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 2zm6_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 52.060 52.037 0.038 0.000 0.836 2 A CB 0.000 19.026 19.000 0.043 0.000 0.831 3 R N 2.057 122.580 120.500 0.037 0.000 2.255 3 R HA 0.399 4.739 4.340 0.000 0.000 0.326 3 R C 0.855 177.175 176.300 0.035 0.000 0.986 3 R CA -0.715 55.404 56.100 0.032 0.000 0.847 3 R CB 1.658 31.976 30.300 0.031 0.000 1.111 3 R HN 0.781 nan 8.270 nan 0.000 0.452 4 K N 1.951 122.367 120.400 0.027 0.000 2.144 4 K HA -0.271 4.049 4.320 0.000 0.000 0.209 4 K C 1.708 178.324 176.600 0.026 0.000 1.047 4 K CA 2.077 58.378 56.287 0.024 0.000 0.927 4 K CB -0.166 32.344 32.500 0.018 0.000 0.716 4 K HN 0.695 nan 8.250 nan 0.000 0.454 5 A N 0.445 123.281 122.820 0.027 0.000 2.234 5 A HA -0.109 4.211 4.320 0.000 0.000 0.216 5 A C 1.579 179.188 177.584 0.040 0.000 1.167 5 A CA 1.261 53.316 52.037 0.029 0.000 0.698 5 A CB -0.253 18.764 19.000 0.027 0.000 0.779 5 A HN 0.275 nan 8.150 nan 0.000 0.475 6 L N -2.420 118.833 121.223 0.051 0.000 3.360 6 L HA 0.285 4.625 4.340 0.000 0.000 0.303 6 L C 1.507 178.423 176.870 0.076 0.000 1.218 6 L CA -0.106 54.782 54.840 0.080 0.000 1.059 6 L CB 0.137 42.262 42.059 0.111 0.000 1.468 6 L HN 0.255 nan 8.230 nan 0.000 0.614 7 I N 0.020 120.619 120.570 0.049 0.000 2.490 7 I HA -0.077 4.093 4.170 0.000 0.000 0.234 7 I C 2.286 178.406 176.117 0.005 0.000 1.066 7 I CA 0.748 62.070 61.300 0.036 0.000 1.405 7 I CB -0.039 37.980 38.000 0.032 0.000 1.191 7 I HN 0.086 nan 8.210 nan 0.000 0.433 8 E N 1.397 121.601 120.200 0.006 0.000 2.233 8 E HA -0.286 4.064 4.350 0.000 0.000 0.199 8 E C 1.982 178.573 176.600 -0.014 0.000 1.004 8 E CA 1.520 57.917 56.400 -0.004 0.000 0.819 8 E CB -0.165 29.536 29.700 0.002 0.000 0.738 8 E HN 0.289 nan 8.360 nan 0.000 0.478 9 K N -0.442 119.954 120.400 -0.006 0.000 2.007 9 K HA -0.026 4.294 4.320 0.000 0.000 0.206 9 K C 1.868 178.432 176.600 -0.059 0.000 1.047 9 K CA 1.218 57.498 56.287 -0.012 0.000 0.937 9 K CB -0.271 32.240 32.500 0.019 0.000 0.718 9 K HN 0.117 nan 8.250 nan 0.000 0.438 10 A N 1.052 123.809 122.820 -0.104 0.000 2.259 10 A HA -0.114 4.206 4.320 0.000 0.000 0.212 10 A C 1.808 179.254 177.584 -0.232 0.000 1.178 10 A CA 1.193 53.051 52.037 -0.299 0.000 0.734 10 A CB -0.347 18.348 19.000 -0.508 0.000 0.774 10 A HN 0.418 nan 8.150 nan 0.000 0.481 11 K N 0.174 120.502 120.400 -0.120 0.000 2.276 11 K HA 0.021 4.341 4.320 0.000 0.000 0.198 11 K C 0.683 177.243 176.600 -0.067 0.000 1.052 11 K CA -0.109 56.126 56.287 -0.085 0.000 0.984 11 K CB 0.097 32.566 32.500 -0.052 0.000 0.836 11 K HN 0.642 nan 8.250 nan 0.000 0.490 12 R N 1.660 122.127 120.500 -0.056 0.000 2.442 12 R HA 0.110 4.450 4.340 0.000 0.000 0.291 12 R C -0.717 175.557 176.300 -0.043 0.000 1.069 12 R CA -0.244 55.832 56.100 -0.040 0.000 1.022 12 R CB 0.106 30.390 30.300 -0.027 0.000 0.976 12 R HN -0.132 nan 8.270 nan 0.000 0.443 13 T N 4.063 118.595 114.554 -0.037 0.000 2.905 13 T HA 0.092 4.442 4.350 0.000 0.000 0.299 13 T C -1.304 173.380 174.700 -0.027 0.000 1.024 13 T CA -0.870 61.209 62.100 -0.035 0.000 1.151 13 T CB 0.036 68.883 68.868 -0.035 0.000 0.987 13 T HN 0.585 nan 8.240 nan 0.000 0.535 14 P HA 0.348 nan 4.420 nan 0.000 0.281 14 P C 0.265 177.550 177.300 -0.024 0.000 1.264 14 P CA -0.994 62.117 63.100 0.018 0.000 0.824 14 P CB 1.310 33.048 31.700 0.063 0.000 1.092 15 K N -0.108 120.271 120.400 -0.036 0.000 2.439 15 K HA 0.109 4.429 4.320 0.000 0.000 0.197 15 K C -0.135 176.063 176.600 -0.669 0.000 1.041 15 K CA 0.840 56.926 56.287 -0.336 0.000 0.970 15 K CB -0.382 31.874 32.500 -0.406 0.000 0.773 15 K HN 0.279 nan 8.250 nan 0.000 0.479 16 F N 0.915 120.866 119.950 0.002 0.000 2.547 16 F HA 0.352 4.879 4.527 0.000 0.000 0.316 16 F C 0.778 176.581 175.800 0.004 0.000 1.121 16 F CA -1.341 56.661 58.000 0.004 0.000 0.911 16 F CB 1.926 40.932 39.000 0.010 0.000 1.179 16 F HN -0.346 nan 8.300 nan 0.000 0.443 17 K N 1.067 121.554 120.400 0.146 0.000 2.280 17 K HA -0.098 4.222 4.320 0.000 0.000 0.202 17 K C 1.830 178.489 176.600 0.098 0.000 1.047 17 K CA 1.574 57.914 56.287 0.088 0.000 0.942 17 K CB -0.092 32.438 32.500 0.051 0.000 0.739 17 K HN 0.623 nan 8.250 nan 0.000 0.457 18 V N -1.020 118.970 119.914 0.127 0.000 2.358 18 V HA -0.207 3.914 4.120 0.000 0.000 0.246 18 V C 1.990 178.142 176.094 0.098 0.000 1.047 18 V CA 1.218 63.572 62.300 0.091 0.000 1.035 18 V CB -0.717 31.146 31.823 0.066 0.000 0.658 18 V HN 0.180 nan 8.190 nan 0.000 0.452 19 R N 1.677 122.252 120.500 0.125 0.000 2.226 19 R HA 0.002 4.342 4.340 0.000 0.000 0.246 19 R C 1.299 177.679 176.300 0.133 0.000 1.161 19 R CA 1.140 57.320 56.100 0.134 0.000 0.997 19 R CB -0.674 29.720 30.300 0.157 0.000 0.870 19 R HN 0.639 nan 8.270 nan 0.000 0.465 20 A N 1.810 124.675 122.820 0.075 0.000 2.444 20 A HA 0.158 4.478 4.320 0.000 0.000 0.287 20 A C -0.224 177.385 177.584 0.040 0.000 1.195 20 A CA -0.275 51.759 52.037 -0.005 0.000 0.858 20 A CB -0.449 18.539 19.000 -0.019 0.000 1.117 20 A HN 0.311 nan 8.150 nan 0.000 0.521 21 Y N 0.887 121.198 120.300 0.019 0.000 2.618 21 Y HA 0.812 5.362 4.550 0.000 0.000 0.326 21 Y C 0.539 176.448 175.900 0.014 0.000 1.168 21 Y CA -0.739 57.369 58.100 0.013 0.000 1.269 21 Y CB 0.337 38.803 38.460 0.010 0.000 1.388 21 Y HN 0.439 nan 8.280 nan 0.000 0.528 22 T N 0.356 115.073 114.554 0.271 0.000 2.912 22 T HA 0.745 5.095 4.350 0.000 0.000 0.280 22 T C -0.485 174.360 174.700 0.242 0.000 0.989 22 T CA -1.100 61.096 62.100 0.161 0.000 0.995 22 T CB 1.349 70.290 68.868 0.120 0.000 1.077 22 T HN 0.587 nan 8.240 nan 0.000 0.531 23 R N -1.141 119.441 120.500 0.137 0.000 2.716 23 R HA 0.439 4.780 4.340 0.000 0.000 0.271 23 R C -1.460 174.897 176.300 0.095 0.000 1.028 23 R CA -0.658 55.523 56.100 0.135 0.000 0.883 23 R CB 1.504 31.874 30.300 0.116 0.000 1.250 23 R HN 0.800 nan 8.270 nan 0.000 0.465 24 C N 1.677 121.029 119.300 0.088 0.000 2.415 24 C HA 0.149 4.609 4.460 0.000 0.000 0.369 24 C C 2.435 177.462 174.990 0.062 0.000 1.279 24 C CA -0.280 58.787 59.018 0.080 0.000 1.886 24 C CB -0.068 27.719 27.740 0.079 0.000 2.468 24 C HN 0.676 nan 8.230 nan 0.000 0.553 25 V N 6.775 126.725 119.914 0.058 0.000 2.380 25 V HA -0.161 3.959 4.120 0.000 0.000 0.251 25 V C 2.280 178.397 176.094 0.038 0.000 1.063 25 V CA 2.622 64.948 62.300 0.043 0.000 1.055 25 V CB -0.721 31.126 31.823 0.041 0.000 0.657 25 V HN 0.999 nan 8.190 nan 0.000 0.455 26 R N -0.311 120.214 120.500 0.041 0.000 2.043 26 R HA -0.077 4.263 4.340 0.000 0.000 0.221 26 R C 2.577 178.895 176.300 0.031 0.000 1.196 26 R CA 1.796 57.915 56.100 0.032 0.000 0.949 26 R CB -0.899 29.418 30.300 0.028 0.000 0.838 26 R HN 0.737 nan 8.270 nan 0.000 0.446 27 c N -0.757 117.863 118.600 0.034 0.000 2.446 27 c HA 0.339 4.909 4.570 0.000 0.000 0.279 27 c C 1.718 175.831 174.090 0.038 0.000 1.366 27 c CA 0.314 56.662 56.329 0.032 0.000 1.763 27 c CB -0.576 41.952 42.510 0.030 0.000 1.929 27 c HN 0.828 nan 8.230 nan 0.000 0.509 28 G N 0.593 109.421 108.800 0.047 0.000 2.175 28 G HA2 -0.279 3.681 3.960 0.000 0.000 0.244 28 G HA3 -0.279 3.681 3.960 0.000 0.000 0.244 28 G C 0.283 175.223 174.900 0.066 0.000 0.982 28 G CA 0.390 45.523 45.100 0.055 0.000 0.641 28 G HN 0.932 nan 8.290 nan 0.000 0.527 29 R N 0.508 121.044 120.500 0.059 0.000 2.811 29 R HA 0.533 4.873 4.340 0.000 0.000 0.265 29 R C 1.414 177.758 176.300 0.075 0.000 1.026 29 R CA 1.594 57.728 56.100 0.056 0.000 1.142 29 R CB 0.439 30.770 30.300 0.051 0.000 1.027 29 R HN 0.749 nan 8.270 nan 0.000 0.465 30 A N 2.345 125.199 122.820 0.057 0.000 2.263 30 A HA 0.156 4.476 4.320 0.000 0.000 0.200 30 A C 1.690 179.284 177.584 0.017 0.000 1.428 30 A CA -0.092 51.984 52.037 0.064 0.000 1.050 30 A CB 0.005 19.028 19.000 0.038 0.000 1.226 30 A HN 0.642 nan 8.150 nan 0.000 0.501 31 R N 1.940 122.439 120.500 -0.000 0.000 2.080 31 R HA -0.082 4.258 4.340 0.000 0.000 0.236 31 R C 0.804 177.096 176.300 -0.013 0.000 1.137 31 R CA 2.173 58.263 56.100 -0.016 0.000 0.943 31 R CB -0.306 29.987 30.300 -0.012 0.000 0.846 31 R HN 0.579 nan 8.270 nan 0.000 0.431 32 S N -0.938 114.765 115.700 0.006 0.000 2.512 32 S HA 0.281 4.751 4.470 0.000 0.000 0.161 32 S C -0.423 174.183 174.600 0.010 0.000 1.383 32 S CA -0.613 57.574 58.200 -0.022 0.000 1.248 32 S CB 0.180 63.354 63.200 -0.043 0.000 1.488 32 S HN 0.151 nan 8.310 nan 0.000 0.382 33 V N 1.726 121.667 119.914 0.044 0.000 2.732 33 V HA 0.644 4.764 4.120 0.000 0.000 0.297 33 V C -1.064 175.102 176.094 0.120 0.000 1.060 33 V CA -0.348 62.037 62.300 0.142 0.000 1.038 33 V CB 0.299 32.206 31.823 0.140 0.000 1.003 33 V HN 0.569 nan 8.190 nan 0.000 0.481 34 Y N 5.329 125.720 120.300 0.152 0.000 2.313 34 Y HA 0.527 5.077 4.550 0.000 0.000 0.332 34 Y C 1.561 177.569 175.900 0.181 0.000 1.071 34 Y CA -0.329 57.885 58.100 0.189 0.000 1.169 34 Y CB 1.378 40.017 38.460 0.298 0.000 1.192 34 Y HN 0.681 nan 8.280 nan 0.000 0.487 35 R N 1.666 122.306 120.500 0.233 0.000 2.080 35 R HA -0.235 4.105 4.340 0.000 0.000 0.236 35 R C 1.806 178.176 176.300 0.117 0.000 1.137 35 R CA 1.942 58.124 56.100 0.138 0.000 0.943 35 R CB -0.533 29.817 30.300 0.084 0.000 0.846 35 R HN 0.727 nan 8.270 nan 0.000 0.431 36 F N 0.496 120.449 119.950 0.004 0.000 2.141 36 F HA -0.287 4.240 4.527 0.000 0.000 0.300 36 F C 1.405 176.973 175.800 -0.387 0.000 1.079 36 F CA 1.701 59.565 58.000 -0.226 0.000 1.264 36 F CB -0.030 38.743 39.000 -0.377 0.000 1.011 36 F HN -0.063 nan 8.300 nan 0.000 0.487 37 F N -1.530 118.581 119.950 0.270 0.000 2.592 37 F HA 0.336 4.863 4.527 0.000 0.000 0.280 37 F C 1.898 177.749 175.800 0.084 0.000 1.083 37 F CA 0.530 58.626 58.000 0.159 0.000 1.365 37 F CB -0.287 38.825 39.000 0.186 0.000 1.100 37 F HN -0.104 nan 8.300 nan 0.000 0.633 38 G N 1.794 110.778 108.800 0.306 0.000 2.149 38 G HA2 -0.250 3.710 3.960 0.000 0.000 0.235 38 G HA3 -0.250 3.710 3.960 0.000 0.000 0.235 38 G C -0.471 174.538 174.900 0.181 0.000 1.018 38 G CA -0.057 45.156 45.100 0.189 0.000 0.728 38 G HN 0.258 nan 8.290 nan 0.000 0.508 39 L N -0.136 121.227 121.223 0.232 0.000 2.386 39 L HA 0.576 4.916 4.340 0.000 0.000 0.271 39 L C 1.476 178.449 176.870 0.172 0.000 0.993 39 L CA -1.156 53.779 54.840 0.158 0.000 0.819 39 L CB 1.795 43.913 42.059 0.099 0.000 1.294 39 L HN 0.520 nan 8.230 nan 0.000 0.414 40 c N 1.145 119.816 118.600 0.119 0.000 2.538 40 c HA 0.079 4.649 4.570 0.000 0.000 0.408 40 c C 1.992 176.153 174.090 0.118 0.000 1.421 40 c CA -0.531 55.867 56.329 0.114 0.000 1.642 40 c CB -0.171 42.382 42.510 0.072 0.000 2.553 40 c HN 1.085 nan 8.230 nan 0.000 0.604 41 R N 3.811 124.418 120.500 0.177 0.000 2.153 41 R HA -0.209 4.132 4.340 0.000 0.000 0.252 41 R C 1.394 177.717 176.300 0.039 0.000 1.158 41 R CA 2.507 58.710 56.100 0.172 0.000 0.975 41 R CB -1.081 29.370 30.300 0.252 0.000 0.871 41 R HN 0.833 nan 8.270 nan 0.000 0.450 42 I N 0.651 121.239 120.570 0.030 0.000 2.076 42 I HA -0.357 3.813 4.170 0.000 0.000 0.237 42 I C 2.309 178.402 176.117 -0.040 0.000 1.059 42 I CA 1.709 63.005 61.300 -0.006 0.000 1.317 42 I CB -0.782 37.222 38.000 0.007 0.000 1.037 42 I HN 0.259 nan 8.210 nan 0.000 0.398 43 C N 0.628 119.916 119.300 -0.020 0.000 2.391 43 C HA -0.209 4.252 4.460 0.000 0.000 0.276 43 C C 2.771 177.702 174.990 -0.099 0.000 1.217 43 C CA 0.862 59.858 59.018 -0.037 0.000 1.766 43 C CB -1.252 26.488 27.740 -0.001 0.000 2.046 43 C HN 0.552 nan 8.230 nan 0.000 0.475 44 L N 1.793 122.938 121.223 -0.130 0.000 1.971 44 L HA -0.162 4.178 4.340 0.000 0.000 0.215 44 L C 2.655 179.340 176.870 -0.308 0.000 1.072 44 L CA 2.212 56.888 54.840 -0.274 0.000 0.758 44 L CB -1.153 40.693 42.059 -0.354 0.000 0.889 44 L HN 0.328 nan 8.230 nan 0.000 0.433 45 R N -0.379 119.951 120.500 -0.283 0.000 2.103 45 R HA -0.222 4.118 4.340 0.000 0.000 0.234 45 R C 2.156 178.219 176.300 -0.395 0.000 1.132 45 R CA 2.159 58.017 56.100 -0.403 0.000 0.925 45 R CB -0.525 29.593 30.300 -0.303 0.000 0.842 45 R HN 0.560 nan 8.270 nan 0.000 0.430 46 E N 0.092 120.168 120.200 -0.207 0.000 2.132 46 E HA -0.290 4.060 4.350 0.000 0.000 0.218 46 E C 2.065 178.624 176.600 -0.070 0.000 1.058 46 E CA 2.416 58.759 56.400 -0.096 0.000 0.882 46 E CB -0.331 29.337 29.700 -0.053 0.000 0.774 46 E HN 0.435 nan 8.360 nan 0.000 0.467 47 L N -0.145 121.017 121.223 -0.102 0.000 2.162 47 L HA 0.001 4.341 4.340 0.000 0.000 0.205 47 L C 2.563 179.385 176.870 -0.080 0.000 1.086 47 L CA 0.644 55.442 54.840 -0.070 0.000 0.778 47 L CB -0.367 41.646 42.059 -0.076 0.000 0.928 47 L HN 0.075 nan 8.230 nan 0.000 0.446 48 A N -0.195 122.519 122.820 -0.176 0.000 1.958 48 A HA -0.285 4.035 4.320 0.000 0.000 0.221 48 A C 2.113 179.693 177.584 -0.008 0.000 1.178 48 A CA 1.988 53.922 52.037 -0.172 0.000 0.642 48 A CB -0.708 18.111 19.000 -0.301 0.000 0.816 48 A HN 0.414 nan 8.150 nan 0.000 0.453 49 H N -0.428 118.604 119.070 -0.063 0.000 2.307 49 H HA 0.045 4.601 4.556 0.000 0.000 0.303 49 H C 1.905 177.215 175.328 -0.029 0.000 1.073 49 H CA 1.498 57.522 56.048 -0.040 0.000 1.338 49 H CB -0.356 29.385 29.762 -0.035 0.000 1.389 49 H HN 0.500 nan 8.280 nan 0.000 0.503 50 K N -0.223 120.243 120.400 0.109 0.000 2.360 50 K HA -0.057 4.263 4.320 0.000 0.000 0.201 50 K C 0.834 177.454 176.600 0.034 0.000 1.046 50 K CA 0.790 57.107 56.287 0.051 0.000 0.945 50 K CB 0.155 32.674 32.500 0.032 0.000 0.750 50 K HN 0.523 nan 8.250 nan 0.000 0.464 51 G N 1.189 110.010 108.800 0.035 0.000 2.131 51 G HA2 -0.264 3.696 3.960 0.000 0.000 0.223 51 G HA3 -0.264 3.696 3.960 0.000 0.000 0.223 51 G C 0.382 175.293 174.900 0.019 0.000 0.990 51 G CA 0.094 45.209 45.100 0.025 0.000 0.671 51 G HN 0.371 nan 8.290 nan 0.000 0.521 52 Q N -0.799 119.007 119.800 0.010 0.000 2.444 52 Q HA 0.305 4.645 4.340 0.000 0.000 0.206 52 Q C 0.877 176.891 176.000 0.022 0.000 0.948 52 Q CA 0.411 56.222 55.803 0.013 0.000 0.946 52 Q CB 0.269 29.012 28.738 0.008 0.000 1.027 52 Q HN 0.547 nan 8.270 nan 0.000 0.513 53 L N 3.299 124.528 121.223 0.010 0.000 2.295 53 L HA 0.387 4.727 4.340 0.000 0.000 0.281 53 L C -2.179 174.741 176.870 0.084 0.000 1.018 53 L CA -1.994 52.875 54.840 0.049 0.000 0.841 53 L CB 0.985 42.999 42.059 -0.075 0.000 1.218 53 L HN -0.098 nan 8.230 nan 0.000 0.424 54 P HA 0.005 nan 4.420 nan 0.000 0.266 54 P C 0.885 178.255 177.300 0.117 0.000 1.195 54 P CA 0.633 63.794 63.100 0.101 0.000 0.768 54 P CB 1.107 32.867 31.700 0.101 0.000 0.838 55 G N 1.815 110.661 108.800 0.077 0.000 2.238 55 G HA2 -0.276 3.684 3.960 0.000 0.000 0.270 55 G HA3 -0.276 3.684 3.960 0.000 0.000 0.270 55 G C 0.188 175.123 174.900 0.059 0.000 0.977 55 G CA 0.324 45.462 45.100 0.064 0.000 0.639 55 G HN 0.554 nan 8.290 nan 0.000 0.544 56 V N 1.955 121.912 119.914 0.073 0.000 2.381 56 V HA 0.445 4.565 4.120 0.000 0.000 0.257 56 V C 0.937 177.041 176.094 0.017 0.000 1.057 56 V CA 0.367 62.694 62.300 0.043 0.000 1.013 56 V CB 0.622 32.459 31.823 0.022 0.000 1.069 56 V HN 0.535 nan 8.190 nan 0.000 0.484 57 R N 3.849 124.360 120.500 0.018 0.000 2.893 57 R HA 0.541 4.881 4.340 0.000 0.000 0.245 57 R C -0.335 175.984 176.300 0.032 0.000 1.192 57 R CA -1.009 55.107 56.100 0.026 0.000 1.077 57 R CB 1.215 31.530 30.300 0.026 0.000 1.253 57 R HN 0.471 nan 8.270 nan 0.000 0.505 58 K N 1.154 121.584 120.400 0.050 0.000 2.263 58 K HA 0.285 4.605 4.320 0.000 0.000 0.272 58 K C -0.693 175.962 176.600 0.093 0.000 1.033 58 K CA -0.335 55.993 56.287 0.069 0.000 0.884 58 K CB 1.749 34.293 32.500 0.074 0.000 1.107 58 K HN 0.667 nan 8.250 nan 0.000 0.460 59 A N 2.204 125.102 122.820 0.130 0.000 2.520 59 A HA 0.112 4.432 4.320 0.000 0.000 0.235 59 A C 0.013 177.778 177.584 0.302 0.000 1.065 59 A CA 0.463 52.639 52.037 0.231 0.000 0.764 59 A CB 0.316 19.519 19.000 0.338 0.000 1.002 59 A HN 0.540 nan 8.150 nan 0.000 0.502 60 S N 1.086 117.022 115.700 0.394 0.000 2.653 60 S HA 0.575 5.045 4.470 0.000 0.000 0.268 60 S C -1.070 173.798 174.600 0.447 0.000 1.153 60 S CA -0.303 58.082 58.200 0.308 0.000 1.036 60 S CB 0.291 63.578 63.200 0.144 0.000 1.103 60 S HN 1.236 nan 8.310 nan 0.000 0.466 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 29.460 29.460 -0.000 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535