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 1skz_1_A DATA FIRST_RESID 7 DATA SEQUENCE GcEEAGcPEG SAcNIITDRc TcSGVRcRVH cPHGFQRSRY GcEFcKcRLE DATA SEQUENCE PMKATcDISE cPEGMMcSRL TNKcDcKIDI NcRKTcPNGL KRDKLGcEYc DATA SEQUENCE EcRP 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 7 G C 0.000 174.902 174.900 0.004 0.000 0.946 7 G CA 0.000 45.103 45.100 0.005 0.000 0.502 8 c N 0.911 119.513 118.600 0.003 0.000 2.799 8 c HA 0.279 4.847 4.570 -0.004 0.000 0.267 8 c C 2.004 176.095 174.090 0.003 0.000 1.257 8 c CA 0.663 56.993 56.329 0.002 0.000 1.702 8 c CB -0.749 41.761 42.510 -0.001 0.000 1.934 8 c HN 0.878 nan 8.230 nan 0.000 0.594 9 E N 2.367 122.569 120.200 0.004 0.000 2.209 9 E HA -0.205 4.142 4.350 -0.004 0.000 0.196 9 E C 1.450 178.053 176.600 0.006 0.000 0.993 9 E CA 1.768 58.171 56.400 0.005 0.000 0.819 9 E CB -0.217 29.487 29.700 0.006 0.000 0.745 9 E HN 0.768 nan 8.360 nan 0.000 0.477 10 E N 1.018 121.221 120.200 0.005 0.000 2.182 10 E HA 0.122 4.470 4.350 -0.004 0.000 0.195 10 E C 2.336 178.939 176.600 0.005 0.000 0.933 10 E CA 0.674 57.077 56.400 0.005 0.000 0.940 10 E CB -0.739 28.964 29.700 0.005 0.000 0.945 10 E HN 0.245 nan 8.360 nan 0.000 0.477 11 A N 1.968 124.791 122.820 0.004 0.000 1.927 11 A HA -0.038 4.279 4.320 -0.004 0.000 0.220 11 A C 1.475 179.061 177.584 0.003 0.000 1.185 11 A CA 2.444 54.483 52.037 0.003 0.000 0.639 11 A CB -1.127 17.875 19.000 0.003 0.000 0.820 11 A HN 0.496 nan 8.150 nan 0.000 0.451 12 G N -3.193 105.609 108.800 0.003 0.000 2.725 12 G HA2 -0.045 3.912 3.960 -0.004 0.000 0.220 12 G HA3 -0.045 3.912 3.960 -0.004 0.000 0.220 12 G C -0.358 174.542 174.900 -0.000 0.000 1.357 12 G CA -0.430 44.671 45.100 0.002 0.000 0.866 12 G HN 1.209 nan 8.290 nan 0.000 0.548 13 c N 0.852 119.451 118.600 -0.002 0.000 2.634 13 c HA 0.763 5.330 4.570 -0.004 0.000 0.313 13 c C -1.731 172.357 174.090 -0.004 0.000 1.198 13 c CA -0.710 55.616 56.329 -0.004 0.000 1.605 13 c CB 1.297 43.801 42.510 -0.010 0.000 2.196 13 c HN 0.894 nan 8.230 nan 0.000 0.486 14 P HA 0.109 nan 4.420 nan 0.000 0.267 14 P C -0.363 176.935 177.300 -0.004 0.000 1.201 14 P CA 0.193 63.291 63.100 -0.002 0.000 0.775 14 P CB 0.351 32.049 31.700 -0.002 0.000 0.854 15 E N 0.570 120.769 120.200 -0.003 0.000 2.502 15 E HA 0.208 4.556 4.350 -0.004 0.000 0.261 15 E C 1.285 177.883 176.600 -0.004 0.000 0.974 15 E CA 1.420 57.818 56.400 -0.003 0.000 0.936 15 E CB -0.323 29.377 29.700 -0.001 0.000 0.926 15 E HN 0.761 nan 8.360 nan 0.000 0.459 16 G N 2.233 111.029 108.800 -0.006 0.000 2.175 16 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.244 16 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.244 16 G C 0.068 174.963 174.900 -0.008 0.000 0.982 16 G CA 0.243 45.340 45.100 -0.006 0.000 0.641 16 G HN 0.844 nan 8.290 nan 0.000 0.527 17 S N -1.032 114.661 115.700 -0.012 0.000 2.588 17 S HA 0.983 5.451 4.470 -0.004 0.000 0.275 17 S C -0.400 174.185 174.600 -0.025 0.000 1.130 17 S CA 0.430 58.621 58.200 -0.016 0.000 0.855 17 S CB 2.465 65.659 63.200 -0.010 0.000 1.116 17 S HN 2.017 nan 8.310 nan 0.000 0.472 18 A N 0.273 123.070 122.820 -0.037 0.000 2.479 18 A HA 0.781 5.099 4.320 -0.004 0.000 0.296 18 A C -0.352 177.206 177.584 -0.043 0.000 1.121 18 A CA -0.760 51.247 52.037 -0.049 0.000 0.743 18 A CB 1.131 20.077 19.000 -0.089 0.000 1.323 18 A HN 1.333 nan 8.150 nan 0.000 0.415 19 c N 1.846 120.424 118.600 -0.037 0.000 2.629 19 c HA 0.332 4.900 4.570 -0.004 0.000 0.410 19 c C 0.382 174.454 174.090 -0.030 0.000 1.339 19 c CA -0.447 55.868 56.329 -0.024 0.000 1.810 19 c CB -1.183 41.319 42.510 -0.013 0.000 2.549 19 c HN 0.730 nan 8.230 nan 0.000 0.589 20 N N 4.866 123.558 118.700 -0.014 0.000 2.408 20 N HA 0.123 4.860 4.740 -0.004 0.000 0.257 20 N C 0.649 176.163 175.510 0.007 0.000 1.064 20 N CA 0.044 53.093 53.050 -0.001 0.000 0.952 20 N CB 0.742 39.240 38.487 0.019 0.000 1.093 20 N HN 0.884 nan 8.380 nan 0.000 0.490 21 I N 4.411 124.985 120.570 0.007 0.000 2.928 21 I HA -0.076 4.091 4.170 -0.004 0.000 0.266 21 I C 1.472 177.599 176.117 0.016 0.000 1.234 21 I CA 0.360 61.666 61.300 0.009 0.000 1.483 21 I CB 0.309 38.313 38.000 0.006 0.000 1.097 21 I HN 0.591 nan 8.210 nan 0.000 0.455 22 I N 0.397 120.983 120.570 0.026 0.000 2.235 22 I HA -0.217 3.951 4.170 -0.004 0.000 0.241 22 I C 2.359 178.496 176.117 0.032 0.000 1.085 22 I CA 1.824 63.144 61.300 0.033 0.000 1.378 22 I CB -0.439 37.591 38.000 0.050 0.000 1.076 22 I HN 0.297 nan 8.210 nan 0.000 0.415 23 T N -3.880 110.695 114.554 0.035 0.000 3.065 23 T HA 0.022 4.370 4.350 -0.004 0.000 0.252 23 T C 0.851 175.563 174.700 0.019 0.000 1.099 23 T CA 0.231 62.349 62.100 0.030 0.000 1.063 23 T CB 0.007 68.895 68.868 0.034 0.000 0.948 23 T HN 0.222 nan 8.240 nan 0.000 0.506 24 D N 1.031 121.441 120.400 0.016 0.000 2.882 24 D HA -0.171 4.466 4.640 -0.004 0.000 0.229 24 D C 0.082 176.387 176.300 0.008 0.000 1.167 24 D CA 0.699 54.705 54.000 0.010 0.000 0.759 24 D CB -0.946 39.860 40.800 0.009 0.000 1.088 24 D HN 0.718 nan 8.370 nan 0.000 0.425 25 R N -0.520 119.985 120.500 0.009 0.000 2.711 25 R HA 0.555 4.892 4.340 -0.004 0.000 0.284 25 R C -0.342 175.959 176.300 0.003 0.000 0.968 25 R CA -0.661 55.443 56.100 0.006 0.000 0.924 25 R CB 1.091 31.395 30.300 0.008 0.000 1.162 25 R HN 0.096 nan 8.270 nan 0.000 0.465 26 c N 3.645 122.244 118.600 -0.001 0.000 3.183 26 c HA 0.124 4.692 4.570 -0.004 0.000 0.545 26 c C 1.441 175.528 174.090 -0.004 0.000 1.044 26 c CA -0.228 56.098 56.329 -0.005 0.000 1.117 26 c CB -1.776 40.731 42.510 -0.006 0.000 1.393 26 c HN 0.808 nan 8.230 nan 0.000 0.611 27 T N -3.841 110.712 114.554 -0.001 0.000 3.092 27 T HA 0.165 4.512 4.350 -0.004 0.000 0.258 27 T C 0.385 175.090 174.700 0.007 0.000 1.031 27 T CA -0.130 61.972 62.100 0.004 0.000 0.925 27 T CB -0.225 68.648 68.868 0.008 0.000 1.036 27 T HN 0.557 nan 8.240 nan 0.000 0.544 28 c N 1.370 119.966 118.600 -0.007 0.000 2.351 28 c HA 0.600 5.168 4.570 -0.004 0.000 0.359 28 c C 2.066 176.145 174.090 -0.018 0.000 1.193 28 c CA -0.509 55.810 56.329 -0.017 0.000 2.270 28 c CB 1.277 43.739 42.510 -0.081 0.000 2.369 28 c HN 0.491 nan 8.230 nan 0.000 0.553 29 S N 0.280 115.981 115.700 0.002 0.000 2.446 29 S HA 0.309 4.776 4.470 -0.004 0.000 0.225 29 S C 0.870 175.449 174.600 -0.035 0.000 1.016 29 S CA 0.951 59.159 58.200 0.012 0.000 0.943 29 S CB -0.381 62.866 63.200 0.079 0.000 0.786 29 S HN 1.481 nan 8.310 nan 0.000 0.508 30 G N 0.777 109.512 108.800 -0.109 0.000 2.699 30 G HA2 -0.146 3.812 3.960 -0.004 0.000 0.686 30 G HA3 -0.146 3.812 3.960 -0.004 0.000 0.686 30 G C -0.642 174.147 174.900 -0.185 0.000 1.301 30 G CA -0.818 44.191 45.100 -0.151 0.000 0.816 30 G HN 0.287 nan 8.290 nan 0.000 0.595 31 V N 1.275 121.026 119.914 -0.272 0.000 2.508 31 V HA 0.342 4.460 4.120 -0.004 0.000 0.281 31 V C 1.285 177.269 176.094 -0.184 0.000 1.041 31 V CA 0.235 62.321 62.300 -0.355 0.000 1.016 31 V CB 1.300 32.669 31.823 -0.756 0.000 0.984 31 V HN 0.688 nan 8.190 nan 0.000 0.478 32 R N 3.050 123.488 120.500 -0.103 0.000 3.081 32 R HA 0.330 4.667 4.340 -0.004 0.000 0.280 32 R C -0.050 176.229 176.300 -0.035 0.000 1.372 32 R CA 0.043 56.118 56.100 -0.042 0.000 1.242 32 R CB -0.221 30.078 30.300 -0.001 0.000 1.316 32 R HN 0.933 nan 8.270 nan 0.000 0.585 33 c N -3.269 115.296 118.600 -0.059 0.000 3.314 33 c HA 0.575 5.142 4.570 -0.004 0.000 0.344 33 c C -0.093 174.024 174.090 0.045 0.000 1.461 33 c CA -1.171 55.160 56.329 0.003 0.000 1.249 33 c CB 1.955 44.482 42.510 0.028 0.000 1.632 33 c HN 0.490 nan 8.230 nan 0.000 0.452 34 R N 0.288 120.850 120.500 0.103 0.000 2.659 34 R HA 0.385 4.723 4.340 -0.004 0.000 0.418 34 R C -0.586 175.825 176.300 0.184 0.000 1.076 34 R CA -0.216 55.971 56.100 0.145 0.000 1.093 34 R CB 1.089 31.444 30.300 0.092 0.000 1.400 34 R HN 0.620 nan 8.270 nan 0.000 0.583 35 V N 1.831 121.888 119.914 0.238 0.000 2.617 35 V HA -0.116 4.001 4.120 -0.004 0.000 0.304 35 V C 0.469 176.651 176.094 0.145 0.000 1.040 35 V CA 0.253 62.677 62.300 0.207 0.000 1.149 35 V CB 0.034 32.002 31.823 0.243 0.000 0.914 35 V HN 0.320 nan 8.190 nan 0.000 0.487 36 H N 4.466 123.540 119.070 0.006 0.000 3.017 36 H HA 0.217 4.771 4.556 -0.004 0.000 0.276 36 H C -0.376 174.859 175.328 -0.156 0.000 1.062 36 H CA -0.188 55.808 56.048 -0.086 0.000 1.486 36 H CB 0.032 29.757 29.762 -0.061 0.000 1.507 36 H HN 0.722 nan 8.280 nan 0.000 0.508 37 c N 9.238 127.342 118.600 -0.825 0.000 2.264 37 c HA 0.184 4.752 4.570 -0.004 0.000 0.322 37 c C -0.911 172.729 174.090 -0.750 0.000 1.210 37 c CA -1.191 54.731 56.329 -0.677 0.000 1.539 37 c CB 1.099 43.192 42.510 -0.695 0.000 2.167 37 c HN 0.808 nan 8.230 nan 0.000 0.463 38 P HA -0.165 nan 4.420 nan 0.000 0.217 38 P C 0.802 177.784 177.300 -0.529 0.000 1.151 38 P CA 1.607 64.403 63.100 -0.505 0.000 0.849 38 P CB -0.000 31.423 31.700 -0.461 0.000 0.787 39 H N -1.562 117.398 119.070 -0.184 0.000 2.505 39 H HA 0.431 4.987 4.556 -0.002 0.000 0.286 39 H C 1.314 176.539 175.328 -0.171 0.000 1.072 39 H CA 0.585 56.550 56.048 -0.137 0.000 1.141 39 H CB -0.187 29.523 29.762 -0.085 0.000 1.550 39 H HN 0.114 nan 8.280 nan 0.000 0.547 40 G N 0.805 109.469 108.800 -0.227 0.000 2.796 40 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.571 40 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.571 40 G C -0.792 173.929 174.900 -0.298 0.000 1.370 40 G CA -0.834 44.086 45.100 -0.299 0.000 0.856 40 G HN 0.133 nan 8.290 nan 0.000 0.538 41 F N 1.353 121.286 119.950 -0.028 0.000 2.384 41 F HA 0.444 4.968 4.527 -0.005 0.000 0.338 41 F C 1.508 177.307 175.800 -0.002 0.000 1.103 41 F CA -0.284 57.706 58.000 -0.017 0.000 1.157 41 F CB 1.005 39.981 39.000 -0.040 0.000 1.167 41 F HN 0.543 nan 8.300 nan 0.000 0.529 42 Q N 2.675 122.619 119.800 0.242 0.000 2.474 42 Q HA 0.287 4.624 4.340 -0.004 0.000 0.256 42 Q C -0.274 175.816 176.000 0.149 0.000 1.048 42 Q CA 0.009 55.910 55.803 0.163 0.000 0.922 42 Q CB 0.795 29.629 28.738 0.161 0.000 1.288 42 Q HN 0.569 nan 8.270 nan 0.000 0.484 43 R N 0.213 120.784 120.500 0.118 0.000 2.803 43 R HA 0.319 4.657 4.340 -0.004 0.000 0.276 43 R C -0.323 176.088 176.300 0.186 0.000 0.978 43 R CA -0.548 55.613 56.100 0.102 0.000 0.939 43 R CB 1.797 32.122 30.300 0.042 0.000 1.179 43 R HN 0.784 nan 8.270 nan 0.000 0.472 44 S N 0.764 116.649 115.700 0.307 0.000 2.576 44 S HA -0.021 4.447 4.470 -0.004 0.000 0.272 44 S C 1.143 175.821 174.600 0.129 0.000 1.352 44 S CA -0.425 57.940 58.200 0.275 0.000 1.021 44 S CB 0.806 64.267 63.200 0.434 0.000 0.887 44 S HN 0.811 nan 8.310 nan 0.000 0.542 45 R N -0.084 120.440 120.500 0.040 0.000 2.237 45 R HA -0.055 4.282 4.340 -0.004 0.000 0.219 45 R C 0.636 176.791 176.300 -0.242 0.000 1.080 45 R CA 1.321 57.350 56.100 -0.117 0.000 0.995 45 R CB -0.671 29.504 30.300 -0.208 0.000 0.875 45 R HN 0.722 nan 8.270 nan 0.000 0.462 46 Y N 0.363 120.712 120.300 0.081 0.000 2.466 46 Y HA 0.299 4.848 4.550 -0.002 0.000 0.272 46 Y C 1.445 177.379 175.900 0.056 0.000 1.169 46 Y CA 0.449 58.587 58.100 0.064 0.000 1.285 46 Y CB 0.988 39.486 38.460 0.063 0.000 1.078 46 Y HN 0.413 nan 8.280 nan 0.000 0.523 47 G N -1.218 107.666 108.800 0.140 0.000 2.154 47 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.186 47 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.186 47 G C -0.335 174.580 174.900 0.025 0.000 1.000 47 G CA -0.351 44.794 45.100 0.074 0.000 0.664 47 G HN 0.206 nan 8.290 nan 0.000 0.513 48 c N 1.549 120.161 118.600 0.019 0.000 2.319 48 c HA 0.606 5.174 4.570 -0.004 0.000 0.335 48 c C 0.815 174.587 174.090 -0.531 0.000 1.274 48 c CA -0.912 55.288 56.329 -0.214 0.000 1.806 48 c CB 0.790 43.188 42.510 -0.186 0.000 2.329 48 c HN 0.525 nan 8.230 nan 0.000 0.524 49 E N 1.199 121.075 120.200 -0.539 0.000 2.413 49 E HA 0.315 4.662 4.350 -0.004 0.000 0.263 49 E C -0.963 174.939 176.600 -1.165 0.000 1.015 49 E CA 0.603 56.678 56.400 -0.542 0.000 0.916 49 E CB 0.529 30.064 29.700 -0.275 0.000 0.947 49 E HN 0.472 nan 8.360 nan 0.000 0.440 50 F N -0.048 119.846 119.950 -0.094 0.000 2.664 50 F HA 0.211 4.734 4.527 -0.006 0.000 0.317 50 F C -0.079 175.595 175.800 -0.209 0.000 1.108 50 F CA -1.134 56.775 58.000 -0.153 0.000 0.957 50 F CB 0.932 39.900 39.000 -0.053 0.000 1.365 50 F HN 0.382 nan 8.300 nan 0.000 0.475 51 c N 3.053 121.645 118.600 -0.014 0.000 3.025 51 c HA 0.427 4.995 4.570 -0.004 0.000 0.547 51 c C -0.063 174.139 174.090 0.186 0.000 1.058 51 c CA -0.110 56.196 56.329 -0.038 0.000 1.164 51 c CB -2.563 39.922 42.510 -0.042 0.000 1.405 51 c HN 0.617 nan 8.230 nan 0.000 0.610 52 K N 3.027 123.603 120.400 0.293 0.000 2.501 52 K HA 0.491 4.808 4.320 -0.004 0.000 0.252 52 K C -0.857 175.901 176.600 0.264 0.000 0.934 52 K CA -0.479 55.947 56.287 0.231 0.000 0.797 52 K CB 1.097 33.696 32.500 0.165 0.000 1.270 52 K HN 0.451 nan 8.250 nan 0.000 0.431 53 c N 3.354 122.045 118.600 0.152 0.000 2.593 53 c HA 0.314 4.882 4.570 -0.004 0.000 0.409 53 c C 0.675 174.804 174.090 0.065 0.000 1.304 53 c CA -0.678 55.682 56.329 0.052 0.000 2.007 53 c CB -0.380 42.115 42.510 -0.024 0.000 2.614 53 c HN 0.802 nan 8.230 nan 0.000 0.585 54 R N 1.913 122.446 120.500 0.055 0.000 2.698 54 R HA 0.043 4.380 4.340 -0.004 0.000 0.266 54 R C 0.757 177.108 176.300 0.085 0.000 1.026 54 R CA -0.326 55.812 56.100 0.063 0.000 1.102 54 R CB 0.289 30.623 30.300 0.057 0.000 0.978 54 R HN 0.607 nan 8.270 nan 0.000 0.436 55 L N 1.371 122.621 121.223 0.045 0.000 2.375 55 L HA 0.106 4.443 4.340 -0.004 0.000 0.215 55 L C 0.502 177.344 176.870 -0.046 0.000 1.108 55 L CA 1.581 56.448 54.840 0.044 0.000 0.830 55 L CB -0.786 41.284 42.059 0.018 0.000 0.959 55 L HN 0.604 nan 8.230 nan 0.000 0.457 56 E N -0.568 119.519 120.200 -0.189 0.000 2.429 56 E HA 0.435 4.783 4.350 -0.004 0.000 0.276 56 E C -2.533 173.779 176.600 -0.481 0.000 0.953 56 E CA -1.971 54.145 56.400 -0.474 0.000 0.787 56 E CB 1.806 31.361 29.700 -0.242 0.000 1.307 56 E HN -0.170 nan 8.360 nan 0.000 0.458 57 P HA 0.135 nan 4.420 nan 0.000 0.274 57 P C -0.233 177.009 177.300 -0.097 0.000 1.231 57 P CA -0.237 62.742 63.100 -0.202 0.000 0.790 57 P CB 0.697 32.338 31.700 -0.098 0.000 0.951 58 M N 2.000 121.577 119.600 -0.039 0.000 2.217 58 M HA 0.102 4.579 4.480 -0.004 0.000 0.354 58 M C 0.599 176.887 176.300 -0.021 0.000 1.225 58 M CA -0.376 54.909 55.300 -0.024 0.000 1.137 58 M CB 0.360 32.956 32.600 -0.006 0.000 1.576 58 M HN 0.244 nan 8.290 nan 0.000 0.461 59 K N 3.426 123.813 120.400 -0.021 0.000 2.484 59 K HA 0.088 4.406 4.320 -0.004 0.000 0.280 59 K C 0.600 177.195 176.600 -0.008 0.000 1.013 59 K CA 0.486 56.764 56.287 -0.016 0.000 1.029 59 K CB 0.771 33.262 32.500 -0.015 0.000 0.902 59 K HN 0.809 nan 8.250 nan 0.000 0.481 60 A N 3.564 126.381 122.820 -0.005 0.000 1.929 60 A HA -0.022 4.295 4.320 -0.004 0.000 0.216 60 A C 0.961 178.545 177.584 0.000 0.000 1.176 60 A CA 1.568 53.605 52.037 -0.000 0.000 0.628 60 A CB -0.016 18.985 19.000 0.002 0.000 0.816 60 A HN 0.710 nan 8.150 nan 0.000 0.444 61 T N -2.328 112.225 114.554 -0.001 0.000 2.900 61 T HA 0.482 4.830 4.350 -0.004 0.000 0.303 61 T C -1.593 173.106 174.700 -0.001 0.000 1.142 61 T CA -0.199 61.901 62.100 -0.000 0.000 1.007 61 T CB 1.480 70.349 68.868 0.001 0.000 1.156 61 T HN 0.427 nan 8.240 nan 0.000 0.490 62 c N 2.888 121.488 118.600 -0.000 0.000 2.783 62 c HA 0.832 5.399 4.570 -0.004 0.000 0.312 62 c C -1.486 172.604 174.090 0.001 0.000 1.182 62 c CA -0.428 55.901 56.329 -0.001 0.000 1.432 62 c CB 1.114 43.624 42.510 -0.001 0.000 1.933 62 c HN 1.066 nan 8.230 nan 0.000 0.473 63 D N 2.472 122.873 120.400 0.000 0.000 2.738 63 D HA 0.390 5.027 4.640 -0.004 0.000 0.237 63 D C 0.706 177.006 176.300 0.001 0.000 1.123 63 D CA -0.645 53.355 54.000 0.001 0.000 0.856 63 D CB 1.428 42.229 40.800 0.001 0.000 1.552 63 D HN 0.427 nan 8.370 nan 0.000 0.480 64 I N 2.624 123.195 120.570 0.002 0.000 2.315 64 I HA -0.226 3.941 4.170 -0.004 0.000 0.251 64 I C 1.925 178.043 176.117 0.001 0.000 1.125 64 I CA 2.121 63.422 61.300 0.002 0.000 1.392 64 I CB -0.244 37.758 38.000 0.003 0.000 1.065 64 I HN 0.533 nan 8.210 nan 0.000 0.424 65 S N -0.323 115.377 115.700 0.001 0.000 2.419 65 S HA -0.206 4.261 4.470 -0.004 0.000 0.233 65 S C 1.779 176.379 174.600 -0.000 0.000 1.016 65 S CA 1.345 59.545 58.200 0.000 0.000 0.974 65 S CB -0.767 62.433 63.200 0.000 0.000 0.786 65 S HN 0.675 nan 8.310 nan 0.000 0.492 66 E N 0.173 120.373 120.200 -0.001 0.000 2.347 66 E HA 0.080 4.428 4.350 -0.004 0.000 0.196 66 E C 0.229 176.828 176.600 -0.002 0.000 1.008 66 E CA 0.234 56.633 56.400 -0.002 0.000 0.852 66 E CB -0.170 29.529 29.700 -0.002 0.000 0.783 66 E HN 0.473 nan 8.360 nan 0.000 0.505 67 c N 2.361 120.960 118.600 -0.001 0.000 2.536 67 c HA 0.234 4.801 4.570 -0.004 0.000 0.396 67 c C -1.766 172.323 174.090 -0.002 0.000 1.279 67 c CA -1.727 54.601 56.329 -0.002 0.000 2.148 67 c CB -0.071 42.439 42.510 -0.000 0.000 2.584 67 c HN 0.224 nan 8.230 nan 0.000 0.579 68 P HA 0.027 nan 4.420 nan 0.000 0.269 68 P C -0.196 177.103 177.300 -0.001 0.000 1.211 68 P CA 0.057 63.156 63.100 -0.002 0.000 0.781 68 P CB 0.306 32.004 31.700 -0.004 0.000 0.877 69 E N 0.665 120.864 120.200 -0.001 0.000 2.529 69 E HA 0.110 4.457 4.350 -0.004 0.000 0.259 69 E C 1.080 177.680 176.600 0.001 0.000 0.966 69 E CA 0.967 57.367 56.400 0.000 0.000 0.937 69 E CB -0.602 29.098 29.700 -0.000 0.000 0.923 69 E HN 0.743 nan 8.360 nan 0.000 0.468 70 G N 3.797 112.599 108.800 0.002 0.000 2.179 70 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.260 70 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.260 70 G C -0.001 174.901 174.900 0.004 0.000 0.977 70 G CA 0.516 45.618 45.100 0.003 0.000 0.641 70 G HN 0.408 nan 8.290 nan 0.000 0.533 71 M N 0.276 119.878 119.600 0.003 0.000 2.602 71 M HA 0.806 5.284 4.480 -0.004 0.000 0.312 71 M C 0.450 176.752 176.300 0.003 0.000 1.181 71 M CA -0.889 54.412 55.300 0.002 0.000 0.910 71 M CB 1.642 34.242 32.600 -0.001 0.000 1.723 71 M HN 0.492 nan 8.290 nan 0.000 0.459 72 M N -0.312 119.290 119.600 0.004 0.000 2.667 72 M HA 0.639 5.116 4.480 -0.004 0.000 0.286 72 M C -1.074 175.229 176.300 0.004 0.000 1.270 72 M CA -0.788 54.515 55.300 0.005 0.000 0.826 72 M CB 1.795 34.399 32.600 0.007 0.000 1.743 72 M HN 0.487 nan 8.290 nan 0.000 0.460 73 c N 1.658 120.260 118.600 0.003 0.000 2.657 73 c HA 0.338 4.906 4.570 -0.004 0.000 0.420 73 c C 0.991 175.083 174.090 0.004 0.000 1.323 73 c CA -0.009 56.321 56.329 0.002 0.000 1.894 73 c CB 0.295 42.806 42.510 0.002 0.000 2.681 73 c HN 0.763 nan 8.230 nan 0.000 0.613 74 S N 1.409 117.110 115.700 0.001 0.000 2.457 74 S HA 0.291 4.759 4.470 -0.004 0.000 0.289 74 S C 1.035 175.636 174.600 0.002 0.000 1.163 74 S CA -0.639 57.562 58.200 0.001 0.000 1.078 74 S CB 0.356 63.554 63.200 -0.004 0.000 0.987 74 S HN 0.719 nan 8.310 nan 0.000 0.482 75 R N 2.612 123.115 120.500 0.005 0.000 2.237 75 R HA 0.011 4.348 4.340 -0.004 0.000 0.219 75 R C 1.688 177.990 176.300 0.005 0.000 1.080 75 R CA 0.748 56.852 56.100 0.006 0.000 0.995 75 R CB -0.234 30.072 30.300 0.011 0.000 0.875 75 R HN 0.605 nan 8.270 nan 0.000 0.462 76 L N 0.163 121.387 121.223 0.001 0.000 2.044 76 L HA -0.098 4.240 4.340 -0.004 0.000 0.205 76 L C 2.101 178.970 176.870 -0.002 0.000 1.075 76 L CA 2.119 56.959 54.840 -0.000 0.000 0.747 76 L CB -0.341 41.713 42.059 -0.009 0.000 0.903 76 L HN 0.220 nan 8.230 nan 0.000 0.435 77 T N -5.364 109.186 114.554 -0.005 0.000 3.001 77 T HA 0.121 4.468 4.350 -0.004 0.000 0.251 77 T C 0.866 175.562 174.700 -0.008 0.000 1.040 77 T CA 0.273 62.368 62.100 -0.008 0.000 0.985 77 T CB -0.189 68.672 68.868 -0.012 0.000 1.011 77 T HN 0.295 nan 8.240 nan 0.000 0.509 78 N N 1.435 120.132 118.700 -0.005 0.000 2.708 78 N HA -0.132 4.606 4.740 -0.004 0.000 0.249 78 N C -0.638 174.868 175.510 -0.006 0.000 1.097 78 N CA 0.953 54.000 53.050 -0.004 0.000 0.710 78 N CB -1.018 37.467 38.487 -0.004 0.000 1.032 78 N HN 0.688 nan 8.380 nan 0.000 0.551 79 K N -1.111 119.284 120.400 -0.008 0.000 2.352 79 K HA 0.506 4.824 4.320 -0.004 0.000 0.240 79 K C -0.113 176.483 176.600 -0.007 0.000 1.017 79 K CA -0.689 55.593 56.287 -0.009 0.000 0.851 79 K CB 1.359 33.852 32.500 -0.012 0.000 1.261 79 K HN -0.019 nan 8.250 nan 0.000 0.451 80 c N 2.477 121.073 118.600 -0.007 0.000 3.247 80 c HA 0.118 4.685 4.570 -0.004 0.000 0.573 80 c C 0.690 174.776 174.090 -0.006 0.000 1.106 80 c CA -0.275 56.051 56.329 -0.005 0.000 1.209 80 c CB -1.953 40.554 42.510 -0.004 0.000 1.460 80 c HN 0.690 nan 8.230 nan 0.000 0.634 81 D N -0.242 120.154 120.400 -0.007 0.000 2.327 81 D HA 0.040 4.678 4.640 -0.004 0.000 0.205 81 D C 0.626 176.922 176.300 -0.007 0.000 0.989 81 D CA 0.649 54.643 54.000 -0.010 0.000 0.873 81 D CB 0.337 41.129 40.800 -0.013 0.000 0.955 81 D HN 0.455 nan 8.370 nan 0.000 0.515 82 c N 2.152 120.753 118.600 0.001 0.000 2.350 82 c HA 0.331 4.899 4.570 -0.004 0.000 0.348 82 c C 0.698 174.794 174.090 0.010 0.000 1.260 82 c CA -1.345 54.990 56.329 0.009 0.000 1.966 82 c CB 1.056 43.576 42.510 0.016 0.000 2.380 82 c HN 0.029 nan 8.230 nan 0.000 0.535 83 K N 2.083 122.491 120.400 0.014 0.000 2.484 83 K HA 0.090 4.407 4.320 -0.004 0.000 0.280 83 K C 0.948 177.560 176.600 0.019 0.000 1.013 83 K CA 0.129 56.425 56.287 0.015 0.000 1.029 83 K CB 0.548 33.061 32.500 0.021 0.000 0.902 83 K HN 0.606 nan 8.250 nan 0.000 0.481 84 I N 0.761 121.339 120.570 0.014 0.000 2.252 84 I HA -0.204 3.963 4.170 -0.004 0.000 0.245 84 I C 0.864 176.991 176.117 0.017 0.000 1.102 84 I CA 1.150 62.458 61.300 0.014 0.000 1.385 84 I CB 0.001 38.007 38.000 0.010 0.000 1.064 84 I HN 0.568 nan 8.210 nan 0.000 0.414 85 D N 0.740 121.150 120.400 0.017 0.000 2.453 85 D HA 0.233 4.870 4.640 -0.004 0.000 0.238 85 D C 0.536 176.851 176.300 0.024 0.000 1.088 85 D CA -0.397 53.614 54.000 0.019 0.000 0.854 85 D CB 1.281 42.089 40.800 0.015 0.000 1.076 85 D HN 0.257 nan 8.370 nan 0.000 0.533 86 I N 0.738 121.327 120.570 0.032 0.000 3.812 86 I HA 0.232 4.399 4.170 -0.004 0.000 0.320 86 I C 0.496 176.636 176.117 0.037 0.000 1.276 86 I CA -0.373 60.953 61.300 0.043 0.000 1.164 86 I CB -0.451 37.588 38.000 0.064 0.000 1.009 86 I HN 0.166 nan 8.210 nan 0.000 0.431 87 N N 1.612 120.328 118.700 0.027 0.000 2.691 87 N HA -0.254 4.483 4.740 -0.004 0.000 0.277 87 N C -0.897 174.627 175.510 0.023 0.000 1.029 87 N CA 0.610 53.673 53.050 0.022 0.000 0.798 87 N CB -1.156 37.343 38.487 0.019 0.000 0.922 87 N HN 0.651 nan 8.380 nan 0.000 0.562 88 c N 3.247 121.860 118.600 0.021 0.000 2.364 88 c HA 0.611 5.178 4.570 -0.004 0.000 0.324 88 c C 0.506 174.603 174.090 0.012 0.000 1.234 88 c CA -0.775 55.566 56.329 0.019 0.000 1.417 88 c CB 0.833 43.355 42.510 0.020 0.000 2.101 88 c HN 0.538 nan 8.230 nan 0.000 0.466 89 R N 3.424 123.930 120.500 0.009 0.000 2.652 89 R HA 0.208 4.546 4.340 -0.004 0.000 0.372 89 R C 0.019 176.321 176.300 0.002 0.000 1.104 89 R CA -0.118 55.985 56.100 0.006 0.000 1.072 89 R CB -0.005 30.299 30.300 0.006 0.000 1.367 89 R HN 0.689 nan 8.270 nan 0.000 0.577 90 K N 0.970 121.370 120.400 0.000 0.000 2.237 90 K HA 0.214 4.532 4.320 -0.004 0.000 0.270 90 K C -0.073 176.523 176.600 -0.008 0.000 1.015 90 K CA 0.284 56.568 56.287 -0.005 0.000 0.949 90 K CB 0.890 33.384 32.500 -0.010 0.000 0.976 90 K HN -0.191 nan 8.250 nan 0.000 0.472 91 T N 2.095 116.644 114.554 -0.008 0.000 2.794 91 T HA 0.345 4.692 4.350 -0.004 0.000 0.280 91 T C -0.623 174.068 174.700 -0.014 0.000 0.987 91 T CA -0.514 61.580 62.100 -0.010 0.000 0.993 91 T CB 0.367 69.230 68.868 -0.007 0.000 0.939 91 T HN 0.559 nan 8.240 nan 0.000 0.449 92 c N 4.955 123.544 118.600 -0.018 0.000 2.609 92 c HA 0.485 5.053 4.570 -0.004 0.000 0.313 92 c C -0.670 173.407 174.090 -0.023 0.000 1.175 92 c CA -1.254 55.062 56.329 -0.023 0.000 1.434 92 c CB 1.818 44.309 42.510 -0.032 0.000 2.005 92 c HN 0.735 nan 8.230 nan 0.000 0.471 93 P HA -0.084 nan 4.420 nan 0.000 0.215 93 P C 0.755 178.036 177.300 -0.033 0.000 1.157 93 P CA 1.558 64.642 63.100 -0.025 0.000 0.859 93 P CB 0.205 31.890 31.700 -0.024 0.000 0.786 94 N N -0.200 118.475 118.700 -0.042 0.000 2.515 94 N HA 0.114 4.852 4.740 -0.004 0.000 0.185 94 N C 1.207 176.682 175.510 -0.058 0.000 1.109 94 N CA 1.218 54.233 53.050 -0.058 0.000 0.903 94 N CB -0.316 38.128 38.487 -0.072 0.000 0.969 94 N HN 0.373 nan 8.380 nan 0.000 0.450 95 G N 0.004 108.778 108.800 -0.042 0.000 2.828 95 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.463 95 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.463 95 G C -0.574 174.302 174.900 -0.040 0.000 1.394 95 G CA -0.635 44.445 45.100 -0.033 0.000 0.862 95 G HN 0.173 nan 8.290 nan 0.000 0.540 96 L N 0.360 121.564 121.223 -0.032 0.000 2.436 96 L HA 0.353 4.690 4.340 -0.004 0.000 0.265 96 L C 1.362 178.199 176.870 -0.056 0.000 1.168 96 L CA -0.561 54.237 54.840 -0.070 0.000 0.815 96 L CB 0.679 42.697 42.059 -0.069 0.000 1.109 96 L HN 0.560 nan 8.230 nan 0.000 0.462 97 K N 2.164 122.445 120.400 -0.197 0.000 2.355 97 K HA 0.241 4.558 4.320 -0.004 0.000 0.270 97 K C -0.455 176.063 176.600 -0.137 0.000 1.003 97 K CA -0.162 56.029 56.287 -0.160 0.000 0.957 97 K CB 0.561 32.780 32.500 -0.467 0.000 0.939 97 K HN 0.478 nan 8.250 nan 0.000 0.482 98 R N 1.503 122.028 120.500 0.042 0.000 2.604 98 R HA 0.124 4.461 4.340 -0.004 0.000 0.287 98 R C -0.367 175.988 176.300 0.092 0.000 0.970 98 R CA -0.879 55.206 56.100 -0.026 0.000 0.946 98 R CB 1.103 31.220 30.300 -0.305 0.000 1.127 98 R HN 0.748 nan 8.270 nan 0.000 0.473 99 D N 0.422 120.935 120.400 0.189 0.000 2.478 99 D HA 0.002 4.639 4.640 -0.004 0.000 0.269 99 D C 0.622 176.896 176.300 -0.045 0.000 1.232 99 D CA -0.639 53.410 54.000 0.082 0.000 1.059 99 D CB 0.518 41.286 40.800 -0.052 0.000 1.104 99 D HN 0.491 nan 8.370 nan 0.000 0.566 100 K N -0.668 119.704 120.400 -0.046 0.000 2.442 100 K HA -0.029 4.288 4.320 -0.004 0.000 0.198 100 K C 1.237 177.809 176.600 -0.047 0.000 1.042 100 K CA 1.050 57.307 56.287 -0.049 0.000 0.958 100 K CB -0.437 32.043 32.500 -0.034 0.000 0.766 100 K HN 0.398 nan 8.250 nan 0.000 0.474 101 L N 0.414 121.610 121.223 -0.045 0.000 2.628 101 L HA 0.282 4.619 4.340 -0.004 0.000 0.229 101 L C 0.780 177.629 176.870 -0.035 0.000 1.137 101 L CA 0.188 55.008 54.840 -0.034 0.000 0.909 101 L CB 0.141 42.183 42.059 -0.029 0.000 1.137 101 L HN 0.557 nan 8.230 nan 0.000 0.470 102 G N -0.056 108.708 108.800 -0.061 0.000 2.147 102 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.244 102 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.244 102 G C 0.072 174.954 174.900 -0.030 0.000 1.005 102 G CA -0.053 45.002 45.100 -0.076 0.000 0.713 102 G HN 0.358 nan 8.290 nan 0.000 0.515 103 c N 0.957 119.559 118.600 0.004 0.000 2.319 103 c HA 0.558 5.125 4.570 -0.004 0.000 0.335 103 c C 0.823 174.981 174.090 0.114 0.000 1.274 103 c CA -1.009 55.349 56.329 0.047 0.000 1.806 103 c CB 0.865 43.400 42.510 0.042 0.000 2.329 103 c HN 0.561 nan 8.230 nan 0.000 0.524 104 E N 1.550 121.807 120.200 0.096 0.000 2.392 104 E HA 0.324 4.672 4.350 -0.004 0.000 0.264 104 E C -0.925 175.791 176.600 0.194 0.000 1.024 104 E CA 0.417 56.878 56.400 0.102 0.000 0.903 104 E CB 0.559 30.289 29.700 0.050 0.000 0.963 104 E HN 0.725 nan 8.360 nan 0.000 0.432 105 Y N -1.706 118.605 120.300 0.019 0.000 2.644 105 Y HA 0.372 4.920 4.550 -0.003 0.000 0.338 105 Y C -0.547 175.366 175.900 0.022 0.000 1.119 105 Y CA -1.744 56.365 58.100 0.015 0.000 1.060 105 Y CB 0.476 38.941 38.460 0.008 0.000 1.294 105 Y HN 0.447 nan 8.280 nan 0.000 0.472 106 c N 2.499 121.176 118.600 0.129 0.000 3.025 106 c HA 0.446 5.013 4.570 -0.004 0.000 0.547 106 c C -0.672 173.411 174.090 -0.012 0.000 1.058 106 c CA 0.284 56.631 56.329 0.030 0.000 1.164 106 c CB -2.855 39.694 42.510 0.065 0.000 1.405 106 c HN 0.695 nan 8.230 nan 0.000 0.610 107 E N 1.397 121.497 120.200 -0.168 0.000 2.304 107 E HA 0.277 4.624 4.350 -0.004 0.000 0.277 107 E C -0.862 175.637 176.600 -0.169 0.000 0.898 107 E CA -0.619 55.694 56.400 -0.145 0.000 0.764 107 E CB 1.386 31.004 29.700 -0.137 0.000 1.216 107 E HN 0.416 nan 8.360 nan 0.000 0.419 108 c N 2.156 120.704 118.600 -0.087 0.000 2.644 108 c HA 0.212 4.779 4.570 -0.004 0.000 0.417 108 c C 0.821 174.869 174.090 -0.070 0.000 1.304 108 c CA -0.362 55.925 56.329 -0.071 0.000 2.035 108 c CB -0.508 41.976 42.510 -0.043 0.000 2.673 108 c HN 0.607 nan 8.230 nan 0.000 0.602 109 R N 2.804 123.265 120.500 -0.066 0.000 2.484 109 R HA 0.160 4.497 4.340 -0.004 0.000 0.293 109 R C -1.958 174.315 176.300 -0.045 0.000 1.023 109 R CA -0.477 55.591 56.100 -0.054 0.000 1.037 109 R CB 0.070 30.320 30.300 -0.083 0.000 0.951 109 R HN 0.544 nan 8.270 nan 0.000 0.418 110 P HA 0.000 nan 4.420 nan 0.000 0.216 110 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 110 P CB 0.000 31.696 31.700 -0.007 0.000 0.726