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 1or7_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQKEQLSALM DGETLDSELL NELAHNPEMQ KTWESYHLIR DSMRGDTPEV DATA SEQUENCE LHFDISSRVM AAIE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 Q N 1.375 121.196 119.800 0.034 0.000 2.222 2 Q HA 0.444 4.784 4.340 0.000 0.000 0.252 2 Q C -0.059 175.976 176.000 0.058 0.000 0.926 2 Q CA -0.429 55.399 55.803 0.041 0.000 0.899 2 Q CB 2.131 30.893 28.738 0.039 0.000 1.250 2 Q HN 0.800 nan 8.270 nan 0.000 0.441 3 K N 1.030 121.470 120.400 0.066 0.000 2.152 3 K HA -0.213 4.107 4.320 0.000 0.000 0.206 3 K C 1.595 178.281 176.600 0.144 0.000 1.048 3 K CA 1.333 57.680 56.287 0.100 0.000 0.933 3 K CB 0.260 32.827 32.500 0.111 0.000 0.721 3 K HN 0.630 nan 8.250 nan 0.000 0.447 4 E N 1.219 121.482 120.200 0.105 0.000 2.153 4 E HA -0.227 4.124 4.350 0.000 0.000 0.194 4 E C 1.822 178.476 176.600 0.090 0.000 0.988 4 E CA 1.114 57.568 56.400 0.091 0.000 0.811 4 E CB 0.187 29.921 29.700 0.055 0.000 0.746 4 E HN 0.333 nan 8.360 nan 0.000 0.466 5 Q N 0.348 120.198 119.800 0.084 0.000 2.123 5 Q HA -0.110 4.231 4.340 0.000 0.000 0.199 5 Q C 2.434 178.504 176.000 0.117 0.000 0.966 5 Q CA 1.061 56.913 55.803 0.082 0.000 0.845 5 Q CB -0.106 28.669 28.738 0.063 0.000 0.907 5 Q HN 0.359 nan 8.270 nan 0.000 0.439 6 L N 0.184 121.492 121.223 0.143 0.000 2.042 6 L HA -0.243 4.097 4.340 0.000 0.000 0.210 6 L C 2.481 179.504 176.870 0.256 0.000 1.076 6 L CA 1.444 56.412 54.840 0.214 0.000 0.749 6 L CB -0.355 41.822 42.059 0.197 0.000 0.893 6 L HN 0.179 nan 8.230 nan 0.000 0.432 7 S N -0.540 115.301 115.700 0.235 0.000 2.359 7 S HA -0.237 4.233 4.470 0.000 0.000 0.224 7 S C 2.113 176.767 174.600 0.089 0.000 1.035 7 S CA 1.398 59.697 58.200 0.164 0.000 1.018 7 S CB -0.368 62.889 63.200 0.096 0.000 0.876 7 S HN 0.663 nan 8.310 nan 0.000 0.448 8 A N 1.146 124.019 122.820 0.087 0.000 1.908 8 A HA -0.031 4.289 4.320 0.000 0.000 0.218 8 A C 2.115 179.759 177.584 0.100 0.000 1.181 8 A CA 1.593 53.672 52.037 0.071 0.000 0.627 8 A CB -0.880 18.155 19.000 0.059 0.000 0.818 8 A HN 0.522 nan 8.150 nan 0.000 0.445 9 L N -0.054 121.259 121.223 0.151 0.000 2.083 9 L HA -0.153 4.187 4.340 0.000 0.000 0.209 9 L C 2.696 179.722 176.870 0.261 0.000 1.083 9 L CA 2.463 57.425 54.840 0.203 0.000 0.752 9 L CB -0.651 41.554 42.059 0.244 0.000 0.899 9 L HN 0.704 nan 8.230 nan 0.000 0.433 10 M N -2.880 116.865 119.600 0.242 0.000 2.476 10 M HA -0.056 4.424 4.480 0.000 0.000 0.262 10 M C 0.620 176.942 176.300 0.038 0.000 1.079 10 M CA 1.549 56.908 55.300 0.098 0.000 1.104 10 M CB -0.316 32.138 32.600 -0.244 0.000 1.409 10 M HN 0.026 nan 8.290 nan 0.000 0.467 11 D N 1.094 121.519 120.400 0.043 0.000 2.339 11 D HA 0.212 4.852 4.640 0.000 0.000 0.217 11 D C 1.365 177.694 176.300 0.048 0.000 1.050 11 D CA 1.003 55.017 54.000 0.023 0.000 0.856 11 D CB 0.372 41.173 40.800 0.003 0.000 0.922 11 D HN 0.677 nan 8.370 nan 0.000 0.518 12 G N 1.487 110.335 108.800 0.081 0.000 2.153 12 G HA2 -0.303 3.657 3.960 0.000 0.000 0.252 12 G HA3 -0.303 3.657 3.960 0.000 0.000 0.252 12 G C 0.906 175.842 174.900 0.059 0.000 0.994 12 G CA 0.160 45.307 45.100 0.077 0.000 0.698 12 G HN 0.287 nan 8.290 nan 0.000 0.521 13 E N -0.633 119.600 120.200 0.056 0.000 2.442 13 E HA 0.094 4.444 4.350 0.000 0.000 0.195 13 E C 1.076 177.702 176.600 0.045 0.000 1.030 13 E CA 1.179 57.604 56.400 0.042 0.000 0.869 13 E CB 0.627 30.346 29.700 0.033 0.000 0.857 13 E HN 0.518 nan 8.360 nan 0.000 0.505 14 T N -0.599 113.989 114.554 0.057 0.000 2.916 14 T HA 0.492 4.842 4.350 0.000 0.000 0.305 14 T C -0.308 174.428 174.700 0.059 0.000 1.119 14 T CA -0.589 61.542 62.100 0.052 0.000 1.008 14 T CB 0.973 69.871 68.868 0.050 0.000 1.129 14 T HN -0.052 nan 8.240 nan 0.000 0.480 15 L N 2.442 123.693 121.223 0.047 0.000 3.122 15 L HA 0.375 4.715 4.340 0.000 0.000 0.274 15 L C 0.775 177.665 176.870 0.033 0.000 1.222 15 L CA -0.425 54.442 54.840 0.045 0.000 1.028 15 L CB 0.509 42.591 42.059 0.039 0.000 1.386 15 L HN 0.701 nan 8.230 nan 0.000 0.578 16 D N 1.264 121.683 120.400 0.032 0.000 2.570 16 D HA -0.103 4.537 4.640 0.000 0.000 0.243 16 D C 1.325 177.635 176.300 0.018 0.000 1.171 16 D CA 0.535 54.549 54.000 0.023 0.000 0.879 16 D CB 1.179 41.994 40.800 0.024 0.000 1.143 16 D HN 0.309 nan 8.370 nan 0.000 0.511 17 S N 3.647 119.355 115.700 0.013 0.000 2.399 17 S HA -0.165 4.305 4.470 0.000 0.000 0.231 17 S C 1.358 175.962 174.600 0.007 0.000 1.022 17 S CA 0.525 58.730 58.200 0.008 0.000 0.983 17 S CB 0.106 63.310 63.200 0.007 0.000 0.803 17 S HN 0.512 nan 8.310 nan 0.000 0.480 18 E N 1.202 121.407 120.200 0.008 0.000 2.107 18 E HA 0.040 4.390 4.350 0.000 0.000 0.191 18 E C 2.017 178.622 176.600 0.008 0.000 0.982 18 E CA 0.524 56.929 56.400 0.007 0.000 0.809 18 E CB -0.469 29.234 29.700 0.006 0.000 0.756 18 E HN 0.385 nan 8.360 nan 0.000 0.459 19 L N 0.849 122.078 121.223 0.010 0.000 2.017 19 L HA -0.153 4.187 4.340 0.000 0.000 0.208 19 L C 2.360 179.225 176.870 -0.008 0.000 1.073 19 L CA 1.200 56.046 54.840 0.011 0.000 0.745 19 L CB -1.185 40.889 42.059 0.025 0.000 0.894 19 L HN 0.156 nan 8.230 nan 0.000 0.432 20 L N -0.218 120.996 121.223 -0.015 0.000 2.042 20 L HA -0.263 4.077 4.340 0.000 0.000 0.210 20 L C 2.387 179.219 176.870 -0.063 0.000 1.076 20 L CA 1.696 56.502 54.840 -0.057 0.000 0.749 20 L CB -1.480 40.552 42.059 -0.044 0.000 0.893 20 L HN 0.550 nan 8.230 nan 0.000 0.432 21 N N 0.131 118.828 118.700 -0.006 0.000 2.106 21 N HA -0.240 4.500 4.740 0.000 0.000 0.188 21 N C 1.815 177.380 175.510 0.090 0.000 1.029 21 N CA 1.417 54.505 53.050 0.062 0.000 0.848 21 N CB 0.278 38.803 38.487 0.064 0.000 1.007 21 N HN 0.284 nan 8.380 nan 0.000 0.423 22 E N 1.201 121.423 120.200 0.036 0.000 2.085 22 E HA -0.174 4.176 4.350 0.000 0.000 0.194 22 E C 2.136 178.730 176.600 -0.010 0.000 0.994 22 E CA 0.902 57.321 56.400 0.031 0.000 0.801 22 E CB -0.595 29.113 29.700 0.014 0.000 0.743 22 E HN 0.378 nan 8.360 nan 0.000 0.453 23 L N 0.417 121.602 121.223 -0.063 0.000 2.012 23 L HA -0.105 4.235 4.340 0.000 0.000 0.210 23 L C 2.243 178.978 176.870 -0.224 0.000 1.073 23 L CA 2.612 57.369 54.840 -0.139 0.000 0.748 23 L CB -1.091 40.845 42.059 -0.206 0.000 0.891 23 L HN 0.180 nan 8.230 nan 0.000 0.431 24 A N -1.737 120.925 122.820 -0.263 0.000 1.969 24 A HA -0.178 4.142 4.320 0.000 0.000 0.218 24 A C 1.901 179.208 177.584 -0.461 0.000 1.169 24 A CA 1.629 53.424 52.037 -0.404 0.000 0.635 24 A CB -0.797 17.931 19.000 -0.453 0.000 0.810 24 A HN 0.738 nan 8.150 nan 0.000 0.445 25 H N -1.541 117.476 119.070 -0.090 0.000 2.594 25 H HA 0.162 4.718 4.556 0.000 0.000 0.279 25 H C -0.281 175.017 175.328 -0.049 0.000 1.042 25 H CA -0.143 55.868 56.048 -0.061 0.000 1.177 25 H CB -0.151 29.582 29.762 -0.050 0.000 1.524 25 H HN 0.597 nan 8.280 nan 0.000 0.537 26 N N 1.657 120.358 118.700 0.002 0.000 2.476 26 N HA 0.121 4.861 4.740 0.000 0.000 0.257 26 N C -2.025 173.471 175.510 -0.024 0.000 0.970 26 N CA -1.795 51.254 53.050 -0.001 0.000 0.938 26 N CB 1.897 40.383 38.487 -0.002 0.000 1.144 26 N HN -0.193 nan 8.380 nan 0.000 0.500 27 P HA -0.134 nan 4.420 nan 0.000 0.218 27 P C 0.708 177.999 177.300 -0.015 0.000 1.149 27 P CA 0.880 63.970 63.100 -0.017 0.000 0.817 27 P CB 0.332 32.028 31.700 -0.007 0.000 0.785 28 E N -0.911 119.281 120.200 -0.012 0.000 2.107 28 E HA -0.118 4.232 4.350 0.000 0.000 0.191 28 E C 1.882 178.470 176.600 -0.021 0.000 0.982 28 E CA 1.238 57.629 56.400 -0.015 0.000 0.809 28 E CB -0.685 29.008 29.700 -0.011 0.000 0.756 28 E HN -0.006 nan 8.360 nan 0.000 0.459 29 M N 0.225 119.814 119.600 -0.019 0.000 2.175 29 M HA -0.092 4.389 4.480 0.000 0.000 0.264 29 M C 2.056 178.361 176.300 0.009 0.000 1.063 29 M CA 1.326 56.618 55.300 -0.014 0.000 1.119 29 M CB -0.884 31.704 32.600 -0.020 0.000 1.377 29 M HN 0.195 nan 8.290 nan 0.000 0.415 30 Q N 0.363 120.153 119.800 -0.017 0.000 2.096 30 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 30 Q C 2.107 178.161 176.000 0.090 0.000 0.982 30 Q CA 1.571 57.381 55.803 0.011 0.000 0.850 30 Q CB -0.448 28.268 28.738 -0.037 0.000 0.901 30 Q HN 0.562 nan 8.270 nan 0.000 0.422 31 K N 0.198 120.616 120.400 0.031 0.000 2.026 31 K HA -0.127 4.193 4.320 0.000 0.000 0.208 31 K C 2.031 178.617 176.600 -0.024 0.000 1.048 31 K CA 1.736 58.031 56.287 0.014 0.000 0.929 31 K CB -0.009 32.483 32.500 -0.013 0.000 0.713 31 K HN 0.070 nan 8.250 nan 0.000 0.439 32 T N 0.860 115.359 114.554 -0.090 0.000 2.746 32 T HA -0.191 4.159 4.350 0.000 0.000 0.267 32 T C 1.236 175.744 174.700 -0.319 0.000 1.039 32 T CA 1.262 63.172 62.100 -0.317 0.000 1.142 32 T CB -0.409 68.232 68.868 -0.377 0.000 0.866 32 T HN 0.477 nan 8.240 nan 0.000 0.444 33 W N 2.353 123.517 121.300 -0.228 0.000 2.338 33 W HA -0.178 4.482 4.660 0.000 0.000 0.304 33 W C 2.125 178.708 176.519 0.107 0.000 1.212 33 W CA 1.780 59.106 57.345 -0.032 0.000 1.264 33 W CB -0.263 29.225 29.460 0.047 0.000 1.142 33 W HN 0.404 nan 8.180 nan 0.000 0.512 34 E N 0.005 120.345 120.200 0.232 0.000 2.077 34 E HA -0.239 4.112 4.350 0.000 0.000 0.193 34 E C 2.380 179.025 176.600 0.075 0.000 0.989 34 E CA 1.831 58.324 56.400 0.155 0.000 0.800 34 E CB -0.482 29.304 29.700 0.143 0.000 0.746 34 E HN 0.095 nan 8.360 nan 0.000 0.452 35 S N -0.875 114.834 115.700 0.016 0.000 2.356 35 S HA -0.159 4.311 4.470 0.000 0.000 0.223 35 S C 1.899 176.572 174.600 0.122 0.000 1.032 35 S CA 1.134 59.356 58.200 0.038 0.000 1.005 35 S CB -0.393 62.809 63.200 0.004 0.000 0.867 35 S HN 0.415 nan 8.310 nan 0.000 0.449 36 Y N 1.519 121.756 120.300 -0.104 0.000 2.293 36 Y HA 0.007 4.558 4.550 0.000 0.000 0.291 36 Y C 2.650 178.368 175.900 -0.303 0.000 1.137 36 Y CA 0.879 58.854 58.100 -0.209 0.000 1.202 36 Y CB -1.300 36.993 38.460 -0.279 0.000 0.990 36 Y HN 0.499 nan 8.280 nan 0.000 0.537 37 H N -1.235 117.778 119.070 -0.095 0.000 2.428 37 H HA -0.082 4.474 4.556 0.000 0.000 0.296 37 H C 2.240 177.535 175.328 -0.056 0.000 1.062 37 H CA 1.068 57.017 56.048 -0.165 0.000 1.350 37 H CB -0.256 29.320 29.762 -0.310 0.000 1.403 37 H HN 0.255 nan 8.280 nan 0.000 0.533 38 L N 1.149 122.431 121.223 0.097 0.000 2.046 38 L HA -0.107 4.233 4.340 0.000 0.000 0.208 38 L C 2.229 179.137 176.870 0.063 0.000 1.077 38 L CA 1.232 56.133 54.840 0.101 0.000 0.747 38 L CB -0.730 41.405 42.059 0.127 0.000 0.896 38 L HN 0.096 nan 8.230 nan 0.000 0.432 39 I N -0.643 119.949 120.570 0.037 0.000 2.179 39 I HA -0.320 3.850 4.170 0.000 0.000 0.242 39 I C 2.732 178.838 176.117 -0.020 0.000 1.088 39 I CA 1.585 62.887 61.300 0.003 0.000 1.357 39 I CB -0.400 37.588 38.000 -0.020 0.000 1.051 39 I HN 0.326 nan 8.210 nan 0.000 0.409 40 R N 1.174 121.651 120.500 -0.040 0.000 2.080 40 R HA -0.223 4.117 4.340 0.000 0.000 0.236 40 R C 1.873 178.170 176.300 -0.005 0.000 1.137 40 R CA 2.333 58.408 56.100 -0.041 0.000 0.943 40 R CB -0.306 29.957 30.300 -0.061 0.000 0.846 40 R HN 0.271 nan 8.270 nan 0.000 0.431 41 D N -0.124 120.287 120.400 0.019 0.000 2.117 41 D HA -0.145 4.495 4.640 0.000 0.000 0.197 41 D C 1.907 178.218 176.300 0.017 0.000 0.987 41 D CA 1.506 55.520 54.000 0.024 0.000 0.829 41 D CB -0.402 40.421 40.800 0.038 0.000 0.961 41 D HN 0.235 nan 8.370 nan 0.000 0.460 42 S N -0.341 115.372 115.700 0.022 0.000 2.368 42 S HA -0.111 4.359 4.470 0.000 0.000 0.225 42 S C 2.005 176.608 174.600 0.005 0.000 1.030 42 S CA 0.906 59.117 58.200 0.018 0.000 0.999 42 S CB -0.117 63.099 63.200 0.027 0.000 0.844 42 S HN 0.140 nan 8.310 nan 0.000 0.459 43 M N 0.313 119.911 119.600 -0.004 0.000 2.159 43 M HA -0.019 4.461 4.480 0.000 0.000 0.263 43 M C 2.260 178.555 176.300 -0.009 0.000 1.063 43 M CA 1.360 56.653 55.300 -0.012 0.000 1.110 43 M CB -0.284 32.301 32.600 -0.024 0.000 1.374 43 M HN 0.203 nan 8.290 nan 0.000 0.411 44 R N -0.123 120.373 120.500 -0.006 0.000 2.299 44 R HA 0.095 4.435 4.340 0.000 0.000 0.197 44 R C 1.159 177.458 176.300 -0.001 0.000 0.971 44 R CA 0.580 56.678 56.100 -0.004 0.000 1.030 44 R CB 0.011 30.309 30.300 -0.003 0.000 0.932 44 R HN 0.606 nan 8.270 nan 0.000 0.477 45 G N 1.646 110.446 108.800 0.001 0.000 2.153 45 G HA2 -0.227 3.733 3.960 0.000 0.000 0.252 45 G HA3 -0.227 3.733 3.960 0.000 0.000 0.252 45 G C -0.297 174.605 174.900 0.003 0.000 0.994 45 G CA 0.260 45.361 45.100 0.001 0.000 0.698 45 G HN 0.290 nan 8.290 nan 0.000 0.521 46 D N 1.624 122.027 120.400 0.005 0.000 2.994 46 D HA 0.334 4.975 4.640 0.000 0.000 0.240 46 D C 1.034 177.338 176.300 0.007 0.000 1.195 46 D CA 1.202 55.206 54.000 0.006 0.000 0.957 46 D CB -0.075 40.731 40.800 0.009 0.000 1.105 46 D HN 0.661 nan 8.370 nan 0.000 0.477 47 T N -2.152 112.404 114.554 0.003 0.000 2.903 47 T HA 0.662 5.012 4.350 0.000 0.000 0.299 47 T C -2.443 172.254 174.700 -0.006 0.000 1.093 47 T CA -1.492 60.607 62.100 -0.001 0.000 1.002 47 T CB 2.450 71.317 68.868 -0.002 0.000 1.127 47 T HN -0.190 nan 8.240 nan 0.000 0.488 48 P HA 0.378 nan 4.420 nan 0.000 0.289 48 P C 0.762 178.050 177.300 -0.020 0.000 1.299 48 P CA -0.536 62.559 63.100 -0.008 0.000 0.766 48 P CB 0.847 32.548 31.700 0.003 0.000 1.226 49 E N -0.920 119.268 120.200 -0.019 0.000 2.106 49 E HA -0.011 4.339 4.350 0.000 0.000 0.192 49 E C -0.207 176.361 176.600 -0.054 0.000 0.984 49 E CA 0.675 57.059 56.400 -0.027 0.000 0.806 49 E CB 0.136 29.825 29.700 -0.018 0.000 0.750 49 E HN 0.118 nan 8.360 nan 0.000 0.458 50 V N 2.147 122.016 119.914 -0.076 0.000 2.409 50 V HA 0.262 4.382 4.120 0.000 0.000 0.291 50 V C -0.283 175.657 176.094 -0.257 0.000 1.020 50 V CA -0.535 61.666 62.300 -0.166 0.000 0.848 50 V CB 1.518 33.233 31.823 -0.180 0.000 0.990 50 V HN 0.150 nan 8.190 nan 0.000 0.430 51 L N 5.514 126.528 121.223 -0.349 0.000 2.305 51 L HA 0.478 4.819 4.340 0.000 0.000 0.281 51 L C 0.015 176.398 176.870 -0.811 0.000 1.085 51 L CA -0.273 54.267 54.840 -0.499 0.000 0.813 51 L CB 0.385 42.109 42.059 -0.558 0.000 1.157 51 L HN 0.582 nan 8.230 nan 0.000 0.436 52 H N 4.032 122.799 119.070 -0.504 0.000 2.481 52 H HA 0.204 4.760 4.556 0.000 0.000 0.333 52 H C -0.119 174.956 175.328 -0.422 0.000 1.066 52 H CA -0.309 55.502 56.048 -0.396 0.000 1.209 52 H CB 1.464 31.123 29.762 -0.172 0.000 1.445 52 H HN 0.565 nan 8.280 nan 0.000 0.488 53 F N 0.679 120.689 119.950 0.100 0.000 2.727 53 F HA -0.018 4.509 4.527 0.000 0.000 0.302 53 F C 1.357 177.196 175.800 0.064 0.000 1.097 53 F CA -0.250 57.790 58.000 0.066 0.000 1.330 53 F CB 0.544 39.567 39.000 0.038 0.000 1.084 53 F HN 0.465 nan 8.300 nan 0.000 0.578 54 D N -0.294 120.219 120.400 0.189 0.000 2.402 54 D HA 0.059 4.699 4.640 0.000 0.000 0.216 54 D C 1.579 177.925 176.300 0.078 0.000 1.128 54 D CA 0.141 54.217 54.000 0.127 0.000 0.833 54 D CB -0.561 40.302 40.800 0.104 0.000 0.971 54 D HN 0.281 nan 8.370 nan 0.000 0.503 55 I N 1.453 122.065 120.570 0.071 0.000 2.127 55 I HA -0.311 3.859 4.170 0.000 0.000 0.241 55 I C 2.540 178.678 176.117 0.035 0.000 1.075 55 I CA 1.783 63.101 61.300 0.030 0.000 1.334 55 I CB -0.260 37.753 38.000 0.022 0.000 1.040 55 I HN 0.073 nan 8.210 nan 0.000 0.405 56 S N -0.218 115.515 115.700 0.055 0.000 2.382 56 S HA -0.159 4.312 4.470 0.000 0.000 0.228 56 S C 2.077 176.699 174.600 0.037 0.000 1.027 56 S CA 1.513 59.742 58.200 0.047 0.000 0.991 56 S CB -0.577 62.663 63.200 0.066 0.000 0.823 56 S HN 0.334 nan 8.310 nan 0.000 0.469 57 S N 1.988 117.715 115.700 0.045 0.000 2.368 57 S HA 0.014 4.485 4.470 0.000 0.000 0.225 57 S C 2.067 176.681 174.600 0.023 0.000 1.030 57 S CA 1.044 59.265 58.200 0.035 0.000 0.999 57 S CB -0.314 62.912 63.200 0.043 0.000 0.844 57 S HN 0.545 nan 8.310 nan 0.000 0.459 58 R N 0.412 120.925 120.500 0.022 0.000 2.092 58 R HA -0.021 4.319 4.340 0.000 0.000 0.231 58 R C 2.195 178.498 176.300 0.005 0.000 1.119 58 R CA 1.061 57.167 56.100 0.010 0.000 0.970 58 R CB -0.524 29.778 30.300 0.003 0.000 0.864 58 R HN 0.248 nan 8.270 nan 0.000 0.440 59 V N 1.005 120.923 119.914 0.006 0.000 2.307 59 V HA -0.259 3.861 4.120 0.000 0.000 0.245 59 V C 2.371 178.466 176.094 0.002 0.000 1.045 59 V CA 1.539 63.840 62.300 0.002 0.000 1.024 59 V CB -0.291 31.535 31.823 0.004 0.000 0.651 59 V HN 0.264 nan 8.190 nan 0.000 0.449 60 M N 0.020 119.623 119.600 0.004 0.000 2.117 60 M HA -0.104 4.377 4.480 0.000 0.000 0.262 60 M C 2.436 178.737 176.300 0.001 0.000 1.065 60 M CA 2.140 57.440 55.300 0.000 0.000 1.114 60 M CB -1.696 30.904 32.600 -0.001 0.000 1.361 60 M HN 0.391 nan 8.290 nan 0.000 0.408 61 A N 0.382 123.205 122.820 0.004 0.000 1.940 61 A HA -0.047 4.273 4.320 0.000 0.000 0.219 61 A C 2.470 180.055 177.584 0.002 0.000 1.176 61 A CA 2.312 54.351 52.037 0.004 0.000 0.631 61 A CB -0.897 18.106 19.000 0.006 0.000 0.814 61 A HN 0.492 nan 8.150 nan 0.000 0.446 62 A N -0.261 122.560 122.820 0.001 0.000 1.873 62 A HA -0.017 4.303 4.320 0.000 0.000 0.215 62 A C 2.145 179.728 177.584 -0.001 0.000 1.186 62 A CA 1.395 53.431 52.037 -0.001 0.000 0.616 62 A CB -0.529 18.469 19.000 -0.003 0.000 0.823 62 A HN 0.478 nan 8.150 nan 0.000 0.442 63 I N -0.165 120.404 120.570 -0.002 0.000 2.226 63 I HA -0.181 3.989 4.170 0.000 0.000 0.245 63 I C 1.328 177.444 176.117 -0.001 0.000 1.100 63 I CA 0.725 62.023 61.300 -0.002 0.000 1.374 63 I CB -0.402 37.595 38.000 -0.004 0.000 1.057 63 I HN 0.441 nan 8.210 nan 0.000 0.413 64 E N 0.000 120.200 120.200 -0.000 0.000 2.725 64 E HA 0.000 4.350 4.350 0.000 0.000 0.291 64 E CA 0.000 56.401 56.400 0.001 0.000 0.976 64 E CB 0.000 29.701 29.700 0.002 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440