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 1n4x_1_M DATA FIRST_RESID 0 DATA SEQUENCE MDILMTQTPL YLPVSLGDQA SIScRSSQTI VHNNGNTYLE WYLQKPGQSP DATA SEQUENCE QLLIYKVSNR FSGVPDRFSG SGSGTDFTLK ISRVEAEDLG IYYcFQGSHF DATA SEQUENCE PPTFGGGTKL EIA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.276 176.300 -0.040 0.000 1.140 0 M CA 0.000 55.271 55.300 -0.049 0.000 0.988 0 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 1 D N 1.790 122.169 120.400 -0.035 0.000 1.262 1 D HA 0.162 4.802 4.640 -0.000 0.000 0.732 1 D C -0.779 175.509 176.300 -0.021 0.000 0.888 1 D CA 0.148 54.135 54.000 -0.022 0.000 0.984 1 D CB 0.284 41.072 40.800 -0.020 0.000 2.704 1 D HN 0.568 nan 8.370 nan 0.000 0.290 2 I N 2.995 123.547 120.570 -0.031 0.000 2.322 2 I HA 0.334 4.504 4.170 -0.000 0.000 0.292 2 I C 0.770 176.876 176.117 -0.019 0.000 1.060 2 I CA -0.294 60.994 61.300 -0.020 0.000 1.309 2 I CB 1.097 39.089 38.000 -0.014 0.000 1.415 2 I HN 0.153 nan 8.210 nan 0.000 0.492 3 L N 7.734 128.959 121.223 0.003 0.000 2.319 3 L HA 0.532 4.872 4.340 -0.000 0.000 0.280 3 L C 0.123 177.009 176.870 0.028 0.000 1.099 3 L CA -0.418 54.433 54.840 0.019 0.000 0.828 3 L CB 0.575 42.651 42.059 0.028 0.000 1.150 3 L HN 0.552 nan 8.230 nan 0.000 0.442 4 M N 3.229 122.851 119.600 0.036 0.000 2.047 4 M HA 0.348 4.828 4.480 -0.000 0.000 0.342 4 M C 0.085 176.436 176.300 0.085 0.000 1.058 4 M CA -0.375 54.953 55.300 0.047 0.000 0.991 4 M CB 0.535 33.146 32.600 0.018 0.000 1.474 4 M HN 0.686 nan 8.290 nan 0.000 0.419 5 T N 3.230 117.838 114.554 0.091 0.000 2.747 5 T HA 0.301 4.651 4.350 -0.000 0.000 0.301 5 T C 0.125 174.901 174.700 0.127 0.000 0.952 5 T CA -0.257 61.903 62.100 0.101 0.000 0.983 5 T CB 0.764 69.681 68.868 0.082 0.000 0.930 5 T HN 0.514 nan 8.240 nan 0.000 0.494 6 Q N 2.926 122.815 119.800 0.148 0.000 2.271 6 Q HA 0.550 4.890 4.340 -0.000 0.000 0.258 6 Q C -0.490 175.605 176.000 0.158 0.000 0.936 6 Q CA -0.628 55.287 55.803 0.187 0.000 0.909 6 Q CB 0.919 29.793 28.738 0.227 0.000 1.253 6 Q HN 0.791 nan 8.270 nan 0.000 0.440 7 T N 1.095 115.741 114.554 0.154 0.000 2.900 7 T HA 0.668 5.017 4.350 -0.000 0.000 0.303 7 T C -2.783 171.963 174.700 0.076 0.000 1.142 7 T CA -1.707 60.453 62.100 0.100 0.000 1.007 7 T CB 1.866 70.777 68.868 0.071 0.000 1.156 7 T HN 0.397 nan 8.240 nan 0.000 0.490 8 P HA 0.361 nan 4.420 nan 0.000 0.279 8 P C 0.900 178.228 177.300 0.047 0.000 1.276 8 P CA -0.838 62.261 63.100 -0.002 0.000 0.801 8 P CB 1.149 32.790 31.700 -0.100 0.000 1.127 9 L N -0.955 120.316 121.223 0.080 0.000 2.141 9 L HA -0.025 4.315 4.340 -0.000 0.000 0.209 9 L C 0.802 177.833 176.870 0.268 0.000 1.094 9 L CA 1.414 56.364 54.840 0.183 0.000 0.763 9 L CB -0.903 41.304 42.059 0.247 0.000 0.908 9 L HN 0.492 nan 8.230 nan 0.000 0.437 10 Y N -1.902 118.415 120.300 0.030 0.000 2.581 10 Y HA 0.695 5.245 4.550 -0.000 0.000 0.337 10 Y C -1.389 174.522 175.900 0.017 0.000 1.108 10 Y CA -2.312 55.804 58.100 0.026 0.000 1.033 10 Y CB 1.285 39.760 38.460 0.023 0.000 1.318 10 Y HN -0.220 nan 8.280 nan 0.000 0.459 11 L N 4.575 125.801 121.223 0.005 0.000 2.471 11 L HA 0.693 5.032 4.340 -0.000 0.000 0.263 11 L C -3.167 173.700 176.870 -0.005 0.000 0.985 11 L CA -2.520 52.264 54.840 -0.093 0.000 0.868 11 L CB 1.865 43.873 42.059 -0.085 0.000 1.203 11 L HN 0.460 nan 8.230 nan 0.000 0.429 12 P HA 0.423 nan 4.420 nan 0.000 0.282 12 P C -1.142 176.157 177.300 -0.002 0.000 1.274 12 P CA -0.190 62.936 63.100 0.042 0.000 0.770 12 P CB 1.291 33.034 31.700 0.072 0.000 0.867 13 V N 0.366 120.282 119.914 0.004 0.000 3.159 13 V HA 0.702 4.822 4.120 -0.000 0.000 0.308 13 V C -0.459 175.633 176.094 -0.004 0.000 1.190 13 V CA -0.851 61.441 62.300 -0.015 0.000 1.037 13 V CB 2.152 33.955 31.823 -0.034 0.000 1.060 13 V HN 0.258 nan 8.190 nan 0.000 0.437 14 S N 1.864 117.556 115.700 -0.013 0.000 2.565 14 S HA 0.691 5.161 4.470 -0.000 0.000 0.290 14 S C -0.168 174.425 174.600 -0.013 0.000 1.150 14 S CA -0.645 57.550 58.200 -0.007 0.000 1.058 14 S CB 1.185 64.380 63.200 -0.010 0.000 1.032 14 S HN 0.729 nan 8.310 nan 0.000 0.510 15 L N 2.187 123.406 121.223 -0.006 0.000 2.525 15 L HA 0.251 4.591 4.340 -0.000 0.000 0.278 15 L C 1.567 178.424 176.870 -0.020 0.000 1.218 15 L CA 0.738 55.572 54.840 -0.010 0.000 0.878 15 L CB -0.220 41.839 42.059 -0.000 0.000 1.127 15 L HN 1.095 nan 8.230 nan 0.000 0.492 16 G N 1.560 110.341 108.800 -0.032 0.000 2.234 16 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.235 16 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.235 16 G C 0.116 174.985 174.900 -0.051 0.000 0.997 16 G CA -0.213 44.864 45.100 -0.039 0.000 0.623 16 G HN 0.600 nan 8.290 nan 0.000 0.514 17 D N 0.795 121.163 120.400 -0.053 0.000 2.358 17 D HA 0.456 5.096 4.640 -0.000 0.000 0.244 17 D C 0.598 176.845 176.300 -0.087 0.000 1.163 17 D CA 0.025 53.988 54.000 -0.062 0.000 0.945 17 D CB 0.618 41.386 40.800 -0.054 0.000 1.152 17 D HN 0.273 nan 8.370 nan 0.000 0.451 18 Q N -0.015 119.730 119.800 -0.092 0.000 2.221 18 Q HA 0.591 4.931 4.340 -0.000 0.000 0.242 18 Q C -1.442 174.480 176.000 -0.129 0.000 0.940 18 Q CA -0.629 55.103 55.803 -0.118 0.000 0.896 18 Q CB 1.605 30.282 28.738 -0.102 0.000 1.226 18 Q HN 0.484 nan 8.270 nan 0.000 0.463 19 A N 1.680 124.400 122.820 -0.168 0.000 2.515 19 A HA 0.721 5.041 4.320 -0.000 0.000 0.298 19 A C -1.305 176.157 177.584 -0.203 0.000 1.059 19 A CA -0.476 51.452 52.037 -0.180 0.000 0.698 19 A CB 1.873 20.745 19.000 -0.212 0.000 1.289 19 A HN 0.613 nan 8.150 nan 0.000 0.404 20 S N 0.659 116.251 115.700 -0.180 0.000 2.571 20 S HA 0.691 5.161 4.470 -0.000 0.000 0.284 20 S C -0.929 173.573 174.600 -0.163 0.000 1.128 20 S CA -0.272 57.822 58.200 -0.176 0.000 0.970 20 S CB 0.976 64.105 63.200 -0.119 0.000 1.039 20 S HN 0.547 nan 8.310 nan 0.000 0.485 21 I N 1.970 122.418 120.570 -0.203 0.000 2.498 21 I HA 0.494 4.664 4.170 -0.000 0.000 0.290 21 I C -0.046 176.088 176.117 0.029 0.000 1.032 21 I CA -0.449 60.785 61.300 -0.109 0.000 1.073 21 I CB 2.184 40.074 38.000 -0.182 0.000 1.251 21 I HN 0.531 nan 8.210 nan 0.000 0.426 22 S N 4.572 120.375 115.700 0.172 0.000 2.638 22 S HA 0.700 5.170 4.470 -0.000 0.000 0.298 22 S C -1.170 173.666 174.600 0.394 0.000 1.111 22 S CA -0.388 57.972 58.200 0.267 0.000 1.027 22 S CB 1.686 64.972 63.200 0.143 0.000 1.064 22 S HN 0.779 nan 8.310 nan 0.000 0.525 23 c N 4.520 123.351 118.600 0.384 0.000 2.716 23 c HA 0.719 5.289 4.570 -0.000 0.000 0.366 23 c C -1.077 173.171 174.090 0.265 0.000 1.073 23 c CA -0.627 55.878 56.329 0.293 0.000 1.260 23 c CB 0.386 43.019 42.510 0.205 0.000 1.755 23 c HN 1.099 nan 8.230 nan 0.000 0.475 24 R N 3.767 124.376 120.500 0.181 0.000 2.599 24 R HA 0.801 5.141 4.340 -0.000 0.000 0.295 24 R C -0.550 175.831 176.300 0.135 0.000 0.963 24 R CA -0.101 56.089 56.100 0.150 0.000 0.883 24 R CB 1.708 32.060 30.300 0.086 0.000 1.171 24 R HN 0.778 nan 8.270 nan 0.000 0.450 25 S N 1.425 117.220 115.700 0.158 0.000 2.578 25 S HA 0.118 4.587 4.470 -0.000 0.000 0.283 25 S C 0.930 175.576 174.600 0.076 0.000 1.195 25 S CA -0.356 57.912 58.200 0.114 0.000 1.050 25 S CB 1.748 65.038 63.200 0.152 0.000 1.012 25 S HN 0.792 nan 8.310 nan 0.000 0.511 26 S N 1.415 117.145 115.700 0.050 0.000 2.515 26 S HA 0.069 4.538 4.470 -0.000 0.000 0.231 26 S C 0.477 175.094 174.600 0.029 0.000 0.987 26 S CA 0.075 58.295 58.200 0.034 0.000 0.936 26 S CB -0.514 62.700 63.200 0.023 0.000 0.766 26 S HN 0.824 nan 8.310 nan 0.000 0.528 27 Q N 0.302 120.127 119.800 0.041 0.000 2.626 27 Q HA 0.382 4.722 4.340 -0.000 0.000 0.300 27 Q C -1.127 174.922 176.000 0.080 0.000 0.988 27 Q CA -0.782 55.043 55.803 0.037 0.000 0.761 27 Q CB 1.678 30.417 28.738 0.001 0.000 1.494 27 Q HN 0.384 nan 8.270 nan 0.000 0.439 28 T N -1.315 113.289 114.554 0.084 0.000 2.918 28 T HA 0.457 4.807 4.350 -0.000 0.000 0.302 28 T C 0.618 175.445 174.700 0.212 0.000 1.045 28 T CA -0.427 61.754 62.100 0.134 0.000 1.114 28 T CB 0.001 68.935 68.868 0.110 0.000 0.965 28 T HN 0.567 nan 8.240 nan 0.000 0.540 29 I N -0.528 120.155 120.570 0.188 0.000 3.064 29 I HA 0.512 4.682 4.170 -0.000 0.000 0.340 29 I C -0.921 175.187 176.117 -0.016 0.000 1.405 29 I CA -1.095 60.267 61.300 0.103 0.000 0.912 29 I CB 0.394 38.384 38.000 -0.017 0.000 1.993 29 I HN 0.253 nan 8.210 nan 0.000 0.547 30 V N 2.564 122.511 119.914 0.056 0.000 2.394 30 V HA 0.284 4.404 4.120 -0.000 0.000 0.282 30 V C 0.489 176.549 176.094 -0.056 0.000 1.031 30 V CA -0.397 61.906 62.300 0.005 0.000 0.881 30 V CB 1.065 32.922 31.823 0.057 0.000 0.982 30 V HN 0.504 nan 8.190 nan 0.000 0.451 31 H N 4.253 123.237 119.070 -0.145 0.000 2.671 31 H HA 0.133 4.689 4.556 -0.000 0.000 0.372 31 H C 0.858 176.197 175.328 0.017 0.000 1.227 31 H CA -0.230 55.772 56.048 -0.077 0.000 1.426 31 H CB 1.089 30.927 29.762 0.127 0.000 1.480 31 H HN 0.628 nan 8.280 nan 0.000 0.611 32 N N 1.662 120.136 118.700 -0.376 0.000 2.348 32 N HA -0.196 4.544 4.740 -0.000 0.000 0.185 32 N C 0.951 176.479 175.510 0.030 0.000 1.019 32 N CA 1.214 54.179 53.050 -0.141 0.000 0.880 32 N CB -0.249 38.118 38.487 -0.200 0.000 0.965 32 N HN 0.604 nan 8.380 nan 0.000 0.437 33 N N -0.720 118.102 118.700 0.202 0.000 2.383 33 N HA 0.118 4.858 4.740 -0.000 0.000 0.192 33 N C 1.089 176.668 175.510 0.115 0.000 1.141 33 N CA 0.686 53.852 53.050 0.193 0.000 0.851 33 N CB -0.010 38.647 38.487 0.282 0.000 0.976 33 N HN 0.164 nan 8.380 nan 0.000 0.465 34 G N -0.670 108.181 108.800 0.085 0.000 2.225 34 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.254 34 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.254 34 G C -0.381 174.501 174.900 -0.030 0.000 0.988 34 G CA 0.002 45.120 45.100 0.029 0.000 0.625 34 G HN 0.556 nan 8.290 nan 0.000 0.527 35 N N 0.462 119.109 118.700 -0.089 0.000 2.524 35 N HA 0.517 5.257 4.740 -0.000 0.000 0.283 35 N C -0.586 174.661 175.510 -0.438 0.000 1.142 35 N CA 0.094 52.945 53.050 -0.332 0.000 0.984 35 N CB 0.870 38.983 38.487 -0.623 0.000 1.155 35 N HN 0.059 nan 8.380 nan 0.000 0.467 36 T N 2.298 116.604 114.554 -0.413 0.000 2.801 36 T HA 0.171 4.520 4.350 -0.000 0.000 0.306 36 T C -0.635 173.818 174.700 -0.413 0.000 1.020 36 T CA -0.294 61.623 62.100 -0.305 0.000 0.948 36 T CB -0.181 68.617 68.868 -0.117 0.000 0.962 36 T HN 0.329 nan 8.240 nan 0.000 0.465 37 Y N 3.522 123.738 120.300 -0.141 0.000 2.735 37 Y HA 0.273 4.823 4.550 -0.000 0.000 0.354 37 Y C 0.405 176.169 175.900 -0.227 0.000 1.288 37 Y CA -0.964 57.054 58.100 -0.138 0.000 1.836 37 Y CB -0.042 38.337 38.460 -0.134 0.000 1.920 37 Y HN 0.358 nan 8.280 nan 0.000 0.438 38 L N 2.573 123.666 121.223 -0.217 0.000 2.264 38 L HA 0.477 4.816 4.340 -0.000 0.000 0.289 38 L C -0.681 176.049 176.870 -0.234 0.000 1.044 38 L CA -0.273 54.323 54.840 -0.406 0.000 0.807 38 L CB 0.911 42.470 42.059 -0.833 0.000 1.192 38 L HN 0.372 nan 8.230 nan 0.000 0.425 39 E N 4.016 124.100 120.200 -0.192 0.000 2.299 39 E HA 0.518 4.868 4.350 -0.000 0.000 0.265 39 E C -1.722 174.637 176.600 -0.402 0.000 0.911 39 E CA -0.068 56.218 56.400 -0.190 0.000 0.789 39 E CB 1.595 31.197 29.700 -0.163 0.000 1.246 39 E HN 0.466 nan 8.360 nan 0.000 0.427 40 W N 1.322 122.480 121.300 -0.237 0.000 2.656 40 W HA 0.504 5.164 4.660 -0.000 0.000 0.327 40 W C -0.946 175.380 176.519 -0.322 0.000 1.041 40 W CA -0.446 56.844 57.345 -0.091 0.000 1.229 40 W CB 1.005 30.499 29.460 0.056 0.000 1.397 40 W HN 0.426 nan 8.180 nan 0.000 0.479 41 Y N 2.796 123.337 120.300 0.401 0.000 2.562 41 Y HA 0.687 5.237 4.550 -0.000 0.000 0.343 41 Y C -0.562 175.437 175.900 0.166 0.000 1.025 41 Y CA -1.421 56.809 58.100 0.216 0.000 1.082 41 Y CB 1.768 40.330 38.460 0.171 0.000 1.264 41 Y HN 0.173 nan 8.280 nan 0.000 0.478 42 L N 2.531 123.826 121.223 0.120 0.000 2.409 42 L HA 0.499 4.838 4.340 -0.000 0.000 0.272 42 L C -1.146 175.671 176.870 -0.088 0.000 0.980 42 L CA -0.637 54.057 54.840 -0.243 0.000 0.826 42 L CB 2.019 43.777 42.059 -0.502 0.000 1.268 42 L HN 0.725 nan 8.230 nan 0.000 0.407 43 Q N 4.601 124.358 119.800 -0.072 0.000 2.425 43 Q HA 0.392 4.732 4.340 -0.000 0.000 0.254 43 Q C -0.982 174.991 176.000 -0.046 0.000 1.032 43 Q CA -0.600 55.198 55.803 -0.007 0.000 0.798 43 Q CB 0.912 29.701 28.738 0.085 0.000 1.210 43 Q HN 0.673 nan 8.270 nan 0.000 0.491 44 K N 3.926 124.301 120.400 -0.043 0.000 2.258 44 K HA 0.241 4.561 4.320 -0.000 0.000 0.264 44 K C -2.383 174.216 176.600 -0.003 0.000 1.007 44 K CA -1.632 54.642 56.287 -0.021 0.000 0.941 44 K CB 0.277 32.773 32.500 -0.006 0.000 0.966 44 K HN 0.446 nan 8.250 nan 0.000 0.480 45 P HA -0.112 nan 4.420 nan 0.000 0.258 45 P C 0.284 177.588 177.300 0.006 0.000 1.172 45 P CA 1.114 64.220 63.100 0.010 0.000 0.762 45 P CB 0.204 31.914 31.700 0.016 0.000 0.764 46 G N 2.055 110.857 108.800 0.002 0.000 2.198 46 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 46 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 46 G C -0.079 174.818 174.900 -0.005 0.000 1.025 46 G CA -0.124 44.975 45.100 -0.002 0.000 0.769 46 G HN 0.577 nan 8.290 nan 0.000 0.507 47 Q N -0.722 119.073 119.800 -0.007 0.000 2.484 47 Q HA 0.624 4.964 4.340 -0.000 0.000 0.285 47 Q C -0.202 175.786 176.000 -0.020 0.000 1.097 47 Q CA -0.760 55.037 55.803 -0.010 0.000 0.802 47 Q CB 1.684 30.419 28.738 -0.005 0.000 1.444 47 Q HN 0.190 nan 8.270 nan 0.000 0.429 48 S N 2.297 117.983 115.700 -0.024 0.000 2.549 48 S HA 0.197 4.666 4.470 -0.000 0.000 0.283 48 S C -2.230 172.348 174.600 -0.037 0.000 1.320 48 S CA -0.786 57.389 58.200 -0.041 0.000 1.058 48 S CB 0.041 63.217 63.200 -0.039 0.000 0.882 48 S HN 0.293 nan 8.310 nan 0.000 0.498 49 P HA 0.093 nan 4.420 nan 0.000 0.268 49 P C -0.642 176.656 177.300 -0.002 0.000 1.208 49 P CA -0.186 62.894 63.100 -0.033 0.000 0.777 49 P CB 0.294 31.925 31.700 -0.115 0.000 0.875 50 Q N 1.296 121.138 119.800 0.069 0.000 2.397 50 Q HA 0.560 4.900 4.340 -0.000 0.000 0.275 50 Q C -1.277 174.822 176.000 0.165 0.000 1.090 50 Q CA -1.274 54.580 55.803 0.084 0.000 0.809 50 Q CB 1.337 30.101 28.738 0.043 0.000 1.362 50 Q HN 0.157 nan 8.270 nan 0.000 0.431 51 L N 2.959 124.213 121.223 0.053 0.000 2.416 51 L HA 0.177 4.517 4.340 -0.000 0.000 0.272 51 L C -0.460 176.354 176.870 -0.094 0.000 1.161 51 L CA 0.420 55.154 54.840 -0.177 0.000 0.845 51 L CB 0.401 42.112 42.059 -0.581 0.000 1.119 51 L HN 0.971 nan 8.230 nan 0.000 0.464 52 L N 4.613 125.778 121.223 -0.098 0.000 2.588 52 L HA 0.336 4.676 4.340 -0.000 0.000 0.194 52 L C -0.187 176.751 176.870 0.113 0.000 1.070 52 L CA -0.086 54.751 54.840 -0.005 0.000 0.852 52 L CB 0.274 42.285 42.059 -0.080 0.000 1.199 52 L HN 0.415 nan 8.230 nan 0.000 0.486 53 I N 0.004 120.646 120.570 0.120 0.000 2.582 53 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 53 I C -1.121 175.089 176.117 0.155 0.000 1.066 53 I CA -0.622 60.782 61.300 0.174 0.000 1.053 53 I CB 1.759 39.925 38.000 0.277 0.000 1.241 53 I HN 0.027 nan 8.210 nan 0.000 0.421 54 Y N 2.191 122.525 120.300 0.057 0.000 2.576 54 Y HA 0.578 5.128 4.550 -0.000 0.000 0.346 54 Y C 0.156 176.089 175.900 0.055 0.000 1.018 54 Y CA -1.855 56.263 58.100 0.029 0.000 1.050 54 Y CB 1.075 39.557 38.460 0.036 0.000 1.280 54 Y HN 0.567 nan 8.280 nan 0.000 0.474 55 K N 2.321 122.780 120.400 0.098 0.000 3.278 55 K HA -0.228 4.092 4.320 -0.000 0.000 0.270 55 K C 0.258 176.799 176.600 -0.099 0.000 0.955 55 K CA 0.892 57.148 56.287 -0.052 0.000 0.723 55 K CB -1.415 31.062 32.500 -0.038 0.000 1.382 55 K HN 0.864 nan 8.250 nan 0.000 0.461 56 V N -3.309 116.570 119.914 -0.058 0.000 0.489 56 V HA -0.467 3.653 4.120 -0.000 0.000 0.092 56 V C 1.155 177.315 176.094 0.110 0.000 2.367 56 V CA 2.568 64.898 62.300 0.049 0.000 3.630 56 V CB -1.356 30.531 31.823 0.107 0.000 0.914 56 V HN 0.858 nan 8.190 nan 0.000 0.957 57 S N -1.438 114.263 115.700 0.003 0.000 2.847 57 S HA 0.286 4.756 4.470 -0.000 0.000 0.254 57 S C 0.048 174.591 174.600 -0.095 0.000 1.039 57 S CA -0.099 58.101 58.200 -0.000 0.000 1.113 57 S CB 0.119 63.328 63.200 0.014 0.000 1.092 57 S HN 0.675 nan 8.310 nan 0.000 0.620 58 N N 2.938 121.471 118.700 -0.278 0.000 2.422 58 N HA 0.257 4.997 4.740 -0.000 0.000 0.264 58 N C -0.606 174.723 175.510 -0.301 0.000 1.063 58 N CA -0.189 52.584 53.050 -0.462 0.000 0.959 58 N CB 0.969 38.801 38.487 -1.091 0.000 1.087 58 N HN 0.343 nan 8.380 nan 0.000 0.483 59 R N 1.503 121.982 120.500 -0.036 0.000 2.389 59 R HA 0.158 4.498 4.340 -0.000 0.000 0.295 59 R C 0.128 176.626 176.300 0.331 0.000 1.075 59 R CA -0.357 55.824 56.100 0.135 0.000 1.005 59 R CB 0.519 30.884 30.300 0.110 0.000 0.987 59 R HN 0.404 nan 8.270 nan 0.000 0.452 60 F N 1.898 121.985 119.950 0.229 0.000 2.444 60 F HA 0.019 4.546 4.527 -0.000 0.000 0.331 60 F C 0.607 176.479 175.800 0.119 0.000 1.167 60 F CA -0.537 57.603 58.000 0.233 0.000 1.262 60 F CB 0.791 39.870 39.000 0.132 0.000 1.196 60 F HN 0.574 nan 8.300 nan 0.000 0.583 61 S N 2.549 117.860 115.700 -0.648 0.000 2.558 61 S HA 0.354 4.824 4.470 -0.000 0.000 0.293 61 S C 1.024 175.463 174.600 -0.269 0.000 1.292 61 S CA -0.037 57.895 58.200 -0.447 0.000 1.063 61 S CB 0.227 63.086 63.200 -0.568 0.000 0.831 61 S HN 1.893 nan 8.310 nan 0.000 0.499 62 G N 1.271 110.005 108.800 -0.109 0.000 2.205 62 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.261 62 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.261 62 G C 0.103 175.015 174.900 0.021 0.000 0.980 62 G CA -0.029 45.049 45.100 -0.036 0.000 0.632 62 G HN 1.233 nan 8.290 nan 0.000 0.533 63 V N 2.798 122.737 119.914 0.042 0.000 2.508 63 V HA 0.395 4.514 4.120 -0.000 0.000 0.281 63 V C -1.046 175.120 176.094 0.121 0.000 1.041 63 V CA -1.022 61.317 62.300 0.064 0.000 1.016 63 V CB 1.066 32.930 31.823 0.068 0.000 0.984 63 V HN 0.200 nan 8.190 nan 0.000 0.478 64 P HA 0.103 nan 4.420 nan 0.000 0.269 64 P C 0.193 177.643 177.300 0.250 0.000 1.209 64 P CA -0.263 62.975 63.100 0.231 0.000 0.776 64 P CB 0.420 32.302 31.700 0.303 0.000 0.876 65 D N 1.431 121.915 120.400 0.140 0.000 2.378 65 D HA -0.117 4.522 4.640 -0.000 0.000 0.227 65 D C 1.150 177.490 176.300 0.067 0.000 1.012 65 D CA 0.797 54.858 54.000 0.101 0.000 0.905 65 D CB -0.390 40.441 40.800 0.053 0.000 0.895 65 D HN 0.281 nan 8.370 nan 0.000 0.532 66 R N -0.728 119.797 120.500 0.042 0.000 2.189 66 R HA 0.050 4.390 4.340 -0.000 0.000 0.223 66 R C 0.015 176.174 176.300 -0.236 0.000 1.092 66 R CA 0.416 56.435 56.100 -0.135 0.000 0.989 66 R CB -0.213 29.938 30.300 -0.249 0.000 0.876 66 R HN 0.197 nan 8.270 nan 0.000 0.457 67 F N 0.702 120.645 119.950 -0.013 0.000 2.408 67 F HA 0.206 4.733 4.527 -0.000 0.000 0.344 67 F C 0.507 176.281 175.800 -0.044 0.000 1.112 67 F CA -0.563 57.417 58.000 -0.034 0.000 1.096 67 F CB 1.530 40.540 39.000 0.016 0.000 1.129 67 F HN -0.145 nan 8.300 nan 0.000 0.486 68 S N 1.318 117.058 115.700 0.067 0.000 2.546 68 S HA 0.910 5.379 4.470 -0.000 0.000 0.274 68 S C -0.660 173.922 174.600 -0.031 0.000 1.121 68 S CA -0.886 57.328 58.200 0.023 0.000 0.887 68 S CB 1.740 64.935 63.200 -0.007 0.000 1.094 68 S HN 0.913 nan 8.310 nan 0.000 0.474 69 G N 0.523 109.333 108.800 0.016 0.000 2.482 69 G HA2 0.757 4.717 3.960 -0.000 0.000 0.317 69 G HA3 0.757 4.717 3.960 -0.000 0.000 0.317 69 G C -0.632 174.335 174.900 0.110 0.000 1.241 69 G CA -0.492 44.645 45.100 0.061 0.000 0.967 69 G HN 1.568 nan 8.290 nan 0.000 0.482 70 S N -0.671 115.134 115.700 0.176 0.000 2.688 70 S HA 0.962 5.432 4.470 -0.000 0.000 0.275 70 S C -0.173 174.575 174.600 0.246 0.000 1.175 70 S CA -0.078 58.216 58.200 0.158 0.000 0.818 70 S CB 1.664 64.906 63.200 0.069 0.000 1.157 70 S HN 2.579 nan 8.310 nan 0.000 0.482 71 G N -0.345 108.534 108.800 0.132 0.000 2.334 71 G HA2 0.451 4.411 3.960 -0.000 0.000 0.566 71 G HA3 0.451 4.411 3.960 -0.000 0.000 0.566 71 G C -1.021 173.801 174.900 -0.129 0.000 1.413 71 G CA -0.195 44.879 45.100 -0.043 0.000 0.993 71 G HN 1.468 nan 8.290 nan 0.000 0.642 72 S N -1.230 114.195 115.700 -0.459 0.000 2.588 72 S HA 0.871 5.340 4.470 -0.000 0.000 0.269 72 S C 1.023 175.395 174.600 -0.380 0.000 1.157 72 S CA 0.894 58.938 58.200 -0.261 0.000 0.824 72 S CB 1.203 64.343 63.200 -0.100 0.000 1.126 72 S HN 2.817 nan 8.310 nan 0.000 0.464 73 G N 1.896 110.623 108.800 -0.122 0.000 3.099 73 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.331 73 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.331 73 G C 0.670 175.542 174.900 -0.048 0.000 1.216 73 G CA 1.792 46.854 45.100 -0.064 0.000 0.977 73 G HN 1.784 nan 8.290 nan 0.000 0.600 74 T N -2.827 111.628 114.554 -0.165 0.000 3.275 74 T HA 0.500 4.850 4.350 -0.000 0.000 0.298 74 T C -0.321 174.265 174.700 -0.190 0.000 0.988 74 T CA 0.783 62.855 62.100 -0.047 0.000 0.936 74 T CB 0.870 69.750 68.868 0.019 0.000 1.159 74 T HN 0.508 nan 8.240 nan 0.000 0.519 75 D N 0.670 120.708 120.400 -0.603 0.000 2.620 75 D HA 0.527 5.166 4.640 -0.000 0.000 0.252 75 D C -1.483 174.350 176.300 -0.778 0.000 1.207 75 D CA -0.272 53.462 54.000 -0.442 0.000 0.884 75 D CB 1.477 42.133 40.800 -0.239 0.000 1.262 75 D HN 0.174 nan 8.370 nan 0.000 0.552 76 F N 0.497 120.526 119.950 0.131 0.000 2.576 76 F HA 0.460 4.987 4.527 -0.000 0.000 0.313 76 F C 0.480 176.483 175.800 0.339 0.000 1.078 76 F CA -0.558 57.573 58.000 0.219 0.000 0.921 76 F CB 2.490 41.621 39.000 0.219 0.000 1.232 76 F HN -0.084 nan 8.300 nan 0.000 0.459 77 T N 2.928 117.762 114.554 0.467 0.000 2.912 77 T HA 0.576 4.925 4.350 -0.000 0.000 0.299 77 T C -1.768 172.900 174.700 -0.055 0.000 1.052 77 T CA -0.510 61.727 62.100 0.228 0.000 0.996 77 T CB 1.957 70.867 68.868 0.070 0.000 1.070 77 T HN 0.475 nan 8.240 nan 0.000 0.465 78 L N 3.126 124.016 121.223 -0.554 0.000 2.313 78 L HA 0.677 5.017 4.340 -0.000 0.000 0.283 78 L C -0.864 175.723 176.870 -0.471 0.000 1.013 78 L CA -0.196 54.123 54.840 -0.868 0.000 0.816 78 L CB 0.842 41.822 42.059 -1.799 0.000 1.236 78 L HN 0.486 nan 8.230 nan 0.000 0.419 79 K N 6.042 126.261 120.400 -0.302 0.000 2.316 79 K HA 0.621 4.940 4.320 -0.000 0.000 0.251 79 K C -1.287 175.159 176.600 -0.256 0.000 0.934 79 K CA -0.614 55.529 56.287 -0.240 0.000 0.802 79 K CB 2.390 34.792 32.500 -0.162 0.000 1.171 79 K HN 0.542 nan 8.250 nan 0.000 0.426 80 I N 2.489 122.872 120.570 -0.311 0.000 2.420 80 I HA 0.015 4.185 4.170 -0.000 0.000 0.282 80 I C 1.331 177.266 176.117 -0.303 0.000 1.019 80 I CA -0.304 60.733 61.300 -0.439 0.000 1.130 80 I CB 1.750 39.434 38.000 -0.526 0.000 1.262 80 I HN 0.774 nan 8.210 nan 0.000 0.454 81 S N 5.761 121.306 115.700 -0.258 0.000 2.359 81 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 81 S C 0.956 175.462 174.600 -0.156 0.000 1.035 81 S CA 0.865 58.962 58.200 -0.171 0.000 1.018 81 S CB -0.038 63.084 63.200 -0.131 0.000 0.876 81 S HN 0.656 nan 8.310 nan 0.000 0.448 82 R N 0.513 120.904 120.500 -0.181 0.000 2.518 82 R HA 0.497 4.836 4.340 -0.000 0.000 0.296 82 R C -1.751 174.452 176.300 -0.160 0.000 1.080 82 R CA -0.441 55.577 56.100 -0.138 0.000 0.922 82 R CB 2.167 32.410 30.300 -0.095 0.000 1.184 82 R HN 0.086 nan 8.270 nan 0.000 0.445 83 V N 3.105 122.936 119.914 -0.138 0.000 2.585 83 V HA 0.052 4.172 4.120 -0.000 0.000 0.296 83 V C 0.578 176.642 176.094 -0.051 0.000 1.035 83 V CA 0.458 62.692 62.300 -0.111 0.000 1.084 83 V CB 0.894 32.671 31.823 -0.077 0.000 0.953 83 V HN 0.687 nan 8.190 nan 0.000 0.483 84 E N 2.293 122.483 120.200 -0.016 0.000 2.281 84 E HA 0.593 4.943 4.350 -0.000 0.000 0.262 84 E C 0.966 177.596 176.600 0.051 0.000 0.933 84 E CA -0.318 56.093 56.400 0.019 0.000 0.809 84 E CB 1.871 31.590 29.700 0.031 0.000 1.242 84 E HN 0.636 nan 8.360 nan 0.000 0.418 85 A N 1.743 124.591 122.820 0.046 0.000 1.927 85 A HA -0.238 4.081 4.320 -0.000 0.000 0.220 85 A C 1.715 179.343 177.584 0.073 0.000 1.185 85 A CA 2.021 54.090 52.037 0.053 0.000 0.639 85 A CB -0.549 18.475 19.000 0.040 0.000 0.820 85 A HN 0.704 nan 8.150 nan 0.000 0.451 86 E N 0.001 120.252 120.200 0.085 0.000 2.511 86 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 86 E C -0.130 176.558 176.600 0.147 0.000 1.066 86 E CA 0.981 57.441 56.400 0.099 0.000 0.871 86 E CB -0.362 29.394 29.700 0.093 0.000 0.863 86 E HN 0.580 nan 8.360 nan 0.000 0.520 87 D N 1.040 121.554 120.400 0.191 0.000 2.339 87 D HA 0.131 4.770 4.640 -0.000 0.000 0.217 87 D C 0.711 177.190 176.300 0.299 0.000 1.050 87 D CA -0.018 54.175 54.000 0.320 0.000 0.856 87 D CB 0.314 41.336 40.800 0.369 0.000 0.922 87 D HN 0.217 nan 8.370 nan 0.000 0.518 88 L N 0.619 121.953 121.223 0.186 0.000 2.456 88 L HA 0.397 4.737 4.340 -0.000 0.000 0.272 88 L C 1.282 178.226 176.870 0.123 0.000 1.189 88 L CA 0.324 55.264 54.840 0.167 0.000 0.846 88 L CB 0.633 42.756 42.059 0.107 0.000 1.111 88 L HN 0.099 nan 8.230 nan 0.000 0.475 89 G N 3.215 112.095 108.800 0.132 0.000 2.350 89 G HA2 0.175 4.135 3.960 -0.000 0.000 0.276 89 G HA3 0.175 4.135 3.960 -0.000 0.000 0.276 89 G C -1.515 173.410 174.900 0.042 0.000 1.313 89 G CA -0.925 44.195 45.100 0.033 0.000 0.903 89 G HN 0.386 nan 8.290 nan 0.000 0.490 90 I N 0.945 121.474 120.570 -0.067 0.000 2.354 90 I HA 0.447 4.616 4.170 -0.000 0.000 0.292 90 I C -0.837 175.145 176.117 -0.225 0.000 0.989 90 I CA -0.663 60.575 61.300 -0.103 0.000 1.188 90 I CB 1.401 39.295 38.000 -0.176 0.000 1.342 90 I HN 0.374 nan 8.210 nan 0.000 0.457 91 Y N 5.444 125.682 120.300 -0.103 0.000 2.352 91 Y HA 0.517 5.067 4.550 -0.000 0.000 0.326 91 Y C -0.659 175.239 175.900 -0.004 0.000 1.166 91 Y CA -0.330 57.817 58.100 0.079 0.000 1.182 91 Y CB 1.209 39.780 38.460 0.186 0.000 1.216 91 Y HN 0.316 nan 8.280 nan 0.000 0.474 92 Y N 0.623 121.246 120.300 0.538 0.000 2.470 92 Y HA 0.490 5.039 4.550 -0.000 0.000 0.341 92 Y C -0.230 175.896 175.900 0.377 0.000 1.021 92 Y CA -1.558 56.815 58.100 0.454 0.000 1.025 92 Y CB 1.366 40.070 38.460 0.407 0.000 1.266 92 Y HN 0.777 nan 8.280 nan 0.000 0.448 93 c N 1.158 119.883 118.600 0.209 0.000 2.335 93 c HA 0.894 5.463 4.570 -0.000 0.000 0.363 93 c C -0.687 173.408 174.090 0.008 0.000 1.198 93 c CA -1.159 54.900 56.329 -0.451 0.000 2.279 93 c CB 0.757 42.647 42.510 -1.033 0.000 2.334 93 c HN 0.812 nan 8.230 nan 0.000 0.559 94 F N 1.612 121.341 119.950 -0.368 0.000 2.650 94 F HA 0.587 5.114 4.527 -0.000 0.000 0.310 94 F C -1.355 174.209 175.800 -0.393 0.000 1.112 94 F CA -0.417 57.343 58.000 -0.400 0.000 0.986 94 F CB 1.599 40.398 39.000 -0.334 0.000 1.285 94 F HN 0.863 nan 8.300 nan 0.000 0.440 95 Q N 3.343 122.429 119.800 -1.191 0.000 2.340 95 Q HA 0.692 5.031 4.340 -0.000 0.000 0.268 95 Q C -0.744 174.475 176.000 -1.302 0.000 1.031 95 Q CA -0.621 54.626 55.803 -0.926 0.000 0.804 95 Q CB 1.890 30.318 28.738 -0.517 0.000 1.286 95 Q HN 0.923 nan 8.270 nan 0.000 0.448 96 G N 1.146 109.494 108.800 -0.753 0.000 3.993 96 G HA2 0.196 4.156 3.960 -0.000 0.000 0.294 96 G HA3 0.196 4.156 3.960 -0.000 0.000 0.294 96 G C 0.112 174.919 174.900 -0.155 0.000 1.043 96 G CA -0.206 44.616 45.100 -0.465 0.000 0.839 96 G HN 0.564 nan 8.290 nan 0.000 0.516 97 S N 0.053 115.670 115.700 -0.138 0.000 2.439 97 S HA 0.159 4.628 4.470 -0.000 0.000 0.224 97 S C 0.499 174.960 174.600 -0.232 0.000 1.029 97 S CA 0.337 58.504 58.200 -0.055 0.000 0.946 97 S CB 0.110 63.150 63.200 -0.266 0.000 0.797 97 S HN 0.465 nan 8.310 nan 0.000 0.504 98 H N -0.958 118.141 119.070 0.049 0.000 2.717 98 H HA 0.356 4.911 4.556 -0.000 0.000 0.366 98 H C -1.341 174.005 175.328 0.031 0.000 1.132 98 H CA -1.084 54.993 56.048 0.049 0.000 1.180 98 H CB 1.004 30.769 29.762 0.006 0.000 1.678 98 H HN 0.150 nan 8.280 nan 0.000 0.537 99 F N 5.212 125.225 119.950 0.104 0.000 2.396 99 F HA 0.317 4.843 4.527 -0.000 0.000 0.343 99 F C -1.793 174.025 175.800 0.029 0.000 1.104 99 F CA -1.468 56.557 58.000 0.042 0.000 1.161 99 F CB 0.864 39.886 39.000 0.037 0.000 1.146 99 F HN 0.328 nan 8.300 nan 0.000 0.522 100 P HA 0.285 nan 4.420 nan 0.000 0.282 100 P C -2.945 174.022 177.300 -0.554 0.000 1.249 100 P CA -1.680 60.669 63.100 -1.253 0.000 0.806 100 P CB 0.807 31.889 31.700 -1.030 0.000 0.984 101 P HA 0.056 nan 4.420 nan 0.000 0.268 101 P C -0.272 176.798 177.300 -0.385 0.000 1.205 101 P CA 0.402 63.236 63.100 -0.443 0.000 0.771 101 P CB 0.396 31.937 31.700 -0.266 0.000 0.858 102 T N -0.176 114.066 114.554 -0.519 0.000 2.916 102 T HA 0.719 5.069 4.350 -0.000 0.000 0.292 102 T C -0.642 173.865 174.700 -0.322 0.000 1.055 102 T CA -0.621 61.324 62.100 -0.259 0.000 1.009 102 T CB 0.982 69.763 68.868 -0.145 0.000 1.118 102 T HN 0.130 nan 8.240 nan 0.000 0.497 103 F N -0.079 119.888 119.950 0.029 0.000 2.538 103 F HA 0.696 5.223 4.527 -0.000 0.000 0.325 103 F C 1.187 177.045 175.800 0.095 0.000 1.066 103 F CA -0.774 57.287 58.000 0.101 0.000 0.946 103 F CB 1.800 40.834 39.000 0.055 0.000 1.199 103 F HN 1.000 nan 8.300 nan 0.000 0.473 104 G N -0.043 108.973 108.800 0.361 0.000 2.599 104 G HA2 0.378 4.338 3.960 -0.000 0.000 0.264 104 G HA3 0.378 4.338 3.960 -0.000 0.000 0.264 104 G C 0.918 176.043 174.900 0.376 0.000 1.200 104 G CA -0.272 44.999 45.100 0.285 0.000 0.896 104 G HN 0.946 nan 8.290 nan 0.000 0.536 105 G N -1.243 107.721 108.800 0.274 0.000 2.776 105 G HA2 0.472 4.432 3.960 -0.000 0.000 0.209 105 G HA3 0.472 4.432 3.960 -0.000 0.000 0.209 105 G C 0.978 176.039 174.900 0.268 0.000 1.145 105 G CA 0.937 46.192 45.100 0.259 0.000 0.791 105 G HN 1.949 nan 8.290 nan 0.000 0.530 106 G N -1.855 107.074 108.800 0.215 0.000 2.712 106 G HA2 0.162 4.122 3.960 -0.000 0.000 0.686 106 G HA3 0.162 4.122 3.960 -0.000 0.000 0.686 106 G C -0.613 174.270 174.900 -0.028 0.000 1.181 106 G CA -0.375 44.609 45.100 -0.192 0.000 0.762 106 G HN 0.620 nan 8.290 nan 0.000 0.641 107 T N 1.734 116.271 114.554 -0.029 0.000 2.881 107 T HA 0.491 4.841 4.350 -0.000 0.000 0.291 107 T C 0.109 174.879 174.700 0.116 0.000 0.990 107 T CA -0.633 61.522 62.100 0.093 0.000 0.976 107 T CB 1.594 70.545 68.868 0.138 0.000 0.970 107 T HN 0.707 nan 8.240 nan 0.000 0.438 108 K N 3.983 124.462 120.400 0.132 0.000 2.273 108 K HA 0.362 4.682 4.320 -0.000 0.000 0.287 108 K C -0.567 176.138 176.600 0.175 0.000 1.089 108 K CA -0.709 55.665 56.287 0.145 0.000 0.909 108 K CB 0.280 32.857 32.500 0.127 0.000 1.123 108 K HN 0.361 nan 8.250 nan 0.000 0.473 109 L N 5.749 127.097 121.223 0.208 0.000 2.278 109 L HA 0.192 4.531 4.340 -0.000 0.000 0.287 109 L C -0.604 176.352 176.870 0.144 0.000 1.072 109 L CA 0.537 55.475 54.840 0.163 0.000 0.819 109 L CB 0.467 42.659 42.059 0.221 0.000 1.176 109 L HN 0.705 nan 8.230 nan 0.000 0.435 110 E N 3.873 124.140 120.200 0.112 0.000 2.392 110 E HA 0.461 4.811 4.350 -0.000 0.000 0.269 110 E C -0.937 175.705 176.600 0.071 0.000 0.924 110 E CA -1.150 55.308 56.400 0.095 0.000 0.784 110 E CB 1.939 31.702 29.700 0.105 0.000 1.292 110 E HN 0.407 nan 8.360 nan 0.000 0.447 111 I N 1.368 121.973 120.570 0.058 0.000 2.720 111 I HA 0.467 4.636 4.170 -0.000 0.000 0.287 111 I C 0.115 176.256 176.117 0.041 0.000 1.090 111 I CA 1.043 62.368 61.300 0.042 0.000 1.384 111 I CB 0.653 38.674 38.000 0.035 0.000 1.420 111 I HN 0.950 nan 8.210 nan 0.000 0.575 112 A N 0.000 122.838 122.820 0.029 0.000 2.254 112 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 112 A CA 0.000 52.054 52.037 0.028 0.000 0.836 112 A CB 0.000 19.017 19.000 0.029 0.000 0.831 112 A HN 0.000 nan 8.150 nan 0.000 0.486