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 3i9d_1_Q 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 0.000 177.602 177.584 0.031 0.000 1.274 2 A CA 0.000 52.051 52.037 0.023 0.000 0.836 2 A CB 0.000 19.015 19.000 0.025 0.000 0.831 3 R N 1.834 122.350 120.500 0.027 0.000 1.240 3 R HA 0.086 4.426 4.340 0.000 0.000 0.091 3 R C 1.866 178.188 176.300 0.036 0.000 0.586 3 R CA 1.549 57.668 56.100 0.032 0.000 1.956 3 R CB -0.261 30.053 30.300 0.025 0.000 0.524 3 R HN 0.666 nan 8.270 nan 0.000 0.749 4 K N -0.369 120.048 120.400 0.029 0.000 2.066 4 K HA -0.283 4.037 4.320 0.000 0.000 0.221 4 K C 1.896 178.513 176.600 0.029 0.000 1.056 4 K CA 2.181 58.484 56.287 0.026 0.000 0.950 4 K CB -0.504 32.007 32.500 0.019 0.000 0.726 4 K HN 0.536 nan 8.250 nan 0.000 0.456 5 A N 0.566 123.403 122.820 0.028 0.000 2.194 5 A HA -0.157 4.163 4.320 0.000 0.000 0.220 5 A C 1.884 179.493 177.584 0.042 0.000 1.162 5 A CA 1.292 53.346 52.037 0.029 0.000 0.674 5 A CB -0.297 18.718 19.000 0.025 0.000 0.789 5 A HN 0.432 nan 8.150 nan 0.000 0.470 6 L N -0.919 120.338 121.223 0.057 0.000 2.642 6 L HA 0.228 4.568 4.340 0.000 0.000 0.233 6 L C 2.128 179.063 176.870 0.108 0.000 1.077 6 L CA 0.682 55.579 54.840 0.094 0.000 0.879 6 L CB -0.034 42.085 42.059 0.100 0.000 1.151 6 L HN 0.534 nan 8.230 nan 0.000 0.495 7 I N -2.436 118.177 120.570 0.072 0.000 2.286 7 I HA -0.149 4.021 4.170 0.000 0.000 0.245 7 I C 2.177 178.301 176.117 0.012 0.000 1.104 7 I CA 1.311 62.644 61.300 0.054 0.000 1.397 7 I CB -0.213 37.811 38.000 0.041 0.000 1.072 7 I HN 0.139 nan 8.210 nan 0.000 0.417 8 E N 2.098 122.305 120.200 0.013 0.000 2.015 8 E HA -0.243 4.107 4.350 0.000 0.000 0.191 8 E C 2.174 178.763 176.600 -0.018 0.000 0.991 8 E CA 1.592 57.989 56.400 -0.005 0.000 0.802 8 E CB -0.310 29.391 29.700 0.002 0.000 0.759 8 E HN 0.476 nan 8.360 nan 0.000 0.447 9 K N -0.529 119.874 120.400 0.005 0.000 2.520 9 K HA -0.153 4.167 4.320 0.000 0.000 0.197 9 K C 1.418 177.995 176.600 -0.038 0.000 1.044 9 K CA 1.015 57.306 56.287 0.006 0.000 0.938 9 K CB -0.138 32.392 32.500 0.049 0.000 0.767 9 K HN 0.190 nan 8.250 nan 0.000 0.481 10 A N 0.604 123.362 122.820 -0.103 0.000 1.997 10 A HA 0.009 4.329 4.320 0.000 0.000 0.212 10 A C 1.608 179.057 177.584 -0.224 0.000 1.178 10 A CA 0.470 52.321 52.037 -0.309 0.000 0.698 10 A CB 0.021 18.748 19.000 -0.455 0.000 0.842 10 A HN 0.242 nan 8.150 nan 0.000 0.458 11 K N 0.287 120.611 120.400 -0.126 0.000 2.211 11 K HA -0.106 4.214 4.320 0.000 0.000 0.203 11 K C 0.387 176.940 176.600 -0.078 0.000 1.050 11 K CA 0.997 57.230 56.287 -0.090 0.000 0.945 11 K CB -0.123 32.344 32.500 -0.056 0.000 0.732 11 K HN 0.611 nan 8.250 nan 0.000 0.451 12 R N 1.064 121.521 120.500 -0.072 0.000 2.248 12 R HA 0.151 4.491 4.340 0.000 0.000 0.337 12 R C 0.275 176.533 176.300 -0.070 0.000 1.106 12 R CA -0.022 56.042 56.100 -0.060 0.000 0.959 12 R CB 0.503 30.775 30.300 -0.046 0.000 1.075 12 R HN -0.225 nan 8.270 nan 0.000 0.480 13 T N 2.684 117.197 114.554 -0.068 0.000 2.946 13 T HA -0.024 4.326 4.350 0.000 0.000 0.271 13 T C -1.185 173.473 174.700 -0.070 0.000 1.104 13 T CA 0.197 62.257 62.100 -0.066 0.000 1.114 13 T CB -0.858 67.978 68.868 -0.053 0.000 0.867 13 T HN 0.545 nan 8.240 nan 0.000 0.513 14 P HA -0.068 nan 4.420 nan 0.000 0.271 14 P C -0.050 177.148 177.300 -0.171 0.000 1.179 14 P CA 0.808 63.840 63.100 -0.113 0.000 0.766 14 P CB 0.228 31.871 31.700 -0.095 0.000 0.789 15 K N 1.371 121.588 120.400 -0.305 0.000 7.314 15 K HA -0.165 4.155 4.320 0.000 0.000 0.694 15 K C -0.292 176.000 176.600 -0.513 0.000 2.568 15 K CA 0.500 56.387 56.287 -0.666 0.000 1.889 15 K CB -1.114 31.009 32.500 -0.628 0.000 2.060 15 K HN 0.492 nan 8.250 nan 0.000 0.284 16 F N 0.776 120.735 119.950 0.015 0.000 1.830 16 F HA -0.331 4.196 4.527 0.000 0.000 0.417 16 F C 1.925 177.737 175.800 0.020 0.000 0.801 16 F CA 1.359 59.369 58.000 0.016 0.000 0.885 16 F CB -0.567 38.444 39.000 0.019 0.000 0.748 16 F HN 0.677 nan 8.300 nan 0.000 0.576 17 K N 1.690 122.178 120.400 0.148 0.000 2.173 17 K HA -0.209 4.111 4.320 0.000 0.000 0.207 17 K C 1.596 178.260 176.600 0.107 0.000 1.046 17 K CA 2.168 58.508 56.287 0.090 0.000 0.929 17 K CB -0.665 31.875 32.500 0.067 0.000 0.720 17 K HN 0.619 nan 8.250 nan 0.000 0.453 18 V N -0.332 119.666 119.914 0.140 0.000 2.231 18 V HA -0.322 3.798 4.120 0.000 0.000 0.248 18 V C 2.378 178.557 176.094 0.142 0.000 1.054 18 V CA 1.784 64.156 62.300 0.120 0.000 1.015 18 V CB -1.008 30.877 31.823 0.103 0.000 0.638 18 V HN 0.323 nan 8.190 nan 0.000 0.444 19 R N 1.774 122.385 120.500 0.185 0.000 2.179 19 R HA -0.141 4.199 4.340 0.000 0.000 0.238 19 R C 1.484 177.938 176.300 0.257 0.000 1.119 19 R CA 1.729 57.958 56.100 0.215 0.000 0.915 19 R CB -1.394 29.039 30.300 0.222 0.000 0.870 19 R HN 0.754 nan 8.270 nan 0.000 0.432 20 A N 1.615 124.521 122.820 0.145 0.000 2.610 20 A HA -0.084 4.236 4.320 0.000 0.000 0.250 20 A C -0.224 177.437 177.584 0.128 0.000 0.978 20 A CA 0.868 52.927 52.037 0.038 0.000 0.827 20 A CB -0.561 18.434 19.000 -0.009 0.000 0.867 20 A HN 0.414 nan 8.150 nan 0.000 0.495 21 Y N 0.332 120.649 120.300 0.028 0.000 2.693 21 Y HA 0.792 5.342 4.550 0.000 0.000 0.331 21 Y C 0.887 176.805 175.900 0.030 0.000 1.092 21 Y CA -0.714 57.403 58.100 0.028 0.000 1.131 21 Y CB -0.120 38.357 38.460 0.029 0.000 1.318 21 Y HN 0.720 nan 8.280 nan 0.000 0.510 22 T N -0.812 113.865 114.554 0.206 0.000 2.885 22 T HA 0.530 4.880 4.350 0.000 0.000 0.356 22 T C -0.374 174.394 174.700 0.113 0.000 1.137 22 T CA -0.271 61.899 62.100 0.117 0.000 1.014 22 T CB 0.323 69.270 68.868 0.132 0.000 1.410 22 T HN 0.887 nan 8.240 nan 0.000 0.532 23 R N -0.686 119.879 120.500 0.107 0.000 3.076 23 R HA 0.092 4.432 4.340 0.000 0.000 0.293 23 R C -0.554 175.794 176.300 0.080 0.000 0.724 23 R CA 0.071 56.229 56.100 0.098 0.000 0.919 23 R CB -1.133 29.192 30.300 0.042 0.000 1.493 23 R HN 1.188 nan 8.270 nan 0.000 0.391 24 c N 4.066 122.724 118.600 0.098 0.000 2.334 24 c HA 0.072 4.642 4.570 0.000 0.000 0.395 24 c C 1.954 176.084 174.090 0.067 0.000 1.507 24 c CA 0.195 56.580 56.329 0.092 0.000 1.494 24 c CB -0.637 41.924 42.510 0.085 0.000 2.509 24 c HN 0.625 nan 8.230 nan 0.000 0.599 25 V N 5.984 125.938 119.914 0.067 0.000 2.594 25 V HA -0.144 3.976 4.120 0.000 0.000 0.253 25 V C 2.658 178.776 176.094 0.040 0.000 1.069 25 V CA 2.470 64.799 62.300 0.048 0.000 1.082 25 V CB -1.127 30.728 31.823 0.052 0.000 0.680 25 V HN 0.977 nan 8.190 nan 0.000 0.469 26 R N -0.480 120.046 120.500 0.043 0.000 2.048 26 R HA -0.052 4.288 4.340 0.000 0.000 0.221 26 R C 2.322 178.636 176.300 0.024 0.000 1.174 26 R CA 1.798 57.916 56.100 0.029 0.000 0.971 26 R CB -0.426 29.889 30.300 0.024 0.000 0.863 26 R HN 0.544 nan 8.270 nan 0.000 0.439 27 c N -0.803 117.811 118.600 0.025 0.000 2.475 27 c HA 0.362 4.932 4.570 0.000 0.000 0.279 27 c C 1.770 175.878 174.090 0.030 0.000 1.322 27 c CA 0.354 56.696 56.329 0.022 0.000 1.734 27 c CB -0.369 42.152 42.510 0.018 0.000 2.005 27 c HN 0.846 nan 8.230 nan 0.000 0.495 28 G N 0.393 109.218 108.800 0.041 0.000 2.179 28 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 28 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 28 G C 0.187 175.125 174.900 0.063 0.000 0.990 28 G CA 0.108 45.237 45.100 0.049 0.000 0.646 28 G HN 0.619 nan 8.290 nan 0.000 0.517 29 R N 0.494 121.031 120.500 0.062 0.000 2.590 29 R HA 0.542 4.882 4.340 0.000 0.000 0.274 29 R C 1.603 177.960 176.300 0.094 0.000 1.061 29 R CA 0.832 56.972 56.100 0.068 0.000 1.081 29 R CB 0.513 30.848 30.300 0.058 0.000 0.984 29 R HN 0.468 nan 8.270 nan 0.000 0.448 30 A N 4.853 127.730 122.820 0.096 0.000 2.147 30 A HA 0.133 4.453 4.320 0.000 0.000 0.211 30 A C 0.488 178.131 177.584 0.099 0.000 1.160 30 A CA 0.328 52.440 52.037 0.126 0.000 0.781 30 A CB 0.213 19.279 19.000 0.111 0.000 0.842 30 A HN 0.630 nan 8.150 nan 0.000 0.475 31 R N -0.578 119.967 120.500 0.076 0.000 2.536 31 R HA 0.425 4.765 4.340 0.000 0.000 0.279 31 R C -0.016 176.340 176.300 0.094 0.000 1.001 31 R CA 0.035 56.175 56.100 0.067 0.000 1.027 31 R CB 0.888 31.215 30.300 0.045 0.000 1.096 31 R HN 0.232 nan 8.270 nan 0.000 0.502 32 S N 0.615 116.369 115.700 0.091 0.000 3.484 32 S HA -0.119 4.351 4.470 0.000 0.000 0.384 32 S C -0.576 174.166 174.600 0.237 0.000 0.932 32 S CA -0.038 58.245 58.200 0.139 0.000 1.293 32 S CB -0.616 62.688 63.200 0.173 0.000 0.919 32 S HN 0.374 nan 8.310 nan 0.000 0.540 33 V N 5.536 125.559 119.914 0.181 0.000 2.294 33 V HA 0.342 4.462 4.120 0.000 0.000 0.272 33 V C 0.004 176.252 176.094 0.256 0.000 1.027 33 V CA -0.759 61.684 62.300 0.239 0.000 0.823 33 V CB 0.477 32.399 31.823 0.164 0.000 1.030 33 V HN 0.532 nan 8.190 nan 0.000 0.457 34 Y N 4.959 125.340 120.300 0.134 0.000 2.697 34 Y HA 0.170 4.720 4.550 0.000 0.000 0.349 34 Y C 1.808 177.833 175.900 0.208 0.000 1.120 34 Y CA -0.358 57.852 58.100 0.183 0.000 1.468 34 Y CB 0.007 38.613 38.460 0.244 0.000 1.182 34 Y HN 0.564 nan 8.280 nan 0.000 0.525 35 R N 1.748 122.384 120.500 0.228 0.000 2.112 35 R HA -0.295 4.045 4.340 0.000 0.000 0.242 35 R C 1.782 178.207 176.300 0.207 0.000 1.137 35 R CA 2.170 58.372 56.100 0.170 0.000 0.944 35 R CB -0.731 29.631 30.300 0.102 0.000 0.857 35 R HN 0.629 nan 8.270 nan 0.000 0.435 36 F N 1.068 121.072 119.950 0.089 0.000 2.015 36 F HA -0.267 4.260 4.527 0.000 0.000 0.297 36 F C 2.024 177.785 175.800 -0.064 0.000 1.141 36 F CA 1.600 59.589 58.000 -0.019 0.000 1.192 36 F CB -0.595 38.371 39.000 -0.056 0.000 0.957 36 F HN -0.134 nan 8.300 nan 0.000 0.491 37 F N 0.333 120.656 119.950 0.621 0.000 2.259 37 F HA 0.155 4.682 4.527 0.000 0.000 0.298 37 F C 2.116 178.031 175.800 0.191 0.000 1.088 37 F CA 1.350 59.583 58.000 0.388 0.000 1.358 37 F CB -0.888 38.264 39.000 0.254 0.000 1.040 37 F HN 0.240 nan 8.300 nan 0.000 0.505 38 G N 0.971 109.987 108.800 0.362 0.000 2.171 38 G HA2 -0.247 3.713 3.960 0.000 0.000 0.238 38 G HA3 -0.247 3.713 3.960 0.000 0.000 0.238 38 G C -0.228 174.794 174.900 0.203 0.000 1.039 38 G CA 0.085 45.317 45.100 0.219 0.000 0.759 38 G HN 0.288 nan 8.290 nan 0.000 0.501 39 L N -0.952 120.416 121.223 0.241 0.000 2.283 39 L HA 0.719 5.059 4.340 0.000 0.000 0.259 39 L C 1.272 178.225 176.870 0.138 0.000 1.027 39 L CA -1.081 53.842 54.840 0.138 0.000 0.828 39 L CB 1.976 44.064 42.059 0.048 0.000 1.380 39 L HN 0.500 nan 8.230 nan 0.000 0.425 40 c N -0.636 118.007 118.600 0.071 0.000 2.463 40 c HA 0.344 4.914 4.570 0.000 0.000 0.380 40 c C 1.770 175.860 174.090 -0.000 0.000 1.264 40 c CA -0.802 55.572 56.329 0.076 0.000 2.161 40 c CB 0.707 43.248 42.510 0.052 0.000 2.515 40 c HN 1.003 nan 8.230 nan 0.000 0.565 41 R N 1.981 122.504 120.500 0.038 0.000 2.332 41 R HA -0.135 4.205 4.340 0.000 0.000 0.239 41 R C 0.851 177.086 176.300 -0.109 0.000 1.160 41 R CA 1.738 57.793 56.100 -0.076 0.000 1.020 41 R CB -0.363 29.980 30.300 0.073 0.000 0.859 41 R HN 0.794 nan 8.270 nan 0.000 0.478 42 I N 0.123 120.652 120.570 -0.068 0.000 2.947 42 I HA -0.065 4.105 4.170 0.000 0.000 0.263 42 I C 2.470 178.533 176.117 -0.090 0.000 1.130 42 I CA 0.038 61.292 61.300 -0.076 0.000 1.448 42 I CB -1.433 36.539 38.000 -0.047 0.000 1.222 42 I HN 0.185 nan 8.210 nan 0.000 0.453 43 c N 1.752 120.314 118.600 -0.063 0.000 2.326 43 c HA -0.259 4.311 4.570 0.000 0.000 0.269 43 c C 2.801 176.829 174.090 -0.104 0.000 1.140 43 c CA 1.496 57.793 56.329 -0.054 0.000 1.798 43 c CB -1.534 40.965 42.510 -0.018 0.000 2.053 43 c HN 0.587 nan 8.230 nan 0.000 0.438 44 L N 1.647 122.762 121.223 -0.179 0.000 1.924 44 L HA -0.154 4.186 4.340 0.000 0.000 0.222 44 L C 2.557 179.309 176.870 -0.197 0.000 1.081 44 L CA 2.225 56.893 54.840 -0.288 0.000 0.780 44 L CB -1.442 40.327 42.059 -0.483 0.000 0.891 44 L HN 0.270 nan 8.230 nan 0.000 0.434 45 R N -0.685 119.714 120.500 -0.167 0.000 2.196 45 R HA -0.247 4.093 4.340 0.000 0.000 0.259 45 R C 2.143 178.393 176.300 -0.084 0.000 1.154 45 R CA 2.132 58.182 56.100 -0.084 0.000 0.976 45 R CB -0.304 29.927 30.300 -0.114 0.000 0.888 45 R HN 0.651 nan 8.270 nan 0.000 0.453 46 E N 0.355 120.488 120.200 -0.112 0.000 2.001 46 E HA -0.204 4.146 4.350 0.000 0.000 0.195 46 E C 2.207 178.786 176.600 -0.035 0.000 1.002 46 E CA 1.319 57.661 56.400 -0.096 0.000 0.819 46 E CB -0.481 29.174 29.700 -0.074 0.000 0.769 46 E HN 0.358 nan 8.360 nan 0.000 0.454 47 L N 1.010 122.211 121.223 -0.038 0.000 1.956 47 L HA -0.251 4.089 4.340 0.000 0.000 0.216 47 L C 2.718 179.589 176.870 0.000 0.000 1.073 47 L CA 1.400 56.230 54.840 -0.018 0.000 0.762 47 L CB -1.064 40.975 42.059 -0.032 0.000 0.889 47 L HN 0.091 nan 8.230 nan 0.000 0.433 48 A N 0.008 122.809 122.820 -0.033 0.000 1.891 48 A HA -0.394 3.926 4.320 0.000 0.000 0.221 48 A C 1.997 179.604 177.584 0.039 0.000 1.394 48 A CA 2.673 54.695 52.037 -0.024 0.000 0.730 48 A CB -1.507 17.465 19.000 -0.047 0.000 0.845 48 A HN 0.568 nan 8.150 nan 0.000 0.471 49 H N -0.089 118.945 119.070 -0.061 0.000 2.444 49 H HA -0.173 4.383 4.556 0.000 0.000 0.294 49 H C 1.985 177.296 175.328 -0.027 0.000 1.125 49 H CA 2.170 58.194 56.048 -0.040 0.000 1.230 49 H CB -0.139 29.600 29.762 -0.038 0.000 1.361 49 H HN 0.653 nan 8.280 nan 0.000 0.508 50 K N -1.892 118.566 120.400 0.096 0.000 2.186 50 K HA 0.109 4.429 4.320 0.000 0.000 0.202 50 K C 1.402 178.017 176.600 0.026 0.000 1.052 50 K CA 0.771 57.087 56.287 0.049 0.000 0.965 50 K CB 0.582 33.103 32.500 0.035 0.000 0.746 50 K HN 0.450 nan 8.250 nan 0.000 0.457 51 G N 1.306 110.117 108.800 0.020 0.000 2.184 51 G HA2 -0.244 3.716 3.960 0.000 0.000 0.206 51 G HA3 -0.244 3.716 3.960 0.000 0.000 0.206 51 G C 0.345 175.261 174.900 0.027 0.000 0.995 51 G CA -0.180 44.929 45.100 0.016 0.000 0.651 51 G HN 0.302 nan 8.290 nan 0.000 0.511 52 Q N -0.143 119.674 119.800 0.029 0.000 2.344 52 Q HA 0.389 4.729 4.340 0.000 0.000 0.212 52 Q C 0.298 176.336 176.000 0.064 0.000 0.943 52 Q CA 0.443 56.270 55.803 0.040 0.000 0.955 52 Q CB 0.107 28.865 28.738 0.034 0.000 1.000 52 Q HN 0.549 nan 8.270 nan 0.000 0.488 53 L N 1.429 122.692 121.223 0.067 0.000 2.427 53 L HA 0.410 4.750 4.340 0.000 0.000 0.264 53 L C -2.464 174.480 176.870 0.123 0.000 0.989 53 L CA -2.188 52.727 54.840 0.125 0.000 0.865 53 L CB 1.561 43.654 42.059 0.057 0.000 1.209 53 L HN -0.155 nan 8.230 nan 0.000 0.430 54 P HA 0.065 nan 4.420 nan 0.000 0.264 54 P C 0.956 178.321 177.300 0.107 0.000 1.193 54 P CA 0.588 63.751 63.100 0.104 0.000 0.763 54 P CB 0.801 32.560 31.700 0.099 0.000 0.810 55 G N 1.780 110.622 108.800 0.069 0.000 2.180 55 G HA2 -0.243 3.717 3.960 0.000 0.000 0.263 55 G HA3 -0.243 3.717 3.960 0.000 0.000 0.263 55 G C 0.151 175.084 174.900 0.055 0.000 0.989 55 G CA 0.008 45.141 45.100 0.055 0.000 0.692 55 G HN 0.522 nan 8.290 nan 0.000 0.526 56 V N 0.484 120.436 119.914 0.064 0.000 2.406 56 V HA 0.649 4.769 4.120 0.000 0.000 0.272 56 V C 0.633 176.729 176.094 0.003 0.000 1.043 56 V CA -0.232 62.092 62.300 0.041 0.000 0.915 56 V CB 1.390 33.235 31.823 0.037 0.000 0.988 56 V HN 0.468 nan 8.190 nan 0.000 0.466 57 R N 3.350 123.846 120.500 -0.006 0.000 2.621 57 R HA 0.375 4.715 4.340 0.000 0.000 0.284 57 R C -0.407 175.884 176.300 -0.015 0.000 0.998 57 R CA -0.932 55.159 56.100 -0.015 0.000 0.895 57 R CB 1.307 31.605 30.300 -0.002 0.000 1.195 57 R HN 0.506 nan 8.270 nan 0.000 0.450 58 K N 2.771 123.149 120.400 -0.037 0.000 2.466 58 K HA 0.061 4.381 4.320 0.000 0.000 0.278 58 K C -0.756 175.866 176.600 0.036 0.000 1.048 58 K CA 0.392 56.663 56.287 -0.028 0.000 1.088 58 K CB 0.495 32.952 32.500 -0.072 0.000 0.884 58 K HN 0.709 nan 8.250 nan 0.000 0.478 59 A N 3.224 126.103 122.820 0.099 0.000 2.332 59 A HA 0.447 4.767 4.320 0.000 0.000 0.258 59 A C -0.554 177.175 177.584 0.243 0.000 1.087 59 A CA -0.133 52.039 52.037 0.225 0.000 0.802 59 A CB 0.466 19.712 19.000 0.410 0.000 1.042 59 A HN 0.664 nan 8.150 nan 0.000 0.489 60 S N 0.140 116.060 115.700 0.367 0.000 2.616 60 S HA 0.558 5.028 4.470 0.000 0.000 0.276 60 S C -1.085 173.755 174.600 0.400 0.000 1.159 60 S CA -0.293 58.046 58.200 0.231 0.000 1.000 60 S CB 0.504 63.768 63.200 0.106 0.000 1.117 60 S HN 1.416 nan 8.310 nan 0.000 0.464 61 W N 0.000 121.297 121.300 -0.006 0.000 2.388 61 W HA 0.000 4.660 4.660 0.000 0.000 0.303 61 W CA 0.000 57.343 57.345 -0.004 0.000 1.226 61 W CB 0.000 29.459 29.460 -0.003 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535