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 2h9g_1_R DATA FIRST_RESID 21 DATA SEQUENCE SSPSEGLcPP GHHISEDGRD cIScKYGQDY STHWNDLLFc LRcTRcDSGE DATA SEQUENCE VELSPcTTTR NTVcQcEEGT FREEDSPEMc RKcRTGcPRG MVKVGDcTPW DATA SEQUENCE SDIEcVHK 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 0.000 174.538 174.600 -0.104 0.000 1.055 21 S CA 0.000 58.112 58.200 -0.146 0.000 1.107 21 S CB 0.000 63.147 63.200 -0.089 0.000 0.593 22 S N 4.218 119.876 115.700 -0.070 0.000 2.481 22 S HA 0.482 5.015 4.470 0.105 0.000 0.276 22 S C -2.535 172.063 174.600 -0.004 0.000 1.247 22 S CA -0.595 57.587 58.200 -0.029 0.000 1.053 22 S CB 0.523 63.718 63.200 -0.008 0.000 0.925 22 S HN 0.208 nan 8.310 nan 0.000 0.491 23 P HA 0.224 nan 4.420 nan 0.000 0.272 23 P C -0.868 176.491 177.300 0.098 0.000 1.223 23 P CA -0.533 62.609 63.100 0.069 0.000 0.784 23 P CB 0.538 32.263 31.700 0.042 0.000 0.923 24 S N 0.246 116.050 115.700 0.173 0.000 2.498 24 S HA 0.328 4.861 4.470 0.105 0.000 0.317 24 S C -0.081 174.532 174.600 0.022 0.000 1.090 24 S CA -0.782 57.455 58.200 0.062 0.000 1.089 24 S CB 0.826 64.022 63.200 -0.008 0.000 0.997 24 S HN 0.541 nan 8.310 nan 0.000 0.470 25 E N 1.337 121.534 120.200 -0.003 0.000 2.722 25 E HA -0.281 4.132 4.350 0.105 0.000 0.265 25 E C 0.935 177.549 176.600 0.023 0.000 1.081 25 E CA 0.641 57.036 56.400 -0.009 0.000 0.781 25 E CB -1.963 27.708 29.700 -0.048 0.000 1.372 25 E HN 1.693 nan 8.360 nan 0.000 0.423 26 G N -0.416 108.411 108.800 0.045 0.000 2.159 26 G HA2 -0.314 3.710 3.960 0.105 0.000 0.256 26 G HA3 -0.314 3.710 3.960 0.105 0.000 0.256 26 G C 0.175 175.127 174.900 0.087 0.000 0.977 26 G CA 0.597 45.729 45.100 0.053 0.000 0.652 26 G HN 0.252 nan 8.290 nan 0.000 0.531 27 L N -0.290 121.025 121.223 0.153 0.000 2.346 27 L HA 0.666 5.069 4.340 0.105 0.000 0.274 27 L C 0.518 177.601 176.870 0.354 0.000 1.007 27 L CA -1.227 53.765 54.840 0.252 0.000 0.818 27 L CB 1.981 44.249 42.059 0.348 0.000 1.284 27 L HN 0.151 nan 8.230 nan 0.000 0.424 28 c N 1.952 120.636 118.600 0.140 0.000 2.358 28 c HA 0.580 5.213 4.570 0.105 0.000 0.354 28 c C -1.999 171.725 174.090 -0.611 0.000 1.183 28 c CA -1.163 55.090 56.329 -0.127 0.000 2.150 28 c CB 1.583 44.009 42.510 -0.141 0.000 2.361 28 c HN 0.501 nan 8.230 nan 0.000 0.535 29 P HA 0.267 nan 4.420 nan 0.000 0.274 29 P C -2.732 174.215 177.300 -0.588 0.000 1.256 29 P CA -1.333 60.906 63.100 -1.435 0.000 0.795 29 P CB -0.639 30.492 31.700 -0.948 0.000 1.038 30 P HA 0.059 nan 4.420 nan 0.000 0.266 30 P C 0.939 178.157 177.300 -0.138 0.000 1.195 30 P CA 1.387 64.365 63.100 -0.203 0.000 0.768 30 P CB -0.219 31.415 31.700 -0.109 0.000 0.838 31 G N 0.608 109.308 108.800 -0.167 0.000 2.157 31 G HA2 -0.165 3.858 3.960 0.105 0.000 0.248 31 G HA3 -0.165 3.858 3.960 0.105 0.000 0.248 31 G C 0.002 174.543 174.900 -0.599 0.000 0.979 31 G CA -0.287 44.616 45.100 -0.328 0.000 0.650 31 G HN 0.736 nan 8.290 nan 0.000 0.529 32 H N -0.825 118.165 119.070 -0.133 0.000 2.980 32 H HA 0.564 5.181 4.556 0.102 0.000 0.367 32 H C -0.088 175.165 175.328 -0.125 0.000 1.206 32 H CA -0.028 55.924 56.048 -0.161 0.000 1.126 32 H CB 1.776 31.399 29.762 -0.232 0.000 1.838 32 H HN 0.637 nan 8.280 nan 0.000 0.552 33 H N -0.539 118.528 119.070 -0.006 0.000 2.710 33 H HA 0.564 5.147 4.556 0.045 0.000 0.361 33 H C -0.679 174.608 175.328 -0.068 0.000 1.175 33 H CA -0.899 55.109 56.048 -0.067 0.000 1.206 33 H CB 1.644 31.346 29.762 -0.101 0.000 1.750 33 H HN 0.493 nan 8.280 nan 0.000 0.553 34 I N 1.677 122.262 120.570 0.024 0.000 2.612 34 I HA 0.229 4.462 4.170 0.105 0.000 0.295 34 I C 0.398 176.521 176.117 0.011 0.000 1.011 34 I CA -0.400 60.880 61.300 -0.033 0.000 1.326 34 I CB 1.016 39.013 38.000 -0.005 0.000 1.427 34 I HN 0.960 nan 8.210 nan 0.000 0.537 35 S N 4.652 120.322 115.700 -0.049 0.000 2.624 35 S HA 0.114 4.647 4.470 0.105 0.000 0.263 35 S C 1.019 175.603 174.600 -0.028 0.000 1.287 35 S CA -0.119 58.062 58.200 -0.032 0.000 0.990 35 S CB 1.078 64.249 63.200 -0.048 0.000 0.950 35 S HN 0.777 nan 8.310 nan 0.000 0.561 36 E N 0.563 120.742 120.200 -0.035 0.000 2.204 36 E HA -0.199 4.214 4.350 0.105 0.000 0.194 36 E C 0.487 177.078 176.600 -0.016 0.000 0.989 36 E CA 1.494 57.874 56.400 -0.032 0.000 0.824 36 E CB -0.514 29.167 29.700 -0.032 0.000 0.756 36 E HN 0.859 nan 8.360 nan 0.000 0.477 37 D N -0.331 120.060 120.400 -0.015 0.000 2.349 37 D HA 0.122 4.826 4.640 0.105 0.000 0.214 37 D C 1.302 177.596 176.300 -0.009 0.000 1.063 37 D CA 0.492 54.486 54.000 -0.010 0.000 0.847 37 D CB 0.324 41.118 40.800 -0.010 0.000 0.933 37 D HN 0.305 nan 8.370 nan 0.000 0.513 38 G N 0.850 109.643 108.800 -0.012 0.000 2.155 38 G HA2 -0.380 3.644 3.960 0.105 0.000 0.257 38 G HA3 -0.380 3.644 3.960 0.105 0.000 0.257 38 G C 1.079 175.972 174.900 -0.011 0.000 0.983 38 G CA 0.337 45.432 45.100 -0.008 0.000 0.676 38 G HN 0.459 nan 8.290 nan 0.000 0.528 39 R N -0.314 120.175 120.500 -0.019 0.000 2.437 39 R HA 0.220 4.623 4.340 0.105 0.000 0.257 39 R C -0.389 175.890 176.300 -0.035 0.000 0.927 39 R CA 0.082 56.169 56.100 -0.021 0.000 1.078 39 R CB 0.613 30.903 30.300 -0.017 0.000 1.161 39 R HN 0.351 nan 8.270 nan 0.000 0.529 40 D N -0.574 119.796 120.400 -0.051 0.000 2.671 40 D HA 0.244 4.947 4.640 0.105 0.000 0.232 40 D C -1.023 175.207 176.300 -0.116 0.000 1.114 40 D CA -0.387 53.568 54.000 -0.076 0.000 0.858 40 D CB 2.721 43.477 40.800 -0.072 0.000 1.544 40 D HN -0.040 nan 8.370 nan 0.000 0.471 41 c N 2.096 120.605 118.600 -0.152 0.000 2.281 41 c HA 0.541 5.175 4.570 0.105 0.000 0.323 41 c C 0.294 174.253 174.090 -0.219 0.000 1.270 41 c CA -0.560 55.638 56.329 -0.218 0.000 1.559 41 c CB -0.738 41.597 42.510 -0.291 0.000 2.239 41 c HN 0.371 nan 8.230 nan 0.000 0.488 42 I N 2.736 123.116 120.570 -0.317 0.000 2.377 42 I HA 0.279 4.513 4.170 0.105 0.000 0.293 42 I C 0.583 176.605 176.117 -0.158 0.000 0.987 42 I CA 0.196 61.315 61.300 -0.301 0.000 1.185 42 I CB 1.576 39.258 38.000 -0.530 0.000 1.341 42 I HN 0.582 nan 8.210 nan 0.000 0.455 43 S N 5.061 120.782 115.700 0.035 0.000 2.533 43 S HA 0.156 4.689 4.470 0.105 0.000 0.282 43 S C 0.222 174.807 174.600 -0.026 0.000 1.304 43 S CA -0.687 57.493 58.200 -0.032 0.000 1.063 43 S CB 0.082 63.275 63.200 -0.013 0.000 0.881 43 S HN 0.686 nan 8.310 nan 0.000 0.493 44 c N 4.584 123.146 118.600 -0.063 0.000 2.741 44 c HA 0.168 4.802 4.570 0.105 0.000 0.403 44 c C 0.937 175.050 174.090 0.039 0.000 1.282 44 c CA -0.264 56.079 56.329 0.024 0.000 2.053 44 c CB -0.572 41.926 42.510 -0.020 0.000 2.731 44 c HN 0.871 nan 8.230 nan 0.000 0.680 45 K N 1.435 121.873 120.400 0.065 0.000 2.267 45 K HA 0.180 4.563 4.320 0.105 0.000 0.282 45 K C -0.526 176.139 176.600 0.108 0.000 1.078 45 K CA -0.279 56.059 56.287 0.085 0.000 0.903 45 K CB 0.152 32.696 32.500 0.074 0.000 1.111 45 K HN 0.631 nan 8.250 nan 0.000 0.475 46 Y N 3.248 123.552 120.300 0.006 0.000 2.717 46 Y HA 0.042 4.649 4.550 0.095 0.000 0.330 46 Y C 1.337 177.247 175.900 0.017 0.000 1.217 46 Y CA 2.047 60.152 58.100 0.008 0.000 1.506 46 Y CB 0.597 39.055 38.460 -0.004 0.000 1.268 46 Y HN 0.974 nan 8.280 nan 0.000 0.561 47 G N 3.780 112.532 108.800 -0.079 0.000 2.184 47 G HA2 -0.366 3.657 3.960 0.105 0.000 0.264 47 G HA3 -0.366 3.657 3.960 0.105 0.000 0.264 47 G C 0.756 175.669 174.900 0.022 0.000 0.975 47 G CA 0.852 45.954 45.100 0.002 0.000 0.642 47 G HN 0.703 nan 8.290 nan 0.000 0.536 48 Q N -0.162 119.657 119.800 0.031 0.000 2.527 48 Q HA 0.324 4.727 4.340 0.105 0.000 0.252 48 Q C 0.365 176.395 176.000 0.050 0.000 0.827 48 Q CA 1.169 56.996 55.803 0.041 0.000 0.979 48 Q CB 0.849 29.614 28.738 0.046 0.000 1.248 48 Q HN 0.652 nan 8.270 nan 0.000 0.578 49 D N -1.134 119.299 120.400 0.054 0.000 2.643 49 D HA 0.391 5.094 4.640 0.105 0.000 0.283 49 D C -1.131 175.226 176.300 0.095 0.000 1.242 49 D CA -0.659 53.375 54.000 0.057 0.000 0.863 49 D CB 0.754 41.540 40.800 -0.023 0.000 1.382 49 D HN 0.191 nan 8.370 nan 0.000 0.444 50 Y N -2.381 117.896 120.300 -0.039 0.000 2.624 50 Y HA 0.738 5.357 4.550 0.115 0.000 0.334 50 Y C -1.705 174.181 175.900 -0.024 0.000 1.155 50 Y CA -1.074 56.992 58.100 -0.056 0.000 1.046 50 Y CB 1.524 39.941 38.460 -0.072 0.000 1.316 50 Y HN 0.653 nan 8.280 nan 0.000 0.457 51 S N -0.432 115.302 115.700 0.056 0.000 2.540 51 S HA 0.450 4.983 4.470 0.105 0.000 0.275 51 S C -0.096 174.600 174.600 0.160 0.000 1.123 51 S CA -0.178 58.048 58.200 0.044 0.000 0.907 51 S CB 1.494 64.646 63.200 -0.081 0.000 1.081 51 S HN 1.318 nan 8.310 nan 0.000 0.476 52 T N -2.319 112.390 114.554 0.260 0.000 3.040 52 T HA 0.236 4.650 4.350 0.105 0.000 0.250 52 T C 0.524 175.368 174.700 0.240 0.000 1.058 52 T CA 0.417 62.658 62.100 0.235 0.000 0.988 52 T CB -0.525 68.491 68.868 0.246 0.000 0.993 52 T HN 0.982 nan 8.240 nan 0.000 0.519 53 H N -2.094 117.010 119.070 0.056 0.000 2.960 53 H HA 0.318 4.940 4.556 0.109 0.000 0.323 53 H C -1.782 173.583 175.328 0.061 0.000 1.326 53 H CA -1.721 54.380 56.048 0.089 0.000 1.124 53 H CB -0.069 29.774 29.762 0.135 0.000 1.853 53 H HN 0.166 nan 8.280 nan 0.000 0.536 54 W N 2.468 123.760 121.300 -0.013 0.000 2.529 54 W HA 0.222 4.952 4.660 0.118 0.000 0.319 54 W C 0.328 176.749 176.519 -0.164 0.000 1.362 54 W CA 0.511 57.816 57.345 -0.067 0.000 1.348 54 W CB 0.050 29.527 29.460 0.028 0.000 1.403 54 W HN 0.686 nan 8.180 nan 0.000 0.519 55 N N 0.690 119.346 118.700 -0.074 0.000 2.405 55 N HA 0.469 5.272 4.740 0.105 0.000 0.285 55 N C -0.617 174.899 175.510 0.011 0.000 1.262 55 N CA -0.977 52.008 53.050 -0.108 0.000 0.773 55 N CB 1.993 40.275 38.487 -0.343 0.000 1.490 55 N HN 0.202 nan 8.380 nan 0.000 0.486 56 D N 0.007 120.429 120.400 0.038 0.000 2.538 56 D HA 0.164 4.867 4.640 0.105 0.000 0.231 56 D C -0.313 176.009 176.300 0.036 0.000 1.229 56 D CA -0.373 53.652 54.000 0.042 0.000 0.828 56 D CB 0.039 40.871 40.800 0.054 0.000 1.035 56 D HN 0.358 nan 8.370 nan 0.000 0.495 57 L N 0.653 121.894 121.223 0.030 0.000 2.456 57 L HA 0.140 4.543 4.340 0.105 0.000 0.272 57 L C 1.340 178.224 176.870 0.022 0.000 1.189 57 L CA -0.209 54.656 54.840 0.041 0.000 0.846 57 L CB 1.155 43.239 42.059 0.041 0.000 1.111 57 L HN 0.102 nan 8.230 nan 0.000 0.475 58 L N 2.612 123.818 121.223 -0.029 0.000 2.558 58 L HA 0.129 4.532 4.340 0.105 0.000 0.225 58 L C -0.241 176.151 176.870 -0.797 0.000 1.128 58 L CA 0.510 55.190 54.840 -0.267 0.000 0.868 58 L CB -0.095 41.778 42.059 -0.310 0.000 1.006 58 L HN 0.363 nan 8.230 nan 0.000 0.454 59 F N -2.127 117.687 119.950 -0.226 0.000 2.588 59 F HA 0.360 4.916 4.527 0.049 0.000 0.310 59 F C 0.220 175.884 175.800 -0.226 0.000 1.082 59 F CA -1.079 56.703 58.000 -0.363 0.000 0.929 59 F CB 0.927 39.786 39.000 -0.236 0.000 1.254 59 F HN -0.304 nan 8.300 nan 0.000 0.455 60 c N 2.425 120.995 118.600 -0.051 0.000 2.580 60 c HA 0.491 5.124 4.570 0.105 0.000 0.371 60 c C 0.371 174.363 174.090 -0.164 0.000 1.308 60 c CA -0.834 55.447 56.329 -0.081 0.000 2.428 60 c CB 0.201 42.683 42.510 -0.047 0.000 2.529 60 c HN 0.517 nan 8.230 nan 0.000 0.657 61 L N 2.466 123.447 121.223 -0.404 0.000 2.350 61 L HA 0.377 4.780 4.340 0.105 0.000 0.275 61 L C 0.767 177.373 176.870 -0.441 0.000 1.099 61 L CA -0.349 54.185 54.840 -0.511 0.000 0.808 61 L CB 0.171 41.740 42.059 -0.817 0.000 1.149 61 L HN 0.573 nan 8.230 nan 0.000 0.442 62 R N 1.123 121.526 120.500 -0.161 0.000 2.401 62 R HA 0.133 4.536 4.340 0.105 0.000 0.299 62 R C -0.708 175.707 176.300 0.191 0.000 1.064 62 R CA -0.283 55.817 56.100 -0.001 0.000 1.000 62 R CB 0.475 30.771 30.300 -0.007 0.000 0.973 62 R HN 0.667 nan 8.270 nan 0.000 0.438 63 c N 2.769 121.509 118.600 0.233 0.000 2.642 63 c HA 0.052 4.685 4.570 0.105 0.000 0.420 63 c C 0.989 175.139 174.090 0.099 0.000 1.349 63 c CA -0.167 56.293 56.329 0.217 0.000 1.821 63 c CB -0.082 42.485 42.510 0.095 0.000 2.637 63 c HN 0.591 nan 8.230 nan 0.000 0.605 64 T N 5.016 119.601 114.554 0.052 0.000 2.851 64 T HA 0.196 4.610 4.350 0.105 0.000 0.298 64 T C 0.362 175.058 174.700 -0.007 0.000 0.977 64 T CA -0.206 61.904 62.100 0.017 0.000 1.126 64 T CB 0.219 69.085 68.868 -0.004 0.000 0.916 64 T HN 0.458 nan 8.240 nan 0.000 0.529 65 R N 1.750 122.247 120.500 -0.005 0.000 2.265 65 R HA 0.285 4.688 4.340 0.105 0.000 0.319 65 R C -0.516 175.773 176.300 -0.019 0.000 1.006 65 R CA -0.720 55.373 56.100 -0.012 0.000 0.880 65 R CB 0.625 30.920 30.300 -0.007 0.000 1.077 65 R HN 0.680 nan 8.270 nan 0.000 0.454 66 c N 3.872 122.457 118.600 -0.026 0.000 2.345 66 c HA 0.111 4.744 4.570 0.105 0.000 0.349 66 c C 1.292 175.367 174.090 -0.025 0.000 1.130 66 c CA -0.876 55.435 56.329 -0.030 0.000 1.574 66 c CB -1.002 41.486 42.510 -0.037 0.000 2.108 66 c HN 0.677 nan 8.230 nan 0.000 0.516 67 D N 1.453 121.839 120.400 -0.023 0.000 2.083 67 D HA -0.061 4.642 4.640 0.105 0.000 0.225 67 D C 2.006 178.294 176.300 -0.020 0.000 0.974 67 D CA 1.324 55.313 54.000 -0.019 0.000 0.906 67 D CB -0.077 40.713 40.800 -0.017 0.000 1.028 67 D HN 0.553 nan 8.370 nan 0.000 0.446 68 S N -1.585 114.102 115.700 -0.021 0.000 2.891 68 S HA 0.176 4.709 4.470 0.105 0.000 0.247 68 S C 1.875 176.460 174.600 -0.024 0.000 1.063 68 S CA 0.595 58.783 58.200 -0.021 0.000 0.857 68 S CB -0.149 63.041 63.200 -0.018 0.000 0.800 68 S HN 0.237 nan 8.310 nan 0.000 0.540 69 G N 0.975 109.758 108.800 -0.028 0.000 2.534 69 G HA2 0.120 4.144 3.960 0.105 0.000 0.217 69 G HA3 0.120 4.144 3.960 0.105 0.000 0.217 69 G C -0.119 174.757 174.900 -0.039 0.000 1.128 69 G CA 0.429 45.510 45.100 -0.033 0.000 0.784 69 G HN 0.589 nan 8.290 nan 0.000 0.542 70 E N -0.621 119.555 120.200 -0.040 0.000 2.266 70 E HA 0.521 4.934 4.350 0.105 0.000 0.268 70 E C -0.444 176.129 176.600 -0.046 0.000 0.879 70 E CA -0.978 55.393 56.400 -0.048 0.000 0.762 70 E CB 2.420 32.090 29.700 -0.050 0.000 1.199 70 E HN 0.117 nan 8.360 nan 0.000 0.422 71 V N -1.427 118.454 119.914 -0.054 0.000 2.850 71 V HA 0.488 4.671 4.120 0.105 0.000 0.315 71 V C 0.139 176.200 176.094 -0.055 0.000 1.064 71 V CA -1.045 61.225 62.300 -0.050 0.000 0.979 71 V CB 1.731 33.524 31.823 -0.051 0.000 1.039 71 V HN 0.792 nan 8.190 nan 0.000 0.452 72 E N 1.081 121.253 120.200 -0.045 0.000 2.299 72 E HA 0.173 4.586 4.350 0.105 0.000 0.272 72 E C 0.258 176.828 176.600 -0.049 0.000 1.043 72 E CA -0.358 56.015 56.400 -0.045 0.000 0.895 72 E CB 1.392 31.072 29.700 -0.034 0.000 1.011 72 E HN 0.776 nan 8.360 nan 0.000 0.432 73 L N 4.285 125.475 121.223 -0.055 0.000 2.145 73 L HA 0.100 4.504 4.340 0.105 0.000 0.201 73 L C 0.335 177.186 176.870 -0.031 0.000 1.075 73 L CA 1.052 55.861 54.840 -0.052 0.000 0.773 73 L CB 0.225 42.248 42.059 -0.059 0.000 0.936 73 L HN 0.517 nan 8.230 nan 0.000 0.451 74 S N -0.903 114.776 115.700 -0.036 0.000 2.548 74 S HA 0.692 5.225 4.470 0.105 0.000 0.276 74 S C -2.953 171.618 174.600 -0.048 0.000 1.129 74 S CA -1.383 56.798 58.200 -0.031 0.000 0.931 74 S CB 1.652 64.835 63.200 -0.027 0.000 1.068 74 S HN -0.076 nan 8.310 nan 0.000 0.480 75 P HA 0.278 nan 4.420 nan 0.000 0.274 75 P C -0.183 177.045 177.300 -0.120 0.000 1.237 75 P CA -0.646 62.420 63.100 -0.056 0.000 0.793 75 P CB 0.342 32.036 31.700 -0.011 0.000 0.977 76 c N 2.291 120.800 118.600 -0.152 0.000 2.632 76 c HA 0.393 5.026 4.570 0.105 0.000 0.415 76 c C 1.086 174.927 174.090 -0.415 0.000 1.332 76 c CA 0.518 56.709 56.329 -0.230 0.000 1.874 76 c CB -1.570 40.843 42.510 -0.162 0.000 2.596 76 c HN 0.773 nan 8.230 nan 0.000 0.590 77 T N 1.209 115.502 114.554 -0.435 0.000 2.844 77 T HA 0.404 4.817 4.350 0.105 0.000 0.274 77 T C 1.207 175.676 174.700 -0.385 0.000 0.991 77 T CA 0.297 61.976 62.100 -0.701 0.000 0.983 77 T CB 0.909 69.570 68.868 -0.345 0.000 1.310 77 T HN 0.702 nan 8.240 nan 0.000 0.596 78 T N -1.799 112.600 114.554 -0.257 0.000 2.915 78 T HA -0.043 4.370 4.350 0.105 0.000 0.269 78 T C 1.734 176.424 174.700 -0.017 0.000 1.071 78 T CA 1.529 63.580 62.100 -0.082 0.000 1.132 78 T CB -1.101 67.726 68.868 -0.068 0.000 0.878 78 T HN 0.898 nan 8.240 nan 0.000 0.479 79 T N -1.899 112.637 114.554 -0.030 0.000 3.054 79 T HA 0.358 4.771 4.350 0.105 0.000 0.255 79 T C 0.492 175.196 174.700 0.006 0.000 1.035 79 T CA -0.718 61.389 62.100 0.011 0.000 0.941 79 T CB 0.098 68.963 68.868 -0.004 0.000 1.026 79 T HN 0.375 nan 8.240 nan 0.000 0.533 80 R N 1.095 121.543 120.500 -0.086 0.000 2.510 80 R HA 0.412 4.815 4.340 0.105 0.000 0.287 80 R C -1.417 174.629 176.300 -0.423 0.000 1.084 80 R CA -0.632 55.347 56.100 -0.202 0.000 0.934 80 R CB 1.128 31.348 30.300 -0.133 0.000 1.201 80 R HN 0.117 nan 8.270 nan 0.000 0.431 81 N N 1.254 119.505 118.700 -0.747 0.000 2.453 81 N HA -0.038 4.766 4.740 0.105 0.000 0.253 81 N C -0.484 174.801 175.510 -0.375 0.000 1.252 81 N CA 0.516 53.062 53.050 -0.841 0.000 0.917 81 N CB 1.232 39.164 38.487 -0.925 0.000 1.117 81 N HN 0.552 nan 8.380 nan 0.000 0.442 82 T N 0.788 115.183 114.554 -0.266 0.000 2.932 82 T HA 0.225 4.638 4.350 0.105 0.000 0.312 82 T C -0.333 174.290 174.700 -0.129 0.000 1.071 82 T CA -0.390 61.616 62.100 -0.157 0.000 1.128 82 T CB 0.002 68.807 68.868 -0.105 0.000 0.984 82 T HN 0.138 nan 8.240 nan 0.000 0.549 83 V N 4.810 124.668 119.914 -0.093 0.000 2.495 83 V HA 0.423 4.606 4.120 0.105 0.000 0.298 83 V C 0.322 176.379 176.094 -0.062 0.000 1.031 83 V CA -0.938 61.319 62.300 -0.071 0.000 0.871 83 V CB 1.176 32.967 31.823 -0.053 0.000 0.988 83 V HN 1.142 nan 8.190 nan 0.000 0.432 84 c N 4.395 122.959 118.600 -0.060 0.000 2.358 84 c HA 0.810 5.443 4.570 0.105 0.000 0.354 84 c C 0.046 174.090 174.090 -0.077 0.000 1.183 84 c CA -0.674 55.617 56.329 -0.063 0.000 2.150 84 c CB 1.159 43.635 42.510 -0.057 0.000 2.361 84 c HN 0.999 nan 8.230 nan 0.000 0.535 85 Q N 0.261 120.004 119.800 -0.096 0.000 2.421 85 Q HA 0.602 5.005 4.340 0.105 0.000 0.280 85 Q C -1.373 174.559 176.000 -0.114 0.000 1.085 85 Q CA -0.554 55.170 55.803 -0.131 0.000 0.807 85 Q CB 0.791 29.403 28.738 -0.209 0.000 1.405 85 Q HN 0.702 nan 8.270 nan 0.000 0.419 86 c N 1.446 119.978 118.600 -0.113 0.000 2.676 86 c HA 0.169 4.802 4.570 0.105 0.000 0.416 86 c C 0.768 174.809 174.090 -0.083 0.000 1.299 86 c CA -0.119 56.159 56.329 -0.085 0.000 2.048 86 c CB -0.213 42.252 42.510 -0.074 0.000 2.713 86 c HN 0.912 nan 8.230 nan 0.000 0.624 87 E N 0.945 121.110 120.200 -0.059 0.000 2.422 87 E HA 0.029 4.442 4.350 0.105 0.000 0.260 87 E C -0.003 176.574 176.600 -0.039 0.000 1.108 87 E CA -0.106 56.264 56.400 -0.050 0.000 0.943 87 E CB 0.485 30.164 29.700 -0.035 0.000 0.961 87 E HN 0.636 nan 8.360 nan 0.000 0.443 88 E N 0.342 120.520 120.200 -0.037 0.000 2.529 88 E HA 0.034 4.448 4.350 0.105 0.000 0.259 88 E C 0.572 177.172 176.600 0.000 0.000 0.966 88 E CA 0.839 57.227 56.400 -0.021 0.000 0.937 88 E CB 0.353 30.041 29.700 -0.020 0.000 0.923 88 E HN 0.822 nan 8.360 nan 0.000 0.468 89 G N 2.827 111.639 108.800 0.021 0.000 2.307 89 G HA2 -0.242 3.782 3.960 0.105 0.000 0.210 89 G HA3 -0.242 3.782 3.960 0.105 0.000 0.210 89 G C 0.355 175.304 174.900 0.080 0.000 1.005 89 G CA 0.054 45.176 45.100 0.037 0.000 0.634 89 G HN 0.696 nan 8.290 nan 0.000 0.496 90 T N -0.610 113.993 114.554 0.082 0.000 2.924 90 T HA 0.822 5.235 4.350 0.105 0.000 0.291 90 T C -0.546 174.267 174.700 0.189 0.000 1.045 90 T CA -0.246 61.927 62.100 0.122 0.000 1.015 90 T CB 2.562 71.439 68.868 0.016 0.000 1.103 90 T HN 1.618 nan 8.240 nan 0.000 0.496 91 F N -1.055 118.880 119.950 -0.024 0.000 2.626 91 F HA 0.872 5.463 4.527 0.106 0.000 0.311 91 F C -0.873 174.922 175.800 -0.009 0.000 1.088 91 F CA -1.462 56.527 58.000 -0.019 0.000 0.949 91 F CB 1.909 40.915 39.000 0.011 0.000 1.322 91 F HN 0.956 nan 8.300 nan 0.000 0.461 92 R N 2.160 122.643 120.500 -0.028 0.000 2.548 92 R HA 0.355 4.758 4.340 0.105 0.000 0.280 92 R C -1.131 175.240 176.300 0.119 0.000 1.061 92 R CA -0.512 55.535 56.100 -0.089 0.000 0.915 92 R CB 2.082 32.327 30.300 -0.091 0.000 1.210 92 R HN 0.962 nan 8.270 nan 0.000 0.442 93 E N 2.733 123.015 120.200 0.137 0.000 2.585 93 E HA -0.026 4.387 4.350 0.105 0.000 0.256 93 E C 0.469 177.165 176.600 0.160 0.000 1.383 93 E CA -0.597 55.917 56.400 0.190 0.000 1.029 93 E CB 0.612 30.406 29.700 0.156 0.000 1.044 93 E HN 0.606 nan 8.360 nan 0.000 0.595 94 E N 1.221 121.515 120.200 0.156 0.000 2.007 94 E HA -0.244 4.169 4.350 0.105 0.000 0.203 94 E C 0.905 177.562 176.600 0.096 0.000 1.020 94 E CA 1.681 58.164 56.400 0.140 0.000 0.845 94 E CB -0.319 29.433 29.700 0.086 0.000 0.779 94 E HN 0.473 nan 8.360 nan 0.000 0.466 95 D N 0.462 120.900 120.400 0.064 0.000 2.491 95 D HA 0.045 4.748 4.640 0.105 0.000 0.228 95 D C -0.627 175.692 176.300 0.032 0.000 1.183 95 D CA -0.053 53.972 54.000 0.043 0.000 0.827 95 D CB 0.244 41.063 40.800 0.032 0.000 0.989 95 D HN -0.070 nan 8.370 nan 0.000 0.494 96 S N 0.771 116.493 115.700 0.037 0.000 2.498 96 S HA 0.122 4.655 4.470 0.105 0.000 0.281 96 S C -1.389 173.212 174.600 0.000 0.000 1.265 96 S CA -1.070 57.142 58.200 0.019 0.000 1.071 96 S CB 0.842 64.054 63.200 0.020 0.000 0.894 96 S HN 0.150 nan 8.310 nan 0.000 0.491 97 P HA 0.146 nan 4.420 nan 0.000 0.249 97 P C 0.139 177.424 177.300 -0.025 0.000 1.229 97 P CA 0.012 63.104 63.100 -0.012 0.000 0.788 97 P CB 0.098 31.795 31.700 -0.006 0.000 1.072 98 E N 0.191 120.371 120.200 -0.035 0.000 2.392 98 E HA 0.174 4.587 4.350 0.105 0.000 0.256 98 E C 0.342 176.897 176.600 -0.075 0.000 1.145 98 E CA -0.139 56.229 56.400 -0.053 0.000 0.929 98 E CB 0.272 29.934 29.700 -0.064 0.000 0.998 98 E HN -0.055 nan 8.360 nan 0.000 0.442 99 M N 1.197 120.750 119.600 -0.080 0.000 2.198 99 M HA 0.105 4.648 4.480 0.105 0.000 0.315 99 M C -0.218 175.996 176.300 -0.142 0.000 1.134 99 M CA -0.395 54.851 55.300 -0.090 0.000 1.171 99 M CB 0.858 33.416 32.600 -0.070 0.000 1.413 99 M HN 0.529 nan 8.290 nan 0.000 0.467 100 c N 3.820 122.335 118.600 -0.141 0.000 2.394 100 c HA 0.417 5.050 4.570 0.105 0.000 0.362 100 c C 0.352 174.322 174.090 -0.200 0.000 1.268 100 c CA -0.506 55.703 56.329 -0.199 0.000 1.828 100 c CB -0.788 41.637 42.510 -0.142 0.000 2.442 100 c HN 0.775 nan 8.230 nan 0.000 0.549 101 R N 3.875 124.179 120.500 -0.326 0.000 2.856 101 R HA 0.586 4.990 4.340 0.105 0.000 0.258 101 R C -0.901 175.349 176.300 -0.084 0.000 1.066 101 R CA -0.944 55.032 56.100 -0.207 0.000 1.045 101 R CB 0.843 31.015 30.300 -0.213 0.000 1.178 101 R HN 0.500 nan 8.270 nan 0.000 0.499 102 K N 0.483 120.916 120.400 0.055 0.000 2.298 102 K HA 0.149 4.532 4.320 0.105 0.000 0.280 102 K C -0.848 175.927 176.600 0.293 0.000 1.032 102 K CA -0.256 56.116 56.287 0.141 0.000 0.958 102 K CB 0.654 33.200 32.500 0.078 0.000 0.978 102 K HN 0.628 nan 8.250 nan 0.000 0.472 103 c N 4.531 123.292 118.600 0.268 0.000 2.637 103 c HA 0.264 4.898 4.570 0.105 0.000 0.418 103 c C 0.287 174.410 174.090 0.055 0.000 1.319 103 c CA -0.452 55.956 56.329 0.133 0.000 1.949 103 c CB -0.483 42.050 42.510 0.038 0.000 2.639 103 c HN 0.808 nan 8.230 nan 0.000 0.594 104 R N 1.634 122.136 120.500 0.003 0.000 2.643 104 R HA 0.196 4.600 4.340 0.105 0.000 0.270 104 R C 1.426 177.714 176.300 -0.019 0.000 1.061 104 R CA 0.453 56.550 56.100 -0.005 0.000 1.107 104 R CB 0.332 30.619 30.300 -0.022 0.000 0.999 104 R HN 0.912 nan 8.270 nan 0.000 0.460 105 T N -1.960 112.588 114.554 -0.010 0.000 3.040 105 T HA 0.221 4.635 4.350 0.105 0.000 0.252 105 T C 0.886 175.575 174.700 -0.018 0.000 1.064 105 T CA 0.223 62.316 62.100 -0.012 0.000 1.110 105 T CB 0.524 69.389 68.868 -0.004 0.000 0.921 105 T HN 0.619 nan 8.240 nan 0.000 0.480 106 G N -0.421 108.367 108.800 -0.020 0.000 2.690 106 G HA2 0.510 4.533 3.960 0.105 0.000 0.293 106 G HA3 0.510 4.533 3.960 0.105 0.000 0.293 106 G C -0.812 174.069 174.900 -0.032 0.000 1.399 106 G CA -0.794 44.291 45.100 -0.026 0.000 0.890 106 G HN 0.363 nan 8.290 nan 0.000 0.485 107 c N 0.975 119.551 118.600 -0.040 0.000 2.656 107 c HA 0.442 5.075 4.570 0.105 0.000 0.391 107 c C -1.115 172.944 174.090 -0.052 0.000 1.300 107 c CA -0.508 55.790 56.329 -0.052 0.000 2.302 107 c CB 0.277 42.748 42.510 -0.066 0.000 2.655 107 c HN 0.610 nan 8.230 nan 0.000 0.656 108 P HA 0.123 nan 4.420 nan 0.000 0.272 108 P C -0.281 176.980 177.300 -0.066 0.000 1.254 108 P CA -0.377 62.690 63.100 -0.056 0.000 0.795 108 P CB 0.322 31.986 31.700 -0.059 0.000 1.022 109 R N 0.791 121.263 120.500 -0.047 0.000 2.357 109 R HA 0.343 4.746 4.340 0.105 0.000 0.330 109 R C 0.433 176.703 176.300 -0.050 0.000 1.102 109 R CA 0.859 56.937 56.100 -0.038 0.000 0.974 109 R CB -1.313 28.976 30.300 -0.018 0.000 1.002 109 R HN 0.844 nan 8.270 nan 0.000 0.463 110 G N 3.801 112.564 108.800 -0.062 0.000 2.181 110 G HA2 -0.172 3.851 3.960 0.105 0.000 0.152 110 G HA3 -0.172 3.851 3.960 0.105 0.000 0.152 110 G C -0.361 174.444 174.900 -0.158 0.000 1.026 110 G CA -0.365 44.695 45.100 -0.067 0.000 0.699 110 G HN 0.527 nan 8.290 nan 0.000 0.497 111 M N -0.966 118.544 119.600 -0.149 0.000 2.683 111 M HA 0.725 5.268 4.480 0.105 0.000 0.274 111 M C -0.842 175.405 176.300 -0.088 0.000 1.272 111 M CA -1.058 54.139 55.300 -0.171 0.000 0.833 111 M CB 2.657 35.112 32.600 -0.241 0.000 1.708 111 M HN 0.234 nan 8.290 nan 0.000 0.463 112 V N 0.995 120.869 119.914 -0.068 0.000 3.001 112 V HA 0.527 4.710 4.120 0.105 0.000 0.314 112 V C -1.181 174.890 176.094 -0.039 0.000 1.099 112 V CA -0.722 61.553 62.300 -0.042 0.000 0.989 112 V CB 2.517 34.325 31.823 -0.025 0.000 1.040 112 V HN 0.793 nan 8.190 nan 0.000 0.434 113 K N 2.647 123.028 120.400 -0.032 0.000 2.276 113 K HA 0.505 4.889 4.320 0.105 0.000 0.283 113 K C -0.160 176.426 176.600 -0.024 0.000 1.044 113 K CA -0.012 56.257 56.287 -0.031 0.000 0.944 113 K CB 1.286 33.769 32.500 -0.028 0.000 1.012 113 K HN 0.706 nan 8.250 nan 0.000 0.472 114 V N 0.298 120.197 119.914 -0.024 0.000 2.925 114 V HA 0.551 4.735 4.120 0.105 0.000 0.361 114 V C -0.160 175.922 176.094 -0.020 0.000 1.361 114 V CA -0.060 62.229 62.300 -0.018 0.000 1.184 114 V CB 0.480 32.294 31.823 -0.014 0.000 1.245 114 V HN 0.781 nan 8.190 nan 0.000 0.575 115 G N -0.548 108.238 108.800 -0.023 0.000 2.318 115 G HA2 0.316 4.339 3.960 0.105 0.000 0.306 115 G HA3 0.316 4.339 3.960 0.105 0.000 0.306 115 G C -1.902 172.981 174.900 -0.029 0.000 1.696 115 G CA -0.486 44.600 45.100 -0.024 0.000 0.905 115 G HN 0.135 nan 8.290 nan 0.000 0.700 116 D N -0.116 120.275 120.400 -0.015 0.000 2.388 116 D HA 0.471 5.174 4.640 0.105 0.000 0.254 116 D C 0.344 176.632 176.300 -0.020 0.000 1.111 116 D CA -0.112 53.880 54.000 -0.015 0.000 0.993 116 D CB 1.997 42.799 40.800 0.003 0.000 1.118 116 D HN 0.516 nan 8.370 nan 0.000 0.502 117 c N 1.775 120.357 118.600 -0.029 0.000 2.452 117 c HA 0.672 5.305 4.570 0.105 0.000 0.379 117 c C 0.497 174.598 174.090 0.018 0.000 1.275 117 c CA -0.065 56.239 56.329 -0.043 0.000 2.056 117 c CB -0.732 41.741 42.510 -0.061 0.000 2.506 117 c HN 0.608 nan 8.230 nan 0.000 0.560 118 T N 3.074 117.662 114.554 0.056 0.000 2.831 118 T HA 0.596 5.010 4.350 0.105 0.000 0.287 118 T C -2.039 172.689 174.700 0.046 0.000 1.070 118 T CA -1.156 60.992 62.100 0.081 0.000 1.010 118 T CB 1.328 70.349 68.868 0.255 0.000 1.264 118 T HN 0.351 nan 8.240 nan 0.000 0.532 119 P HA -0.118 nan 4.420 nan 0.000 0.218 119 P C 0.945 178.190 177.300 -0.091 0.000 1.146 119 P CA 1.354 64.335 63.100 -0.199 0.000 0.820 119 P CB -0.059 31.334 31.700 -0.513 0.000 0.778 120 W N 0.687 122.045 121.300 0.096 0.000 2.494 120 W HA 0.098 4.822 4.660 0.105 0.000 0.286 120 W C 1.419 178.032 176.519 0.157 0.000 1.218 120 W CA 1.138 58.543 57.345 0.099 0.000 1.313 120 W CB -0.550 28.941 29.460 0.051 0.000 1.105 120 W HN 0.069 nan 8.180 nan 0.000 0.561 121 S N -0.994 114.898 115.700 0.319 0.000 2.656 121 S HA 0.280 4.813 4.470 0.105 0.000 0.273 121 S C -0.911 173.440 174.600 -0.414 0.000 1.168 121 S CA -0.845 57.407 58.200 0.086 0.000 0.817 121 S CB 2.719 65.951 63.200 0.052 0.000 1.146 121 S HN -0.138 nan 8.310 nan 0.000 0.475 122 D N 0.577 120.393 120.400 -0.975 0.000 2.398 122 D HA 0.326 5.029 4.640 0.105 0.000 0.247 122 D C 0.472 176.538 176.300 -0.391 0.000 1.227 122 D CA -0.661 52.736 54.000 -1.005 0.000 0.980 122 D CB 0.499 40.695 40.800 -1.007 0.000 1.106 122 D HN 0.727 nan 8.370 nan 0.000 0.493 123 I N -1.395 119.012 120.570 -0.272 0.000 2.752 123 I HA 0.163 4.396 4.170 0.105 0.000 0.287 123 I C 0.295 176.338 176.117 -0.123 0.000 1.188 123 I CA -0.198 61.015 61.300 -0.145 0.000 1.427 123 I CB 0.464 38.404 38.000 -0.099 0.000 1.365 123 I HN 0.189 nan 8.210 nan 0.000 0.585 124 E N 5.410 125.561 120.200 -0.081 0.000 2.175 124 E HA 0.467 4.881 4.350 0.105 0.000 0.278 124 E C -1.381 175.190 176.600 -0.048 0.000 0.969 124 E CA -0.735 55.630 56.400 -0.059 0.000 0.796 124 E CB 1.436 31.110 29.700 -0.043 0.000 1.104 124 E HN 0.830 nan 8.360 nan 0.000 0.395 125 c N 2.672 121.247 118.600 -0.042 0.000 2.771 125 c HA 0.826 5.459 4.570 0.105 0.000 0.333 125 c C -0.575 173.499 174.090 -0.027 0.000 1.267 125 c CA -0.664 55.639 56.329 -0.043 0.000 1.721 125 c CB 1.519 43.993 42.510 -0.060 0.000 2.222 125 c HN 0.605 nan 8.230 nan 0.000 0.485 126 V N -0.251 119.643 119.914 -0.033 0.000 3.167 126 V HA 0.406 4.590 4.120 0.105 0.000 0.293 126 V C -0.855 175.233 176.094 -0.010 0.000 1.379 126 V CA -0.235 62.067 62.300 0.003 0.000 1.019 126 V CB 1.976 33.809 31.823 0.018 0.000 1.115 126 V HN 1.057 nan 8.190 nan 0.000 0.442 127 H N 2.490 121.557 119.070 -0.005 0.000 2.307 127 H HA 0.553 5.172 4.556 0.105 0.000 0.349 127 H C 0.039 175.365 175.328 -0.004 0.000 1.754 127 H CA 0.620 56.666 56.048 -0.004 0.000 1.431 127 H CB 0.662 30.422 29.762 -0.003 0.000 1.666 127 H HN 0.637 nan 8.280 nan 0.000 0.582 128 K N 0.000 120.516 120.400 0.193 0.000 2.780 128 K HA 0.000 4.383 4.320 0.105 0.000 0.191 128 K CA 0.000 56.347 56.287 0.100 0.000 0.838 128 K CB 0.000 32.535 32.500 0.058 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543