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 1hr0_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 0.040 0.000 1.274 2 A CA 0.000 52.067 52.037 0.049 0.000 0.836 2 A CB 0.000 19.026 19.000 0.043 0.000 0.831 3 R N 0.589 121.113 120.500 0.041 0.000 2.500 3 R HA 0.547 4.887 4.340 0.000 0.000 0.277 3 R C 1.141 177.462 176.300 0.034 0.000 1.026 3 R CA -0.452 55.667 56.100 0.032 0.000 1.058 3 R CB 0.805 31.123 30.300 0.030 0.000 1.078 3 R HN 0.340 nan 8.270 nan 0.000 0.509 4 K N 1.393 121.809 120.400 0.026 0.000 2.034 4 K HA -0.296 4.024 4.320 0.000 0.000 0.214 4 K C 1.954 178.569 176.600 0.026 0.000 1.051 4 K CA 2.208 58.508 56.287 0.022 0.000 0.931 4 K CB -0.339 32.171 32.500 0.017 0.000 0.715 4 K HN 0.705 nan 8.250 nan 0.000 0.446 5 A N 1.493 124.330 122.820 0.028 0.000 1.915 5 A HA -0.205 4.115 4.320 0.000 0.000 0.220 5 A C 1.949 179.561 177.584 0.046 0.000 1.198 5 A CA 1.569 53.625 52.037 0.032 0.000 0.647 5 A CB -0.777 18.241 19.000 0.030 0.000 0.825 5 A HN 0.278 nan 8.150 nan 0.000 0.456 6 L N -0.312 120.946 121.223 0.059 0.000 2.675 6 L HA 0.083 4.423 4.340 0.000 0.000 0.238 6 L C 0.190 177.120 176.870 0.099 0.000 1.155 6 L CA 0.308 55.205 54.840 0.096 0.000 0.881 6 L CB -0.307 41.814 42.059 0.104 0.000 1.008 6 L HN 0.393 nan 8.230 nan 0.000 0.443 7 I N 0.460 121.059 120.570 0.048 0.000 2.966 7 I HA 0.010 4.180 4.170 0.000 0.000 0.323 7 I C 1.149 177.260 176.117 -0.010 0.000 1.253 7 I CA 0.152 61.457 61.300 0.009 0.000 1.089 7 I CB 0.132 38.135 38.000 0.005 0.000 1.812 7 I HN 0.252 nan 8.210 nan 0.000 0.534 8 E N 1.484 121.683 120.200 -0.002 0.000 2.501 8 E HA 0.032 4.382 4.350 0.000 0.000 0.200 8 E C 1.476 178.045 176.600 -0.052 0.000 1.016 8 E CA -0.277 56.121 56.400 -0.003 0.000 0.921 8 E CB 0.416 30.138 29.700 0.037 0.000 1.034 8 E HN 0.240 nan 8.360 nan 0.000 0.468 9 K N 1.930 122.240 120.400 -0.149 0.000 2.007 9 K HA 0.021 4.341 4.320 0.000 0.000 0.206 9 K C 1.962 178.446 176.600 -0.193 0.000 1.047 9 K CA 1.399 57.491 56.287 -0.326 0.000 0.937 9 K CB -0.410 31.685 32.500 -0.675 0.000 0.718 9 K HN 0.174 nan 8.250 nan 0.000 0.438 10 A N 1.981 124.719 122.820 -0.138 0.000 2.042 10 A HA -0.182 4.138 4.320 0.000 0.000 0.222 10 A C 1.284 178.831 177.584 -0.063 0.000 1.167 10 A CA 1.081 53.067 52.037 -0.086 0.000 0.649 10 A CB -0.523 18.443 19.000 -0.057 0.000 0.809 10 A HN 0.420 nan 8.150 nan 0.000 0.457 11 K N 0.623 120.989 120.400 -0.058 0.000 2.382 11 K HA 0.018 4.338 4.320 0.000 0.000 0.286 11 K C 0.878 177.458 176.600 -0.033 0.000 1.062 11 K CA -0.419 55.847 56.287 -0.035 0.000 1.000 11 K CB 0.318 32.806 32.500 -0.020 0.000 0.954 11 K HN 0.220 nan 8.250 nan 0.000 0.470 12 R N 1.833 122.317 120.500 -0.027 0.000 2.132 12 R HA -0.106 4.234 4.340 0.000 0.000 0.233 12 R C 0.311 176.603 176.300 -0.014 0.000 1.125 12 R CA 1.496 57.582 56.100 -0.022 0.000 0.914 12 R CB -1.486 28.801 30.300 -0.021 0.000 0.845 12 R HN 0.730 nan 8.270 nan 0.000 0.431 13 T N 3.639 118.184 114.554 -0.016 0.000 2.454 13 T HA -0.079 4.271 4.350 0.000 0.000 0.199 13 T C -1.491 173.210 174.700 0.001 0.000 1.231 13 T CA 0.201 62.291 62.100 -0.016 0.000 3.885 13 T CB -0.066 68.794 68.868 -0.013 0.000 0.589 13 T HN 0.365 nan 8.240 nan 0.000 0.207 14 P HA 0.092 nan 4.420 nan 0.000 0.234 14 P C 0.926 178.257 177.300 0.051 0.000 1.175 14 P CA 0.299 63.430 63.100 0.052 0.000 0.801 14 P CB 0.330 32.065 31.700 0.058 0.000 0.891 15 K N -1.718 118.626 120.400 -0.093 0.000 3.507 15 K HA -0.192 4.128 4.320 0.000 0.000 0.287 15 K C -0.977 175.143 176.600 -0.800 0.000 0.922 15 K CA 1.264 57.334 56.287 -0.361 0.000 1.216 15 K CB -1.171 31.217 32.500 -0.186 0.000 1.428 15 K HN 0.214 nan 8.250 nan 0.000 0.453 16 F N 0.204 120.165 119.950 0.019 0.000 2.670 16 F HA 0.183 4.710 4.527 0.000 0.000 0.332 16 F C 0.429 176.243 175.800 0.023 0.000 1.179 16 F CA -0.600 57.411 58.000 0.018 0.000 1.076 16 F CB 1.277 40.288 39.000 0.018 0.000 1.322 16 F HN -0.107 nan 8.300 nan 0.000 0.515 17 K N -0.139 120.362 120.400 0.168 0.000 2.585 17 K HA -0.015 4.305 4.320 0.000 0.000 0.194 17 K C 0.809 177.478 176.600 0.114 0.000 1.037 17 K CA 1.482 57.836 56.287 0.110 0.000 0.964 17 K CB -0.447 32.094 32.500 0.069 0.000 0.787 17 K HN 0.512 nan 8.250 nan 0.000 0.488 18 V N -1.875 118.121 119.914 0.137 0.000 3.406 18 V HA 0.107 4.227 4.120 0.000 0.000 0.263 18 V C 1.443 177.598 176.094 0.101 0.000 1.172 18 V CA 0.284 62.641 62.300 0.094 0.000 1.140 18 V CB -0.618 31.239 31.823 0.057 0.000 0.784 18 V HN 0.249 nan 8.190 nan 0.000 0.467 19 R N 1.396 121.981 120.500 0.142 0.000 2.363 19 R HA 0.519 4.859 4.340 0.000 0.000 0.236 19 R C 0.788 177.230 176.300 0.238 0.000 0.966 19 R CA 0.473 56.672 56.100 0.164 0.000 1.100 19 R CB 0.072 30.480 30.300 0.180 0.000 1.125 19 R HN 0.558 nan 8.270 nan 0.000 0.514 20 A N 1.587 124.517 122.820 0.184 0.000 2.351 20 A HA 0.370 4.690 4.320 0.000 0.000 0.257 20 A C -0.530 177.218 177.584 0.273 0.000 1.087 20 A CA -0.153 51.979 52.037 0.159 0.000 0.798 20 A CB 0.089 19.140 19.000 0.084 0.000 1.033 20 A HN 0.423 nan 8.150 nan 0.000 0.488 21 Y N -0.834 119.481 120.300 0.025 0.000 2.262 21 Y HA 0.364 4.914 4.550 0.000 0.000 0.317 21 Y C 0.716 176.631 175.900 0.025 0.000 1.230 21 Y CA -0.468 57.645 58.100 0.023 0.000 1.166 21 Y CB -0.653 37.819 38.460 0.020 0.000 1.254 21 Y HN 1.083 nan 8.280 nan 0.000 0.405 22 T N 0.362 114.992 114.554 0.127 0.000 1.881 22 T HA -0.366 3.984 4.350 0.000 0.000 0.144 22 T C 0.384 175.101 174.700 0.028 0.000 1.872 22 T CA 1.705 63.850 62.100 0.075 0.000 0.930 22 T CB -0.735 68.198 68.868 0.107 0.000 0.811 22 T HN 1.085 nan 8.240 nan 0.000 0.402 23 R N -0.497 120.063 120.500 0.099 0.000 0.970 23 R HA -0.111 4.229 4.340 0.000 0.000 0.431 23 R C -0.088 176.246 176.300 0.057 0.000 1.364 23 R CA 0.313 56.458 56.100 0.075 0.000 1.167 23 R CB -1.617 28.670 30.300 -0.021 0.000 3.395 23 R HN 0.926 nan 8.270 nan 0.000 0.514 24 C N 2.175 121.513 119.300 0.064 0.000 2.601 24 C HA 0.286 4.746 4.460 0.000 0.000 0.409 24 C C 2.037 177.053 174.990 0.043 0.000 1.293 24 C CA 0.194 59.248 59.018 0.060 0.000 2.101 24 C CB 0.526 28.301 27.740 0.058 0.000 2.639 24 C HN 0.539 nan 8.230 nan 0.000 0.592 25 V N 6.687 126.629 119.914 0.047 0.000 3.490 25 V HA 0.222 4.342 4.120 0.000 0.000 0.315 25 V C 1.407 177.522 176.094 0.035 0.000 1.284 25 V CA 1.307 63.628 62.300 0.035 0.000 1.233 25 V CB -1.351 30.496 31.823 0.040 0.000 1.101 25 V HN 0.992 nan 8.190 nan 0.000 0.425 26 R N -1.359 119.163 120.500 0.036 0.000 2.851 26 R HA 0.072 4.412 4.340 0.000 0.000 0.177 26 R C 1.723 178.040 176.300 0.029 0.000 0.888 26 R CA 1.161 57.280 56.100 0.032 0.000 1.326 26 R CB 0.111 30.432 30.300 0.036 0.000 1.668 26 R HN 0.578 nan 8.270 nan 0.000 0.575 27 C N -1.600 117.719 119.300 0.033 0.000 3.364 27 C HA 0.613 5.073 4.460 0.000 0.000 0.340 27 C C 1.451 176.463 174.990 0.036 0.000 1.336 27 C CA 0.447 59.484 59.018 0.032 0.000 1.778 27 C CB 0.682 28.441 27.740 0.031 0.000 2.398 27 C HN 0.675 nan 8.230 nan 0.000 0.667 28 G N 1.254 110.079 108.800 0.042 0.000 2.176 28 G HA2 -0.284 3.676 3.960 0.000 0.000 0.253 28 G HA3 -0.284 3.676 3.960 0.000 0.000 0.253 28 G C 0.224 175.164 174.900 0.066 0.000 0.979 28 G CA 0.351 45.481 45.100 0.049 0.000 0.641 28 G HN 0.749 nan 8.290 nan 0.000 0.530 29 R N 1.229 121.765 120.500 0.060 0.000 2.842 29 R HA 0.480 4.820 4.340 0.000 0.000 0.260 29 R C 1.870 178.218 176.300 0.081 0.000 1.495 29 R CA 1.157 57.295 56.100 0.063 0.000 1.024 29 R CB -0.566 29.767 30.300 0.055 0.000 1.147 29 R HN 0.699 nan 8.270 nan 0.000 0.553 30 A N 3.602 126.483 122.820 0.102 0.000 2.076 30 A HA -0.187 4.133 4.320 0.000 0.000 0.220 30 A C 2.031 179.671 177.584 0.092 0.000 1.160 30 A CA 1.445 53.566 52.037 0.140 0.000 0.653 30 A CB -0.251 18.862 19.000 0.187 0.000 0.801 30 A HN 0.684 nan 8.150 nan 0.000 0.455 31 R N -0.919 119.617 120.500 0.060 0.000 2.115 31 R HA 0.034 4.374 4.340 0.000 0.000 0.230 31 R C 0.777 177.096 176.300 0.031 0.000 1.111 31 R CA 1.453 57.575 56.100 0.036 0.000 0.976 31 R CB -0.062 30.255 30.300 0.028 0.000 0.870 31 R HN 0.321 nan 8.270 nan 0.000 0.445 32 S N -0.342 115.387 115.700 0.047 0.000 2.612 32 S HA 0.203 4.673 4.470 0.000 0.000 0.203 32 S C -1.271 173.376 174.600 0.079 0.000 0.965 32 S CA -0.649 57.572 58.200 0.035 0.000 1.157 32 S CB 0.541 63.773 63.200 0.053 0.000 1.526 32 S HN -0.000 nan 8.310 nan 0.000 0.423 33 V N 3.447 123.406 119.914 0.074 0.000 2.390 33 V HA 0.179 4.299 4.120 0.000 0.000 0.260 33 V C -0.198 175.979 176.094 0.140 0.000 1.043 33 V CA -0.057 62.316 62.300 0.123 0.000 1.047 33 V CB -1.203 30.684 31.823 0.107 0.000 1.066 33 V HN 0.555 nan 8.190 nan 0.000 0.481 34 Y N 5.392 125.729 120.300 0.062 0.000 2.674 34 Y HA 0.134 4.684 4.550 0.000 0.000 0.354 34 Y C 1.750 177.789 175.900 0.231 0.000 1.089 34 Y CA 0.098 58.267 58.100 0.115 0.000 1.444 34 Y CB -0.139 38.350 38.460 0.049 0.000 1.187 34 Y HN 0.556 nan 8.280 nan 0.000 0.523 35 R N 1.597 122.271 120.500 0.289 0.000 2.234 35 R HA -0.356 3.984 4.340 0.000 0.000 0.241 35 R C 1.856 178.355 176.300 0.331 0.000 1.115 35 R CA 2.533 58.783 56.100 0.250 0.000 0.913 35 R CB -0.869 29.540 30.300 0.181 0.000 0.911 35 R HN 0.720 nan 8.270 nan 0.000 0.430 36 F N 0.044 120.132 119.950 0.230 0.000 2.167 36 F HA -0.297 4.230 4.527 0.000 0.000 0.301 36 F C 1.477 177.274 175.800 -0.005 0.000 1.066 36 F CA 1.748 59.809 58.000 0.101 0.000 1.285 36 F CB -0.007 39.053 39.000 0.099 0.000 1.032 36 F HN 0.023 nan 8.300 nan 0.000 0.495 37 F N -1.595 118.545 119.950 0.316 0.000 2.711 37 F HA 0.381 4.908 4.527 0.000 0.000 0.296 37 F C 1.966 177.827 175.800 0.102 0.000 1.096 37 F CA 0.436 58.552 58.000 0.192 0.000 1.280 37 F CB -0.451 38.657 39.000 0.181 0.000 1.060 37 F HN -0.113 nan 8.300 nan 0.000 0.608 38 G N 1.423 110.421 108.800 0.330 0.000 2.132 38 G HA2 -0.249 3.711 3.960 0.000 0.000 0.234 38 G HA3 -0.249 3.711 3.960 0.000 0.000 0.234 38 G C -0.153 174.848 174.900 0.169 0.000 0.989 38 G CA -0.030 45.183 45.100 0.188 0.000 0.676 38 G HN 0.252 nan 8.290 nan 0.000 0.522 39 L N 0.453 121.796 121.223 0.200 0.000 2.334 39 L HA 0.610 4.950 4.340 0.000 0.000 0.273 39 L C 1.674 178.601 176.870 0.095 0.000 1.013 39 L CA -1.015 53.886 54.840 0.101 0.000 0.816 39 L CB 1.656 43.727 42.059 0.019 0.000 1.278 39 L HN 0.492 nan 8.230 nan 0.000 0.431 40 C N 0.846 120.188 119.300 0.071 0.000 2.639 40 C HA 0.266 4.726 4.460 0.000 0.000 0.360 40 C C 1.985 177.017 174.990 0.070 0.000 1.351 40 C CA -0.587 58.487 59.018 0.093 0.000 2.408 40 C CB 0.515 28.294 27.740 0.065 0.000 2.517 40 C HN 1.053 nan 8.230 nan 0.000 0.696 41 R N 0.939 121.513 120.500 0.123 0.000 2.159 41 R HA -0.065 4.275 4.340 0.000 0.000 0.237 41 R C 1.470 177.757 176.300 -0.022 0.000 1.131 41 R CA 2.155 58.308 56.100 0.087 0.000 0.982 41 R CB -0.642 29.751 30.300 0.156 0.000 0.868 41 R HN 0.828 nan 8.270 nan 0.000 0.453 42 I N 0.429 120.999 120.570 0.000 0.000 2.188 42 I HA -0.240 3.930 4.170 0.000 0.000 0.237 42 I C 2.217 178.316 176.117 -0.030 0.000 1.073 42 I CA 1.034 62.330 61.300 -0.007 0.000 1.359 42 I CB -0.517 37.491 38.000 0.014 0.000 1.083 42 I HN 0.251 nan 8.210 nan 0.000 0.412 43 C N 0.903 120.189 119.300 -0.023 0.000 2.403 43 C HA -0.178 4.282 4.460 0.000 0.000 0.277 43 C C 2.707 177.645 174.990 -0.086 0.000 1.248 43 C CA 0.276 59.278 59.018 -0.028 0.000 1.762 43 C CB -1.168 26.569 27.740 -0.005 0.000 2.014 43 C HN 0.514 nan 8.230 nan 0.000 0.486 44 L N 1.552 122.673 121.223 -0.172 0.000 1.997 44 L HA -0.201 4.139 4.340 0.000 0.000 0.216 44 L C 2.636 179.332 176.870 -0.289 0.000 1.074 44 L CA 2.103 56.732 54.840 -0.351 0.000 0.763 44 L CB -1.162 40.568 42.059 -0.549 0.000 0.890 44 L HN 0.377 nan 8.230 nan 0.000 0.434 45 R N -0.576 119.791 120.500 -0.222 0.000 2.062 45 R HA -0.117 4.223 4.340 0.000 0.000 0.229 45 R C 2.144 178.382 176.300 -0.103 0.000 1.128 45 R CA 1.206 57.166 56.100 -0.234 0.000 0.960 45 R CB -0.028 30.194 30.300 -0.130 0.000 0.855 45 R HN 0.510 nan 8.270 nan 0.000 0.432 46 E N 0.577 120.788 120.200 0.019 0.000 2.035 46 E HA -0.288 4.062 4.350 0.000 0.000 0.204 46 E C 2.083 178.724 176.600 0.068 0.000 1.025 46 E CA 1.897 58.351 56.400 0.090 0.000 0.835 46 E CB -0.310 29.417 29.700 0.044 0.000 0.764 46 E HN 0.337 nan 8.360 nan 0.000 0.457 47 L N 0.517 121.744 121.223 0.007 0.000 1.994 47 L HA -0.199 4.141 4.340 0.000 0.000 0.208 47 L C 2.710 179.579 176.870 -0.002 0.000 1.071 47 L CA 1.064 55.912 54.840 0.014 0.000 0.745 47 L CB -0.660 41.408 42.059 0.016 0.000 0.892 47 L HN 0.171 nan 8.230 nan 0.000 0.431 48 A N -0.874 121.896 122.820 -0.084 0.000 1.997 48 A HA -0.274 4.046 4.320 0.000 0.000 0.221 48 A C 2.073 179.598 177.584 -0.100 0.000 1.172 48 A CA 1.775 53.740 52.037 -0.120 0.000 0.645 48 A CB -0.819 18.035 19.000 -0.243 0.000 0.813 48 A HN 0.468 nan 8.150 nan 0.000 0.454 49 H N -0.332 118.730 119.070 -0.013 0.000 2.395 49 H HA 0.016 4.572 4.556 0.000 0.000 0.299 49 H C 1.781 177.110 175.328 0.001 0.000 1.070 49 H CA 1.571 57.615 56.048 -0.007 0.000 1.356 49 H CB -0.062 29.693 29.762 -0.011 0.000 1.401 49 H HN 0.580 nan 8.280 nan 0.000 0.524 50 K N -0.468 120.007 120.400 0.125 0.000 2.366 50 K HA 0.045 4.365 4.320 0.000 0.000 0.198 50 K C 1.155 177.789 176.600 0.055 0.000 1.044 50 K CA 0.633 56.965 56.287 0.075 0.000 0.973 50 K CB 0.607 33.141 32.500 0.057 0.000 0.767 50 K HN 0.382 nan 8.250 nan 0.000 0.475 51 G N 1.455 110.285 108.800 0.050 0.000 2.159 51 G HA2 -0.284 3.676 3.960 0.000 0.000 0.227 51 G HA3 -0.284 3.676 3.960 0.000 0.000 0.227 51 G C 0.532 175.457 174.900 0.041 0.000 0.986 51 G CA 0.077 45.201 45.100 0.040 0.000 0.651 51 G HN 0.347 nan 8.290 nan 0.000 0.523 52 Q N -0.586 119.241 119.800 0.046 0.000 2.482 52 Q HA 0.276 4.616 4.340 0.000 0.000 0.209 52 Q C 0.820 176.863 176.000 0.072 0.000 0.961 52 Q CA 0.380 56.214 55.803 0.051 0.000 0.945 52 Q CB 0.138 28.906 28.738 0.049 0.000 1.012 52 Q HN 0.555 nan 8.270 nan 0.000 0.515 53 L N 3.337 124.610 121.223 0.083 0.000 2.283 53 L HA 0.338 4.678 4.340 0.000 0.000 0.281 53 L C -2.134 174.793 176.870 0.095 0.000 1.033 53 L CA -2.055 52.867 54.840 0.136 0.000 0.848 53 L CB 0.703 42.886 42.059 0.206 0.000 1.226 53 L HN -0.113 nan 8.230 nan 0.000 0.429 54 P HA -0.093 nan 4.420 nan 0.000 0.261 54 P C 0.860 178.186 177.300 0.043 0.000 1.165 54 P CA 0.603 63.730 63.100 0.045 0.000 0.759 54 P CB 0.569 32.287 31.700 0.030 0.000 0.772 55 G N 2.491 111.308 108.800 0.029 0.000 2.416 55 G HA2 -0.229 3.731 3.960 0.000 0.000 0.301 55 G HA3 -0.229 3.731 3.960 0.000 0.000 0.301 55 G C 0.163 175.074 174.900 0.017 0.000 0.985 55 G CA 0.065 45.176 45.100 0.018 0.000 0.934 55 G HN 0.522 nan 8.290 nan 0.000 0.513 56 V N 0.868 120.800 119.914 0.030 0.000 2.205 56 V HA 0.294 4.414 4.120 0.000 0.000 0.263 56 V C 1.175 177.266 176.094 -0.004 0.000 1.138 56 V CA -0.469 61.848 62.300 0.027 0.000 1.059 56 V CB 0.245 32.126 31.823 0.098 0.000 1.232 56 V HN 0.591 nan 8.190 nan 0.000 0.469 57 R N 1.879 122.372 120.500 -0.011 0.000 2.783 57 R HA 0.302 4.642 4.340 0.000 0.000 0.276 57 R C 0.250 176.537 176.300 -0.022 0.000 1.223 57 R CA -0.388 55.706 56.100 -0.010 0.000 1.173 57 R CB 0.546 30.844 30.300 -0.003 0.000 1.157 57 R HN 0.363 nan 8.270 nan 0.000 0.600 58 K N 0.689 121.088 120.400 -0.001 0.000 2.211 58 K HA 0.257 4.577 4.320 0.000 0.000 0.275 58 K C -0.587 176.040 176.600 0.046 0.000 1.024 58 K CA -0.394 55.900 56.287 0.011 0.000 0.887 58 K CB 1.763 34.283 32.500 0.034 0.000 1.084 58 K HN 0.641 nan 8.250 nan 0.000 0.463 59 A N 1.928 124.788 122.820 0.066 0.000 2.448 59 A HA 0.221 4.541 4.320 0.000 0.000 0.239 59 A C 0.073 177.831 177.584 0.289 0.000 1.080 59 A CA 0.202 52.326 52.037 0.144 0.000 0.779 59 A CB 0.446 19.547 19.000 0.168 0.000 1.026 59 A HN 0.594 nan 8.150 nan 0.000 0.499 60 S N 0.899 116.881 115.700 0.470 0.000 2.240 60 S HA 0.442 4.912 4.470 0.000 0.000 0.281 60 S C -1.077 173.812 174.600 0.482 0.000 0.842 60 S CA 0.028 58.461 58.200 0.387 0.000 0.942 60 S CB -0.736 62.569 63.200 0.174 0.000 1.241 60 S HN 1.669 nan 8.310 nan 0.000 0.407 61 W N 0.000 121.298 121.300 -0.003 0.000 2.388 61 W HA 0.000 4.660 4.660 0.000 0.000 0.303 61 W CA 0.000 57.344 57.345 -0.002 0.000 1.226 61 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535