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 3bq7_1_A DATA FIRST_RESID 0 DATA SEQUENCE RPVHLWGTEE VAAWLEHLSL CEYKDIFTRH DIRGSGLLHL ERRDLKDLGV DATA SEQUENCE TKVGHMKRIL CGIKELSR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.380 176.300 0.133 0.000 0.893 0 R CA 0.000 56.195 56.100 0.158 0.000 0.921 0 R CB 0.000 30.406 30.300 0.176 0.000 0.687 1 P HA -0.091 nan 4.420 nan 0.000 0.257 1 P C 1.154 178.233 177.300 -0.369 0.000 1.162 1 P CA 0.501 63.495 63.100 -0.176 0.000 0.762 1 P CB 0.747 32.244 31.700 -0.338 0.000 0.753 2 V N 3.573 123.212 119.914 -0.458 0.000 2.418 2 V HA -0.309 3.814 4.120 0.005 0.000 0.258 2 V C 2.139 177.859 176.094 -0.622 0.000 1.088 2 V CA 2.473 64.213 62.300 -0.933 0.000 1.091 2 V CB -1.234 30.197 31.823 -0.653 0.000 0.669 2 V HN 0.773 nan 8.190 nan 0.000 0.461 3 H N -1.179 117.703 119.070 -0.314 0.000 2.548 3 H HA 0.055 4.613 4.556 0.004 0.000 0.268 3 H C 1.873 177.162 175.328 -0.065 0.000 0.975 3 H CA 1.147 57.098 56.048 -0.162 0.000 1.195 3 H CB 0.080 29.784 29.762 -0.097 0.000 1.397 3 H HN 0.532 nan 8.280 nan 0.000 0.572 4 L N -0.548 120.408 121.223 -0.445 0.000 2.693 4 L HA 0.209 4.552 4.340 0.005 0.000 0.235 4 L C -0.293 176.622 176.870 0.074 0.000 1.127 4 L CA -0.353 54.359 54.840 -0.214 0.000 0.914 4 L CB 0.027 41.886 42.059 -0.334 0.000 1.193 4 L HN -0.033 nan 8.230 nan 0.000 0.502 5 W N 2.150 123.380 121.300 -0.116 0.000 2.534 5 W HA 0.168 4.830 4.660 0.004 0.000 0.340 5 W C 1.247 177.745 176.519 -0.034 0.000 1.352 5 W CA -0.072 57.233 57.345 -0.067 0.000 1.305 5 W CB -0.573 28.849 29.460 -0.063 0.000 1.299 5 W HN 0.144 nan 8.180 nan 0.000 0.572 6 G N 1.877 110.759 108.800 0.137 0.000 2.651 6 G HA2 0.094 4.056 3.960 0.005 0.000 0.260 6 G HA3 0.094 4.056 3.960 0.005 0.000 0.260 6 G C 0.977 175.925 174.900 0.080 0.000 1.216 6 G CA 0.074 45.219 45.100 0.077 0.000 0.913 6 G HN 0.502 nan 8.290 nan 0.000 0.535 7 T N -1.042 113.557 114.554 0.074 0.000 2.778 7 T HA -0.147 4.206 4.350 0.005 0.000 0.269 7 T C 2.104 176.841 174.700 0.062 0.000 1.050 7 T CA 2.200 64.355 62.100 0.092 0.000 1.137 7 T CB -0.168 68.750 68.868 0.083 0.000 0.860 7 T HN 0.454 nan 8.240 nan 0.000 0.468 8 E N 0.256 120.461 120.200 0.008 0.000 2.285 8 E HA 0.037 4.390 4.350 0.005 0.000 0.194 8 E C 2.151 178.675 176.600 -0.127 0.000 0.997 8 E CA 0.565 56.944 56.400 -0.035 0.000 0.845 8 E CB -0.113 29.562 29.700 -0.041 0.000 0.782 8 E HN 0.511 nan 8.360 nan 0.000 0.491 9 E N -0.599 119.483 120.200 -0.196 0.000 2.047 9 E HA -0.106 4.247 4.350 0.005 0.000 0.191 9 E C 2.040 178.258 176.600 -0.637 0.000 0.987 9 E CA 0.933 57.011 56.400 -0.537 0.000 0.799 9 E CB -0.274 29.018 29.700 -0.679 0.000 0.752 9 E HN 0.062 nan 8.360 nan 0.000 0.449 10 V N 1.269 121.071 119.914 -0.186 0.000 2.287 10 V HA -0.332 3.791 4.120 0.005 0.000 0.248 10 V C 2.281 178.443 176.094 0.113 0.000 1.053 10 V CA 1.897 64.261 62.300 0.108 0.000 1.027 10 V CB -1.114 30.896 31.823 0.313 0.000 0.646 10 V HN 0.357 nan 8.190 nan 0.000 0.447 11 A N 0.237 123.088 122.820 0.051 0.000 1.896 11 A HA -0.309 4.014 4.320 0.005 0.000 0.220 11 A C 2.460 180.030 177.584 -0.023 0.000 1.206 11 A CA 3.032 55.088 52.037 0.033 0.000 0.647 11 A CB -1.118 17.887 19.000 0.010 0.000 0.828 11 A HN 0.669 nan 8.150 nan 0.000 0.455 12 A N -1.562 121.187 122.820 -0.117 0.000 1.849 12 A HA -0.214 4.109 4.320 0.005 0.000 0.217 12 A C 1.935 179.468 177.584 -0.085 0.000 1.202 12 A CA 1.991 53.930 52.037 -0.163 0.000 0.629 12 A CB -1.343 17.474 19.000 -0.306 0.000 0.834 12 A HN 0.999 nan 8.150 nan 0.000 0.447 13 W N 0.634 121.758 121.300 -0.293 0.000 2.280 13 W HA -0.316 4.345 4.660 0.002 0.000 0.332 13 W C 1.937 178.486 176.519 0.049 0.000 1.300 13 W CA 2.599 59.909 57.345 -0.058 0.000 1.274 13 W CB -0.793 28.712 29.460 0.076 0.000 1.141 13 W HN 0.301 nan 8.180 nan 0.000 0.474 14 L N -0.103 121.083 121.223 -0.061 0.000 2.042 14 L HA -0.250 4.093 4.340 0.005 0.000 0.210 14 L C 2.518 179.225 176.870 -0.270 0.000 1.076 14 L CA 2.121 56.738 54.840 -0.372 0.000 0.749 14 L CB -1.099 40.815 42.059 -0.242 0.000 0.893 14 L HN 0.159 nan 8.230 nan 0.000 0.432 15 E N -0.849 119.278 120.200 -0.122 0.000 2.268 15 E HA -0.242 4.111 4.350 0.005 0.000 0.195 15 E C 2.042 178.625 176.600 -0.029 0.000 0.995 15 E CA 0.737 57.093 56.400 -0.074 0.000 0.836 15 E CB 0.016 29.690 29.700 -0.042 0.000 0.763 15 E HN 0.540 nan 8.360 nan 0.000 0.491 16 H N -0.593 118.347 119.070 -0.215 0.000 2.535 16 H HA 0.071 4.630 4.556 0.004 0.000 0.273 16 H C 1.343 176.513 175.328 -0.263 0.000 0.983 16 H CA 0.512 56.441 56.048 -0.198 0.000 1.238 16 H CB 0.445 30.103 29.762 -0.174 0.000 1.412 16 H HN 0.218 nan 8.280 nan 0.000 0.562 17 L N -0.352 120.675 121.223 -0.327 0.000 2.693 17 L HA 0.116 4.458 4.340 0.005 0.000 0.235 17 L C 0.449 177.155 176.870 -0.273 0.000 1.127 17 L CA -0.044 54.565 54.840 -0.385 0.000 0.914 17 L CB 0.585 42.279 42.059 -0.608 0.000 1.193 17 L HN 0.012 nan 8.230 nan 0.000 0.502 18 S N 0.932 116.505 115.700 -0.210 0.000 3.812 18 S HA -0.136 4.337 4.470 0.005 0.000 0.341 18 S C 0.409 174.903 174.600 -0.177 0.000 1.057 18 S CA 0.375 58.480 58.200 -0.157 0.000 1.015 18 S CB -1.502 61.618 63.200 -0.132 0.000 0.893 18 S HN 0.376 nan 8.310 nan 0.000 0.476 19 L N -0.417 120.691 121.223 -0.191 0.000 3.255 19 L HA 0.211 4.554 4.340 0.005 0.000 0.293 19 L C 1.622 178.462 176.870 -0.050 0.000 1.302 19 L CA -0.477 54.293 54.840 -0.117 0.000 0.977 19 L CB 0.201 42.138 42.059 -0.203 0.000 1.390 19 L HN 0.515 nan 8.230 nan 0.000 0.588 20 C N 0.277 119.522 119.300 -0.092 0.000 2.411 20 C HA -0.184 4.279 4.460 0.005 0.000 0.279 20 C C 2.379 177.323 174.990 -0.077 0.000 1.288 20 C CA 1.346 60.320 59.018 -0.073 0.000 1.764 20 C CB -0.912 26.788 27.740 -0.068 0.000 1.974 20 C HN 0.767 nan 8.230 nan 0.000 0.498 21 E N -0.293 119.816 120.200 -0.152 0.000 2.501 21 E HA -0.211 4.141 4.350 0.005 0.000 0.203 21 E C 0.847 177.231 176.600 -0.360 0.000 1.072 21 E CA 1.408 57.648 56.400 -0.267 0.000 0.885 21 E CB -0.421 29.050 29.700 -0.383 0.000 0.813 21 E HN 0.826 nan 8.360 nan 0.000 0.556 22 Y N 0.289 120.560 120.300 -0.048 0.000 2.445 22 Y HA 0.288 4.842 4.550 0.006 0.000 0.247 22 Y C 1.639 177.576 175.900 0.062 0.000 1.129 22 Y CA -0.545 57.564 58.100 0.015 0.000 1.251 22 Y CB 0.588 38.987 38.460 -0.102 0.000 1.176 22 Y HN -0.128 nan 8.280 nan 0.000 0.522 23 K N 0.711 121.180 120.400 0.114 0.000 2.160 23 K HA -0.216 4.106 4.320 0.005 0.000 0.206 23 K C 0.679 177.395 176.600 0.194 0.000 1.047 23 K CA 2.080 58.441 56.287 0.123 0.000 0.930 23 K CB -0.168 32.362 32.500 0.050 0.000 0.720 23 K HN 0.399 nan 8.250 nan 0.000 0.450 24 D N 0.856 121.358 120.400 0.170 0.000 2.119 24 D HA -0.177 4.466 4.640 0.005 0.000 0.199 24 D C 1.878 178.323 176.300 0.242 0.000 0.987 24 D CA 1.777 55.876 54.000 0.166 0.000 0.858 24 D CB -0.284 40.589 40.800 0.122 0.000 1.008 24 D HN 0.188 nan 8.370 nan 0.000 0.450 25 I N -0.923 119.827 120.570 0.300 0.000 2.145 25 I HA -0.287 3.885 4.170 0.005 0.000 0.244 25 I C 1.944 178.301 176.117 0.399 0.000 1.075 25 I CA 1.416 62.940 61.300 0.373 0.000 1.332 25 I CB -0.866 37.327 38.000 0.321 0.000 1.033 25 I HN -0.084 nan 8.210 nan 0.000 0.410 26 F N 1.872 121.942 119.950 0.199 0.000 2.287 26 F HA -0.167 4.363 4.527 0.006 0.000 0.301 26 F C 2.598 178.501 175.800 0.172 0.000 1.069 26 F CA 1.852 59.956 58.000 0.175 0.000 1.372 26 F CB -0.833 38.274 39.000 0.179 0.000 1.056 26 F HN 0.105 nan 8.300 nan 0.000 0.523 27 T N -1.206 113.537 114.554 0.315 0.000 2.953 27 T HA -0.019 4.334 4.350 0.005 0.000 0.247 27 T C 2.046 176.834 174.700 0.148 0.000 1.029 27 T CA 0.557 62.777 62.100 0.199 0.000 1.144 27 T CB 0.039 68.998 68.868 0.152 0.000 0.870 27 T HN 0.101 nan 8.240 nan 0.000 0.446 28 R N 0.699 121.290 120.500 0.153 0.000 2.083 28 R HA -0.085 4.258 4.340 0.005 0.000 0.237 28 R C 1.688 177.973 176.300 -0.025 0.000 1.137 28 R CA 1.463 57.592 56.100 0.048 0.000 0.951 28 R CB -0.450 29.858 30.300 0.014 0.000 0.851 28 R HN 0.473 nan 8.270 nan 0.000 0.434 29 H N 0.536 119.613 119.070 0.012 0.000 2.574 29 H HA 0.008 4.567 4.556 0.005 0.000 0.277 29 H C -0.215 175.104 175.328 -0.014 0.000 1.058 29 H CA 0.367 56.402 56.048 -0.022 0.000 1.171 29 H CB -0.487 29.228 29.762 -0.078 0.000 1.304 29 H HN 0.130 nan 8.280 nan 0.000 0.620 30 D N 0.669 121.123 120.400 0.090 0.000 2.704 30 D HA -0.184 4.459 4.640 0.005 0.000 0.232 30 D C -0.556 175.792 176.300 0.080 0.000 1.183 30 D CA 0.125 54.168 54.000 0.072 0.000 0.647 30 D CB -1.110 39.713 40.800 0.038 0.000 1.013 30 D HN 0.323 nan 8.370 nan 0.000 0.415 31 I N 2.051 122.682 120.570 0.102 0.000 2.455 31 I HA 0.011 4.184 4.170 0.005 0.000 0.303 31 I C 1.490 177.688 176.117 0.135 0.000 1.180 31 I CA 0.121 61.475 61.300 0.090 0.000 1.469 31 I CB -0.530 37.515 38.000 0.074 0.000 1.480 31 I HN 0.008 nan 8.210 nan 0.000 0.669 32 R N 3.151 123.710 120.500 0.100 0.000 2.738 32 R HA 0.191 4.534 4.340 0.005 0.000 0.275 32 R C 1.554 177.936 176.300 0.137 0.000 1.121 32 R CA 0.351 56.519 56.100 0.115 0.000 1.207 32 R CB 0.066 30.411 30.300 0.075 0.000 1.141 32 R HN 0.622 nan 8.270 nan 0.000 0.571 33 G N 0.161 109.059 108.800 0.164 0.000 2.679 33 G HA2 -0.359 3.604 3.960 0.005 0.000 0.217 33 G HA3 -0.359 3.604 3.960 0.005 0.000 0.217 33 G C 1.446 176.347 174.900 0.002 0.000 1.267 33 G CA 1.653 46.821 45.100 0.113 0.000 0.799 33 G HN 0.609 nan 8.290 nan 0.000 0.606 34 S N 0.974 116.691 115.700 0.028 0.000 2.381 34 S HA -0.123 4.350 4.470 0.005 0.000 0.230 34 S C 2.512 177.175 174.600 0.105 0.000 1.052 34 S CA 2.338 60.578 58.200 0.067 0.000 1.068 34 S CB -1.144 62.093 63.200 0.061 0.000 0.918 34 S HN 0.750 nan 8.310 nan 0.000 0.448 35 G N 1.923 110.755 108.800 0.052 0.000 2.574 35 G HA2 -0.230 3.733 3.960 0.005 0.000 0.220 35 G HA3 -0.230 3.733 3.960 0.005 0.000 0.220 35 G C 1.488 176.443 174.900 0.092 0.000 1.173 35 G CA 1.225 46.354 45.100 0.048 0.000 0.772 35 G HN 0.545 nan 8.290 nan 0.000 0.585 36 L N -0.304 120.952 121.223 0.055 0.000 2.010 36 L HA -0.193 4.150 4.340 0.005 0.000 0.219 36 L C 2.833 179.693 176.870 -0.017 0.000 1.077 36 L CA 1.052 55.897 54.840 0.008 0.000 0.773 36 L CB -0.623 41.356 42.059 -0.133 0.000 0.892 36 L HN 0.176 nan 8.230 nan 0.000 0.436 37 L N -0.971 120.230 121.223 -0.036 0.000 2.456 37 L HA -0.239 4.104 4.340 0.005 0.000 0.225 37 L C 1.469 178.133 176.870 -0.343 0.000 1.142 37 L CA 1.677 56.416 54.840 -0.170 0.000 0.796 37 L CB -1.025 40.926 42.059 -0.179 0.000 0.920 37 L HN 0.365 nan 8.230 nan 0.000 0.446 38 H N -3.127 115.913 119.070 -0.050 0.000 3.078 38 H HA 0.353 4.910 4.556 0.002 0.000 0.263 38 H C 0.264 175.578 175.328 -0.023 0.000 1.177 38 H CA -0.888 55.140 56.048 -0.034 0.000 1.128 38 H CB -0.017 29.726 29.762 -0.033 0.000 1.623 38 H HN 0.039 nan 8.280 nan 0.000 0.592 39 L N 1.774 123.044 121.223 0.078 0.000 2.514 39 L HA 0.019 4.362 4.340 0.005 0.000 0.280 39 L C 0.262 177.154 176.870 0.036 0.000 1.223 39 L CA 0.931 55.797 54.840 0.044 0.000 0.864 39 L CB 0.510 42.599 42.059 0.049 0.000 1.118 39 L HN 0.343 nan 8.230 nan 0.000 0.494 40 E N 1.568 121.783 120.200 0.025 0.000 2.299 40 E HA 0.264 4.617 4.350 0.005 0.000 0.265 40 E C 0.222 176.833 176.600 0.018 0.000 0.911 40 E CA -0.921 55.492 56.400 0.021 0.000 0.789 40 E CB 1.856 31.568 29.700 0.019 0.000 1.246 40 E HN 0.398 nan 8.360 nan 0.000 0.427 41 R N 1.369 121.880 120.500 0.019 0.000 2.165 41 R HA -0.301 4.041 4.340 0.005 0.000 0.254 41 R C 1.698 178.005 176.300 0.011 0.000 1.153 41 R CA 2.128 58.239 56.100 0.018 0.000 0.971 41 R CB -0.014 30.296 30.300 0.016 0.000 0.878 41 R HN 0.477 nan 8.270 nan 0.000 0.449 42 R N -0.037 120.467 120.500 0.007 0.000 2.066 42 R HA -0.096 4.247 4.340 0.005 0.000 0.232 42 R C 2.048 178.341 176.300 -0.012 0.000 1.131 42 R CA 1.608 57.709 56.100 0.001 0.000 0.955 42 R CB -0.318 29.984 30.300 0.003 0.000 0.851 42 R HN 0.388 nan 8.270 nan 0.000 0.432 43 D N 1.073 121.462 120.400 -0.018 0.000 2.116 43 D HA -0.194 4.449 4.640 0.005 0.000 0.193 43 D C 2.020 178.271 176.300 -0.081 0.000 0.998 43 D CA 1.253 55.222 54.000 -0.051 0.000 0.836 43 D CB -0.235 40.536 40.800 -0.049 0.000 0.951 43 D HN 0.228 nan 8.370 nan 0.000 0.449 44 L N 0.550 121.749 121.223 -0.040 0.000 2.046 44 L HA -0.158 4.185 4.340 0.005 0.000 0.208 44 L C 2.482 179.343 176.870 -0.014 0.000 1.077 44 L CA 1.150 55.977 54.840 -0.023 0.000 0.747 44 L CB -0.396 41.679 42.059 0.027 0.000 0.896 44 L HN -0.026 nan 8.230 nan 0.000 0.432 45 K N -0.113 120.286 120.400 -0.003 0.000 2.097 45 K HA -0.164 4.159 4.320 0.005 0.000 0.206 45 K C 1.678 178.278 176.600 0.000 0.000 1.049 45 K CA 1.355 57.649 56.287 0.011 0.000 0.933 45 K CB -0.116 32.392 32.500 0.014 0.000 0.717 45 K HN 0.314 nan 8.250 nan 0.000 0.442 46 D N 0.805 121.189 120.400 -0.027 0.000 2.183 46 D HA -0.088 4.555 4.640 0.005 0.000 0.203 46 D C 1.636 177.877 176.300 -0.099 0.000 0.969 46 D CA 0.714 54.694 54.000 -0.033 0.000 0.842 46 D CB 0.125 40.906 40.800 -0.032 0.000 0.957 46 D HN 0.134 nan 8.370 nan 0.000 0.484 47 L N -0.325 120.791 121.223 -0.178 0.000 2.610 47 L HA 0.042 4.385 4.340 0.005 0.000 0.232 47 L C 1.550 178.372 176.870 -0.079 0.000 1.149 47 L CA 0.615 55.258 54.840 -0.329 0.000 0.872 47 L CB 0.022 41.830 42.059 -0.418 0.000 0.992 47 L HN 0.184 nan 8.230 nan 0.000 0.447 48 G N -0.867 107.948 108.800 0.025 0.000 2.284 48 G HA2 -0.265 3.697 3.960 0.005 0.000 0.230 48 G HA3 -0.265 3.697 3.960 0.005 0.000 0.230 48 G C 0.365 175.396 174.900 0.218 0.000 1.021 48 G CA 0.060 45.242 45.100 0.137 0.000 0.619 48 G HN 0.060 nan 8.290 nan 0.000 0.510 49 V N 2.495 122.529 119.914 0.201 0.000 2.599 49 V HA 0.416 4.538 4.120 0.005 0.000 0.300 49 V C 1.615 177.788 176.094 0.132 0.000 1.034 49 V CA 1.747 64.152 62.300 0.175 0.000 1.115 49 V CB 1.046 32.838 31.823 -0.052 0.000 0.934 49 V HN 0.944 nan 8.190 nan 0.000 0.485 50 T N 0.933 115.579 114.554 0.155 0.000 3.105 50 T HA 0.176 4.529 4.350 0.005 0.000 0.257 50 T C 0.555 175.272 174.700 0.027 0.000 0.949 50 T CA -0.429 61.718 62.100 0.079 0.000 0.959 50 T CB 0.039 68.951 68.868 0.073 0.000 1.205 50 T HN 0.439 nan 8.240 nan 0.000 0.496 51 K N 2.553 122.948 120.400 -0.008 0.000 2.351 51 K HA 0.333 4.656 4.320 0.005 0.000 0.287 51 K C 1.119 177.652 176.600 -0.112 0.000 1.068 51 K CA -0.252 55.943 56.287 -0.155 0.000 0.998 51 K CB 1.034 33.253 32.500 -0.468 0.000 0.968 51 K HN 0.001 nan 8.250 nan 0.000 0.464 52 V N 3.366 123.246 119.914 -0.056 0.000 2.236 52 V HA -0.348 3.775 4.120 0.005 0.000 0.255 52 V C 2.330 178.424 176.094 -0.000 0.000 1.068 52 V CA 2.453 64.744 62.300 -0.016 0.000 1.044 52 V CB -0.902 30.913 31.823 -0.013 0.000 0.653 52 V HN 1.118 nan 8.190 nan 0.000 0.448 53 G N -2.091 106.691 108.800 -0.030 0.000 2.549 53 G HA2 -0.281 3.682 3.960 0.005 0.000 0.222 53 G HA3 -0.281 3.682 3.960 0.005 0.000 0.222 53 G C 1.204 176.203 174.900 0.166 0.000 1.100 53 G CA 1.390 46.509 45.100 0.032 0.000 0.739 53 G HN 0.743 nan 8.290 nan 0.000 0.577 54 H N -1.317 117.754 119.070 0.001 0.000 2.406 54 H HA 0.226 4.785 4.556 0.004 0.000 0.304 54 H C 2.722 178.011 175.328 -0.065 0.000 1.042 54 H CA 0.204 56.232 56.048 -0.034 0.000 1.360 54 H CB 0.138 29.895 29.762 -0.008 0.000 1.448 54 H HN 0.250 nan 8.280 nan 0.000 0.553 55 M N 0.938 120.594 119.600 0.094 0.000 2.080 55 M HA -0.195 4.288 4.480 0.005 0.000 0.260 55 M C 2.090 178.426 176.300 0.061 0.000 1.068 55 M CA 1.441 56.773 55.300 0.053 0.000 1.109 55 M CB -0.090 32.536 32.600 0.043 0.000 1.342 55 M HN 0.114 nan 8.290 nan 0.000 0.405 56 K N 0.132 120.566 120.400 0.056 0.000 2.009 56 K HA -0.182 4.140 4.320 0.005 0.000 0.210 56 K C 1.912 178.544 176.600 0.054 0.000 1.049 56 K CA 1.530 57.848 56.287 0.051 0.000 0.929 56 K CB -0.791 31.733 32.500 0.041 0.000 0.714 56 K HN 0.374 nan 8.250 nan 0.000 0.440 57 R N 0.848 121.377 120.500 0.049 0.000 2.103 57 R HA -0.117 4.225 4.340 0.005 0.000 0.242 57 R C 2.414 178.719 176.300 0.008 0.000 1.142 57 R CA 1.508 57.615 56.100 0.011 0.000 0.960 57 R CB -0.264 30.024 30.300 -0.021 0.000 0.858 57 R HN 0.152 nan 8.270 nan 0.000 0.439 58 I N 0.662 121.247 120.570 0.024 0.000 2.163 58 I HA -0.293 3.880 4.170 0.005 0.000 0.240 58 I C 2.307 178.593 176.117 0.282 0.000 1.081 58 I CA 1.075 62.462 61.300 0.145 0.000 1.353 58 I CB -0.300 37.787 38.000 0.146 0.000 1.054 58 I HN 0.213 nan 8.210 nan 0.000 0.407 59 L N 0.092 121.415 121.223 0.167 0.000 2.013 59 L HA -0.289 4.054 4.340 0.005 0.000 0.212 59 L C 2.679 179.624 176.870 0.125 0.000 1.073 59 L CA 1.436 56.355 54.840 0.131 0.000 0.753 59 L CB -0.760 41.346 42.059 0.079 0.000 0.890 59 L HN 0.421 nan 8.230 nan 0.000 0.432 60 C N -0.133 119.234 119.300 0.112 0.000 2.446 60 C HA -0.001 4.462 4.460 0.005 0.000 0.279 60 C C 2.810 177.891 174.990 0.152 0.000 1.366 60 C CA 0.505 59.581 59.018 0.096 0.000 1.763 60 C CB -1.467 26.311 27.740 0.064 0.000 1.929 60 C HN 0.698 nan 8.230 nan 0.000 0.509 61 G N 0.560 109.509 108.800 0.247 0.000 2.498 61 G HA2 -0.095 3.868 3.960 0.005 0.000 0.219 61 G HA3 -0.095 3.868 3.960 0.005 0.000 0.219 61 G C 1.367 176.558 174.900 0.484 0.000 1.119 61 G CA 0.608 45.974 45.100 0.444 0.000 0.766 61 G HN 0.407 nan 8.290 nan 0.000 0.552 62 I N 0.331 121.066 120.570 0.276 0.000 2.296 62 I HA 0.025 4.197 4.170 0.005 0.000 0.242 62 I C 2.507 178.620 176.117 -0.007 0.000 1.087 62 I CA 0.909 62.236 61.300 0.046 0.000 1.393 62 I CB -0.984 37.018 38.000 0.002 0.000 1.093 62 I HN 0.125 nan 8.210 nan 0.000 0.421 63 K N 0.865 121.274 120.400 0.014 0.000 2.103 63 K HA -0.239 4.084 4.320 0.005 0.000 0.207 63 K C 1.852 178.454 176.600 0.003 0.000 1.048 63 K CA 1.428 57.709 56.287 -0.010 0.000 0.930 63 K CB -0.103 32.399 32.500 0.003 0.000 0.716 63 K HN 0.260 nan 8.250 nan 0.000 0.444 64 E N 0.409 120.637 120.200 0.048 0.000 2.515 64 E HA -0.139 4.214 4.350 0.005 0.000 0.201 64 E C 1.398 178.035 176.600 0.062 0.000 1.071 64 E CA 0.304 56.746 56.400 0.069 0.000 0.880 64 E CB 0.230 30.000 29.700 0.118 0.000 0.828 64 E HN 0.286 nan 8.360 nan 0.000 0.540 65 L N -0.947 120.280 121.223 0.006 0.000 2.546 65 L HA 0.007 4.350 4.340 0.005 0.000 0.182 65 L C 2.414 179.217 176.870 -0.112 0.000 1.167 65 L CA 0.526 55.324 54.840 -0.070 0.000 0.845 65 L CB -0.547 41.386 42.059 -0.210 0.000 1.134 65 L HN 0.065 nan 8.230 nan 0.000 0.500 66 S N 0.157 115.773 115.700 -0.141 0.000 2.377 66 S HA -0.203 4.270 4.470 0.005 0.000 0.224 66 S C 1.258 175.809 174.600 -0.081 0.000 1.042 66 S CA 1.104 59.226 58.200 -0.130 0.000 1.086 66 S CB -0.548 62.570 63.200 -0.138 0.000 0.995 66 S HN 0.252 nan 8.310 nan 0.000 0.428 67 R N 0.000 120.465 120.500 -0.059 0.000 0.000 67 R HA 0.000 4.343 4.340 0.005 0.000 0.000 67 R CA 0.000 56.079 56.100 -0.035 0.000 0.000 67 R CB 0.000 30.287 30.300 -0.022 0.000 0.000 67 R HN 0.000 nan 8.270 nan 0.000 0.000