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 2h2k_1_A DATA FIRST_RESID -1 DATA SEQUENCE SLMAAEPLTE LEESIETVVT TFFTFARQEG RKDSLSVNEF KELVTQQLPH DATA SEQUENCE LLKDVGSLDE KMKSLDVNQD SELKFNEYWR LIGELAKEIR KKK 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 -1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 -1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 0 L N 3.291 124.514 121.223 0.000 0.000 2.056 0 L HA -0.060 4.280 4.340 -0.001 0.000 0.207 0 L C 2.423 179.294 176.870 0.002 0.000 1.078 0 L CA 1.061 55.902 54.840 0.001 0.000 0.749 0 L CB -0.430 41.630 42.059 0.002 0.000 0.901 0 L HN 0.653 nan 8.230 nan 0.000 0.433 1 M N -0.199 119.402 119.600 0.002 0.000 2.296 1 M HA -0.098 4.381 4.480 -0.001 0.000 0.265 1 M C 2.455 178.757 176.300 0.003 0.000 1.064 1 M CA 1.461 56.763 55.300 0.003 0.000 1.109 1 M CB -1.275 31.326 32.600 0.003 0.000 1.396 1 M HN 0.265 nan 8.290 nan 0.000 0.430 2 A N -0.328 122.494 122.820 0.002 0.000 2.019 2 A HA 0.084 4.403 4.320 -0.001 0.000 0.219 2 A C 2.177 179.762 177.584 0.003 0.000 1.164 2 A CA 1.677 53.715 52.037 0.002 0.000 0.644 2 A CB -0.595 18.405 19.000 -0.000 0.000 0.805 2 A HN 0.464 nan 8.150 nan 0.000 0.449 3 A N -0.958 121.864 122.820 0.003 0.000 2.251 3 A HA 0.217 4.537 4.320 -0.001 0.000 0.209 3 A C 0.565 178.152 177.584 0.006 0.000 1.187 3 A CA -0.045 51.995 52.037 0.004 0.000 0.823 3 A CB 0.032 19.034 19.000 0.003 0.000 0.846 3 A HN 0.323 nan 8.150 nan 0.000 0.486 4 E N 1.729 121.933 120.200 0.007 0.000 2.227 4 E HA 0.319 4.668 4.350 -0.001 0.000 0.282 4 E C -2.434 174.173 176.600 0.010 0.000 1.015 4 E CA -1.987 54.418 56.400 0.008 0.000 0.823 4 E CB 1.085 30.790 29.700 0.008 0.000 1.081 4 E HN 0.293 nan 8.360 nan 0.000 0.396 5 P HA 0.147 nan 4.420 nan 0.000 0.275 5 P C 0.170 177.480 177.300 0.018 0.000 1.228 5 P CA -0.326 62.783 63.100 0.015 0.000 0.786 5 P CB 0.906 32.616 31.700 0.016 0.000 0.927 6 L N 1.677 122.913 121.223 0.021 0.000 2.506 6 L HA 0.029 4.369 4.340 -0.001 0.000 0.281 6 L C 1.694 178.580 176.870 0.026 0.000 1.228 6 L CA 0.215 55.070 54.840 0.025 0.000 0.850 6 L CB -0.102 41.975 42.059 0.031 0.000 1.110 6 L HN 0.582 nan 8.230 nan 0.000 0.496 7 T N -0.939 113.632 114.554 0.027 0.000 2.726 7 T HA 0.067 4.417 4.350 -0.001 0.000 0.294 7 T C 0.939 175.660 174.700 0.034 0.000 1.013 7 T CA -0.656 61.461 62.100 0.027 0.000 0.996 7 T CB 0.770 69.654 68.868 0.027 0.000 1.016 7 T HN 0.569 nan 8.240 nan 0.000 0.529 8 E N -0.066 120.153 120.200 0.033 0.000 2.110 8 E HA -0.015 4.334 4.350 -0.001 0.000 0.193 8 E C 1.818 178.445 176.600 0.045 0.000 0.988 8 E CA 0.644 57.066 56.400 0.037 0.000 0.804 8 E CB -0.455 29.264 29.700 0.031 0.000 0.745 8 E HN 0.529 nan 8.360 nan 0.000 0.458 9 L N 1.157 122.406 121.223 0.045 0.000 2.044 9 L HA -0.093 4.247 4.340 -0.001 0.000 0.205 9 L C 1.752 178.661 176.870 0.065 0.000 1.075 9 L CA 1.807 56.680 54.840 0.055 0.000 0.747 9 L CB -0.315 41.773 42.059 0.049 0.000 0.903 9 L HN 0.027 nan 8.230 nan 0.000 0.435 10 E N -0.522 119.711 120.200 0.055 0.000 2.077 10 E HA -0.287 4.062 4.350 -0.001 0.000 0.193 10 E C 2.039 178.680 176.600 0.067 0.000 0.989 10 E CA 1.403 57.837 56.400 0.057 0.000 0.800 10 E CB -0.147 29.577 29.700 0.041 0.000 0.746 10 E HN 0.634 nan 8.360 nan 0.000 0.452 11 E N 0.499 120.737 120.200 0.063 0.000 2.106 11 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 11 E C 1.953 178.607 176.600 0.091 0.000 0.984 11 E CA 1.062 57.504 56.400 0.070 0.000 0.806 11 E CB 0.155 29.890 29.700 0.058 0.000 0.750 11 E HN 0.026 nan 8.360 nan 0.000 0.458 12 S N 0.353 116.108 115.700 0.092 0.000 2.368 12 S HA -0.099 4.370 4.470 -0.001 0.000 0.224 12 S C 1.909 176.599 174.600 0.151 0.000 1.029 12 S CA 0.910 59.176 58.200 0.110 0.000 0.988 12 S CB -0.146 63.110 63.200 0.092 0.000 0.838 12 S HN 0.284 nan 8.310 nan 0.000 0.462 13 I N 1.825 122.486 120.570 0.152 0.000 2.179 13 I HA -0.232 3.938 4.170 -0.001 0.000 0.242 13 I C 2.744 178.986 176.117 0.208 0.000 1.088 13 I CA 1.642 63.061 61.300 0.199 0.000 1.357 13 I CB -0.525 37.568 38.000 0.156 0.000 1.051 13 I HN 0.438 nan 8.210 nan 0.000 0.409 14 E N 0.870 121.162 120.200 0.153 0.000 2.110 14 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 14 E C 1.922 178.641 176.600 0.198 0.000 0.988 14 E CA 1.985 58.475 56.400 0.150 0.000 0.804 14 E CB -0.351 29.409 29.700 0.100 0.000 0.745 14 E HN 0.328 nan 8.360 nan 0.000 0.458 15 T N 0.505 115.172 114.554 0.190 0.000 2.746 15 T HA -0.099 4.251 4.350 -0.001 0.000 0.267 15 T C 1.920 176.791 174.700 0.286 0.000 1.039 15 T CA 1.342 63.567 62.100 0.207 0.000 1.142 15 T CB -0.183 68.784 68.868 0.166 0.000 0.866 15 T HN 0.073 nan 8.240 nan 0.000 0.444 16 V N 1.279 121.386 119.914 0.322 0.000 2.332 16 V HA -0.152 3.968 4.120 -0.001 0.000 0.248 16 V C 2.610 179.073 176.094 0.616 0.000 1.055 16 V CA 1.386 63.948 62.300 0.438 0.000 1.038 16 V CB -0.686 31.408 31.823 0.451 0.000 0.651 16 V HN 0.331 nan 8.190 nan 0.000 0.450 17 V N 0.744 120.996 119.914 0.563 0.000 2.323 17 V HA -0.213 3.906 4.120 -0.001 0.000 0.244 17 V C 2.811 179.265 176.094 0.599 0.000 1.041 17 V CA 2.357 65.045 62.300 0.646 0.000 1.025 17 V CB -1.165 30.899 31.823 0.402 0.000 0.656 17 V HN 0.814 nan 8.190 nan 0.000 0.451 18 T N -2.418 112.395 114.554 0.432 0.000 2.788 18 T HA -0.234 4.115 4.350 -0.001 0.000 0.268 18 T C 1.817 176.741 174.700 0.373 0.000 1.044 18 T CA 2.074 64.404 62.100 0.384 0.000 1.139 18 T CB -0.864 68.148 68.868 0.239 0.000 0.867 18 T HN 0.427 nan 8.240 nan 0.000 0.454 19 T N 1.551 116.321 114.554 0.360 0.000 2.720 19 T HA -0.048 4.301 4.350 -0.001 0.000 0.268 19 T C 1.297 176.181 174.700 0.307 0.000 1.037 19 T CA 1.494 63.812 62.100 0.363 0.000 1.144 19 T CB -0.696 68.393 68.868 0.369 0.000 0.864 19 T HN 0.463 nan 8.240 nan 0.000 0.444 20 F N 1.237 121.172 119.950 -0.026 0.000 2.069 20 F HA -0.112 4.415 4.527 -0.001 0.000 0.298 20 F C 1.717 177.350 175.800 -0.279 0.000 1.113 20 F CA 1.329 59.046 58.000 -0.472 0.000 1.214 20 F CB -0.585 37.936 39.000 -0.798 0.000 0.978 20 F HN 0.139 nan 8.300 nan 0.000 0.474 21 F N 0.059 120.076 119.950 0.112 0.000 2.234 21 F HA -0.136 4.391 4.527 -0.001 0.000 0.299 21 F C 2.474 178.229 175.800 -0.075 0.000 1.087 21 F CA 1.540 59.530 58.000 -0.017 0.000 1.340 21 F CB -1.210 37.862 39.000 0.120 0.000 1.031 21 F HN -0.115 nan 8.300 nan 0.000 0.500 22 T N -0.088 114.539 114.554 0.121 0.000 2.746 22 T HA -0.186 4.163 4.350 -0.001 0.000 0.267 22 T C 1.646 176.215 174.700 -0.218 0.000 1.039 22 T CA 1.502 63.577 62.100 -0.041 0.000 1.142 22 T CB -0.482 68.352 68.868 -0.057 0.000 0.866 22 T HN 0.102 nan 8.240 nan 0.000 0.444 23 F N 1.004 120.866 119.950 -0.147 0.000 2.335 23 F HA 0.305 4.832 4.527 -0.000 0.000 0.296 23 F C 2.489 178.145 175.800 -0.241 0.000 1.091 23 F CA 0.356 58.253 58.000 -0.171 0.000 1.399 23 F CB -0.435 38.466 39.000 -0.166 0.000 1.067 23 F HN 0.093 nan 8.300 nan 0.000 0.520 24 A N -0.328 122.331 122.820 -0.269 0.000 2.119 24 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 24 A C 1.946 179.443 177.584 -0.144 0.000 1.153 24 A CA 0.918 52.743 52.037 -0.354 0.000 0.692 24 A CB -0.408 18.085 19.000 -0.845 0.000 0.799 24 A HN 0.169 nan 8.150 nan 0.000 0.458 25 R N -0.333 120.117 120.500 -0.082 0.000 2.310 25 R HA 0.106 4.445 4.340 -0.001 0.000 0.202 25 R C 1.831 178.108 176.300 -0.039 0.000 0.933 25 R CA 0.375 56.460 56.100 -0.025 0.000 1.054 25 R CB -0.101 30.201 30.300 0.004 0.000 0.985 25 R HN 0.460 nan 8.270 nan 0.000 0.489 26 Q N 0.673 120.439 119.800 -0.057 0.000 2.119 26 Q HA -0.085 4.255 4.340 -0.001 0.000 0.201 26 Q C 0.199 176.185 176.000 -0.023 0.000 0.972 26 Q CA 1.362 57.136 55.803 -0.048 0.000 0.847 26 Q CB 0.093 28.800 28.738 -0.052 0.000 0.903 26 Q HN 0.584 nan 8.270 nan 0.000 0.433 27 E N -2.264 117.928 120.200 -0.014 0.000 2.433 27 E HA 0.479 4.828 4.350 -0.001 0.000 0.278 27 E C 0.205 176.807 176.600 0.003 0.000 0.976 27 E CA -0.358 56.041 56.400 -0.002 0.000 0.793 27 E CB 1.475 31.178 29.700 0.004 0.000 1.311 27 E HN 0.075 nan 8.360 nan 0.000 0.460 28 G N 1.610 110.415 108.800 0.008 0.000 2.602 28 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.306 28 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.306 28 G C -0.296 174.615 174.900 0.019 0.000 1.301 28 G CA 0.237 45.346 45.100 0.014 0.000 0.974 28 G HN 0.590 nan 8.290 nan 0.000 0.547 29 R N 1.011 121.527 120.500 0.027 0.000 2.538 29 R HA 0.108 4.448 4.340 -0.001 0.000 0.282 29 R C 1.578 177.903 176.300 0.042 0.000 1.009 29 R CA 0.421 56.546 56.100 0.042 0.000 1.063 29 R CB 0.335 30.667 30.300 0.054 0.000 0.945 29 R HN 0.676 nan 8.270 nan 0.000 0.414 30 K N 1.376 121.812 120.400 0.061 0.000 2.432 30 K HA -0.074 4.245 4.320 -0.001 0.000 0.196 30 K C 0.456 177.143 176.600 0.145 0.000 1.038 30 K CA 0.886 57.219 56.287 0.077 0.000 0.986 30 K CB 0.311 32.861 32.500 0.083 0.000 0.782 30 K HN 0.548 nan 8.250 nan 0.000 0.485 31 D N 0.309 120.818 120.400 0.183 0.000 2.424 31 D HA -0.018 4.621 4.640 -0.001 0.000 0.220 31 D C -0.052 176.427 176.300 0.299 0.000 1.150 31 D CA -0.247 53.949 54.000 0.328 0.000 0.831 31 D CB 0.171 41.183 40.800 0.353 0.000 0.981 31 D HN -0.031 nan 8.370 nan 0.000 0.500 32 S N -0.445 115.320 115.700 0.108 0.000 2.541 32 S HA 0.554 5.024 4.470 -0.001 0.000 0.271 32 S C -0.810 173.755 174.600 -0.059 0.000 1.133 32 S CA -1.043 57.232 58.200 0.125 0.000 0.876 32 S CB 1.267 64.547 63.200 0.132 0.000 1.105 32 S HN 0.093 nan 8.310 nan 0.000 0.470 33 L N 3.657 124.852 121.223 -0.047 0.000 2.278 33 L HA 0.439 4.779 4.340 -0.001 0.000 0.287 33 L C 1.157 178.044 176.870 0.029 0.000 1.072 33 L CA -0.497 54.316 54.840 -0.044 0.000 0.819 33 L CB 0.983 43.047 42.059 0.008 0.000 1.176 33 L HN 0.947 nan 8.230 nan 0.000 0.435 34 S N 2.256 117.974 115.700 0.030 0.000 2.580 34 S HA -0.008 4.461 4.470 -0.001 0.000 0.261 34 S C 1.207 175.864 174.600 0.095 0.000 1.366 34 S CA -0.157 58.072 58.200 0.049 0.000 0.996 34 S CB 1.230 64.454 63.200 0.040 0.000 0.902 34 S HN 0.453 nan 8.310 nan 0.000 0.566 35 V N 1.748 121.718 119.914 0.093 0.000 2.407 35 V HA -0.150 3.969 4.120 -0.001 0.000 0.248 35 V C 2.081 178.279 176.094 0.173 0.000 1.055 35 V CA 2.311 64.703 62.300 0.153 0.000 1.049 35 V CB -1.138 30.747 31.823 0.105 0.000 0.662 35 V HN 0.866 nan 8.190 nan 0.000 0.455 36 N N 0.129 118.891 118.700 0.102 0.000 2.216 36 N HA -0.119 4.620 4.740 -0.001 0.000 0.183 36 N C 1.761 177.319 175.510 0.080 0.000 1.017 36 N CA 1.661 54.754 53.050 0.073 0.000 0.861 36 N CB -0.225 38.291 38.487 0.048 0.000 0.986 36 N HN 0.655 nan 8.380 nan 0.000 0.428 37 E N -0.052 120.208 120.200 0.100 0.000 2.106 37 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 37 E C 1.556 178.230 176.600 0.123 0.000 0.984 37 E CA 0.541 57.015 56.400 0.123 0.000 0.806 37 E CB -0.177 29.573 29.700 0.083 0.000 0.750 37 E HN 0.265 nan 8.360 nan 0.000 0.458 38 F N 2.278 122.216 119.950 -0.019 0.000 2.134 38 F HA -0.142 4.384 4.527 -0.001 0.000 0.299 38 F C 1.789 177.550 175.800 -0.065 0.000 1.097 38 F CA 1.470 59.442 58.000 -0.045 0.000 1.264 38 F CB 0.014 39.006 39.000 -0.013 0.000 1.001 38 F HN -0.226 nan 8.300 nan 0.000 0.479 39 K N -0.110 120.147 120.400 -0.238 0.000 2.097 39 K HA -0.147 4.172 4.320 -0.001 0.000 0.205 39 K C 2.016 178.460 176.600 -0.259 0.000 1.050 39 K CA 1.351 57.430 56.287 -0.346 0.000 0.938 39 K CB -0.209 32.211 32.500 -0.133 0.000 0.718 39 K HN 0.203 nan 8.250 nan 0.000 0.442 40 E N 1.054 121.188 120.200 -0.110 0.000 2.072 40 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 40 E C 2.034 178.516 176.600 -0.196 0.000 0.985 40 E CA 0.730 57.126 56.400 -0.007 0.000 0.801 40 E CB -0.241 29.587 29.700 0.213 0.000 0.750 40 E HN 0.177 nan 8.360 nan 0.000 0.452 41 L N 0.530 121.434 121.223 -0.533 0.000 1.989 41 L HA -0.184 4.156 4.340 -0.001 0.000 0.211 41 L C 2.307 178.812 176.870 -0.609 0.000 1.071 41 L CA 1.479 55.649 54.840 -1.116 0.000 0.749 41 L CB -0.540 41.060 42.059 -0.765 0.000 0.890 41 L HN -0.089 nan 8.230 nan 0.000 0.431 42 V N -0.387 119.220 119.914 -0.512 0.000 2.295 42 V HA -0.315 3.805 4.120 -0.001 0.000 0.246 42 V C 2.529 178.445 176.094 -0.295 0.000 1.049 42 V CA 2.354 64.406 62.300 -0.413 0.000 1.024 42 V CB -1.122 30.366 31.823 -0.558 0.000 0.648 42 V HN 0.602 nan 8.190 nan 0.000 0.447 43 T N -0.769 113.630 114.554 -0.258 0.000 2.720 43 T HA -0.260 4.089 4.350 -0.001 0.000 0.268 43 T C 1.878 176.498 174.700 -0.133 0.000 1.037 43 T CA 1.691 63.690 62.100 -0.170 0.000 1.144 43 T CB -0.203 68.597 68.868 -0.114 0.000 0.864 43 T HN 0.539 nan 8.240 nan 0.000 0.444 44 Q N -0.676 119.058 119.800 -0.110 0.000 2.339 44 Q HA 0.137 4.477 4.340 -0.001 0.000 0.205 44 Q C 1.821 177.814 176.000 -0.011 0.000 0.925 44 Q CA 0.623 56.427 55.803 0.002 0.000 0.898 44 Q CB 0.388 29.244 28.738 0.196 0.000 1.013 44 Q HN 0.299 nan 8.270 nan 0.000 0.504 45 Q N -1.239 118.500 119.800 -0.101 0.000 2.101 45 Q HA 0.254 4.594 4.340 -0.001 0.000 0.236 45 Q C 0.472 176.435 176.000 -0.062 0.000 0.772 45 Q CA 0.272 56.045 55.803 -0.050 0.000 0.944 45 Q CB 1.653 30.342 28.738 -0.083 0.000 1.171 45 Q HN 0.215 nan 8.270 nan 0.000 0.463 46 L N 1.463 122.605 121.223 -0.135 0.000 3.483 46 L HA 0.191 4.530 4.340 -0.001 0.000 0.327 46 L C -1.591 175.169 176.870 -0.184 0.000 1.318 46 L CA -0.495 54.272 54.840 -0.122 0.000 0.979 46 L CB 1.083 43.068 42.059 -0.124 0.000 1.404 46 L HN -0.084 nan 8.230 nan 0.000 0.615 47 P HA -0.137 nan 4.420 nan 0.000 0.220 47 P C 0.735 177.786 177.300 -0.415 0.000 1.148 47 P CA 1.528 64.391 63.100 -0.396 0.000 0.803 47 P CB 0.277 31.674 31.700 -0.505 0.000 0.782 48 H N -0.590 118.457 119.070 -0.039 0.000 2.361 48 H HA 0.174 4.730 4.556 -0.001 0.000 0.308 48 H C 2.265 177.571 175.328 -0.036 0.000 1.053 48 H CA 0.429 56.458 56.048 -0.032 0.000 1.377 48 H CB -0.829 28.920 29.762 -0.023 0.000 1.434 48 H HN -0.077 nan 8.280 nan 0.000 0.548 49 L N 0.408 121.673 121.223 0.071 0.000 2.191 49 L HA -0.102 4.238 4.340 -0.001 0.000 0.212 49 L C 1.049 177.907 176.870 -0.020 0.000 1.103 49 L CA 1.039 55.888 54.840 0.016 0.000 0.769 49 L CB -0.092 41.964 42.059 -0.004 0.000 0.908 49 L HN 0.301 nan 8.230 nan 0.000 0.438 50 L N 0.066 121.261 121.223 -0.046 0.000 2.965 50 L HA 0.064 4.404 4.340 -0.001 0.000 0.254 50 L C 1.965 178.800 176.870 -0.059 0.000 1.220 50 L CA -0.127 54.680 54.840 -0.055 0.000 1.023 50 L CB 0.041 42.054 42.059 -0.077 0.000 1.355 50 L HN 0.230 nan 8.230 nan 0.000 0.545 51 K N -1.178 119.195 120.400 -0.046 0.000 2.211 51 K HA -0.148 4.171 4.320 -0.001 0.000 0.204 51 K C 0.270 176.852 176.600 -0.030 0.000 1.047 51 K CA 1.441 57.703 56.287 -0.042 0.000 0.935 51 K CB 0.064 32.557 32.500 -0.012 0.000 0.728 51 K HN 0.191 nan 8.250 nan 0.000 0.452 52 D N 0.951 121.337 120.400 -0.022 0.000 2.538 52 D HA 0.003 4.642 4.640 -0.001 0.000 0.231 52 D C 1.108 177.398 176.300 -0.016 0.000 1.229 52 D CA -0.024 53.966 54.000 -0.017 0.000 0.828 52 D CB 1.152 41.945 40.800 -0.012 0.000 1.035 52 D HN 0.076 nan 8.370 nan 0.000 0.495 53 V N 0.379 120.282 119.914 -0.019 0.000 2.759 53 V HA 0.065 4.184 4.120 -0.001 0.000 0.256 53 V C 1.165 177.258 176.094 -0.001 0.000 1.080 53 V CA 1.933 64.228 62.300 -0.008 0.000 1.101 53 V CB -0.590 31.231 31.823 -0.003 0.000 0.698 53 V HN 0.439 nan 8.190 nan 0.000 0.477 54 G N -0.082 108.713 108.800 -0.008 0.000 2.584 54 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.229 54 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.229 54 G C 0.053 174.955 174.900 0.003 0.000 1.320 54 G CA 0.094 45.193 45.100 -0.003 0.000 0.891 54 G HN 1.471 nan 8.290 nan 0.000 0.573 55 S N -0.202 115.504 115.700 0.010 0.000 2.673 55 S HA 0.172 4.642 4.470 -0.001 0.000 0.308 55 S C 1.950 176.578 174.600 0.046 0.000 1.246 55 S CA 0.572 58.784 58.200 0.020 0.000 1.077 55 S CB -0.142 63.070 63.200 0.020 0.000 0.814 55 S HN 0.843 nan 8.310 nan 0.000 0.503 56 L N 3.953 125.205 121.223 0.050 0.000 2.291 56 L HA -0.017 4.322 4.340 -0.001 0.000 0.214 56 L C 1.944 178.928 176.870 0.189 0.000 1.120 56 L CA 0.708 55.619 54.840 0.118 0.000 0.799 56 L CB -0.342 41.724 42.059 0.013 0.000 0.925 56 L HN 0.621 nan 8.230 nan 0.000 0.446 57 D N 0.017 120.479 120.400 0.105 0.000 2.117 57 D HA -0.160 4.479 4.640 -0.001 0.000 0.198 57 D C 2.058 178.397 176.300 0.066 0.000 0.982 57 D CA 1.022 55.075 54.000 0.088 0.000 0.828 57 D CB 0.085 40.916 40.800 0.050 0.000 0.967 57 D HN 0.267 nan 8.370 nan 0.000 0.464 58 E N 0.842 121.074 120.200 0.052 0.000 2.072 58 E HA -0.135 4.214 4.350 -0.001 0.000 0.191 58 E C 1.994 178.611 176.600 0.028 0.000 0.985 58 E CA 0.640 57.058 56.400 0.029 0.000 0.801 58 E CB -0.113 29.599 29.700 0.021 0.000 0.750 58 E HN 0.079 nan 8.360 nan 0.000 0.452 59 K N 1.103 121.545 120.400 0.070 0.000 2.032 59 K HA -0.149 4.171 4.320 -0.001 0.000 0.209 59 K C 2.082 178.662 176.600 -0.035 0.000 1.048 59 K CA 1.305 57.637 56.287 0.075 0.000 0.927 59 K CB -0.465 32.158 32.500 0.205 0.000 0.712 59 K HN 0.011 nan 8.250 nan 0.000 0.441 60 M N 0.949 120.531 119.600 -0.030 0.000 2.082 60 M HA -0.218 4.261 4.480 -0.001 0.000 0.258 60 M C 1.653 177.846 176.300 -0.178 0.000 1.069 60 M CA 1.944 57.079 55.300 -0.276 0.000 1.102 60 M CB -0.224 32.329 32.600 -0.079 0.000 1.336 60 M HN 0.098 nan 8.290 nan 0.000 0.404 61 K N -0.417 119.938 120.400 -0.075 0.000 2.026 61 K HA -0.132 4.187 4.320 -0.001 0.000 0.208 61 K C 1.977 178.539 176.600 -0.064 0.000 1.048 61 K CA 1.886 58.140 56.287 -0.055 0.000 0.929 61 K CB -0.364 32.121 32.500 -0.024 0.000 0.713 61 K HN 0.620 nan 8.250 nan 0.000 0.439 62 S N 1.146 116.810 115.700 -0.061 0.000 2.399 62 S HA -0.099 4.370 4.470 -0.001 0.000 0.231 62 S C 1.955 176.507 174.600 -0.080 0.000 1.022 62 S CA 0.924 59.090 58.200 -0.057 0.000 0.983 62 S CB -0.431 62.743 63.200 -0.042 0.000 0.803 62 S HN 0.182 nan 8.310 nan 0.000 0.480 63 L N 1.197 122.343 121.223 -0.127 0.000 2.270 63 L HA 0.146 4.486 4.340 -0.001 0.000 0.210 63 L C 1.060 177.856 176.870 -0.123 0.000 1.104 63 L CA 0.655 55.405 54.840 -0.149 0.000 0.804 63 L CB -0.399 41.509 42.059 -0.252 0.000 0.937 63 L HN 0.228 nan 8.230 nan 0.000 0.450 64 D N 0.527 120.856 120.400 -0.119 0.000 2.688 64 D HA 0.024 4.664 4.640 -0.001 0.000 0.228 64 D C 1.430 177.701 176.300 -0.048 0.000 1.116 64 D CA -0.018 53.934 54.000 -0.078 0.000 1.023 64 D CB 0.495 41.250 40.800 -0.076 0.000 1.100 64 D HN 0.070 nan 8.370 nan 0.000 0.487 65 V N 0.732 120.622 119.914 -0.040 0.000 3.026 65 V HA -0.131 3.989 4.120 -0.001 0.000 0.265 65 V C 1.310 177.395 176.094 -0.014 0.000 1.121 65 V CA 1.445 63.729 62.300 -0.026 0.000 1.142 65 V CB -0.817 30.992 31.823 -0.022 0.000 0.730 65 V HN 0.461 nan 8.190 nan 0.000 0.503 66 N N -0.479 118.215 118.700 -0.009 0.000 2.238 66 N HA 0.058 4.798 4.740 -0.001 0.000 0.222 66 N C 0.511 176.020 175.510 -0.002 0.000 1.133 66 N CA -0.091 52.959 53.050 -0.001 0.000 0.854 66 N CB -0.152 38.339 38.487 0.008 0.000 1.041 66 N HN 0.539 nan 8.380 nan 0.000 0.510 67 Q N 0.876 120.670 119.800 -0.009 0.000 2.406 67 Q HA -0.186 4.153 4.340 -0.001 0.000 0.339 67 Q C -0.600 175.399 176.000 -0.002 0.000 1.337 67 Q CA 1.321 57.119 55.803 -0.009 0.000 0.985 67 Q CB -1.523 27.211 28.738 -0.007 0.000 1.216 67 Q HN 0.726 nan 8.270 nan 0.000 0.415 68 D N -2.978 117.422 120.400 0.000 0.000 2.440 68 D HA 0.198 4.838 4.640 -0.001 0.000 0.216 68 D C -0.045 176.259 176.300 0.008 0.000 1.150 68 D CA 0.224 54.229 54.000 0.008 0.000 0.832 68 D CB 0.247 41.056 40.800 0.016 0.000 0.992 68 D HN 0.097 nan 8.370 nan 0.000 0.502 69 S N -0.834 114.866 115.700 -0.000 0.000 3.084 69 S HA -0.160 4.310 4.470 -0.001 0.000 0.277 69 S C 0.001 174.602 174.600 0.002 0.000 1.295 69 S CA 1.021 59.220 58.200 -0.001 0.000 1.170 69 S CB -1.071 62.133 63.200 0.008 0.000 1.412 69 S HN 0.575 nan 8.310 nan 0.000 0.669 70 E N -0.412 119.791 120.200 0.004 0.000 2.393 70 E HA 0.580 4.930 4.350 -0.001 0.000 0.273 70 E C -0.628 175.981 176.600 0.015 0.000 0.918 70 E CA -0.742 55.669 56.400 0.018 0.000 0.773 70 E CB 1.397 31.122 29.700 0.041 0.000 1.275 70 E HN 0.222 nan 8.360 nan 0.000 0.451 71 L N 1.934 123.181 121.223 0.039 0.000 2.295 71 L HA 0.417 4.756 4.340 -0.001 0.000 0.281 71 L C 0.472 177.470 176.870 0.214 0.000 1.018 71 L CA -0.488 54.392 54.840 0.068 0.000 0.841 71 L CB 0.990 43.062 42.059 0.023 0.000 1.218 71 L HN 0.187 nan 8.230 nan 0.000 0.424 72 K N 0.908 121.408 120.400 0.167 0.000 2.117 72 K HA 0.152 4.471 4.320 -0.001 0.000 0.240 72 K C 0.889 177.521 176.600 0.052 0.000 1.031 72 K CA -0.435 55.984 56.287 0.220 0.000 0.909 72 K CB 0.941 33.528 32.500 0.145 0.000 1.097 72 K HN 0.307 nan 8.250 nan 0.000 0.492 73 F N 1.856 121.578 119.950 -0.381 0.000 2.087 73 F HA -0.316 4.211 4.527 -0.000 0.000 0.299 73 F C 1.619 177.308 175.800 -0.184 0.000 1.100 73 F CA 1.956 59.481 58.000 -0.793 0.000 1.226 73 F CB -0.108 38.472 39.000 -0.701 0.000 0.983 73 F HN 0.581 nan 8.300 nan 0.000 0.479 74 N N 0.553 119.269 118.700 0.028 0.000 2.205 74 N HA -0.172 4.568 4.740 -0.001 0.000 0.186 74 N C 1.686 177.194 175.510 -0.004 0.000 1.015 74 N CA 1.715 54.795 53.050 0.050 0.000 0.862 74 N CB -0.421 38.121 38.487 0.092 0.000 0.986 74 N HN 0.522 nan 8.380 nan 0.000 0.429 75 E N -0.855 119.332 120.200 -0.021 0.000 2.107 75 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 75 E C 1.517 178.083 176.600 -0.056 0.000 0.982 75 E CA 0.494 56.875 56.400 -0.032 0.000 0.809 75 E CB -0.158 29.530 29.700 -0.019 0.000 0.756 75 E HN 0.462 nan 8.360 nan 0.000 0.459 76 Y N 0.632 120.801 120.300 -0.218 0.000 2.200 76 Y HA -0.231 4.318 4.550 -0.001 0.000 0.290 76 Y C 1.976 177.704 175.900 -0.285 0.000 1.137 76 Y CA 1.432 59.402 58.100 -0.217 0.000 1.163 76 Y CB -0.350 37.965 38.460 -0.240 0.000 0.988 76 Y HN 0.184 nan 8.280 nan 0.000 0.518 77 W N 1.931 122.839 121.300 -0.654 0.000 2.342 77 W HA -0.216 4.444 4.660 -0.001 0.000 0.297 77 W C 1.830 178.120 176.519 -0.381 0.000 1.213 77 W CA 1.749 58.715 57.345 -0.632 0.000 1.251 77 W CB -0.064 29.088 29.460 -0.513 0.000 1.136 77 W HN 0.119 nan 8.180 nan 0.000 0.526 78 R N 0.321 120.661 120.500 -0.267 0.000 2.096 78 R HA -0.200 4.140 4.340 -0.001 0.000 0.235 78 R C 2.139 178.239 176.300 -0.334 0.000 1.127 78 R CA 1.413 57.359 56.100 -0.256 0.000 0.968 78 R CB -1.215 29.012 30.300 -0.122 0.000 0.861 78 R HN 0.313 nan 8.270 nan 0.000 0.440 79 L N 1.144 122.161 121.223 -0.344 0.000 2.056 79 L HA -0.097 4.243 4.340 -0.001 0.000 0.207 79 L C 2.086 178.708 176.870 -0.414 0.000 1.078 79 L CA 1.598 56.258 54.840 -0.301 0.000 0.749 79 L CB -0.378 41.554 42.059 -0.212 0.000 0.901 79 L HN -0.005 nan 8.230 nan 0.000 0.433 80 I N 0.176 120.348 120.570 -0.663 0.000 2.264 80 I HA -0.201 3.968 4.170 -0.001 0.000 0.248 80 I C 2.544 178.280 176.117 -0.635 0.000 1.111 80 I CA 1.410 62.283 61.300 -0.712 0.000 1.382 80 I CB -2.142 35.229 38.000 -1.049 0.000 1.060 80 I HN 0.451 nan 8.210 nan 0.000 0.418 81 G N 0.691 109.060 108.800 -0.719 0.000 2.418 81 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.217 81 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.217 81 G C 1.599 176.321 174.900 -0.296 0.000 1.158 81 G CA 0.798 45.598 45.100 -0.500 0.000 0.771 81 G HN 0.534 nan 8.290 nan 0.000 0.545 82 E N 0.226 120.269 120.200 -0.262 0.000 2.077 82 E HA -0.097 4.253 4.350 -0.001 0.000 0.193 82 E C 2.457 178.966 176.600 -0.152 0.000 0.989 82 E CA 0.692 56.990 56.400 -0.171 0.000 0.800 82 E CB -0.239 29.374 29.700 -0.146 0.000 0.746 82 E HN 0.472 nan 8.360 nan 0.000 0.452 83 L N 0.494 121.608 121.223 -0.182 0.000 2.056 83 L HA -0.103 4.236 4.340 -0.001 0.000 0.207 83 L C 2.795 179.587 176.870 -0.130 0.000 1.078 83 L CA 0.980 55.735 54.840 -0.141 0.000 0.749 83 L CB -0.547 41.420 42.059 -0.152 0.000 0.901 83 L HN 0.209 nan 8.230 nan 0.000 0.433 84 A N 0.187 122.905 122.820 -0.171 0.000 1.902 84 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 84 A C 2.364 179.890 177.584 -0.096 0.000 1.181 84 A CA 1.672 53.629 52.037 -0.134 0.000 0.623 84 A CB -0.370 18.528 19.000 -0.170 0.000 0.818 84 A HN 0.293 nan 8.150 nan 0.000 0.443 85 K N -0.678 119.660 120.400 -0.104 0.000 2.032 85 K HA -0.156 4.164 4.320 -0.001 0.000 0.209 85 K C 2.025 178.591 176.600 -0.058 0.000 1.048 85 K CA 1.407 57.650 56.287 -0.074 0.000 0.927 85 K CB -0.142 32.312 32.500 -0.075 0.000 0.712 85 K HN 0.365 nan 8.250 nan 0.000 0.441 86 E N 0.905 121.067 120.200 -0.062 0.000 2.077 86 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 86 E C 2.016 178.592 176.600 -0.039 0.000 0.989 86 E CA 0.939 57.310 56.400 -0.047 0.000 0.800 86 E CB -0.166 29.505 29.700 -0.047 0.000 0.746 86 E HN 0.343 nan 8.360 nan 0.000 0.452 87 I N 0.912 121.455 120.570 -0.045 0.000 2.226 87 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 87 I C 2.695 178.794 176.117 -0.029 0.000 1.100 87 I CA 0.886 62.166 61.300 -0.034 0.000 1.374 87 I CB -0.312 37.665 38.000 -0.038 0.000 1.057 87 I HN 0.043 nan 8.210 nan 0.000 0.413 88 R N 2.035 122.516 120.500 -0.032 0.000 2.127 88 R HA -0.195 4.145 4.340 -0.001 0.000 0.238 88 R C 1.915 178.203 176.300 -0.021 0.000 1.134 88 R CA 1.697 57.782 56.100 -0.025 0.000 0.975 88 R CB -0.277 30.007 30.300 -0.027 0.000 0.865 88 R HN 0.381 nan 8.270 nan 0.000 0.447 89 K N 0.082 120.468 120.400 -0.023 0.000 2.228 89 K HA -0.052 4.268 4.320 -0.001 0.000 0.202 89 K C 2.006 178.596 176.600 -0.016 0.000 1.051 89 K CA 0.904 57.180 56.287 -0.019 0.000 0.960 89 K CB 0.070 32.558 32.500 -0.021 0.000 0.743 89 K HN 0.090 nan 8.250 nan 0.000 0.458 90 K N 0.972 121.362 120.400 -0.017 0.000 2.439 90 K HA -0.032 4.287 4.320 -0.001 0.000 0.197 90 K C 0.365 176.958 176.600 -0.012 0.000 1.041 90 K CA 0.724 57.003 56.287 -0.015 0.000 0.970 90 K CB 0.230 32.721 32.500 -0.015 0.000 0.773 90 K HN 0.031 nan 8.250 nan 0.000 0.479 91 K N 0.000 120.393 120.400 -0.012 0.000 2.780 91 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 91 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 91 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 91 K HN 0.000 nan 8.250 nan 0.000 0.543