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 2vqf_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 0.000 177.608 177.584 0.041 0.000 1.274 2 A CA 0.000 52.065 52.037 0.047 0.000 0.836 2 A CB 0.000 19.028 19.000 0.046 0.000 0.831 3 R N 0.381 120.906 120.500 0.042 0.000 2.827 3 R HA 0.251 4.591 4.340 -0.000 0.000 0.269 3 R C 1.225 177.547 176.300 0.037 0.000 1.048 3 R CA 0.371 56.492 56.100 0.035 0.000 1.173 3 R CB 0.474 30.795 30.300 0.035 0.000 1.070 3 R HN 0.468 nan 8.270 nan 0.000 0.498 4 K N 1.923 122.341 120.400 0.029 0.000 2.005 4 K HA 0.066 4.386 4.320 -0.000 0.000 0.206 4 K C 1.675 178.291 176.600 0.027 0.000 1.044 4 K CA 1.798 58.100 56.287 0.025 0.000 0.942 4 K CB -0.423 32.088 32.500 0.019 0.000 0.727 4 K HN 0.666 nan 8.250 nan 0.000 0.439 5 A N 0.456 123.292 122.820 0.027 0.000 2.194 5 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 5 A C 1.759 179.368 177.584 0.040 0.000 1.162 5 A CA 1.254 53.308 52.037 0.028 0.000 0.674 5 A CB -0.697 18.319 19.000 0.026 0.000 0.789 5 A HN 0.333 nan 8.150 nan 0.000 0.470 6 L N -0.996 120.259 121.223 0.053 0.000 2.585 6 L HA 0.222 4.562 4.340 -0.000 0.000 0.226 6 L C 0.848 177.768 176.870 0.082 0.000 1.113 6 L CA 0.067 54.959 54.840 0.087 0.000 0.876 6 L CB 0.079 42.201 42.059 0.105 0.000 1.072 6 L HN 0.323 nan 8.230 nan 0.000 0.468 7 I N 0.238 120.833 120.570 0.042 0.000 3.838 7 I HA -0.065 4.105 4.170 -0.000 0.000 0.320 7 I C 1.652 177.760 176.117 -0.015 0.000 1.429 7 I CA 0.230 61.537 61.300 0.011 0.000 1.223 7 I CB -0.215 37.792 38.000 0.011 0.000 1.147 7 I HN 0.320 nan 8.210 nan 0.000 0.410 8 E N 1.169 121.367 120.200 -0.004 0.000 2.481 8 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 8 E C 1.962 178.529 176.600 -0.054 0.000 1.047 8 E CA 0.070 56.462 56.400 -0.013 0.000 0.867 8 E CB 0.009 29.717 29.700 0.013 0.000 0.858 8 E HN 0.228 nan 8.360 nan 0.000 0.513 9 K N 1.674 122.003 120.400 -0.117 0.000 2.286 9 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 9 K C 1.662 178.153 176.600 -0.182 0.000 1.045 9 K CA 1.171 57.298 56.287 -0.267 0.000 0.935 9 K CB -0.297 31.843 32.500 -0.599 0.000 0.737 9 K HN 0.264 nan 8.250 nan 0.000 0.460 10 A N 1.165 123.917 122.820 -0.114 0.000 2.259 10 A HA -0.093 4.227 4.320 -0.000 0.000 0.212 10 A C 0.922 178.468 177.584 -0.063 0.000 1.178 10 A CA 0.393 52.382 52.037 -0.079 0.000 0.734 10 A CB -0.353 18.616 19.000 -0.052 0.000 0.774 10 A HN 0.197 nan 8.150 nan 0.000 0.481 11 K N 1.403 121.765 120.400 -0.064 0.000 2.253 11 K HA 0.033 4.353 4.320 -0.000 0.000 0.273 11 K C 1.019 177.591 176.600 -0.046 0.000 1.118 11 K CA 0.028 56.287 56.287 -0.046 0.000 1.100 11 K CB 0.139 32.617 32.500 -0.037 0.000 0.932 11 K HN 0.259 nan 8.250 nan 0.000 0.433 12 R N 0.965 121.442 120.500 -0.039 0.000 2.200 12 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 12 R C 0.460 176.740 176.300 -0.034 0.000 1.127 12 R CA 1.261 57.340 56.100 -0.035 0.000 0.989 12 R CB -0.876 29.406 30.300 -0.030 0.000 0.869 12 R HN 0.661 nan 8.270 nan 0.000 0.459 13 T N -0.387 114.144 114.554 -0.038 0.000 3.281 13 T HA 0.283 4.633 4.350 -0.000 0.000 0.359 13 T C -1.496 173.174 174.700 -0.049 0.000 1.459 13 T CA -1.684 60.387 62.100 -0.047 0.000 1.114 13 T CB 1.604 70.440 68.868 -0.052 0.000 1.162 13 T HN -0.014 nan 8.240 nan 0.000 0.665 14 P HA -0.031 nan 4.420 nan 0.000 0.221 14 P C 0.813 178.084 177.300 -0.048 0.000 1.150 14 P CA 0.865 63.958 63.100 -0.012 0.000 0.800 14 P CB 0.228 31.943 31.700 0.025 0.000 0.787 15 K N -3.101 117.212 120.400 -0.145 0.000 3.178 15 K HA -0.116 4.204 4.320 -0.000 0.000 0.341 15 K C -0.832 175.365 176.600 -0.671 0.000 0.691 15 K CA 0.568 56.613 56.287 -0.404 0.000 1.493 15 K CB -1.233 31.028 32.500 -0.399 0.000 1.134 15 K HN 0.179 nan 8.250 nan 0.000 0.499 16 F N 1.209 121.169 119.950 0.017 0.000 2.915 16 F HA 0.240 4.767 4.527 -0.000 0.000 0.350 16 F C 0.821 176.634 175.800 0.022 0.000 1.248 16 F CA -0.663 57.348 58.000 0.018 0.000 1.084 16 F CB 1.553 40.565 39.000 0.020 0.000 1.391 16 F HN -0.090 nan 8.300 nan 0.000 0.548 17 K N 1.337 121.847 120.400 0.184 0.000 2.169 17 K HA -0.284 4.036 4.320 -0.000 0.000 0.213 17 K C 1.762 178.430 176.600 0.113 0.000 1.050 17 K CA 2.735 59.089 56.287 0.112 0.000 0.935 17 K CB -0.116 32.436 32.500 0.086 0.000 0.722 17 K HN 0.611 nan 8.250 nan 0.000 0.468 18 V N -1.438 118.552 119.914 0.128 0.000 2.594 18 V HA -0.183 3.937 4.120 -0.000 0.000 0.253 18 V C 1.754 177.920 176.094 0.120 0.000 1.069 18 V CA 1.729 64.087 62.300 0.097 0.000 1.082 18 V CB -0.770 31.089 31.823 0.059 0.000 0.680 18 V HN 0.268 nan 8.190 nan 0.000 0.469 19 R N 1.315 121.912 120.500 0.161 0.000 2.346 19 R HA 0.408 4.748 4.340 -0.000 0.000 0.199 19 R C 0.876 177.314 176.300 0.230 0.000 1.015 19 R CA 0.488 56.700 56.100 0.187 0.000 1.058 19 R CB -0.296 30.125 30.300 0.202 0.000 0.921 19 R HN 0.645 nan 8.270 nan 0.000 0.475 20 A N 1.344 124.265 122.820 0.168 0.000 2.327 20 A HA 0.392 4.712 4.320 -0.000 0.000 0.283 20 A C -0.716 177.001 177.584 0.222 0.000 1.127 20 A CA -0.360 51.749 52.037 0.119 0.000 0.810 20 A CB 0.132 19.161 19.000 0.049 0.000 1.066 20 A HN 0.347 nan 8.150 nan 0.000 0.492 21 Y N -0.428 119.890 120.300 0.029 0.000 2.323 21 Y HA 0.440 4.990 4.550 -0.000 0.000 0.322 21 Y C 0.810 176.729 175.900 0.032 0.000 1.133 21 Y CA -0.554 57.563 58.100 0.029 0.000 1.093 21 Y CB -0.273 38.203 38.460 0.028 0.000 1.203 21 Y HN 0.614 nan 8.280 nan 0.000 0.427 22 T N 1.279 115.905 114.554 0.121 0.000 2.515 22 T HA -0.340 4.010 4.350 -0.000 0.000 0.246 22 T C 0.487 175.217 174.700 0.050 0.000 1.268 22 T CA 2.276 64.419 62.100 0.072 0.000 1.136 22 T CB -0.523 68.409 68.868 0.107 0.000 0.847 22 T HN 0.797 nan 8.240 nan 0.000 0.442 23 R N -0.602 119.978 120.500 0.135 0.000 1.113 23 R HA -0.145 4.195 4.340 -0.000 0.000 0.421 23 R C -0.072 176.278 176.300 0.084 0.000 1.359 23 R CA 0.038 56.210 56.100 0.120 0.000 1.299 23 R CB -1.161 29.170 30.300 0.052 0.000 3.643 23 R HN 0.658 nan 8.270 nan 0.000 0.496 24 C N 3.646 122.998 119.300 0.088 0.000 2.648 24 C HA 0.118 4.578 4.460 -0.000 0.000 0.419 24 C C 2.357 177.379 174.990 0.053 0.000 1.352 24 C CA 0.366 59.429 59.018 0.075 0.000 1.816 24 C CB 0.371 28.151 27.740 0.067 0.000 2.598 24 C HN 0.627 nan 8.230 nan 0.000 0.598 25 V N 6.153 126.098 119.914 0.052 0.000 2.490 25 V HA -0.117 4.003 4.120 -0.000 0.000 0.250 25 V C 2.373 178.485 176.094 0.030 0.000 1.061 25 V CA 2.469 64.791 62.300 0.036 0.000 1.064 25 V CB -0.667 31.181 31.823 0.042 0.000 0.670 25 V HN 0.978 nan 8.190 nan 0.000 0.461 26 R N -1.114 119.406 120.500 0.033 0.000 2.189 26 R HA 0.037 4.377 4.340 -0.000 0.000 0.203 26 R C 1.909 178.223 176.300 0.024 0.000 1.012 26 R CA 1.335 57.450 56.100 0.025 0.000 1.015 26 R CB 0.083 30.395 30.300 0.021 0.000 0.938 26 R HN 0.781 nan 8.270 nan 0.000 0.472 27 C N -4.468 114.850 119.300 0.029 0.000 4.111 27 C HA 0.582 5.042 4.460 -0.000 0.000 0.443 27 C C 1.374 176.387 174.990 0.037 0.000 1.586 27 C CA 0.227 59.263 59.018 0.030 0.000 2.085 27 C CB 0.809 28.566 27.740 0.028 0.000 3.126 27 C HN 0.509 nan 8.230 nan 0.000 0.684 28 G N 1.323 110.150 108.800 0.046 0.000 2.232 28 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.226 28 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.226 28 G C 0.172 175.121 174.900 0.081 0.000 0.996 28 G CA 0.215 45.351 45.100 0.059 0.000 0.626 28 G HN 0.754 nan 8.290 nan 0.000 0.509 29 R N 1.778 122.321 120.500 0.071 0.000 2.763 29 R HA 0.368 4.708 4.340 -0.000 0.000 0.348 29 R C 1.720 178.082 176.300 0.102 0.000 0.826 29 R CA 1.502 57.647 56.100 0.076 0.000 1.109 29 R CB -0.120 30.219 30.300 0.064 0.000 0.889 29 R HN 0.812 nan 8.270 nan 0.000 0.402 30 A N 5.866 128.753 122.820 0.112 0.000 1.835 30 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 30 A C 0.604 178.253 177.584 0.107 0.000 1.199 30 A CA 1.053 53.176 52.037 0.142 0.000 0.615 30 A CB -0.263 18.795 19.000 0.096 0.000 0.838 30 A HN 0.731 nan 8.150 nan 0.000 0.444 31 R N -0.406 120.136 120.500 0.070 0.000 2.694 31 R HA 0.295 4.635 4.340 -0.000 0.000 0.268 31 R C 0.405 176.757 176.300 0.087 0.000 1.061 31 R CA 0.616 56.752 56.100 0.061 0.000 1.133 31 R CB 0.106 30.430 30.300 0.039 0.000 1.020 31 R HN 0.481 nan 8.270 nan 0.000 0.475 32 S N -0.882 114.869 115.700 0.086 0.000 3.476 32 S HA -0.125 4.345 4.470 -0.000 0.000 0.309 32 S C 0.255 175.000 174.600 0.241 0.000 1.222 32 S CA 0.864 59.148 58.200 0.140 0.000 0.922 32 S CB -1.534 61.761 63.200 0.157 0.000 1.023 32 S HN 0.604 nan 8.310 nan 0.000 0.591 33 V N 0.156 120.180 119.914 0.183 0.000 2.352 33 V HA 0.456 4.576 4.120 -0.000 0.000 0.253 33 V C 0.624 176.879 176.094 0.269 0.000 1.083 33 V CA -0.861 61.573 62.300 0.224 0.000 0.993 33 V CB -0.931 30.989 31.823 0.161 0.000 1.111 33 V HN 0.254 nan 8.190 nan 0.000 0.490 34 Y N 3.616 123.990 120.300 0.123 0.000 2.546 34 Y HA 0.218 4.768 4.550 -0.000 0.000 0.351 34 Y C 1.742 177.754 175.900 0.186 0.000 1.266 34 Y CA 0.005 58.208 58.100 0.172 0.000 1.487 34 Y CB 0.455 39.065 38.460 0.250 0.000 1.365 34 Y HN 0.529 nan 8.280 nan 0.000 0.642 35 R N 0.306 121.000 120.500 0.324 0.000 2.074 35 R HA -0.032 4.308 4.340 -0.000 0.000 0.218 35 R C 1.796 178.220 176.300 0.206 0.000 1.137 35 R CA 0.546 56.773 56.100 0.211 0.000 0.998 35 R CB -0.370 30.012 30.300 0.137 0.000 0.895 35 R HN 0.634 nan 8.270 nan 0.000 0.442 36 F N 0.277 120.269 119.950 0.070 0.000 2.605 36 F HA -0.119 4.408 4.527 -0.000 0.000 0.296 36 F C 0.570 176.111 175.800 -0.433 0.000 1.146 36 F CA 1.269 59.166 58.000 -0.171 0.000 1.478 36 F CB 0.192 39.068 39.000 -0.208 0.000 1.107 36 F HN -0.042 nan 8.300 nan 0.000 0.600 37 F N -1.958 118.125 119.950 0.222 0.000 2.815 37 F HA 0.292 4.819 4.527 0.000 0.000 0.328 37 F C 1.925 177.764 175.800 0.065 0.000 0.982 37 F CA 0.481 58.557 58.000 0.126 0.000 1.154 37 F CB 0.013 39.092 39.000 0.132 0.000 0.980 37 F HN -0.175 nan 8.300 nan 0.000 0.603 38 G N 1.670 110.625 108.800 0.258 0.000 2.212 38 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.266 38 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.266 38 G C 0.237 175.232 174.900 0.157 0.000 0.978 38 G CA 0.410 45.604 45.100 0.158 0.000 0.632 38 G HN 0.238 nan 8.290 nan 0.000 0.537 39 L N 0.597 121.940 121.223 0.199 0.000 2.416 39 L HA 0.609 4.949 4.340 -0.000 0.000 0.262 39 L C 1.719 178.656 176.870 0.111 0.000 1.093 39 L CA -0.717 54.189 54.840 0.109 0.000 0.801 39 L CB 1.116 43.192 42.059 0.029 0.000 1.191 39 L HN 0.519 nan 8.230 nan 0.000 0.459 40 C N -0.129 119.209 119.300 0.064 0.000 2.362 40 C HA 0.413 4.873 4.460 -0.000 0.000 0.363 40 C C 1.808 176.806 174.990 0.013 0.000 1.220 40 C CA -0.852 58.220 59.018 0.089 0.000 2.379 40 C CB 1.059 28.843 27.740 0.073 0.000 2.351 40 C HN 1.005 nan 8.230 nan 0.000 0.582 41 R N 1.198 121.740 120.500 0.069 0.000 2.139 41 R HA -0.128 4.212 4.340 -0.000 0.000 0.243 41 R C 1.417 177.671 176.300 -0.075 0.000 1.145 41 R CA 2.386 58.476 56.100 -0.017 0.000 0.976 41 R CB -0.699 29.676 30.300 0.124 0.000 0.866 41 R HN 0.835 nan 8.270 nan 0.000 0.449 42 I N 0.619 121.171 120.570 -0.029 0.000 2.162 42 I HA -0.267 3.903 4.170 -0.000 0.000 0.238 42 I C 2.309 178.391 176.117 -0.058 0.000 1.076 42 I CA 1.225 62.508 61.300 -0.029 0.000 1.353 42 I CB -0.512 37.488 38.000 -0.000 0.000 1.063 42 I HN 0.301 nan 8.210 nan 0.000 0.408 43 C N 0.831 120.096 119.300 -0.059 0.000 2.413 43 C HA -0.153 4.307 4.460 -0.000 0.000 0.276 43 C C 2.694 177.594 174.990 -0.150 0.000 1.248 43 C CA 0.019 58.995 59.018 -0.070 0.000 1.742 43 C CB -1.256 26.457 27.740 -0.044 0.000 2.017 43 C HN 0.545 nan 8.230 nan 0.000 0.481 44 L N 1.901 122.980 121.223 -0.241 0.000 2.051 44 L HA -0.167 4.173 4.340 -0.000 0.000 0.214 44 L C 2.579 179.221 176.870 -0.379 0.000 1.076 44 L CA 1.944 56.522 54.840 -0.438 0.000 0.758 44 L CB -1.218 40.470 42.059 -0.618 0.000 0.890 44 L HN 0.330 nan 8.230 nan 0.000 0.433 45 R N -0.665 119.673 120.500 -0.270 0.000 2.062 45 R HA -0.100 4.240 4.340 -0.000 0.000 0.226 45 R C 2.166 178.359 176.300 -0.178 0.000 1.125 45 R CA 1.339 57.283 56.100 -0.260 0.000 0.966 45 R CB -0.074 30.162 30.300 -0.106 0.000 0.861 45 R HN 0.541 nan 8.270 nan 0.000 0.433 46 E N 0.568 120.754 120.200 -0.023 0.000 2.033 46 E HA -0.267 4.083 4.350 -0.000 0.000 0.199 46 E C 2.091 178.704 176.600 0.022 0.000 1.011 46 E CA 1.717 58.157 56.400 0.067 0.000 0.815 46 E CB -0.275 29.440 29.700 0.025 0.000 0.755 46 E HN 0.318 nan 8.360 nan 0.000 0.451 47 L N 0.568 121.758 121.223 -0.056 0.000 2.046 47 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 47 L C 2.619 179.437 176.870 -0.087 0.000 1.077 47 L CA 0.942 55.748 54.840 -0.057 0.000 0.747 47 L CB -0.533 41.485 42.059 -0.069 0.000 0.896 47 L HN 0.168 nan 8.230 nan 0.000 0.432 48 A N -1.042 121.657 122.820 -0.202 0.000 2.024 48 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 48 A C 2.031 179.507 177.584 -0.180 0.000 1.164 48 A CA 1.396 53.296 52.037 -0.227 0.000 0.643 48 A CB -0.645 18.141 19.000 -0.357 0.000 0.806 48 A HN 0.433 nan 8.150 nan 0.000 0.451 49 H N -0.048 118.997 119.070 -0.043 0.000 2.403 49 H HA 0.039 4.595 4.556 0.000 0.000 0.298 49 H C 1.694 177.012 175.328 -0.016 0.000 1.059 49 H CA 1.331 57.363 56.048 -0.026 0.000 1.363 49 H CB -0.024 29.721 29.762 -0.028 0.000 1.410 49 H HN 0.408 nan 8.280 nan 0.000 0.528 50 K N -0.133 120.326 120.400 0.099 0.000 2.148 50 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 50 K C 1.400 178.024 176.600 0.040 0.000 1.050 50 K CA 0.960 57.280 56.287 0.056 0.000 0.942 50 K CB 0.080 32.601 32.500 0.036 0.000 0.724 50 K HN 0.499 nan 8.250 nan 0.000 0.446 51 G N 1.123 109.941 108.800 0.030 0.000 2.176 51 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.232 51 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.232 51 G C 0.755 175.672 174.900 0.029 0.000 0.986 51 G CA 0.342 45.458 45.100 0.027 0.000 0.643 51 G HN 0.374 nan 8.290 nan 0.000 0.522 52 Q N -0.426 119.390 119.800 0.026 0.000 2.500 52 Q HA 0.187 4.527 4.340 -0.000 0.000 0.213 52 Q C 0.913 176.946 176.000 0.056 0.000 0.974 52 Q CA 0.501 56.325 55.803 0.034 0.000 0.918 52 Q CB 0.092 28.847 28.738 0.028 0.000 0.980 52 Q HN 0.559 nan 8.270 nan 0.000 0.505 53 L N 3.629 124.888 121.223 0.059 0.000 2.272 53 L HA 0.310 4.650 4.340 -0.000 0.000 0.284 53 L C -2.095 174.850 176.870 0.126 0.000 1.045 53 L CA -1.977 52.940 54.840 0.129 0.000 0.842 53 L CB 0.579 42.706 42.059 0.113 0.000 1.224 53 L HN -0.115 nan 8.230 nan 0.000 0.430 54 P HA 0.025 nan 4.420 nan 0.000 0.263 54 P C 0.841 178.207 177.300 0.110 0.000 1.195 54 P CA 0.904 64.060 63.100 0.094 0.000 0.762 54 P CB 1.365 33.110 31.700 0.075 0.000 0.799 55 G N 2.322 111.168 108.800 0.077 0.000 2.454 55 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.225 55 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.225 55 G C 0.160 175.097 174.900 0.062 0.000 1.138 55 G CA 0.063 45.204 45.100 0.068 0.000 0.667 55 G HN 0.569 nan 8.290 nan 0.000 0.512 56 V N 1.969 121.939 119.914 0.093 0.000 2.953 56 V HA 0.401 4.521 4.120 -0.000 0.000 0.304 56 V C 0.821 176.926 176.094 0.018 0.000 1.138 56 V CA 1.559 63.896 62.300 0.062 0.000 1.266 56 V CB 1.176 33.031 31.823 0.054 0.000 0.923 56 V HN 0.876 nan 8.190 nan 0.000 0.505 57 R N 2.331 122.831 120.500 -0.000 0.000 2.728 57 R HA 0.222 4.562 4.340 -0.000 0.000 0.259 57 R C -1.249 175.058 176.300 0.011 0.000 1.057 57 R CA -0.967 55.136 56.100 0.005 0.000 0.908 57 R CB 1.066 31.377 30.300 0.018 0.000 1.259 57 R HN 0.606 nan 8.270 nan 0.000 0.472 58 K N 2.039 122.454 120.400 0.025 0.000 2.430 58 K HA 0.102 4.422 4.320 -0.000 0.000 0.280 58 K C -0.110 176.540 176.600 0.083 0.000 1.063 58 K CA 0.368 56.685 56.287 0.049 0.000 1.071 58 K CB 0.846 33.384 32.500 0.063 0.000 0.899 58 K HN 0.591 nan 8.250 nan 0.000 0.473 59 A N 2.437 125.331 122.820 0.124 0.000 2.332 59 A HA 0.414 4.734 4.320 -0.000 0.000 0.258 59 A C 0.158 177.930 177.584 0.313 0.000 1.087 59 A CA -0.172 52.001 52.037 0.225 0.000 0.802 59 A CB 0.677 19.861 19.000 0.305 0.000 1.042 59 A HN 0.638 nan 8.150 nan 0.000 0.489 60 S N 0.267 116.263 115.700 0.492 0.000 2.596 60 S HA 0.528 4.998 4.470 -0.000 0.000 0.305 60 S C -1.210 173.718 174.600 0.546 0.000 1.086 60 S CA 0.017 58.445 58.200 0.380 0.000 0.909 60 S CB -0.380 62.915 63.200 0.159 0.000 1.106 60 S HN 1.859 nan 8.310 nan 0.000 0.450 61 W N 0.000 121.301 121.300 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 57.346 57.345 0.002 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