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 3m4g_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGHSLQDPYL NTLRKERVPV SIYLVNGIKL QGQIESFDQF VILLKNTVSQ DATA SEQUENCE MVYKAAISTV VPSRPVRL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.634 176.600 0.057 0.000 0.988 3 K CA 0.000 56.308 56.287 0.035 0.000 0.838 3 K CB 0.000 32.523 32.500 0.039 0.000 1.064 4 G N 1.109 109.958 108.800 0.082 0.000 2.507 4 G HA2 -0.318 3.643 3.960 0.001 0.000 0.240 4 G HA3 -0.318 3.643 3.960 0.001 0.000 0.240 4 G C 0.578 175.670 174.900 0.321 0.000 1.119 4 G CA 1.091 46.285 45.100 0.157 0.000 0.664 4 G HN 0.487 nan 8.290 nan 0.000 0.516 5 H N -0.018 119.052 119.070 0.001 0.000 2.865 5 H HA 0.221 4.780 4.556 0.004 0.000 0.247 5 H C 2.163 177.500 175.328 0.015 0.000 1.181 5 H CA 0.624 56.675 56.048 0.005 0.000 0.975 5 H CB 0.562 30.336 29.762 0.020 0.000 1.899 5 H HN 0.542 nan 8.280 nan 0.000 0.651 6 S N 0.244 116.008 115.700 0.107 0.000 2.461 6 S HA -0.170 4.301 4.470 0.001 0.000 0.246 6 S C 1.649 176.281 174.600 0.053 0.000 1.007 6 S CA 1.105 59.347 58.200 0.070 0.000 0.976 6 S CB 0.044 63.272 63.200 0.045 0.000 0.763 6 S HN 0.454 nan 8.310 nan 0.000 0.508 7 L N -0.377 120.862 121.223 0.026 0.000 2.519 7 L HA 0.218 4.559 4.340 0.001 0.000 0.194 7 L C 2.775 179.651 176.870 0.010 0.000 1.072 7 L CA 0.538 55.383 54.840 0.009 0.000 0.845 7 L CB -0.448 41.586 42.059 -0.041 0.000 1.138 7 L HN 0.293 nan 8.230 nan 0.000 0.487 8 Q N 0.193 119.960 119.800 -0.055 0.000 2.077 8 Q HA -0.268 4.073 4.340 0.001 0.000 0.206 8 Q C 1.494 177.482 176.000 -0.020 0.000 0.989 8 Q CA 2.537 58.282 55.803 -0.096 0.000 0.853 8 Q CB 0.034 28.621 28.738 -0.252 0.000 0.907 8 Q HN 0.522 nan 8.270 nan 0.000 0.418 9 D N -0.083 120.371 120.400 0.090 0.000 2.084 9 D HA -0.111 4.530 4.640 0.001 0.000 0.194 9 D C -0.776 175.607 176.300 0.139 0.000 0.990 9 D CA 1.416 55.530 54.000 0.191 0.000 0.826 9 D CB -1.600 39.380 40.800 0.300 0.000 0.971 9 D HN 0.357 nan 8.370 nan 0.000 0.453 10 P HA -0.139 nan 4.420 nan 0.000 0.217 10 P C 1.431 178.770 177.300 0.066 0.000 1.150 10 P CA 0.945 64.102 63.100 0.095 0.000 0.832 10 P CB -0.136 31.615 31.700 0.085 0.000 0.787 11 Y N 0.431 120.700 120.300 -0.052 0.000 2.070 11 Y HA -0.206 4.345 4.550 0.000 0.000 0.280 11 Y C 2.179 178.005 175.900 -0.125 0.000 1.148 11 Y CA 1.658 59.710 58.100 -0.079 0.000 1.125 11 Y CB -1.034 37.371 38.460 -0.092 0.000 0.975 11 Y HN -0.231 nan 8.280 nan 0.000 0.492 12 L N -0.080 121.082 121.223 -0.101 0.000 2.093 12 L HA -0.249 4.092 4.340 0.001 0.000 0.208 12 L C 2.281 179.023 176.870 -0.213 0.000 1.085 12 L CA 1.213 55.843 54.840 -0.351 0.000 0.755 12 L CB -0.658 40.822 42.059 -0.964 0.000 0.904 12 L HN 0.306 nan 8.230 nan 0.000 0.435 13 N N -0.397 118.291 118.700 -0.020 0.000 2.120 13 N HA -0.148 4.593 4.740 0.001 0.000 0.188 13 N C 1.791 177.327 175.510 0.044 0.000 1.024 13 N CA 1.907 55.062 53.050 0.176 0.000 0.852 13 N CB -0.184 38.434 38.487 0.218 0.000 1.003 13 N HN 0.288 nan 8.380 nan 0.000 0.424 14 T N 1.976 116.506 114.554 -0.040 0.000 2.746 14 T HA -0.008 4.343 4.350 0.001 0.000 0.267 14 T C 2.117 176.751 174.700 -0.110 0.000 1.039 14 T CA 0.630 62.682 62.100 -0.080 0.000 1.142 14 T CB -0.162 68.628 68.868 -0.130 0.000 0.866 14 T HN 0.175 nan 8.240 nan 0.000 0.444 15 L N 0.467 121.586 121.223 -0.173 0.000 2.131 15 L HA -0.026 4.315 4.340 0.001 0.000 0.210 15 L C 2.833 179.666 176.870 -0.062 0.000 1.092 15 L CA 1.194 55.944 54.840 -0.151 0.000 0.759 15 L CB -0.520 41.421 42.059 -0.197 0.000 0.903 15 L HN 0.154 nan 8.230 nan 0.000 0.435 16 R N 0.717 121.209 120.500 -0.014 0.000 2.073 16 R HA -0.119 4.222 4.340 0.001 0.000 0.229 16 R C 2.274 178.587 176.300 0.023 0.000 1.120 16 R CA 1.103 57.227 56.100 0.040 0.000 0.967 16 R CB 0.096 30.477 30.300 0.136 0.000 0.862 16 R HN 0.278 nan 8.270 nan 0.000 0.436 17 K N 0.374 120.783 120.400 0.016 0.000 1.973 17 K HA -0.111 4.210 4.320 0.001 0.000 0.212 17 K C 1.745 178.340 176.600 -0.009 0.000 1.047 17 K CA 1.503 57.793 56.287 0.006 0.000 0.937 17 K CB -0.095 32.408 32.500 0.004 0.000 0.721 17 K HN 0.155 nan 8.250 nan 0.000 0.440 18 E N 0.905 121.090 120.200 -0.024 0.000 2.510 18 E HA -0.120 4.231 4.350 0.001 0.000 0.202 18 E C -0.068 176.517 176.600 -0.025 0.000 1.072 18 E CA 0.345 56.728 56.400 -0.028 0.000 0.883 18 E CB -0.248 29.426 29.700 -0.043 0.000 0.818 18 E HN 0.233 nan 8.360 nan 0.000 0.548 19 R N -0.105 120.382 120.500 -0.020 0.000 3.516 19 R HA -0.155 4.186 4.340 0.001 0.000 0.271 19 R C -0.430 175.856 176.300 -0.023 0.000 1.098 19 R CA 0.321 56.412 56.100 -0.016 0.000 0.732 19 R CB -2.253 28.041 30.300 -0.009 0.000 1.152 19 R HN -0.022 nan 8.270 nan 0.000 0.455 20 V N 1.372 121.264 119.914 -0.036 0.000 2.572 20 V HA 0.109 4.230 4.120 0.001 0.000 0.291 20 V C -1.520 174.554 176.094 -0.033 0.000 1.039 20 V CA -1.064 61.212 62.300 -0.040 0.000 1.055 20 V CB 0.881 32.666 31.823 -0.063 0.000 0.969 20 V HN 0.039 nan 8.190 nan 0.000 0.482 21 P HA 0.269 nan 4.420 nan 0.000 0.271 21 P C -0.655 176.633 177.300 -0.019 0.000 1.226 21 P CA 0.133 63.222 63.100 -0.019 0.000 0.765 21 P CB 0.803 32.494 31.700 -0.014 0.000 0.835 22 V N 0.458 120.359 119.914 -0.021 0.000 3.001 22 V HA 0.720 4.841 4.120 0.001 0.000 0.314 22 V C -0.428 175.646 176.094 -0.034 0.000 1.099 22 V CA -0.806 61.486 62.300 -0.014 0.000 0.989 22 V CB 2.318 34.135 31.823 -0.011 0.000 1.040 22 V HN 0.286 nan 8.190 nan 0.000 0.434 23 S N 2.902 118.583 115.700 -0.031 0.000 2.451 23 S HA 0.720 5.191 4.470 0.001 0.000 0.301 23 S C -0.407 174.106 174.600 -0.146 0.000 1.116 23 S CA -0.404 57.709 58.200 -0.144 0.000 1.093 23 S CB 0.907 64.005 63.200 -0.170 0.000 1.017 23 S HN 0.661 nan 8.310 nan 0.000 0.482 24 I N 3.756 124.192 120.570 -0.224 0.000 2.354 24 I HA 0.292 4.463 4.170 0.001 0.000 0.286 24 I C -1.196 174.786 176.117 -0.226 0.000 1.007 24 I CA -0.592 60.633 61.300 -0.124 0.000 1.167 24 I CB 0.770 38.737 38.000 -0.055 0.000 1.320 24 I HN 0.586 nan 8.210 nan 0.000 0.458 25 Y N 6.326 126.634 120.300 0.013 0.000 2.327 25 Y HA 0.400 4.951 4.550 0.001 0.000 0.336 25 Y C 0.377 176.285 175.900 0.014 0.000 1.035 25 Y CA -0.381 57.727 58.100 0.012 0.000 1.165 25 Y CB 0.870 39.334 38.460 0.007 0.000 1.181 25 Y HN 0.346 nan 8.280 nan 0.000 0.494 26 L N 3.410 124.711 121.223 0.130 0.000 2.421 26 L HA 0.193 4.534 4.340 0.001 0.000 0.263 26 L C 1.471 178.398 176.870 0.094 0.000 1.122 26 L CA -0.712 54.183 54.840 0.092 0.000 0.804 26 L CB 0.916 43.013 42.059 0.063 0.000 1.150 26 L HN 0.633 nan 8.230 nan 0.000 0.457 27 V N -1.081 118.874 119.914 0.069 0.000 2.688 27 V HA -0.211 3.909 4.120 0.001 0.000 0.256 27 V C 1.502 177.624 176.094 0.046 0.000 1.084 27 V CA 1.834 64.165 62.300 0.052 0.000 1.103 27 V CB -1.081 30.765 31.823 0.039 0.000 0.688 27 V HN 1.056 nan 8.190 nan 0.000 0.480 28 N N 0.766 119.495 118.700 0.049 0.000 2.314 28 N HA 0.326 5.067 4.740 0.001 0.000 0.200 28 N C 1.296 176.836 175.510 0.049 0.000 1.135 28 N CA 0.831 53.906 53.050 0.041 0.000 0.835 28 N CB 0.586 39.093 38.487 0.034 0.000 0.989 28 N HN 0.772 nan 8.380 nan 0.000 0.478 29 G N 0.369 109.212 108.800 0.072 0.000 2.399 29 G HA2 -0.258 3.703 3.960 0.001 0.000 0.216 29 G HA3 -0.258 3.703 3.960 0.001 0.000 0.216 29 G C 0.041 175.018 174.900 0.128 0.000 1.096 29 G CA -0.030 45.126 45.100 0.094 0.000 0.650 29 G HN 0.354 nan 8.290 nan 0.000 0.512 30 I N 1.907 122.525 120.570 0.080 0.000 2.880 30 I HA 0.159 4.330 4.170 0.001 0.000 0.296 30 I C 0.793 176.922 176.117 0.021 0.000 1.220 30 I CA 0.882 62.212 61.300 0.050 0.000 1.435 30 I CB 0.623 38.639 38.000 0.026 0.000 1.339 30 I HN 0.270 nan 8.210 nan 0.000 0.583 31 K N 7.287 127.657 120.400 -0.050 0.000 2.425 31 K HA 0.526 4.847 4.320 0.001 0.000 0.259 31 K C -1.187 175.291 176.600 -0.203 0.000 0.978 31 K CA -0.577 55.558 56.287 -0.254 0.000 0.883 31 K CB 0.810 33.127 32.500 -0.304 0.000 1.110 31 K HN 0.525 nan 8.250 nan 0.000 0.436 32 L N 3.130 124.227 121.223 -0.210 0.000 2.379 32 L HA 0.431 4.772 4.340 0.001 0.000 0.269 32 L C 0.102 176.880 176.870 -0.154 0.000 1.084 32 L CA -0.778 53.982 54.840 -0.132 0.000 0.802 32 L CB 1.539 43.549 42.059 -0.082 0.000 1.175 32 L HN 0.649 nan 8.230 nan 0.000 0.448 33 Q N 0.160 119.902 119.800 -0.097 0.000 2.456 33 Q HA 0.742 5.083 4.340 0.001 0.000 0.283 33 Q C -0.452 175.520 176.000 -0.048 0.000 1.084 33 Q CA -0.481 55.275 55.803 -0.079 0.000 0.801 33 Q CB 3.112 31.808 28.738 -0.071 0.000 1.434 33 Q HN 0.865 nan 8.270 nan 0.000 0.419 34 G N 0.677 109.455 108.800 -0.038 0.000 2.373 34 G HA2 0.024 3.984 3.960 0.001 0.000 0.250 34 G HA3 0.024 3.984 3.960 0.001 0.000 0.250 34 G C -1.816 173.072 174.900 -0.020 0.000 1.304 34 G CA -0.780 44.305 45.100 -0.024 0.000 0.948 34 G HN 0.417 nan 8.290 nan 0.000 0.474 35 Q N -0.162 119.630 119.800 -0.012 0.000 2.365 35 Q HA 0.543 4.884 4.340 0.001 0.000 0.269 35 Q C -0.397 175.605 176.000 0.002 0.000 1.061 35 Q CA -1.073 54.725 55.803 -0.009 0.000 0.816 35 Q CB 2.564 31.299 28.738 -0.006 0.000 1.325 35 Q HN 0.457 nan 8.270 nan 0.000 0.446 36 I N 2.769 123.342 120.570 0.006 0.000 2.576 36 I HA -0.069 4.102 4.170 0.001 0.000 0.288 36 I C 1.147 177.298 176.117 0.057 0.000 1.126 36 I CA 0.692 62.013 61.300 0.033 0.000 1.362 36 I CB 0.347 38.363 38.000 0.026 0.000 1.419 36 I HN 0.836 nan 8.210 nan 0.000 0.533 37 E N 4.628 124.863 120.200 0.057 0.000 2.122 37 E HA -0.004 4.347 4.350 0.001 0.000 0.190 37 E C 0.560 177.201 176.600 0.070 0.000 0.977 37 E CA 0.497 56.925 56.400 0.048 0.000 0.820 37 E CB 0.521 30.236 29.700 0.026 0.000 0.770 37 E HN 0.636 nan 8.360 nan 0.000 0.462 38 S N -2.181 113.583 115.700 0.108 0.000 2.636 38 S HA 0.599 5.069 4.470 0.001 0.000 0.266 38 S C -2.002 172.736 174.600 0.229 0.000 1.147 38 S CA -0.458 57.803 58.200 0.103 0.000 0.815 38 S CB 0.169 63.366 63.200 -0.005 0.000 1.119 38 S HN 0.232 nan 8.310 nan 0.000 0.470 39 F N 0.604 120.552 119.950 -0.004 0.000 2.725 39 F HA 0.763 5.292 4.527 0.004 0.000 0.309 39 F C -1.093 174.708 175.800 0.002 0.000 1.132 39 F CA -0.777 57.222 58.000 -0.001 0.000 0.957 39 F CB 0.354 39.360 39.000 0.010 0.000 1.286 39 F HN 0.655 nan 8.300 nan 0.000 0.440 40 D N -0.129 120.336 120.400 0.107 0.000 2.784 40 D HA 0.236 4.877 4.640 0.001 0.000 0.256 40 D C 0.603 176.983 176.300 0.133 0.000 1.129 40 D CA -0.275 53.738 54.000 0.022 0.000 1.102 40 D CB 0.457 41.259 40.800 0.004 0.000 1.330 40 D HN 0.723 nan 8.370 nan 0.000 0.626 41 Q N -1.550 118.224 119.800 -0.043 0.000 2.226 41 Q HA -0.044 4.297 4.340 0.001 0.000 0.204 41 Q C 0.658 176.400 176.000 -0.429 0.000 0.975 41 Q CA 1.476 57.120 55.803 -0.265 0.000 0.866 41 Q CB -0.078 28.269 28.738 -0.652 0.000 0.915 41 Q HN 0.524 nan 8.270 nan 0.000 0.440 42 F N -1.323 118.717 119.950 0.149 0.000 2.740 42 F HA 0.186 4.710 4.527 -0.004 0.000 0.304 42 F C 0.454 176.311 175.800 0.094 0.000 1.098 42 F CA -0.385 57.699 58.000 0.141 0.000 1.258 42 F CB 0.874 39.969 39.000 0.158 0.000 1.061 42 F HN -0.084 nan 8.300 nan 0.000 0.598 43 V N -1.298 118.719 119.914 0.172 0.000 3.102 43 V HA 0.672 4.792 4.120 0.001 0.000 0.312 43 V C -0.765 175.371 176.094 0.070 0.000 1.135 43 V CA -1.325 60.982 62.300 0.011 0.000 1.022 43 V CB 2.792 34.490 31.823 -0.208 0.000 1.056 43 V HN -0.001 nan 8.190 nan 0.000 0.436 44 I N 2.397 122.984 120.570 0.029 0.000 2.498 44 I HA 0.453 4.624 4.170 0.001 0.000 0.290 44 I C -1.049 175.085 176.117 0.028 0.000 1.032 44 I CA -0.721 60.625 61.300 0.076 0.000 1.073 44 I CB 2.004 40.034 38.000 0.049 0.000 1.251 44 I HN 0.578 nan 8.210 nan 0.000 0.426 45 L N 7.113 128.367 121.223 0.052 0.000 2.260 45 L HA 0.428 4.769 4.340 0.001 0.000 0.289 45 L C -0.898 175.987 176.870 0.025 0.000 1.057 45 L CA -0.215 54.638 54.840 0.021 0.000 0.811 45 L CB 0.987 43.058 42.059 0.019 0.000 1.184 45 L HN 0.469 nan 8.230 nan 0.000 0.429 46 L N 5.809 127.036 121.223 0.008 0.000 2.280 46 L HA 0.470 4.811 4.340 0.001 0.000 0.287 46 L C -0.484 176.385 176.870 -0.001 0.000 1.023 46 L CA -0.178 54.664 54.840 0.003 0.000 0.819 46 L CB 0.978 43.033 42.059 -0.006 0.000 1.212 46 L HN 0.607 nan 8.230 nan 0.000 0.420 47 K N 4.368 124.768 120.400 0.000 0.000 2.240 47 K HA 0.353 4.674 4.320 0.001 0.000 0.271 47 K C -0.601 175.995 176.600 -0.006 0.000 1.018 47 K CA -0.401 55.885 56.287 -0.002 0.000 0.874 47 K CB 0.746 33.247 32.500 0.001 0.000 1.098 47 K HN 0.770 nan 8.250 nan 0.000 0.458 48 N N 1.475 120.171 118.700 -0.007 0.000 2.342 48 N HA 0.155 4.896 4.740 0.001 0.000 0.128 48 N C 0.643 176.149 175.510 -0.006 0.000 1.745 48 N CA 0.156 53.201 53.050 -0.009 0.000 1.221 48 N CB 0.131 38.610 38.487 -0.013 0.000 1.349 48 N HN 0.450 nan 8.380 nan 0.000 0.294 49 T N 0.094 114.645 114.554 -0.006 0.000 2.833 49 T HA 0.071 4.422 4.350 0.001 0.000 0.269 49 T C 0.660 175.358 174.700 -0.003 0.000 1.054 49 T CA 1.112 63.209 62.100 -0.004 0.000 1.135 49 T CB 0.039 68.905 68.868 -0.004 0.000 0.869 49 T HN 0.231 nan 8.240 nan 0.000 0.466 50 V N 0.523 120.435 119.914 -0.003 0.000 3.225 50 V HA 0.469 4.590 4.120 0.001 0.000 0.293 50 V C -1.286 174.807 176.094 -0.002 0.000 1.405 50 V CA -1.083 61.215 62.300 -0.002 0.000 1.038 50 V CB 2.345 34.168 31.823 -0.001 0.000 1.123 50 V HN 0.340 nan 8.190 nan 0.000 0.447 51 S N 4.328 120.027 115.700 -0.002 0.000 2.510 51 S HA 0.524 4.995 4.470 0.001 0.000 0.279 51 S C -0.427 174.171 174.600 -0.003 0.000 1.284 51 S CA -0.409 57.790 58.200 -0.002 0.000 1.059 51 S CB 0.703 63.902 63.200 -0.002 0.000 0.901 51 S HN 0.985 nan 8.310 nan 0.000 0.491 52 Q N 3.148 122.945 119.800 -0.004 0.000 2.342 52 Q HA 0.582 4.923 4.340 0.001 0.000 0.267 52 Q C -0.970 175.021 176.000 -0.016 0.000 1.038 52 Q CA -0.955 54.845 55.803 -0.005 0.000 0.832 52 Q CB 1.592 30.330 28.738 -0.000 0.000 1.323 52 Q HN 0.782 nan 8.270 nan 0.000 0.448 53 M N 3.327 122.909 119.600 -0.030 0.000 2.108 53 M HA 0.348 4.828 4.480 0.001 0.000 0.354 53 M C -1.585 174.659 176.300 -0.094 0.000 1.229 53 M CA -0.706 54.547 55.300 -0.079 0.000 1.081 53 M CB 1.114 33.641 32.600 -0.122 0.000 1.606 53 M HN 0.624 nan 8.290 nan 0.000 0.467 54 V N 6.187 126.046 119.914 -0.092 0.000 2.384 54 V HA 0.280 4.401 4.120 0.001 0.000 0.287 54 V C -0.932 175.120 176.094 -0.069 0.000 1.020 54 V CA -0.701 61.580 62.300 -0.031 0.000 0.850 54 V CB 1.068 32.898 31.823 0.011 0.000 0.987 54 V HN 0.656 nan 8.190 nan 0.000 0.436 55 Y N 3.739 124.078 120.300 0.064 0.000 2.465 55 Y HA 0.114 4.663 4.550 -0.000 0.000 0.331 55 Y C 1.620 177.569 175.900 0.083 0.000 1.102 55 Y CA 0.130 58.281 58.100 0.085 0.000 1.358 55 Y CB 0.649 39.151 38.460 0.069 0.000 1.213 55 Y HN 0.594 nan 8.280 nan 0.000 0.525 56 K N 2.623 123.157 120.400 0.223 0.000 2.103 56 K HA -0.236 4.085 4.320 0.001 0.000 0.207 56 K C 2.086 178.775 176.600 0.148 0.000 1.048 56 K CA 1.360 57.737 56.287 0.151 0.000 0.930 56 K CB -0.150 32.428 32.500 0.129 0.000 0.716 56 K HN 0.835 nan 8.250 nan 0.000 0.444 57 A N 1.050 123.988 122.820 0.196 0.000 2.076 57 A HA -0.123 4.197 4.320 0.001 0.000 0.220 57 A C 2.068 179.713 177.584 0.100 0.000 1.160 57 A CA 1.848 53.967 52.037 0.136 0.000 0.653 57 A CB -0.428 18.648 19.000 0.127 0.000 0.801 57 A HN 0.348 nan 8.150 nan 0.000 0.455 58 A N -1.103 121.790 122.820 0.123 0.000 2.308 58 A HA 0.489 4.810 4.320 0.001 0.000 0.217 58 A C 0.595 178.228 177.584 0.081 0.000 1.216 58 A CA -0.252 51.841 52.037 0.092 0.000 0.864 58 A CB -0.126 18.938 19.000 0.106 0.000 0.902 58 A HN 0.397 nan 8.150 nan 0.000 0.499 59 I N -0.178 120.439 120.570 0.079 0.000 2.365 59 I HA 0.152 4.322 4.170 0.001 0.000 0.291 59 I C 1.467 177.618 176.117 0.056 0.000 1.004 59 I CA -0.254 61.086 61.300 0.067 0.000 1.311 59 I CB 1.838 39.871 38.000 0.056 0.000 1.401 59 I HN 0.206 nan 8.210 nan 0.000 0.491 60 S N 3.290 119.032 115.700 0.071 0.000 2.371 60 S HA 0.035 4.506 4.470 0.001 0.000 0.219 60 S C 0.722 175.348 174.600 0.044 0.000 1.040 60 S CA 0.803 59.035 58.200 0.054 0.000 0.958 60 S CB 0.315 63.556 63.200 0.067 0.000 0.860 60 S HN 0.759 nan 8.310 nan 0.000 0.487 61 T N 0.545 115.153 114.554 0.091 0.000 2.932 61 T HA 0.569 4.920 4.350 0.001 0.000 0.318 61 T C -1.979 172.805 174.700 0.139 0.000 1.265 61 T CA -0.568 61.580 62.100 0.080 0.000 1.036 61 T CB 1.601 70.501 68.868 0.053 0.000 1.209 61 T HN -0.041 nan 8.240 nan 0.000 0.484 62 V N 4.508 124.477 119.914 0.092 0.000 2.357 62 V HA 0.577 4.697 4.120 0.001 0.000 0.284 62 V C -0.366 175.831 176.094 0.171 0.000 1.018 62 V CA -0.641 61.735 62.300 0.127 0.000 0.841 62 V CB 1.436 33.333 31.823 0.123 0.000 0.991 62 V HN 0.724 nan 8.190 nan 0.000 0.437 63 V N 7.348 127.370 119.914 0.180 0.000 2.349 63 V HA 0.384 4.505 4.120 0.001 0.000 0.284 63 V C -2.406 173.760 176.094 0.119 0.000 1.014 63 V CA -1.920 60.484 62.300 0.173 0.000 0.826 63 V CB 1.634 33.594 31.823 0.228 0.000 1.009 63 V HN 0.688 nan 8.190 nan 0.000 0.431 64 P HA 0.161 nan 4.420 nan 0.000 0.271 64 P C 1.035 178.357 177.300 0.036 0.000 1.218 64 P CA -0.133 62.988 63.100 0.036 0.000 0.780 64 P CB 0.823 32.520 31.700 -0.005 0.000 0.901 65 S N 2.107 117.817 115.700 0.017 0.000 2.419 65 S HA -0.130 4.340 4.470 0.001 0.000 0.233 65 S C 0.675 175.283 174.600 0.013 0.000 1.016 65 S CA 0.629 58.840 58.200 0.017 0.000 0.974 65 S CB -0.578 62.626 63.200 0.006 0.000 0.786 65 S HN 0.592 nan 8.310 nan 0.000 0.492 66 R N -0.059 120.444 120.500 0.004 0.000 2.799 66 R HA 0.771 5.112 4.340 0.001 0.000 0.270 66 R C -3.632 172.666 176.300 -0.003 0.000 1.010 66 R CA -2.259 53.842 56.100 0.001 0.000 0.916 66 R CB -0.798 29.499 30.300 -0.005 0.000 1.228 66 R HN -0.105 nan 8.270 nan 0.000 0.469 67 P HA 0.112 nan 4.420 nan 0.000 0.267 67 P C -0.950 176.340 177.300 -0.018 0.000 1.200 67 P CA -0.388 62.714 63.100 0.003 0.000 0.772 67 P CB 0.580 32.284 31.700 0.007 0.000 0.855 68 V N 3.550 123.450 119.914 -0.024 0.000 2.709 68 V HA 0.441 4.562 4.120 0.001 0.000 0.308 68 V C 0.072 176.147 176.094 -0.032 0.000 1.062 68 V CA -0.790 61.472 62.300 -0.063 0.000 0.901 68 V CB 2.047 33.769 31.823 -0.168 0.000 1.003 68 V HN 0.561 nan 8.190 nan 0.000 0.425 69 R N 4.394 124.875 120.500 -0.032 0.000 2.346 69 R HA 0.665 5.006 4.340 0.001 0.000 0.311 69 R C -1.288 175.006 176.300 -0.011 0.000 0.983 69 R CA -0.531 55.564 56.100 -0.008 0.000 0.880 69 R CB 1.276 31.573 30.300 -0.005 0.000 1.100 69 R HN 0.425 nan 8.270 nan 0.000 0.453 70 L N 0.000 121.233 121.223 0.017 0.000 0.000 70 L HA 0.000 4.341 4.340 0.001 0.000 0.000 70 L CA 0.000 54.856 54.840 0.026 0.000 0.000 70 L CB 0.000 42.097 42.059 0.064 0.000 0.000 70 L HN 0.000 nan 8.230 nan 0.000 0.000