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 1z9m_1_B DATA FIRST_RESID 37 DATA SEQUENCE SQDDSQPWTS DETVVAGGTV VLKcQVKDHE DSSLQWSNPA QQTLYFGEKR DATA SEQUENCE ALRDNRIQLV TSTPHELSIS ISNVALADEG EYTcSIFTMP VRTAKSLVTV DATA SEQUENCE LGIPQ 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 37 S HA 0.000 nan 4.470 nan 0.000 0.327 37 S C 0.000 174.591 174.600 -0.015 0.000 1.055 37 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 37 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 38 Q N 2.069 121.856 119.800 -0.022 0.000 2.364 38 Q HA 0.395 4.735 4.340 -0.000 0.000 0.267 38 Q C -0.898 175.095 176.000 -0.010 0.000 0.999 38 Q CA 0.417 56.205 55.803 -0.025 0.000 0.886 38 Q CB 0.652 29.370 28.738 -0.034 0.000 1.243 38 Q HN 0.575 nan 8.270 nan 0.000 0.415 39 D N 0.933 121.333 120.400 -0.000 0.000 2.688 39 D HA 0.089 4.729 4.640 -0.000 0.000 0.210 39 D C -0.819 175.502 176.300 0.035 0.000 1.333 39 D CA -0.375 53.633 54.000 0.013 0.000 0.920 39 D CB 1.072 41.881 40.800 0.015 0.000 1.554 39 D HN 0.336 nan 8.370 nan 0.000 0.579 40 D N 1.172 121.592 120.400 0.033 0.000 2.312 40 D HA -0.075 4.565 4.640 -0.000 0.000 0.211 40 D C 1.265 177.607 176.300 0.071 0.000 0.964 40 D CA 0.562 54.598 54.000 0.061 0.000 0.877 40 D CB 0.324 41.149 40.800 0.040 0.000 0.924 40 D HN 0.257 nan 8.370 nan 0.000 0.515 41 S N -0.114 115.609 115.700 0.038 0.000 2.634 41 S HA -0.037 4.433 4.470 -0.000 0.000 0.221 41 S C 0.516 175.125 174.600 0.015 0.000 0.952 41 S CA -0.308 57.903 58.200 0.018 0.000 0.930 41 S CB 0.007 63.207 63.200 -0.000 0.000 0.780 41 S HN -0.018 nan 8.310 nan 0.000 0.498 42 Q N 3.120 122.951 119.800 0.052 0.000 2.400 42 Q HA 0.425 4.765 4.340 -0.000 0.000 0.255 42 Q C -2.591 173.484 176.000 0.125 0.000 1.008 42 Q CA -2.630 53.205 55.803 0.054 0.000 0.841 42 Q CB 1.305 30.077 28.738 0.058 0.000 1.220 42 Q HN 0.194 nan 8.270 nan 0.000 0.474 43 P HA 0.220 nan 4.420 nan 0.000 0.274 43 P C -1.128 176.243 177.300 0.118 0.000 1.246 43 P CA -0.276 62.813 63.100 -0.018 0.000 0.795 43 P CB 0.447 32.012 31.700 -0.225 0.000 1.006 44 W N -0.680 120.590 121.300 -0.051 0.000 2.950 44 W HA 0.747 5.407 4.660 -0.000 0.000 0.340 44 W C -1.064 175.453 176.519 -0.004 0.000 1.139 44 W CA -0.712 56.618 57.345 -0.024 0.000 1.188 44 W CB 1.022 30.478 29.460 -0.006 0.000 1.426 44 W HN 0.441 nan 8.180 nan 0.000 0.531 45 T N 0.333 114.968 114.554 0.134 0.000 2.590 45 T HA 0.691 5.041 4.350 -0.000 0.000 0.282 45 T C -1.288 173.537 174.700 0.209 0.000 0.989 45 T CA -0.365 61.802 62.100 0.112 0.000 1.091 45 T CB 1.270 70.246 68.868 0.179 0.000 1.460 45 T HN 0.859 nan 8.240 nan 0.000 0.499 46 S N 0.214 116.024 115.700 0.182 0.000 2.556 46 S HA 0.564 5.034 4.470 -0.000 0.000 0.271 46 S C -1.706 172.961 174.600 0.113 0.000 1.135 46 S CA -0.670 57.618 58.200 0.147 0.000 0.858 46 S CB 1.477 64.755 63.200 0.129 0.000 1.114 46 S HN 0.662 nan 8.310 nan 0.000 0.468 47 D N 2.079 122.534 120.400 0.092 0.000 2.361 47 D HA 0.445 5.085 4.640 -0.000 0.000 0.239 47 D C -0.264 176.060 176.300 0.040 0.000 1.200 47 D CA 0.479 54.522 54.000 0.072 0.000 0.915 47 D CB 0.459 41.297 40.800 0.063 0.000 1.170 47 D HN 0.474 nan 8.370 nan 0.000 0.444 48 E N -0.060 120.151 120.200 0.019 0.000 2.321 48 E HA 0.370 4.720 4.350 -0.000 0.000 0.278 48 E C -1.001 175.596 176.600 -0.005 0.000 0.902 48 E CA -0.660 55.733 56.400 -0.010 0.000 0.758 48 E CB 2.039 31.705 29.700 -0.058 0.000 1.213 48 E HN 0.135 nan 8.360 nan 0.000 0.426 49 T N 1.338 115.889 114.554 -0.005 0.000 2.840 49 T HA 0.574 4.924 4.350 -0.000 0.000 0.287 49 T C -0.272 174.422 174.700 -0.009 0.000 0.991 49 T CA -0.617 61.483 62.100 0.000 0.000 0.964 49 T CB 1.054 69.927 68.868 0.008 0.000 0.954 49 T HN 0.327 nan 8.240 nan 0.000 0.438 50 V N 0.893 120.801 119.914 -0.011 0.000 3.078 50 V HA 0.838 4.958 4.120 -0.000 0.000 0.311 50 V C -0.392 175.697 176.094 -0.008 0.000 1.138 50 V CA -1.079 61.212 62.300 -0.016 0.000 1.007 50 V CB 1.653 33.458 31.823 -0.030 0.000 1.045 50 V HN 0.543 nan 8.190 nan 0.000 0.432 51 V N 1.890 121.798 119.914 -0.009 0.000 2.607 51 V HA 0.665 4.785 4.120 -0.000 0.000 0.289 51 V C 1.174 177.264 176.094 -0.006 0.000 1.053 51 V CA 0.169 62.466 62.300 -0.005 0.000 0.996 51 V CB 1.297 33.117 31.823 -0.005 0.000 0.995 51 V HN 1.457 nan 8.190 nan 0.000 0.476 52 A N 3.587 126.406 122.820 -0.002 0.000 2.587 52 A HA 0.429 4.749 4.320 -0.000 0.000 0.235 52 A C 1.590 179.171 177.584 -0.005 0.000 1.044 52 A CA 0.834 52.871 52.037 -0.001 0.000 0.754 52 A CB -0.737 18.264 19.000 0.002 0.000 0.968 52 A HN 2.229 nan 8.150 nan 0.000 0.509 53 G N 1.394 110.190 108.800 -0.006 0.000 2.217 53 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.246 53 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.246 53 G C 1.076 175.968 174.900 -0.014 0.000 0.990 53 G CA 0.653 45.748 45.100 -0.008 0.000 0.627 53 G HN 1.977 nan 8.290 nan 0.000 0.522 54 G N -0.805 107.984 108.800 -0.017 0.000 2.508 54 G HA2 0.555 4.515 3.960 -0.000 0.000 0.278 54 G HA3 0.555 4.515 3.960 -0.000 0.000 0.278 54 G C -0.153 174.726 174.900 -0.034 0.000 1.389 54 G CA 0.723 45.809 45.100 -0.023 0.000 1.050 54 G HN 0.647 nan 8.290 nan 0.000 0.522 55 T N -0.836 113.693 114.554 -0.041 0.000 2.856 55 T HA 0.512 4.862 4.350 -0.000 0.000 0.283 55 T C -0.855 173.799 174.700 -0.077 0.000 1.008 55 T CA -0.282 61.783 62.100 -0.058 0.000 0.997 55 T CB 1.946 70.783 68.868 -0.052 0.000 0.992 55 T HN 0.332 nan 8.240 nan 0.000 0.454 56 V N 3.335 123.183 119.914 -0.111 0.000 2.769 56 V HA 0.704 4.824 4.120 -0.000 0.000 0.312 56 V C -1.009 174.976 176.094 -0.182 0.000 1.061 56 V CA -0.525 61.688 62.300 -0.146 0.000 0.931 56 V CB 2.141 33.848 31.823 -0.194 0.000 1.010 56 V HN 0.701 nan 8.190 nan 0.000 0.433 57 V N 6.925 126.735 119.914 -0.174 0.000 2.407 57 V HA 0.460 4.580 4.120 -0.000 0.000 0.291 57 V C -0.366 175.593 176.094 -0.225 0.000 1.018 57 V CA -0.503 61.685 62.300 -0.187 0.000 0.842 57 V CB 1.614 33.369 31.823 -0.114 0.000 0.996 57 V HN 0.631 nan 8.190 nan 0.000 0.426 58 L N 5.009 126.012 121.223 -0.367 0.000 2.255 58 L HA 0.552 4.892 4.340 -0.000 0.000 0.289 58 L C -0.017 176.788 176.870 -0.110 0.000 1.046 58 L CA -0.283 54.279 54.840 -0.463 0.000 0.816 58 L CB 1.086 42.398 42.059 -1.244 0.000 1.197 58 L HN 0.534 nan 8.230 nan 0.000 0.427 59 K N 2.868 123.349 120.400 0.135 0.000 2.274 59 K HA 0.502 4.822 4.320 -0.000 0.000 0.262 59 K C -1.410 175.315 176.600 0.209 0.000 0.961 59 K CA -0.352 56.039 56.287 0.173 0.000 0.833 59 K CB 1.719 34.247 32.500 0.046 0.000 1.102 59 K HN 0.584 nan 8.250 nan 0.000 0.436 60 c N 4.179 122.834 118.600 0.092 0.000 2.441 60 c HA 0.537 5.107 4.570 -0.000 0.000 0.318 60 c C -1.306 172.542 174.090 -0.404 0.000 1.222 60 c CA -0.279 55.908 56.329 -0.236 0.000 1.474 60 c CB 0.990 43.208 42.510 -0.486 0.000 2.125 60 c HN 0.937 nan 8.230 nan 0.000 0.479 61 Q N 2.508 121.858 119.800 -0.750 0.000 2.423 61 Q HA 0.817 5.157 4.340 -0.000 0.000 0.278 61 Q C -1.550 173.931 176.000 -0.865 0.000 1.097 61 Q CA -0.660 54.623 55.803 -0.867 0.000 0.809 61 Q CB 2.737 30.739 28.738 -1.227 0.000 1.391 61 Q HN 0.584 nan 8.270 nan 0.000 0.428 62 V N 1.580 121.261 119.914 -0.389 0.000 2.851 62 V HA 0.233 4.353 4.120 -0.000 0.000 0.307 62 V C -0.326 175.914 176.094 0.242 0.000 1.129 62 V CA -0.301 61.960 62.300 -0.066 0.000 0.932 62 V CB 2.089 33.868 31.823 -0.073 0.000 1.024 62 V HN 0.791 nan 8.190 nan 0.000 0.426 63 K N 2.332 122.925 120.400 0.322 0.000 2.137 63 K HA 0.117 4.437 4.320 -0.000 0.000 0.202 63 K C 0.162 176.921 176.600 0.264 0.000 1.052 63 K CA 0.804 57.274 56.287 0.305 0.000 0.961 63 K CB 0.269 32.908 32.500 0.232 0.000 0.741 63 K HN 0.702 nan 8.250 nan 0.000 0.452 64 D N 0.139 120.611 120.400 0.120 0.000 2.469 64 D HA 0.018 4.658 4.640 -0.000 0.000 0.251 64 D C 0.450 176.683 176.300 -0.110 0.000 1.173 64 D CA -0.282 53.696 54.000 -0.037 0.000 0.882 64 D CB 0.685 41.464 40.800 -0.036 0.000 1.129 64 D HN 0.315 nan 8.370 nan 0.000 0.549 65 H N 2.548 121.566 119.070 -0.087 0.000 2.551 65 H HA 0.121 4.677 4.556 -0.000 0.000 0.266 65 H C -0.145 175.135 175.328 -0.081 0.000 0.977 65 H CA 0.331 56.293 56.048 -0.142 0.000 1.163 65 H CB 0.163 29.756 29.762 -0.281 0.000 1.381 65 H HN 0.500 nan 8.280 nan 0.000 0.581 66 E N 1.149 121.295 120.200 -0.090 0.000 2.604 66 E HA -0.222 4.128 4.350 -0.000 0.000 0.255 66 E C -0.812 175.869 176.600 0.136 0.000 1.164 66 E CA 0.643 57.051 56.400 0.013 0.000 0.737 66 E CB -1.010 28.699 29.700 0.016 0.000 1.317 66 E HN 0.600 nan 8.360 nan 0.000 0.417 67 D N -1.080 119.549 120.400 0.381 0.000 2.723 67 D HA -0.140 4.500 4.640 -0.000 0.000 0.236 67 D C -0.709 175.649 176.300 0.096 0.000 1.138 67 D CA 1.607 55.740 54.000 0.221 0.000 0.676 67 D CB -1.250 39.627 40.800 0.127 0.000 1.069 67 D HN 0.225 nan 8.370 nan 0.000 0.430 68 S N -0.664 115.087 115.700 0.085 0.000 2.566 68 S HA 0.671 5.141 4.470 -0.000 0.000 0.298 68 S C 0.232 174.820 174.600 -0.020 0.000 1.083 68 S CA -0.773 57.465 58.200 0.065 0.000 0.978 68 S CB 2.256 65.512 63.200 0.095 0.000 1.073 68 S HN 0.223 nan 8.310 nan 0.000 0.491 69 S N 1.315 117.002 115.700 -0.022 0.000 2.616 69 S HA 0.655 5.125 4.470 -0.000 0.000 0.277 69 S C -0.253 174.206 174.600 -0.236 0.000 1.234 69 S CA -0.864 57.224 58.200 -0.187 0.000 1.028 69 S CB 0.159 63.147 63.200 -0.354 0.000 0.988 69 S HN 0.551 nan 8.310 nan 0.000 0.522 70 L N 1.535 122.580 121.223 -0.297 0.000 2.399 70 L HA 0.534 4.874 4.340 -0.000 0.000 0.266 70 L C 0.279 176.952 176.870 -0.330 0.000 1.114 70 L CA -0.337 54.313 54.840 -0.317 0.000 0.804 70 L CB 1.148 43.032 42.059 -0.293 0.000 1.146 70 L HN 0.794 nan 8.230 nan 0.000 0.451 71 Q N 1.428 121.051 119.800 -0.295 0.000 2.340 71 Q HA 0.301 4.641 4.340 -0.000 0.000 0.276 71 Q C -2.186 173.767 176.000 -0.078 0.000 1.048 71 Q CA -0.681 55.068 55.803 -0.090 0.000 0.832 71 Q CB 1.871 30.692 28.738 0.139 0.000 1.373 71 Q HN 0.586 nan 8.270 nan 0.000 0.409 72 W N 2.497 123.860 121.300 0.105 0.000 2.475 72 W HA 0.536 5.196 4.660 -0.000 0.000 0.317 72 W C -0.428 176.193 176.519 0.169 0.000 1.046 72 W CA -0.545 56.875 57.345 0.125 0.000 1.215 72 W CB 2.145 31.686 29.460 0.136 0.000 1.335 72 W HN 0.671 nan 8.180 nan 0.000 0.471 73 S N 2.286 118.297 115.700 0.519 0.000 2.568 73 S HA 0.542 5.012 4.470 -0.000 0.000 0.293 73 S C -0.403 174.372 174.600 0.292 0.000 1.089 73 S CA -1.114 57.282 58.200 0.327 0.000 0.945 73 S CB 1.627 64.957 63.200 0.217 0.000 1.077 73 S HN 0.520 nan 8.310 nan 0.000 0.485 74 N N 0.564 119.333 118.700 0.114 0.000 2.418 74 N HA 0.472 5.212 4.740 -0.000 0.000 0.283 74 N C -2.376 172.930 175.510 -0.339 0.000 1.267 74 N CA -2.129 50.783 53.050 -0.230 0.000 0.975 74 N CB -1.039 37.369 38.487 -0.132 0.000 1.167 74 N HN 0.217 nan 8.380 nan 0.000 0.581 75 P HA -0.068 nan 4.420 nan 0.000 0.217 75 P C 0.517 177.733 177.300 -0.141 0.000 1.148 75 P CA 2.236 65.150 63.100 -0.309 0.000 0.828 75 P CB -0.106 31.406 31.700 -0.313 0.000 0.783 76 A N -1.017 121.737 122.820 -0.110 0.000 2.259 76 A HA -0.038 4.282 4.320 -0.000 0.000 0.208 76 A C 0.760 178.329 177.584 -0.024 0.000 1.201 76 A CA 0.308 52.315 52.037 -0.050 0.000 0.824 76 A CB -0.896 18.084 19.000 -0.034 0.000 0.838 76 A HN 0.169 nan 8.150 nan 0.000 0.485 77 Q N -1.333 118.451 119.800 -0.026 0.000 2.503 77 Q HA -0.209 4.131 4.340 -0.000 0.000 0.267 77 Q C -0.632 175.396 176.000 0.047 0.000 1.030 77 Q CA 0.857 56.672 55.803 0.020 0.000 1.041 77 Q CB -1.771 26.983 28.738 0.027 0.000 1.406 77 Q HN 0.883 nan 8.270 nan 0.000 0.524 78 Q N 0.626 120.449 119.800 0.039 0.000 2.288 78 Q HA 0.253 4.593 4.340 -0.000 0.000 0.254 78 Q C -0.044 176.016 176.000 0.099 0.000 0.932 78 Q CA -0.017 55.819 55.803 0.054 0.000 0.902 78 Q CB 0.945 29.704 28.738 0.034 0.000 1.203 78 Q HN 0.015 nan 8.270 nan 0.000 0.415 79 T N 3.400 118.019 114.554 0.108 0.000 2.867 79 T HA 0.056 4.406 4.350 -0.000 0.000 0.297 79 T C 1.057 175.837 174.700 0.134 0.000 0.989 79 T CA 0.208 62.402 62.100 0.157 0.000 1.159 79 T CB 0.317 69.275 68.868 0.150 0.000 0.928 79 T HN 0.468 nan 8.240 nan 0.000 0.538 80 L N 1.894 123.240 121.223 0.205 0.000 2.269 80 L HA 0.316 4.656 4.340 -0.000 0.000 0.200 80 L C -0.224 176.682 176.870 0.061 0.000 1.069 80 L CA 0.535 55.479 54.840 0.173 0.000 0.804 80 L CB 0.244 42.482 42.059 0.299 0.000 0.987 80 L HN 0.572 nan 8.230 nan 0.000 0.468 81 Y N -1.315 119.122 120.300 0.228 0.000 2.401 81 Y HA 0.297 4.847 4.550 -0.000 0.000 0.330 81 Y C -1.106 174.929 175.900 0.225 0.000 1.071 81 Y CA -0.825 57.398 58.100 0.206 0.000 1.049 81 Y CB 2.031 40.601 38.460 0.182 0.000 1.239 81 Y HN -0.160 nan 8.280 nan 0.000 0.437 82 F N 4.208 124.267 119.950 0.183 0.000 2.307 82 F HA 0.619 5.146 4.527 -0.000 0.000 0.369 82 F C 0.651 176.542 175.800 0.150 0.000 1.076 82 F CA 0.432 58.524 58.000 0.153 0.000 1.149 82 F CB -0.058 38.987 39.000 0.076 0.000 1.410 82 F HN 0.727 nan 8.300 nan 0.000 0.481 83 G N 5.112 113.817 108.800 -0.159 0.000 2.509 83 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.259 83 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.259 83 G C 0.633 175.612 174.900 0.131 0.000 1.169 83 G CA 0.288 45.344 45.100 -0.074 0.000 0.953 83 G HN 0.772 nan 8.290 nan 0.000 0.563 84 E N 0.501 120.787 120.200 0.143 0.000 2.489 84 E HA 0.259 4.609 4.350 -0.000 0.000 0.193 84 E C 0.659 177.465 176.600 0.344 0.000 1.057 84 E CA 0.486 57.007 56.400 0.202 0.000 0.866 84 E CB 0.040 29.802 29.700 0.105 0.000 0.916 84 E HN 0.488 nan 8.360 nan 0.000 0.500 85 K N 2.378 122.954 120.400 0.294 0.000 2.316 85 K HA 0.160 4.480 4.320 -0.000 0.000 0.289 85 K C -0.067 176.517 176.600 -0.026 0.000 1.070 85 K CA -0.524 55.871 56.287 0.180 0.000 0.928 85 K CB 1.152 33.754 32.500 0.170 0.000 1.039 85 K HN 0.066 nan 8.250 nan 0.000 0.480 86 R N 2.402 122.732 120.500 -0.282 0.000 2.590 86 R HA 0.092 4.432 4.340 -0.000 0.000 0.274 86 R C -0.204 175.857 176.300 -0.397 0.000 1.061 86 R CA 0.371 55.948 56.100 -0.872 0.000 1.081 86 R CB 0.772 30.749 30.300 -0.539 0.000 0.984 86 R HN 0.806 nan 8.270 nan 0.000 0.448 87 A N 4.793 127.383 122.820 -0.384 0.000 2.336 87 A HA 0.190 4.509 4.320 -0.000 0.000 0.212 87 A C -0.248 177.267 177.584 -0.114 0.000 2.317 87 A CA -0.476 51.466 52.037 -0.158 0.000 1.564 87 A CB -0.611 18.354 19.000 -0.059 0.000 1.096 87 A HN 0.593 nan 8.150 nan 0.000 0.441 88 L N 1.014 122.200 121.223 -0.062 0.000 2.593 88 L HA 0.137 4.477 4.340 -0.000 0.000 0.287 88 L C 0.251 177.096 176.870 -0.042 0.000 1.243 88 L CA 0.494 55.318 54.840 -0.028 0.000 0.890 88 L CB -0.030 42.036 42.059 0.012 0.000 1.134 88 L HN 0.423 nan 8.230 nan 0.000 0.502 89 R N 3.477 123.961 120.500 -0.025 0.000 2.205 89 R HA 0.355 4.695 4.340 -0.000 0.000 0.342 89 R C -1.247 175.054 176.300 0.002 0.000 1.058 89 R CA -0.026 56.064 56.100 -0.018 0.000 0.904 89 R CB -0.013 30.277 30.300 -0.016 0.000 1.089 89 R HN 0.559 nan 8.270 nan 0.000 0.471 90 D N 2.295 122.704 120.400 0.014 0.000 2.470 90 D HA 0.103 4.743 4.640 -0.000 0.000 0.233 90 D C -0.101 176.219 176.300 0.032 0.000 1.372 90 D CA -0.326 53.689 54.000 0.024 0.000 0.994 90 D CB 0.668 41.488 40.800 0.034 0.000 1.377 90 D HN 0.536 nan 8.370 nan 0.000 0.586 91 N N 1.422 120.136 118.700 0.024 0.000 2.247 91 N HA -0.193 4.547 4.740 -0.000 0.000 0.189 91 N C 1.339 176.863 175.510 0.024 0.000 1.009 91 N CA 0.937 54.002 53.050 0.024 0.000 0.872 91 N CB 0.222 38.719 38.487 0.016 0.000 0.980 91 N HN 0.281 nan 8.380 nan 0.000 0.436 92 R N 0.365 120.877 120.500 0.019 0.000 2.235 92 R HA 0.124 4.464 4.340 -0.000 0.000 0.213 92 R C 0.298 176.603 176.300 0.008 0.000 1.059 92 R CA 0.467 56.572 56.100 0.009 0.000 0.997 92 R CB 0.088 30.390 30.300 0.003 0.000 0.884 92 R HN 0.235 nan 8.270 nan 0.000 0.462 93 I N 1.579 122.170 120.570 0.034 0.000 2.385 93 I HA 0.140 4.310 4.170 -0.000 0.000 0.294 93 I C -0.015 176.157 176.117 0.092 0.000 0.988 93 I CA -0.385 60.945 61.300 0.051 0.000 1.265 93 I CB 1.256 39.316 38.000 0.099 0.000 1.388 93 I HN -0.034 nan 8.210 nan 0.000 0.480 94 Q N 4.744 124.564 119.800 0.033 0.000 2.379 94 Q HA 0.429 4.769 4.340 -0.000 0.000 0.278 94 Q C -1.171 174.732 176.000 -0.161 0.000 1.068 94 Q CA -1.069 54.740 55.803 0.012 0.000 0.816 94 Q CB 3.245 31.976 28.738 -0.011 0.000 1.387 94 Q HN 0.468 nan 8.270 nan 0.000 0.413 95 L N 1.985 123.054 121.223 -0.257 0.000 2.313 95 L HA 0.166 4.506 4.340 -0.000 0.000 0.282 95 L C 0.235 176.969 176.870 -0.227 0.000 1.092 95 L CA 0.489 55.044 54.840 -0.475 0.000 0.831 95 L CB 0.787 42.531 42.059 -0.525 0.000 1.159 95 L HN 0.573 nan 8.230 nan 0.000 0.442 96 V N 3.056 122.847 119.914 -0.206 0.000 2.492 96 V HA 0.204 4.324 4.120 -0.000 0.000 0.241 96 V C 0.578 176.617 176.094 -0.092 0.000 1.041 96 V CA 1.115 63.342 62.300 -0.122 0.000 1.057 96 V CB 0.060 31.818 31.823 -0.107 0.000 0.711 96 V HN 0.887 nan 8.190 nan 0.000 0.468 97 T N -0.557 113.939 114.554 -0.097 0.000 3.105 97 T HA 0.428 4.778 4.350 -0.000 0.000 0.321 97 T C -0.942 173.720 174.700 -0.063 0.000 1.135 97 T CA -0.235 61.827 62.100 -0.063 0.000 1.053 97 T CB 1.878 70.721 68.868 -0.041 0.000 1.133 97 T HN 0.083 nan 8.240 nan 0.000 0.463 98 S N 2.590 118.260 115.700 -0.050 0.000 2.721 98 S HA 0.662 5.132 4.470 -0.000 0.000 0.264 98 S C -0.259 174.316 174.600 -0.042 0.000 1.161 98 S CA -0.512 57.659 58.200 -0.047 0.000 1.113 98 S CB 0.203 63.380 63.200 -0.039 0.000 1.079 98 S HN 0.931 nan 8.310 nan 0.000 0.479 99 T N 2.038 116.565 114.554 -0.045 0.000 2.926 99 T HA 0.645 4.995 4.350 -0.000 0.000 0.289 99 T C -2.424 172.218 174.700 -0.098 0.000 1.054 99 T CA -1.891 60.185 62.100 -0.039 0.000 1.015 99 T CB 1.118 69.995 68.868 0.015 0.000 1.167 99 T HN 0.169 nan 8.240 nan 0.000 0.526 100 P HA 0.003 nan 4.420 nan 0.000 0.228 100 P C 0.879 177.949 177.300 -0.383 0.000 1.151 100 P CA 0.871 63.732 63.100 -0.398 0.000 0.770 100 P CB -0.020 31.268 31.700 -0.687 0.000 0.786 101 H N -1.930 117.113 119.070 -0.045 0.000 2.740 101 H HA 0.279 4.835 4.556 -0.000 0.000 0.265 101 H C 0.439 175.696 175.328 -0.118 0.000 0.978 101 H CA 0.316 56.351 56.048 -0.022 0.000 1.198 101 H CB 1.118 30.895 29.762 0.025 0.000 1.467 101 H HN 0.246 nan 8.280 nan 0.000 0.511 102 E N 0.943 121.125 120.200 -0.030 0.000 2.308 102 E HA 0.341 4.691 4.350 -0.000 0.000 0.275 102 E C -1.867 174.684 176.600 -0.083 0.000 0.890 102 E CA -0.838 55.511 56.400 -0.084 0.000 0.754 102 E CB 2.110 31.780 29.700 -0.049 0.000 1.207 102 E HN -0.047 nan 8.360 nan 0.000 0.426 103 L N 3.569 124.744 121.223 -0.079 0.000 2.404 103 L HA 0.535 4.875 4.340 -0.000 0.000 0.272 103 L C -1.582 175.394 176.870 0.178 0.000 0.980 103 L CA -0.207 54.633 54.840 0.001 0.000 0.836 103 L CB 1.683 43.703 42.059 -0.065 0.000 1.238 103 L HN 0.465 nan 8.230 nan 0.000 0.408 104 S N 6.622 122.382 115.700 0.100 0.000 2.571 104 S HA 0.872 5.342 4.470 -0.000 0.000 0.284 104 S C -0.780 173.756 174.600 -0.106 0.000 1.128 104 S CA -0.645 57.597 58.200 0.070 0.000 0.970 104 S CB 1.022 64.223 63.200 0.003 0.000 1.039 104 S HN 0.728 nan 8.310 nan 0.000 0.485 105 I N 1.174 121.605 120.570 -0.232 0.000 2.934 105 I HA 0.887 5.057 4.170 -0.000 0.000 0.306 105 I C -0.547 175.392 176.117 -0.297 0.000 1.110 105 I CA -0.901 60.210 61.300 -0.315 0.000 1.019 105 I CB 2.291 40.069 38.000 -0.369 0.000 1.227 105 I HN 0.704 nan 8.210 nan 0.000 0.434 106 S N 4.201 119.768 115.700 -0.221 0.000 2.600 106 S HA 0.794 5.264 4.470 -0.000 0.000 0.300 106 S C -0.754 173.754 174.600 -0.154 0.000 1.087 106 S CA -0.763 57.325 58.200 -0.187 0.000 0.965 106 S CB 1.975 65.097 63.200 -0.129 0.000 1.089 106 S HN 0.641 nan 8.310 nan 0.000 0.496 107 I N 2.611 123.089 120.570 -0.152 0.000 2.476 107 I HA 0.306 4.476 4.170 -0.000 0.000 0.281 107 I C -0.042 176.027 176.117 -0.080 0.000 1.040 107 I CA -0.577 60.657 61.300 -0.110 0.000 1.094 107 I CB 1.952 39.867 38.000 -0.142 0.000 1.219 107 I HN 0.835 nan 8.210 nan 0.000 0.450 108 S N 3.822 119.492 115.700 -0.051 0.000 2.646 108 S HA 0.322 4.792 4.470 -0.000 0.000 0.276 108 S C 0.408 174.992 174.600 -0.026 0.000 1.222 108 S CA -0.616 57.561 58.200 -0.038 0.000 1.014 108 S CB 1.373 64.556 63.200 -0.028 0.000 0.991 108 S HN 0.872 nan 8.310 nan 0.000 0.533 109 N N -0.146 118.541 118.700 -0.022 0.000 2.671 109 N HA -0.149 4.591 4.740 -0.000 0.000 0.261 109 N C -0.861 174.642 175.510 -0.012 0.000 1.053 109 N CA -0.213 52.829 53.050 -0.014 0.000 0.732 109 N CB -0.982 37.500 38.487 -0.008 0.000 0.887 109 N HN 0.527 nan 8.380 nan 0.000 0.546 110 V N 1.155 121.058 119.914 -0.018 0.000 2.655 110 V HA 0.428 4.548 4.120 -0.000 0.000 0.300 110 V C 1.053 177.147 176.094 -0.000 0.000 1.044 110 V CA 0.735 63.027 62.300 -0.013 0.000 1.095 110 V CB 1.093 32.901 31.823 -0.025 0.000 0.952 110 V HN 0.508 nan 8.190 nan 0.000 0.485 111 A N 4.114 126.941 122.820 0.011 0.000 2.384 111 A HA 0.716 5.035 4.320 -0.000 0.000 0.312 111 A C 0.723 178.321 177.584 0.024 0.000 1.113 111 A CA -0.781 51.265 52.037 0.015 0.000 0.779 111 A CB 1.120 20.129 19.000 0.016 0.000 1.307 111 A HN 0.758 nan 8.150 nan 0.000 0.436 112 L N 0.845 122.079 121.223 0.020 0.000 2.089 112 L HA -0.305 4.035 4.340 -0.000 0.000 0.213 112 L C 2.861 179.749 176.870 0.029 0.000 1.079 112 L CA 1.959 56.813 54.840 0.022 0.000 0.758 112 L CB -0.502 41.567 42.059 0.016 0.000 0.891 112 L HN 0.890 nan 8.230 nan 0.000 0.433 113 A N -0.664 122.172 122.820 0.027 0.000 2.070 113 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 113 A C 1.742 179.354 177.584 0.045 0.000 1.159 113 A CA 1.714 53.767 52.037 0.027 0.000 0.656 113 A CB -0.408 18.605 19.000 0.022 0.000 0.800 113 A HN 0.407 nan 8.150 nan 0.000 0.453 114 D N -0.147 120.296 120.400 0.071 0.000 2.363 114 D HA -0.011 4.629 4.640 -0.000 0.000 0.226 114 D C 0.719 177.135 176.300 0.195 0.000 1.020 114 D CA 0.252 54.338 54.000 0.145 0.000 0.892 114 D CB -0.097 40.779 40.800 0.125 0.000 0.900 114 D HN 0.741 nan 8.370 nan 0.000 0.531 115 E N 0.278 120.543 120.200 0.108 0.000 2.392 115 E HA 0.325 4.675 4.350 -0.000 0.000 0.264 115 E C 0.509 177.156 176.600 0.079 0.000 1.024 115 E CA 0.044 56.509 56.400 0.107 0.000 0.903 115 E CB 0.514 30.250 29.700 0.059 0.000 0.963 115 E HN 0.153 nan 8.360 nan 0.000 0.432 116 G N 2.920 111.786 108.800 0.109 0.000 2.325 116 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.285 116 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.285 116 G C -1.336 173.615 174.900 0.084 0.000 1.303 116 G CA -0.651 44.468 45.100 0.032 0.000 0.970 116 G HN 0.605 nan 8.290 nan 0.000 0.490 117 E N -0.313 119.885 120.200 -0.003 0.000 2.146 117 E HA 0.595 4.945 4.350 -0.000 0.000 0.282 117 E C -1.181 175.420 176.600 0.002 0.000 0.989 117 E CA -0.532 55.913 56.400 0.076 0.000 0.799 117 E CB 0.632 30.364 29.700 0.052 0.000 1.088 117 E HN 0.383 nan 8.360 nan 0.000 0.397 118 Y N 2.018 122.405 120.300 0.143 0.000 2.341 118 Y HA 0.283 4.833 4.550 -0.000 0.000 0.337 118 Y C 0.119 176.267 175.900 0.413 0.000 1.014 118 Y CA -0.678 57.566 58.100 0.242 0.000 1.111 118 Y CB 2.078 40.609 38.460 0.118 0.000 1.194 118 Y HN 0.325 nan 8.280 nan 0.000 0.462 119 T N 2.524 117.347 114.554 0.448 0.000 2.795 119 T HA 0.260 4.610 4.350 -0.000 0.000 0.282 119 T C -0.759 173.946 174.700 0.008 0.000 0.980 119 T CA -0.552 61.677 62.100 0.216 0.000 1.012 119 T CB 0.670 69.591 68.868 0.088 0.000 0.936 119 T HN 0.768 nan 8.240 nan 0.000 0.457 120 c N 4.205 122.542 118.600 -0.440 0.000 2.255 120 c HA 0.683 5.253 4.570 -0.000 0.000 0.326 120 c C 0.235 174.011 174.090 -0.522 0.000 1.258 120 c CA -0.342 55.433 56.329 -0.922 0.000 1.676 120 c CB -1.247 40.439 42.510 -1.373 0.000 2.314 120 c HN 0.889 nan 8.230 nan 0.000 0.509 121 S N 5.180 120.596 115.700 -0.473 0.000 2.501 121 S HA 0.675 5.145 4.470 -0.000 0.000 0.301 121 S C -0.713 173.501 174.600 -0.643 0.000 1.096 121 S CA -0.448 57.429 58.200 -0.539 0.000 1.063 121 S CB 1.534 64.359 63.200 -0.626 0.000 1.042 121 S HN 0.785 nan 8.310 nan 0.000 0.494 122 I N 2.176 122.392 120.570 -0.590 0.000 2.382 122 I HA 0.452 4.622 4.170 -0.000 0.000 0.286 122 I C -1.254 174.587 176.117 -0.461 0.000 1.002 122 I CA -0.916 60.124 61.300 -0.433 0.000 1.135 122 I CB 0.306 38.160 38.000 -0.243 0.000 1.288 122 I HN 0.587 nan 8.210 nan 0.000 0.448 123 F N 6.611 126.527 119.950 -0.057 0.000 2.733 123 F HA 0.201 4.728 4.527 -0.000 0.000 0.344 123 F C 1.137 176.940 175.800 0.005 0.000 1.179 123 F CA -0.306 57.692 58.000 -0.004 0.000 1.316 123 F CB -0.505 38.521 39.000 0.045 0.000 1.577 123 F HN 0.491 nan 8.300 nan 0.000 0.591 124 T N -1.809 112.789 114.554 0.073 0.000 2.862 124 T HA 0.434 4.784 4.350 -0.000 0.000 0.276 124 T C -0.106 174.632 174.700 0.064 0.000 0.974 124 T CA -0.991 61.144 62.100 0.058 0.000 0.966 124 T CB 1.801 70.676 68.868 0.011 0.000 1.072 124 T HN 0.341 nan 8.240 nan 0.000 0.538 125 M N 2.979 122.609 119.600 0.050 0.000 2.047 125 M HA 0.390 4.870 4.480 -0.000 0.000 0.342 125 M C -2.373 173.944 176.300 0.028 0.000 1.058 125 M CA -1.852 53.476 55.300 0.046 0.000 0.991 125 M CB 1.025 33.651 32.600 0.044 0.000 1.474 125 M HN 0.569 nan 8.290 nan 0.000 0.419 126 P HA 0.208 nan 4.420 nan 0.000 0.281 126 P C -0.812 176.500 177.300 0.020 0.000 1.281 126 P CA -0.603 62.516 63.100 0.032 0.000 0.811 126 P CB 1.116 32.831 31.700 0.024 0.000 1.154 127 V N 0.987 120.917 119.914 0.026 0.000 2.740 127 V HA 0.091 4.211 4.120 -0.000 0.000 0.303 127 V C 0.185 176.237 176.094 -0.072 0.000 1.054 127 V CA 0.364 62.643 62.300 -0.034 0.000 1.106 127 V CB -0.118 31.696 31.823 -0.016 0.000 0.957 127 V HN 0.525 nan 8.190 nan 0.000 0.486 128 R N 2.995 123.416 120.500 -0.131 0.000 2.750 128 R HA 0.736 5.076 4.340 -0.000 0.000 0.281 128 R C -0.656 175.543 176.300 -0.168 0.000 0.972 128 R CA -0.160 55.875 56.100 -0.108 0.000 0.912 128 R CB 2.278 32.532 30.300 -0.077 0.000 1.187 128 R HN 0.940 nan 8.270 nan 0.000 0.464 129 T N -1.280 113.200 114.554 -0.123 0.000 2.909 129 T HA 0.873 5.223 4.350 -0.000 0.000 0.299 129 T C -1.042 173.604 174.700 -0.090 0.000 1.073 129 T CA -0.951 61.063 62.100 -0.143 0.000 0.999 129 T CB 2.091 70.894 68.868 -0.109 0.000 1.098 129 T HN 0.552 nan 8.240 nan 0.000 0.477 130 A N 2.171 124.922 122.820 -0.114 0.000 2.393 130 A HA 0.804 5.124 4.320 -0.000 0.000 0.306 130 A C -0.726 176.852 177.584 -0.010 0.000 1.050 130 A CA -1.073 50.935 52.037 -0.048 0.000 0.724 130 A CB 1.271 20.237 19.000 -0.057 0.000 1.248 130 A HN 0.851 nan 8.150 nan 0.000 0.424 131 K N 0.671 121.113 120.400 0.070 0.000 2.156 131 K HA 0.670 4.990 4.320 -0.000 0.000 0.254 131 K C -0.421 176.302 176.600 0.205 0.000 0.950 131 K CA -0.505 55.871 56.287 0.148 0.000 0.849 131 K CB 2.023 34.594 32.500 0.118 0.000 1.100 131 K HN 0.517 nan 8.250 nan 0.000 0.434 132 S N 2.711 118.594 115.700 0.305 0.000 2.640 132 S HA 0.285 4.755 4.470 -0.000 0.000 0.320 132 S C -1.181 173.560 174.600 0.234 0.000 1.097 132 S CA -0.870 57.488 58.200 0.263 0.000 1.092 132 S CB 0.343 63.727 63.200 0.308 0.000 0.988 132 S HN 0.495 nan 8.310 nan 0.000 0.470 133 L N 6.971 128.291 121.223 0.162 0.000 2.369 133 L HA 0.525 4.865 4.340 -0.000 0.000 0.279 133 L C -0.840 176.103 176.870 0.122 0.000 1.108 133 L CA 0.205 55.132 54.840 0.145 0.000 0.852 133 L CB 0.715 42.833 42.059 0.098 0.000 1.169 133 L HN 0.483 nan 8.230 nan 0.000 0.452 134 V N 5.217 125.233 119.914 0.170 0.000 2.383 134 V HA 0.446 4.566 4.120 -0.000 0.000 0.275 134 V C 0.259 176.411 176.094 0.097 0.000 1.036 134 V CA -0.327 62.036 62.300 0.104 0.000 0.889 134 V CB 1.382 33.273 31.823 0.114 0.000 0.985 134 V HN 0.886 nan 8.190 nan 0.000 0.459 135 T N 4.855 119.440 114.554 0.052 0.000 2.792 135 T HA 0.551 4.901 4.350 -0.000 0.000 0.280 135 T C -0.401 174.315 174.700 0.027 0.000 0.990 135 T CA -0.382 61.744 62.100 0.042 0.000 0.960 135 T CB 1.625 70.513 68.868 0.033 0.000 0.939 135 T HN 0.303 nan 8.240 nan 0.000 0.439 136 V N 5.260 125.191 119.914 0.028 0.000 2.398 136 V HA 0.520 4.640 4.120 -0.000 0.000 0.286 136 V C -0.278 175.824 176.094 0.014 0.000 1.026 136 V CA -0.788 61.523 62.300 0.018 0.000 0.868 136 V CB 1.195 33.032 31.823 0.022 0.000 0.982 136 V HN 0.707 nan 8.190 nan 0.000 0.443 137 L N 3.800 125.029 121.223 0.009 0.000 2.334 137 L HA 0.805 5.145 4.340 -0.000 0.000 0.273 137 L C 0.890 177.763 176.870 0.005 0.000 1.013 137 L CA -0.472 54.372 54.840 0.008 0.000 0.816 137 L CB 1.746 43.809 42.059 0.006 0.000 1.278 137 L HN 0.720 nan 8.230 nan 0.000 0.431 138 G N 1.331 110.134 108.800 0.006 0.000 2.543 138 G HA2 0.616 4.576 3.960 -0.000 0.000 0.290 138 G HA3 0.616 4.576 3.960 -0.000 0.000 0.290 138 G C -0.460 174.441 174.900 0.003 0.000 1.310 138 G CA -0.685 44.418 45.100 0.004 0.000 1.025 138 G HN 0.436 nan 8.290 nan 0.000 0.502 139 I N 2.223 122.794 120.570 0.002 0.000 2.331 139 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 139 I C -1.054 175.064 176.117 0.002 0.000 0.998 139 I CA -1.307 59.994 61.300 0.002 0.000 1.267 139 I CB 1.524 39.524 38.000 0.001 0.000 1.386 139 I HN 0.410 nan 8.210 nan 0.000 0.476 140 P HA 0.387 nan 4.420 nan 0.000 0.307 140 P C -0.784 176.517 177.300 0.002 0.000 1.306 140 P CA -0.334 62.767 63.100 0.002 0.000 0.742 140 P CB 0.445 32.147 31.700 0.002 0.000 1.349 141 Q N 0.000 119.801 119.800 0.002 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 141 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481