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 1cei_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKNSISDYTE AEFVQLLKEI EKENVAATDD VLDVLLEHFV KITEHPDGTD DATA SEQUENCE LIYYPSDNRD DSPEGIVKEI KEWRAANGKP GFKQG 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.874 176.870 0.007 0.000 1.165 3 L CA 0.000 54.748 54.840 -0.154 0.000 0.813 3 L CB 0.000 41.834 42.059 -0.375 0.000 0.961 4 K N 0.760 121.249 120.400 0.148 0.000 2.139 4 K HA 0.365 4.684 4.320 -0.001 0.000 0.243 4 K C 0.719 177.505 176.600 0.310 0.000 0.983 4 K CA -0.589 55.727 56.287 0.048 0.000 0.890 4 K CB 1.433 33.700 32.500 -0.389 0.000 1.090 4 K HN 0.473 nan 8.250 nan 0.000 0.445 5 N N -0.321 118.481 118.700 0.169 0.000 2.216 5 N HA -0.105 4.635 4.740 -0.001 0.000 0.183 5 N C -0.371 175.231 175.510 0.153 0.000 1.017 5 N CA 1.042 54.191 53.050 0.164 0.000 0.861 5 N CB 0.320 38.860 38.487 0.088 0.000 0.986 5 N HN 0.501 nan 8.380 nan 0.000 0.428 6 S N -1.877 113.922 115.700 0.166 0.000 2.651 6 S HA 0.303 4.773 4.470 -0.001 0.000 0.279 6 S C 0.613 175.356 174.600 0.239 0.000 1.148 6 S CA -0.798 57.483 58.200 0.135 0.000 0.837 6 S CB 0.509 63.744 63.200 0.058 0.000 1.138 6 S HN 0.020 nan 8.310 nan 0.000 0.478 7 I N 1.733 122.364 120.570 0.101 0.000 2.361 7 I HA -0.085 4.084 4.170 -0.001 0.000 0.251 7 I C 2.094 178.278 176.117 0.111 0.000 1.133 7 I CA 1.634 62.957 61.300 0.037 0.000 1.413 7 I CB -0.380 37.420 38.000 -0.334 0.000 1.073 7 I HN 0.746 nan 8.210 nan 0.000 0.424 8 S N 0.134 115.872 115.700 0.063 0.000 2.515 8 S HA -0.085 4.384 4.470 -0.001 0.000 0.231 8 S C 1.394 176.069 174.600 0.125 0.000 0.987 8 S CA 0.877 59.120 58.200 0.072 0.000 0.936 8 S CB -0.351 62.863 63.200 0.024 0.000 0.766 8 S HN 0.517 nan 8.310 nan 0.000 0.528 9 D N -0.099 120.390 120.400 0.148 0.000 2.348 9 D HA 0.075 4.715 4.640 -0.001 0.000 0.211 9 D C -0.317 176.015 176.300 0.054 0.000 0.998 9 D CA 0.470 54.505 54.000 0.058 0.000 0.873 9 D CB 0.154 40.935 40.800 -0.033 0.000 0.925 9 D HN 0.388 nan 8.370 nan 0.000 0.524 10 Y N 1.062 121.497 120.300 0.224 0.000 2.323 10 Y HA 0.170 4.720 4.550 -0.001 0.000 0.331 10 Y C 1.366 177.435 175.900 0.281 0.000 1.092 10 Y CA -0.793 57.485 58.100 0.297 0.000 1.150 10 Y CB 1.117 39.876 38.460 0.498 0.000 1.200 10 Y HN -0.253 nan 8.280 nan 0.000 0.472 11 T N -1.658 113.087 114.554 0.319 0.000 2.816 11 T HA 0.153 4.502 4.350 -0.001 0.000 0.282 11 T C 0.948 175.683 174.700 0.058 0.000 0.993 11 T CA -0.579 61.626 62.100 0.176 0.000 0.994 11 T CB 0.902 69.828 68.868 0.096 0.000 1.025 11 T HN 0.767 nan 8.240 nan 0.000 0.529 12 E N 0.482 120.564 120.200 -0.196 0.000 2.085 12 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 12 E C 2.419 178.955 176.600 -0.106 0.000 0.994 12 E CA 1.202 57.353 56.400 -0.416 0.000 0.801 12 E CB -0.393 29.068 29.700 -0.397 0.000 0.743 12 E HN 0.791 nan 8.360 nan 0.000 0.453 13 A N 1.295 124.103 122.820 -0.020 0.000 1.929 13 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 13 A C 1.871 179.506 177.584 0.085 0.000 1.176 13 A CA 1.160 53.212 52.037 0.024 0.000 0.628 13 A CB -0.283 18.727 19.000 0.018 0.000 0.816 13 A HN 0.147 nan 8.150 nan 0.000 0.444 14 E N -1.517 118.777 120.200 0.155 0.000 2.150 14 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 14 E C 1.649 178.453 176.600 0.340 0.000 0.985 14 E CA 1.044 57.595 56.400 0.251 0.000 0.814 14 E CB -0.213 29.676 29.700 0.315 0.000 0.752 14 E HN 0.687 nan 8.360 nan 0.000 0.466 15 F N 0.870 120.919 119.950 0.164 0.000 2.206 15 F HA -0.144 4.383 4.527 -0.001 0.000 0.298 15 F C 2.276 178.079 175.800 0.004 0.000 1.090 15 F CA 1.080 59.092 58.000 0.020 0.000 1.323 15 F CB -0.064 38.919 39.000 -0.029 0.000 1.028 15 F HN -0.098 nan 8.300 nan 0.000 0.492 16 V N -0.529 119.422 119.914 0.061 0.000 2.809 16 V HA -0.208 3.911 4.120 -0.001 0.000 0.256 16 V C 1.859 177.915 176.094 -0.064 0.000 1.080 16 V CA 1.823 64.112 62.300 -0.018 0.000 1.102 16 V CB -0.509 31.320 31.823 0.009 0.000 0.705 16 V HN 0.486 nan 8.190 nan 0.000 0.475 17 Q N -0.229 119.554 119.800 -0.028 0.000 2.119 17 Q HA -0.111 4.229 4.340 -0.001 0.000 0.201 17 Q C 2.217 178.177 176.000 -0.068 0.000 0.972 17 Q CA 1.834 57.621 55.803 -0.026 0.000 0.847 17 Q CB -0.278 28.474 28.738 0.023 0.000 0.903 17 Q HN 0.665 nan 8.270 nan 0.000 0.433 18 L N 0.557 121.710 121.223 -0.116 0.000 2.046 18 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 18 L C 1.906 178.627 176.870 -0.249 0.000 1.077 18 L CA 1.494 56.224 54.840 -0.184 0.000 0.747 18 L CB -0.477 41.384 42.059 -0.329 0.000 0.896 18 L HN 0.149 nan 8.230 nan 0.000 0.432 19 L N -0.221 120.808 121.223 -0.323 0.000 2.083 19 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 19 L C 2.476 179.231 176.870 -0.191 0.000 1.083 19 L CA 1.562 56.233 54.840 -0.281 0.000 0.752 19 L CB -1.266 40.660 42.059 -0.222 0.000 0.899 19 L HN 0.290 nan 8.230 nan 0.000 0.433 20 K N -0.650 119.669 120.400 -0.134 0.000 2.217 20 K HA -0.136 4.184 4.320 -0.001 0.000 0.202 20 K C 2.039 178.586 176.600 -0.088 0.000 1.051 20 K CA 0.629 56.858 56.287 -0.096 0.000 0.952 20 K CB -0.043 32.419 32.500 -0.065 0.000 0.736 20 K HN 0.243 nan 8.250 nan 0.000 0.453 21 E N 0.974 121.120 120.200 -0.090 0.000 2.107 21 E HA 0.000 4.350 4.350 -0.001 0.000 0.191 21 E C 1.867 178.419 176.600 -0.081 0.000 0.982 21 E CA 0.633 56.991 56.400 -0.070 0.000 0.809 21 E CB -0.083 29.582 29.700 -0.058 0.000 0.756 21 E HN 0.201 nan 8.360 nan 0.000 0.459 22 I N 0.652 121.150 120.570 -0.121 0.000 2.226 22 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 22 I C 2.117 178.164 176.117 -0.117 0.000 1.100 22 I CA 1.263 62.482 61.300 -0.135 0.000 1.374 22 I CB -0.236 37.621 38.000 -0.238 0.000 1.057 22 I HN 0.162 nan 8.210 nan 0.000 0.413 23 E N 0.701 120.825 120.200 -0.128 0.000 2.110 23 E HA -0.290 4.060 4.350 -0.001 0.000 0.193 23 E C 2.150 178.715 176.600 -0.059 0.000 0.988 23 E CA 1.209 57.550 56.400 -0.098 0.000 0.804 23 E CB -0.086 29.555 29.700 -0.098 0.000 0.745 23 E HN 0.375 nan 8.360 nan 0.000 0.458 24 K N 0.890 121.258 120.400 -0.054 0.000 2.057 24 K HA -0.153 4.166 4.320 -0.001 0.000 0.206 24 K C 1.700 178.284 176.600 -0.026 0.000 1.050 24 K CA 1.089 57.355 56.287 -0.036 0.000 0.935 24 K CB 0.212 32.692 32.500 -0.034 0.000 0.715 24 K HN -0.063 nan 8.250 nan 0.000 0.439 25 E N 0.584 120.767 120.200 -0.028 0.000 2.478 25 E HA -0.100 4.249 4.350 -0.001 0.000 0.198 25 E C 1.095 177.694 176.600 -0.003 0.000 1.046 25 E CA 0.616 57.007 56.400 -0.015 0.000 0.870 25 E CB -0.185 29.506 29.700 -0.015 0.000 0.818 25 E HN 0.419 nan 8.360 nan 0.000 0.527 26 N N 0.076 118.776 118.700 -0.001 0.000 2.459 26 N HA -0.101 4.638 4.740 -0.001 0.000 0.181 26 N C 1.408 176.924 175.510 0.009 0.000 1.046 26 N CA 0.765 53.829 53.050 0.023 0.000 0.904 26 N CB 0.418 38.931 38.487 0.043 0.000 0.964 26 N HN 0.031 nan 8.380 nan 0.000 0.444 27 V N -3.217 116.695 119.914 -0.003 0.000 3.319 27 V HA 0.537 4.657 4.120 -0.001 0.000 0.317 27 V C 0.603 176.693 176.094 -0.007 0.000 1.411 27 V CA -0.682 61.614 62.300 -0.006 0.000 1.112 27 V CB -0.445 31.372 31.823 -0.009 0.000 1.031 27 V HN 0.026 nan 8.190 nan 0.000 0.448 28 A N 0.637 123.454 122.820 -0.006 0.000 2.448 28 A HA 0.711 5.030 4.320 -0.001 0.000 0.239 28 A C 1.833 179.414 177.584 -0.005 0.000 1.080 28 A CA 0.567 52.600 52.037 -0.006 0.000 0.779 28 A CB 0.454 19.451 19.000 -0.005 0.000 1.026 28 A HN 1.000 nan 8.150 nan 0.000 0.499 29 A N 0.979 123.796 122.820 -0.005 0.000 1.865 29 A HA 0.129 4.449 4.320 -0.001 0.000 0.217 29 A C 1.576 179.158 177.584 -0.005 0.000 1.191 29 A CA 2.349 54.383 52.037 -0.005 0.000 0.623 29 A CB -1.163 17.834 19.000 -0.005 0.000 0.826 29 A HN 1.519 nan 8.150 nan 0.000 0.444 30 T N -5.184 109.368 114.554 -0.003 0.000 2.844 30 T HA 0.569 4.919 4.350 -0.001 0.000 0.274 30 T C -0.059 174.640 174.700 -0.000 0.000 0.991 30 T CA 0.091 62.190 62.100 -0.002 0.000 0.983 30 T CB 1.335 70.202 68.868 -0.001 0.000 1.310 30 T HN -0.023 nan 8.240 nan 0.000 0.596 31 D N -0.879 119.522 120.400 0.001 0.000 2.407 31 D HA 0.188 4.828 4.640 -0.001 0.000 0.208 31 D C 1.323 177.629 176.300 0.010 0.000 1.083 31 D CA -0.019 53.984 54.000 0.005 0.000 0.844 31 D CB 0.137 40.939 40.800 0.003 0.000 0.967 31 D HN 0.481 nan 8.370 nan 0.000 0.506 32 D N -0.167 120.238 120.400 0.008 0.000 2.097 32 D HA -0.109 4.530 4.640 -0.001 0.000 0.195 32 D C 1.975 178.283 176.300 0.013 0.000 0.989 32 D CA 0.959 54.965 54.000 0.010 0.000 0.827 32 D CB 0.394 41.199 40.800 0.007 0.000 0.966 32 D HN 0.105 nan 8.370 nan 0.000 0.456 33 V N 1.471 121.390 119.914 0.008 0.000 2.379 33 V HA -0.184 3.936 4.120 -0.001 0.000 0.245 33 V C 2.478 178.580 176.094 0.012 0.000 1.044 33 V CA 0.746 63.050 62.300 0.007 0.000 1.036 33 V CB -0.417 31.405 31.823 -0.001 0.000 0.664 33 V HN 0.097 nan 8.190 nan 0.000 0.453 34 L N 0.679 121.909 121.223 0.013 0.000 2.043 34 L HA -0.226 4.114 4.340 -0.001 0.000 0.212 34 L C 2.101 178.994 176.870 0.038 0.000 1.075 34 L CA 2.165 57.017 54.840 0.020 0.000 0.752 34 L CB -0.946 41.127 42.059 0.024 0.000 0.891 34 L HN 0.305 nan 8.230 nan 0.000 0.432 35 D N -0.801 119.623 120.400 0.039 0.000 2.117 35 D HA -0.175 4.465 4.640 -0.001 0.000 0.197 35 D C 2.365 178.705 176.300 0.067 0.000 0.987 35 D CA 1.845 55.876 54.000 0.052 0.000 0.829 35 D CB -0.385 40.439 40.800 0.040 0.000 0.961 35 D HN 0.445 nan 8.370 nan 0.000 0.460 36 V N -0.028 119.920 119.914 0.057 0.000 2.427 36 V HA -0.163 3.956 4.120 -0.001 0.000 0.248 36 V C 2.145 178.301 176.094 0.103 0.000 1.051 36 V CA 1.096 63.440 62.300 0.073 0.000 1.048 36 V CB -0.365 31.486 31.823 0.047 0.000 0.666 36 V HN -0.011 nan 8.190 nan 0.000 0.456 37 L N -0.521 120.747 121.223 0.074 0.000 2.046 37 L HA -0.008 4.332 4.340 -0.001 0.000 0.208 37 L C 2.399 179.358 176.870 0.148 0.000 1.077 37 L CA 1.804 56.696 54.840 0.086 0.000 0.747 37 L CB -1.191 40.879 42.059 0.017 0.000 0.896 37 L HN 0.330 nan 8.230 nan 0.000 0.432 38 L N -0.856 120.437 121.223 0.115 0.000 2.109 38 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 38 L C 2.465 179.463 176.870 0.215 0.000 1.086 38 L CA 1.352 56.281 54.840 0.147 0.000 0.760 38 L CB -0.782 41.347 42.059 0.116 0.000 0.910 38 L HN 0.309 nan 8.230 nan 0.000 0.437 39 E N -1.483 118.821 120.200 0.174 0.000 2.058 39 E HA -0.266 4.084 4.350 -0.001 0.000 0.194 39 E C 2.212 178.928 176.600 0.192 0.000 0.997 39 E CA 1.308 57.805 56.400 0.161 0.000 0.801 39 E CB -0.182 29.596 29.700 0.130 0.000 0.746 39 E HN 0.500 nan 8.360 nan 0.000 0.450 40 H N -0.491 118.658 119.070 0.131 0.000 2.321 40 H HA -0.175 4.380 4.556 -0.001 0.000 0.300 40 H C 2.099 177.532 175.328 0.175 0.000 1.087 40 H CA 1.695 57.826 56.048 0.138 0.000 1.319 40 H CB -0.195 29.648 29.762 0.134 0.000 1.379 40 H HN 0.209 nan 8.280 nan 0.000 0.501 41 F N 1.136 121.138 119.950 0.086 0.000 2.126 41 F HA -0.213 4.313 4.527 -0.000 0.000 0.299 41 F C 2.417 178.232 175.800 0.024 0.000 1.096 41 F CA 1.494 59.519 58.000 0.041 0.000 1.255 41 F CB -0.638 38.385 39.000 0.038 0.000 0.997 41 F HN -0.044 nan 8.300 nan 0.000 0.479 42 V N 0.403 120.395 119.914 0.130 0.000 2.358 42 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 42 V C 2.463 178.509 176.094 -0.079 0.000 1.047 42 V CA 2.191 64.494 62.300 0.005 0.000 1.035 42 V CB -0.652 31.238 31.823 0.112 0.000 0.658 42 V HN 0.292 nan 8.190 nan 0.000 0.452 43 K N 0.402 120.766 120.400 -0.059 0.000 2.009 43 K HA -0.180 4.139 4.320 -0.001 0.000 0.210 43 K C 2.076 178.594 176.600 -0.136 0.000 1.049 43 K CA 2.288 58.527 56.287 -0.079 0.000 0.929 43 K CB -0.270 32.193 32.500 -0.061 0.000 0.714 43 K HN 0.648 nan 8.250 nan 0.000 0.440 44 I N -1.439 118.998 120.570 -0.222 0.000 2.617 44 I HA -0.103 4.067 4.170 -0.001 0.000 0.256 44 I C 2.061 178.056 176.117 -0.204 0.000 1.167 44 I CA 1.441 62.626 61.300 -0.192 0.000 1.469 44 I CB -0.657 37.226 38.000 -0.194 0.000 1.098 44 I HN 0.135 nan 8.210 nan 0.000 0.436 45 T N -1.373 113.010 114.554 -0.285 0.000 2.937 45 T HA 0.031 4.381 4.350 -0.001 0.000 0.260 45 T C 0.970 175.560 174.700 -0.182 0.000 1.051 45 T CA 0.841 62.746 62.100 -0.325 0.000 1.141 45 T CB -0.515 68.032 68.868 -0.535 0.000 0.879 45 T HN 0.635 nan 8.240 nan 0.000 0.459 46 E N -0.012 120.100 120.200 -0.147 0.000 2.722 46 E HA -0.274 4.076 4.350 -0.001 0.000 0.265 46 E C -0.055 176.515 176.600 -0.050 0.000 1.081 46 E CA 0.559 56.917 56.400 -0.069 0.000 0.781 46 E CB -2.494 27.186 29.700 -0.033 0.000 1.372 46 E HN 0.898 nan 8.360 nan 0.000 0.423 47 H N 0.635 119.575 119.070 -0.217 0.000 2.610 47 H HA 0.106 4.661 4.556 -0.001 0.000 0.336 47 H C -0.971 174.152 175.328 -0.341 0.000 1.087 47 H CA -1.406 54.425 56.048 -0.363 0.000 1.405 47 H CB 1.064 30.608 29.762 -0.363 0.000 1.460 47 H HN -0.186 nan 8.280 nan 0.000 0.538 48 P HA -0.183 nan 4.420 nan 0.000 0.217 48 P C 0.419 177.676 177.300 -0.071 0.000 1.148 48 P CA 1.173 64.086 63.100 -0.312 0.000 0.828 48 P CB 0.405 31.789 31.700 -0.526 0.000 0.783 49 D N -0.901 119.587 120.400 0.145 0.000 2.347 49 D HA 0.070 4.710 4.640 -0.001 0.000 0.215 49 D C 1.706 178.066 176.300 0.100 0.000 0.976 49 D CA 1.180 55.243 54.000 0.104 0.000 0.884 49 D CB -0.473 40.370 40.800 0.071 0.000 0.915 49 D HN 0.182 nan 8.370 nan 0.000 0.526 50 G N 0.758 109.621 108.800 0.105 0.000 2.622 50 G HA2 -0.414 3.546 3.960 -0.001 0.000 0.307 50 G HA3 -0.414 3.546 3.960 -0.001 0.000 0.307 50 G C 1.281 176.354 174.900 0.289 0.000 1.226 50 G CA 1.689 46.876 45.100 0.146 0.000 0.997 50 G HN 0.356 nan 8.290 nan 0.000 0.551 51 T N -1.896 112.832 114.554 0.290 0.000 3.118 51 T HA 0.141 4.491 4.350 -0.001 0.000 0.260 51 T C 1.580 176.417 174.700 0.229 0.000 1.139 51 T CA 1.680 63.943 62.100 0.273 0.000 1.085 51 T CB -0.048 68.988 68.868 0.280 0.000 0.934 51 T HN 0.388 nan 8.240 nan 0.000 0.518 52 D N 1.453 121.995 120.400 0.237 0.000 2.265 52 D HA 0.005 4.644 4.640 -0.001 0.000 0.208 52 D C 1.874 178.259 176.300 0.142 0.000 0.977 52 D CA 0.488 54.645 54.000 0.263 0.000 0.871 52 D CB -0.336 40.584 40.800 0.200 0.000 0.925 52 D HN 0.398 nan 8.370 nan 0.000 0.485 53 L N -0.077 121.194 121.223 0.081 0.000 2.127 53 L HA -0.160 4.180 4.340 -0.001 0.000 0.211 53 L C 2.149 178.983 176.870 -0.059 0.000 1.089 53 L CA 0.843 55.692 54.840 0.014 0.000 0.757 53 L CB -0.181 41.928 42.059 0.084 0.000 0.899 53 L HN 0.101 nan 8.230 nan 0.000 0.434 54 I N -2.410 118.047 120.570 -0.190 0.000 2.429 54 I HA -0.205 3.965 4.170 -0.001 0.000 0.247 54 I C 1.971 177.807 176.117 -0.469 0.000 1.099 54 I CA 0.868 61.898 61.300 -0.449 0.000 1.422 54 I CB -0.083 37.419 38.000 -0.829 0.000 1.112 54 I HN 0.056 nan 8.210 nan 0.000 0.430 55 Y N -1.039 119.188 120.300 -0.123 0.000 2.476 55 Y HA 0.048 4.597 4.550 -0.001 0.000 0.283 55 Y C 0.403 175.983 175.900 -0.534 0.000 1.109 55 Y CA 0.282 58.212 58.100 -0.283 0.000 1.246 55 Y CB 0.030 38.352 38.460 -0.230 0.000 1.068 55 Y HN 0.050 nan 8.280 nan 0.000 0.552 56 Y N 1.000 121.356 120.300 0.094 0.000 2.470 56 Y HA 0.355 4.904 4.550 -0.001 0.000 0.352 56 Y C -2.405 173.507 175.900 0.020 0.000 0.967 56 Y CA -3.474 54.661 58.100 0.058 0.000 1.121 56 Y CB 0.012 38.510 38.460 0.062 0.000 1.149 56 Y HN -0.095 nan 8.280 nan 0.000 0.641 57 P HA -0.030 nan 4.420 nan 0.000 0.267 57 P C 0.464 177.800 177.300 0.060 0.000 1.200 57 P CA 0.220 63.341 63.100 0.035 0.000 0.772 57 P CB 1.266 32.962 31.700 -0.007 0.000 0.855 58 S N 1.246 116.975 115.700 0.050 0.000 2.558 58 S HA -0.039 4.431 4.470 -0.001 0.000 0.288 58 S C 1.125 175.750 174.600 0.042 0.000 1.318 58 S CA -0.173 58.057 58.200 0.051 0.000 1.056 58 S CB -0.325 62.904 63.200 0.049 0.000 0.853 58 S HN 0.323 nan 8.310 nan 0.000 0.505 59 D N 3.320 123.746 120.400 0.043 0.000 2.219 59 D HA -0.096 4.543 4.640 -0.001 0.000 0.205 59 D C 1.038 177.356 176.300 0.030 0.000 0.970 59 D CA 0.845 54.866 54.000 0.035 0.000 0.851 59 D CB -0.216 40.605 40.800 0.035 0.000 0.943 59 D HN 0.595 nan 8.370 nan 0.000 0.488 60 N N 0.631 119.351 118.700 0.034 0.000 2.521 60 N HA -0.036 4.703 4.740 -0.001 0.000 0.188 60 N C 0.550 176.079 175.510 0.032 0.000 1.146 60 N CA 0.315 53.385 53.050 0.033 0.000 0.893 60 N CB 0.740 39.250 38.487 0.039 0.000 0.975 60 N HN 0.220 nan 8.380 nan 0.000 0.451 61 R N 0.842 121.360 120.500 0.030 0.000 2.807 61 R HA 0.130 4.470 4.340 -0.001 0.000 0.276 61 R C -1.511 174.801 176.300 0.020 0.000 0.979 61 R CA -0.627 55.491 56.100 0.029 0.000 0.928 61 R CB 1.575 31.896 30.300 0.035 0.000 1.191 61 R HN -0.139 nan 8.270 nan 0.000 0.471 62 D N 1.353 121.763 120.400 0.017 0.000 2.371 62 D HA -0.041 4.598 4.640 -0.001 0.000 0.256 62 D C -0.582 175.718 176.300 0.001 0.000 1.193 62 D CA 0.060 54.066 54.000 0.009 0.000 0.881 62 D CB 0.966 41.772 40.800 0.010 0.000 1.143 62 D HN 0.319 nan 8.370 nan 0.000 0.473 63 D N 2.654 123.049 120.400 -0.008 0.000 2.608 63 D HA 0.144 4.784 4.640 -0.001 0.000 0.224 63 D C -0.967 175.314 176.300 -0.031 0.000 1.123 63 D CA -0.147 53.839 54.000 -0.024 0.000 1.030 63 D CB -0.555 40.227 40.800 -0.031 0.000 1.093 63 D HN 0.287 nan 8.370 nan 0.000 0.497 64 S N 1.069 116.754 115.700 -0.024 0.000 2.638 64 S HA 0.567 5.037 4.470 -0.001 0.000 0.274 64 S C -2.323 172.266 174.600 -0.018 0.000 1.157 64 S CA -1.164 57.020 58.200 -0.026 0.000 0.826 64 S CB 1.925 65.115 63.200 -0.015 0.000 1.139 64 S HN -0.106 nan 8.310 nan 0.000 0.474 65 P HA -0.080 nan 4.420 nan 0.000 0.218 65 P C 1.268 178.592 177.300 0.041 0.000 1.149 65 P CA 1.532 64.632 63.100 -0.000 0.000 0.817 65 P CB -0.066 31.621 31.700 -0.022 0.000 0.785 66 E N -0.644 119.568 120.200 0.019 0.000 2.216 66 E HA -0.045 4.304 4.350 -0.001 0.000 0.192 66 E C 2.142 178.760 176.600 0.030 0.000 0.988 66 E CA 1.048 57.460 56.400 0.019 0.000 0.834 66 E CB -1.355 28.346 29.700 0.001 0.000 0.772 66 E HN 0.102 nan 8.360 nan 0.000 0.479 67 G N 1.867 110.683 108.800 0.027 0.000 2.418 67 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.217 67 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.217 67 G C 1.597 176.529 174.900 0.053 0.000 1.158 67 G CA 1.001 46.120 45.100 0.032 0.000 0.771 67 G HN 0.241 nan 8.290 nan 0.000 0.545 68 I N 0.142 120.755 120.570 0.071 0.000 2.286 68 I HA -0.116 4.054 4.170 -0.001 0.000 0.245 68 I C 2.766 178.982 176.117 0.165 0.000 1.104 68 I CA 0.293 61.664 61.300 0.119 0.000 1.397 68 I CB -0.226 37.876 38.000 0.169 0.000 1.072 68 I HN 0.008 nan 8.210 nan 0.000 0.417 69 V N 1.273 121.291 119.914 0.173 0.000 2.324 69 V HA -0.368 3.752 4.120 -0.001 0.000 0.250 69 V C 2.557 178.736 176.094 0.141 0.000 1.060 69 V CA 2.235 64.616 62.300 0.135 0.000 1.042 69 V CB -0.688 31.124 31.823 -0.019 0.000 0.650 69 V HN 0.439 nan 8.190 nan 0.000 0.450 70 K N 0.165 120.622 120.400 0.095 0.000 2.026 70 K HA -0.277 4.043 4.320 -0.001 0.000 0.208 70 K C 2.208 178.883 176.600 0.125 0.000 1.048 70 K CA 2.178 58.523 56.287 0.097 0.000 0.929 70 K CB -0.218 32.322 32.500 0.066 0.000 0.713 70 K HN 0.553 nan 8.250 nan 0.000 0.439 71 E N 0.519 120.787 120.200 0.114 0.000 2.085 71 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 71 E C 1.895 178.614 176.600 0.199 0.000 0.994 71 E CA 1.764 58.245 56.400 0.136 0.000 0.801 71 E CB -0.111 29.625 29.700 0.059 0.000 0.743 71 E HN 0.412 nan 8.360 nan 0.000 0.453 72 I N 0.630 121.289 120.570 0.149 0.000 2.202 72 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 72 I C 2.646 178.834 176.117 0.119 0.000 1.091 72 I CA 1.306 62.684 61.300 0.131 0.000 1.368 72 I CB -0.304 37.667 38.000 -0.048 0.000 1.058 72 I HN 0.102 nan 8.210 nan 0.000 0.410 73 K N 1.254 121.757 120.400 0.171 0.000 2.074 73 K HA -0.242 4.078 4.320 -0.001 0.000 0.209 73 K C 1.951 178.609 176.600 0.097 0.000 1.048 73 K CA 1.843 58.219 56.287 0.149 0.000 0.926 73 K CB -0.028 32.624 32.500 0.254 0.000 0.713 73 K HN 0.350 nan 8.250 nan 0.000 0.444 74 E N -0.492 119.786 120.200 0.131 0.000 2.107 74 E HA -0.193 4.156 4.350 -0.001 0.000 0.191 74 E C 1.758 178.420 176.600 0.103 0.000 0.982 74 E CA 0.880 57.343 56.400 0.105 0.000 0.809 74 E CB -0.243 29.531 29.700 0.123 0.000 0.756 74 E HN 0.519 nan 8.360 nan 0.000 0.459 75 W N 2.144 123.458 121.300 0.024 0.000 2.381 75 W HA -0.106 4.553 4.660 -0.001 0.000 0.301 75 W C 1.738 178.218 176.519 -0.064 0.000 1.205 75 W CA 1.133 58.468 57.345 -0.018 0.000 1.285 75 W CB -0.045 29.413 29.460 -0.003 0.000 1.133 75 W HN -0.039 nan 8.180 nan 0.000 0.521 76 R N 0.174 120.667 120.500 -0.011 0.000 2.092 76 R HA -0.098 4.241 4.340 -0.001 0.000 0.231 76 R C 2.493 178.690 176.300 -0.173 0.000 1.119 76 R CA 1.464 57.491 56.100 -0.123 0.000 0.970 76 R CB -0.685 29.552 30.300 -0.104 0.000 0.864 76 R HN 0.113 nan 8.270 nan 0.000 0.440 77 A N 1.116 123.862 122.820 -0.124 0.000 1.930 77 A HA -0.041 4.278 4.320 -0.001 0.000 0.217 77 A C 2.293 179.781 177.584 -0.161 0.000 1.175 77 A CA 1.491 53.462 52.037 -0.110 0.000 0.627 77 A CB -0.444 18.523 19.000 -0.054 0.000 0.815 77 A HN 0.366 nan 8.150 nan 0.000 0.443 78 A N -0.486 122.196 122.820 -0.230 0.000 2.067 78 A HA -0.080 4.240 4.320 -0.001 0.000 0.219 78 A C 1.683 179.052 177.584 -0.358 0.000 1.158 78 A CA 1.305 53.172 52.037 -0.283 0.000 0.661 78 A CB -0.352 18.446 19.000 -0.337 0.000 0.801 78 A HN 0.538 nan 8.150 nan 0.000 0.452 79 N N -0.916 117.527 118.700 -0.429 0.000 2.230 79 N HA 0.146 4.885 4.740 -0.001 0.000 0.202 79 N C 0.834 176.206 175.510 -0.230 0.000 1.119 79 N CA 0.779 53.594 53.050 -0.392 0.000 0.851 79 N CB 0.576 38.743 38.487 -0.533 0.000 0.990 79 N HN 0.533 nan 8.380 nan 0.000 0.497 80 G N 1.709 110.397 108.800 -0.186 0.000 2.221 80 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.265 80 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.265 80 G C -0.130 174.706 174.900 -0.106 0.000 1.041 80 G CA 0.314 45.340 45.100 -0.125 0.000 0.807 80 G HN 0.261 nan 8.290 nan 0.000 0.502 81 K N 0.472 120.801 120.400 -0.119 0.000 2.208 81 K HA 0.524 4.844 4.320 -0.001 0.000 0.247 81 K C -2.201 174.342 176.600 -0.094 0.000 0.953 81 K CA -1.967 54.261 56.287 -0.098 0.000 0.837 81 K CB 1.975 34.414 32.500 -0.101 0.000 1.131 81 K HN 0.043 nan 8.250 nan 0.000 0.431 82 P HA -0.023 nan 4.420 nan 0.000 0.265 82 P C -0.255 176.969 177.300 -0.127 0.000 1.193 82 P CA 0.032 63.086 63.100 -0.078 0.000 0.765 82 P CB 0.769 32.435 31.700 -0.056 0.000 0.823 83 G N 1.827 110.557 108.800 -0.116 0.000 2.849 83 G HA2 0.489 4.448 3.960 -0.001 0.000 0.174 83 G HA3 0.489 4.448 3.960 -0.001 0.000 0.174 83 G C -0.697 174.096 174.900 -0.179 0.000 1.370 83 G CA -0.741 44.233 45.100 -0.210 0.000 1.040 83 G HN 0.313 nan 8.290 nan 0.000 0.582 84 F N 0.537 120.470 119.950 -0.029 0.000 2.410 84 F HA 0.330 4.857 4.527 -0.001 0.000 0.334 84 F C 1.163 176.980 175.800 0.029 0.000 1.134 84 F CA -0.214 57.789 58.000 0.005 0.000 1.227 84 F CB 0.840 39.836 39.000 -0.006 0.000 1.194 84 F HN 0.101 nan 8.300 nan 0.000 0.571 85 K N 2.090 122.655 120.400 0.276 0.000 2.382 85 K HA 0.019 4.339 4.320 -0.001 0.000 0.275 85 K C -0.234 176.450 176.600 0.140 0.000 1.009 85 K CA -0.281 56.104 56.287 0.164 0.000 0.970 85 K CB 0.536 33.121 32.500 0.142 0.000 0.934 85 K HN 0.701 nan 8.250 nan 0.000 0.479 86 Q N 1.392 121.247 119.800 0.092 0.000 2.293 86 Q HA 0.415 4.754 4.340 -0.001 0.000 0.251 86 Q C -0.323 175.708 176.000 0.052 0.000 0.930 86 Q CA 0.082 55.925 55.803 0.066 0.000 0.893 86 Q CB 1.166 29.933 28.738 0.049 0.000 1.215 86 Q HN 0.896 nan 8.270 nan 0.000 0.425 87 G N 0.000 108.823 108.800 0.039 0.000 5.446 87 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 87 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 87 G CA 0.000 45.119 45.100 0.031 0.000 0.502 87 G HN 0.000 nan 8.290 nan 0.000 0.925