119.997 114.554 -0.072 0.000 3.383 13 T HA 0.155 4.505 4.350 0.000 0.000 0.324 13 T C -1.223 173.424 174.700 -0.088 0.000 1.822 13 T CA -0.994 61.062 62.100 -0.074 0.000 1.424 13 T CB 0.659 69.488 68.868 -0.065 0.000 1.093 13 T HN 0.523 nan 8.240 nan 0.000 0.748 14 P HA 0.011 nan 4.420 nan 0.000 0.225 14 P C 0.311 177.484 177.300 -0.213 0.000 1.148 14 P CA 0.757 63.782 63.100 -0.124 0.000 0.779 14 P CB 0.550 32.189 31.700 -0.102 0.000 0.780 15 K N -0.161 120.081 120.400 -0.262 0.000 2.350 15 K HA 0.315 4.635 4.320 0.000 0.000 0.241 15 K C -0.019 176.341 176.600 -0.400 0.000 0.994 15 K CA -1.338 54.615 56.287 -0.557 0.000 0.839 15 K CB 0.575 32.679 32.500 -0.660 0.000 1.244 15 K HN -0.168 nan 8.250 nan 0.000 0.443 16 F N 2.070 122.027 119.950 0.011 0.000 1.934 16 F HA -0.285 4.242 4.527 0.000 0.000 0.474 16 F C 1.840 177.650 175.800 0.016 0.000 0.816 16 F CA 0.608 58.616 58.000 0.013 0.000 0.999 16 F CB -0.816 38.193 39.000 0.016 0.000 0.776 16 F HN 0.580 nan 8.300 nan 0.000 0.504 17 K N 1.853 122.331 120.400 0.131 0.000 2.107 17 K HA -0.278 4.042 4.320 0.000 0.000 0.211 17 K C 1.721 178.378 176.600 0.096 0.000 1.049 17 K CA 2.357 58.691 56.287 0.079 0.000 0.927 17 K CB -1.001 31.534 32.500 0.060 0.000 0.714 17 K HN 0.589 nan 8.250 nan 0.000 0.452 18 V N -0.239 119.749 119.914 0.124 0.000 2.363 18 V HA -0.332 3.788 4.120 0.000 0.000 0.254 18 V C 2.342 178.511 176.094 0.125 0.000 1.074 18 V CA 2.146 64.511 62.300 0.108 0.000 1.069 18 V CB -0.942 30.941 31.823 0.100 0.000 0.659 18 V HN 0.331 nan 8.190 nan 0.000 0.455 19 R N 1.647 122.239 120.500 0.153 0.000 2.066 19 R HA 0.222 4.562 4.340 0.000 0.000 0.232 19 R C 1.545 177.965 176.300 0.201 0.000 1.131 19 R CA 0.967 57.178 56.100 0.185 0.000 0.955 19 R CB -0.752 29.656 30.300 0.180 0.000 0.851 19 R HN 0.610 nan 8.270 nan 0.000 0.432 20 A N 2.437 125.306 122.820 0.082 0.000 2.547 20 A HA -0.080 4.240 4.320 0.000 0.000 0.269 20 A C -0.372 177.235 177.584 0.040 0.000 1.041 20 A CA 0.576 52.599 52.037 -0.023 0.000 0.855 20 A CB -0.911 18.070 19.000 -0.032 0.000 0.934 20 A HN 0.379 nan 8.150 nan 0.000 0.521 21 Y N 0.921 121.232 120.300 0.019 0.000 2.549 21 Y HA 0.730 5.280 4.550 -0.000 0.000 0.339 21 Y C 0.767 176.678 175.900 0.018 0.000 1.053 21 Y CA -0.714 57.397 58.100 0.018 0.000 1.105 21 Y CB 0.177 38.648 38.460 0.018 0.000 1.258 21 Y HN 0.643 nan 8.280 nan 0.000 0.478 22 T N 0.071 114.746 114.554 0.202 0.000 2.640 22 T HA 0.451 4.801 4.350 0.000 0.000 0.316 22 T C -0.283 174.530 174.700 0.188 0.000 1.036 22 T CA -0.227 61.948 62.100 0.126 0.000 1.009 22 T CB 0.758 69.695 68.868 0.116 0.000 1.017 22 T HN 1.005 nan 8.240 nan 0.000 0.530 23 R N -1.269 119.305 120.500 0.123 0.000 3.513 23 R HA 0.327 4.667 4.340 0.000 0.000 0.243 23 R C -0.967 175.390 176.300 0.095 0.000 1.033 23 R CA -0.433 55.746 56.100 0.131 0.000 1.083 23 R CB 0.269 30.630 30.300 0.102 0.000 1.246 23 R HN 1.100 nan 8.270 nan 0.000 0.526 24 C N 4.130 123.489 119.300 0.098 0.000 2.679 24 C HA 0.315 4.775 4.460 0.000 0.000 0.417 24 C C 2.043 177.075 174.990 0.070 0.000 1.302 24 C CA 0.298 59.372 59.018 0.092 0.000 1.973 24 C CB -0.062 27.730 27.740 0.086 0.000 2.715 24 C HN 0.627 nan 8.230 nan 0.000 0.628 25 V N 4.056 124.011 119.914 0.069 0.000 2.825 25 V HA 0.075 4.195 4.120 0.000 0.000 0.246 25 V C 2.305 178.424 176.094 0.042 0.000 1.068 25 V CA 1.002 63.332 62.300 0.049 0.000 1.088 25 V CB -0.901 30.952 31.823 0.050 0.000 0.733 25 V HN 0.906 nan 8.190 nan 0.000 0.468 26 R N 0.982 121.509 120.500 0.046 0.000 2.062 26 R HA 0.118 4.458 4.340 0.000 0.000 0.226 26 R C 1.005 177.323 176.300 0.030 0.000 1.125 26 R CA 1.452 57.572 56.100 0.034 0.000 0.966 26 R CB -0.172 30.147 30.300 0.030 0.000 0.861 26 R HN 0.731 nan 8.270 nan 0.000 0.433 27 C N -2.166 117.155 119.300 0.036 0.000 2.707 27 C HA 0.687 5.147 4.460 0.000 0.000 0.313 27 C C 1.002 176.018 174.990 0.044 0.000 1.209 27 C CA -1.300 57.738 59.018 0.034 0.000 1.635 27 C CB 1.145 28.902 27.740 0.029 0.000 2.206 27 C HN 0.427 nan 8.230 nan 0.000 0.485 28 G N 1.593 110.418 108.800 0.042 0.000 2.991 28 G HA2 0.327 4.287 3.960 0.000 0.000 0.262 28 G HA3 0.327 4.287 3.960 0.000 0.000 0.262 28 G C 0.206 175.143 174.900 0.061 0.000 0.765 28 G CA 0.070 45.202 45.100 0.054 0.000 2.051 28 G HN 0.762 nan 8.290 nan 0.000 0.602 29 R N 0.370 120.910 120.500 0.067 0.000 2.297 29 R HA 0.600 4.940 4.340 0.000 0.000 0.308 29 R C 0.914 177.268 176.300 0.090 0.000 1.029 29 R CA 0.170 56.310 56.100 0.068 0.000 0.929 29 R CB 1.380 31.721 30.300 0.067 0.000 1.046 29 R HN 0.148 nan 8.270 nan 0.000 0.461 30 A N 4.392 127.256 122.820 0.073 0.000 2.013 30 A HA 0.282 4.602 4.320 0.000 0.000 0.204 30 A C 0.350 177.965 177.584 0.051 0.000 1.262 30 A CA 0.252 52.337 52.037 0.080 0.000 0.800 30 A CB 0.163 19.172 19.000 0.014 0.000 0.909 30 A HN 0.549 nan 8.150 nan 0.000 0.472 31 R N 0.806 121.323 120.500 0.028 0.000 2.500 31 R HA 0.399 4.739 4.340 0.000 0.000 0.277 31 R C 0.009 176.325 176.300 0.026 0.000 1.026 31 R CA 0.486 56.595 56.100 0.014 0.000 1.058 31 R CB 0.663 30.964 30.300 0.002 0.000 1.078 31 R HN 0.653 nan 8.270 nan 0.000 0.509 32 S N -1.081 114.618 115.700 -0.001 0.000 3.527 32 S HA -0.126 4.344 4.470 0.000 0.000 0.409 32 S C -0.350 174.268 174.600 0.030 0.000 0.900 32 S CA -0.082 58.105 58.200 -0.022 0.000 1.320 32 S CB -1.668 61.550 63.200 0.029 0.000 0.915 32 S HN 0.315 nan 8.310 nan 0.000 0.575 33 V N 3.287 123.203 119.914 0.004 0.000 2.293 33 V HA 0.346 4.466 4.120 0.000 0.000 0.275 33 V C 0.001 176.146 176.094 0.085 0.000 1.021 33 V CA -0.779 61.584 62.300 0.104 0.000 0.815 33 V CB 0.432 32.319 31.823 0.106 0.000 1.025 33 V HN 0.622 nan 8.190 nan 0.000 0.448 34 Y N 4.809 125.208 120.300 0.165 0.000 2.650 34 Y HA 0.090 4.640 4.550 0.000 0.000 0.342 34 Y C 1.686 177.716 175.900 0.216 0.000 1.110 34 Y CA -0.289 57.940 58.100 0.215 0.000 1.438 34 Y CB 0.206 38.870 38.460 0.339 0.000 1.181 34 Y HN 0.630 nan 8.280 nan 0.000 0.526 35 R N 1.950 122.588 120.500 0.231 0.000 4.218 35 R HA 0.032 4.372 4.340 0.000 0.000 0.208 35 R C -0.054 176.361 176.300 0.191 0.000 2.100 35 R CA 0.557 56.757 56.100 0.167 0.000 1.727 35 R CB -0.705 29.653 30.300 0.097 0.000 1.186 35 R HN 0.693 nan 8.270 nan 0.000 0.645 36 F N -1.212 118.762 119.950 0.039 0.000 2.839 36 F HA 0.327 4.854 4.527 -0.000 0.000 0.355 36 F C 0.263 175.849 175.800 -0.356 0.000 0.904 36 F CA -0.626 57.260 58.000 -0.190 0.000 1.098 36 F CB 0.793 39.618 39.000 -0.292 0.000 0.982 36 F HN -0.010 nan 8.300 nan 0.000 0.600 37 F N 0.342 120.501 119.950 0.349 0.000 2.728 37 F HA 0.426 4.953 4.527 0.000 0.000 0.314 37 F C 1.943 177.816 175.800 0.122 0.000 1.094 37 F CA 0.512 58.643 58.000 0.219 0.000 1.217 37 F CB 0.348 39.489 39.000 0.233 0.000 1.056 37 F HN 0.052 nan 8.300 nan 0.000 0.577 38 G N 1.300 110.260 108.800 0.266 0.000 2.205 38 G HA2 -0.322 3.638 3.960 0.000 0.000 0.269 38 G HA3 -0.322 3.638 3.960 0.000 0.000 0.269 38 G C 0.451 175.467 174.900 0.193 0.000 0.977 38 G CA 0.918 46.123 45.100 0.174 0.000 0.652 38 G HN 0.322 nan 8.290 nan 0.000 0.539 39 L N -0.888 120.499 121.223 0.273 0.000 2.874 39 L HA 0.809 5.149 4.340 0.000 0.000 0.229 39 L C 1.374 178.386 176.870 0.236 0.000 1.200 39 L CA -0.595 54.367 54.840 0.203 0.000 0.976 39 L CB 1.045 43.192 42.059 0.146 0.000 1.887 39 L HN 0.595 nan 8.230 nan 0.000 0.543 40 C N -2.027 117.380 119.300 0.178 0.000 3.236 40 C HA 0.405 4.865 4.460 0.000 0.000 0.312 40 C C 1.405 176.502 174.990 0.178 0.000 1.374 40 C CA -0.906 58.249 59.018 0.228 0.000 1.455 40 C CB 1.636 29.460 27.740 0.141 0.000 1.834 40 C HN 0.911 nan 8.230 nan 0.000 0.460 41 R N 0.878 121.533 120.500 0.260 0.000 2.226 41 R HA -0.134 4.206 4.340 0.000 0.000 0.246 41 R C 1.041 177.361 176.300 0.034 0.000 1.161 41 R CA 2.469 58.678 56.100 0.181 0.000 0.997 41 R CB -0.588 29.834 30.300 0.202 0.000 0.870 41 R HN 0.848 nan 8.270 nan 0.000 0.465 42 I N 0.303 120.889 120.570 0.025 0.000 2.641 42 I HA -0.151 4.019 4.170 0.000 0.000 0.232 42 I C 2.402 178.487 176.117 -0.054 0.000 1.060 42 I CA 0.453 61.739 61.300 -0.022 0.000 1.417 42 I CB -0.753 37.242 38.000 -0.008 0.000 1.227 42 I HN 0.146 nan 8.210 nan 0.000 0.434 43 C N 1.465 120.749 119.300 -0.027 0.000 2.385 43 C HA -0.199 4.261 4.460 0.000 0.000 0.275 43 C C 2.789 177.730 174.990 -0.081 0.000 1.199 43 C CA 0.977 59.973 59.018 -0.036 0.000 1.782 43 C CB -1.299 26.442 27.740 0.002 0.000 2.068 43 C HN 0.578 nan 8.230 nan 0.000 0.471 44 L N 1.829 122.984 121.223 -0.114 0.000 2.017 44 L HA -0.077 4.263 4.340 0.000 0.000 0.208 44 L C 2.447 179.184 176.870 -0.221 0.000 1.073 44 L CA 2.014 56.705 54.840 -0.249 0.000 0.745 44 L CB -1.175 40.652 42.059 -0.388 0.000 0.894 44 L HN 0.288 nan 8.230 nan 0.000 0.432 45 R N -0.773 119.623 120.500 -0.172 0.000 2.316 45 R HA -0.070 4.270 4.340 0.000 0.000 0.202 45 R C 1.795 177.962 176.300 -0.222 0.000 1.029 45 R CA 0.802 56.813 56.100 -0.149 0.000 1.018 45 R CB 0.064 30.267 30.300 -0.162 0.000 0.888 45 R HN 0.638 nan 8.270 nan 0.000 0.471 46 E N 0.100 120.199 120.200 -0.168 0.000 2.035 46 E HA -0.099 4.251 4.350 0.000 0.000 0.191 46 E C 1.930 178.499 176.600 -0.051 0.000 0.966 46 E CA 0.784 57.100 56.400 -0.140 0.000 0.823 46 E CB -0.098 29.544 29.700 -0.097 0.000 0.791 46 E HN 0.225 nan 8.360 nan 0.000 0.459 47 L N 1.248 122.441 121.223 -0.050 0.000 2.042 47 L HA -0.203 4.137 4.340 0.000 0.000 0.210 47 L C 2.673 179.539 176.870 -0.007 0.000 1.076 47 L CA 1.056 55.882 54.840 -0.023 0.000 0.749 47 L CB -0.675 41.363 42.059 -0.034 0.000 0.893 47 L HN 0.155 nan 8.230 nan 0.000 0.432 48 A N -0.274 122.527 122.820 -0.032 0.000 1.892 48 A HA -0.295 4.025 4.320 0.000 0.000 0.218 48 A C 2.047 179.678 177.584 0.079 0.000 1.188 48 A CA 2.133 54.166 52.037 -0.006 0.000 0.631 48 A CB -0.912 18.067 19.000 -0.035 0.000 0.822 48 A HN 0.428 nan 8.150 nan 0.000 0.447 49 H N 0.012 119.045 119.070 -0.063 0.000 2.422 49 H HA -0.054 4.502 4.556 -0.000 0.000 0.298 49 H C 1.976 177.285 175.328 -0.031 0.000 1.098 49 H CA 1.681 57.703 56.048 -0.043 0.000 1.315 49 H CB -0.051 29.687 29.762 -0.040 0.000 1.382 49 H HN 0.576 nan 8.280 nan 0.000 0.523 50 K N -1.569 118.886 120.400 0.092 0.000 2.004 50 K HA 0.151 4.471 4.320 0.000 0.000 0.217 50 K C 1.453 178.066 176.600 0.021 0.000 1.026 50 K CA 1.239 57.552 56.287 0.043 0.000 0.979 50 K CB -0.031 32.488 32.500 0.031 0.000 0.818 50 K HN 0.374 nan 8.250 nan 0.000 0.447 51 G N -0.546 108.265 108.800 0.019 0.000 4.554 51 G HA2 -0.075 3.885 3.960 0.000 0.000 0.210 51 G HA3 -0.075 3.885 3.960 0.000 0.000 0.210 51 G C 0.339 175.254 174.900 0.024 0.000 0.674 51 G CA -0.393 44.717 45.100 0.016 0.000 0.801 51 G HN 0.168 nan 8.290 nan 0.000 0.555 52 Q N 0.255 120.069 119.800 0.024 0.000 2.594 52 Q HA 0.190 4.530 4.340 0.000 0.000 0.219 52 Q C -0.028 176.001 176.000 0.049 0.000 0.980 52 Q CA 0.573 56.395 55.803 0.032 0.000 0.962 52 Q CB -0.077 28.677 28.738 0.026 0.000 0.987 52 Q HN 0.392 nan 8.270 nan 0.000 0.553 53 L N 1.369 122.622 121.223 0.050 0.000 2.388 53 L HA 0.399 4.739 4.340 0.000 0.000 0.267 53 L C -2.384 174.557 176.870 0.119 0.000 0.995 53 L CA -2.237 52.658 54.840 0.093 0.000 0.864 53 L CB 1.392 43.461 42.059 0.016 0.000 1.216 53 L HN -0.196 nan 8.230 nan 0.000 0.430 54 P HA 0.046 nan 4.420 nan 0.000 0.264 54 P C 0.915 178.306 177.300 0.151 0.000 1.183 54 P CA 1.011 64.188 63.100 0.129 0.000 0.763 54 P CB 0.951 32.727 31.700 0.127 0.000 0.807 55 G N 2.100 110.962 108.800 0.103 0.000 4.754 55 G HA2 -0.336 3.624 3.960 0.000 0.000 0.222 55 G HA3 -0.336 3.624 3.960 0.000 0.000 0.222 55 G C 0.125 175.071 174.900 0.077 0.000 1.377 55 G CA 0.071 45.226 45.100 0.093 0.000 0.942 55 G HN 0.600 nan 8.290 nan 0.000 0.671 56 V N 2.984 122.959 119.914 0.102 0.000 3.102 56 V HA 0.078 4.198 4.120 0.000 0.000 0.285 56 V C 0.955 177.059 176.094 0.017 0.000 1.168 56 V CA 2.054 64.384 62.300 0.050 0.000 1.284 56 V CB -0.308 31.525 31.823 0.016 0.000 0.783 56 V HN 0.852 nan 8.190 nan 0.000 0.425 57 R N 4.613 125.119 120.500 0.009 0.000 2.837 57 R HA 0.359 4.699 4.340 0.000 0.000 0.271 57 R C -0.127 176.162 176.300 -0.017 0.000 0.993 57 R CA -1.201 54.897 56.100 -0.004 0.000 0.931 57 R CB 1.108 31.415 30.300 0.011 0.000 1.206 57 R HN 0.440 nan 8.270 nan 0.000 0.474 58 K N 2.612 122.987 120.400 -0.042 0.000 2.160 58 K HA 0.047 4.367 4.320 0.000 0.000 0.263 58 K C -0.511 176.077 176.600 -0.021 0.000 1.120 58 K CA 0.323 56.575 56.287 -0.060 0.000 1.115 58 K CB -0.479 31.966 32.500 -0.091 0.000 0.971 58 K HN 0.675 nan 8.250 nan 0.000 0.400 59 A N 2.490 125.313 122.820 0.006 0.000 2.615 59 A HA 0.027 4.347 4.320 0.000 0.000 0.230 59 A C 0.281 177.880 177.584 0.024 0.000 1.062 59 A CA 0.721 52.795 52.037 0.061 0.000 0.758 59 A CB 0.174 19.236 19.000 0.103 0.000 0.995 59 A HN 0.651 nan 8.150 nan 0.000 0.511 60 S N 0.910 116.665 115.700 0.092 0.000 2.467 60 S HA 0.461 4.931 4.470 0.000 0.000 0.320 60 S C -1.097 173.601 174.600 0.164 0.000 0.940 60 S CA 0.099 58.311 58.200 0.020 0.000 0.896 60 S CB -0.436 62.763 63.200 -0.002 0.000 1.172 60 S HN 1.857 nan 8.310 nan 0.000 0.450 61 W N 0.000 121.295 121.300 -0.009 0.000 2.388 61 W HA 0.000 4.660 4.660 0.000 0.000 0.303 61 W CA 0.000 57.341 57.345 -0.006 0.000 1.226 61 W CB 0.000 29.457 29.460 -0.005 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535