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 2xsy_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 0.000 177.595 177.584 0.018 0.000 1.274 2 A CA 0.000 52.044 52.037 0.013 0.000 0.836 2 A CB 0.000 19.006 19.000 0.011 0.000 0.831 3 R N 1.322 121.834 120.500 0.020 0.000 2.977 3 R HA 0.258 4.598 4.340 -0.000 0.000 0.161 3 R C 1.575 177.892 176.300 0.027 0.000 0.805 3 R CA 0.744 56.859 56.100 0.025 0.000 1.044 3 R CB 0.023 30.336 30.300 0.021 0.000 1.433 3 R HN 0.440 nan 8.270 nan 0.000 0.570 4 K N 0.386 120.798 120.400 0.020 0.000 2.439 4 K HA 0.078 4.398 4.320 -0.000 0.000 0.197 4 K C 1.326 177.936 176.600 0.017 0.000 1.041 4 K CA 1.133 57.430 56.287 0.017 0.000 0.970 4 K CB 0.210 32.717 32.500 0.012 0.000 0.773 4 K HN 0.280 nan 8.250 nan 0.000 0.479 5 A N 0.318 123.150 122.820 0.020 0.000 1.997 5 A HA 0.114 4.434 4.320 -0.000 0.000 0.212 5 A C 1.813 179.415 177.584 0.029 0.000 1.178 5 A CA 0.170 52.218 52.037 0.019 0.000 0.698 5 A CB -0.174 18.836 19.000 0.016 0.000 0.842 5 A HN 0.247 nan 8.150 nan 0.000 0.458 6 L N 0.396 121.645 121.223 0.044 0.000 2.141 6 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 6 L C 2.300 179.219 176.870 0.081 0.000 1.094 6 L CA 1.456 56.344 54.840 0.080 0.000 0.763 6 L CB -0.589 41.525 42.059 0.093 0.000 0.908 6 L HN 0.640 nan 8.230 nan 0.000 0.437 7 I N -4.239 116.359 120.570 0.047 0.000 3.428 7 I HA -0.010 4.160 4.170 -0.000 0.000 0.286 7 I C 1.964 178.075 176.117 -0.009 0.000 1.287 7 I CA 0.600 61.911 61.300 0.019 0.000 1.396 7 I CB -0.163 37.848 38.000 0.020 0.000 1.062 7 I HN 0.137 nan 8.210 nan 0.000 0.471 8 E N 2.002 122.202 120.200 -0.001 0.000 2.099 8 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 8 E C 1.932 178.519 176.600 -0.022 0.000 0.962 8 E CA 0.555 56.947 56.400 -0.013 0.000 0.826 8 E CB -0.082 29.615 29.700 -0.005 0.000 0.788 8 E HN 0.470 nan 8.360 nan 0.000 0.461 9 K N 1.005 121.404 120.400 -0.002 0.000 2.160 9 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 9 K C 1.876 178.453 176.600 -0.039 0.000 1.047 9 K CA 1.278 57.566 56.287 0.002 0.000 0.930 9 K CB -0.015 32.512 32.500 0.045 0.000 0.720 9 K HN 0.034 nan 8.250 nan 0.000 0.450 10 A N 0.797 123.562 122.820 -0.092 0.000 2.066 10 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 10 A C 1.767 179.222 177.584 -0.216 0.000 1.157 10 A CA 1.044 52.901 52.037 -0.300 0.000 0.670 10 A CB -0.129 18.609 19.000 -0.437 0.000 0.804 10 A HN 0.258 nan 8.150 nan 0.000 0.453 11 K N 0.066 120.393 120.400 -0.120 0.000 1.980 11 K HA -0.016 4.304 4.320 -0.000 0.000 0.208 11 K C 0.311 176.867 176.600 -0.074 0.000 1.043 11 K CA 0.546 56.781 56.287 -0.086 0.000 0.938 11 K CB -0.145 32.323 32.500 -0.053 0.000 0.724 11 K HN 0.361 nan 8.250 nan 0.000 0.438 12 R N 1.697 122.162 120.500 -0.059 0.000 2.480 12 R HA -0.004 4.336 4.340 -0.000 0.000 0.303 12 R C -0.458 175.805 176.300 -0.061 0.000 0.985 12 R CA 0.442 56.512 56.100 -0.050 0.000 1.051 12 R CB 0.226 30.501 30.300 -0.041 0.000 0.935 12 R HN 0.031 nan 8.270 nan 0.000 0.410 13 T N 5.918 120.439 114.554 -0.056 0.000 3.154 13 T HA 0.295 4.645 4.350 -0.000 0.000 0.381 13 T C -1.730 172.939 174.700 -0.052 0.000 1.368 13 T CA -0.981 61.085 62.100 -0.058 0.000 1.155 13 T CB 0.815 69.651 68.868 -0.052 0.000 1.120 13 T HN 0.574 nan 8.240 nan 0.000 0.570 14 P HA 0.686 nan 4.420 nan 0.000 0.331 14 P C -1.298 175.926 177.300 -0.127 0.000 1.205 14 P CA -0.775 62.278 63.100 -0.078 0.000 0.856 14 P CB 1.095 32.747 31.700 -0.080 0.000 1.360 15 K N -1.314 118.974 120.400 -0.186 0.000 5.433 15 K HA -0.166 4.154 4.320 -0.000 0.000 0.571 15 K C -0.214 176.212 176.600 -0.290 0.000 2.580 15 K CA 0.589 56.632 56.287 -0.407 0.000 2.029 15 K CB -1.618 30.504 32.500 -0.629 0.000 2.425 15 K HN 0.550 nan 8.250 nan 0.000 0.232 16 F N 1.365 121.324 119.950 0.015 0.000 2.200 16 F HA -0.220 4.307 4.527 -0.000 0.000 0.438 16 F C 2.003 177.815 175.800 0.020 0.000 0.892 16 F CA 1.025 59.034 58.000 0.015 0.000 1.037 16 F CB -0.732 38.277 39.000 0.015 0.000 0.823 16 F HN 0.545 nan 8.300 nan 0.000 0.507 17 K N 1.445 121.936 120.400 0.152 0.000 2.304 17 K HA -0.240 4.080 4.320 -0.000 0.000 0.204 17 K C 1.651 178.308 176.600 0.094 0.000 1.044 17 K CA 1.837 58.176 56.287 0.086 0.000 0.932 17 K CB -0.877 31.664 32.500 0.068 0.000 0.735 17 K HN 0.633 nan 8.250 nan 0.000 0.468 18 V N -0.378 119.614 119.914 0.130 0.000 2.380 18 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 18 V C 2.225 178.387 176.094 0.113 0.000 1.063 18 V CA 1.652 64.022 62.300 0.116 0.000 1.055 18 V CB -0.675 31.226 31.823 0.130 0.000 0.657 18 V HN 0.319 nan 8.190 nan 0.000 0.455 19 R N 1.428 121.996 120.500 0.114 0.000 2.090 19 R HA 0.259 4.599 4.340 -0.000 0.000 0.228 19 R C 1.458 177.860 176.300 0.169 0.000 1.110 19 R CA 0.876 57.043 56.100 0.112 0.000 0.973 19 R CB -0.594 29.734 30.300 0.047 0.000 0.869 19 R HN 0.634 nan 8.270 nan 0.000 0.440 20 A N 1.934 124.812 122.820 0.097 0.000 2.566 20 A HA 0.076 4.396 4.320 -0.000 0.000 0.245 20 A C -0.389 177.270 177.584 0.125 0.000 1.056 20 A CA 0.335 52.404 52.037 0.052 0.000 0.757 20 A CB -0.350 18.639 19.000 -0.019 0.000 0.979 20 A HN 0.361 nan 8.150 nan 0.000 0.508 21 Y N -0.056 120.245 120.300 0.002 0.000 2.576 21 Y HA 0.700 5.250 4.550 -0.000 0.000 0.346 21 Y C 0.405 176.310 175.900 0.008 0.000 1.018 21 Y CA -0.785 57.318 58.100 0.005 0.000 1.050 21 Y CB 0.372 38.833 38.460 0.003 0.000 1.280 21 Y HN 0.658 nan 8.280 nan 0.000 0.474 22 T N 0.741 115.397 114.554 0.170 0.000 2.888 22 T HA 0.452 4.802 4.350 -0.000 0.000 0.301 22 T C -0.329 174.449 174.700 0.129 0.000 1.001 22 T CA -0.370 61.783 62.100 0.089 0.000 1.147 22 T CB 0.782 69.704 68.868 0.091 0.000 0.931 22 T HN 0.898 nan 8.240 nan 0.000 0.541 23 R N 1.992 122.508 120.500 0.028 0.000 2.548 23 R HA 0.485 4.825 4.340 -0.000 0.000 0.280 23 R C -0.544 175.780 176.300 0.039 0.000 1.061 23 R CA -0.652 55.479 56.100 0.051 0.000 0.915 23 R CB 0.943 31.220 30.300 -0.039 0.000 1.210 23 R HN 0.967 nan 8.270 nan 0.000 0.442 24 C N 3.196 122.533 119.300 0.060 0.000 2.727 24 C HA 0.215 4.674 4.460 -0.000 0.000 0.401 24 C C 1.476 176.494 174.990 0.046 0.000 1.294 24 C CA -0.177 58.878 59.018 0.062 0.000 2.134 24 C CB 0.134 27.912 27.740 0.064 0.000 2.724 24 C HN 0.703 nan 8.230 nan 0.000 0.677 25 V N 4.140 124.085 119.914 0.053 0.000 2.922 25 V HA 0.058 4.178 4.120 -0.000 0.000 0.242 25 V C 2.529 178.645 176.094 0.037 0.000 1.094 25 V CA 1.055 63.380 62.300 0.041 0.000 1.106 25 V CB -0.850 31.003 31.823 0.051 0.000 0.799 25 V HN 0.853 nan 8.190 nan 0.000 0.474 26 R N 0.071 120.595 120.500 0.041 0.000 2.057 26 R HA -0.024 4.316 4.340 -0.000 0.000 0.229 26 R C 1.086 177.401 176.300 0.025 0.000 1.136 26 R CA 1.584 57.703 56.100 0.031 0.000 0.952 26 R CB 0.014 30.332 30.300 0.029 0.000 0.848 26 R HN 0.681 nan 8.270 nan 0.000 0.430 27 C N -3.205 116.111 119.300 0.027 0.000 2.486 27 C HA 0.666 5.126 4.460 -0.000 0.000 0.348 27 C C 1.840 176.848 174.990 0.031 0.000 1.203 27 C CA -0.861 58.172 59.018 0.024 0.000 1.911 27 C CB 0.889 28.641 27.740 0.020 0.000 2.340 27 C HN 0.509 nan 8.230 nan 0.000 0.511 28 G N 0.225 109.043 108.800 0.030 0.000 2.462 28 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.220 28 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.220 28 G C 0.872 175.804 174.900 0.054 0.000 1.121 28 G CA 0.401 45.525 45.100 0.040 0.000 0.758 28 G HN 0.983 nan 8.290 nan 0.000 0.559 29 R N -0.004 120.523 120.500 0.046 0.000 2.519 29 R HA -0.009 4.331 4.340 -0.000 0.000 0.265 29 R C 1.278 177.619 176.300 0.069 0.000 0.911 29 R CA 0.821 56.950 56.100 0.048 0.000 1.087 29 R CB 0.234 30.558 30.300 0.040 0.000 0.857 29 R HN 0.189 nan 8.270 nan 0.000 0.429 30 A N 5.039 127.899 122.820 0.065 0.000 2.070 30 A HA 0.218 4.538 4.320 -0.000 0.000 0.202 30 A C 0.207 177.824 177.584 0.054 0.000 1.277 30 A CA 0.195 52.286 52.037 0.089 0.000 0.872 30 A CB 0.291 19.334 19.000 0.071 0.000 0.933 30 A HN 0.563 nan 8.150 nan 0.000 0.475 31 R N 0.348 120.863 120.500 0.026 0.000 2.349 31 R HA 0.470 4.810 4.340 -0.000 0.000 0.299 31 R C -0.501 175.796 176.300 -0.004 0.000 1.027 31 R CA 0.178 56.279 56.100 0.003 0.000 0.958 31 R CB 0.747 31.043 30.300 -0.007 0.000 1.047 31 R HN 0.301 nan 8.270 nan 0.000 0.468 32 S N 0.388 116.062 115.700 -0.045 0.000 3.968 32 S HA -0.105 4.365 4.470 -0.000 0.000 0.373 32 S C -0.502 174.055 174.600 -0.072 0.000 0.974 32 S CA 0.128 58.270 58.200 -0.097 0.000 1.124 32 S CB -0.737 62.451 63.200 -0.020 0.000 0.862 32 S HN 0.409 nan 8.310 nan 0.000 0.492 33 V N 2.757 122.627 119.914 -0.075 0.000 2.357 33 V HA 0.379 4.499 4.120 -0.000 0.000 0.284 33 V C -0.030 176.060 176.094 -0.008 0.000 1.018 33 V CA -0.627 61.696 62.300 0.037 0.000 0.841 33 V CB 0.812 32.678 31.823 0.071 0.000 0.991 33 V HN 0.493 nan 8.190 nan 0.000 0.437 34 Y N 5.259 125.599 120.300 0.066 0.000 2.569 34 Y HA 0.153 4.703 4.550 -0.000 0.000 0.332 34 Y C 1.794 177.808 175.900 0.189 0.000 1.120 34 Y CA -0.051 58.117 58.100 0.112 0.000 1.416 34 Y CB 0.419 38.927 38.460 0.081 0.000 1.210 34 Y HN 0.575 nan 8.280 nan 0.000 0.528 35 R N 1.980 122.640 120.500 0.267 0.000 2.080 35 R HA -0.245 4.095 4.340 -0.000 0.000 0.236 35 R C 1.805 178.289 176.300 0.308 0.000 1.137 35 R CA 1.794 58.028 56.100 0.223 0.000 0.943 35 R CB -0.721 29.671 30.300 0.154 0.000 0.846 35 R HN 0.659 nan 8.270 nan 0.000 0.431 36 F N 1.187 121.260 119.950 0.205 0.000 2.082 36 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 36 F C 1.784 177.666 175.800 0.137 0.000 1.091 36 F CA 1.515 59.616 58.000 0.168 0.000 1.230 36 F CB -0.372 38.763 39.000 0.225 0.000 0.983 36 F HN -0.090 nan 8.300 nan 0.000 0.485 37 F N -0.892 119.320 119.950 0.437 0.000 2.582 37 F HA 0.282 4.809 4.527 -0.000 0.000 0.290 37 F C 1.865 177.768 175.800 0.172 0.000 1.115 37 F CA 0.573 58.742 58.000 0.282 0.000 1.445 37 F CB -0.335 38.744 39.000 0.132 0.000 1.126 37 F HN 0.038 nan 8.300 nan 0.000 0.574 38 G N 2.029 111.037 108.800 0.347 0.000 2.256 38 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.272 38 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.272 38 G C -0.528 174.491 174.900 0.199 0.000 1.076 38 G CA -0.139 45.086 45.100 0.209 0.000 0.882 38 G HN 0.269 nan 8.290 nan 0.000 0.497 39 L N -0.210 121.154 121.223 0.235 0.000 2.408 39 L HA 0.551 4.890 4.340 -0.000 0.000 0.268 39 L C 1.417 178.387 176.870 0.166 0.000 0.986 39 L CA -1.162 53.773 54.840 0.158 0.000 0.820 39 L CB 2.049 44.167 42.059 0.100 0.000 1.303 39 L HN 0.546 nan 8.230 nan 0.000 0.411 40 C N 0.685 120.052 119.300 0.111 0.000 2.700 40 C HA 0.235 4.695 4.460 -0.000 0.000 0.397 40 C C 1.922 176.981 174.990 0.115 0.000 1.301 40 C CA -0.581 58.506 59.018 0.115 0.000 2.219 40 C CB 0.348 28.126 27.740 0.063 0.000 2.699 40 C HN 1.053 nan 8.230 nan 0.000 0.669 41 R N 1.104 121.712 120.500 0.179 0.000 2.200 41 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 41 R C 1.303 177.601 176.300 -0.004 0.000 1.127 41 R CA 1.761 57.948 56.100 0.146 0.000 0.989 41 R CB -0.620 29.800 30.300 0.201 0.000 0.869 41 R HN 0.700 nan 8.270 nan 0.000 0.459 42 I N 0.666 121.232 120.570 -0.006 0.000 2.185 42 I HA -0.149 4.021 4.170 -0.000 0.000 0.235 42 I C 2.085 178.158 176.117 -0.073 0.000 1.069 42 I CA 0.163 61.438 61.300 -0.041 0.000 1.354 42 I CB -1.180 36.806 38.000 -0.022 0.000 1.093 42 I HN 0.289 nan 8.210 nan 0.000 0.411 43 C N 0.883 120.154 119.300 -0.048 0.000 2.413 43 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 43 C C 2.718 177.645 174.990 -0.106 0.000 1.265 43 C CA 0.228 59.212 59.018 -0.057 0.000 1.752 43 C CB -1.307 26.422 27.740 -0.018 0.000 1.998 43 C HN 0.557 nan 8.230 nan 0.000 0.489 44 L N 1.934 123.071 121.223 -0.143 0.000 2.043 44 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 44 L C 2.555 179.264 176.870 -0.268 0.000 1.075 44 L CA 1.990 56.666 54.840 -0.273 0.000 0.752 44 L CB -1.129 40.680 42.059 -0.417 0.000 0.891 44 L HN 0.329 nan 8.230 nan 0.000 0.432 45 R N -0.657 119.692 120.500 -0.252 0.000 2.075 45 R HA -0.070 4.269 4.340 -0.000 0.000 0.226 45 R C 2.143 178.221 176.300 -0.370 0.000 1.114 45 R CA 1.056 56.960 56.100 -0.327 0.000 0.972 45 R CB -0.108 29.990 30.300 -0.336 0.000 0.869 45 R HN 0.496 nan 8.270 nan 0.000 0.437 46 E N 0.325 120.382 120.200 -0.238 0.000 2.130 46 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 46 E C 1.888 178.436 176.600 -0.087 0.000 0.998 46 E CA 1.458 57.761 56.400 -0.161 0.000 0.806 46 E CB -0.029 29.620 29.700 -0.085 0.000 0.738 46 E HN 0.406 nan 8.360 nan 0.000 0.459 47 L N 0.048 121.229 121.223 -0.070 0.000 2.130 47 L HA 0.044 4.383 4.340 -0.000 0.000 0.200 47 L C 2.642 179.525 176.870 0.022 0.000 1.075 47 L CA 0.669 55.505 54.840 -0.007 0.000 0.768 47 L CB -0.554 41.507 42.059 0.003 0.000 0.933 47 L HN 0.013 nan 8.230 nan 0.000 0.451 48 A N -0.041 122.772 122.820 -0.011 0.000 1.940 48 A HA -0.326 3.994 4.320 -0.000 0.000 0.221 48 A C 2.081 179.755 177.584 0.149 0.000 1.190 48 A CA 2.307 54.372 52.037 0.047 0.000 0.647 48 A CB -0.980 18.020 19.000 0.000 0.000 0.821 48 A HN 0.464 nan 8.150 nan 0.000 0.457 49 H N -0.459 118.595 119.070 -0.027 0.000 2.387 49 H HA -0.009 4.547 4.556 -0.000 0.000 0.299 49 H C 1.867 177.190 175.328 -0.009 0.000 1.090 49 H CA 1.621 57.658 56.048 -0.018 0.000 1.332 49 H CB -0.122 29.628 29.762 -0.021 0.000 1.386 49 H HN 0.538 nan 8.280 nan 0.000 0.516 50 K N -0.578 119.896 120.400 0.124 0.000 2.432 50 K HA 0.042 4.361 4.320 -0.000 0.000 0.196 50 K C 0.894 177.524 176.600 0.051 0.000 1.038 50 K CA 0.568 56.896 56.287 0.068 0.000 0.986 50 K CB 0.390 32.921 32.500 0.051 0.000 0.782 50 K HN 0.454 nan 8.250 nan 0.000 0.485 51 G N 1.949 110.785 108.800 0.059 0.000 2.160 51 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.251 51 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.251 51 G C 0.280 175.210 174.900 0.050 0.000 1.008 51 G CA 0.205 45.335 45.100 0.050 0.000 0.724 51 G HN 0.422 nan 8.290 nan 0.000 0.514 52 Q N -0.803 119.029 119.800 0.053 0.000 2.282 52 Q HA 0.353 4.692 4.340 -0.000 0.000 0.205 52 Q C 0.624 176.673 176.000 0.080 0.000 0.915 52 Q CA 0.223 56.059 55.803 0.056 0.000 0.949 52 Q CB 0.206 28.974 28.738 0.050 0.000 1.035 52 Q HN 0.598 nan 8.270 nan 0.000 0.484 53 L N 1.877 123.158 121.223 0.097 0.000 2.301 53 L HA 0.388 4.728 4.340 -0.000 0.000 0.278 53 L C -2.316 174.621 176.870 0.112 0.000 1.022 53 L CA -2.180 52.752 54.840 0.154 0.000 0.854 53 L CB 1.047 43.234 42.059 0.214 0.000 1.226 53 L HN -0.166 nan 8.230 nan 0.000 0.429 54 P HA -0.026 nan 4.420 nan 0.000 0.261 54 P C 1.031 178.365 177.300 0.056 0.000 1.173 54 P CA 0.896 64.028 63.100 0.054 0.000 0.760 54 P CB 0.752 32.473 31.700 0.035 0.000 0.783 55 G N 1.471 110.298 108.800 0.045 0.000 2.322 55 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 55 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 55 G C 0.368 175.296 174.900 0.046 0.000 0.992 55 G CA 0.252 45.377 45.100 0.041 0.000 0.624 55 G HN 0.570 nan 8.290 nan 0.000 0.543 56 V N 1.673 121.627 119.914 0.067 0.000 2.637 56 V HA 0.613 4.733 4.120 -0.000 0.000 0.296 56 V C 0.744 176.863 176.094 0.042 0.000 1.046 56 V CA 0.640 62.978 62.300 0.063 0.000 1.066 56 V CB 1.465 33.346 31.823 0.097 0.000 0.968 56 V HN 0.689 nan 8.190 nan 0.000 0.483 57 R N 3.281 123.800 120.500 0.030 0.000 2.664 57 R HA 0.255 4.595 4.340 -0.000 0.000 0.266 57 R C -0.996 175.323 176.300 0.033 0.000 1.046 57 R CA -0.974 55.143 56.100 0.029 0.000 0.885 57 R CB 1.304 31.619 30.300 0.026 0.000 1.254 57 R HN 0.535 nan 8.270 nan 0.000 0.465 58 K N 1.724 122.142 120.400 0.029 0.000 2.504 58 K HA 0.028 4.348 4.320 -0.000 0.000 0.278 58 K C -0.561 176.079 176.600 0.066 0.000 1.025 58 K CA 0.692 57.001 56.287 0.036 0.000 1.093 58 K CB 0.549 33.050 32.500 0.000 0.000 0.873 58 K HN 0.614 nan 8.250 nan 0.000 0.483 59 A N 2.696 125.584 122.820 0.113 0.000 2.294 59 A HA 0.666 4.986 4.320 -0.000 0.000 0.330 59 A C -0.511 177.207 177.584 0.225 0.000 1.133 59 A CA -0.392 51.766 52.037 0.203 0.000 0.836 59 A CB 1.084 20.276 19.000 0.319 0.000 1.190 59 A HN 0.625 nan 8.150 nan 0.000 0.492 60 S N -0.999 114.883 115.700 0.302 0.000 2.570 60 S HA 0.768 5.238 4.470 -0.000 0.000 0.270 60 S C -1.355 173.489 174.600 0.407 0.000 1.149 60 S CA -0.112 58.208 58.200 0.200 0.000 0.837 60 S CB 1.314 64.555 63.200 0.069 0.000 1.124 60 S HN 1.537 nan 8.310 nan 0.000 0.465 61 W N 0.000 121.299 121.300 -0.002 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 -0.001 0.000 1.226 61 W CB 0.000 29.461 29.460 0.001 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535