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 3if4_1_B DATA FIRST_RESID -1 DATA SEQUENCE QGXKQEFVAA IEIDGTGRIH VTPGESQFPY IYREAXEVSW NESTRSLHSP DATA SEQUENCE VPREWSYAQW LQQIFAAASE QGVKLVLGPN TRWVNVPNEL RAELTHAAAA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 -1 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 -1 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 3 Q N 1.912 121.720 119.800 0.013 0.000 2.293 3 Q HA 0.214 4.554 4.340 0.000 0.000 0.251 3 Q C -1.205 174.801 176.000 0.010 0.000 0.930 3 Q CA -0.077 55.717 55.803 -0.016 0.000 0.893 3 Q CB 1.182 29.892 28.738 -0.046 0.000 1.215 3 Q HN 0.639 nan 8.270 nan 0.000 0.425 4 E N 2.951 123.136 120.200 -0.025 0.000 2.352 4 E HA 0.271 4.621 4.350 0.000 0.000 0.280 4 E C -1.626 174.975 176.600 0.002 0.000 0.930 4 E CA -0.626 55.814 56.400 0.067 0.000 0.765 4 E CB 0.917 30.688 29.700 0.118 0.000 1.219 4 E HN 0.506 nan 8.360 nan 0.000 0.434 5 F N 2.043 122.031 119.950 0.063 0.000 2.399 5 F HA 0.262 4.789 4.527 0.000 0.000 0.342 5 F C 0.307 176.152 175.800 0.074 0.000 1.106 5 F CA -0.507 57.528 58.000 0.059 0.000 1.196 5 F CB 1.335 40.363 39.000 0.047 0.000 1.163 5 F HN 0.192 nan 8.300 nan 0.000 0.547 6 V N 4.407 124.449 119.914 0.214 0.000 2.470 6 V HA 0.108 4.229 4.120 0.000 0.000 0.276 6 V C 0.899 177.099 176.094 0.177 0.000 1.040 6 V CA 0.196 62.597 62.300 0.168 0.000 1.008 6 V CB 0.598 32.488 31.823 0.112 0.000 0.990 6 V HN 1.029 nan 8.190 nan 0.000 0.477 7 A N 4.418 127.329 122.820 0.152 0.000 1.968 7 A HA 0.527 4.847 4.320 0.000 0.000 0.217 7 A C 1.070 178.707 177.584 0.087 0.000 1.169 7 A CA 1.257 53.363 52.037 0.115 0.000 0.638 7 A CB 0.013 19.074 19.000 0.102 0.000 0.812 7 A HN 1.378 nan 8.150 nan 0.000 0.446 8 A N -1.022 121.849 122.820 0.086 0.000 2.594 8 A HA 0.562 4.883 4.320 0.000 0.000 0.296 8 A C -1.216 176.409 177.584 0.068 0.000 1.056 8 A CA -0.552 51.523 52.037 0.064 0.000 0.693 8 A CB 0.656 19.681 19.000 0.042 0.000 1.278 8 A HN 0.155 nan 8.150 nan 0.000 0.408 9 I N 1.155 121.760 120.570 0.058 0.000 2.530 9 I HA 0.672 4.842 4.170 0.000 0.000 0.297 9 I C 0.079 176.228 176.117 0.054 0.000 1.011 9 I CA -0.225 61.112 61.300 0.063 0.000 1.107 9 I CB 1.596 39.627 38.000 0.053 0.000 1.285 9 I HN 0.935 nan 8.210 nan 0.000 0.436 10 E N 5.903 126.149 120.200 0.076 0.000 2.343 10 E HA 0.518 4.868 4.350 0.000 0.000 0.278 10 E C -1.807 174.853 176.600 0.100 0.000 0.910 10 E CA -0.596 55.839 56.400 0.058 0.000 0.757 10 E CB 2.664 32.366 29.700 0.004 0.000 1.218 10 E HN 0.514 nan 8.360 nan 0.000 0.435 11 I N 4.446 125.055 120.570 0.065 0.000 2.328 11 I HA 0.195 4.365 4.170 0.000 0.000 0.287 11 I C -0.010 176.138 176.117 0.052 0.000 1.012 11 I CA -0.837 60.507 61.300 0.073 0.000 1.195 11 I CB 0.815 38.840 38.000 0.043 0.000 1.350 11 I HN 0.555 nan 8.210 nan 0.000 0.464 12 D N 4.726 125.175 120.400 0.083 0.000 2.433 12 D HA 0.116 4.757 4.640 0.000 0.000 0.255 12 D C 1.429 177.734 176.300 0.009 0.000 1.226 12 D CA -0.493 53.516 54.000 0.015 0.000 1.015 12 D CB 0.677 41.477 40.800 0.001 0.000 1.091 12 D HN 0.512 nan 8.370 nan 0.000 0.527 13 G N -1.447 107.345 108.800 -0.014 0.000 2.462 13 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 13 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 13 G C 1.352 176.250 174.900 -0.004 0.000 1.121 13 G CA 1.486 46.579 45.100 -0.012 0.000 0.758 13 G HN 0.719 nan 8.290 nan 0.000 0.559 14 T N -3.076 111.479 114.554 0.001 0.000 3.100 14 T HA 0.387 4.737 4.350 0.000 0.000 0.253 14 T C 1.825 176.532 174.700 0.011 0.000 1.118 14 T CA 0.927 63.029 62.100 0.002 0.000 1.058 14 T CB 0.177 69.044 68.868 -0.002 0.000 0.953 14 T HN 1.325 nan 8.240 nan 0.000 0.515 15 G N 1.507 110.319 108.800 0.020 0.000 2.176 15 G HA2 -0.215 3.745 3.960 0.000 0.000 0.232 15 G HA3 -0.215 3.745 3.960 0.000 0.000 0.232 15 G C 0.131 175.049 174.900 0.029 0.000 0.986 15 G CA -0.372 44.743 45.100 0.024 0.000 0.643 15 G HN 0.663 nan 8.290 nan 0.000 0.522 16 R N -0.060 120.458 120.500 0.030 0.000 2.543 16 R HA 0.539 4.879 4.340 0.000 0.000 0.277 16 R C 0.363 176.675 176.300 0.020 0.000 1.074 16 R CA -0.146 55.953 56.100 -0.002 0.000 1.076 16 R CB 1.123 31.368 30.300 -0.093 0.000 0.993 16 R HN 0.399 nan 8.270 nan 0.000 0.459 17 I N 2.224 122.786 120.570 -0.014 0.000 2.331 17 I HA 0.168 4.338 4.170 0.000 0.000 0.292 17 I C -0.746 175.345 176.117 -0.044 0.000 0.998 17 I CA -0.624 60.689 61.300 0.021 0.000 1.267 17 I CB 0.541 38.555 38.000 0.024 0.000 1.386 17 I HN 0.558 nan 8.210 nan 0.000 0.476 18 H N 5.093 124.183 119.070 0.033 0.000 2.459 18 H HA 0.511 5.067 4.556 0.000 0.000 0.332 18 H C -0.881 174.466 175.328 0.033 0.000 1.094 18 H CA -0.415 55.657 56.048 0.040 0.000 1.224 18 H CB 1.937 31.688 29.762 -0.019 0.000 1.449 18 H HN 0.292 nan 8.280 nan 0.000 0.484 19 V N 3.970 123.969 119.914 0.141 0.000 2.350 19 V HA 0.212 4.332 4.120 0.000 0.000 0.285 19 V C -0.123 176.052 176.094 0.134 0.000 1.014 19 V CA -0.671 61.695 62.300 0.111 0.000 0.831 19 V CB 1.506 33.371 31.823 0.071 0.000 1.000 19 V HN 0.849 nan 8.190 nan 0.000 0.433 20 T N 8.261 122.890 114.554 0.124 0.000 2.762 20 T HA 0.338 4.688 4.350 0.000 0.000 0.303 20 T C -2.521 172.294 174.700 0.192 0.000 0.977 20 T CA -1.136 61.047 62.100 0.139 0.000 0.961 20 T CB 1.174 70.092 68.868 0.083 0.000 0.944 20 T HN 0.376 nan 8.240 nan 0.000 0.481 21 P HA 0.158 nan 4.420 nan 0.000 0.269 21 P C 1.228 178.676 177.300 0.246 0.000 1.209 21 P CA -0.147 63.137 63.100 0.306 0.000 0.776 21 P CB 0.550 32.542 31.700 0.486 0.000 0.876 22 G N 2.389 111.317 108.800 0.212 0.000 2.422 22 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 22 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 22 G C 0.860 175.849 174.900 0.149 0.000 1.146 22 G CA 1.006 46.210 45.100 0.174 0.000 0.769 22 G HN 0.720 nan 8.290 nan 0.000 0.547 23 E N -2.015 118.276 120.200 0.152 0.000 2.608 23 E HA 0.185 4.535 4.350 0.000 0.000 0.204 23 E C 0.394 177.040 176.600 0.076 0.000 0.884 23 E CA -0.158 56.306 56.400 0.106 0.000 1.533 23 E CB 0.028 29.774 29.700 0.075 0.000 1.559 23 E HN 0.137 nan 8.360 nan 0.000 0.864 24 S N 1.225 116.968 115.700 0.072 0.000 2.592 24 S HA 0.253 4.723 4.470 0.000 0.000 0.271 24 S C -0.372 174.132 174.600 -0.159 0.000 1.326 24 S CA -0.349 57.778 58.200 -0.122 0.000 1.024 24 S CB 1.119 64.179 63.200 -0.232 0.000 0.921 24 S HN 0.193 nan 8.310 nan 0.000 0.527 25 Q N 0.954 120.458 119.800 -0.494 0.000 2.337 25 Q HA 0.425 4.765 4.340 0.000 0.000 0.266 25 Q C -1.386 173.864 176.000 -1.250 0.000 1.023 25 Q CA -0.306 55.082 55.803 -0.692 0.000 0.829 25 Q CB 1.553 30.122 28.738 -0.282 0.000 1.306 25 Q HN 0.648 nan 8.270 nan 0.000 0.449 26 F N 1.623 120.535 119.950 -1.731 0.000 2.739 26 F HA 0.295 4.822 4.527 0.001 0.000 0.345 26 F C -1.783 173.375 175.800 -1.069 0.000 1.373 26 F CA -1.696 55.691 58.000 -1.022 0.000 1.160 26 F CB 0.968 39.636 39.000 -0.554 0.000 1.137 26 F HN 0.446 nan 8.300 nan 0.000 0.524 27 P HA -0.144 nan 4.420 nan 0.000 0.225 27 P C 0.211 177.278 177.300 -0.389 0.000 1.148 27 P CA 1.545 64.309 63.100 -0.559 0.000 0.779 27 P CB -0.109 31.331 31.700 -0.433 0.000 0.780 28 Y N -2.374 117.890 120.300 -0.060 0.000 2.720 28 Y HA 0.259 4.809 4.550 0.000 0.000 0.268 28 Y C 1.624 177.439 175.900 -0.141 0.000 1.142 28 Y CA -0.548 57.513 58.100 -0.065 0.000 1.193 28 Y CB -0.478 37.896 38.460 -0.143 0.000 1.176 28 Y HN -0.176 nan 8.280 nan 0.000 0.542 29 I N 0.275 120.905 120.570 0.100 0.000 2.700 29 I HA -0.293 3.877 4.170 0.000 0.000 0.261 29 I C 2.319 178.470 176.117 0.056 0.000 1.219 29 I CA 1.406 62.756 61.300 0.083 0.000 1.463 29 I CB -0.304 37.764 38.000 0.113 0.000 1.092 29 I HN 0.463 nan 8.210 nan 0.000 0.452 30 Y N 1.181 121.531 120.300 0.084 0.000 2.421 30 Y HA -0.167 4.383 4.550 0.000 0.000 0.292 30 Y C 2.351 178.293 175.900 0.070 0.000 1.136 30 Y CA 1.326 59.465 58.100 0.065 0.000 1.255 30 Y CB -1.341 37.158 38.460 0.064 0.000 0.991 30 Y HN 0.262 nan 8.280 nan 0.000 0.552 31 R N 0.422 120.571 120.500 -0.585 0.000 2.237 31 R HA -0.074 4.266 4.340 0.000 0.000 0.219 31 R C 1.213 177.439 176.300 -0.123 0.000 1.080 31 R CA 1.338 57.205 56.100 -0.388 0.000 0.995 31 R CB -0.486 29.558 30.300 -0.427 0.000 0.875 31 R HN 0.219 nan 8.270 nan 0.000 0.462 32 E N 1.134 121.289 120.200 -0.076 0.000 2.338 32 E HA 0.033 4.383 4.350 0.000 0.000 0.197 32 E C 1.018 177.618 176.600 -0.000 0.000 1.007 32 E CA 0.885 57.268 56.400 -0.029 0.000 0.849 32 E CB -0.157 29.531 29.700 -0.019 0.000 0.774 32 E HN 0.517 nan 8.360 nan 0.000 0.506 36 V N 1.294 121.201 119.914 -0.012 0.000 2.472 36 V HA 0.532 4.652 4.120 0.000 0.000 0.290 36 V C 0.220 176.271 176.094 -0.071 0.000 1.037 36 V CA -0.314 61.948 62.300 -0.064 0.000 0.908 36 V CB 1.717 33.507 31.823 -0.056 0.000 0.985 36 V HN 0.184 nan 8.190 nan 0.000 0.454 37 S N 3.520 119.073 115.700 -0.245 0.000 2.704 37 S HA 0.594 5.064 4.470 0.000 0.000 0.305 37 S C -1.164 173.365 174.600 -0.118 0.000 1.107 37 S CA -0.591 57.465 58.200 -0.240 0.000 0.993 37 S CB 1.948 64.857 63.200 -0.485 0.000 1.110 37 S HN 0.815 nan 8.310 nan 0.000 0.534 38 W N 2.599 123.841 121.300 -0.096 0.000 2.656 38 W HA 0.415 5.075 4.660 0.000 0.000 0.327 38 W C -1.337 175.274 176.519 0.153 0.000 1.041 38 W CA -0.505 56.872 57.345 0.054 0.000 1.229 38 W CB 1.188 30.708 29.460 0.099 0.000 1.397 38 W HN 0.584 nan 8.180 nan 0.000 0.479 39 N N 4.807 123.268 118.700 -0.397 0.000 2.476 39 N HA -0.032 4.709 4.740 0.000 0.000 0.257 39 N C 0.788 175.891 175.510 -0.679 0.000 0.970 39 N CA 0.105 52.970 53.050 -0.309 0.000 0.938 39 N CB 1.576 40.018 38.487 -0.075 0.000 1.144 39 N HN 0.608 nan 8.380 nan 0.000 0.500 40 E N 2.751 122.773 120.200 -0.297 0.000 2.051 40 E HA -0.172 4.178 4.350 0.000 0.000 0.192 40 E C 1.291 177.833 176.600 -0.097 0.000 0.991 40 E CA 1.536 57.894 56.400 -0.069 0.000 0.799 40 E CB 0.039 29.824 29.700 0.141 0.000 0.748 40 E HN 0.701 nan 8.360 nan 0.000 0.449 41 S N -0.292 115.353 115.700 -0.091 0.000 2.400 41 S HA -0.135 4.335 4.470 0.000 0.000 0.232 41 S C 1.907 176.448 174.600 -0.100 0.000 1.025 41 S CA 1.846 60.005 58.200 -0.069 0.000 0.993 41 S CB -0.713 62.449 63.200 -0.063 0.000 0.808 41 S HN 0.340 nan 8.310 nan 0.000 0.478 42 T N -1.809 112.643 114.554 -0.169 0.000 3.182 42 T HA 0.394 4.745 4.350 0.000 0.000 0.277 42 T C 0.221 174.792 174.700 -0.215 0.000 1.013 42 T CA -0.668 61.329 62.100 -0.172 0.000 0.900 42 T CB -0.449 68.292 68.868 -0.212 0.000 1.098 42 T HN 0.396 nan 8.240 nan 0.000 0.543 43 R N 1.645 121.958 120.500 -0.311 0.000 3.184 43 R HA -0.143 4.197 4.340 0.000 0.000 0.242 43 R C -0.540 175.335 176.300 -0.709 0.000 0.907 43 R CA 0.792 56.613 56.100 -0.464 0.000 0.618 43 R CB -2.424 27.932 30.300 0.093 0.000 1.016 43 R HN 0.779 nan 8.270 nan 0.000 0.469 44 S N -0.636 114.508 115.700 -0.927 0.000 2.521 44 S HA 0.654 5.124 4.470 0.000 0.000 0.295 44 S C 0.124 174.582 174.600 -0.236 0.000 1.098 44 S CA -1.229 56.762 58.200 -0.349 0.000 0.999 44 S CB 2.202 65.420 63.200 0.031 0.000 1.034 44 S HN 0.231 nan 8.310 nan 0.000 0.483 45 L N 3.498 124.812 121.223 0.151 0.000 2.417 45 L HA 0.574 4.914 4.340 0.000 0.000 0.268 45 L C 0.277 177.185 176.870 0.064 0.000 1.158 45 L CA -0.164 54.790 54.840 0.190 0.000 0.819 45 L CB 0.259 42.397 42.059 0.132 0.000 1.112 45 L HN 1.024 nan 8.230 nan 0.000 0.458 46 H N -0.827 118.190 119.070 -0.089 0.000 3.037 46 H HA 0.549 5.105 4.556 0.000 0.000 0.355 46 H C -0.695 174.537 175.328 -0.161 0.000 1.263 46 H CA -0.943 54.945 56.048 -0.266 0.000 1.129 46 H CB 0.802 30.122 29.762 -0.737 0.000 1.861 46 H HN 0.507 nan 8.280 nan 0.000 0.546 47 S N 0.861 116.553 115.700 -0.014 0.000 2.634 47 S HA 0.513 4.983 4.470 0.000 0.000 0.261 47 S C -2.358 172.301 174.600 0.099 0.000 1.271 47 S CA -1.048 57.156 58.200 0.007 0.000 0.985 47 S CB 0.633 63.839 63.200 0.010 0.000 0.968 47 S HN 0.653 nan 8.310 nan 0.000 0.568 48 P HA 0.266 nan 4.420 nan 0.000 0.277 48 P C -0.725 176.622 177.300 0.079 0.000 1.271 48 P CA -0.848 62.309 63.100 0.094 0.000 0.795 48 P CB 0.146 31.896 31.700 0.082 0.000 1.101 49 V N 2.107 122.060 119.914 0.066 0.000 2.509 49 V HA 0.010 4.130 4.120 0.000 0.000 0.297 49 V C -1.900 174.221 176.094 0.046 0.000 1.014 49 V CA -0.462 61.862 62.300 0.041 0.000 1.127 49 V CB -0.783 31.055 31.823 0.025 0.000 0.925 49 V HN 0.530 nan 8.190 nan 0.000 0.480 50 P HA 0.346 nan 4.420 nan 0.000 0.275 50 P C -0.572 176.755 177.300 0.045 0.000 1.276 50 P CA -0.076 63.052 63.100 0.048 0.000 0.782 50 P CB 0.347 32.070 31.700 0.038 0.000 0.851 51 R N 1.403 121.940 120.500 0.062 0.000 2.725 51 R HA 0.480 4.820 4.340 0.000 0.000 0.277 51 R C -0.454 175.899 176.300 0.088 0.000 0.987 51 R CA -1.138 54.993 56.100 0.052 0.000 0.901 51 R CB 1.638 31.951 30.300 0.021 0.000 1.207 51 R HN 0.311 nan 8.270 nan 0.000 0.463 52 E N 3.373 123.616 120.200 0.072 0.000 2.392 52 E HA -0.062 4.288 4.350 0.000 0.000 0.264 52 E C -0.899 175.792 176.600 0.150 0.000 1.024 52 E CA -0.612 55.853 56.400 0.109 0.000 0.903 52 E CB 0.818 30.562 29.700 0.074 0.000 0.963 52 E HN 0.591 nan 8.360 nan 0.000 0.432 53 W N 4.553 125.867 121.300 0.022 0.000 2.304 53 W HA 0.186 4.846 4.660 0.000 0.000 0.313 53 W C -1.062 175.456 176.519 -0.002 0.000 1.323 53 W CA -0.363 56.999 57.345 0.028 0.000 1.223 53 W CB 1.247 30.679 29.460 -0.047 0.000 1.237 53 W HN 0.480 nan 8.180 nan 0.000 0.535 54 S N 5.602 121.006 115.700 -0.493 0.000 2.659 54 S HA 0.250 4.720 4.470 0.000 0.000 0.312 54 S C 0.251 174.609 174.600 -0.403 0.000 1.114 54 S CA -0.574 57.442 58.200 -0.307 0.000 1.063 54 S CB 0.607 63.703 63.200 -0.172 0.000 0.996 54 S HN 0.417 nan 8.310 nan 0.000 0.478 55 Y N 3.445 123.710 120.300 -0.057 0.000 2.224 55 Y HA -0.065 4.485 4.550 0.000 0.000 0.289 55 Y C 2.595 178.511 175.900 0.027 0.000 1.146 55 Y CA 1.698 59.834 58.100 0.060 0.000 1.182 55 Y CB -0.594 37.973 38.460 0.178 0.000 0.983 55 Y HN 0.853 nan 8.280 nan 0.000 0.524 56 A N -0.072 122.824 122.820 0.126 0.000 1.877 56 A HA -0.266 4.054 4.320 0.000 0.000 0.216 56 A C 2.132 179.679 177.584 -0.063 0.000 1.186 56 A CA 1.906 53.962 52.037 0.032 0.000 0.620 56 A CB -0.733 18.278 19.000 0.018 0.000 0.822 56 A HN 0.526 nan 8.150 nan 0.000 0.443 57 Q N -1.751 117.962 119.800 -0.145 0.000 2.084 57 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 57 Q C 1.974 177.772 176.000 -0.337 0.000 0.978 57 Q CA 1.690 57.329 55.803 -0.274 0.000 0.844 57 Q CB -0.259 28.249 28.738 -0.385 0.000 0.898 57 Q HN 0.871 nan 8.270 nan 0.000 0.426 58 W N 0.900 122.035 121.300 -0.276 0.000 2.363 58 W HA -0.138 4.522 4.660 0.000 0.000 0.296 58 W C 2.084 178.554 176.519 -0.082 0.000 1.212 58 W CA 0.632 57.843 57.345 -0.222 0.000 1.260 58 W CB -0.277 28.980 29.460 -0.339 0.000 1.131 58 W HN 0.166 nan 8.180 nan 0.000 0.530 59 L N 0.401 121.703 121.223 0.132 0.000 2.012 59 L HA -0.306 4.034 4.340 0.000 0.000 0.210 59 L C 2.436 179.246 176.870 -0.100 0.000 1.073 59 L CA 1.837 56.687 54.840 0.018 0.000 0.748 59 L CB -0.600 41.393 42.059 -0.109 0.000 0.891 59 L HN 0.054 nan 8.230 nan 0.000 0.431 60 Q N -0.828 118.880 119.800 -0.153 0.000 2.096 60 Q HA -0.315 4.025 4.340 0.000 0.000 0.204 60 Q C 2.206 178.192 176.000 -0.022 0.000 0.982 60 Q CA 2.013 57.737 55.803 -0.132 0.000 0.850 60 Q CB -0.150 28.506 28.738 -0.137 0.000 0.901 60 Q HN 0.541 nan 8.270 nan 0.000 0.422 61 Q N 0.927 120.685 119.800 -0.069 0.000 2.084 61 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 61 Q C 1.753 177.811 176.000 0.096 0.000 0.978 61 Q CA 1.363 57.129 55.803 -0.062 0.000 0.844 61 Q CB -0.103 28.478 28.738 -0.263 0.000 0.898 61 Q HN 0.409 nan 8.270 nan 0.000 0.426 62 I N -0.429 120.261 120.570 0.200 0.000 2.226 62 I HA -0.223 3.948 4.170 0.000 0.000 0.245 62 I C 1.546 177.845 176.117 0.304 0.000 1.100 62 I CA 0.753 62.211 61.300 0.264 0.000 1.374 62 I CB -0.275 37.912 38.000 0.311 0.000 1.057 62 I HN 0.188 nan 8.210 nan 0.000 0.413 63 F N 1.128 121.099 119.950 0.035 0.000 2.134 63 F HA -0.182 4.346 4.527 0.000 0.000 0.299 63 F C 2.610 178.416 175.800 0.010 0.000 1.097 63 F CA 1.151 59.163 58.000 0.020 0.000 1.264 63 F CB -1.119 37.892 39.000 0.017 0.000 1.001 63 F HN 0.011 nan 8.300 nan 0.000 0.479 64 A N -0.340 122.595 122.820 0.193 0.000 1.930 64 A HA 0.021 4.342 4.320 0.000 0.000 0.217 64 A C 2.431 180.051 177.584 0.059 0.000 1.175 64 A CA 1.573 53.665 52.037 0.092 0.000 0.627 64 A CB -1.176 17.852 19.000 0.046 0.000 0.815 64 A HN 0.286 nan 8.150 nan 0.000 0.443 65 A N 0.036 122.898 122.820 0.070 0.000 1.873 65 A HA 0.183 4.504 4.320 0.000 0.000 0.215 65 A C 2.526 180.129 177.584 0.032 0.000 1.186 65 A CA 2.018 54.087 52.037 0.052 0.000 0.616 65 A CB -1.112 17.932 19.000 0.074 0.000 0.823 65 A HN 1.052 nan 8.150 nan 0.000 0.442 66 A N -0.713 122.121 122.820 0.024 0.000 1.908 66 A HA -0.149 4.171 4.320 0.000 0.000 0.218 66 A C 2.488 180.055 177.584 -0.028 0.000 1.181 66 A CA 2.320 54.344 52.037 -0.021 0.000 0.627 66 A CB -1.017 17.934 19.000 -0.083 0.000 0.818 66 A HN 0.590 nan 8.150 nan 0.000 0.445 67 S N -0.708 114.983 115.700 -0.015 0.000 2.356 67 S HA -0.191 4.279 4.470 0.000 0.000 0.223 67 S C 1.936 176.534 174.600 -0.003 0.000 1.032 67 S CA 1.575 59.768 58.200 -0.010 0.000 1.005 67 S CB -0.419 62.789 63.200 0.013 0.000 0.867 67 S HN 0.550 nan 8.310 nan 0.000 0.449 68 E N 1.012 121.215 120.200 0.006 0.000 2.171 68 E HA -0.130 4.221 4.350 0.000 0.000 0.197 68 E C 1.471 178.072 176.600 0.002 0.000 0.997 68 E CA 1.021 57.424 56.400 0.006 0.000 0.810 68 E CB -0.289 29.418 29.700 0.011 0.000 0.738 68 E HN 0.726 nan 8.360 nan 0.000 0.467 69 Q N -0.778 119.021 119.800 -0.002 0.000 2.211 69 Q HA 0.263 4.604 4.340 0.000 0.000 0.231 69 Q C 0.586 176.579 176.000 -0.012 0.000 0.865 69 Q CA 0.330 56.131 55.803 -0.004 0.000 0.997 69 Q CB 0.923 29.660 28.738 -0.002 0.000 1.101 69 Q HN 0.323 nan 8.270 nan 0.000 0.468 70 G N 0.201 108.993 108.800 -0.014 0.000 2.175 70 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 70 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 70 G C 0.063 174.946 174.900 -0.029 0.000 0.982 70 G CA -0.056 45.034 45.100 -0.018 0.000 0.641 70 G HN 0.254 nan 8.290 nan 0.000 0.527 71 V N 1.347 121.236 119.914 -0.042 0.000 2.409 71 V HA 0.568 4.688 4.120 0.000 0.000 0.291 71 V C 0.181 176.221 176.094 -0.091 0.000 1.020 71 V CA -1.259 61.001 62.300 -0.066 0.000 0.848 71 V CB 1.881 33.656 31.823 -0.081 0.000 0.990 71 V HN 0.161 nan 8.190 nan 0.000 0.430 72 K N 5.628 125.976 120.400 -0.087 0.000 2.266 72 K HA 0.451 4.771 4.320 0.000 0.000 0.274 72 K C -0.789 175.711 176.600 -0.167 0.000 1.090 72 K CA -0.300 55.929 56.287 -0.096 0.000 0.925 72 K CB 0.616 33.092 32.500 -0.040 0.000 1.225 72 K HN 0.598 nan 8.250 nan 0.000 0.458 73 L N 4.273 125.286 121.223 -0.351 0.000 2.349 73 L HA 0.282 4.622 4.340 0.000 0.000 0.275 73 L C 0.218 176.863 176.870 -0.374 0.000 1.115 73 L CA -0.685 53.839 54.840 -0.527 0.000 0.820 73 L CB 1.130 42.567 42.059 -1.037 0.000 1.135 73 L HN 0.264 nan 8.230 nan 0.000 0.445 74 V N 1.865 121.694 119.914 -0.141 0.000 2.789 74 V HA 0.526 4.646 4.120 0.000 0.000 0.311 74 V C -0.254 175.894 176.094 0.092 0.000 1.073 74 V CA -1.014 61.324 62.300 0.063 0.000 0.921 74 V CB 1.832 33.685 31.823 0.051 0.000 1.009 74 V HN 0.549 nan 8.190 nan 0.000 0.426 75 L N 3.040 124.371 121.223 0.180 0.000 2.452 75 L HA 0.789 5.129 4.340 0.000 0.000 0.267 75 L C 0.966 177.896 176.870 0.101 0.000 1.188 75 L CA 0.672 55.598 54.840 0.144 0.000 0.821 75 L CB 0.980 43.167 42.059 0.212 0.000 1.102 75 L HN 1.050 nan 8.230 nan 0.000 0.470 76 G N 0.661 109.512 108.800 0.084 0.000 2.733 76 G HA2 0.503 4.463 3.960 0.000 0.000 0.288 76 G HA3 0.503 4.463 3.960 0.000 0.000 0.288 76 G C -2.442 172.516 174.900 0.095 0.000 1.373 76 G CA -0.694 44.448 45.100 0.071 0.000 0.895 76 G HN 0.378 nan 8.290 nan 0.000 0.479 77 P HA 0.001 nan 4.420 nan 0.000 0.222 77 P C 0.873 178.223 177.300 0.084 0.000 1.147 77 P CA 1.015 64.164 63.100 0.081 0.000 0.790 77 P CB 0.236 31.968 31.700 0.053 0.000 0.780 78 N N -2.390 116.345 118.700 0.059 0.000 2.205 78 N HA 0.048 4.788 4.740 0.000 0.000 0.201 78 N C -0.294 175.229 175.510 0.021 0.000 1.128 78 N CA -0.006 53.070 53.050 0.043 0.000 0.867 78 N CB 0.022 38.522 38.487 0.022 0.000 0.996 78 N HN -0.062 nan 8.380 nan 0.000 0.503 79 T N 1.842 116.401 114.554 0.009 0.000 2.908 79 T HA 0.032 4.382 4.350 0.000 0.000 0.301 79 T C 0.497 175.100 174.700 -0.162 0.000 1.019 79 T CA 0.325 62.356 62.100 -0.116 0.000 1.152 79 T CB 0.375 69.128 68.868 -0.193 0.000 0.966 79 T HN 0.106 nan 8.240 nan 0.000 0.540 80 R N 2.210 122.586 120.500 -0.206 0.000 2.390 80 R HA 0.223 4.563 4.340 0.000 0.000 0.291 80 R C -0.915 175.194 176.300 -0.318 0.000 1.070 80 R CA -0.299 55.721 56.100 -0.132 0.000 1.014 80 R CB 0.771 31.029 30.300 -0.070 0.000 1.007 80 R HN 0.601 nan 8.270 nan 0.000 0.466 81 W N 2.706 124.006 121.300 -0.001 0.000 2.296 81 W HA 0.350 5.010 4.660 0.000 0.000 0.316 81 W C -0.809 175.703 176.519 -0.013 0.000 1.022 81 W CA -0.578 56.762 57.345 -0.008 0.000 1.324 81 W CB 1.352 30.804 29.460 -0.014 0.000 1.227 81 W HN 0.151 nan 8.180 nan 0.000 0.409 82 V N 4.129 124.118 119.914 0.125 0.000 2.384 82 V HA 0.194 4.314 4.120 0.000 0.000 0.287 82 V C 0.518 176.650 176.094 0.064 0.000 1.020 82 V CA -1.072 61.272 62.300 0.073 0.000 0.850 82 V CB 1.319 33.155 31.823 0.022 0.000 0.987 82 V HN 0.673 nan 8.190 nan 0.000 0.436 83 N N 3.713 122.446 118.700 0.055 0.000 2.721 83 N HA -0.180 4.561 4.740 0.000 0.000 0.249 83 N C -0.722 174.804 175.510 0.026 0.000 1.072 83 N CA 0.858 53.926 53.050 0.030 0.000 0.710 83 N CB -0.650 37.843 38.487 0.011 0.000 0.993 83 N HN 0.492 nan 8.380 nan 0.000 0.547 84 V N 1.247 121.204 119.914 0.071 0.000 2.384 84 V HA 0.493 4.613 4.120 0.000 0.000 0.287 84 V C -1.727 174.375 176.094 0.013 0.000 1.020 84 V CA -1.378 60.958 62.300 0.061 0.000 0.850 84 V CB 1.581 33.536 31.823 0.221 0.000 0.987 84 V HN 0.135 nan 8.190 nan 0.000 0.436 85 P HA 0.213 nan 4.420 nan 0.000 0.268 85 P C 0.870 178.124 177.300 -0.077 0.000 1.205 85 P CA 0.066 63.144 63.100 -0.037 0.000 0.771 85 P CB 0.509 32.195 31.700 -0.023 0.000 0.858 86 N N 1.326 119.975 118.700 -0.086 0.000 2.058 86 N HA -0.298 4.443 4.740 0.000 0.000 0.200 86 N C 1.274 176.704 175.510 -0.134 0.000 1.033 86 N CA 1.745 54.719 53.050 -0.127 0.000 0.880 86 N CB -0.225 38.208 38.487 -0.090 0.000 1.069 86 N HN 0.558 nan 8.380 nan 0.000 0.461 87 E N 0.617 120.770 120.200 -0.077 0.000 2.097 87 E HA -0.191 4.159 4.350 0.000 0.000 0.196 87 E C 1.829 178.392 176.600 -0.060 0.000 1.000 87 E CA 0.760 57.128 56.400 -0.054 0.000 0.804 87 E CB -0.345 29.345 29.700 -0.016 0.000 0.740 87 E HN 0.277 nan 8.360 nan 0.000 0.454 88 L N 0.657 121.846 121.223 -0.057 0.000 2.156 88 L HA -0.027 4.313 4.340 0.000 0.000 0.208 88 L C 2.246 179.054 176.870 -0.103 0.000 1.095 88 L CA 1.600 56.420 54.840 -0.034 0.000 0.770 88 L CB -0.336 41.714 42.059 -0.016 0.000 0.914 88 L HN -0.002 nan 8.230 nan 0.000 0.439 89 R N -0.714 119.631 120.500 -0.258 0.000 2.081 89 R HA -0.162 4.178 4.340 0.000 0.000 0.235 89 R C 2.137 178.133 176.300 -0.508 0.000 1.131 89 R CA 1.386 57.107 56.100 -0.632 0.000 0.960 89 R CB -0.260 29.456 30.300 -0.973 0.000 0.856 89 R HN 0.456 nan 8.270 nan 0.000 0.436 90 A N 0.860 123.481 122.820 -0.331 0.000 1.877 90 A HA -0.225 4.096 4.320 0.000 0.000 0.216 90 A C 2.035 179.490 177.584 -0.215 0.000 1.186 90 A CA 1.669 53.533 52.037 -0.288 0.000 0.620 90 A CB -0.626 18.279 19.000 -0.158 0.000 0.822 90 A HN 0.592 nan 8.150 nan 0.000 0.443 91 E N -0.155 120.013 120.200 -0.053 0.000 2.051 91 E HA -0.166 4.184 4.350 0.000 0.000 0.192 91 E C 1.956 178.585 176.600 0.047 0.000 0.991 91 E CA 1.164 57.600 56.400 0.060 0.000 0.799 91 E CB -0.229 29.511 29.700 0.067 0.000 0.748 91 E HN 0.605 nan 8.360 nan 0.000 0.449 92 L N 0.459 121.705 121.223 0.038 0.000 2.131 92 L HA -0.162 4.178 4.340 0.000 0.000 0.210 92 L C 2.614 179.535 176.870 0.086 0.000 1.092 92 L CA 1.433 56.331 54.840 0.098 0.000 0.759 92 L CB -0.458 41.746 42.059 0.242 0.000 0.903 92 L HN 0.238 nan 8.230 nan 0.000 0.435 93 T N -1.937 112.630 114.554 0.021 0.000 2.746 93 T HA -0.212 4.139 4.350 0.000 0.000 0.267 93 T C 1.688 176.357 174.700 -0.051 0.000 1.039 93 T CA 1.465 63.562 62.100 -0.006 0.000 1.142 93 T CB -0.332 68.434 68.868 -0.170 0.000 0.866 93 T HN 0.473 nan 8.240 nan 0.000 0.444 94 H N 0.548 119.627 119.070 0.014 0.000 2.423 94 H HA 0.167 4.723 4.556 0.000 0.000 0.297 94 H C 2.459 177.776 175.328 -0.019 0.000 1.075 94 H CA 0.873 56.921 56.048 -0.001 0.000 1.342 94 H CB -0.055 29.701 29.762 -0.009 0.000 1.395 94 H HN 0.364 nan 8.280 nan 0.000 0.530 95 A N 0.855 123.718 122.820 0.071 0.000 1.968 95 A HA -0.030 4.291 4.320 0.000 0.000 0.217 95 A C 2.462 179.980 177.584 -0.110 0.000 1.169 95 A CA 1.138 53.161 52.037 -0.024 0.000 0.638 95 A CB -0.702 18.265 19.000 -0.055 0.000 0.812 95 A HN 0.460 nan 8.150 nan 0.000 0.446 96 A N -0.045 122.695 122.820 -0.133 0.000 1.930 96 A HA 0.231 4.552 4.320 0.000 0.000 0.217 96 A C 2.435 180.033 177.584 0.024 0.000 1.175 96 A CA 1.840 53.762 52.037 -0.192 0.000 0.627 96 A CB -0.885 18.075 19.000 -0.065 0.000 0.815 96 A HN 0.878 nan 8.150 nan 0.000 0.443 97 A N 0.481 123.336 122.820 0.058 0.000 1.824 97 A HA 0.357 4.677 4.320 0.000 0.000 0.215 97 A C 1.893 179.516 177.584 0.065 0.000 1.209 97 A CA 1.326 53.415 52.037 0.086 0.000 0.614 97 A CB -1.457 17.611 19.000 0.112 0.000 0.852 97 A HN 1.292 nan 8.150 nan 0.000 0.447 98 A N 0.000 122.849 122.820 0.048 0.000 2.254 98 A HA 0.000 4.320 4.320 0.000 0.000 0.244 98 A CA 0.000 52.052 52.037 0.026 0.000 0.836 98 A CB 0.000 19.005 19.000 0.008 0.000 0.831 98 A HN 0.000 nan 8.150 nan 0.000 0.486