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 2wh3_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 0.000 177.599 177.584 0.025 0.000 1.274 2 A CA 0.000 52.048 52.037 0.019 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 R N 0.153 120.668 120.500 0.025 0.000 2.128 3 R HA 0.068 4.408 4.340 -0.000 0.000 0.211 3 R C 1.914 178.234 176.300 0.033 0.000 1.067 3 R CA 1.531 57.649 56.100 0.031 0.000 1.010 3 R CB -0.079 30.236 30.300 0.025 0.000 0.922 3 R HN 0.195 nan 8.270 nan 0.000 0.457 4 K N 1.125 121.540 120.400 0.026 0.000 1.973 4 K HA 0.033 4.353 4.320 -0.000 0.000 0.210 4 K C 1.792 178.408 176.600 0.027 0.000 1.045 4 K CA 1.993 58.294 56.287 0.023 0.000 0.937 4 K CB -0.612 31.898 32.500 0.018 0.000 0.721 4 K HN 0.192 nan 8.250 nan 0.000 0.438 5 A N 0.606 123.442 122.820 0.027 0.000 2.076 5 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 5 A C 2.201 179.810 177.584 0.042 0.000 1.160 5 A CA 1.449 53.503 52.037 0.029 0.000 0.653 5 A CB -0.629 18.387 19.000 0.026 0.000 0.801 5 A HN 0.346 nan 8.150 nan 0.000 0.455 6 L N -0.400 120.855 121.223 0.053 0.000 2.049 6 L HA -0.074 4.266 4.340 -0.000 0.000 0.203 6 L C 2.552 179.477 176.870 0.091 0.000 1.074 6 L CA 1.468 56.359 54.840 0.085 0.000 0.749 6 L CB -0.501 41.614 42.059 0.094 0.000 0.907 6 L HN 0.651 nan 8.230 nan 0.000 0.439 7 I N -2.468 118.140 120.570 0.064 0.000 2.700 7 I HA -0.211 3.959 4.170 -0.000 0.000 0.261 7 I C 2.136 178.256 176.117 0.005 0.000 1.219 7 I CA 1.270 62.590 61.300 0.033 0.000 1.463 7 I CB -0.260 37.755 38.000 0.026 0.000 1.092 7 I HN 0.231 nan 8.210 nan 0.000 0.452 8 E N 2.106 122.316 120.200 0.018 0.000 2.112 8 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 8 E C 2.153 178.757 176.600 0.007 0.000 0.979 8 E CA 1.224 57.629 56.400 0.008 0.000 0.814 8 E CB -0.067 29.641 29.700 0.014 0.000 0.762 8 E HN 0.547 nan 8.360 nan 0.000 0.460 9 K N -0.762 119.656 120.400 0.029 0.000 2.418 9 K HA 0.136 4.456 4.320 -0.000 0.000 0.195 9 K C 1.720 178.332 176.600 0.020 0.000 1.035 9 K CA 0.662 56.973 56.287 0.041 0.000 1.003 9 K CB 0.055 32.600 32.500 0.076 0.000 0.793 9 K HN 0.142 nan 8.250 nan 0.000 0.494 10 A N 1.594 124.400 122.820 -0.024 0.000 1.898 10 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 10 A C 1.795 179.237 177.584 -0.237 0.000 1.181 10 A CA 1.224 53.120 52.037 -0.234 0.000 0.620 10 A CB -0.202 18.663 19.000 -0.225 0.000 0.819 10 A HN 0.228 nan 8.150 nan 0.000 0.442 11 K N -0.025 120.304 120.400 -0.119 0.000 1.991 11 K HA -0.111 4.209 4.320 -0.000 0.000 0.212 11 K C 0.384 176.940 176.600 -0.073 0.000 1.049 11 K CA 0.974 57.207 56.287 -0.089 0.000 0.932 11 K CB -0.235 32.235 32.500 -0.049 0.000 0.717 11 K HN 0.355 nan 8.250 nan 0.000 0.441 12 R N 1.648 122.121 120.500 -0.045 0.000 2.549 12 R HA -0.052 4.288 4.340 -0.000 0.000 0.336 12 R C 0.351 176.634 176.300 -0.028 0.000 0.891 12 R CA 0.276 56.361 56.100 -0.026 0.000 1.102 12 R CB 0.007 30.303 30.300 -0.005 0.000 0.899 12 R HN 0.129 nan 8.270 nan 0.000 0.407 13 T N 3.790 118.328 114.554 -0.026 0.000 3.244 13 T HA 0.095 4.445 4.350 -0.000 0.000 0.254 13 T C -1.439 173.265 174.700 0.007 0.000 1.024 13 T CA -0.635 61.455 62.100 -0.016 0.000 0.920 13 T CB -0.086 68.768 68.868 -0.023 0.000 1.042 13 T HN 0.553 nan 8.240 nan 0.000 0.572 14 P HA 0.337 nan 4.420 nan 0.000 0.317 14 P C -0.627 176.680 177.300 0.012 0.000 1.307 14 P CA -0.419 62.680 63.100 -0.002 0.000 0.749 14 P CB 0.606 32.295 31.700 -0.018 0.000 1.377 15 K N -0.481 119.892 120.400 -0.045 0.000 5.778 15 K HA -0.169 4.151 4.320 -0.000 0.000 0.585 15 K C -0.837 175.790 176.600 0.044 0.000 1.547 15 K CA 0.548 56.771 56.287 -0.106 0.000 1.421 15 K CB -1.551 30.938 32.500 -0.019 0.000 1.834 15 K HN 0.536 nan 8.250 nan 0.000 0.313 16 F N 0.315 120.276 119.950 0.018 0.000 2.071 16 F HA -0.268 4.259 4.527 -0.000 0.000 0.401 16 F C 1.570 177.385 175.800 0.024 0.000 1.162 16 F CA 1.436 59.448 58.000 0.019 0.000 1.315 16 F CB -0.633 38.379 39.000 0.021 0.000 2.060 16 F HN 0.610 nan 8.300 nan 0.000 0.735 17 K N 0.250 120.765 120.400 0.191 0.000 2.633 17 K HA 0.083 4.403 4.320 -0.000 0.000 0.193 17 K C 0.981 177.650 176.600 0.115 0.000 1.033 17 K CA 1.367 57.725 56.287 0.118 0.000 0.980 17 K CB -0.018 32.531 32.500 0.081 0.000 0.800 17 K HN 0.490 nan 8.250 nan 0.000 0.493 18 V N 1.051 121.049 119.914 0.140 0.000 2.374 18 V HA -0.057 4.063 4.120 -0.000 0.000 0.241 18 V C 2.227 178.388 176.094 0.112 0.000 1.034 18 V CA 0.976 63.333 62.300 0.095 0.000 1.037 18 V CB -0.449 31.402 31.823 0.047 0.000 0.682 18 V HN 0.302 nan 8.190 nan 0.000 0.463 19 R N 1.133 121.716 120.500 0.138 0.000 2.185 19 R HA -0.067 4.273 4.340 -0.000 0.000 0.247 19 R C 1.247 177.708 176.300 0.268 0.000 1.159 19 R CA 0.921 57.127 56.100 0.175 0.000 0.988 19 R CB -0.617 29.793 30.300 0.184 0.000 0.871 19 R HN 0.483 nan 8.270 nan 0.000 0.458 20 A N 1.758 124.685 122.820 0.179 0.000 2.550 20 A HA 0.002 4.322 4.320 -0.000 0.000 0.263 20 A C -0.276 177.413 177.584 0.174 0.000 1.065 20 A CA 0.382 52.491 52.037 0.120 0.000 0.786 20 A CB -0.631 18.408 19.000 0.066 0.000 0.985 20 A HN 0.367 nan 8.150 nan 0.000 0.518 21 Y N 0.579 120.895 120.300 0.026 0.000 2.662 21 Y HA 0.773 5.323 4.550 -0.000 0.000 0.335 21 Y C 0.695 176.608 175.900 0.022 0.000 1.066 21 Y CA -0.649 57.464 58.100 0.021 0.000 1.116 21 Y CB 0.034 38.504 38.460 0.018 0.000 1.308 21 Y HN 0.475 nan 8.280 nan 0.000 0.502 22 T N 0.517 115.180 114.554 0.181 0.000 3.244 22 T HA 0.331 4.681 4.350 -0.000 0.000 0.422 22 T C -0.521 174.194 174.700 0.024 0.000 1.121 22 T CA 0.292 62.441 62.100 0.082 0.000 1.112 22 T CB -0.150 68.789 68.868 0.119 0.000 1.369 22 T HN 0.831 nan 8.240 nan 0.000 0.513 23 R N -1.204 119.334 120.500 0.064 0.000 8.289 23 R HA 0.027 4.367 4.340 -0.000 0.000 0.251 23 R C -0.880 175.448 176.300 0.046 0.000 0.811 23 R CA -0.122 56.011 56.100 0.055 0.000 2.032 23 R CB -1.056 29.217 30.300 -0.044 0.000 1.143 23 R HN 0.994 nan 8.270 nan 0.000 0.986 24 C N 4.200 123.539 119.300 0.065 0.000 2.665 24 C HA 0.299 4.759 4.460 -0.000 0.000 0.416 24 C C 1.858 176.875 174.990 0.044 0.000 1.305 24 C CA 0.191 59.248 59.018 0.064 0.000 1.903 24 C CB -0.084 27.694 27.740 0.064 0.000 2.704 24 C HN 0.559 nan 8.230 nan 0.000 0.629 25 V N 6.334 126.276 119.914 0.047 0.000 2.426 25 V HA -0.029 4.091 4.120 -0.000 0.000 0.242 25 V C 2.542 178.655 176.094 0.031 0.000 1.036 25 V CA 1.401 63.720 62.300 0.032 0.000 1.044 25 V CB -0.862 30.981 31.823 0.034 0.000 0.688 25 V HN 0.861 nan 8.190 nan 0.000 0.462 26 R N 0.443 120.965 120.500 0.038 0.000 2.096 26 R HA -0.128 4.212 4.340 -0.000 0.000 0.229 26 R C 1.475 177.790 176.300 0.026 0.000 1.134 26 R CA 1.846 57.964 56.100 0.031 0.000 0.917 26 R CB -0.561 29.758 30.300 0.033 0.000 0.832 26 R HN 0.672 nan 8.270 nan 0.000 0.430 27 C N -1.928 117.389 119.300 0.028 0.000 2.347 27 C HA 0.631 5.091 4.460 -0.000 0.000 0.366 27 C C 1.776 176.785 174.990 0.032 0.000 1.241 27 C CA -0.691 58.343 59.018 0.026 0.000 2.360 27 C CB 0.863 28.618 27.740 0.025 0.000 2.290 27 C HN 0.547 nan 8.230 nan 0.000 0.587 28 G N -0.173 108.647 108.800 0.032 0.000 2.920 28 G HA2 0.083 4.043 3.960 -0.000 0.000 0.208 28 G HA3 0.083 4.043 3.960 -0.000 0.000 0.208 28 G C 0.862 175.796 174.900 0.056 0.000 1.159 28 G CA -0.333 44.791 45.100 0.040 0.000 0.784 28 G HN 0.917 nan 8.290 nan 0.000 0.535 29 R N -0.419 120.113 120.500 0.052 0.000 2.829 29 R HA 0.136 4.476 4.340 -0.000 0.000 0.267 29 R C 1.090 177.441 176.300 0.084 0.000 0.985 29 R CA 0.806 56.942 56.100 0.060 0.000 1.128 29 R CB 0.300 30.631 30.300 0.052 0.000 1.010 29 R HN 0.126 nan 8.270 nan 0.000 0.449 30 A N 2.997 125.870 122.820 0.088 0.000 2.263 30 A HA 0.188 4.508 4.320 -0.000 0.000 0.200 30 A C 0.358 177.994 177.584 0.088 0.000 1.428 30 A CA -0.214 51.896 52.037 0.123 0.000 1.050 30 A CB 0.407 19.500 19.000 0.154 0.000 1.226 30 A HN 0.604 nan 8.150 nan 0.000 0.501 31 R N 1.122 121.656 120.500 0.057 0.000 2.410 31 R HA 0.390 4.730 4.340 -0.000 0.000 0.288 31 R C 0.353 176.678 176.300 0.041 0.000 1.051 31 R CA 0.658 56.780 56.100 0.037 0.000 1.021 31 R CB 0.573 30.886 30.300 0.022 0.000 1.032 31 R HN 0.787 nan 8.270 nan 0.000 0.481 32 S N -0.656 115.053 115.700 0.016 0.000 3.706 32 S HA -0.124 4.346 4.470 -0.000 0.000 0.363 32 S C -0.166 174.472 174.600 0.063 0.000 0.999 32 S CA 0.263 58.465 58.200 0.003 0.000 1.143 32 S CB -2.045 61.186 63.200 0.051 0.000 0.902 32 S HN 0.317 nan 8.310 nan 0.000 0.476 33 V N 2.584 122.527 119.914 0.048 0.000 2.299 33 V HA 0.310 4.430 4.120 -0.000 0.000 0.255 33 V C 0.593 176.757 176.094 0.117 0.000 1.100 33 V CA -0.648 61.721 62.300 0.114 0.000 0.938 33 V CB -0.789 31.093 31.823 0.098 0.000 1.139 33 V HN 0.534 nan 8.190 nan 0.000 0.490 34 Y N 3.916 124.256 120.300 0.067 0.000 2.811 34 Y HA -0.025 4.525 4.550 -0.000 0.000 0.334 34 Y C 1.775 177.780 175.900 0.175 0.000 1.247 34 Y CA 0.424 58.595 58.100 0.117 0.000 1.526 34 Y CB 0.342 38.864 38.460 0.103 0.000 1.284 34 Y HN 0.499 nan 8.280 nan 0.000 0.586 35 R N 2.000 122.668 120.500 0.281 0.000 2.073 35 R HA -0.143 4.197 4.340 -0.000 0.000 0.229 35 R C 1.869 178.340 176.300 0.285 0.000 1.120 35 R CA 1.261 57.495 56.100 0.224 0.000 0.967 35 R CB -0.358 30.034 30.300 0.153 0.000 0.862 35 R HN 0.708 nan 8.270 nan 0.000 0.436 36 F N 1.019 121.134 119.950 0.275 0.000 2.025 36 F HA -0.236 4.291 4.527 -0.000 0.000 0.297 36 F C 1.625 177.537 175.800 0.186 0.000 1.132 36 F CA 1.783 59.915 58.000 0.221 0.000 1.191 36 F CB -0.233 38.936 39.000 0.282 0.000 0.963 36 F HN -0.117 nan 8.300 nan 0.000 0.481 37 F N -0.055 120.077 119.950 0.302 0.000 2.710 37 F HA 0.216 4.743 4.527 -0.000 0.000 0.298 37 F C 1.896 177.738 175.800 0.070 0.000 1.137 37 F CA 0.313 58.402 58.000 0.148 0.000 1.444 37 F CB -0.602 38.507 39.000 0.182 0.000 1.111 37 F HN 0.182 nan 8.300 nan 0.000 0.580 38 G N 1.762 110.735 108.800 0.289 0.000 2.225 38 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.267 38 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.267 38 G C -0.179 174.824 174.900 0.171 0.000 1.024 38 G CA 0.141 45.341 45.100 0.167 0.000 0.784 38 G HN 0.327 nan 8.290 nan 0.000 0.507 39 L N -0.974 120.386 121.223 0.228 0.000 2.301 39 L HA 0.719 5.059 4.340 -0.000 0.000 0.264 39 L C 1.316 178.275 176.870 0.149 0.000 1.016 39 L CA -1.047 53.882 54.840 0.148 0.000 0.821 39 L CB 1.884 44.008 42.059 0.109 0.000 1.346 39 L HN 0.460 nan 8.230 nan 0.000 0.429 40 C N -0.279 119.080 119.300 0.099 0.000 2.347 40 C HA 0.453 4.913 4.460 -0.000 0.000 0.366 40 C C 1.713 176.749 174.990 0.077 0.000 1.241 40 C CA -0.737 58.355 59.018 0.124 0.000 2.360 40 C CB 1.101 28.890 27.740 0.082 0.000 2.290 40 C HN 0.999 nan 8.230 nan 0.000 0.587 41 R N 1.010 121.594 120.500 0.139 0.000 2.303 41 R HA 0.012 4.352 4.340 -0.000 0.000 0.225 41 R C 1.035 177.320 176.300 -0.025 0.000 1.114 41 R CA 1.953 58.092 56.100 0.064 0.000 1.007 41 R CB -0.782 29.619 30.300 0.167 0.000 0.861 41 R HN 0.852 nan 8.270 nan 0.000 0.471 42 I N -0.970 119.592 120.570 -0.012 0.000 2.729 42 I HA -0.025 4.145 4.170 -0.000 0.000 0.256 42 I C 0.741 176.830 176.117 -0.047 0.000 1.115 42 I CA 0.095 61.376 61.300 -0.032 0.000 1.446 42 I CB -0.026 37.966 38.000 -0.013 0.000 1.176 42 I HN 0.114 nan 8.210 nan 0.000 0.446 43 C N 2.048 121.330 119.300 -0.030 0.000 2.389 43 C HA 0.200 4.660 4.460 -0.000 0.000 0.416 43 C C 1.676 176.632 174.990 -0.057 0.000 1.304 43 C CA 0.279 59.282 59.018 -0.025 0.000 1.675 43 C CB -1.991 25.753 27.740 0.006 0.000 1.989 43 C HN 0.490 nan 8.230 nan 0.000 0.591 44 L N -0.725 120.428 121.223 -0.116 0.000 2.658 44 L HA 0.271 4.611 4.340 -0.000 0.000 0.222 44 L C 2.386 179.174 176.870 -0.137 0.000 1.033 44 L CA 0.088 54.793 54.840 -0.225 0.000 0.949 44 L CB -0.491 41.290 42.059 -0.463 0.000 1.698 44 L HN 0.143 nan 8.230 nan 0.000 0.498 45 R N 0.297 120.730 120.500 -0.111 0.000 2.148 45 R HA -0.087 4.253 4.340 -0.000 0.000 0.223 45 R C 1.746 178.008 176.300 -0.064 0.000 1.088 45 R CA 1.513 57.585 56.100 -0.048 0.000 0.985 45 R CB 0.084 30.322 30.300 -0.102 0.000 0.880 45 R HN 0.481 nan 8.270 nan 0.000 0.451 46 E N 0.302 120.455 120.200 -0.077 0.000 2.006 46 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 46 E C 2.043 178.656 176.600 0.022 0.000 0.993 46 E CA 1.307 57.670 56.400 -0.062 0.000 0.808 46 E CB -0.092 29.581 29.700 -0.045 0.000 0.764 46 E HN 0.286 nan 8.360 nan 0.000 0.449 47 L N 0.827 122.072 121.223 0.036 0.000 1.994 47 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 47 L C 2.715 179.647 176.870 0.103 0.000 1.071 47 L CA 1.039 55.921 54.840 0.069 0.000 0.745 47 L CB -0.702 41.404 42.059 0.078 0.000 0.892 47 L HN 0.155 nan 8.230 nan 0.000 0.431 48 A N -0.123 122.766 122.820 0.115 0.000 1.896 48 A HA -0.327 3.993 4.320 -0.000 0.000 0.220 48 A C 2.005 179.656 177.584 0.112 0.000 1.206 48 A CA 2.421 54.529 52.037 0.119 0.000 0.647 48 A CB -1.077 17.983 19.000 0.100 0.000 0.828 48 A HN 0.482 nan 8.150 nan 0.000 0.455 49 H N -0.415 118.656 119.070 0.001 0.000 2.422 49 H HA -0.015 4.541 4.556 -0.000 0.000 0.298 49 H C 1.574 176.907 175.328 0.009 0.000 1.098 49 H CA 1.644 57.693 56.048 0.002 0.000 1.315 49 H CB -0.109 29.650 29.762 -0.005 0.000 1.382 49 H HN 0.510 nan 8.280 nan 0.000 0.523 50 K N -0.166 120.314 120.400 0.135 0.000 2.569 50 K HA 0.052 4.372 4.320 -0.000 0.000 0.193 50 K C 1.206 177.840 176.600 0.057 0.000 1.026 50 K CA 0.445 56.779 56.287 0.078 0.000 1.093 50 K CB 0.284 32.823 32.500 0.065 0.000 0.849 50 K HN 0.482 nan 8.250 nan 0.000 0.509 51 G N 1.553 110.385 108.800 0.053 0.000 2.382 51 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.259 51 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.259 51 G C 0.794 175.726 174.900 0.054 0.000 1.009 51 G CA 0.683 45.807 45.100 0.040 0.000 0.625 51 G HN 0.485 nan 8.290 nan 0.000 0.541 52 Q N -0.320 119.517 119.800 0.061 0.000 2.585 52 Q HA 0.063 4.403 4.340 -0.000 0.000 0.219 52 Q C 0.684 176.738 176.000 0.089 0.000 0.984 52 Q CA 0.496 56.338 55.803 0.066 0.000 0.915 52 Q CB -0.152 28.625 28.738 0.064 0.000 0.967 52 Q HN 0.619 nan 8.270 nan 0.000 0.530 53 L N 1.656 122.946 121.223 0.113 0.000 2.277 53 L HA 0.342 4.682 4.340 -0.000 0.000 0.284 53 L C -2.242 174.694 176.870 0.110 0.000 1.028 53 L CA -2.276 52.662 54.840 0.163 0.000 0.835 53 L CB 1.039 43.276 42.059 0.297 0.000 1.215 53 L HN -0.239 nan 8.230 nan 0.000 0.425 54 P HA -0.049 nan 4.420 nan 0.000 0.255 54 P C 1.026 178.350 177.300 0.040 0.000 1.161 54 P CA 0.980 64.104 63.100 0.039 0.000 0.768 54 P CB 0.570 32.281 31.700 0.018 0.000 0.746 55 G N 2.179 110.999 108.800 0.032 0.000 2.302 55 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.263 55 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.263 55 G C 0.320 175.238 174.900 0.031 0.000 0.995 55 G CA 0.131 45.246 45.100 0.024 0.000 0.622 55 G HN 0.538 nan 8.290 nan 0.000 0.538 56 V N 2.223 122.176 119.914 0.064 0.000 2.409 56 V HA 0.395 4.515 4.120 -0.000 0.000 0.270 56 V C 0.894 177.014 176.094 0.043 0.000 1.019 56 V CA 0.650 63.002 62.300 0.086 0.000 1.066 56 V CB 0.730 32.671 31.823 0.196 0.000 1.021 56 V HN 0.563 nan 8.190 nan 0.000 0.476 57 R N 4.155 124.668 120.500 0.022 0.000 2.711 57 R HA 0.367 4.707 4.340 -0.000 0.000 0.284 57 R C -0.024 176.273 176.300 -0.006 0.000 0.968 57 R CA -1.085 55.014 56.100 -0.001 0.000 0.924 57 R CB 1.040 31.342 30.300 0.003 0.000 1.162 57 R HN 0.428 nan 8.270 nan 0.000 0.465 58 K N 2.731 123.107 120.400 -0.040 0.000 2.367 58 K HA -0.012 4.308 4.320 -0.000 0.000 0.275 58 K C -0.721 175.887 176.600 0.014 0.000 1.125 58 K CA 0.408 56.671 56.287 -0.040 0.000 1.133 58 K CB -0.093 32.357 32.500 -0.083 0.000 0.875 58 K HN 0.686 nan 8.250 nan 0.000 0.467 59 A N 3.230 126.083 122.820 0.055 0.000 2.483 59 A HA 0.213 4.533 4.320 -0.000 0.000 0.238 59 A C 0.116 177.771 177.584 0.118 0.000 1.070 59 A CA 0.253 52.373 52.037 0.140 0.000 0.770 59 A CB 0.332 19.472 19.000 0.233 0.000 1.008 59 A HN 0.656 nan 8.150 nan 0.000 0.497 60 S N 1.613 117.429 115.700 0.194 0.000 2.428 60 S HA 0.500 4.970 4.470 -0.000 0.000 0.269 60 S C -1.107 173.608 174.600 0.192 0.000 1.026 60 S CA -0.174 58.071 58.200 0.074 0.000 1.019 60 S CB -0.304 62.907 63.200 0.020 0.000 1.191 60 S HN 1.628 nan 8.310 nan 0.000 0.429 61 W N 0.000 121.296 121.300 -0.007 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 -0.005 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535