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 2xg1_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 0.000 177.600 177.584 0.027 0.000 1.274 2 A CA 0.000 52.049 52.037 0.019 0.000 0.836 2 A CB 0.000 19.009 19.000 0.014 0.000 0.831 3 R N -0.136 120.382 120.500 0.030 0.000 2.650 3 R HA 0.146 4.486 4.340 -0.000 0.000 0.212 3 R C 1.578 177.903 176.300 0.042 0.000 0.904 3 R CA 0.792 56.915 56.100 0.039 0.000 1.021 3 R CB 0.072 30.391 30.300 0.032 0.000 1.519 3 R HN 0.306 nan 8.270 nan 0.000 0.639 4 K N 1.393 121.812 120.400 0.032 0.000 2.001 4 K HA 0.119 4.439 4.320 -0.000 0.000 0.208 4 K C 1.449 178.069 176.600 0.033 0.000 1.048 4 K CA 1.951 58.256 56.287 0.029 0.000 0.932 4 K CB -0.354 32.159 32.500 0.022 0.000 0.715 4 K HN 0.193 nan 8.250 nan 0.000 0.437 5 A N 0.165 123.006 122.820 0.034 0.000 2.255 5 A HA 0.093 4.413 4.320 -0.000 0.000 0.206 5 A C 1.717 179.333 177.584 0.053 0.000 1.193 5 A CA 0.560 52.619 52.037 0.037 0.000 0.794 5 A CB -0.494 18.526 19.000 0.032 0.000 0.794 5 A HN 0.349 nan 8.150 nan 0.000 0.481 6 L N -0.806 120.457 121.223 0.068 0.000 2.537 6 L HA 0.161 4.501 4.340 -0.000 0.000 0.224 6 L C 2.093 179.023 176.870 0.100 0.000 1.065 6 L CA 0.476 55.384 54.840 0.112 0.000 0.860 6 L CB -0.006 42.135 42.059 0.136 0.000 1.086 6 L HN 0.623 nan 8.230 nan 0.000 0.482 7 I N -3.200 117.407 120.570 0.061 0.000 3.111 7 I HA -0.044 4.126 4.170 -0.000 0.000 0.272 7 I C 1.318 177.439 176.117 0.007 0.000 1.268 7 I CA 0.821 62.138 61.300 0.028 0.000 1.467 7 I CB -0.174 37.843 38.000 0.028 0.000 1.087 7 I HN 0.125 nan 8.210 nan 0.000 0.467 8 E N 1.677 121.889 120.200 0.020 0.000 2.474 8 E HA 0.040 4.390 4.350 -0.000 0.000 0.195 8 E C 1.269 177.877 176.600 0.012 0.000 1.039 8 E CA 0.206 56.613 56.400 0.011 0.000 0.881 8 E CB 0.588 30.298 29.700 0.017 0.000 0.970 8 E HN 0.587 nan 8.360 nan 0.000 0.486 9 K N -0.145 120.268 120.400 0.022 0.000 2.412 9 K HA 0.242 4.562 4.320 -0.000 0.000 0.202 9 K C 1.336 177.922 176.600 -0.023 0.000 1.102 9 K CA 0.502 56.810 56.287 0.036 0.000 1.027 9 K CB 0.610 33.172 32.500 0.104 0.000 0.931 9 K HN 0.004 nan 8.250 nan 0.000 0.557 10 A N 0.273 123.019 122.820 -0.123 0.000 2.192 10 A HA 0.145 4.465 4.320 -0.000 0.000 0.208 10 A C 1.666 179.146 177.584 -0.173 0.000 1.220 10 A CA -0.024 51.836 52.037 -0.294 0.000 0.900 10 A CB 0.142 18.745 19.000 -0.662 0.000 0.937 10 A HN -0.040 nan 8.150 nan 0.000 0.487 11 K N 1.010 121.349 120.400 -0.103 0.000 2.217 11 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 11 K C 0.636 177.207 176.600 -0.049 0.000 1.051 11 K CA 0.926 57.174 56.287 -0.065 0.000 0.952 11 K CB -0.057 32.419 32.500 -0.039 0.000 0.736 11 K HN 0.688 nan 8.250 nan 0.000 0.453 12 R N 0.407 120.881 120.500 -0.043 0.000 2.983 12 R HA 0.234 4.574 4.340 -0.000 0.000 0.300 12 R C -0.761 175.523 176.300 -0.028 0.000 1.367 12 R CA -0.247 55.835 56.100 -0.029 0.000 1.564 12 R CB -0.430 29.859 30.300 -0.018 0.000 1.314 12 R HN -0.298 nan 8.270 nan 0.000 0.622 13 T N 4.338 118.871 114.554 -0.036 0.000 2.328 13 T HA -0.056 4.294 4.350 -0.000 0.000 0.214 13 T C -1.403 173.290 174.700 -0.012 0.000 1.138 13 T CA -0.012 62.075 62.100 -0.023 0.000 2.037 13 T CB -0.160 68.696 68.868 -0.020 0.000 1.069 13 T HN 0.501 nan 8.240 nan 0.000 0.439 14 P HA 0.247 nan 4.420 nan 0.000 0.341 14 P C -0.286 176.992 177.300 -0.038 0.000 1.332 14 P CA -0.762 62.331 63.100 -0.012 0.000 0.769 14 P CB 0.675 32.384 31.700 0.014 0.000 1.726 15 K N -0.270 120.071 120.400 -0.098 0.000 2.513 15 K HA 0.042 4.362 4.320 -0.000 0.000 0.275 15 K C -0.227 176.247 176.600 -0.210 0.000 1.025 15 K CA 0.917 57.001 56.287 -0.339 0.000 1.125 15 K CB -0.974 31.286 32.500 -0.400 0.000 0.843 15 K HN 0.245 nan 8.250 nan 0.000 0.486 16 F N -0.943 119.017 119.950 0.016 0.000 2.183 16 F HA -0.345 4.182 4.527 -0.000 0.000 0.318 16 F C 1.320 177.132 175.800 0.019 0.000 0.914 16 F CA 0.869 58.879 58.000 0.018 0.000 0.912 16 F CB -0.589 38.424 39.000 0.022 0.000 4.135 16 F HN 0.687 nan 8.300 nan 0.000 0.137 17 K N -0.188 120.347 120.400 0.227 0.000 2.225 17 K HA 0.334 4.654 4.320 -0.000 0.000 0.204 17 K C 1.633 178.308 176.600 0.124 0.000 1.047 17 K CA 0.864 57.227 56.287 0.127 0.000 0.970 17 K CB -0.558 31.994 32.500 0.088 0.000 0.939 17 K HN 0.651 nan 8.250 nan 0.000 0.472 18 V N 0.545 120.533 119.914 0.124 0.000 2.592 18 V HA -0.234 3.886 4.120 -0.000 0.000 0.262 18 V C 1.428 177.605 176.094 0.138 0.000 1.108 18 V CA 1.651 64.010 62.300 0.099 0.000 1.121 18 V CB -1.090 30.767 31.823 0.056 0.000 0.689 18 V HN 0.270 nan 8.190 nan 0.000 0.479 19 R N 0.913 121.516 120.500 0.172 0.000 2.788 19 R HA 0.532 4.872 4.340 -0.000 0.000 0.264 19 R C 1.062 177.484 176.300 0.203 0.000 1.267 19 R CA 0.536 56.777 56.100 0.235 0.000 1.213 19 R CB -0.040 30.396 30.300 0.228 0.000 1.256 19 R HN 0.618 nan 8.270 nan 0.000 0.556 20 A N 0.792 123.681 122.820 0.115 0.000 2.713 20 A HA 0.125 4.445 4.320 -0.000 0.000 0.296 20 A C -0.083 177.430 177.584 -0.118 0.000 1.255 20 A CA -0.753 51.250 52.037 -0.056 0.000 0.955 20 A CB -0.232 18.754 19.000 -0.023 0.000 1.149 20 A HN 0.425 nan 8.150 nan 0.000 0.538 21 Y N 0.073 120.390 120.300 0.029 0.000 3.073 21 Y HA 0.196 4.746 4.550 -0.000 0.000 0.344 21 Y C 1.024 176.940 175.900 0.026 0.000 1.277 21 Y CA -0.198 57.916 58.100 0.023 0.000 1.534 21 Y CB -1.192 37.279 38.460 0.018 0.000 1.273 21 Y HN 0.342 nan 8.280 nan 0.000 0.633 22 T N 0.390 114.993 114.554 0.083 0.000 2.560 22 T HA 0.268 4.618 4.350 -0.000 0.000 0.354 22 T C -0.094 174.610 174.700 0.008 0.000 1.051 22 T CA 0.188 62.303 62.100 0.025 0.000 1.032 22 T CB 0.398 69.308 68.868 0.071 0.000 1.057 22 T HN 0.986 nan 8.240 nan 0.000 0.529 23 R N -1.027 119.486 120.500 0.022 0.000 2.868 23 R HA 0.331 4.671 4.340 -0.000 0.000 0.262 23 R C -0.811 175.520 176.300 0.052 0.000 1.163 23 R CA -0.400 55.720 56.100 0.033 0.000 1.105 23 R CB 0.363 30.641 30.300 -0.038 0.000 1.270 23 R HN 1.087 nan 8.270 nan 0.000 0.437 24 C N 3.996 123.340 119.300 0.073 0.000 2.634 24 C HA 0.178 4.638 4.460 -0.000 0.000 0.417 24 C C 1.698 176.724 174.990 0.061 0.000 1.334 24 C CA -0.076 58.991 59.018 0.082 0.000 1.829 24 C CB -0.090 27.699 27.740 0.082 0.000 2.665 24 C HN 0.674 nan 8.230 nan 0.000 0.614 25 V N 6.397 126.350 119.914 0.064 0.000 2.788 25 V HA -0.029 4.091 4.120 -0.000 0.000 0.251 25 V C 2.383 178.503 176.094 0.043 0.000 1.068 25 V CA 1.516 63.844 62.300 0.046 0.000 1.090 25 V CB -0.846 31.006 31.823 0.048 0.000 0.710 25 V HN 0.843 nan 8.190 nan 0.000 0.467 26 R N 0.350 120.880 120.500 0.050 0.000 2.041 26 R HA -0.048 4.292 4.340 -0.000 0.000 0.221 26 R C 2.542 178.864 176.300 0.037 0.000 1.196 26 R CA 1.659 57.784 56.100 0.042 0.000 0.969 26 R CB -0.802 29.526 30.300 0.045 0.000 0.858 26 R HN 0.658 nan 8.270 nan 0.000 0.444 27 C N -1.776 117.549 119.300 0.041 0.000 2.541 27 C HA 0.355 4.815 4.460 -0.000 0.000 0.282 27 C C 1.801 176.815 174.990 0.040 0.000 1.263 27 C CA 0.699 59.739 59.018 0.037 0.000 1.709 27 C CB -0.701 27.062 27.740 0.038 0.000 2.097 27 C HN 0.720 nan 8.230 nan 0.000 0.480 28 G N -0.219 108.610 108.800 0.049 0.000 2.276 28 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.177 28 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.177 28 G C 0.042 174.983 174.900 0.069 0.000 1.017 28 G CA -0.049 45.084 45.100 0.054 0.000 0.750 28 G HN 0.634 nan 8.290 nan 0.000 0.506 29 R N 0.328 120.869 120.500 0.067 0.000 2.924 29 R HA 0.530 4.869 4.340 -0.000 0.000 0.272 29 R C 1.583 177.942 176.300 0.098 0.000 1.012 29 R CA 1.508 57.650 56.100 0.071 0.000 1.171 29 R CB 0.419 30.757 30.300 0.064 0.000 1.086 29 R HN 0.643 nan 8.270 nan 0.000 0.489 30 A N 1.379 124.256 122.820 0.096 0.000 2.141 30 A HA 0.292 4.612 4.320 -0.000 0.000 0.201 30 A C -0.002 177.638 177.584 0.093 0.000 1.344 30 A CA 0.143 52.263 52.037 0.139 0.000 0.971 30 A CB 0.326 19.390 19.000 0.107 0.000 1.035 30 A HN 0.485 nan 8.150 nan 0.000 0.480 31 R N -0.876 119.653 120.500 0.048 0.000 2.778 31 R HA 0.538 4.878 4.340 -0.000 0.000 0.277 31 R C -0.067 176.235 176.300 0.004 0.000 0.977 31 R CA 0.068 56.178 56.100 0.017 0.000 0.950 31 R CB 1.344 31.644 30.300 0.001 0.000 1.165 31 R HN 0.251 nan 8.270 nan 0.000 0.474 32 S N 0.071 115.745 115.700 -0.043 0.000 3.698 32 S HA -0.131 4.339 4.470 -0.000 0.000 0.338 32 S C -0.405 174.172 174.600 -0.039 0.000 1.089 32 S CA 0.653 58.799 58.200 -0.090 0.000 0.991 32 S CB -0.964 62.218 63.200 -0.030 0.000 0.909 32 S HN 0.521 nan 8.310 nan 0.000 0.485 33 V N 0.859 120.764 119.914 -0.015 0.000 2.305 33 V HA 0.688 4.808 4.120 -0.000 0.000 0.275 33 V C 0.472 176.645 176.094 0.131 0.000 1.020 33 V CA -1.180 61.188 62.300 0.114 0.000 0.811 33 V CB -0.181 31.708 31.823 0.110 0.000 1.031 33 V HN 0.312 nan 8.190 nan 0.000 0.439 34 Y N 3.897 124.261 120.300 0.106 0.000 2.151 34 Y HA 0.167 4.717 4.550 -0.000 0.000 0.367 34 Y C 1.936 177.929 175.900 0.155 0.000 1.247 34 Y CA 0.731 58.918 58.100 0.145 0.000 1.655 34 Y CB 0.326 38.911 38.460 0.208 0.000 1.401 34 Y HN 0.747 nan 8.280 nan 0.000 0.725 35 R N -1.465 119.256 120.500 0.368 0.000 2.435 35 R HA 0.121 4.461 4.340 -0.000 0.000 0.221 35 R C 1.497 177.935 176.300 0.230 0.000 0.885 35 R CA 0.153 56.391 56.100 0.230 0.000 1.018 35 R CB -0.512 29.883 30.300 0.157 0.000 1.259 35 R HN 0.538 nan 8.270 nan 0.000 0.597 36 F N 0.585 120.647 119.950 0.187 0.000 2.407 36 F HA 0.226 4.753 4.527 -0.000 0.000 0.299 36 F C 0.835 176.621 175.800 -0.024 0.000 1.097 36 F CA 0.930 58.978 58.000 0.081 0.000 1.422 36 F CB 0.275 39.347 39.000 0.120 0.000 1.067 36 F HN -0.061 nan 8.300 nan 0.000 0.539 37 F N -0.909 119.190 119.950 0.248 0.000 2.752 37 F HA 0.307 4.834 4.527 -0.000 0.000 0.310 37 F C 1.875 177.726 175.800 0.085 0.000 1.097 37 F CA 0.677 58.756 58.000 0.131 0.000 1.238 37 F CB 0.370 39.408 39.000 0.064 0.000 1.061 37 F HN -0.062 nan 8.300 nan 0.000 0.591 38 G N 1.591 110.556 108.800 0.274 0.000 2.168 38 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.263 38 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.263 38 G C 0.082 175.095 174.900 0.188 0.000 0.977 38 G CA 0.530 45.736 45.100 0.176 0.000 0.659 38 G HN 0.282 nan 8.290 nan 0.000 0.533 39 L N -0.451 120.926 121.223 0.257 0.000 2.279 39 L HA 0.658 4.998 4.340 -0.000 0.000 0.262 39 L C 1.666 178.681 176.870 0.243 0.000 1.019 39 L CA -0.959 54.002 54.840 0.200 0.000 0.823 39 L CB 1.632 43.785 42.059 0.158 0.000 1.358 39 L HN 0.446 nan 8.230 nan 0.000 0.432 40 C N -0.647 118.756 119.300 0.172 0.000 2.480 40 C HA 0.349 4.809 4.460 -0.000 0.000 0.344 40 C C 1.705 176.815 174.990 0.199 0.000 1.380 40 C CA -0.585 58.537 59.018 0.173 0.000 2.386 40 C CB 0.345 28.147 27.740 0.103 0.000 2.210 40 C HN 0.999 nan 8.230 nan 0.000 0.640 41 R N 0.352 120.966 120.500 0.189 0.000 2.236 41 R HA 0.095 4.435 4.340 -0.000 0.000 0.208 41 R C 1.284 177.632 176.300 0.080 0.000 1.036 41 R CA 1.396 57.608 56.100 0.186 0.000 1.001 41 R CB -0.474 29.920 30.300 0.158 0.000 0.896 41 R HN 0.692 nan 8.270 nan 0.000 0.464 42 I N 0.477 121.084 120.570 0.060 0.000 2.272 42 I HA -0.127 4.043 4.170 -0.000 0.000 0.235 42 I C 2.082 178.210 176.117 0.017 0.000 1.071 42 I CA 0.512 61.831 61.300 0.031 0.000 1.374 42 I CB -1.402 36.614 38.000 0.027 0.000 1.121 42 I HN 0.214 nan 8.210 nan 0.000 0.420 43 C N 1.785 121.101 119.300 0.027 0.000 2.403 43 C HA -0.157 4.303 4.460 -0.000 0.000 0.279 43 C C 2.769 177.764 174.990 0.008 0.000 1.269 43 C CA 0.940 59.972 59.018 0.023 0.000 1.774 43 C CB -1.435 26.329 27.740 0.041 0.000 1.993 43 C HN 0.628 nan 8.230 nan 0.000 0.496 44 L N 0.371 121.581 121.223 -0.022 0.000 2.376 44 L HA 0.081 4.421 4.340 -0.000 0.000 0.219 44 L C 2.207 179.020 176.870 -0.094 0.000 1.133 44 L CA 1.506 56.277 54.840 -0.115 0.000 0.816 44 L CB -0.942 40.929 42.059 -0.314 0.000 0.933 44 L HN 0.168 nan 8.230 nan 0.000 0.449 45 R N 0.388 120.872 120.500 -0.028 0.000 2.064 45 R HA -0.100 4.240 4.340 -0.000 0.000 0.228 45 R C 2.214 178.581 176.300 0.112 0.000 1.144 45 R CA 1.775 57.901 56.100 0.044 0.000 0.932 45 R CB -0.311 30.001 30.300 0.020 0.000 0.833 45 R HN 0.390 nan 8.270 nan 0.000 0.429 46 E N 0.963 121.163 120.200 -0.000 0.000 2.097 46 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 46 E C 1.978 178.624 176.600 0.077 0.000 1.000 46 E CA 1.230 57.612 56.400 -0.030 0.000 0.804 46 E CB -0.369 29.308 29.700 -0.038 0.000 0.740 46 E HN 0.280 nan 8.360 nan 0.000 0.454 47 L N 0.350 121.614 121.223 0.068 0.000 1.970 47 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 47 L C 2.446 179.374 176.870 0.097 0.000 1.071 47 L CA 1.262 56.148 54.840 0.075 0.000 0.751 47 L CB -0.797 41.300 42.059 0.063 0.000 0.889 47 L HN 0.178 nan 8.230 nan 0.000 0.432 48 A N -0.766 122.101 122.820 0.078 0.000 2.204 48 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 48 A C 1.787 179.362 177.584 -0.015 0.000 1.165 48 A CA 1.974 54.022 52.037 0.019 0.000 0.671 48 A CB -0.821 18.145 19.000 -0.057 0.000 0.792 48 A HN 0.538 nan 8.150 nan 0.000 0.473 49 H N -0.963 118.102 119.070 -0.008 0.000 2.476 49 H HA 0.145 4.701 4.556 -0.000 0.000 0.292 49 H C 1.899 177.231 175.328 0.007 0.000 1.019 49 H CA 1.328 57.375 56.048 -0.001 0.000 1.330 49 H CB 0.084 29.843 29.762 -0.004 0.000 1.451 49 H HN 0.512 nan 8.280 nan 0.000 0.535 50 K N -0.386 120.095 120.400 0.135 0.000 2.288 50 K HA 0.098 4.418 4.320 -0.000 0.000 0.201 50 K C 1.096 177.731 176.600 0.057 0.000 1.048 50 K CA 0.876 57.211 56.287 0.079 0.000 0.956 50 K CB 0.419 32.958 32.500 0.064 0.000 0.746 50 K HN 0.407 nan 8.250 nan 0.000 0.461 51 G N 1.301 110.135 108.800 0.056 0.000 2.176 51 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.232 51 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.232 51 G C 0.399 175.332 174.900 0.056 0.000 0.986 51 G CA 0.004 45.131 45.100 0.044 0.000 0.643 51 G HN 0.351 nan 8.290 nan 0.000 0.522 52 Q N -0.177 119.662 119.800 0.064 0.000 2.425 52 Q HA 0.344 4.684 4.340 -0.000 0.000 0.213 52 Q C 0.289 176.350 176.000 0.102 0.000 0.950 52 Q CA 0.503 56.348 55.803 0.070 0.000 0.979 52 Q CB -0.109 28.667 28.738 0.063 0.000 0.997 52 Q HN 0.578 nan 8.270 nan 0.000 0.509 53 L N 0.901 122.197 121.223 0.120 0.000 2.514 53 L HA 0.360 4.700 4.340 -0.000 0.000 0.257 53 L C -2.458 174.505 176.870 0.155 0.000 1.101 53 L CA -1.968 52.996 54.840 0.205 0.000 0.911 53 L CB 1.387 43.625 42.059 0.298 0.000 1.162 53 L HN -0.118 nan 8.230 nan 0.000 0.477 54 P HA -0.019 nan 4.420 nan 0.000 0.264 54 P C 0.929 178.275 177.300 0.077 0.000 1.173 54 P CA 0.889 64.027 63.100 0.064 0.000 0.761 54 P CB 0.578 32.297 31.700 0.032 0.000 0.794 55 G N 1.143 109.976 108.800 0.055 0.000 2.249 55 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.273 55 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.273 55 G C -0.164 174.775 174.900 0.066 0.000 1.036 55 G CA -0.092 45.039 45.100 0.051 0.000 0.824 55 G HN 0.517 nan 8.290 nan 0.000 0.504 56 V N 0.293 120.246 119.914 0.065 0.000 2.443 56 V HA 0.706 4.826 4.120 -0.000 0.000 0.293 56 V C 0.378 176.475 176.094 0.006 0.000 1.021 56 V CA -0.751 61.579 62.300 0.051 0.000 0.848 56 V CB 1.640 33.512 31.823 0.082 0.000 0.998 56 V HN 0.572 nan 8.190 nan 0.000 0.424 57 R N 2.804 123.301 120.500 -0.005 0.000 2.888 57 R HA 0.505 4.845 4.340 -0.000 0.000 0.266 57 R C -0.362 175.921 176.300 -0.029 0.000 1.020 57 R CA -1.036 55.052 56.100 -0.021 0.000 0.963 57 R CB 1.431 31.730 30.300 -0.002 0.000 1.197 57 R HN 0.438 nan 8.270 nan 0.000 0.481 58 K N 2.411 122.783 120.400 -0.046 0.000 2.165 58 K HA 0.115 4.435 4.320 -0.000 0.000 0.270 58 K C -0.847 175.768 176.600 0.024 0.000 1.091 58 K CA 0.200 56.464 56.287 -0.039 0.000 1.019 58 K CB -0.308 32.156 32.500 -0.060 0.000 1.101 58 K HN 0.656 nan 8.250 nan 0.000 0.397 59 A N 3.140 126.005 122.820 0.075 0.000 2.555 59 A HA 0.135 4.455 4.320 -0.000 0.000 0.233 59 A C -0.103 177.594 177.584 0.187 0.000 1.060 59 A CA 0.499 52.652 52.037 0.192 0.000 0.759 59 A CB 0.003 19.197 19.000 0.324 0.000 0.995 59 A HN 0.780 nan 8.150 nan 0.000 0.506 60 S N 0.763 116.620 115.700 0.261 0.000 2.325 60 S HA 0.461 4.931 4.470 -0.000 0.000 0.228 60 S C -0.868 173.838 174.600 0.177 0.000 0.942 60 S CA -0.480 57.770 58.200 0.083 0.000 1.070 60 S CB -0.768 62.437 63.200 0.009 0.000 1.232 60 S HN 1.551 nan 8.310 nan 0.000 0.405 61 W N 0.000 121.294 121.300 -0.011 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.340 57.345 -0.009 0.000 1.226 61 W CB 0.000 29.455 29.460 -0.009 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535