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 2b9o_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 0.000 177.605 177.584 0.035 0.000 1.274 2 A CA 0.000 52.061 52.037 0.040 0.000 0.836 2 A CB 0.000 19.020 19.000 0.034 0.000 0.831 3 R N 1.262 121.786 120.500 0.040 0.000 2.297 3 R HA 0.467 4.807 4.340 -0.000 0.000 0.308 3 R C 0.872 177.194 176.300 0.037 0.000 1.029 3 R CA -0.453 55.667 56.100 0.035 0.000 0.929 3 R CB 0.678 30.998 30.300 0.034 0.000 1.046 3 R HN 0.493 nan 8.270 nan 0.000 0.461 4 K N 2.816 123.232 120.400 0.028 0.000 2.280 4 K HA -0.129 4.191 4.320 -0.000 0.000 0.202 4 K C 1.459 178.075 176.600 0.028 0.000 1.047 4 K CA 1.445 57.747 56.287 0.025 0.000 0.942 4 K CB 0.070 32.581 32.500 0.019 0.000 0.739 4 K HN 0.721 nan 8.250 nan 0.000 0.457 5 A N 0.982 123.821 122.820 0.031 0.000 1.897 5 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 5 A C 1.819 179.431 177.584 0.047 0.000 1.181 5 A CA 0.963 53.019 52.037 0.032 0.000 0.620 5 A CB -0.274 18.743 19.000 0.028 0.000 0.821 5 A HN 0.184 nan 8.150 nan 0.000 0.443 6 L N 0.199 121.461 121.223 0.065 0.000 2.612 6 L HA 0.181 4.521 4.340 -0.000 0.000 0.230 6 L C 0.207 177.158 176.870 0.134 0.000 1.140 6 L CA -0.080 54.826 54.840 0.109 0.000 0.896 6 L CB -0.220 41.912 42.059 0.122 0.000 1.065 6 L HN 0.312 nan 8.230 nan 0.000 0.447 7 I N 0.950 121.562 120.570 0.070 0.000 2.882 7 I HA -0.076 4.094 4.170 -0.000 0.000 0.276 7 I C 1.151 177.274 176.117 0.009 0.000 1.096 7 I CA 0.413 61.729 61.300 0.027 0.000 1.872 7 I CB -0.436 37.571 38.000 0.011 0.000 1.383 7 I HN 0.377 nan 8.210 nan 0.000 0.758 8 E N 1.275 121.499 120.200 0.040 0.000 2.465 8 E HA -0.002 4.348 4.350 -0.000 0.000 0.195 8 E C 1.755 178.350 176.600 -0.009 0.000 1.028 8 E CA -0.344 56.075 56.400 0.032 0.000 0.899 8 E CB 0.170 29.912 29.700 0.070 0.000 1.032 8 E HN 0.379 nan 8.360 nan 0.000 0.468 9 K N 2.011 122.325 120.400 -0.144 0.000 2.044 9 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 9 K C 1.610 178.107 176.600 -0.171 0.000 1.049 9 K CA 1.844 57.919 56.287 -0.354 0.000 0.927 9 K CB -0.161 31.958 32.500 -0.634 0.000 0.713 9 K HN 0.226 nan 8.250 nan 0.000 0.443 10 A N 0.750 123.501 122.820 -0.116 0.000 2.275 10 A HA 0.087 4.407 4.320 -0.000 0.000 0.212 10 A C 1.588 179.148 177.584 -0.041 0.000 1.201 10 A CA 0.047 52.042 52.037 -0.069 0.000 0.843 10 A CB -0.068 18.896 19.000 -0.060 0.000 0.873 10 A HN 0.269 nan 8.150 nan 0.000 0.492 11 K N -0.001 120.379 120.400 -0.033 0.000 2.585 11 K HA -0.107 4.213 4.320 -0.000 0.000 0.194 11 K C 0.599 177.188 176.600 -0.017 0.000 1.037 11 K CA 0.121 56.397 56.287 -0.018 0.000 0.964 11 K CB -0.169 32.327 32.500 -0.007 0.000 0.787 11 K HN 0.377 nan 8.250 nan 0.000 0.488 12 R N -1.122 119.367 120.500 -0.018 0.000 3.793 12 R HA -0.205 4.135 4.340 -0.000 0.000 0.464 12 R C 0.060 176.349 176.300 -0.020 0.000 0.241 12 R CA 2.059 58.149 56.100 -0.016 0.000 1.464 12 R CB -2.399 27.891 30.300 -0.017 0.000 0.954 12 R HN 0.331 nan 8.270 nan 0.000 0.583 13 T N 2.801 117.337 114.554 -0.029 0.000 2.538 13 T HA -0.106 4.244 4.350 -0.000 0.000 0.471 13 T C -1.558 173.099 174.700 -0.072 0.000 0.782 13 T CA 0.813 62.883 62.100 -0.051 0.000 3.645 13 T CB -0.451 68.386 68.868 -0.051 0.000 0.908 13 T HN 0.369 nan 8.240 nan 0.000 0.279 14 P HA 0.165 nan 4.420 nan 0.000 0.249 14 P C 0.980 178.145 177.300 -0.225 0.000 1.229 14 P CA 0.040 63.097 63.100 -0.072 0.000 0.788 14 P CB 0.290 31.989 31.700 -0.001 0.000 1.072 15 K N -1.245 118.957 120.400 -0.329 0.000 7.952 15 K HA -0.225 4.095 4.320 -0.000 0.000 0.482 15 K C -0.620 175.531 176.600 -0.747 0.000 0.374 15 K CA 1.726 57.600 56.287 -0.688 0.000 1.938 15 K CB -1.481 30.355 32.500 -1.107 0.000 0.742 15 K HN 0.238 nan 8.250 nan 0.000 0.896 16 F N 1.066 121.025 119.950 0.015 0.000 2.536 16 F HA 0.282 4.809 4.527 -0.000 0.000 0.322 16 F C 0.855 176.667 175.800 0.019 0.000 1.144 16 F CA -0.662 57.347 58.000 0.014 0.000 0.924 16 F CB 1.624 40.630 39.000 0.011 0.000 1.181 16 F HN -0.006 nan 8.300 nan 0.000 0.438 17 K N 0.014 120.506 120.400 0.154 0.000 2.318 17 K HA -0.222 4.098 4.320 -0.000 0.000 0.204 17 K C 0.903 177.564 176.600 0.101 0.000 1.044 17 K CA 2.200 58.543 56.287 0.094 0.000 0.932 17 K CB -0.666 31.878 32.500 0.073 0.000 0.734 17 K HN 0.591 nan 8.250 nan 0.000 0.473 18 V N -2.734 117.262 119.914 0.137 0.000 3.514 18 V HA 0.252 4.372 4.120 -0.000 0.000 0.301 18 V C 1.539 177.708 176.094 0.125 0.000 1.346 18 V CA -0.132 62.236 62.300 0.115 0.000 1.156 18 V CB -0.372 31.507 31.823 0.092 0.000 1.029 18 V HN 0.217 nan 8.190 nan 0.000 0.428 19 R N 0.983 121.568 120.500 0.142 0.000 2.223 19 R HA 0.465 4.805 4.340 -0.000 0.000 0.198 19 R C 1.228 177.630 176.300 0.169 0.000 0.984 19 R CA 0.701 56.880 56.100 0.133 0.000 1.018 19 R CB 0.263 30.635 30.300 0.121 0.000 0.945 19 R HN 0.601 nan 8.270 nan 0.000 0.479 20 A N 1.112 124.034 122.820 0.170 0.000 2.366 20 A HA 0.353 4.673 4.320 -0.000 0.000 0.249 20 A C -0.495 177.278 177.584 0.314 0.000 1.084 20 A CA -0.168 52.003 52.037 0.223 0.000 0.794 20 A CB 0.143 19.198 19.000 0.091 0.000 1.034 20 A HN 0.246 nan 8.150 nan 0.000 0.491 21 Y N -2.522 117.791 120.300 0.021 0.000 2.705 21 Y HA 0.666 5.216 4.550 -0.000 0.000 0.332 21 Y C 1.064 176.979 175.900 0.024 0.000 1.157 21 Y CA -0.389 57.724 58.100 0.021 0.000 1.091 21 Y CB 0.040 38.511 38.460 0.019 0.000 1.301 21 Y HN 0.559 nan 8.280 nan 0.000 0.488 22 T N -1.958 112.648 114.554 0.085 0.000 2.755 22 T HA 0.234 4.584 4.350 -0.000 0.000 0.251 22 T C 0.203 174.870 174.700 -0.055 0.000 1.044 22 T CA 0.589 62.694 62.100 0.008 0.000 1.154 22 T CB -0.251 68.655 68.868 0.064 0.000 0.866 22 T HN 0.605 nan 8.240 nan 0.000 0.416 23 R N 0.166 120.676 120.500 0.017 0.000 3.683 23 R HA -0.146 4.194 4.340 -0.000 0.000 0.557 23 R C -0.167 176.161 176.300 0.047 0.000 0.304 23 R CA 0.624 56.737 56.100 0.021 0.000 1.724 23 R CB -1.467 28.776 30.300 -0.095 0.000 1.069 23 R HN 0.792 nan 8.270 nan 0.000 0.564 24 c N 0.641 119.281 118.600 0.067 0.000 2.341 24 c HA 0.459 5.029 4.570 -0.000 0.000 0.338 24 c C 1.915 176.038 174.090 0.056 0.000 1.257 24 c CA -0.361 56.018 56.329 0.085 0.000 1.883 24 c CB 1.177 43.757 42.510 0.115 0.000 2.334 24 c HN 0.651 nan 8.230 nan 0.000 0.524 25 V N 4.760 124.708 119.914 0.056 0.000 3.444 25 V HA 0.014 4.134 4.120 -0.000 0.000 0.271 25 V C 1.997 178.114 176.094 0.038 0.000 1.188 25 V CA 2.014 64.335 62.300 0.036 0.000 1.168 25 V CB -1.169 30.674 31.823 0.034 0.000 0.810 25 V HN 1.006 nan 8.190 nan 0.000 0.500 26 R N -0.878 119.651 120.500 0.049 0.000 2.580 26 R HA 0.039 4.379 4.340 -0.000 0.000 0.169 26 R C 2.149 178.474 176.300 0.043 0.000 1.399 26 R CA 1.080 57.207 56.100 0.045 0.000 1.206 26 R CB -0.425 29.906 30.300 0.052 0.000 1.215 26 R HN 0.579 nan 8.270 nan 0.000 0.486 27 c N 0.552 119.182 118.600 0.050 0.000 2.511 27 c HA 0.404 4.974 4.570 -0.000 0.000 0.277 27 c C 1.548 175.665 174.090 0.045 0.000 1.451 27 c CA 0.085 56.442 56.329 0.046 0.000 1.735 27 c CB -0.844 41.696 42.510 0.049 0.000 1.704 27 c HN 0.851 nan 8.230 nan 0.000 0.571 28 G N 0.742 109.570 108.800 0.046 0.000 2.363 28 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.238 28 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.238 28 G C 0.362 175.296 174.900 0.057 0.000 1.062 28 G CA 0.381 45.509 45.100 0.046 0.000 0.629 28 G HN 0.755 nan 8.290 nan 0.000 0.514 29 R N 1.463 121.998 120.500 0.058 0.000 2.570 29 R HA 0.595 4.935 4.340 -0.000 0.000 0.277 29 R C 1.253 177.603 176.300 0.082 0.000 1.039 29 R CA 1.177 57.315 56.100 0.063 0.000 1.065 29 R CB 0.720 31.052 30.300 0.055 0.000 0.964 29 R HN 0.740 nan 8.270 nan 0.000 0.428 30 A N 4.138 127.017 122.820 0.098 0.000 2.430 30 A HA 0.180 4.500 4.320 -0.000 0.000 0.243 30 A C 1.282 178.925 177.584 0.099 0.000 1.254 30 A CA -0.213 51.911 52.037 0.145 0.000 0.914 30 A CB -0.061 19.088 19.000 0.247 0.000 0.998 30 A HN 0.654 nan 8.150 nan 0.000 0.515 31 R N 1.549 122.082 120.500 0.054 0.000 1.583 31 R HA 0.056 4.396 4.340 -0.000 0.000 0.125 31 R C 1.139 177.431 176.300 -0.014 0.000 0.977 31 R CA 1.374 57.485 56.100 0.019 0.000 1.738 31 R CB -0.661 29.645 30.300 0.011 0.000 0.679 31 R HN 0.320 nan 8.270 nan 0.000 0.652 32 S N 1.745 117.420 115.700 -0.043 0.000 3.829 32 S HA 0.255 4.725 4.470 -0.000 0.000 0.250 32 S C -0.010 174.469 174.600 -0.201 0.000 1.263 32 S CA -0.512 57.605 58.200 -0.138 0.000 0.955 32 S CB -1.129 61.994 63.200 -0.129 0.000 1.611 32 S HN 0.299 nan 8.310 nan 0.000 0.483 33 V N 0.756 120.578 119.914 -0.152 0.000 2.483 33 V HA 0.677 4.797 4.120 -0.000 0.000 0.295 33 V C -0.404 175.639 176.094 -0.085 0.000 1.035 33 V CA -1.174 61.102 62.300 -0.040 0.000 0.896 33 V CB -0.145 31.717 31.823 0.065 0.000 0.986 33 V HN 0.537 nan 8.190 nan 0.000 0.447 34 Y N 3.230 123.581 120.300 0.084 0.000 2.707 34 Y HA 0.639 5.189 4.550 -0.000 0.000 0.409 34 Y C 1.723 177.695 175.900 0.121 0.000 1.343 34 Y CA -0.661 57.507 58.100 0.113 0.000 1.663 34 Y CB 0.595 39.147 38.460 0.154 0.000 1.678 34 Y HN 0.532 nan 8.280 nan 0.000 0.687 35 R N -2.275 118.449 120.500 0.373 0.000 2.702 35 R HA 0.099 4.439 4.340 -0.000 0.000 0.223 35 R C 1.448 177.886 176.300 0.230 0.000 0.953 35 R CA -0.001 56.233 56.100 0.225 0.000 1.068 35 R CB -0.178 30.212 30.300 0.149 0.000 1.600 35 R HN 0.411 nan 8.270 nan 0.000 0.602 36 F N 0.895 120.957 119.950 0.187 0.000 2.022 36 F HA 0.018 4.545 4.527 -0.000 0.000 0.293 36 F C 1.520 177.348 175.800 0.048 0.000 1.142 36 F CA 1.528 59.596 58.000 0.114 0.000 1.177 36 F CB -0.244 38.873 39.000 0.194 0.000 0.982 36 F HN -0.156 nan 8.300 nan 0.000 0.473 37 F N 0.028 120.164 119.950 0.310 0.000 2.293 37 F HA 0.179 4.706 4.527 -0.000 0.000 0.297 37 F C 1.916 177.778 175.800 0.104 0.000 1.089 37 F CA 0.795 58.877 58.000 0.136 0.000 1.377 37 F CB -0.675 38.289 39.000 -0.061 0.000 1.051 37 F HN 0.179 nan 8.300 nan 0.000 0.511 38 G N 1.643 110.638 108.800 0.325 0.000 2.246 38 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.273 38 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.273 38 G C -0.400 174.629 174.900 0.216 0.000 1.055 38 G CA -0.141 45.095 45.100 0.227 0.000 0.851 38 G HN 0.309 nan 8.290 nan 0.000 0.500 39 L N 0.537 121.919 121.223 0.266 0.000 2.415 39 L HA 0.360 4.700 4.340 -0.000 0.000 0.268 39 L C 1.474 178.500 176.870 0.260 0.000 0.984 39 L CA -1.170 53.786 54.840 0.193 0.000 0.853 39 L CB 1.394 43.525 42.059 0.120 0.000 1.215 39 L HN 0.524 nan 8.230 nan 0.000 0.419 40 c N 1.034 119.756 118.600 0.202 0.000 2.348 40 c HA -0.068 4.502 4.570 -0.000 0.000 0.391 40 c C 2.131 176.328 174.090 0.178 0.000 1.463 40 c CA -0.237 56.194 56.329 0.170 0.000 1.550 40 c CB -0.425 42.146 42.510 0.102 0.000 2.539 40 c HN 1.107 nan 8.230 nan 0.000 0.588 41 R N 2.262 122.884 120.500 0.204 0.000 2.153 41 R HA -0.226 4.114 4.340 -0.000 0.000 0.252 41 R C 1.414 177.759 176.300 0.075 0.000 1.158 41 R CA 2.613 58.829 56.100 0.193 0.000 0.975 41 R CB -0.632 29.754 30.300 0.143 0.000 0.871 41 R HN 0.830 nan 8.270 nan 0.000 0.450 42 I N 1.864 122.472 120.570 0.064 0.000 2.235 42 I HA -0.199 3.971 4.170 -0.000 0.000 0.241 42 I C 2.808 178.946 176.117 0.035 0.000 1.085 42 I CA 1.082 62.410 61.300 0.045 0.000 1.378 42 I CB -0.699 37.328 38.000 0.045 0.000 1.076 42 I HN 0.380 nan 8.210 nan 0.000 0.415 43 c N 0.671 119.298 118.600 0.044 0.000 2.409 43 c HA -0.036 4.534 4.570 -0.000 0.000 0.288 43 c C 2.527 176.627 174.090 0.016 0.000 1.395 43 c CA 0.092 56.446 56.329 0.042 0.000 1.792 43 c CB -1.783 40.764 42.510 0.060 0.000 1.847 43 c HN 0.623 nan 8.230 nan 0.000 0.534 44 L N 1.369 122.572 121.223 -0.032 0.000 2.145 44 L HA 0.168 4.508 4.340 -0.000 0.000 0.201 44 L C 2.864 179.612 176.870 -0.202 0.000 1.075 44 L CA 1.688 56.415 54.840 -0.188 0.000 0.773 44 L CB -0.841 41.012 42.059 -0.344 0.000 0.936 44 L HN 0.271 nan 8.230 nan 0.000 0.451 45 R N -0.194 120.238 120.500 -0.114 0.000 2.062 45 R HA -0.126 4.214 4.340 -0.000 0.000 0.229 45 R C 2.041 178.355 176.300 0.023 0.000 1.128 45 R CA 1.712 57.759 56.100 -0.088 0.000 0.960 45 R CB -0.350 29.957 30.300 0.013 0.000 0.855 45 R HN 0.494 nan 8.270 nan 0.000 0.432 46 E N 0.572 120.815 120.200 0.072 0.000 2.160 46 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 46 E C 1.912 178.560 176.600 0.080 0.000 0.991 46 E CA 1.450 57.913 56.400 0.106 0.000 0.810 46 E CB -0.043 29.695 29.700 0.063 0.000 0.742 46 E HN 0.410 nan 8.360 nan 0.000 0.466 47 L N -0.234 121.006 121.223 0.029 0.000 2.446 47 L HA 0.109 4.449 4.340 -0.000 0.000 0.219 47 L C 2.305 179.175 176.870 0.000 0.000 1.116 47 L CA 0.293 55.150 54.840 0.029 0.000 0.844 47 L CB -0.097 41.989 42.059 0.045 0.000 0.970 47 L HN 0.114 nan 8.230 nan 0.000 0.457 48 A N -0.844 121.923 122.820 -0.088 0.000 1.970 48 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 48 A C 2.041 179.520 177.584 -0.175 0.000 1.170 48 A CA 0.833 52.770 52.037 -0.168 0.000 0.645 48 A CB -0.461 18.347 19.000 -0.320 0.000 0.816 48 A HN 0.353 nan 8.150 nan 0.000 0.447 49 H N 0.170 119.229 119.070 -0.019 0.000 2.363 49 H HA 0.017 4.573 4.556 -0.000 0.000 0.301 49 H C 1.616 176.943 175.328 -0.002 0.000 1.074 49 H CA 1.542 57.584 56.048 -0.011 0.000 1.354 49 H CB -0.114 29.640 29.762 -0.013 0.000 1.397 49 H HN 0.483 nan 8.280 nan 0.000 0.516 50 K N 0.001 120.474 120.400 0.122 0.000 2.362 50 K HA -0.017 4.303 4.320 -0.000 0.000 0.200 50 K C 1.227 177.855 176.600 0.048 0.000 1.046 50 K CA 0.589 56.919 56.287 0.072 0.000 0.952 50 K CB 0.231 32.765 32.500 0.058 0.000 0.753 50 K HN 0.419 nan 8.250 nan 0.000 0.466 51 G N 1.526 110.349 108.800 0.038 0.000 2.153 51 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.252 51 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.252 51 G C 0.554 175.472 174.900 0.029 0.000 0.994 51 G CA 0.638 45.755 45.100 0.028 0.000 0.698 51 G HN 0.414 nan 8.290 nan 0.000 0.521 52 Q N -0.824 118.996 119.800 0.034 0.000 2.364 52 Q HA 0.168 4.508 4.340 -0.000 0.000 0.207 52 Q C 1.230 177.251 176.000 0.035 0.000 0.970 52 Q CA 0.534 56.356 55.803 0.032 0.000 0.888 52 Q CB 0.030 28.788 28.738 0.034 0.000 0.951 52 Q HN 0.707 nan 8.270 nan 0.000 0.469 53 L N 3.244 124.495 121.223 0.048 0.000 2.278 53 L HA 0.286 4.626 4.340 -0.000 0.000 0.287 53 L C -2.066 174.824 176.870 0.034 0.000 1.072 53 L CA -2.082 52.792 54.840 0.057 0.000 0.819 53 L CB -0.021 42.118 42.059 0.134 0.000 1.176 53 L HN -0.116 nan 8.230 nan 0.000 0.435 54 P HA 0.074 nan 4.420 nan 0.000 0.267 54 P C 0.895 178.198 177.300 0.005 0.000 1.205 54 P CA 0.596 63.700 63.100 0.007 0.000 0.765 54 P CB 1.447 33.146 31.700 -0.002 0.000 0.828 55 G N 2.342 111.147 108.800 0.009 0.000 2.363 55 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.238 55 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.238 55 G C 0.154 175.061 174.900 0.012 0.000 1.062 55 G CA 0.027 45.131 45.100 0.008 0.000 0.629 55 G HN 0.534 nan 8.290 nan 0.000 0.514 56 V N 3.294 123.222 119.914 0.022 0.000 2.415 56 V HA 0.275 4.395 4.120 -0.000 0.000 0.252 56 V C 1.127 177.223 176.094 0.002 0.000 1.043 56 V CA 0.942 63.256 62.300 0.025 0.000 1.149 56 V CB 0.055 31.917 31.823 0.065 0.000 1.143 56 V HN 0.555 nan 8.190 nan 0.000 0.478 57 R N 3.805 124.305 120.500 -0.001 0.000 2.643 57 R HA 0.367 4.707 4.340 -0.000 0.000 0.272 57 R C 0.115 176.415 176.300 0.000 0.000 0.995 57 R CA -1.102 55.000 56.100 0.004 0.000 1.032 57 R CB 0.830 31.138 30.300 0.014 0.000 1.126 57 R HN 0.325 nan 8.270 nan 0.000 0.505 58 K N 2.130 122.536 120.400 0.011 0.000 2.382 58 K HA 0.104 4.424 4.320 -0.000 0.000 0.286 58 K C -0.802 175.825 176.600 0.045 0.000 1.062 58 K CA 0.170 56.468 56.287 0.020 0.000 1.000 58 K CB 0.601 33.120 32.500 0.032 0.000 0.954 58 K HN 0.662 nan 8.250 nan 0.000 0.470 59 A N 3.086 125.945 122.820 0.066 0.000 2.425 59 A HA 0.418 4.738 4.320 -0.000 0.000 0.249 59 A C -0.351 177.333 177.584 0.167 0.000 1.084 59 A CA 0.019 52.144 52.037 0.146 0.000 0.781 59 A CB 0.412 19.540 19.000 0.212 0.000 1.019 59 A HN 0.641 nan 8.150 nan 0.000 0.490 60 S N 0.130 115.980 115.700 0.250 0.000 2.535 60 S HA 0.689 5.159 4.470 -0.000 0.000 0.272 60 S C -1.091 173.734 174.600 0.374 0.000 1.149 60 S CA -0.277 58.028 58.200 0.175 0.000 0.888 60 S CB 1.067 64.308 63.200 0.069 0.000 1.110 60 S HN 1.374 nan 8.310 nan 0.000 0.463 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 57.344 57.345 -0.001 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