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 1p51_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNKGELVDAV AEKASVTKKQ ADAVLTAALE TIIEAVSSGD KVTLVGFGSF DATA SEQUENCE ESRERKAREG RNPKTNEKME IPATRVPAFS AGKLFREKVA PP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 N N 3.362 122.067 118.700 0.008 0.000 0.000 2 N HA 0.389 5.125 4.740 -0.007 0.000 0.000 2 N C 0.413 175.924 175.510 0.001 0.000 0.000 2 N CA -0.576 52.477 53.050 0.005 0.000 0.000 2 N CB 0.657 39.145 38.487 0.003 0.000 0.000 2 N HN 0.684 nan 8.380 nan 0.000 0.000 3 K N -0.925 119.473 120.400 -0.003 0.000 2.032 3 K HA -0.100 4.216 4.320 -0.007 0.000 0.209 3 K C 1.897 178.492 176.600 -0.009 0.000 1.048 3 K CA 1.852 58.134 56.287 -0.008 0.000 0.927 3 K CB -0.956 31.537 32.500 -0.012 0.000 0.712 3 K HN 0.704 nan 8.250 nan 0.000 0.441 4 G N 0.518 109.314 108.800 -0.007 0.000 2.440 4 G HA2 -0.266 3.689 3.960 -0.007 0.000 0.218 4 G HA3 -0.266 3.689 3.960 -0.007 0.000 0.218 4 G C 1.177 176.073 174.900 -0.006 0.000 1.154 4 G CA 1.002 46.097 45.100 -0.007 0.000 0.767 4 G HN 0.435 nan 8.290 nan 0.000 0.552 5 E N -0.537 119.661 120.200 -0.004 0.000 2.150 5 E HA -0.041 4.305 4.350 -0.007 0.000 0.193 5 E C 2.332 178.929 176.600 -0.004 0.000 0.985 5 E CA 0.425 56.824 56.400 -0.002 0.000 0.814 5 E CB -0.096 29.605 29.700 0.001 0.000 0.752 5 E HN 0.352 nan 8.360 nan 0.000 0.466 6 L N 0.326 121.546 121.223 -0.005 0.000 2.056 6 L HA -0.122 4.214 4.340 -0.007 0.000 0.207 6 L C 2.105 178.967 176.870 -0.014 0.000 1.078 6 L CA 1.289 56.124 54.840 -0.009 0.000 0.749 6 L CB -0.297 41.756 42.059 -0.009 0.000 0.901 6 L HN -0.058 nan 8.230 nan 0.000 0.433 7 V N 0.193 120.099 119.914 -0.014 0.000 2.287 7 V HA -0.316 3.800 4.120 -0.007 0.000 0.248 7 V C 2.319 178.404 176.094 -0.014 0.000 1.053 7 V CA 2.001 64.291 62.300 -0.016 0.000 1.027 7 V CB -0.842 30.971 31.823 -0.015 0.000 0.646 7 V HN 0.462 nan 8.190 nan 0.000 0.447 8 D N 0.550 120.944 120.400 -0.011 0.000 2.116 8 D HA -0.178 4.458 4.640 -0.007 0.000 0.193 8 D C 2.201 178.495 176.300 -0.009 0.000 0.998 8 D CA 1.878 55.872 54.000 -0.009 0.000 0.836 8 D CB -0.434 40.362 40.800 -0.006 0.000 0.951 8 D HN 0.467 nan 8.370 nan 0.000 0.449 9 A N 0.387 123.201 122.820 -0.010 0.000 1.930 9 A HA -0.087 4.228 4.320 -0.007 0.000 0.217 9 A C 2.521 180.097 177.584 -0.014 0.000 1.175 9 A CA 0.993 53.024 52.037 -0.010 0.000 0.627 9 A CB -0.566 18.429 19.000 -0.009 0.000 0.815 9 A HN 0.150 nan 8.150 nan 0.000 0.443 10 V N -0.209 119.695 119.914 -0.017 0.000 2.307 10 V HA -0.201 3.915 4.120 -0.007 0.000 0.245 10 V C 3.044 179.127 176.094 -0.019 0.000 1.045 10 V CA 1.806 64.093 62.300 -0.022 0.000 1.024 10 V CB -1.116 30.690 31.823 -0.028 0.000 0.651 10 V HN 0.588 nan 8.190 nan 0.000 0.449 11 A N 0.130 122.940 122.820 -0.016 0.000 1.972 11 A HA -0.277 4.039 4.320 -0.007 0.000 0.219 11 A C 2.199 179.776 177.584 -0.012 0.000 1.169 11 A CA 2.134 54.163 52.037 -0.014 0.000 0.635 11 A CB -0.432 18.561 19.000 -0.012 0.000 0.810 11 A HN 0.706 nan 8.150 nan 0.000 0.446 12 E N 0.027 120.221 120.200 -0.011 0.000 2.028 12 E HA -0.157 4.188 4.350 -0.007 0.000 0.190 12 E C 1.966 178.560 176.600 -0.010 0.000 0.984 12 E CA 1.549 57.943 56.400 -0.009 0.000 0.800 12 E CB -0.194 29.502 29.700 -0.008 0.000 0.758 12 E HN 0.546 nan 8.360 nan 0.000 0.448 13 K N -0.197 120.196 120.400 -0.012 0.000 2.057 13 K HA -0.006 4.310 4.320 -0.007 0.000 0.206 13 K C 1.992 178.584 176.600 -0.013 0.000 1.050 13 K CA 1.110 57.389 56.287 -0.012 0.000 0.935 13 K CB -0.068 32.423 32.500 -0.015 0.000 0.715 13 K HN 0.217 nan 8.250 nan 0.000 0.439 14 A N 0.508 123.320 122.820 -0.015 0.000 2.251 14 A HA 0.055 4.371 4.320 -0.007 0.000 0.209 14 A C 0.428 178.005 177.584 -0.012 0.000 1.187 14 A CA 0.227 52.255 52.037 -0.014 0.000 0.823 14 A CB 0.014 19.003 19.000 -0.018 0.000 0.846 14 A HN 0.168 nan 8.150 nan 0.000 0.486 15 S N -1.239 114.455 115.700 -0.010 0.000 3.706 15 S HA -0.130 4.336 4.470 -0.007 0.000 0.363 15 S C 0.103 174.698 174.600 -0.009 0.000 0.999 15 S CA 0.643 58.837 58.200 -0.009 0.000 1.143 15 S CB -2.681 60.514 63.200 -0.007 0.000 0.902 15 S HN 1.707 nan 8.310 nan 0.000 0.476 16 V N -2.650 117.258 119.914 -0.010 0.000 3.164 16 V HA 0.951 5.067 4.120 -0.007 0.000 0.313 16 V C 0.564 176.652 176.094 -0.010 0.000 1.188 16 V CA -0.426 61.867 62.300 -0.010 0.000 1.058 16 V CB 1.594 33.410 31.823 -0.012 0.000 1.110 16 V HN 0.398 nan 8.190 nan 0.000 0.453 17 T N -0.520 114.029 114.554 -0.010 0.000 2.882 17 T HA 0.311 4.657 4.350 -0.007 0.000 0.287 17 T C 0.891 175.585 174.700 -0.011 0.000 1.014 17 T CA 0.176 62.271 62.100 -0.009 0.000 1.049 17 T CB 0.951 69.814 68.868 -0.008 0.000 1.001 17 T HN 0.825 nan 8.240 nan 0.000 0.525 18 K N 1.475 121.869 120.400 -0.010 0.000 2.097 18 K HA -0.054 4.262 4.320 -0.007 0.000 0.206 18 K C 2.272 178.865 176.600 -0.012 0.000 1.049 18 K CA 1.094 57.374 56.287 -0.011 0.000 0.933 18 K CB -0.041 32.453 32.500 -0.009 0.000 0.717 18 K HN 0.533 nan 8.250 nan 0.000 0.442 19 K N 1.221 121.615 120.400 -0.011 0.000 2.097 19 K HA -0.218 4.098 4.320 -0.007 0.000 0.206 19 K C 2.194 178.787 176.600 -0.012 0.000 1.049 19 K CA 1.391 57.671 56.287 -0.011 0.000 0.933 19 K CB 0.125 32.620 32.500 -0.009 0.000 0.717 19 K HN 0.141 nan 8.250 nan 0.000 0.442 20 Q N -0.255 119.538 119.800 -0.012 0.000 2.049 20 Q HA -0.077 4.259 4.340 -0.007 0.000 0.198 20 Q C 1.903 177.893 176.000 -0.017 0.000 0.971 20 Q CA 1.335 57.130 55.803 -0.014 0.000 0.833 20 Q CB -0.115 28.616 28.738 -0.013 0.000 0.896 20 Q HN 0.360 nan 8.270 nan 0.000 0.434 21 A N 1.168 123.978 122.820 -0.017 0.000 1.908 21 A HA -0.266 4.049 4.320 -0.007 0.000 0.218 21 A C 1.920 179.490 177.584 -0.023 0.000 1.181 21 A CA 1.929 53.953 52.037 -0.021 0.000 0.627 21 A CB -0.899 18.089 19.000 -0.020 0.000 0.818 21 A HN 0.642 nan 8.150 nan 0.000 0.445 22 D N -0.058 120.330 120.400 -0.020 0.000 2.097 22 D HA -0.076 4.560 4.640 -0.007 0.000 0.197 22 D C 2.160 178.446 176.300 -0.023 0.000 0.984 22 D CA 1.453 55.441 54.000 -0.021 0.000 0.826 22 D CB -0.170 40.619 40.800 -0.017 0.000 0.973 22 D HN 0.318 nan 8.370 nan 0.000 0.460 23 A N 0.571 123.379 122.820 -0.020 0.000 1.940 23 A HA -0.123 4.193 4.320 -0.007 0.000 0.219 23 A C 2.619 180.190 177.584 -0.023 0.000 1.176 23 A CA 1.551 53.576 52.037 -0.020 0.000 0.631 23 A CB -0.709 18.282 19.000 -0.017 0.000 0.814 23 A HN 0.253 nan 8.150 nan 0.000 0.446 24 V N -0.602 119.297 119.914 -0.025 0.000 2.323 24 V HA -0.176 3.940 4.120 -0.007 0.000 0.244 24 V C 2.442 178.515 176.094 -0.037 0.000 1.041 24 V CA 1.740 64.023 62.300 -0.029 0.000 1.025 24 V CB -0.716 31.091 31.823 -0.028 0.000 0.656 24 V HN 0.569 nan 8.190 nan 0.000 0.451 25 L N 0.150 121.349 121.223 -0.039 0.000 2.042 25 L HA -0.165 4.171 4.340 -0.007 0.000 0.210 25 L C 2.471 179.312 176.870 -0.048 0.000 1.076 25 L CA 2.482 57.293 54.840 -0.048 0.000 0.749 25 L CB -0.973 41.059 42.059 -0.044 0.000 0.893 25 L HN 0.368 nan 8.230 nan 0.000 0.432 26 T N -0.112 114.418 114.554 -0.039 0.000 2.652 26 T HA -0.226 4.120 4.350 -0.007 0.000 0.267 26 T C 1.912 176.588 174.700 -0.041 0.000 1.039 26 T CA 1.581 63.658 62.100 -0.038 0.000 1.153 26 T CB -0.679 68.172 68.868 -0.029 0.000 0.863 26 T HN 0.540 nan 8.240 nan 0.000 0.428 27 A N 1.506 124.304 122.820 -0.036 0.000 1.908 27 A HA 0.099 4.415 4.320 -0.007 0.000 0.218 27 A C 2.672 180.230 177.584 -0.044 0.000 1.181 27 A CA 2.006 54.022 52.037 -0.035 0.000 0.627 27 A CB -1.199 17.784 19.000 -0.028 0.000 0.818 27 A HN 0.527 nan 8.150 nan 0.000 0.445 28 A N -0.326 122.464 122.820 -0.051 0.000 1.902 28 A HA -0.055 4.261 4.320 -0.007 0.000 0.217 28 A C 2.181 179.713 177.584 -0.087 0.000 1.181 28 A CA 1.591 53.590 52.037 -0.063 0.000 0.623 28 A CB -0.600 18.358 19.000 -0.070 0.000 0.818 28 A HN 0.483 nan 8.150 nan 0.000 0.443 29 L N -1.100 120.068 121.223 -0.092 0.000 2.109 29 L HA -0.142 4.194 4.340 -0.007 0.000 0.207 29 L C 2.544 179.350 176.870 -0.106 0.000 1.086 29 L CA 1.396 56.166 54.840 -0.117 0.000 0.760 29 L CB -0.548 41.453 42.059 -0.097 0.000 0.910 29 L HN 0.439 nan 8.230 nan 0.000 0.437 30 E N -0.377 119.779 120.200 -0.073 0.000 2.106 30 E HA -0.158 4.188 4.350 -0.007 0.000 0.192 30 E C 2.096 178.663 176.600 -0.056 0.000 0.984 30 E CA 1.661 58.026 56.400 -0.058 0.000 0.806 30 E CB -0.017 29.658 29.700 -0.041 0.000 0.750 30 E HN 0.410 nan 8.360 nan 0.000 0.458 31 T N 1.082 115.603 114.554 -0.054 0.000 2.821 31 T HA -0.085 4.261 4.350 -0.007 0.000 0.267 31 T C 1.933 176.602 174.700 -0.051 0.000 1.046 31 T CA 0.722 62.797 62.100 -0.042 0.000 1.139 31 T CB -0.119 68.730 68.868 -0.032 0.000 0.871 31 T HN 0.094 nan 8.240 nan 0.000 0.454 32 I N 0.522 121.037 120.570 -0.091 0.000 2.226 32 I HA -0.134 4.032 4.170 -0.007 0.000 0.245 32 I C 2.141 178.186 176.117 -0.119 0.000 1.100 32 I CA 1.248 62.467 61.300 -0.135 0.000 1.374 32 I CB -0.321 37.495 38.000 -0.306 0.000 1.057 32 I HN 0.216 nan 8.210 nan 0.000 0.413 33 I N 0.164 120.667 120.570 -0.112 0.000 2.202 33 I HA -0.248 3.918 4.170 -0.007 0.000 0.242 33 I C 2.557 178.654 176.117 -0.033 0.000 1.091 33 I CA 1.231 62.487 61.300 -0.072 0.000 1.368 33 I CB -0.424 37.537 38.000 -0.066 0.000 1.058 33 I HN 0.195 nan 8.210 nan 0.000 0.410 34 E N 1.021 121.203 120.200 -0.029 0.000 2.058 34 E HA -0.252 4.093 4.350 -0.007 0.000 0.194 34 E C 2.358 178.957 176.600 -0.002 0.000 0.997 34 E CA 1.649 58.041 56.400 -0.013 0.000 0.801 34 E CB -0.376 29.316 29.700 -0.013 0.000 0.746 34 E HN 0.526 nan 8.360 nan 0.000 0.450 35 A N 1.241 124.061 122.820 0.000 0.000 1.858 35 A HA -0.151 4.165 4.320 -0.007 0.000 0.216 35 A C 2.664 180.267 177.584 0.032 0.000 1.190 35 A CA 1.689 53.737 52.037 0.018 0.000 0.617 35 A CB -0.846 18.170 19.000 0.026 0.000 0.827 35 A HN 0.129 nan 8.150 nan 0.000 0.443 36 V N 0.173 120.110 119.914 0.037 0.000 2.287 36 V HA -0.257 3.859 4.120 -0.007 0.000 0.248 36 V C 2.776 178.895 176.094 0.041 0.000 1.053 36 V CA 2.418 64.753 62.300 0.058 0.000 1.027 36 V CB -0.972 30.895 31.823 0.074 0.000 0.646 36 V HN 0.567 nan 8.190 nan 0.000 0.447 37 S N 0.765 116.480 115.700 0.024 0.000 2.382 37 S HA -0.166 4.300 4.470 -0.007 0.000 0.228 37 S C 1.983 176.594 174.600 0.019 0.000 1.027 37 S CA 1.598 59.810 58.200 0.019 0.000 0.991 37 S CB -0.386 62.819 63.200 0.009 0.000 0.823 37 S HN 0.810 nan 8.310 nan 0.000 0.469 38 S N 0.613 116.324 115.700 0.018 0.000 2.660 38 S HA 0.331 4.797 4.470 -0.007 0.000 0.223 38 S C 1.292 175.904 174.600 0.021 0.000 0.963 38 S CA 0.535 58.745 58.200 0.017 0.000 0.932 38 S CB -0.366 62.843 63.200 0.014 0.000 0.775 38 S HN 0.798 nan 8.310 nan 0.000 0.531 39 G N 0.626 109.443 108.800 0.028 0.000 2.137 39 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.237 39 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.237 39 G C -0.427 174.494 174.900 0.035 0.000 1.002 39 G CA 0.088 45.206 45.100 0.030 0.000 0.702 39 G HN 0.651 nan 8.290 nan 0.000 0.515 40 D N 0.145 120.569 120.400 0.041 0.000 2.217 40 D HA 0.470 5.106 4.640 -0.007 0.000 0.243 40 D C 0.279 176.620 176.300 0.068 0.000 1.054 40 D CA -0.565 53.463 54.000 0.046 0.000 0.838 40 D CB 0.860 41.684 40.800 0.041 0.000 1.162 40 D HN 0.214 nan 8.370 nan 0.000 0.472 41 K N 2.831 123.272 120.400 0.068 0.000 2.297 41 K HA 0.304 4.620 4.320 -0.007 0.000 0.286 41 K C -0.990 175.679 176.600 0.115 0.000 1.053 41 K CA -0.554 55.788 56.287 0.092 0.000 0.940 41 K CB 0.733 33.270 32.500 0.062 0.000 1.019 41 K HN 0.198 nan 8.250 nan 0.000 0.475 42 V N 4.610 124.635 119.914 0.185 0.000 2.348 42 V HA 0.155 4.270 4.120 -0.007 0.000 0.270 42 V C -0.265 175.974 176.094 0.241 0.000 1.037 42 V CA -0.504 61.932 62.300 0.227 0.000 0.872 42 V CB 1.290 33.295 31.823 0.303 0.000 1.002 42 V HN 0.809 nan 8.190 nan 0.000 0.464 43 T N 7.332 121.981 114.554 0.158 0.000 2.771 43 T HA 0.665 5.010 4.350 -0.007 0.000 0.281 43 T C -0.346 174.442 174.700 0.146 0.000 0.982 43 T CA -0.266 61.906 62.100 0.120 0.000 0.978 43 T CB 0.768 69.674 68.868 0.064 0.000 0.930 43 T HN 0.383 nan 8.240 nan 0.000 0.447 44 L N 3.996 125.326 121.223 0.179 0.000 2.377 44 L HA 0.441 4.777 4.340 -0.007 0.000 0.270 44 L C 0.390 177.369 176.870 0.180 0.000 0.991 44 L CA -1.328 53.629 54.840 0.194 0.000 0.851 44 L CB 1.431 43.653 42.059 0.272 0.000 1.218 44 L HN 0.486 nan 8.230 nan 0.000 0.420 45 V N 0.423 120.407 119.914 0.117 0.000 2.814 45 V HA 0.400 4.516 4.120 -0.007 0.000 0.307 45 V C 1.290 177.460 176.094 0.126 0.000 1.089 45 V CA 0.804 63.160 62.300 0.093 0.000 1.212 45 V CB 0.228 32.087 31.823 0.061 0.000 0.912 45 V HN 1.055 nan 8.190 nan 0.000 0.497 46 G N 2.985 111.849 108.800 0.108 0.000 2.990 46 G HA2 -0.400 3.556 3.960 -0.007 0.000 0.225 46 G HA3 -0.400 3.556 3.960 -0.007 0.000 0.225 46 G C 0.511 175.529 174.900 0.197 0.000 1.304 46 G CA 1.090 46.265 45.100 0.125 0.000 0.816 46 G HN 1.178 nan 8.290 nan 0.000 0.528 47 F N 2.323 122.336 119.950 0.104 0.000 2.049 47 F HA 0.434 4.957 4.527 -0.006 0.000 0.288 47 F C 1.756 177.740 175.800 0.305 0.000 1.141 47 F CA 3.325 61.451 58.000 0.211 0.000 1.165 47 F CB -0.020 39.087 39.000 0.179 0.000 1.012 47 F HN 1.108 nan 8.300 nan 0.000 0.475 48 G N -1.073 107.901 108.800 0.289 0.000 2.333 48 G HA2 0.384 4.340 3.960 -0.007 0.000 0.288 48 G HA3 0.384 4.340 3.960 -0.007 0.000 0.288 48 G C -1.765 173.061 174.900 -0.123 0.000 1.286 48 G CA -0.310 44.711 45.100 -0.132 0.000 0.865 48 G HN 0.673 nan 8.290 nan 0.000 0.506 49 S N -1.043 114.375 115.700 -0.469 0.000 2.542 49 S HA 0.870 5.336 4.470 -0.007 0.000 0.293 49 S C -1.299 173.051 174.600 -0.416 0.000 1.089 49 S CA -0.772 57.261 58.200 -0.278 0.000 0.961 49 S CB 1.871 64.979 63.200 -0.154 0.000 1.062 49 S HN 0.771 nan 8.310 nan 0.000 0.483 50 F N 1.119 121.172 119.950 0.172 0.000 2.495 50 F HA 0.726 5.252 4.527 -0.002 0.000 0.327 50 F C 0.420 176.279 175.800 0.099 0.000 1.103 50 F CA -0.455 57.657 58.000 0.187 0.000 0.949 50 F CB 2.009 41.140 39.000 0.219 0.000 1.142 50 F HN 0.939 nan 8.300 nan 0.000 0.457 51 E N -0.273 120.076 120.200 0.248 0.000 2.445 51 E HA 0.552 4.898 4.350 -0.007 0.000 0.279 51 E C -1.710 174.965 176.600 0.125 0.000 1.018 51 E CA -1.205 55.283 56.400 0.147 0.000 0.816 51 E CB 1.823 31.572 29.700 0.080 0.000 1.356 51 E HN 0.444 nan 8.360 nan 0.000 0.462 52 S N 1.176 116.928 115.700 0.086 0.000 2.452 52 S HA 0.453 4.919 4.470 -0.007 0.000 0.284 52 S C -0.160 174.469 174.600 0.049 0.000 1.171 52 S CA -0.913 57.327 58.200 0.067 0.000 1.064 52 S CB 0.704 63.935 63.200 0.052 0.000 0.967 52 S HN 0.459 nan 8.310 nan 0.000 0.484 53 R N 2.366 122.894 120.500 0.046 0.000 2.229 53 R HA 0.274 4.610 4.340 -0.007 0.000 0.332 53 R C -0.108 176.208 176.300 0.026 0.000 0.989 53 R CA -0.556 55.563 56.100 0.032 0.000 0.842 53 R CB 0.775 31.093 30.300 0.030 0.000 1.119 53 R HN 0.696 nan 8.270 nan 0.000 0.456 54 E N 2.446 122.658 120.200 0.020 0.000 2.390 54 E HA 0.080 4.426 4.350 -0.007 0.000 0.261 54 E C -0.205 176.403 176.600 0.013 0.000 1.076 54 E CA 0.160 56.570 56.400 0.016 0.000 0.905 54 E CB 1.209 30.916 29.700 0.013 0.000 0.984 54 E HN 0.369 nan 8.360 nan 0.000 0.427 55 R N 1.812 122.319 120.500 0.012 0.000 2.549 55 R HA 0.118 4.453 4.340 -0.007 0.000 0.291 55 R C -0.514 175.791 176.300 0.008 0.000 1.164 55 R CA -0.574 55.532 56.100 0.010 0.000 0.973 55 R CB 0.808 31.115 30.300 0.012 0.000 1.210 55 R HN 0.479 nan 8.270 nan 0.000 0.422 56 K N 3.020 123.424 120.400 0.007 0.000 2.138 56 K HA 0.524 4.840 4.320 -0.007 0.000 0.251 56 K C -0.166 176.437 176.600 0.005 0.000 1.015 56 K CA -0.416 55.875 56.287 0.006 0.000 0.917 56 K CB 0.979 33.481 32.500 0.004 0.000 1.021 56 K HN 0.460 nan 8.250 nan 0.000 0.485 57 A N 1.905 124.728 122.820 0.005 0.000 2.561 57 A HA 0.070 4.386 4.320 -0.007 0.000 0.234 57 A C -0.112 177.474 177.584 0.004 0.000 1.055 57 A CA -0.009 52.031 52.037 0.004 0.000 0.756 57 A CB -0.177 18.825 19.000 0.004 0.000 0.986 57 A HN 0.905 nan 8.150 nan 0.000 0.505 58 R N 1.546 122.048 120.500 0.004 0.000 2.771 58 R HA 0.603 4.939 4.340 -0.007 0.000 0.274 58 R C -1.077 175.225 176.300 0.003 0.000 0.987 58 R CA -0.826 55.276 56.100 0.003 0.000 0.908 58 R CB 1.403 31.705 30.300 0.003 0.000 1.213 58 R HN 0.666 nan 8.270 nan 0.000 0.468 59 E N 0.208 120.410 120.200 0.002 0.000 2.354 59 E HA 0.377 4.723 4.350 -0.007 0.000 0.269 59 E C -0.303 176.298 176.600 0.002 0.000 1.036 59 E CA -0.108 56.293 56.400 0.002 0.000 0.876 59 E CB 1.560 31.261 29.700 0.002 0.000 1.009 59 E HN 0.696 nan 8.360 nan 0.000 0.416 60 G N 1.988 110.789 108.800 0.002 0.000 2.866 60 G HA2 0.574 4.530 3.960 -0.007 0.000 0.289 60 G HA3 0.574 4.530 3.960 -0.007 0.000 0.289 60 G C -1.307 173.594 174.900 0.002 0.000 1.396 60 G CA -0.662 44.439 45.100 0.002 0.000 0.848 60 G HN 0.403 nan 8.290 nan 0.000 0.515 61 R N 0.283 120.784 120.500 0.002 0.000 2.574 61 R HA 0.262 4.598 4.340 -0.007 0.000 0.288 61 R C -1.036 175.265 176.300 0.002 0.000 1.004 61 R CA -0.806 55.295 56.100 0.002 0.000 0.895 61 R CB 1.481 31.782 30.300 0.001 0.000 1.191 61 R HN 0.520 nan 8.270 nan 0.000 0.444 62 N N 5.221 123.922 118.700 0.002 0.000 2.438 62 N HA 0.021 4.757 4.740 -0.007 0.000 0.267 62 N C -1.691 173.820 175.510 0.002 0.000 1.222 62 N CA -1.126 51.925 53.050 0.002 0.000 0.930 62 N CB 1.356 39.844 38.487 0.002 0.000 1.083 62 N HN 0.439 nan 8.380 nan 0.000 0.476 63 P HA -0.090 nan 4.420 nan 0.000 0.221 63 P C 0.650 177.951 177.300 0.001 0.000 1.150 63 P CA 1.085 64.186 63.100 0.002 0.000 0.800 63 P CB 0.542 32.243 31.700 0.002 0.000 0.787 64 K N -0.337 120.064 120.400 0.001 0.000 2.137 64 K HA 0.032 4.348 4.320 -0.007 0.000 0.202 64 K C 1.941 178.542 176.600 0.001 0.000 1.052 64 K CA 1.776 58.064 56.287 0.001 0.000 0.961 64 K CB -0.924 31.577 32.500 0.001 0.000 0.741 64 K HN 0.295 nan 8.250 nan 0.000 0.452 65 T N -2.538 112.017 114.554 0.001 0.000 3.023 65 T HA 0.074 4.420 4.350 -0.007 0.000 0.253 65 T C 0.792 175.493 174.700 0.001 0.000 1.038 65 T CA 0.417 62.517 62.100 0.001 0.000 0.962 65 T CB -0.047 68.822 68.868 0.001 0.000 1.018 65 T HN 0.195 nan 8.240 nan 0.000 0.521 66 N N 0.803 119.504 118.700 0.001 0.000 2.900 66 N HA -0.227 4.509 4.740 -0.007 0.000 0.240 66 N C -0.272 175.238 175.510 0.001 0.000 0.953 66 N CA 1.324 54.375 53.050 0.001 0.000 0.950 66 N CB -1.479 37.008 38.487 0.001 0.000 1.102 66 N HN 0.821 nan 8.380 nan 0.000 0.593 67 E N 1.026 121.227 120.200 0.001 0.000 2.324 67 E HA 0.070 4.416 4.350 -0.007 0.000 0.271 67 E C -0.158 176.443 176.600 0.001 0.000 1.028 67 E CA -0.368 56.033 56.400 0.001 0.000 0.890 67 E CB 0.501 30.202 29.700 0.001 0.000 1.004 67 E HN 0.189 nan 8.360 nan 0.000 0.431 68 K N 3.670 124.071 120.400 0.001 0.000 2.382 68 K HA 0.151 4.466 4.320 -0.007 0.000 0.275 68 K C -0.589 176.012 176.600 0.002 0.000 1.009 68 K CA 0.168 56.455 56.287 0.001 0.000 0.970 68 K CB 0.382 32.883 32.500 0.001 0.000 0.934 68 K HN 0.397 nan 8.250 nan 0.000 0.479 69 M N 0.323 119.924 119.600 0.002 0.000 2.664 69 M HA 0.460 4.936 4.480 -0.007 0.000 0.279 69 M C -1.068 175.234 176.300 0.002 0.000 1.275 69 M CA -0.664 54.637 55.300 0.002 0.000 0.829 69 M CB 1.664 34.265 32.600 0.002 0.000 1.727 69 M HN 0.419 nan 8.290 nan 0.000 0.459 70 E N 0.978 121.179 120.200 0.002 0.000 2.134 70 E HA 0.543 4.889 4.350 -0.007 0.000 0.278 70 E C -1.373 175.229 176.600 0.003 0.000 0.959 70 E CA -0.546 55.856 56.400 0.003 0.000 0.783 70 E CB 0.933 30.634 29.700 0.003 0.000 1.095 70 E HN 0.740 nan 8.360 nan 0.000 0.399 71 I N 7.842 128.414 120.570 0.004 0.000 2.436 71 I HA 0.132 4.298 4.170 -0.007 0.000 0.289 71 I C -1.852 174.267 176.117 0.005 0.000 1.083 71 I CA -1.742 59.560 61.300 0.004 0.000 1.372 71 I CB 0.524 38.527 38.000 0.005 0.000 1.408 71 I HN 0.353 nan 8.210 nan 0.000 0.516 72 P HA 0.089 nan 4.420 nan 0.000 0.271 72 P C -0.386 176.918 177.300 0.006 0.000 1.218 72 P CA -0.388 62.715 63.100 0.005 0.000 0.780 72 P CB 0.687 32.390 31.700 0.005 0.000 0.901 73 A N 2.228 125.052 122.820 0.006 0.000 2.561 73 A HA 0.372 4.688 4.320 -0.007 0.000 0.234 73 A C 0.648 178.237 177.584 0.008 0.000 1.055 73 A CA 0.886 52.927 52.037 0.007 0.000 0.756 73 A CB -0.638 18.365 19.000 0.007 0.000 0.986 73 A HN 0.661 nan 8.150 nan 0.000 0.505 74 T N 0.826 115.386 114.554 0.010 0.000 2.792 74 T HA 0.615 4.961 4.350 -0.007 0.000 0.303 74 T C -1.192 173.516 174.700 0.015 0.000 1.310 74 T CA -0.813 61.294 62.100 0.012 0.000 1.007 74 T CB 0.870 69.745 68.868 0.012 0.000 1.335 74 T HN 0.750 nan 8.240 nan 0.000 0.504 75 R N 1.030 121.540 120.500 0.017 0.000 2.445 75 R HA 0.724 5.060 4.340 -0.007 0.000 0.308 75 R C -0.523 175.793 176.300 0.026 0.000 0.961 75 R CA -0.747 55.366 56.100 0.022 0.000 0.862 75 R CB 1.729 32.042 30.300 0.022 0.000 1.144 75 R HN 0.559 nan 8.270 nan 0.000 0.447 76 V N -0.235 119.698 119.914 0.033 0.000 2.769 76 V HA 0.755 4.871 4.120 -0.007 0.000 0.312 76 V C -2.557 173.572 176.094 0.059 0.000 1.061 76 V CA -3.109 59.216 62.300 0.041 0.000 0.931 76 V CB 1.989 33.835 31.823 0.038 0.000 1.010 76 V HN 0.537 nan 8.190 nan 0.000 0.433 77 P HA 0.581 nan 4.420 nan 0.000 0.271 77 P C -0.552 176.830 177.300 0.137 0.000 1.218 77 P CA 0.214 63.381 63.100 0.111 0.000 0.780 77 P CB 1.027 32.791 31.700 0.106 0.000 0.901 78 A N 2.255 125.185 122.820 0.184 0.000 2.479 78 A HA 0.829 5.145 4.320 -0.007 0.000 0.296 78 A C -1.768 175.986 177.584 0.283 0.000 1.121 78 A CA -0.466 51.677 52.037 0.176 0.000 0.743 78 A CB 1.182 20.238 19.000 0.093 0.000 1.323 78 A HN 0.449 nan 8.150 nan 0.000 0.415 79 F N 0.469 120.419 119.950 0.000 0.000 2.581 79 F HA 0.675 5.200 4.527 -0.004 0.000 0.311 79 F C -0.548 175.134 175.800 -0.196 0.000 1.113 79 F CA -0.228 57.684 58.000 -0.148 0.000 0.935 79 F CB 2.275 41.201 39.000 -0.122 0.000 1.232 79 F HN 0.401 nan 8.300 nan 0.000 0.445 80 S N 4.029 119.068 115.700 -1.101 0.000 2.478 80 S HA 0.798 5.264 4.470 -0.007 0.000 0.312 80 S C -0.591 173.176 174.600 -1.389 0.000 1.094 80 S CA -0.546 57.095 58.200 -0.932 0.000 1.081 80 S CB 1.343 64.248 63.200 -0.492 0.000 1.007 80 S HN 0.892 nan 8.310 nan 0.000 0.475 81 A N 3.001 125.210 122.820 -1.018 0.000 2.409 81 A HA 0.655 4.971 4.320 -0.007 0.000 0.262 81 A C 0.873 178.223 177.584 -0.390 0.000 1.113 81 A CA -0.218 51.371 52.037 -0.746 0.000 0.790 81 A CB -0.080 18.590 19.000 -0.550 0.000 1.046 81 A HN 0.854 nan 8.150 nan 0.000 0.496 82 G N 0.437 109.109 108.800 -0.212 0.000 2.651 82 G HA2 0.269 4.225 3.960 -0.007 0.000 0.260 82 G HA3 0.269 4.225 3.960 -0.007 0.000 0.260 82 G C 0.923 175.815 174.900 -0.014 0.000 1.216 82 G CA -0.141 44.914 45.100 -0.075 0.000 0.913 82 G HN 0.854 nan 8.290 nan 0.000 0.535 83 K N -0.605 119.795 120.400 -0.000 0.000 2.002 83 K HA -0.108 4.208 4.320 -0.007 0.000 0.209 83 K C 2.482 179.111 176.600 0.049 0.000 1.048 83 K CA 1.329 57.622 56.287 0.011 0.000 0.930 83 K CB -0.294 32.209 32.500 0.006 0.000 0.714 83 K HN 0.315 nan 8.250 nan 0.000 0.438 84 L N 0.810 122.075 121.223 0.070 0.000 2.083 84 L HA -0.146 4.190 4.340 -0.007 0.000 0.209 84 L C 2.160 179.111 176.870 0.135 0.000 1.083 84 L CA 1.446 56.334 54.840 0.081 0.000 0.752 84 L CB -0.568 41.531 42.059 0.067 0.000 0.899 84 L HN 0.143 nan 8.230 nan 0.000 0.433 85 F N 0.732 120.670 119.950 -0.020 0.000 2.075 85 F HA -0.145 4.377 4.527 -0.008 0.000 0.297 85 F C 2.611 178.387 175.800 -0.040 0.000 1.113 85 F CA 1.645 59.619 58.000 -0.043 0.000 1.218 85 F CB -0.510 38.409 39.000 -0.136 0.000 0.984 85 F HN 0.060 nan 8.300 nan 0.000 0.472 86 R N -0.037 120.561 120.500 0.163 0.000 2.152 86 R HA -0.133 4.203 4.340 -0.007 0.000 0.232 86 R C 2.018 178.352 176.300 0.058 0.000 1.117 86 R CA 1.479 57.599 56.100 0.034 0.000 0.981 86 R CB -0.356 29.921 30.300 -0.039 0.000 0.870 86 R HN 0.416 nan 8.270 nan 0.000 0.451 87 E N 0.073 120.317 120.200 0.073 0.000 2.230 87 E HA -0.044 4.302 4.350 -0.007 0.000 0.192 87 E C 1.645 178.283 176.600 0.062 0.000 0.987 87 E CA 0.422 56.853 56.400 0.052 0.000 0.841 87 E CB 0.325 30.049 29.700 0.039 0.000 0.783 87 E HN 0.129 nan 8.360 nan 0.000 0.481 88 K N 0.390 120.846 120.400 0.093 0.000 2.167 88 K HA -0.007 4.308 4.320 -0.007 0.000 0.203 88 K C 2.010 178.667 176.600 0.096 0.000 1.052 88 K CA 0.526 56.863 56.287 0.083 0.000 0.956 88 K CB 0.191 32.734 32.500 0.072 0.000 0.735 88 K HN 0.039 nan 8.250 nan 0.000 0.451 89 V N 0.701 120.694 119.914 0.132 0.000 2.649 89 V HA -0.006 4.110 4.120 -0.007 0.000 0.248 89 V C 0.820 176.947 176.094 0.054 0.000 1.054 89 V CA 1.086 63.450 62.300 0.106 0.000 1.073 89 V CB -0.021 31.871 31.823 0.115 0.000 0.699 89 V HN 0.223 nan 8.190 nan 0.000 0.463 90 A N 0.550 123.396 122.820 0.043 0.000 2.876 90 A HA 0.654 4.970 4.320 -0.007 0.000 0.309 90 A C -3.006 174.590 177.584 0.021 0.000 1.168 90 A CA -1.065 50.986 52.037 0.023 0.000 0.762 90 A CB 0.560 19.565 19.000 0.008 0.000 1.262 90 A HN 0.184 nan 8.150 nan 0.000 0.435 91 P HA 0.370 nan 4.420 nan 0.000 0.267 91 P C -1.962 175.345 177.300 0.011 0.000 1.205 91 P CA -0.339 62.772 63.100 0.018 0.000 0.765 91 P CB 0.075 31.785 31.700 0.018 0.000 0.828 92 P HA 0.000 nan 4.420 nan 0.000 0.216 92 P CA 0.000 63.103 63.100 0.005 0.000 0.800 92 P CB 0.000 31.702 31.700 0.004 0.000 0.726