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 1du3_1_B DATA FIRST_RESID 21 DATA SEQUENCE SSPSEGLcPP GHHISEDGRD cIScKYGQDY STHWNDLLFc LRcTRcDSGE DATA SEQUENCE VELSPcTTTR NTVcQcEEGT FREEDSPEMc RKcRTGcPRG MVKVGDcTPW DATA SEQUENCE SDIEcVHKES 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.606 174.600 0.009 0.000 1.055 21 S CA 0.000 58.216 58.200 0.027 0.000 1.107 21 S CB 0.000 63.215 63.200 0.024 0.000 0.593 22 S N 2.657 118.355 115.700 -0.002 0.000 2.557 22 S HA 0.623 5.091 4.470 -0.004 0.000 0.291 22 S C -3.071 171.552 174.600 0.039 0.000 1.116 22 S CA -1.280 56.931 58.200 0.018 0.000 0.992 22 S CB 1.428 64.643 63.200 0.025 0.000 1.028 22 S HN -0.007 nan 8.310 nan 0.000 0.484 23 P HA 0.168 nan 4.420 nan 0.000 0.269 23 P C -1.010 176.348 177.300 0.096 0.000 1.263 23 P CA -0.219 62.928 63.100 0.078 0.000 0.813 23 P CB 0.061 31.795 31.700 0.057 0.000 0.868 24 S N 3.083 118.881 115.700 0.164 0.000 2.681 24 S HA 0.171 4.638 4.470 -0.004 0.000 0.313 24 S C 0.400 175.039 174.600 0.065 0.000 1.137 24 S CA -0.598 57.672 58.200 0.116 0.000 1.045 24 S CB -0.361 62.934 63.200 0.160 0.000 1.208 24 S HN 0.536 nan 8.310 nan 0.000 0.523 25 E N 1.265 121.486 120.200 0.036 0.000 2.645 25 E HA -0.152 4.196 4.350 -0.004 0.000 0.282 25 E C 0.680 177.303 176.600 0.039 0.000 1.013 25 E CA 0.303 56.713 56.400 0.017 0.000 0.842 25 E CB -1.559 28.130 29.700 -0.018 0.000 1.396 25 E HN 1.285 nan 8.360 nan 0.000 0.404 26 G N 0.172 109.004 108.800 0.053 0.000 2.273 26 G HA2 -0.287 3.670 3.960 -0.004 0.000 0.280 26 G HA3 -0.287 3.670 3.960 -0.004 0.000 0.280 26 G C -0.073 174.878 174.900 0.085 0.000 1.047 26 G CA 0.779 45.914 45.100 0.058 0.000 0.869 26 G HN 0.264 nan 8.290 nan 0.000 0.502 27 L N -1.240 120.061 121.223 0.129 0.000 2.434 27 L HA 0.548 4.885 4.340 -0.004 0.000 0.260 27 L C -0.097 176.952 176.870 0.299 0.000 0.983 27 L CA -0.731 54.235 54.840 0.209 0.000 0.820 27 L CB 2.339 44.530 42.059 0.219 0.000 1.361 27 L HN 0.228 nan 8.230 nan 0.000 0.410 28 c N 2.599 121.353 118.600 0.256 0.000 2.529 28 c HA 0.598 5.166 4.570 -0.004 0.000 0.329 28 c C -2.219 171.704 174.090 -0.278 0.000 1.194 28 c CA -1.317 55.044 56.329 0.054 0.000 1.779 28 c CB 2.103 44.606 42.510 -0.011 0.000 2.322 28 c HN 0.462 nan 8.230 nan 0.000 0.500 29 P HA 0.261 nan 4.420 nan 0.000 0.277 29 P C -2.687 174.033 177.300 -0.966 0.000 1.240 29 P CA -1.161 60.713 63.100 -2.043 0.000 0.798 29 P CB -0.192 30.520 31.700 -1.647 0.000 0.979 30 P HA -0.133 nan 4.420 nan 0.000 0.271 30 P C 1.235 178.494 177.300 -0.068 0.000 1.197 30 P CA 1.764 64.689 63.100 -0.291 0.000 0.777 30 P CB -0.322 31.258 31.700 -0.201 0.000 0.827 31 G N -0.532 108.298 108.800 0.051 0.000 2.212 31 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.266 31 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.266 31 G C 0.189 175.158 174.900 0.115 0.000 0.978 31 G CA 0.209 45.389 45.100 0.132 0.000 0.632 31 G HN 0.762 nan 8.290 nan 0.000 0.537 32 H N -0.608 118.397 119.070 -0.109 0.000 2.864 32 H HA 0.676 5.229 4.556 -0.005 0.000 0.354 32 H C -0.042 175.253 175.328 -0.056 0.000 1.208 32 H CA -0.296 55.679 56.048 -0.122 0.000 1.191 32 H CB 1.969 31.626 29.762 -0.175 0.000 1.889 32 H HN 0.581 nan 8.280 nan 0.000 0.574 33 H N -0.348 118.765 119.070 0.072 0.000 2.985 33 H HA 0.430 4.985 4.556 -0.003 0.000 0.360 33 H C -1.368 173.966 175.328 0.010 0.000 1.221 33 H CA -0.793 55.266 56.048 0.019 0.000 1.121 33 H CB 2.242 31.997 29.762 -0.011 0.000 1.854 33 H HN 0.514 nan 8.280 nan 0.000 0.551 34 I N 1.226 121.942 120.570 0.244 0.000 2.797 34 I HA 0.247 4.414 4.170 -0.004 0.000 0.310 34 I C -0.116 176.112 176.117 0.186 0.000 0.990 34 I CA -0.309 61.071 61.300 0.134 0.000 1.228 34 I CB 1.522 39.579 38.000 0.094 0.000 1.406 34 I HN 0.644 nan 8.210 nan 0.000 0.534 35 S N 3.448 119.182 115.700 0.057 0.000 2.652 35 S HA 0.168 4.635 4.470 -0.004 0.000 0.270 35 S C 0.858 175.459 174.600 0.003 0.000 1.243 35 S CA -0.668 57.548 58.200 0.028 0.000 0.999 35 S CB 1.281 64.479 63.200 -0.003 0.000 0.973 35 S HN 0.689 nan 8.310 nan 0.000 0.544 36 E N 1.269 121.451 120.200 -0.029 0.000 2.204 36 E HA -0.205 4.142 4.350 -0.004 0.000 0.195 36 E C 0.494 177.090 176.600 -0.008 0.000 0.990 36 E CA 1.281 57.664 56.400 -0.029 0.000 0.821 36 E CB -0.396 29.279 29.700 -0.042 0.000 0.750 36 E HN 0.712 nan 8.360 nan 0.000 0.477 37 D N 0.239 120.636 120.400 -0.004 0.000 2.340 37 D HA 0.040 4.678 4.640 -0.004 0.000 0.220 37 D C 1.432 177.737 176.300 0.007 0.000 1.039 37 D CA 0.617 54.618 54.000 0.001 0.000 0.866 37 D CB -0.096 40.704 40.800 -0.000 0.000 0.913 37 D HN 0.254 nan 8.370 nan 0.000 0.523 38 G N -0.168 108.638 108.800 0.011 0.000 2.180 38 G HA2 -0.427 3.530 3.960 -0.004 0.000 0.263 38 G HA3 -0.427 3.530 3.960 -0.004 0.000 0.263 38 G C 1.342 176.253 174.900 0.019 0.000 0.989 38 G CA 1.242 46.354 45.100 0.020 0.000 0.692 38 G HN 0.799 nan 8.290 nan 0.000 0.526 39 R N -0.508 119.999 120.500 0.011 0.000 2.075 39 R HA 0.291 4.628 4.340 -0.004 0.000 0.220 39 R C 0.928 177.233 176.300 0.008 0.000 1.118 39 R CA 1.701 57.806 56.100 0.009 0.000 0.986 39 R CB -0.243 30.060 30.300 0.005 0.000 0.884 39 R HN 0.509 nan 8.270 nan 0.000 0.439 40 D N -0.845 119.554 120.400 -0.001 0.000 2.362 40 D HA 0.364 5.001 4.640 -0.004 0.000 0.247 40 D C -0.878 175.406 176.300 -0.027 0.000 1.050 40 D CA -0.484 53.510 54.000 -0.010 0.000 0.839 40 D CB 1.768 42.556 40.800 -0.018 0.000 1.283 40 D HN 0.323 nan 8.370 nan 0.000 0.477 41 c N 1.949 120.537 118.600 -0.020 0.000 2.466 41 c HA 0.564 5.131 4.570 -0.004 0.000 0.379 41 c C 0.572 174.612 174.090 -0.082 0.000 1.251 41 c CA -0.460 55.849 56.329 -0.033 0.000 2.263 41 c CB -0.171 42.346 42.510 0.012 0.000 2.511 41 c HN 0.411 nan 8.230 nan 0.000 0.573 42 I N 1.631 122.039 120.570 -0.270 0.000 2.582 42 I HA 0.231 4.398 4.170 -0.004 0.000 0.292 42 I C 0.067 175.918 176.117 -0.443 0.000 1.066 42 I CA -0.035 61.041 61.300 -0.373 0.000 1.053 42 I CB 1.790 39.480 38.000 -0.517 0.000 1.241 42 I HN 0.542 nan 8.210 nan 0.000 0.421 43 S N 3.328 118.778 115.700 -0.416 0.000 2.549 43 S HA 0.191 4.659 4.470 -0.004 0.000 0.283 43 S C 0.014 174.482 174.600 -0.220 0.000 1.320 43 S CA -0.477 57.425 58.200 -0.496 0.000 1.058 43 S CB 0.161 63.107 63.200 -0.423 0.000 0.882 43 S HN 0.618 nan 8.310 nan 0.000 0.498 44 c N 4.316 122.836 118.600 -0.135 0.000 2.656 44 c HA 0.306 4.873 4.570 -0.004 0.000 0.391 44 c C 0.541 174.642 174.090 0.019 0.000 1.300 44 c CA -0.638 55.699 56.329 0.014 0.000 2.302 44 c CB -0.327 42.218 42.510 0.057 0.000 2.655 44 c HN 0.765 nan 8.230 nan 0.000 0.656 45 K N 1.094 121.528 120.400 0.057 0.000 2.248 45 K HA 0.266 4.583 4.320 -0.004 0.000 0.281 45 K C -0.353 176.306 176.600 0.097 0.000 1.054 45 K CA -0.033 56.297 56.287 0.071 0.000 0.903 45 K CB 0.385 32.923 32.500 0.063 0.000 1.077 45 K HN 0.598 nan 8.250 nan 0.000 0.474 46 Y N 1.567 121.870 120.300 0.004 0.000 2.757 46 Y HA -0.012 4.536 4.550 -0.003 0.000 0.344 46 Y C 1.598 177.508 175.900 0.015 0.000 1.263 46 Y CA 1.865 59.970 58.100 0.008 0.000 1.493 46 Y CB 0.493 38.949 38.460 -0.007 0.000 1.342 46 Y HN 0.922 nan 8.280 nan 0.000 0.627 47 G N 3.012 111.462 108.800 -0.584 0.000 2.219 47 G HA2 -0.413 3.544 3.960 -0.004 0.000 0.271 47 G HA3 -0.413 3.544 3.960 -0.004 0.000 0.271 47 G C 0.646 175.485 174.900 -0.101 0.000 0.991 47 G CA 1.306 46.231 45.100 -0.292 0.000 0.685 47 G HN 0.740 nan 8.290 nan 0.000 0.531 48 Q N -0.474 119.292 119.800 -0.056 0.000 2.618 48 Q HA 0.351 4.689 4.340 -0.004 0.000 0.209 48 Q C 0.403 176.428 176.000 0.041 0.000 0.797 48 Q CA 0.975 56.782 55.803 0.007 0.000 0.888 48 Q CB 0.757 29.515 28.738 0.034 0.000 1.244 48 Q HN 0.595 nan 8.270 nan 0.000 0.626 49 D N -1.367 119.075 120.400 0.069 0.000 2.596 49 D HA 0.335 4.972 4.640 -0.004 0.000 0.262 49 D C -0.918 175.502 176.300 0.199 0.000 1.210 49 D CA -0.662 53.415 54.000 0.128 0.000 0.873 49 D CB 0.785 41.622 40.800 0.062 0.000 1.408 49 D HN 0.237 nan 8.370 nan 0.000 0.441 50 Y N -2.241 118.053 120.300 -0.010 0.000 2.967 50 Y HA 0.797 5.344 4.550 -0.005 0.000 0.311 50 Y C -1.504 174.401 175.900 0.008 0.000 1.555 50 Y CA -0.804 57.288 58.100 -0.013 0.000 1.084 50 Y CB 1.157 39.589 38.460 -0.046 0.000 1.508 50 Y HN 0.845 nan 8.280 nan 0.000 0.457 51 S N -0.355 115.352 115.700 0.013 0.000 2.561 51 S HA 0.277 4.744 4.470 -0.004 0.000 0.292 51 S C -0.716 173.915 174.600 0.053 0.000 1.107 51 S CA -0.089 58.064 58.200 -0.079 0.000 0.969 51 S CB 0.410 63.589 63.200 -0.036 0.000 1.150 51 S HN 1.543 nan 8.310 nan 0.000 0.451 52 T N 1.522 116.073 114.554 -0.004 0.000 3.260 52 T HA 0.491 4.839 4.350 -0.004 0.000 0.254 52 T C -0.072 174.263 174.700 -0.608 0.000 0.951 52 T CA 0.082 62.055 62.100 -0.211 0.000 0.918 52 T CB -0.589 68.167 68.868 -0.187 0.000 1.098 52 T HN 0.792 nan 8.240 nan 0.000 0.563 53 H N -1.493 117.619 119.070 0.070 0.000 2.876 53 H HA 0.234 4.787 4.556 -0.005 0.000 0.284 53 H C -1.221 174.153 175.328 0.077 0.000 1.445 53 H CA -1.295 54.830 56.048 0.129 0.000 1.141 53 H CB -0.046 29.809 29.762 0.154 0.000 1.816 53 H HN 0.249 nan 8.280 nan 0.000 0.511 54 W N 1.607 123.014 121.300 0.179 0.000 2.086 54 W HA 0.330 4.987 4.660 -0.005 0.000 0.355 54 W C 0.643 177.221 176.519 0.099 0.000 1.313 54 W CA 0.584 57.987 57.345 0.096 0.000 1.358 54 W CB 0.313 29.807 29.460 0.057 0.000 1.166 54 W HN 0.795 nan 8.180 nan 0.000 0.630 55 N N -1.487 117.382 118.700 0.281 0.000 3.411 55 N HA 0.209 4.947 4.740 -0.004 0.000 0.312 55 N C -1.150 174.450 175.510 0.150 0.000 1.454 55 N CA -0.475 52.686 53.050 0.186 0.000 0.863 55 N CB 0.873 39.446 38.487 0.143 0.000 1.747 55 N HN 0.242 nan 8.380 nan 0.000 0.474 56 D N -0.945 119.524 120.400 0.115 0.000 2.562 56 D HA 0.203 4.840 4.640 -0.004 0.000 0.246 56 D C -0.472 175.880 176.300 0.086 0.000 1.347 56 D CA -0.219 53.839 54.000 0.098 0.000 0.800 56 D CB -0.445 40.403 40.800 0.080 0.000 1.111 56 D HN 0.484 nan 8.370 nan 0.000 0.508 57 L N 0.913 122.190 121.223 0.090 0.000 2.601 57 L HA 0.057 4.394 4.340 -0.004 0.000 0.277 57 L C 1.636 178.513 176.870 0.012 0.000 1.219 57 L CA -0.170 54.711 54.840 0.067 0.000 0.915 57 L CB 0.796 42.890 42.059 0.058 0.000 1.160 57 L HN -0.103 nan 8.230 nan 0.000 0.494 58 L N 3.326 124.517 121.223 -0.054 0.000 2.395 58 L HA 0.069 4.406 4.340 -0.004 0.000 0.218 58 L C -0.233 176.022 176.870 -1.024 0.000 1.130 58 L CA 0.914 55.537 54.840 -0.361 0.000 0.826 58 L CB 0.047 41.897 42.059 -0.349 0.000 0.941 58 L HN 0.383 nan 8.230 nan 0.000 0.451 59 F N -3.074 116.565 119.950 -0.518 0.000 2.588 59 F HA 0.348 4.875 4.527 0.001 0.000 0.310 59 F C 0.144 175.738 175.800 -0.343 0.000 1.082 59 F CA -1.430 56.222 58.000 -0.580 0.000 0.929 59 F CB 0.447 39.280 39.000 -0.277 0.000 1.254 59 F HN -0.400 nan 8.300 nan 0.000 0.455 60 c N 2.206 120.787 118.600 -0.030 0.000 2.595 60 c HA 0.499 5.066 4.570 -0.004 0.000 0.384 60 c C 0.372 174.405 174.090 -0.095 0.000 1.289 60 c CA -0.916 55.408 56.329 -0.008 0.000 2.372 60 c CB 0.181 42.732 42.510 0.069 0.000 2.593 60 c HN 0.532 nan 8.230 nan 0.000 0.639 61 L N 3.152 124.204 121.223 -0.285 0.000 2.319 61 L HA 0.313 4.651 4.340 -0.004 0.000 0.280 61 L C 0.979 177.726 176.870 -0.206 0.000 1.099 61 L CA -0.084 54.562 54.840 -0.325 0.000 0.828 61 L CB -0.058 41.674 42.059 -0.545 0.000 1.150 61 L HN 0.610 nan 8.230 nan 0.000 0.442 62 R N 1.171 121.640 120.500 -0.053 0.000 2.698 62 R HA 0.113 4.450 4.340 -0.004 0.000 0.266 62 R C -0.495 175.898 176.300 0.154 0.000 1.026 62 R CA -0.218 55.907 56.100 0.042 0.000 1.102 62 R CB 0.611 30.917 30.300 0.010 0.000 0.978 62 R HN 0.693 nan 8.270 nan 0.000 0.436 63 c N 1.106 119.791 118.600 0.141 0.000 2.595 63 c HA 0.198 4.765 4.570 -0.004 0.000 0.384 63 c C 0.904 175.025 174.090 0.052 0.000 1.289 63 c CA -0.321 56.073 56.329 0.109 0.000 2.372 63 c CB 0.904 43.419 42.510 0.009 0.000 2.593 63 c HN 0.570 nan 8.230 nan 0.000 0.639 64 T N 3.128 117.696 114.554 0.023 0.000 2.799 64 T HA 0.292 4.640 4.350 -0.004 0.000 0.286 64 T C 0.128 174.822 174.700 -0.011 0.000 0.973 64 T CA -0.280 61.827 62.100 0.010 0.000 1.035 64 T CB 0.261 69.133 68.868 0.007 0.000 0.932 64 T HN 0.433 nan 8.240 nan 0.000 0.469 65 R N 1.995 122.490 120.500 -0.008 0.000 2.255 65 R HA 0.340 4.677 4.340 -0.004 0.000 0.326 65 R C -0.366 175.927 176.300 -0.013 0.000 0.986 65 R CA -0.507 55.585 56.100 -0.013 0.000 0.847 65 R CB 0.616 30.910 30.300 -0.010 0.000 1.111 65 R HN 0.682 nan 8.270 nan 0.000 0.452 66 c N 2.935 121.526 118.600 -0.016 0.000 2.653 66 c HA 0.052 4.620 4.570 -0.004 0.000 0.421 66 c C 1.045 175.126 174.090 -0.015 0.000 1.334 66 c CA -0.731 55.590 56.329 -0.015 0.000 1.885 66 c CB -0.524 41.977 42.510 -0.015 0.000 2.645 66 c HN 0.750 nan 8.230 nan 0.000 0.601 67 D N 1.033 121.423 120.400 -0.017 0.000 2.478 67 D HA 0.242 4.879 4.640 -0.004 0.000 0.269 67 D C 0.854 177.142 176.300 -0.021 0.000 1.232 67 D CA -0.497 53.492 54.000 -0.018 0.000 1.059 67 D CB 0.337 41.124 40.800 -0.020 0.000 1.104 67 D HN 0.506 nan 8.370 nan 0.000 0.566 68 S N -1.967 113.720 115.700 -0.022 0.000 2.595 68 S HA 0.103 4.571 4.470 -0.004 0.000 0.235 68 S C 1.552 176.135 174.600 -0.029 0.000 0.974 68 S CA 0.043 58.229 58.200 -0.023 0.000 0.942 68 S CB -0.543 62.645 63.200 -0.021 0.000 0.766 68 S HN 0.707 nan 8.310 nan 0.000 0.536 69 G N 0.024 108.804 108.800 -0.034 0.000 3.324 69 G HA2 0.377 4.335 3.960 -0.004 0.000 0.251 69 G HA3 0.377 4.335 3.960 -0.004 0.000 0.251 69 G C -0.003 174.870 174.900 -0.045 0.000 1.072 69 G CA -0.416 44.658 45.100 -0.044 0.000 0.787 69 G HN 0.449 nan 8.290 nan 0.000 0.537 70 E N -0.561 119.618 120.200 -0.035 0.000 2.339 70 E HA 0.594 4.942 4.350 -0.004 0.000 0.262 70 E C -0.992 175.593 176.600 -0.025 0.000 0.934 70 E CA -0.928 55.453 56.400 -0.032 0.000 0.802 70 E CB 3.031 32.716 29.700 -0.024 0.000 1.275 70 E HN 0.085 nan 8.360 nan 0.000 0.427 71 V N -1.544 118.357 119.914 -0.021 0.000 2.709 71 V HA 0.422 4.539 4.120 -0.004 0.000 0.308 71 V C -0.381 175.709 176.094 -0.007 0.000 1.062 71 V CA -0.815 61.476 62.300 -0.014 0.000 0.901 71 V CB 1.790 33.603 31.823 -0.015 0.000 1.003 71 V HN 0.686 nan 8.190 nan 0.000 0.425 72 E N 3.097 123.294 120.200 -0.006 0.000 1.791 72 E HA 0.306 4.653 4.350 -0.004 0.000 0.263 72 E C 1.313 177.914 176.600 0.002 0.000 1.213 72 E CA 0.316 56.712 56.400 -0.006 0.000 0.991 72 E CB 1.203 30.897 29.700 -0.010 0.000 1.068 72 E HN 0.990 nan 8.360 nan 0.000 0.417 73 L N 2.170 123.399 121.223 0.011 0.000 2.131 73 L HA -0.091 4.246 4.340 -0.004 0.000 0.210 73 L C 1.100 177.979 176.870 0.014 0.000 1.092 73 L CA 1.582 56.435 54.840 0.023 0.000 0.759 73 L CB -0.672 41.416 42.059 0.047 0.000 0.903 73 L HN 0.318 nan 8.230 nan 0.000 0.435 74 S N -1.057 114.643 115.700 0.000 0.000 2.546 74 S HA 0.626 5.093 4.470 -0.004 0.000 0.272 74 S C -3.150 171.428 174.600 -0.036 0.000 1.140 74 S CA -0.972 57.221 58.200 -0.011 0.000 0.920 74 S CB 2.194 65.385 63.200 -0.016 0.000 1.083 74 S HN 0.349 nan 8.310 nan 0.000 0.476 75 P HA 0.250 nan 4.420 nan 0.000 0.276 75 P C -0.136 177.071 177.300 -0.154 0.000 1.244 75 P CA -0.453 62.603 63.100 -0.073 0.000 0.801 75 P CB 0.663 32.348 31.700 -0.026 0.000 1.006 76 c N 2.245 120.711 118.600 -0.223 0.000 2.662 76 c HA 0.422 4.989 4.570 -0.004 0.000 0.420 76 c C 0.990 174.783 174.090 -0.496 0.000 1.314 76 c CA 0.789 56.924 56.329 -0.323 0.000 1.963 76 c CB -1.076 41.269 42.510 -0.275 0.000 2.686 76 c HN 0.828 nan 8.230 nan 0.000 0.609 77 T N 0.611 114.921 114.554 -0.406 0.000 2.838 77 T HA 0.429 4.776 4.350 -0.004 0.000 0.292 77 T C 0.796 175.410 174.700 -0.143 0.000 1.113 77 T CA 0.237 62.152 62.100 -0.308 0.000 1.008 77 T CB 1.163 70.001 68.868 -0.050 0.000 1.259 77 T HN 0.778 nan 8.240 nan 0.000 0.520 78 T N -1.532 113.051 114.554 0.049 0.000 3.163 78 T HA 0.109 4.457 4.350 -0.004 0.000 0.260 78 T C 1.167 175.950 174.700 0.138 0.000 1.156 78 T CA 1.056 63.223 62.100 0.110 0.000 1.072 78 T CB -0.944 67.999 68.868 0.126 0.000 0.937 78 T HN 1.023 nan 8.240 nan 0.000 0.528 79 T N -1.904 112.704 114.554 0.091 0.000 3.488 79 T HA 0.417 4.764 4.350 -0.004 0.000 0.312 79 T C -0.055 174.657 174.700 0.021 0.000 0.931 79 T CA -0.863 61.298 62.100 0.102 0.000 0.982 79 T CB 0.095 68.985 68.868 0.037 0.000 1.198 79 T HN 0.472 nan 8.240 nan 0.000 0.545 80 R N 1.070 121.448 120.500 -0.204 0.000 2.560 80 R HA 0.353 4.691 4.340 -0.004 0.000 0.267 80 R C -1.335 174.424 176.300 -0.902 0.000 1.150 80 R CA -0.450 55.379 56.100 -0.451 0.000 0.997 80 R CB 1.065 31.238 30.300 -0.211 0.000 1.250 80 R HN 0.276 nan 8.270 nan 0.000 0.433 81 N N 1.168 119.144 118.700 -1.207 0.000 2.326 81 N HA -0.007 4.730 4.740 -0.004 0.000 0.239 81 N C -0.580 174.690 175.510 -0.399 0.000 1.301 81 N CA 0.290 52.792 53.050 -0.912 0.000 0.909 81 N CB 0.864 39.076 38.487 -0.457 0.000 1.156 81 N HN 0.593 nan 8.380 nan 0.000 0.462 82 T N -0.411 113.995 114.554 -0.247 0.000 2.897 82 T HA 0.212 4.560 4.350 -0.004 0.000 0.294 82 T C -0.289 174.358 174.700 -0.090 0.000 1.004 82 T CA -0.666 61.344 62.100 -0.149 0.000 1.106 82 T CB 0.603 69.405 68.868 -0.110 0.000 0.949 82 T HN 0.124 nan 8.240 nan 0.000 0.520 83 V N 5.077 124.957 119.914 -0.057 0.000 2.334 83 V HA 0.298 4.415 4.120 -0.004 0.000 0.267 83 V C 0.297 176.392 176.094 0.002 0.000 1.040 83 V CA -0.782 61.510 62.300 -0.015 0.000 0.866 83 V CB -0.012 31.814 31.823 0.004 0.000 1.019 83 V HN 1.091 nan 8.190 nan 0.000 0.468 84 c N 5.126 123.731 118.600 0.008 0.000 2.365 84 c HA 0.664 5.232 4.570 -0.004 0.000 0.351 84 c C 0.171 174.276 174.090 0.025 0.000 1.240 84 c CA -0.575 55.759 56.329 0.007 0.000 2.062 84 c CB 0.937 43.446 42.510 -0.002 0.000 2.387 84 c HN 0.901 nan 8.230 nan 0.000 0.537 85 Q N 1.314 121.121 119.800 0.011 0.000 2.423 85 Q HA 0.456 4.794 4.340 -0.004 0.000 0.278 85 Q C -1.001 174.970 176.000 -0.049 0.000 1.097 85 Q CA -0.458 55.345 55.803 0.001 0.000 0.809 85 Q CB 1.604 30.355 28.738 0.022 0.000 1.391 85 Q HN 0.848 nan 8.270 nan 0.000 0.428 86 c N 2.559 121.103 118.600 -0.094 0.000 2.679 86 c HA 0.072 4.639 4.570 -0.004 0.000 0.417 86 c C 0.769 174.796 174.090 -0.105 0.000 1.302 86 c CA 0.019 56.285 56.329 -0.106 0.000 1.973 86 c CB -0.352 42.077 42.510 -0.136 0.000 2.715 86 c HN 0.819 nan 8.230 nan 0.000 0.628 87 E N 0.731 120.883 120.200 -0.081 0.000 2.428 87 E HA 0.019 4.366 4.350 -0.004 0.000 0.257 87 E C 0.284 176.839 176.600 -0.076 0.000 1.197 87 E CA -0.054 56.306 56.400 -0.067 0.000 0.974 87 E CB 0.357 30.027 29.700 -0.051 0.000 0.976 87 E HN 0.645 nan 8.360 nan 0.000 0.463 88 E N -0.184 119.980 120.200 -0.060 0.000 2.366 88 E HA 0.027 4.374 4.350 -0.004 0.000 0.266 88 E C 0.295 176.869 176.600 -0.044 0.000 1.015 88 E CA 0.774 57.139 56.400 -0.058 0.000 0.906 88 E CB 0.162 29.837 29.700 -0.041 0.000 0.979 88 E HN 0.732 nan 8.360 nan 0.000 0.443 89 G N 3.237 112.014 108.800 -0.039 0.000 2.179 89 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.220 89 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.220 89 G C 0.140 175.047 174.900 0.012 0.000 0.990 89 G CA 0.244 45.337 45.100 -0.011 0.000 0.646 89 G HN 0.752 nan 8.290 nan 0.000 0.517 90 T N -0.955 113.590 114.554 -0.014 0.000 2.893 90 T HA 0.802 5.149 4.350 -0.004 0.000 0.291 90 T C -0.500 174.203 174.700 0.004 0.000 1.028 90 T CA -0.357 61.728 62.100 -0.024 0.000 0.995 90 T CB 2.529 71.338 68.868 -0.100 0.000 1.051 90 T HN 1.519 nan 8.240 nan 0.000 0.470 91 F N -0.517 119.362 119.950 -0.118 0.000 2.603 91 F HA 0.902 5.427 4.527 -0.004 0.000 0.317 91 F C -0.628 175.125 175.800 -0.079 0.000 1.066 91 F CA -1.547 56.371 58.000 -0.137 0.000 0.941 91 F CB 1.932 40.867 39.000 -0.108 0.000 1.291 91 F HN 0.771 nan 8.300 nan 0.000 0.472 92 R N 1.759 122.312 120.500 0.089 0.000 2.514 92 R HA 0.435 4.772 4.340 -0.004 0.000 0.296 92 R C -1.292 175.142 176.300 0.223 0.000 1.012 92 R CA -0.469 55.661 56.100 0.050 0.000 0.897 92 R CB 1.963 32.272 30.300 0.014 0.000 1.184 92 R HN 0.971 nan 8.270 nan 0.000 0.440 93 E N 1.157 121.497 120.200 0.234 0.000 2.493 93 E HA 0.254 4.601 4.350 -0.004 0.000 0.243 93 E C 0.063 176.752 176.600 0.147 0.000 0.875 93 E CA -0.930 55.609 56.400 0.231 0.000 0.872 93 E CB 0.596 30.453 29.700 0.262 0.000 1.476 93 E HN 0.388 nan 8.360 nan 0.000 0.394 94 E N -0.224 120.050 120.200 0.123 0.000 2.097 94 E HA -0.205 4.142 4.350 -0.004 0.000 0.196 94 E C 0.011 176.652 176.600 0.068 0.000 1.000 94 E CA 1.421 57.872 56.400 0.085 0.000 0.804 94 E CB 0.002 29.744 29.700 0.069 0.000 0.740 94 E HN 0.381 nan 8.360 nan 0.000 0.454 95 D N -0.485 119.958 120.400 0.071 0.000 2.895 95 D HA 0.089 4.726 4.640 -0.004 0.000 0.258 95 D C -0.753 175.574 176.300 0.045 0.000 1.311 95 D CA 0.137 54.168 54.000 0.053 0.000 0.843 95 D CB 0.647 41.476 40.800 0.049 0.000 1.055 95 D HN -0.004 nan 8.370 nan 0.000 0.486 96 S N -0.979 114.746 115.700 0.042 0.000 2.653 96 S HA 0.095 4.562 4.470 -0.004 0.000 0.155 96 S C -2.570 172.032 174.600 0.004 0.000 0.868 96 S CA -0.718 57.488 58.200 0.011 0.000 0.958 96 S CB 0.562 63.760 63.200 -0.005 0.000 1.694 96 S HN -0.063 nan 8.310 nan 0.000 0.550 97 P HA 0.316 nan 4.420 nan 0.000 0.257 97 P C 0.739 178.040 177.300 0.001 0.000 1.281 97 P CA 0.369 63.482 63.100 0.022 0.000 0.826 97 P CB 0.545 32.269 31.700 0.039 0.000 1.237 98 E N -0.589 119.602 120.200 -0.015 0.000 2.201 98 E HA 0.209 4.557 4.350 -0.004 0.000 0.193 98 E C 0.325 176.901 176.600 -0.040 0.000 0.957 98 E CA 0.705 57.092 56.400 -0.021 0.000 0.858 98 E CB 0.150 29.839 29.700 -0.018 0.000 0.816 98 E HN 0.054 nan 8.360 nan 0.000 0.475 99 M N -0.090 119.471 119.600 -0.064 0.000 2.324 99 M HA 0.328 4.805 4.480 -0.004 0.000 0.288 99 M C -1.548 174.664 176.300 -0.147 0.000 1.097 99 M CA -0.419 54.828 55.300 -0.088 0.000 0.928 99 M CB 1.472 34.024 32.600 -0.080 0.000 1.648 99 M HN -0.084 nan 8.290 nan 0.000 0.460 100 c N 4.643 123.150 118.600 -0.155 0.000 2.634 100 c HA 0.399 4.967 4.570 -0.004 0.000 0.418 100 c C 0.438 174.348 174.090 -0.299 0.000 1.373 100 c CA -0.444 55.746 56.329 -0.231 0.000 1.756 100 c CB -1.150 41.262 42.510 -0.164 0.000 2.589 100 c HN 0.769 nan 8.230 nan 0.000 0.602 101 R N 2.258 122.430 120.500 -0.547 0.000 2.782 101 R HA 0.575 4.913 4.340 -0.004 0.000 0.258 101 R C -0.677 175.359 176.300 -0.441 0.000 1.055 101 R CA -0.831 54.936 56.100 -0.554 0.000 1.065 101 R CB 1.257 31.066 30.300 -0.818 0.000 1.172 101 R HN 0.609 nan 8.270 nan 0.000 0.510 102 K N 0.488 120.786 120.400 -0.171 0.000 2.118 102 K HA 0.274 4.592 4.320 -0.004 0.000 0.267 102 K C -0.486 176.249 176.600 0.225 0.000 0.991 102 K CA -0.576 55.715 56.287 0.007 0.000 0.916 102 K CB 1.351 33.852 32.500 0.002 0.000 1.041 102 K HN 0.443 nan 8.250 nan 0.000 0.455 103 c N 2.289 121.032 118.600 0.238 0.000 2.637 103 c HA 0.160 4.728 4.570 -0.004 0.000 0.418 103 c C 0.930 175.084 174.090 0.107 0.000 1.319 103 c CA -0.446 56.013 56.329 0.216 0.000 1.949 103 c CB -0.486 42.088 42.510 0.106 0.000 2.639 103 c HN 0.755 nan 8.230 nan 0.000 0.594 104 R N 1.564 122.107 120.500 0.071 0.000 2.640 104 R HA 0.091 4.429 4.340 -0.004 0.000 0.270 104 R C 1.689 177.998 176.300 0.015 0.000 1.024 104 R CA 0.698 56.820 56.100 0.036 0.000 1.085 104 R CB 0.659 30.965 30.300 0.011 0.000 0.963 104 R HN 0.987 nan 8.270 nan 0.000 0.426 105 T N -0.403 114.158 114.554 0.012 0.000 2.639 105 T HA -0.009 4.338 4.350 -0.004 0.000 0.261 105 T C 1.146 175.843 174.700 -0.004 0.000 1.053 105 T CA 0.818 62.920 62.100 0.004 0.000 1.158 105 T CB -0.162 68.708 68.868 0.003 0.000 0.863 105 T HN 0.611 nan 8.240 nan 0.000 0.413 106 G N -0.629 108.168 108.800 -0.006 0.000 3.217 106 G HA2 0.543 4.501 3.960 -0.004 0.000 0.213 106 G HA3 0.543 4.501 3.960 -0.004 0.000 0.213 106 G C -0.971 173.918 174.900 -0.018 0.000 1.294 106 G CA -0.549 44.544 45.100 -0.012 0.000 0.987 106 G HN 0.605 nan 8.290 nan 0.000 0.584 107 c N 0.148 118.734 118.600 -0.022 0.000 2.486 107 c HA 0.729 5.297 4.570 -0.004 0.000 0.348 107 c C -1.870 172.204 174.090 -0.028 0.000 1.203 107 c CA -0.661 55.648 56.329 -0.032 0.000 1.911 107 c CB 1.184 43.669 42.510 -0.042 0.000 2.340 107 c HN 0.551 nan 8.230 nan 0.000 0.511 108 P HA 0.213 nan 4.420 nan 0.000 0.272 108 P C -0.432 176.854 177.300 -0.023 0.000 1.230 108 P CA -0.315 62.769 63.100 -0.027 0.000 0.788 108 P CB 0.357 32.035 31.700 -0.037 0.000 0.949 109 R N 0.897 121.393 120.500 -0.007 0.000 2.538 109 R HA 0.241 4.578 4.340 -0.004 0.000 0.282 109 R C 1.124 177.429 176.300 0.009 0.000 1.009 109 R CA 1.392 57.493 56.100 0.001 0.000 1.063 109 R CB -0.636 29.670 30.300 0.010 0.000 0.945 109 R HN 0.874 nan 8.270 nan 0.000 0.414 110 G N 3.019 111.825 108.800 0.010 0.000 2.176 110 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.253 110 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.253 110 G C 0.225 175.130 174.900 0.009 0.000 0.979 110 G CA 0.379 45.496 45.100 0.029 0.000 0.641 110 G HN 0.468 nan 8.290 nan 0.000 0.530 111 M N -0.016 119.555 119.600 -0.047 0.000 2.686 111 M HA 0.786 5.263 4.480 -0.004 0.000 0.262 111 M C 0.517 176.785 176.300 -0.053 0.000 1.139 111 M CA -0.827 54.414 55.300 -0.099 0.000 0.928 111 M CB 1.208 33.709 32.600 -0.166 0.000 1.482 111 M HN 0.680 nan 8.290 nan 0.000 0.545 112 V N -1.239 118.639 119.914 -0.059 0.000 2.733 112 V HA 0.426 4.543 4.120 -0.004 0.000 0.306 112 V C -0.455 175.615 176.094 -0.041 0.000 1.084 112 V CA -1.056 61.224 62.300 -0.035 0.000 0.905 112 V CB 1.760 33.573 31.823 -0.017 0.000 1.010 112 V HN 0.873 nan 8.190 nan 0.000 0.424 113 K N 3.250 123.630 120.400 -0.034 0.000 1.981 113 K HA 0.185 4.502 4.320 -0.004 0.000 0.220 113 K C 0.825 177.408 176.600 -0.028 0.000 1.176 113 K CA 0.125 56.391 56.287 -0.035 0.000 1.181 113 K CB 0.596 33.078 32.500 -0.029 0.000 1.218 113 K HN 0.782 nan 8.250 nan 0.000 0.260 114 V N 2.102 121.997 119.914 -0.032 0.000 3.026 114 V HA -0.085 4.032 4.120 -0.004 0.000 0.265 114 V C 0.861 176.943 176.094 -0.020 0.000 1.121 114 V CA 1.580 63.866 62.300 -0.022 0.000 1.142 114 V CB -0.017 31.792 31.823 -0.023 0.000 0.730 114 V HN 0.795 nan 8.190 nan 0.000 0.503 115 G N -1.699 107.085 108.800 -0.028 0.000 2.690 115 G HA2 0.542 4.499 3.960 -0.004 0.000 0.291 115 G HA3 0.542 4.499 3.960 -0.004 0.000 0.291 115 G C -2.112 172.769 174.900 -0.031 0.000 1.403 115 G CA -0.468 44.617 45.100 -0.024 0.000 0.864 115 G HN 0.052 nan 8.290 nan 0.000 0.480 116 D N -1.062 119.325 120.400 -0.021 0.000 2.340 116 D HA 0.456 5.094 4.640 -0.004 0.000 0.243 116 D C 0.069 176.346 176.300 -0.039 0.000 0.988 116 D CA -0.263 53.721 54.000 -0.026 0.000 0.959 116 D CB 2.008 42.801 40.800 -0.010 0.000 1.226 116 D HN 0.461 nan 8.370 nan 0.000 0.509 117 c N 1.640 120.210 118.600 -0.050 0.000 2.648 117 c HA 0.557 5.125 4.570 -0.004 0.000 0.419 117 c C 0.410 174.455 174.090 -0.075 0.000 1.352 117 c CA 0.238 56.524 56.329 -0.071 0.000 1.816 117 c CB -1.623 40.859 42.510 -0.047 0.000 2.598 117 c HN 0.574 nan 8.230 nan 0.000 0.598 118 T N 3.674 118.156 114.554 -0.119 0.000 2.883 118 T HA 0.527 4.874 4.350 -0.004 0.000 0.301 118 T C -2.156 172.230 174.700 -0.522 0.000 1.158 118 T CA -1.292 60.651 62.100 -0.262 0.000 1.007 118 T CB 1.870 70.716 68.868 -0.036 0.000 1.186 118 T HN 0.306 nan 8.240 nan 0.000 0.499 119 P HA -0.012 nan 4.420 nan 0.000 0.219 119 P C 0.437 177.169 177.300 -0.946 0.000 1.144 119 P CA 1.235 63.656 63.100 -1.132 0.000 0.806 119 P CB -0.009 30.821 31.700 -1.450 0.000 0.771 120 W N -1.662 119.695 121.300 0.096 0.000 2.653 120 W HA 0.508 5.165 4.660 -0.006 0.000 0.391 120 W C 0.174 176.734 176.519 0.069 0.000 0.962 120 W CA -0.375 57.030 57.345 0.100 0.000 1.900 120 W CB -0.085 29.408 29.460 0.056 0.000 1.176 120 W HN -0.086 nan 8.180 nan 0.000 0.582 121 S N 0.767 116.542 115.700 0.125 0.000 2.543 121 S HA 0.289 4.756 4.470 -0.004 0.000 0.274 121 S C -1.479 172.843 174.600 -0.463 0.000 1.149 121 S CA -0.359 57.775 58.200 -0.110 0.000 0.866 121 S CB 2.451 65.659 63.200 0.013 0.000 1.111 121 S HN -0.038 nan 8.310 nan 0.000 0.457 122 D N 1.690 121.546 120.400 -0.907 0.000 2.432 122 D HA 0.449 5.086 4.640 -0.004 0.000 0.258 122 D C 0.911 176.973 176.300 -0.397 0.000 1.146 122 D CA -0.700 52.706 54.000 -0.991 0.000 1.015 122 D CB 0.645 40.621 40.800 -1.372 0.000 1.107 122 D HN 0.804 nan 8.370 nan 0.000 0.529 123 I N -2.829 117.593 120.570 -0.247 0.000 3.161 123 I HA 0.430 4.597 4.170 -0.004 0.000 0.284 123 I C -0.110 175.928 176.117 -0.132 0.000 1.252 123 I CA -0.430 60.788 61.300 -0.137 0.000 1.374 123 I CB 0.164 38.112 38.000 -0.086 0.000 1.359 123 I HN 0.403 nan 8.210 nan 0.000 0.606 124 E N 4.913 125.060 120.200 -0.089 0.000 2.216 124 E HA 0.570 4.917 4.350 -0.004 0.000 0.260 124 E C -1.283 175.276 176.600 -0.068 0.000 0.880 124 E CA -0.756 55.597 56.400 -0.079 0.000 0.765 124 E CB 1.051 30.714 29.700 -0.061 0.000 1.174 124 E HN 0.812 nan 8.360 nan 0.000 0.417 125 c N 1.250 119.802 118.600 -0.080 0.000 2.401 125 c HA 1.008 5.576 4.570 -0.004 0.000 0.356 125 c C 0.528 174.546 174.090 -0.119 0.000 1.192 125 c CA -0.231 56.043 56.329 -0.092 0.000 2.028 125 c CB 0.710 43.158 42.510 -0.103 0.000 2.344 125 c HN 1.086 nan 8.230 nan 0.000 0.525 126 V N -1.552 118.275 119.914 -0.145 0.000 3.230 126 V HA 0.548 4.665 4.120 -0.004 0.000 0.302 126 V C -1.197 174.774 176.094 -0.204 0.000 1.421 126 V CA -0.925 61.271 62.300 -0.173 0.000 1.065 126 V CB 0.818 32.615 31.823 -0.044 0.000 1.097 126 V HN 0.944 nan 8.190 nan 0.000 0.460 127 H N 0.420 119.488 119.070 -0.003 0.000 2.505 127 H HA 0.583 5.136 4.556 -0.005 0.000 0.358 127 H C 0.125 175.452 175.328 -0.002 0.000 1.304 127 H CA -0.467 55.579 56.048 -0.002 0.000 1.393 127 H CB 0.571 30.332 29.762 -0.001 0.000 1.591 127 H HN 0.796 nan 8.280 nan 0.000 0.595 128 K N 1.656 122.132 120.400 0.128 0.000 2.262 128 K HA 0.153 4.470 4.320 -0.004 0.000 0.288 128 K C -0.621 176.007 176.600 0.046 0.000 1.090 128 K CA -0.426 55.897 56.287 0.061 0.000 0.918 128 K CB 0.541 33.068 32.500 0.044 0.000 1.139 128 K HN 0.404 nan 8.250 nan 0.000 0.462 129 E N 1.804 122.027 120.200 0.037 0.000 2.259 129 E HA 0.515 4.862 4.350 -0.004 0.000 0.257 129 E C -0.569 176.042 176.600 0.017 0.000 0.998 129 E CA -0.859 55.556 56.400 0.025 0.000 0.866 129 E CB 2.128 31.843 29.700 0.024 0.000 1.220 129 E HN 0.735 nan 8.360 nan 0.000 0.415 130 S N 0.000 115.707 115.700 0.012 0.000 2.498 130 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 130 S CA 0.000 58.206 58.200 0.009 0.000 1.107 130 S CB 0.000 63.205 63.200 0.009 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517