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 1n33_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 0.000 177.604 177.584 0.033 0.000 1.274 2 A CA 0.000 52.059 52.037 0.037 0.000 0.836 2 A CB 0.000 19.033 19.000 0.055 0.000 0.831 3 R N -0.808 119.712 120.500 0.035 0.000 2.954 3 R HA 0.265 4.605 4.340 -0.000 0.000 0.276 3 R C 0.746 177.065 176.300 0.033 0.000 1.218 3 R CA 0.130 56.248 56.100 0.030 0.000 1.149 3 R CB 0.051 30.368 30.300 0.029 0.000 1.112 3 R HN 0.637 nan 8.270 nan 0.000 0.577 4 K N 0.532 120.949 120.400 0.027 0.000 2.141 4 K HA 0.089 4.409 4.320 -0.000 0.000 0.202 4 K C 1.883 178.500 176.600 0.029 0.000 1.045 4 K CA 1.348 57.650 56.287 0.025 0.000 0.971 4 K CB -0.415 32.096 32.500 0.018 0.000 0.795 4 K HN 0.576 nan 8.250 nan 0.000 0.459 5 A N 1.292 124.129 122.820 0.029 0.000 1.884 5 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 5 A C 1.530 179.141 177.584 0.046 0.000 1.197 5 A CA 1.659 53.715 52.037 0.032 0.000 0.637 5 A CB -1.079 17.940 19.000 0.031 0.000 0.827 5 A HN 0.317 nan 8.150 nan 0.000 0.450 6 L N 0.144 121.404 121.223 0.061 0.000 3.062 6 L HA 0.069 4.409 4.340 -0.000 0.000 0.264 6 L C -0.101 176.829 176.870 0.100 0.000 1.242 6 L CA 0.317 55.218 54.840 0.101 0.000 1.072 6 L CB -0.751 41.373 42.059 0.108 0.000 1.420 6 L HN 0.441 nan 8.230 nan 0.000 0.412 7 I N -0.922 119.680 120.570 0.054 0.000 3.376 7 I HA 0.026 4.196 4.170 -0.000 0.000 0.326 7 I C 0.528 176.643 176.117 -0.004 0.000 1.538 7 I CA 0.013 61.329 61.300 0.027 0.000 0.989 7 I CB 0.439 38.454 38.000 0.025 0.000 1.413 7 I HN 0.150 nan 8.210 nan 0.000 0.547 8 E N 0.450 120.645 120.200 -0.007 0.000 2.481 8 E HA 0.031 4.381 4.350 -0.000 0.000 0.198 8 E C 1.865 178.419 176.600 -0.075 0.000 1.027 8 E CA -0.213 56.171 56.400 -0.026 0.000 0.900 8 E CB 0.070 29.768 29.700 -0.003 0.000 0.993 8 E HN 0.079 nan 8.360 nan 0.000 0.482 9 K N 2.226 122.539 120.400 -0.146 0.000 2.089 9 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 9 K C 1.297 177.770 176.600 -0.212 0.000 1.048 9 K CA 1.661 57.750 56.287 -0.330 0.000 0.926 9 K CB -0.535 31.609 32.500 -0.594 0.000 0.714 9 K HN 0.261 nan 8.250 nan 0.000 0.448 10 A N 1.581 124.319 122.820 -0.136 0.000 2.176 10 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 10 A C 0.361 177.903 177.584 -0.070 0.000 1.327 10 A CA 0.126 52.109 52.037 -0.090 0.000 1.015 10 A CB -0.524 18.439 19.000 -0.061 0.000 0.818 10 A HN 0.218 nan 8.150 nan 0.000 0.500 11 K N 1.078 121.431 120.400 -0.078 0.000 2.250 11 K HA 0.234 4.554 4.320 -0.000 0.000 0.280 11 K C 1.114 177.680 176.600 -0.056 0.000 1.098 11 K CA -0.491 55.762 56.287 -0.057 0.000 0.916 11 K CB 0.207 32.677 32.500 -0.050 0.000 1.209 11 K HN 0.260 nan 8.250 nan 0.000 0.461 12 R N 0.800 121.271 120.500 -0.048 0.000 2.174 12 R HA -0.121 4.219 4.340 -0.000 0.000 0.253 12 R C 0.385 176.656 176.300 -0.048 0.000 1.165 12 R CA 1.724 57.798 56.100 -0.044 0.000 0.984 12 R CB -0.959 29.319 30.300 -0.037 0.000 0.873 12 R HN 0.704 nan 8.270 nan 0.000 0.456 13 T N -0.803 113.718 114.554 -0.055 0.000 3.355 13 T HA 0.295 4.645 4.350 -0.000 0.000 0.376 13 T C -1.496 173.152 174.700 -0.086 0.000 1.683 13 T CA -1.511 60.545 62.100 -0.073 0.000 1.269 13 T CB 1.483 70.308 68.868 -0.072 0.000 1.158 13 T HN 0.031 nan 8.240 nan 0.000 0.703 14 P HA 0.069 nan 4.420 nan 0.000 0.222 14 P C 0.766 177.981 177.300 -0.142 0.000 1.153 14 P CA 0.747 63.809 63.100 -0.062 0.000 0.798 14 P CB 0.343 32.036 31.700 -0.011 0.000 0.796 15 K N -3.403 116.826 120.400 -0.286 0.000 2.308 15 K HA -0.067 4.253 4.320 -0.000 0.000 0.422 15 K C -0.990 174.981 176.600 -1.049 0.000 0.416 15 K CA 0.272 56.115 56.287 -0.741 0.000 1.859 15 K CB -0.796 31.148 32.500 -0.927 0.000 0.669 15 K HN 0.118 nan 8.250 nan 0.000 0.393 16 F N 1.741 121.702 119.950 0.017 0.000 2.605 16 F HA 0.255 4.782 4.527 -0.000 0.000 0.320 16 F C 0.648 176.461 175.800 0.022 0.000 1.159 16 F CA -0.682 57.329 58.000 0.018 0.000 0.999 16 F CB 1.398 40.410 39.000 0.020 0.000 1.258 16 F HN -0.039 nan 8.300 nan 0.000 0.464 17 K N 0.047 120.550 120.400 0.172 0.000 2.521 17 K HA -0.178 4.142 4.320 -0.000 0.000 0.198 17 K C 1.261 177.933 176.600 0.120 0.000 1.046 17 K CA 1.922 58.274 56.287 0.109 0.000 0.931 17 K CB -0.572 31.974 32.500 0.076 0.000 0.764 17 K HN 0.618 nan 8.250 nan 0.000 0.487 18 V N -0.621 119.388 119.914 0.159 0.000 2.358 18 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 18 V C 1.701 177.881 176.094 0.144 0.000 1.047 18 V CA 1.119 63.493 62.300 0.122 0.000 1.035 18 V CB -0.717 31.159 31.823 0.088 0.000 0.658 18 V HN 0.303 nan 8.190 nan 0.000 0.452 19 R N 1.805 122.419 120.500 0.189 0.000 2.391 19 R HA 0.455 4.795 4.340 -0.000 0.000 0.225 19 R C 0.726 177.155 176.300 0.214 0.000 1.079 19 R CA 0.536 56.770 56.100 0.224 0.000 1.147 19 R CB -0.460 29.982 30.300 0.236 0.000 1.103 19 R HN 0.573 nan 8.270 nan 0.000 0.499 20 A N 1.991 124.897 122.820 0.145 0.000 2.437 20 A HA 0.187 4.507 4.320 -0.000 0.000 0.303 20 A C -0.595 177.071 177.584 0.137 0.000 1.324 20 A CA -0.480 51.600 52.037 0.072 0.000 0.983 20 A CB -0.496 18.532 19.000 0.047 0.000 1.142 20 A HN 0.431 nan 8.150 nan 0.000 0.541 21 Y N 1.222 121.546 120.300 0.039 0.000 2.388 21 Y HA 0.483 5.033 4.550 -0.000 0.000 0.328 21 Y C 0.980 176.905 175.900 0.041 0.000 0.963 21 Y CA -0.682 57.442 58.100 0.040 0.000 1.240 21 Y CB -0.116 38.367 38.460 0.038 0.000 1.118 21 Y HN 0.507 nan 8.280 nan 0.000 0.484 22 T N 1.514 116.150 114.554 0.137 0.000 2.314 22 T HA -0.425 3.925 4.350 -0.000 0.000 0.215 22 T C 0.664 175.413 174.700 0.082 0.000 1.534 22 T CA 2.530 64.685 62.100 0.091 0.000 1.080 22 T CB -0.517 68.427 68.868 0.127 0.000 0.833 22 T HN 0.874 nan 8.240 nan 0.000 0.429 23 R N 0.206 120.814 120.500 0.179 0.000 1.884 23 R HA -0.166 4.174 4.340 -0.000 0.000 0.377 23 R C -0.132 176.227 176.300 0.098 0.000 1.211 23 R CA 0.095 56.299 56.100 0.174 0.000 1.026 23 R CB -1.674 28.741 30.300 0.192 0.000 3.052 23 R HN 0.719 nan 8.270 nan 0.000 0.489 24 C N 4.472 123.828 119.300 0.094 0.000 2.012 24 C HA -0.100 4.360 4.460 -0.000 0.000 0.398 24 C C 2.431 177.455 174.990 0.058 0.000 1.533 24 C CA 0.623 59.685 59.018 0.073 0.000 1.483 24 C CB -0.264 27.509 27.740 0.054 0.000 2.626 24 C HN 0.700 nan 8.230 nan 0.000 0.572 25 V N 6.737 126.685 119.914 0.057 0.000 2.295 25 V HA -0.126 3.994 4.120 -0.000 0.000 0.246 25 V C 2.388 178.503 176.094 0.035 0.000 1.049 25 V CA 2.590 64.915 62.300 0.041 0.000 1.024 25 V CB -0.723 31.127 31.823 0.045 0.000 0.648 25 V HN 1.002 nan 8.190 nan 0.000 0.447 26 R N -0.082 120.440 120.500 0.038 0.000 2.054 26 R HA -0.103 4.237 4.340 -0.000 0.000 0.223 26 R C 2.558 178.874 176.300 0.027 0.000 1.176 26 R CA 2.052 58.170 56.100 0.031 0.000 0.934 26 R CB -1.091 29.228 30.300 0.032 0.000 0.828 26 R HN 0.719 nan 8.270 nan 0.000 0.441 27 C N -0.801 118.515 119.300 0.027 0.000 2.432 27 C HA 0.342 4.802 4.460 -0.000 0.000 0.280 27 C C 1.853 176.862 174.990 0.032 0.000 1.353 27 C CA 0.135 59.167 59.018 0.024 0.000 1.766 27 C CB -0.922 26.829 27.740 0.017 0.000 1.924 27 C HN 0.837 nan 8.230 nan 0.000 0.509 28 G N 0.195 109.019 108.800 0.040 0.000 2.176 28 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.253 28 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.253 28 G C 0.216 175.157 174.900 0.067 0.000 0.979 28 G CA 0.331 45.464 45.100 0.055 0.000 0.641 28 G HN 0.773 nan 8.290 nan 0.000 0.530 29 R N 1.223 121.753 120.500 0.050 0.000 2.543 29 R HA 0.496 4.836 4.340 -0.000 0.000 0.348 29 R C 1.797 178.137 176.300 0.067 0.000 0.981 29 R CA 1.249 57.376 56.100 0.045 0.000 1.019 29 R CB -0.241 30.073 30.300 0.023 0.000 0.944 29 R HN 0.697 nan 8.270 nan 0.000 0.425 30 A N 4.973 127.842 122.820 0.081 0.000 1.883 30 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 30 A C 1.165 178.798 177.584 0.083 0.000 1.186 30 A CA 1.207 53.308 52.037 0.108 0.000 0.624 30 A CB -0.206 18.837 19.000 0.071 0.000 0.822 30 A HN 0.665 nan 8.150 nan 0.000 0.444 31 R N -0.559 119.971 120.500 0.050 0.000 2.828 31 R HA 0.245 4.585 4.340 -0.000 0.000 0.270 31 R C 1.505 177.840 176.300 0.059 0.000 1.244 31 R CA 1.002 57.131 56.100 0.047 0.000 1.143 31 R CB 0.002 30.318 30.300 0.027 0.000 1.128 31 R HN 0.709 nan 8.270 nan 0.000 0.587 32 S N -2.364 113.375 115.700 0.064 0.000 3.041 32 S HA -0.192 4.278 4.470 -0.000 0.000 0.387 32 S C 0.338 175.003 174.600 0.108 0.000 1.121 32 S CA 0.813 59.060 58.200 0.079 0.000 1.044 32 S CB -2.651 60.552 63.200 0.004 0.000 0.891 32 S HN 0.480 nan 8.310 nan 0.000 0.570 33 V N -0.981 119.019 119.914 0.144 0.000 2.479 33 V HA 0.440 4.560 4.120 -0.000 0.000 0.281 33 V C 0.697 177.011 176.094 0.367 0.000 1.031 33 V CA -0.947 61.464 62.300 0.185 0.000 1.038 33 V CB -0.723 31.194 31.823 0.156 0.000 0.981 33 V HN 0.363 nan 8.190 nan 0.000 0.478 34 Y N 3.591 123.939 120.300 0.079 0.000 2.289 34 Y HA 0.431 4.981 4.550 0.000 0.000 0.332 34 Y C 1.644 177.650 175.900 0.176 0.000 1.324 34 Y CA -1.311 56.860 58.100 0.118 0.000 1.478 34 Y CB 1.126 39.649 38.460 0.106 0.000 1.378 34 Y HN 0.537 nan 8.280 nan 0.000 0.558 35 R N 0.252 120.939 120.500 0.312 0.000 2.087 35 R HA -0.048 4.292 4.340 -0.000 0.000 0.213 35 R C 1.788 178.270 176.300 0.303 0.000 1.137 35 R CA 0.437 56.679 56.100 0.237 0.000 1.022 35 R CB -0.846 29.542 30.300 0.146 0.000 0.920 35 R HN 0.676 nan 8.270 nan 0.000 0.451 36 F N 0.753 120.825 119.950 0.203 0.000 2.529 36 F HA -0.121 4.406 4.527 -0.000 0.000 0.297 36 F C 0.758 176.575 175.800 0.029 0.000 1.114 36 F CA 1.104 59.180 58.000 0.126 0.000 1.467 36 F CB 0.118 39.241 39.000 0.205 0.000 1.096 36 F HN -0.091 nan 8.300 nan 0.000 0.586 37 F N -1.330 118.835 119.950 0.358 0.000 2.876 37 F HA 0.335 4.862 4.527 -0.000 0.000 0.344 37 F C 1.818 177.707 175.800 0.147 0.000 1.029 37 F CA 0.295 58.447 58.000 0.253 0.000 1.154 37 F CB -0.238 38.910 39.000 0.246 0.000 1.040 37 F HN -0.179 nan 8.300 nan 0.000 0.576 38 G N 2.008 111.000 108.800 0.321 0.000 2.225 38 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.267 38 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.267 38 G C -0.108 174.899 174.900 0.177 0.000 1.024 38 G CA 0.512 45.728 45.100 0.194 0.000 0.784 38 G HN 0.300 nan 8.290 nan 0.000 0.507 39 L N -0.682 120.670 121.223 0.215 0.000 2.323 39 L HA 0.652 4.992 4.340 -0.000 0.000 0.265 39 L C 1.300 178.176 176.870 0.009 0.000 1.012 39 L CA -1.135 53.768 54.840 0.104 0.000 0.820 39 L CB 1.938 44.055 42.059 0.096 0.000 1.334 39 L HN 0.428 nan 8.230 nan 0.000 0.427 40 C N -0.271 119.006 119.300 -0.039 0.000 2.459 40 C HA 0.365 4.825 4.460 -0.000 0.000 0.374 40 C C 1.821 176.675 174.990 -0.226 0.000 1.241 40 C CA -0.817 58.150 59.018 -0.086 0.000 2.352 40 C CB 0.797 28.518 27.740 -0.032 0.000 2.490 40 C HN 1.026 nan 8.230 nan 0.000 0.583 41 R N 1.784 122.107 120.500 -0.295 0.000 2.244 41 R HA -0.168 4.172 4.340 -0.000 0.000 0.252 41 R C 1.122 177.278 176.300 -0.241 0.000 1.177 41 R CA 2.341 58.213 56.100 -0.380 0.000 1.004 41 R CB -0.734 29.423 30.300 -0.239 0.000 0.873 41 R HN 0.859 nan 8.270 nan 0.000 0.469 42 I N 0.949 121.430 120.570 -0.148 0.000 2.272 42 I HA -0.199 3.971 4.170 -0.000 0.000 0.235 42 I C 2.649 178.716 176.117 -0.083 0.000 1.071 42 I CA 0.862 62.108 61.300 -0.090 0.000 1.374 42 I CB -0.781 37.190 38.000 -0.049 0.000 1.121 42 I HN 0.370 nan 8.210 nan 0.000 0.420 43 C N 1.157 120.417 119.300 -0.066 0.000 2.398 43 C HA -0.162 4.298 4.460 -0.000 0.000 0.279 43 C C 2.614 177.562 174.990 -0.070 0.000 1.250 43 C CA -0.118 58.877 59.018 -0.039 0.000 1.786 43 C CB -1.607 26.125 27.740 -0.013 0.000 2.018 43 C HN 0.535 nan 8.230 nan 0.000 0.494 44 L N 1.687 122.815 121.223 -0.158 0.000 1.944 44 L HA -0.164 4.176 4.340 -0.000 0.000 0.218 44 L C 2.917 179.664 176.870 -0.204 0.000 1.075 44 L CA 2.259 56.944 54.840 -0.259 0.000 0.767 44 L CB -1.219 40.548 42.059 -0.486 0.000 0.890 44 L HN 0.370 nan 8.230 nan 0.000 0.434 45 R N -0.490 119.895 120.500 -0.192 0.000 2.241 45 R HA -0.146 4.194 4.340 -0.000 0.000 0.224 45 R C 2.013 178.293 176.300 -0.034 0.000 1.101 45 R CA 0.989 56.994 56.100 -0.157 0.000 0.995 45 R CB 0.138 30.388 30.300 -0.083 0.000 0.870 45 R HN 0.603 nan 8.270 nan 0.000 0.463 46 E N 0.406 120.604 120.200 -0.002 0.000 1.999 46 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 46 E C 2.062 178.699 176.600 0.061 0.000 0.995 46 E CA 1.332 57.767 56.400 0.058 0.000 0.825 46 E CB -0.278 29.439 29.700 0.029 0.000 0.777 46 E HN 0.290 nan 8.360 nan 0.000 0.459 47 L N 1.104 122.345 121.223 0.030 0.000 2.042 47 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 47 L C 2.764 179.650 176.870 0.027 0.000 1.076 47 L CA 1.097 55.963 54.840 0.043 0.000 0.749 47 L CB -0.962 41.131 42.059 0.056 0.000 0.893 47 L HN 0.113 nan 8.230 nan 0.000 0.432 48 A N -0.103 122.694 122.820 -0.038 0.000 1.915 48 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 48 A C 2.194 179.720 177.584 -0.097 0.000 1.198 48 A CA 2.217 54.191 52.037 -0.105 0.000 0.647 48 A CB -0.993 17.853 19.000 -0.255 0.000 0.825 48 A HN 0.499 nan 8.150 nan 0.000 0.456 49 H N -0.610 118.463 119.070 0.004 0.000 2.423 49 H HA -0.009 4.547 4.556 -0.000 0.000 0.297 49 H C 2.087 177.422 175.328 0.012 0.000 1.075 49 H CA 1.526 57.577 56.048 0.005 0.000 1.342 49 H CB -0.121 29.638 29.762 -0.004 0.000 1.395 49 H HN 0.577 nan 8.280 nan 0.000 0.530 50 K N -0.521 119.955 120.400 0.126 0.000 1.984 50 K HA -0.053 4.267 4.320 -0.000 0.000 0.209 50 K C 1.295 177.934 176.600 0.065 0.000 1.046 50 K CA 1.346 57.681 56.287 0.081 0.000 0.934 50 K CB 0.187 32.724 32.500 0.063 0.000 0.717 50 K HN 0.438 nan 8.250 nan 0.000 0.438 51 G N 0.132 108.967 108.800 0.058 0.000 2.234 51 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.153 51 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.153 51 G C 0.254 175.188 174.900 0.056 0.000 1.013 51 G CA -0.219 44.913 45.100 0.053 0.000 0.712 51 G HN 0.241 nan 8.290 nan 0.000 0.491 52 Q N -0.110 119.727 119.800 0.061 0.000 2.431 52 Q HA 0.330 4.670 4.340 -0.000 0.000 0.210 52 Q C 0.411 176.463 176.000 0.086 0.000 0.958 52 Q CA 0.538 56.379 55.803 0.064 0.000 0.957 52 Q CB 0.064 28.838 28.738 0.061 0.000 1.007 52 Q HN 0.544 nan 8.270 nan 0.000 0.511 53 L N 2.334 123.620 121.223 0.105 0.000 2.401 53 L HA 0.409 4.749 4.340 -0.000 0.000 0.263 53 L C -2.244 174.698 176.870 0.121 0.000 1.004 53 L CA -2.086 52.846 54.840 0.154 0.000 0.881 53 L CB 1.044 43.266 42.059 0.273 0.000 1.219 53 L HN -0.083 nan 8.230 nan 0.000 0.441 54 P HA 0.018 nan 4.420 nan 0.000 0.268 54 P C 0.971 178.321 177.300 0.083 0.000 1.208 54 P CA 0.907 64.050 63.100 0.071 0.000 0.777 54 P CB 1.204 32.935 31.700 0.052 0.000 0.875 55 G N 1.284 110.122 108.800 0.064 0.000 2.530 55 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.247 55 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.247 55 G C 0.274 175.210 174.900 0.061 0.000 1.067 55 G CA 0.341 45.477 45.100 0.060 0.000 0.650 55 G HN 0.577 nan 8.290 nan 0.000 0.531 56 V N 3.071 123.035 119.914 0.084 0.000 2.415 56 V HA 0.297 4.417 4.120 -0.000 0.000 0.252 56 V C 1.199 177.317 176.094 0.040 0.000 1.043 56 V CA 1.029 63.376 62.300 0.078 0.000 1.149 56 V CB 0.125 32.032 31.823 0.140 0.000 1.143 56 V HN 0.581 nan 8.190 nan 0.000 0.478 57 R N 3.964 124.482 120.500 0.031 0.000 2.730 57 R HA 0.455 4.795 4.340 -0.000 0.000 0.228 57 R C 0.004 176.316 176.300 0.020 0.000 1.312 57 R CA -1.033 55.084 56.100 0.029 0.000 1.093 57 R CB 0.765 31.088 30.300 0.039 0.000 1.583 57 R HN 0.353 nan 8.270 nan 0.000 0.535 58 K N 1.355 121.775 120.400 0.033 0.000 2.266 58 K HA 0.218 4.538 4.320 -0.000 0.000 0.274 58 K C -0.862 175.785 176.600 0.078 0.000 1.090 58 K CA -0.172 56.138 56.287 0.038 0.000 0.925 58 K CB 1.343 33.871 32.500 0.047 0.000 1.225 58 K HN 0.646 nan 8.250 nan 0.000 0.458 59 A N 2.412 125.302 122.820 0.116 0.000 2.567 59 A HA 0.066 4.386 4.320 -0.000 0.000 0.240 59 A C 0.292 178.024 177.584 0.246 0.000 1.053 59 A CA 0.557 52.740 52.037 0.245 0.000 0.755 59 A CB 0.153 19.379 19.000 0.377 0.000 0.978 59 A HN 0.555 nan 8.150 nan 0.000 0.507 60 S N 2.226 118.130 115.700 0.341 0.000 2.543 60 S HA 0.771 5.241 4.470 -0.000 0.000 0.271 60 S C -1.091 173.744 174.600 0.392 0.000 1.148 60 S CA 0.039 58.347 58.200 0.181 0.000 0.914 60 S CB 0.702 63.950 63.200 0.081 0.000 1.096 60 S HN 1.802 nan 8.310 nan 0.000 0.471 61 W N 0.000 121.300 121.300 0.000 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 61 W CB 0.000 29.459 29.460 -0.001 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535