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 2q87_1_C DATA FIRST_RESID 5 DATA SEQUENCE RTVAGPVGGS LSVQcPYEKE HRTLNKYWcR PPQIFLcDKI VETKGSAGKR DATA SEQUENCE NGRVSIRDSP ANLSFTVTLE NLTEEDAGTY WcGVDTPWLQ DFHDPVVEVE DATA SEQUENCE VSVFPA 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.358 176.300 0.097 0.000 0.893 5 R CA 0.000 56.146 56.100 0.076 0.000 0.921 5 R CB 0.000 30.343 30.300 0.072 0.000 0.687 6 T N 0.300 114.903 114.554 0.083 0.000 2.841 6 T HA 0.732 5.082 4.350 0.000 0.000 0.283 6 T C -1.050 173.706 174.700 0.093 0.000 1.000 6 T CA -0.467 61.690 62.100 0.096 0.000 0.977 6 T CB 1.136 70.051 68.868 0.080 0.000 0.979 6 T HN 0.277 nan 8.240 nan 0.000 0.446 7 V N 2.795 122.779 119.914 0.116 0.000 2.925 7 V HA 0.952 5.072 4.120 0.000 0.000 0.311 7 V C -0.346 175.826 176.094 0.131 0.000 1.104 7 V CA -1.025 61.339 62.300 0.107 0.000 0.954 7 V CB 1.805 33.686 31.823 0.096 0.000 1.022 7 V HN 1.184 nan 8.190 nan 0.000 0.427 8 A N 1.779 124.684 122.820 0.142 0.000 2.449 8 A HA 1.021 5.341 4.320 0.000 0.000 0.302 8 A C -0.247 177.497 177.584 0.266 0.000 1.048 8 A CA -0.013 52.154 52.037 0.216 0.000 0.708 8 A CB 2.077 21.223 19.000 0.245 0.000 1.274 8 A HN 1.486 nan 8.150 nan 0.000 0.410 9 G N 0.830 109.760 108.800 0.218 0.000 2.695 9 G HA2 0.816 4.776 3.960 0.000 0.000 0.290 9 G HA3 0.816 4.776 3.960 0.000 0.000 0.290 9 G C -3.384 171.115 174.900 -0.669 0.000 1.410 9 G CA -1.494 43.653 45.100 0.078 0.000 0.844 9 G HN 0.519 nan 8.290 nan 0.000 0.478 10 P HA 0.336 nan 4.420 nan 0.000 0.281 10 P C 0.301 177.235 177.300 -0.610 0.000 1.249 10 P CA -0.362 61.794 63.100 -1.573 0.000 0.810 10 P CB 1.647 32.781 31.700 -0.943 0.000 1.008 11 V N 2.295 121.935 119.914 -0.456 0.000 2.625 11 V HA 0.105 4.226 4.120 0.000 0.000 0.305 11 V C 1.916 177.915 176.094 -0.159 0.000 1.055 11 V CA 2.283 64.454 62.300 -0.214 0.000 1.209 11 V CB -0.928 30.815 31.823 -0.134 0.000 0.877 11 V HN 1.106 nan 8.190 nan 0.000 0.489 12 G N 3.351 112.087 108.800 -0.107 0.000 2.217 12 G HA2 -0.154 3.806 3.960 0.000 0.000 0.246 12 G HA3 -0.154 3.806 3.960 0.000 0.000 0.246 12 G C 0.542 175.400 174.900 -0.070 0.000 0.990 12 G CA 0.184 45.242 45.100 -0.071 0.000 0.627 12 G HN 1.355 nan 8.290 nan 0.000 0.522 13 G N -0.299 108.439 108.800 -0.103 0.000 2.531 13 G HA2 0.778 4.738 3.960 0.000 0.000 0.281 13 G HA3 0.778 4.738 3.960 0.000 0.000 0.281 13 G C 0.249 175.109 174.900 -0.068 0.000 1.382 13 G CA 0.818 45.870 45.100 -0.081 0.000 1.045 13 G HN 1.679 nan 8.290 nan 0.000 0.533 14 S N -1.661 114.009 115.700 -0.050 0.000 2.632 14 S HA 0.764 5.235 4.470 0.000 0.000 0.289 14 S C -0.862 173.714 174.600 -0.041 0.000 1.115 14 S CA -0.758 57.413 58.200 -0.048 0.000 0.889 14 S CB 1.816 64.992 63.200 -0.041 0.000 1.116 14 S HN 1.249 nan 8.310 nan 0.000 0.486 15 L N 0.968 122.158 121.223 -0.055 0.000 2.434 15 L HA 0.860 5.200 4.340 0.000 0.000 0.260 15 L C -1.170 175.641 176.870 -0.098 0.000 0.983 15 L CA -0.463 54.346 54.840 -0.052 0.000 0.820 15 L CB 2.118 44.157 42.059 -0.033 0.000 1.361 15 L HN 1.074 nan 8.230 nan 0.000 0.410 16 S N 2.690 118.334 115.700 -0.092 0.000 2.542 16 S HA 0.848 5.319 4.470 0.000 0.000 0.293 16 S C -1.051 173.471 174.600 -0.129 0.000 1.089 16 S CA -0.639 57.479 58.200 -0.136 0.000 0.961 16 S CB 1.966 65.102 63.200 -0.106 0.000 1.062 16 S HN 0.536 nan 8.310 nan 0.000 0.483 17 V N 2.479 122.279 119.914 -0.191 0.000 2.487 17 V HA 0.511 4.631 4.120 0.000 0.000 0.298 17 V C -0.286 175.700 176.094 -0.180 0.000 1.028 17 V CA -0.617 61.591 62.300 -0.153 0.000 0.860 17 V CB 1.347 33.079 31.823 -0.150 0.000 0.991 17 V HN 1.000 nan 8.190 nan 0.000 0.427 18 Q N 2.761 122.470 119.800 -0.151 0.000 2.278 18 Q HA 0.478 4.818 4.340 0.000 0.000 0.257 18 Q C -1.310 174.533 176.000 -0.262 0.000 0.928 18 Q CA -0.395 55.290 55.803 -0.197 0.000 0.932 18 Q CB 1.378 30.037 28.738 -0.133 0.000 1.221 18 Q HN 0.872 nan 8.270 nan 0.000 0.434 19 c N 7.092 125.397 118.600 -0.490 0.000 2.281 19 c HA 0.572 5.142 4.570 0.000 0.000 0.323 19 c C -2.270 171.576 174.090 -0.408 0.000 1.270 19 c CA -1.477 54.530 56.329 -0.536 0.000 1.559 19 c CB 0.598 42.548 42.510 -0.934 0.000 2.239 19 c HN 0.705 nan 8.230 nan 0.000 0.488 20 P HA 0.525 nan 4.420 nan 0.000 0.279 20 P C -1.358 175.972 177.300 0.049 0.000 1.252 20 P CA -0.078 62.936 63.100 -0.143 0.000 0.811 20 P CB 0.798 32.425 31.700 -0.120 0.000 1.035 21 Y N -2.899 117.450 120.300 0.081 0.000 2.689 21 Y HA 0.677 5.228 4.550 0.000 0.000 0.333 21 Y C -0.509 175.469 175.900 0.131 0.000 1.190 21 Y CA -1.443 56.760 58.100 0.173 0.000 1.063 21 Y CB 0.613 39.242 38.460 0.281 0.000 1.294 21 Y HN 0.202 nan 8.280 nan 0.000 0.466 22 E N 1.057 121.496 120.200 0.398 0.000 2.283 22 E HA 0.221 4.572 4.350 0.000 0.000 0.267 22 E C 0.471 177.125 176.600 0.090 0.000 1.045 22 E CA -0.702 55.751 56.400 0.087 0.000 0.884 22 E CB 1.423 31.079 29.700 -0.073 0.000 1.106 22 E HN 0.719 nan 8.360 nan 0.000 0.408 23 K N 1.271 121.680 120.400 0.016 0.000 2.089 23 K HA -0.288 4.032 4.320 0.000 0.000 0.210 23 K C 0.939 177.558 176.600 0.032 0.000 1.048 23 K CA 1.922 58.236 56.287 0.045 0.000 0.926 23 K CB -0.151 32.354 32.500 0.008 0.000 0.714 23 K HN 0.306 nan 8.250 nan 0.000 0.448 24 E N 0.543 120.688 120.200 -0.092 0.000 2.338 24 E HA -0.133 4.217 4.350 0.000 0.000 0.197 24 E C 1.385 177.983 176.600 -0.002 0.000 1.007 24 E CA 1.012 57.361 56.400 -0.086 0.000 0.849 24 E CB -0.261 29.353 29.700 -0.143 0.000 0.774 24 E HN 0.526 nan 8.360 nan 0.000 0.506 25 H N 0.133 119.249 119.070 0.077 0.000 2.548 25 H HA 0.245 4.801 4.556 0.000 0.000 0.265 25 H C 1.393 176.634 175.328 -0.146 0.000 0.969 25 H CA 0.208 56.233 56.048 -0.038 0.000 1.155 25 H CB 0.103 29.837 29.762 -0.048 0.000 1.394 25 H HN 0.126 nan 8.280 nan 0.000 0.570 26 R N 0.189 120.792 120.500 0.172 0.000 2.140 26 R HA -0.147 4.193 4.340 0.000 0.000 0.250 26 R C 1.712 178.025 176.300 0.021 0.000 1.150 26 R CA 2.185 58.396 56.100 0.184 0.000 0.966 26 R CB -0.412 30.003 30.300 0.192 0.000 0.869 26 R HN 0.388 nan 8.270 nan 0.000 0.445 27 T N -2.105 112.449 114.554 0.001 0.000 3.069 27 T HA 0.276 4.626 4.350 0.000 0.000 0.252 27 T C 0.893 175.559 174.700 -0.055 0.000 1.053 27 T CA -0.259 61.829 62.100 -0.019 0.000 0.964 27 T CB 0.130 68.999 68.868 0.000 0.000 1.005 27 T HN -0.061 nan 8.240 nan 0.000 0.532 28 L N 2.012 123.180 121.223 -0.093 0.000 2.453 28 L HA 0.362 4.703 4.340 0.000 0.000 0.261 28 L C 0.758 177.538 176.870 -0.150 0.000 1.179 28 L CA -0.812 53.964 54.840 -0.107 0.000 0.813 28 L CB 0.068 42.056 42.059 -0.118 0.000 1.110 28 L HN 0.176 nan 8.230 nan 0.000 0.466 29 N N 1.800 120.442 118.700 -0.098 0.000 2.454 29 N HA -0.002 4.738 4.740 0.000 0.000 0.260 29 N C -0.960 174.454 175.510 -0.161 0.000 1.218 29 N CA 0.354 53.355 53.050 -0.082 0.000 0.904 29 N CB 0.452 38.944 38.487 0.008 0.000 1.065 29 N HN 0.296 nan 8.380 nan 0.000 0.462 30 K N 2.836 123.058 120.400 -0.296 0.000 2.207 30 K HA 0.358 4.678 4.320 0.000 0.000 0.255 30 K C -0.814 175.573 176.600 -0.355 0.000 0.941 30 K CA -0.530 55.353 56.287 -0.673 0.000 0.825 30 K CB 1.248 32.947 32.500 -1.334 0.000 1.119 30 K HN 0.665 nan 8.250 nan 0.000 0.430 31 Y N -1.578 118.588 120.300 -0.223 0.000 2.689 31 Y HA 0.669 5.219 4.550 0.000 0.000 0.333 31 Y C -1.374 174.743 175.900 0.363 0.000 1.190 31 Y CA -1.487 56.654 58.100 0.069 0.000 1.063 31 Y CB 1.593 40.105 38.460 0.087 0.000 1.294 31 Y HN 0.623 nan 8.280 nan 0.000 0.466 32 W N 3.025 124.581 121.300 0.428 0.000 2.900 32 W HA 0.647 5.307 4.660 0.000 0.000 0.336 32 W C -1.976 174.788 176.519 0.408 0.000 1.064 32 W CA -1.270 56.302 57.345 0.378 0.000 1.237 32 W CB 2.011 31.607 29.460 0.227 0.000 1.391 32 W HN 1.202 nan 8.180 nan 0.000 0.468 33 c N 3.433 122.079 118.600 0.077 0.000 3.285 33 c HA 0.644 5.214 4.570 0.000 0.000 0.325 33 c C -0.575 173.348 174.090 -0.280 0.000 1.304 33 c CA -1.097 55.206 56.329 -0.043 0.000 1.319 33 c CB 1.723 44.271 42.510 0.063 0.000 1.640 33 c HN 0.813 nan 8.230 nan 0.000 0.477 34 R N 1.060 121.338 120.500 -0.369 0.000 2.582 34 R HA 0.488 4.828 4.340 0.000 0.000 0.271 34 R C -2.519 173.367 176.300 -0.691 0.000 1.078 34 R CA -1.007 54.746 56.100 -0.578 0.000 1.127 34 R CB 0.420 30.406 30.300 -0.524 0.000 1.038 34 R HN 0.517 nan 8.270 nan 0.000 0.500 35 P HA 0.056 nan 4.420 nan 0.000 0.267 35 P C -2.238 174.651 177.300 -0.685 0.000 1.205 35 P CA -0.766 61.584 63.100 -1.250 0.000 0.765 35 P CB 0.255 31.440 31.700 -0.858 0.000 0.828 36 P HA 0.296 nan 4.420 nan 0.000 0.280 36 P C -0.282 176.894 177.300 -0.207 0.000 1.272 36 P CA -0.388 62.525 63.100 -0.311 0.000 0.819 36 P CB 1.262 32.831 31.700 -0.218 0.000 1.122 37 Q N -0.451 119.251 119.800 -0.165 0.000 2.219 37 Q HA 0.378 4.718 4.340 0.000 0.000 0.209 37 Q C 0.322 176.228 176.000 -0.158 0.000 0.854 37 Q CA 0.163 55.880 55.803 -0.143 0.000 0.960 37 Q CB 0.277 28.935 28.738 -0.133 0.000 1.116 37 Q HN 0.418 nan 8.270 nan 0.000 0.500 38 I N -1.555 118.927 120.570 -0.147 0.000 3.239 38 I HA 0.194 4.364 4.170 0.000 0.000 0.314 38 I C 0.033 176.120 176.117 -0.051 0.000 1.126 38 I CA -0.908 60.272 61.300 -0.199 0.000 0.973 38 I CB 1.116 39.016 38.000 -0.167 0.000 1.252 38 I HN -0.085 nan 8.210 nan 0.000 0.463 39 F N 1.676 121.626 119.950 0.000 0.000 2.134 39 F HA -0.028 4.499 4.527 0.001 0.000 0.299 39 F C 0.990 176.826 175.800 0.059 0.000 1.097 39 F CA 0.801 58.827 58.000 0.042 0.000 1.264 39 F CB -0.500 38.533 39.000 0.056 0.000 1.001 39 F HN 0.107 nan 8.300 nan 0.000 0.479 40 L N 0.722 122.069 121.223 0.207 0.000 2.276 40 L HA 0.222 4.562 4.340 0.000 0.000 0.286 40 L C 0.274 177.151 176.870 0.010 0.000 1.061 40 L CA -0.646 54.252 54.840 0.096 0.000 0.807 40 L CB 0.724 42.819 42.059 0.059 0.000 1.177 40 L HN 0.229 nan 8.230 nan 0.000 0.429 41 c N 0.364 118.950 118.600 -0.024 0.000 2.595 41 c HA 0.367 4.937 4.570 0.000 0.000 0.384 41 c C 0.477 174.501 174.090 -0.111 0.000 1.289 41 c CA -0.979 55.286 56.329 -0.108 0.000 2.372 41 c CB 0.668 43.096 42.510 -0.135 0.000 2.593 41 c HN 0.816 nan 8.230 nan 0.000 0.639 42 D N 1.485 121.821 120.400 -0.107 0.000 2.422 42 D HA 0.200 4.840 4.640 0.000 0.000 0.227 42 D C -0.212 176.067 176.300 -0.035 0.000 1.190 42 D CA 0.143 54.103 54.000 -0.068 0.000 0.905 42 D CB 0.106 40.866 40.800 -0.066 0.000 1.034 42 D HN 0.549 nan 8.370 nan 0.000 0.507 43 K N 4.132 124.515 120.400 -0.027 0.000 2.378 43 K HA 0.165 4.485 4.320 0.000 0.000 0.288 43 K C 1.266 177.930 176.600 0.106 0.000 1.057 43 K CA -0.198 56.114 56.287 0.041 0.000 0.971 43 K CB 1.354 33.847 32.500 -0.012 0.000 0.975 43 K HN 0.483 nan 8.250 nan 0.000 0.475 44 I N 2.354 123.040 120.570 0.193 0.000 2.277 44 I HA -0.141 4.029 4.170 0.000 0.000 0.243 44 I C 0.674 176.919 176.117 0.214 0.000 1.094 44 I CA 0.694 62.127 61.300 0.223 0.000 1.393 44 I CB 0.299 38.519 38.000 0.366 0.000 1.078 44 I HN 0.356 nan 8.210 nan 0.000 0.417 45 V N -1.186 118.888 119.914 0.266 0.000 3.114 45 V HA 0.665 4.785 4.120 0.000 0.000 0.308 45 V C -1.238 174.977 176.094 0.202 0.000 1.168 45 V CA -0.764 61.647 62.300 0.185 0.000 1.015 45 V CB 1.943 33.850 31.823 0.141 0.000 1.050 45 V HN 0.341 nan 8.190 nan 0.000 0.433 46 E N 0.167 120.441 120.200 0.123 0.000 2.412 46 E HA 0.426 4.776 4.350 0.000 0.000 0.279 46 E C 0.012 176.627 176.600 0.025 0.000 0.984 46 E CA -0.197 56.261 56.400 0.097 0.000 0.788 46 E CB 1.869 31.639 29.700 0.117 0.000 1.277 46 E HN 0.794 nan 8.360 nan 0.000 0.455 47 T N -1.388 113.146 114.554 -0.033 0.000 2.985 47 T HA 0.072 4.422 4.350 0.000 0.000 0.266 47 T C 1.189 175.873 174.700 -0.026 0.000 1.076 47 T CA 0.796 62.868 62.100 -0.046 0.000 1.135 47 T CB -0.046 68.760 68.868 -0.104 0.000 0.890 47 T HN 0.444 nan 8.240 nan 0.000 0.480 48 K N 0.007 120.395 120.400 -0.020 0.000 2.504 48 K HA 0.341 4.662 4.320 0.000 0.000 0.203 48 K C 1.398 177.997 176.600 -0.001 0.000 1.350 48 K CA 0.119 56.399 56.287 -0.012 0.000 0.953 48 K CB 0.801 33.287 32.500 -0.022 0.000 1.243 48 K HN 0.347 nan 8.250 nan 0.000 0.534 49 G N 0.589 109.394 108.800 0.008 0.000 2.588 49 G HA2 0.011 3.971 3.960 0.000 0.000 0.278 49 G HA3 0.011 3.971 3.960 0.000 0.000 0.278 49 G C 0.754 175.661 174.900 0.012 0.000 1.307 49 G CA 0.011 45.117 45.100 0.009 0.000 1.016 49 G HN 0.162 nan 8.290 nan 0.000 0.503 50 S N -1.222 114.484 115.700 0.009 0.000 2.515 50 S HA 0.071 4.541 4.470 0.000 0.000 0.231 50 S C 2.330 176.941 174.600 0.018 0.000 0.987 50 S CA 1.111 59.318 58.200 0.011 0.000 0.936 50 S CB -0.167 63.037 63.200 0.007 0.000 0.766 50 S HN 0.936 nan 8.310 nan 0.000 0.528 51 A N 1.768 124.603 122.820 0.025 0.000 1.978 51 A HA 0.415 4.735 4.320 0.000 0.000 0.220 51 A C 1.557 179.165 177.584 0.040 0.000 1.170 51 A CA 0.985 53.045 52.037 0.038 0.000 0.636 51 A CB -1.442 17.593 19.000 0.059 0.000 0.810 51 A HN 1.760 nan 8.150 nan 0.000 0.448 52 G N -1.950 106.871 108.800 0.035 0.000 2.730 52 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 52 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 52 G C 0.190 175.113 174.900 0.038 0.000 1.343 52 G CA 0.066 45.184 45.100 0.030 0.000 0.826 52 G HN 0.298 nan 8.290 nan 0.000 0.582 53 K N -0.278 120.139 120.400 0.027 0.000 2.305 53 K HA 0.058 4.378 4.320 0.000 0.000 0.199 53 K C 1.365 177.980 176.600 0.026 0.000 1.047 53 K CA 0.877 57.179 56.287 0.026 0.000 0.976 53 K CB 0.361 32.870 32.500 0.015 0.000 0.765 53 K HN 0.469 nan 8.250 nan 0.000 0.474 54 R N 0.900 121.415 120.500 0.025 0.000 2.575 54 R HA 0.237 4.577 4.340 0.000 0.000 0.293 54 R C -1.662 174.656 176.300 0.030 0.000 0.983 54 R CA -0.376 55.736 56.100 0.021 0.000 0.887 54 R CB 1.189 31.495 30.300 0.011 0.000 1.184 54 R HN -0.036 nan 8.270 nan 0.000 0.445 55 N N 2.405 121.127 118.700 0.037 0.000 2.581 55 N HA 0.318 5.058 4.740 0.000 0.000 0.279 55 N C -0.207 175.327 175.510 0.040 0.000 1.124 55 N CA 0.235 53.310 53.050 0.043 0.000 0.833 55 N CB 2.029 40.552 38.487 0.061 0.000 1.338 55 N HN 0.906 nan 8.380 nan 0.000 0.533 56 G N 1.613 110.429 108.800 0.028 0.000 2.591 56 G HA2 -0.402 3.558 3.960 0.000 0.000 0.298 56 G HA3 -0.402 3.558 3.960 0.000 0.000 0.298 56 G C 0.677 175.587 174.900 0.016 0.000 1.195 56 G CA 0.116 45.230 45.100 0.023 0.000 0.989 56 G HN 0.590 nan 8.290 nan 0.000 0.551 57 R N -0.253 120.259 120.500 0.019 0.000 2.323 57 R HA 0.290 4.630 4.340 0.000 0.000 0.198 57 R C 0.387 176.681 176.300 -0.010 0.000 0.988 57 R CA 0.644 56.747 56.100 0.005 0.000 1.041 57 R CB 0.016 30.322 30.300 0.010 0.000 0.926 57 R HN 0.268 nan 8.270 nan 0.000 0.476 58 V N 0.831 120.747 119.914 0.003 0.000 2.513 58 V HA 0.361 4.481 4.120 0.000 0.000 0.299 58 V C -0.061 176.014 176.094 -0.033 0.000 1.035 58 V CA -0.709 61.573 62.300 -0.031 0.000 0.889 58 V CB 1.778 33.621 31.823 0.033 0.000 0.988 58 V HN 0.211 nan 8.190 nan 0.000 0.440 59 S N 4.221 119.873 115.700 -0.080 0.000 2.607 59 S HA 0.852 5.322 4.470 0.000 0.000 0.273 59 S C -1.050 173.507 174.600 -0.072 0.000 1.148 59 S CA -0.749 57.421 58.200 -0.049 0.000 0.833 59 S CB 2.262 65.442 63.200 -0.034 0.000 1.130 59 S HN 0.747 nan 8.310 nan 0.000 0.470 60 I N 1.114 121.673 120.570 -0.018 0.000 2.619 60 I HA 0.675 4.845 4.170 0.000 0.000 0.292 60 I C -1.366 174.773 176.117 0.036 0.000 1.100 60 I CA -0.930 60.381 61.300 0.018 0.000 1.043 60 I CB 1.769 39.799 38.000 0.050 0.000 1.239 60 I HN 0.996 nan 8.210 nan 0.000 0.420 61 R N 4.507 125.053 120.500 0.076 0.000 2.574 61 R HA 0.518 4.858 4.340 0.000 0.000 0.288 61 R C -1.877 174.511 176.300 0.146 0.000 1.004 61 R CA -0.782 55.363 56.100 0.076 0.000 0.895 61 R CB 1.859 32.188 30.300 0.048 0.000 1.191 61 R HN 0.402 nan 8.270 nan 0.000 0.444 62 D N 1.278 121.752 120.400 0.123 0.000 2.175 62 D HA 0.301 4.942 4.640 0.000 0.000 0.248 62 D C -0.859 175.546 176.300 0.175 0.000 1.047 62 D CA -0.427 53.690 54.000 0.196 0.000 0.883 62 D CB 1.866 42.727 40.800 0.102 0.000 1.180 62 D HN 0.546 nan 8.370 nan 0.000 0.438 63 S N 4.279 120.113 115.700 0.224 0.000 2.158 63 S HA 0.228 4.698 4.470 0.000 0.000 0.160 63 S C -1.847 172.845 174.600 0.154 0.000 1.693 63 S CA -0.869 57.413 58.200 0.137 0.000 1.251 63 S CB 1.642 64.889 63.200 0.078 0.000 1.153 63 S HN 0.450 nan 8.310 nan 0.000 0.439 64 P HA -0.180 nan 4.420 nan 0.000 0.216 64 P C 1.375 178.732 177.300 0.095 0.000 1.150 64 P CA 1.148 64.384 63.100 0.226 0.000 0.843 64 P CB 0.142 31.949 31.700 0.178 0.000 0.787 65 A N 0.029 122.883 122.820 0.057 0.000 2.019 65 A HA -0.148 4.172 4.320 0.000 0.000 0.219 65 A C 1.993 179.569 177.584 -0.013 0.000 1.164 65 A CA 1.411 53.461 52.037 0.021 0.000 0.644 65 A CB -0.945 18.067 19.000 0.019 0.000 0.805 65 A HN 0.216 nan 8.150 nan 0.000 0.449 66 N N -0.322 118.358 118.700 -0.033 0.000 2.205 66 N HA 0.154 4.895 4.740 0.000 0.000 0.201 66 N C -0.355 175.050 175.510 -0.176 0.000 1.128 66 N CA -0.009 52.994 53.050 -0.079 0.000 0.867 66 N CB 0.729 39.179 38.487 -0.061 0.000 0.996 66 N HN 0.167 nan 8.380 nan 0.000 0.503 67 L N 1.386 122.456 121.223 -0.256 0.000 3.548 67 L HA -0.209 4.131 4.340 0.000 0.000 0.443 67 L C -0.306 175.967 176.870 -0.996 0.000 1.286 67 L CA 0.767 55.198 54.840 -0.682 0.000 0.863 67 L CB -3.001 38.817 42.059 -0.402 0.000 1.734 67 L HN 0.301 nan 8.230 nan 0.000 0.873 68 S N -1.039 114.294 115.700 -0.611 0.000 2.565 68 S HA 0.889 5.360 4.470 0.000 0.000 0.269 68 S C -0.730 174.028 174.600 0.263 0.000 1.153 68 S CA -0.817 57.249 58.200 -0.224 0.000 0.835 68 S CB 3.152 66.240 63.200 -0.187 0.000 1.122 68 S HN 0.442 nan 8.310 nan 0.000 0.462 69 F N -1.046 119.021 119.950 0.194 0.000 2.603 69 F HA 0.919 5.446 4.527 0.000 0.000 0.317 69 F C -0.659 175.166 175.800 0.041 0.000 1.066 69 F CA -0.815 57.266 58.000 0.135 0.000 0.941 69 F CB 1.609 40.701 39.000 0.154 0.000 1.291 69 F HN 0.545 nan 8.300 nan 0.000 0.472 70 T N 2.015 116.668 114.554 0.164 0.000 2.824 70 T HA 0.577 4.927 4.350 0.000 0.000 0.282 70 T C -0.936 173.763 174.700 -0.002 0.000 0.993 70 T CA -0.605 61.486 62.100 -0.015 0.000 0.967 70 T CB 1.767 70.612 68.868 -0.038 0.000 0.960 70 T HN 0.571 nan 8.240 nan 0.000 0.441 71 V N 3.687 123.504 119.914 -0.163 0.000 2.427 71 V HA 0.552 4.672 4.120 0.000 0.000 0.286 71 V C 0.217 176.086 176.094 -0.375 0.000 1.034 71 V CA -0.501 61.589 62.300 -0.350 0.000 0.893 71 V CB 1.703 33.039 31.823 -0.812 0.000 0.982 71 V HN 0.998 nan 8.190 nan 0.000 0.452 72 T N 6.121 120.495 114.554 -0.300 0.000 2.824 72 T HA 0.672 5.022 4.350 0.000 0.000 0.282 72 T C -0.840 173.724 174.700 -0.226 0.000 0.993 72 T CA -0.432 61.531 62.100 -0.228 0.000 0.967 72 T CB 1.402 70.192 68.868 -0.131 0.000 0.960 72 T HN 0.209 nan 8.240 nan 0.000 0.441 73 L N 3.401 124.507 121.223 -0.196 0.000 2.305 73 L HA 0.468 4.808 4.340 0.000 0.000 0.284 73 L C 0.392 177.215 176.870 -0.078 0.000 1.013 73 L CA -0.414 54.348 54.840 -0.130 0.000 0.819 73 L CB 1.378 43.368 42.059 -0.115 0.000 1.227 73 L HN 0.547 nan 8.230 nan 0.000 0.417 74 E N 1.978 122.146 120.200 -0.053 0.000 2.250 74 E HA 0.216 4.566 4.350 0.000 0.000 0.265 74 E C -0.032 176.550 176.600 -0.030 0.000 1.033 74 E CA -0.653 55.723 56.400 -0.040 0.000 0.888 74 E CB 0.929 30.610 29.700 -0.031 0.000 1.151 74 E HN 0.467 nan 8.360 nan 0.000 0.412 75 N N 1.173 119.853 118.700 -0.032 0.000 2.686 75 N HA -0.209 4.532 4.740 0.000 0.000 0.261 75 N C -0.911 174.581 175.510 -0.030 0.000 1.001 75 N CA 0.297 53.329 53.050 -0.030 0.000 0.764 75 N CB -1.275 37.201 38.487 -0.019 0.000 0.898 75 N HN 0.424 nan 8.380 nan 0.000 0.544 76 L N 0.082 121.277 121.223 -0.047 0.000 2.506 76 L HA 0.103 4.443 4.340 0.000 0.000 0.281 76 L C 1.414 178.261 176.870 -0.038 0.000 1.228 76 L CA 0.647 55.462 54.840 -0.041 0.000 0.850 76 L CB 0.399 42.415 42.059 -0.072 0.000 1.110 76 L HN 0.479 nan 8.230 nan 0.000 0.496 77 T N -2.200 112.348 114.554 -0.009 0.000 2.916 77 T HA 0.342 4.692 4.350 0.000 0.000 0.292 77 T C 0.582 175.286 174.700 0.007 0.000 1.064 77 T CA -0.895 61.201 62.100 -0.006 0.000 1.011 77 T CB 1.648 70.522 68.868 0.010 0.000 1.152 77 T HN 0.506 nan 8.240 nan 0.000 0.510 78 E N 0.455 120.658 120.200 0.005 0.000 2.160 78 E HA -0.117 4.233 4.350 0.000 0.000 0.195 78 E C 1.610 178.233 176.600 0.038 0.000 0.991 78 E CA 1.326 57.737 56.400 0.019 0.000 0.810 78 E CB -0.283 29.426 29.700 0.014 0.000 0.742 78 E HN 0.745 nan 8.360 nan 0.000 0.466 79 E N 0.550 120.773 120.200 0.038 0.000 2.338 79 E HA -0.122 4.229 4.350 0.000 0.000 0.197 79 E C 1.038 177.688 176.600 0.084 0.000 1.007 79 E CA 0.802 57.228 56.400 0.045 0.000 0.849 79 E CB -0.053 29.668 29.700 0.035 0.000 0.774 79 E HN 0.257 nan 8.360 nan 0.000 0.506 80 D N 0.466 120.936 120.400 0.117 0.000 2.312 80 D HA -0.006 4.634 4.640 0.000 0.000 0.211 80 D C 0.612 177.086 176.300 0.290 0.000 0.964 80 D CA 0.598 54.728 54.000 0.217 0.000 0.877 80 D CB -0.166 40.737 40.800 0.172 0.000 0.924 80 D HN 0.153 nan 8.370 nan 0.000 0.515 81 A N 0.131 123.057 122.820 0.177 0.000 2.406 81 A HA 0.515 4.835 4.320 0.000 0.000 0.243 81 A C 1.036 178.702 177.584 0.136 0.000 1.082 81 A CA 0.752 52.895 52.037 0.178 0.000 0.786 81 A CB 0.267 19.331 19.000 0.108 0.000 1.029 81 A HN 0.326 nan 8.150 nan 0.000 0.495 82 G N -0.881 107.996 108.800 0.129 0.000 2.343 82 G HA2 0.337 4.298 3.960 0.000 0.000 0.465 82 G HA3 0.337 4.298 3.960 0.000 0.000 0.465 82 G C -0.430 174.450 174.900 -0.033 0.000 1.282 82 G CA -0.317 44.773 45.100 -0.016 0.000 0.996 82 G HN 1.190 nan 8.290 nan 0.000 0.521 83 T N 0.743 115.197 114.554 -0.168 0.000 2.884 83 T HA 0.605 4.955 4.350 0.000 0.000 0.298 83 T C -0.711 173.759 174.700 -0.383 0.000 0.998 83 T CA 0.627 62.652 62.100 -0.126 0.000 1.124 83 T CB 0.656 69.470 68.868 -0.089 0.000 0.931 83 T HN 0.463 nan 8.240 nan 0.000 0.531 84 Y N -0.246 119.946 120.300 -0.180 0.000 2.605 84 Y HA 0.544 5.095 4.550 0.000 0.000 0.343 84 Y C -0.868 174.986 175.900 -0.076 0.000 1.036 84 Y CA -1.324 56.509 58.100 -0.445 0.000 1.065 84 Y CB 1.611 39.368 38.460 -1.171 0.000 1.288 84 Y HN 0.547 nan 8.280 nan 0.000 0.481 85 W N 1.776 122.998 121.300 -0.130 0.000 2.529 85 W HA 0.548 5.209 4.660 0.001 0.000 0.321 85 W C -0.842 175.745 176.519 0.112 0.000 1.047 85 W CA -1.872 55.489 57.345 0.028 0.000 1.216 85 W CB 1.160 30.696 29.460 0.127 0.000 1.357 85 W HN 0.633 nan 8.180 nan 0.000 0.489 86 c N 1.857 120.706 118.600 0.415 0.000 2.295 86 c HA 1.018 5.588 4.570 0.000 0.000 0.331 86 c C 0.438 174.629 174.090 0.169 0.000 1.280 86 c CA -0.509 56.097 56.329 0.461 0.000 1.746 86 c CB 0.378 43.208 42.510 0.532 0.000 2.328 86 c HN 0.757 nan 8.230 nan 0.000 0.521 87 G N 1.525 110.152 108.800 -0.287 0.000 2.574 87 G HA2 0.702 4.662 3.960 0.000 0.000 0.299 87 G HA3 0.702 4.662 3.960 0.000 0.000 0.299 87 G C -1.135 173.311 174.900 -0.757 0.000 1.298 87 G CA -0.500 44.177 45.100 -0.704 0.000 0.952 87 G HN 1.768 nan 8.290 nan 0.000 0.477 88 V N 0.127 119.813 119.914 -0.379 0.000 2.417 88 V HA 0.585 4.706 4.120 0.000 0.000 0.291 88 V C -1.151 174.888 176.094 -0.091 0.000 1.024 88 V CA -0.887 61.224 62.300 -0.315 0.000 0.861 88 V CB 1.649 33.241 31.823 -0.386 0.000 0.985 88 V HN 0.571 nan 8.190 nan 0.000 0.436 89 D N 4.742 125.181 120.400 0.065 0.000 2.339 89 D HA 0.423 5.064 4.640 0.000 0.000 0.241 89 D C 0.430 176.753 176.300 0.040 0.000 1.183 89 D CA 0.347 54.469 54.000 0.203 0.000 0.859 89 D CB 1.370 42.296 40.800 0.211 0.000 1.067 89 D HN 0.981 nan 8.370 nan 0.000 0.484 90 T N 0.619 115.201 114.554 0.048 0.000 2.922 90 T HA 0.497 4.847 4.350 0.000 0.000 0.281 90 T C -1.693 172.954 174.700 -0.089 0.000 1.005 90 T CA -1.527 60.546 62.100 -0.044 0.000 0.982 90 T CB 1.341 70.186 68.868 -0.038 0.000 1.158 90 T HN -0.029 nan 8.240 nan 0.000 0.566 91 P HA 0.071 nan 4.420 nan 0.000 0.225 91 P C -0.280 176.922 177.300 -0.163 0.000 1.148 91 P CA 0.263 63.212 63.100 -0.252 0.000 0.779 91 P CB -0.076 31.394 31.700 -0.383 0.000 0.780 92 W N -0.595 120.720 121.300 0.026 0.000 2.170 92 W HA 0.042 4.702 4.660 0.000 0.000 0.342 92 W C 1.666 178.202 176.519 0.029 0.000 1.294 92 W CA -0.914 56.450 57.345 0.032 0.000 1.246 92 W CB 0.173 29.687 29.460 0.090 0.000 1.156 92 W HN -0.078 nan 8.180 nan 0.000 0.572 93 L N 2.109 123.499 121.223 0.279 0.000 2.072 93 L HA -0.110 4.230 4.340 0.000 0.000 0.205 93 L C 1.363 178.309 176.870 0.126 0.000 1.079 93 L CA 1.672 56.584 54.840 0.120 0.000 0.752 93 L CB -0.757 41.296 42.059 -0.010 0.000 0.906 93 L HN 0.394 nan 8.230 nan 0.000 0.436 94 Q N -0.293 119.580 119.800 0.122 0.000 2.274 94 Q HA 0.081 4.421 4.340 0.000 0.000 0.256 94 Q C -0.095 176.061 176.000 0.260 0.000 0.927 94 Q CA -0.262 55.637 55.803 0.160 0.000 0.939 94 Q CB 0.956 29.714 28.738 0.034 0.000 1.201 94 Q HN 0.311 nan 8.270 nan 0.000 0.426 95 D N 2.203 122.787 120.400 0.306 0.000 2.218 95 D HA -0.141 4.499 4.640 0.000 0.000 0.204 95 D C 1.190 177.671 176.300 0.301 0.000 0.976 95 D CA 0.807 55.024 54.000 0.361 0.000 0.853 95 D CB -0.127 40.910 40.800 0.396 0.000 0.939 95 D HN 0.613 nan 8.370 nan 0.000 0.481 96 F N 1.555 121.579 119.950 0.124 0.000 2.192 96 F HA -0.240 4.288 4.527 0.000 0.000 0.301 96 F C 1.976 177.557 175.800 -0.366 0.000 1.079 96 F CA 1.500 59.357 58.000 -0.239 0.000 1.303 96 F CB -0.083 38.808 39.000 -0.183 0.000 1.024 96 F HN 0.091 nan 8.300 nan 0.000 0.494 97 H N -0.577 118.433 119.070 -0.100 0.000 2.539 97 H HA 0.133 4.689 4.556 0.001 0.000 0.269 97 H C 0.224 175.507 175.328 -0.075 0.000 0.980 97 H CA 0.226 56.091 56.048 -0.304 0.000 1.152 97 H CB -0.554 28.831 29.762 -0.630 0.000 1.407 97 H HN 0.198 nan 8.280 nan 0.000 0.564 98 D N 1.786 122.247 120.400 0.102 0.000 2.360 98 D HA 0.102 4.742 4.640 0.000 0.000 0.242 98 D C -2.110 174.154 176.300 -0.061 0.000 1.184 98 D CA -1.558 52.509 54.000 0.111 0.000 0.930 98 D CB 0.427 41.317 40.800 0.150 0.000 1.161 98 D HN 0.058 nan 8.370 nan 0.000 0.447 99 P HA 0.127 nan 4.420 nan 0.000 0.271 99 P C -0.871 176.347 177.300 -0.137 0.000 1.233 99 P CA -0.019 63.027 63.100 -0.089 0.000 0.764 99 P CB 0.622 32.285 31.700 -0.063 0.000 0.825 100 V N 5.067 124.859 119.914 -0.204 0.000 2.686 100 V HA 0.248 4.368 4.120 0.000 0.000 0.306 100 V C -0.152 175.831 176.094 -0.184 0.000 1.065 100 V CA -0.754 61.395 62.300 -0.252 0.000 0.894 100 V CB 2.667 34.140 31.823 -0.584 0.000 1.004 100 V HN 0.149 nan 8.190 nan 0.000 0.424 101 V N 3.917 123.792 119.914 -0.066 0.000 2.407 101 V HA 0.347 4.467 4.120 0.000 0.000 0.278 101 V C 0.258 176.380 176.094 0.048 0.000 1.037 101 V CA -0.437 61.853 62.300 -0.015 0.000 0.900 101 V CB 1.539 33.371 31.823 0.016 0.000 0.983 101 V HN 0.965 nan 8.190 nan 0.000 0.459 102 E N 4.279 124.509 120.200 0.050 0.000 2.289 102 E HA 0.479 4.829 4.350 0.000 0.000 0.278 102 E C -1.368 175.346 176.600 0.191 0.000 1.032 102 E CA -0.358 56.151 56.400 0.182 0.000 0.854 102 E CB 1.446 31.249 29.700 0.172 0.000 1.046 102 E HN 0.474 nan 8.360 nan 0.000 0.409 103 V N 4.163 124.228 119.914 0.252 0.000 2.531 103 V HA 0.228 4.348 4.120 0.000 0.000 0.301 103 V C -0.673 175.578 176.094 0.263 0.000 1.034 103 V CA -0.823 61.633 62.300 0.260 0.000 0.865 103 V CB 1.650 33.700 31.823 0.379 0.000 0.995 103 V HN 0.734 nan 8.190 nan 0.000 0.424 104 E N 3.793 124.120 120.200 0.212 0.000 2.113 104 E HA 0.531 4.881 4.350 0.000 0.000 0.273 104 E C -1.123 175.606 176.600 0.215 0.000 0.924 104 E CA -0.277 56.239 56.400 0.193 0.000 0.764 104 E CB 1.656 31.435 29.700 0.131 0.000 1.104 104 E HN 0.428 nan 8.360 nan 0.000 0.406 105 V N 4.113 124.191 119.914 0.275 0.000 2.407 105 V HA 0.421 4.542 4.120 0.000 0.000 0.278 105 V C -0.158 176.054 176.094 0.197 0.000 1.037 105 V CA -0.531 61.928 62.300 0.265 0.000 0.900 105 V CB 1.576 33.620 31.823 0.369 0.000 0.983 105 V HN 0.697 nan 8.190 nan 0.000 0.459 106 S N 3.525 119.326 115.700 0.169 0.000 2.501 106 S HA 0.729 5.199 4.470 0.000 0.000 0.301 106 S C -0.539 174.155 174.600 0.157 0.000 1.096 106 S CA -0.567 57.727 58.200 0.157 0.000 1.063 106 S CB 1.940 65.236 63.200 0.160 0.000 1.042 106 S HN 0.449 nan 8.310 nan 0.000 0.494 107 V N 4.397 124.385 119.914 0.125 0.000 2.443 107 V HA 0.511 4.631 4.120 0.000 0.000 0.293 107 V C -0.697 175.433 176.094 0.060 0.000 1.021 107 V CA -0.771 61.551 62.300 0.037 0.000 0.848 107 V CB 0.601 32.420 31.823 -0.007 0.000 0.998 107 V HN 0.823 nan 8.190 nan 0.000 0.424 108 F N 4.525 124.495 119.950 0.034 0.000 2.509 108 F HA 0.908 5.436 4.527 0.000 0.000 0.334 108 F C -2.637 173.177 175.800 0.023 0.000 1.060 108 F CA -3.581 54.435 58.000 0.027 0.000 0.997 108 F CB 0.281 39.295 39.000 0.023 0.000 1.271 108 F HN 0.228 nan 8.300 nan 0.000 0.488 109 P HA 0.140 nan 4.420 nan 0.000 0.266 109 P C -0.393 176.982 177.300 0.125 0.000 1.195 109 P CA 0.098 63.270 63.100 0.119 0.000 0.768 109 P CB 0.456 32.251 31.700 0.158 0.000 0.838 110 A N 0.000 122.816 122.820 -0.007 0.000 2.254 110 A HA 0.000 4.320 4.320 0.000 0.000 0.244 110 A CA 0.000 52.039 52.037 0.004 0.000 0.836 110 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 110 A HN 0.000 nan 8.150 nan 0.000 0.486