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 2h3r_1_C DATA FIRST_RESID 9 DATA SEQUENCE TYEEXVKEVE RLKLENKTLK QKVKXXXXXX SDDSILTAAK RESIIVSSSR DATA SEQUENCE ALGAVAXRKI EAKVRSRAAK AVTEQELTSL LQSLTLRVDV SXEEL 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.706 174.700 0.010 0.000 1.109 9 T CA 0.000 62.111 62.100 0.019 0.000 1.349 9 T CB 0.000 68.895 68.868 0.046 0.000 0.612 10 Y N 0.711 121.011 120.300 -0.000 0.000 2.314 10 Y HA 0.113 4.663 4.550 -0.000 0.000 0.293 10 Y C 2.605 178.505 175.900 -0.000 0.000 1.129 10 Y CA 2.007 60.107 58.100 -0.000 0.000 1.201 10 Y CB 0.112 38.572 38.460 -0.000 0.000 0.999 10 Y HN 0.713 nan 8.280 nan 0.000 0.541 11 E N 0.204 120.497 120.200 0.156 0.000 2.051 11 E HA -0.159 4.191 4.350 0.000 0.000 0.192 11 E C 0.673 177.303 176.600 0.051 0.000 0.991 11 E CA 0.915 57.368 56.400 0.089 0.000 0.799 11 E CB -0.100 29.637 29.700 0.062 0.000 0.748 11 E HN 0.531 nan 8.360 nan 0.000 0.449 15 K N 0.636 121.050 120.400 0.023 0.000 2.063 15 K HA -0.279 4.041 4.320 0.000 0.000 0.208 15 K C 1.916 178.521 176.600 0.008 0.000 1.048 15 K CA 2.496 58.792 56.287 0.016 0.000 0.928 15 K CB 0.137 32.646 32.500 0.015 0.000 0.713 15 K HN 0.484 nan 8.250 nan 0.000 0.442 16 E N 0.149 120.350 120.200 0.003 0.000 2.028 16 E HA -0.119 4.231 4.350 0.000 0.000 0.191 16 E C 1.812 178.411 176.600 -0.002 0.000 0.988 16 E CA 1.264 57.663 56.400 -0.002 0.000 0.799 16 E CB -0.173 29.522 29.700 -0.009 0.000 0.755 16 E HN 0.092 nan 8.360 nan 0.000 0.447 17 V N 1.023 120.935 119.914 -0.003 0.000 2.282 17 V HA -0.275 3.845 4.120 0.000 0.000 0.249 17 V C 2.423 178.519 176.094 0.004 0.000 1.057 17 V CA 2.237 64.537 62.300 -0.001 0.000 1.032 17 V CB -0.669 31.154 31.823 0.001 0.000 0.645 17 V HN 0.340 nan 8.190 nan 0.000 0.447 18 E N 0.591 120.796 120.200 0.008 0.000 2.058 18 E HA -0.250 4.100 4.350 0.000 0.000 0.194 18 E C 2.348 178.951 176.600 0.006 0.000 0.997 18 E CA 1.810 58.215 56.400 0.009 0.000 0.801 18 E CB -0.406 29.302 29.700 0.013 0.000 0.746 18 E HN 0.466 nan 8.360 nan 0.000 0.450 19 R N -0.135 120.368 120.500 0.005 0.000 2.083 19 R HA -0.104 4.236 4.340 0.000 0.000 0.237 19 R C 2.509 178.810 176.300 0.002 0.000 1.137 19 R CA 1.642 57.744 56.100 0.003 0.000 0.951 19 R CB -0.461 29.841 30.300 0.002 0.000 0.851 19 R HN 0.292 nan 8.270 nan 0.000 0.434 20 L N 0.617 121.841 121.223 0.001 0.000 2.191 20 L HA -0.169 4.171 4.340 0.000 0.000 0.212 20 L C 2.322 179.193 176.870 0.001 0.000 1.103 20 L CA 1.418 56.258 54.840 -0.000 0.000 0.769 20 L CB -0.221 41.837 42.059 -0.002 0.000 0.908 20 L HN 0.201 nan 8.230 nan 0.000 0.438 21 K N -0.263 120.138 120.400 0.002 0.000 2.228 21 K HA -0.027 4.293 4.320 0.000 0.000 0.202 21 K C 2.042 178.644 176.600 0.003 0.000 1.051 21 K CA 0.715 57.003 56.287 0.003 0.000 0.960 21 K CB 0.095 32.598 32.500 0.004 0.000 0.743 21 K HN 0.263 nan 8.250 nan 0.000 0.458 22 L N 0.687 121.912 121.223 0.003 0.000 2.068 22 L HA -0.118 4.223 4.340 0.000 0.000 0.204 22 L C 2.545 179.416 176.870 0.002 0.000 1.076 22 L CA 1.135 55.976 54.840 0.003 0.000 0.753 22 L CB -0.212 41.849 42.059 0.003 0.000 0.910 22 L HN 0.216 nan 8.230 nan 0.000 0.439 23 E N 0.321 120.522 120.200 0.002 0.000 2.153 23 E HA -0.257 4.093 4.350 0.000 0.000 0.194 23 E C 1.983 178.583 176.600 0.001 0.000 0.988 23 E CA 1.080 57.480 56.400 0.001 0.000 0.811 23 E CB -0.019 29.681 29.700 0.000 0.000 0.746 23 E HN 0.387 nan 8.360 nan 0.000 0.466 24 N N 0.768 119.468 118.700 0.001 0.000 2.188 24 N HA -0.197 4.543 4.740 0.000 0.000 0.184 24 N C 1.866 177.377 175.510 0.001 0.000 1.018 24 N CA 1.065 54.116 53.050 0.001 0.000 0.858 24 N CB -0.025 38.463 38.487 0.001 0.000 0.989 24 N HN 0.127 nan 8.380 nan 0.000 0.426 25 K N 0.119 120.520 120.400 0.001 0.000 2.026 25 K HA -0.069 4.251 4.320 0.000 0.000 0.208 25 K C 1.711 178.312 176.600 0.001 0.000 1.048 25 K CA 1.583 57.871 56.287 0.002 0.000 0.929 25 K CB -0.066 32.435 32.500 0.002 0.000 0.713 25 K HN 0.106 nan 8.250 nan 0.000 0.439 26 T N 1.801 116.356 114.554 0.001 0.000 2.821 26 T HA -0.076 4.275 4.350 0.000 0.000 0.267 26 T C 1.786 176.487 174.700 0.001 0.000 1.046 26 T CA 1.084 63.184 62.100 0.001 0.000 1.139 26 T CB -0.065 68.804 68.868 0.001 0.000 0.871 26 T HN 0.154 nan 8.240 nan 0.000 0.454 27 L N 0.358 121.581 121.223 0.001 0.000 2.093 27 L HA -0.030 4.310 4.340 0.000 0.000 0.208 27 L C 2.625 179.496 176.870 0.000 0.000 1.085 27 L CA 1.243 56.083 54.840 0.000 0.000 0.755 27 L CB -0.408 41.651 42.059 0.000 0.000 0.904 27 L HN 0.174 nan 8.230 nan 0.000 0.435 28 K N -0.226 120.174 120.400 0.001 0.000 2.148 28 K HA -0.170 4.150 4.320 0.000 0.000 0.204 28 K C 2.107 178.708 176.600 0.001 0.000 1.050 28 K CA 1.089 57.376 56.287 0.001 0.000 0.942 28 K CB -0.069 32.431 32.500 0.001 0.000 0.724 28 K HN 0.399 nan 8.250 nan 0.000 0.446 29 Q N 0.511 120.311 119.800 0.001 0.000 2.230 29 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 29 Q C 1.723 177.723 176.000 0.001 0.000 0.963 29 Q CA 1.102 56.906 55.803 0.001 0.000 0.866 29 Q CB 0.152 28.891 28.738 0.001 0.000 0.931 29 Q HN 0.217 nan 8.270 nan 0.000 0.452 30 K N 0.321 120.722 120.400 0.001 0.000 2.076 30 K HA -0.037 4.284 4.320 0.000 0.000 0.204 30 K C 1.260 177.860 176.600 0.000 0.000 1.051 30 K CA 0.958 57.246 56.287 0.000 0.000 0.949 30 K CB 0.188 32.688 32.500 0.000 0.000 0.726 30 K HN 0.113 nan 8.250 nan 0.000 0.443 31 V N 1.873 121.787 119.914 0.000 0.000 2.670 31 V HA 0.038 4.158 4.120 0.000 0.000 0.344 31 V C -0.229 175.865 176.094 0.000 0.000 1.648 31 V CA -0.412 61.888 62.300 0.000 0.000 1.673 31 V CB -1.799 30.024 31.823 0.000 0.000 1.382 31 V HN 0.111 nan 8.190 nan 0.000 0.503 40 D N 1.553 121.954 120.400 0.001 0.000 2.369 40 D HA 0.197 4.838 4.640 0.000 0.000 0.211 40 D C -0.308 175.992 176.300 0.001 0.000 1.077 40 D CA 0.052 54.053 54.000 0.001 0.000 0.842 40 D CB 0.250 41.051 40.800 0.001 0.000 0.947 40 D HN 0.383 nan 8.370 nan 0.000 0.509 41 D N 0.432 120.833 120.400 0.001 0.000 2.441 41 D HA 0.108 4.748 4.640 0.000 0.000 0.221 41 D C -0.441 175.861 176.300 0.002 0.000 1.156 41 D CA -0.142 53.859 54.000 0.002 0.000 0.896 41 D CB 0.683 41.484 40.800 0.002 0.000 1.028 41 D HN -0.235 nan 8.370 nan 0.000 0.509 42 S N 2.488 118.189 115.700 0.002 0.000 2.584 42 S HA 0.240 4.710 4.470 0.000 0.000 0.270 42 S C 0.472 175.073 174.600 0.002 0.000 1.346 42 S CA -0.564 57.637 58.200 0.002 0.000 1.018 42 S CB 0.566 63.767 63.200 0.002 0.000 0.899 42 S HN 0.416 nan 8.310 nan 0.000 0.542 43 I N 1.737 122.309 120.570 0.002 0.000 2.472 43 I HA 0.197 4.367 4.170 0.000 0.000 0.290 43 I C 0.045 176.164 176.117 0.003 0.000 1.016 43 I CA -0.277 61.024 61.300 0.002 0.000 1.348 43 I CB 0.424 38.425 38.000 0.002 0.000 1.417 43 I HN 0.387 nan 8.210 nan 0.000 0.521 44 L N 4.517 125.742 121.223 0.003 0.000 2.461 44 L HA 0.167 4.507 4.340 0.000 0.000 0.272 44 L C 0.588 177.460 176.870 0.004 0.000 1.197 44 L CA 0.740 55.582 54.840 0.004 0.000 0.836 44 L CB 0.520 42.582 42.059 0.005 0.000 1.105 44 L HN 0.668 nan 8.230 nan 0.000 0.477 45 T N 2.071 116.628 114.554 0.004 0.000 2.929 45 T HA 0.531 4.881 4.350 0.000 0.000 0.284 45 T C 1.249 175.952 174.700 0.005 0.000 1.014 45 T CA -0.111 61.992 62.100 0.004 0.000 1.051 45 T CB 1.340 70.210 68.868 0.004 0.000 1.028 45 T HN 0.731 nan 8.240 nan 0.000 0.485 46 A N 3.564 126.387 122.820 0.004 0.000 1.915 46 A HA -0.075 4.245 4.320 0.000 0.000 0.220 46 A C 2.536 180.123 177.584 0.006 0.000 1.198 46 A CA 2.707 54.747 52.037 0.005 0.000 0.647 46 A CB -1.388 17.614 19.000 0.004 0.000 0.825 46 A HN 1.119 nan 8.150 nan 0.000 0.456 47 A N -0.815 122.009 122.820 0.006 0.000 1.872 47 A HA -0.083 4.237 4.320 0.000 0.000 0.214 47 A C 2.083 179.673 177.584 0.010 0.000 1.187 47 A CA 2.197 54.239 52.037 0.008 0.000 0.614 47 A CB -0.445 18.560 19.000 0.007 0.000 0.826 47 A HN 0.503 nan 8.150 nan 0.000 0.442 48 K N -0.046 120.359 120.400 0.009 0.000 2.032 48 K HA -0.170 4.151 4.320 0.000 0.000 0.209 48 K C 2.267 178.874 176.600 0.011 0.000 1.048 48 K CA 1.866 58.159 56.287 0.010 0.000 0.927 48 K CB -0.274 32.230 32.500 0.008 0.000 0.712 48 K HN 0.418 nan 8.250 nan 0.000 0.441 49 R N 0.266 120.772 120.500 0.009 0.000 2.080 49 R HA -0.208 4.132 4.340 0.000 0.000 0.236 49 R C 2.158 178.465 176.300 0.011 0.000 1.137 49 R CA 2.141 58.246 56.100 0.009 0.000 0.943 49 R CB -0.360 29.944 30.300 0.007 0.000 0.846 49 R HN 0.234 nan 8.270 nan 0.000 0.431 50 E N 0.160 120.366 120.200 0.010 0.000 2.085 50 E HA -0.188 4.162 4.350 0.000 0.000 0.194 50 E C 1.854 178.464 176.600 0.017 0.000 0.994 50 E CA 1.936 58.343 56.400 0.011 0.000 0.801 50 E CB -0.339 29.367 29.700 0.010 0.000 0.743 50 E HN 0.271 nan 8.360 nan 0.000 0.453 51 S N -0.790 114.921 115.700 0.019 0.000 2.368 51 S HA -0.122 4.348 4.470 0.000 0.000 0.225 51 S C 1.978 176.599 174.600 0.034 0.000 1.030 51 S CA 1.378 59.594 58.200 0.028 0.000 0.999 51 S CB -0.387 62.828 63.200 0.024 0.000 0.844 51 S HN 0.394 nan 8.310 nan 0.000 0.459 52 I N 0.571 121.157 120.570 0.026 0.000 2.315 52 I HA -0.132 4.038 4.170 0.000 0.000 0.248 52 I C 2.044 178.177 176.117 0.027 0.000 1.117 52 I CA 0.835 62.152 61.300 0.028 0.000 1.404 52 I CB -0.287 37.725 38.000 0.019 0.000 1.071 52 I HN 0.302 nan 8.210 nan 0.000 0.419 53 I N -0.132 120.449 120.570 0.019 0.000 2.202 53 I HA -0.208 3.962 4.170 0.000 0.000 0.242 53 I C 2.387 178.511 176.117 0.010 0.000 1.091 53 I CA 1.302 62.609 61.300 0.012 0.000 1.368 53 I CB -0.450 37.554 38.000 0.006 0.000 1.058 53 I HN -0.052 nan 8.210 nan 0.000 0.410 54 V N -0.557 119.366 119.914 0.016 0.000 2.407 54 V HA -0.262 3.858 4.120 0.000 0.000 0.248 54 V C 2.482 178.587 176.094 0.018 0.000 1.055 54 V CA 2.003 64.308 62.300 0.009 0.000 1.049 54 V CB -0.848 30.988 31.823 0.022 0.000 0.662 54 V HN 0.367 nan 8.190 nan 0.000 0.455 55 S N -0.002 115.741 115.700 0.071 0.000 2.345 55 S HA -0.147 4.323 4.470 0.000 0.000 0.219 55 S C 2.277 176.929 174.600 0.087 0.000 1.031 55 S CA 1.582 59.869 58.200 0.146 0.000 0.984 55 S CB -0.272 63.026 63.200 0.164 0.000 0.874 55 S HN 0.615 nan 8.310 nan 0.000 0.451 56 S N 1.900 117.632 115.700 0.053 0.000 2.365 56 S HA -0.118 4.352 4.470 0.000 0.000 0.225 56 S C 2.190 176.793 174.600 0.004 0.000 1.039 56 S CA 1.447 59.667 58.200 0.033 0.000 1.033 56 S CB -0.525 62.688 63.200 0.022 0.000 0.887 56 S HN 0.470 nan 8.310 nan 0.000 0.447 57 S N 1.432 117.123 115.700 -0.015 0.000 2.359 57 S HA -0.106 4.364 4.470 0.000 0.000 0.224 57 S C 1.966 176.518 174.600 -0.079 0.000 1.035 57 S CA 1.175 59.351 58.200 -0.039 0.000 1.018 57 S CB -0.260 62.915 63.200 -0.042 0.000 0.876 57 S HN 0.435 nan 8.310 nan 0.000 0.448 58 R N 1.167 121.582 120.500 -0.141 0.000 2.081 58 R HA -0.029 4.311 4.340 0.000 0.000 0.235 58 R C 2.602 178.788 176.300 -0.191 0.000 1.131 58 R CA 1.302 57.227 56.100 -0.293 0.000 0.960 58 R CB -0.553 29.327 30.300 -0.699 0.000 0.856 58 R HN 0.418 nan 8.270 nan 0.000 0.436 59 A N 1.187 123.979 122.820 -0.047 0.000 1.858 59 A HA -0.135 4.185 4.320 0.000 0.000 0.216 59 A C 2.164 179.752 177.584 0.006 0.000 1.190 59 A CA 1.218 53.281 52.037 0.044 0.000 0.617 59 A CB -0.661 18.394 19.000 0.092 0.000 0.827 59 A HN 0.193 nan 8.150 nan 0.000 0.443 60 L N -0.557 120.662 121.223 -0.005 0.000 2.187 60 L HA -0.146 4.194 4.340 0.000 0.000 0.213 60 L C 2.738 179.595 176.870 -0.022 0.000 1.100 60 L CA 0.923 55.758 54.840 -0.009 0.000 0.765 60 L CB -0.790 41.263 42.059 -0.009 0.000 0.904 60 L HN 0.528 nan 8.230 nan 0.000 0.437 61 G N -0.359 108.414 108.800 -0.045 0.000 2.408 61 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 61 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 61 G C 1.799 176.675 174.900 -0.040 0.000 1.150 61 G CA 0.747 45.815 45.100 -0.053 0.000 0.776 61 G HN 0.457 nan 8.290 nan 0.000 0.542 62 A N 0.263 123.062 122.820 -0.036 0.000 1.902 62 A HA 0.053 4.373 4.320 0.000 0.000 0.217 62 A C 2.604 180.187 177.584 -0.001 0.000 1.181 62 A CA 1.864 53.895 52.037 -0.010 0.000 0.623 62 A CB -0.665 18.346 19.000 0.018 0.000 0.818 62 A HN 0.258 nan 8.150 nan 0.000 0.443 63 V N 0.155 120.070 119.914 0.001 0.000 2.343 63 V HA -0.110 4.010 4.120 0.000 0.000 0.247 63 V C 2.044 178.137 176.094 -0.002 0.000 1.051 63 V CA 1.027 63.329 62.300 0.003 0.000 1.036 63 V CB -1.624 30.202 31.823 0.004 0.000 0.654 63 V HN 0.669 nan 8.190 nan 0.000 0.451 67 K N 1.299 121.700 120.400 0.000 0.000 2.026 67 K HA 0.089 4.409 4.320 0.000 0.000 0.208 67 K C 1.930 178.530 176.600 -0.001 0.000 1.048 67 K CA 1.645 57.932 56.287 -0.000 0.000 0.929 67 K CB -0.030 32.469 32.500 -0.001 0.000 0.713 67 K HN 0.068 nan 8.250 nan 0.000 0.439 68 I N 1.666 122.235 120.570 -0.003 0.000 2.208 68 I HA -0.255 3.915 4.170 0.000 0.000 0.245 68 I C 2.404 178.520 176.117 -0.002 0.000 1.097 68 I CA 1.567 62.865 61.300 -0.003 0.000 1.363 68 I CB -0.820 37.177 38.000 -0.005 0.000 1.051 68 I HN 0.312 nan 8.210 nan 0.000 0.413 69 E N 0.753 120.952 120.200 -0.002 0.000 2.077 69 E HA -0.189 4.161 4.350 0.000 0.000 0.193 69 E C 2.308 178.908 176.600 -0.000 0.000 0.989 69 E CA 1.393 57.793 56.400 -0.001 0.000 0.800 69 E CB 0.044 29.744 29.700 -0.000 0.000 0.746 69 E HN 0.429 nan 8.360 nan 0.000 0.452 70 A N 1.234 124.055 122.820 0.000 0.000 1.851 70 A HA -0.250 4.071 4.320 0.000 0.000 0.216 70 A C 2.079 179.663 177.584 0.000 0.000 1.195 70 A CA 1.929 53.966 52.037 0.001 0.000 0.622 70 A CB -0.506 18.494 19.000 0.001 0.000 0.831 70 A HN 0.150 nan 8.150 nan 0.000 0.444 71 K N -0.612 119.787 120.400 -0.000 0.000 2.032 71 K HA -0.111 4.209 4.320 0.000 0.000 0.209 71 K C 1.966 178.565 176.600 -0.001 0.000 1.048 71 K CA 1.579 57.865 56.287 -0.001 0.000 0.927 71 K CB -0.475 32.025 32.500 -0.001 0.000 0.712 71 K HN 0.296 nan 8.250 nan 0.000 0.441 72 V N 1.403 121.316 119.914 -0.001 0.000 2.233 72 V HA -0.300 3.820 4.120 0.000 0.000 0.247 72 V C 2.325 178.419 176.094 -0.001 0.000 1.050 72 V CA 1.739 64.038 62.300 -0.001 0.000 1.010 72 V CB -0.491 31.331 31.823 -0.002 0.000 0.637 72 V HN 0.328 nan 8.190 nan 0.000 0.444 73 R N -0.319 120.180 120.500 -0.000 0.000 2.119 73 R HA -0.210 4.130 4.340 0.000 0.000 0.246 73 R C 2.659 178.959 176.300 0.000 0.000 1.146 73 R CA 1.909 58.009 56.100 -0.000 0.000 0.962 73 R CB -0.731 29.569 30.300 0.000 0.000 0.863 73 R HN 0.511 nan 8.270 nan 0.000 0.442 74 S N 0.155 115.855 115.700 0.000 0.000 2.368 74 S HA -0.083 4.387 4.470 0.000 0.000 0.224 74 S C 1.801 176.401 174.600 -0.000 0.000 1.029 74 S CA 1.050 59.250 58.200 0.000 0.000 0.988 74 S CB 0.063 63.263 63.200 0.000 0.000 0.838 74 S HN 0.307 nan 8.310 nan 0.000 0.462 75 R N 0.263 120.763 120.500 -0.000 0.000 2.275 75 R HA 0.232 4.573 4.340 0.000 0.000 0.199 75 R C 1.930 178.230 176.300 -0.001 0.000 0.989 75 R CA 0.759 56.859 56.100 -0.001 0.000 1.016 75 R CB -0.111 30.189 30.300 -0.001 0.000 0.918 75 R HN 0.383 nan 8.270 nan 0.000 0.473 76 A N 0.668 123.487 122.820 -0.000 0.000 2.267 76 A HA 0.270 4.590 4.320 0.000 0.000 0.213 76 A C 2.108 179.692 177.584 -0.000 0.000 1.192 76 A CA 0.555 52.592 52.037 -0.000 0.000 0.851 76 A CB 0.025 19.024 19.000 -0.001 0.000 0.881 76 A HN 0.268 nan 8.150 nan 0.000 0.494 77 A N 1.916 124.736 122.820 -0.000 0.000 1.948 77 A HA -0.237 4.084 4.320 0.000 0.000 0.220 77 A C 2.062 179.646 177.584 -0.000 0.000 1.177 77 A CA 1.955 53.992 52.037 0.000 0.000 0.636 77 A CB -0.510 18.490 19.000 0.000 0.000 0.815 77 A HN 0.691 nan 8.150 nan 0.000 0.449 78 K N -0.286 120.114 120.400 -0.000 0.000 2.283 78 K HA 0.246 4.566 4.320 0.000 0.000 0.202 78 K C 0.941 177.541 176.600 -0.000 0.000 1.048 78 K CA 0.684 56.971 56.287 -0.000 0.000 0.948 78 K CB -0.681 31.819 32.500 -0.000 0.000 0.742 78 K HN 0.335 nan 8.250 nan 0.000 0.458 79 A N 1.273 124.093 122.820 -0.000 0.000 2.498 79 A HA 0.240 4.560 4.320 0.000 0.000 0.239 79 A C 0.763 178.347 177.584 -0.000 0.000 1.068 79 A CA -0.320 51.717 52.037 -0.000 0.000 0.766 79 A CB 0.811 19.811 19.000 -0.000 0.000 1.003 79 A HN 0.120 nan 8.150 nan 0.000 0.497 80 V N 1.510 121.424 119.914 -0.000 0.000 3.411 80 V HA 0.115 4.235 4.120 0.000 0.000 0.287 80 V C 0.796 176.890 176.094 -0.000 0.000 1.543 80 V CA 1.133 63.433 62.300 -0.000 0.000 1.028 80 V CB 0.118 31.941 31.823 -0.000 0.000 0.840 80 V HN 1.139 nan 8.190 nan 0.000 0.435 81 T N -3.698 110.856 114.554 -0.000 0.000 2.916 81 T HA 0.430 4.780 4.350 0.000 0.000 0.292 81 T C 0.700 175.399 174.700 -0.000 0.000 1.064 81 T CA -0.203 61.897 62.100 -0.000 0.000 1.011 81 T CB 2.639 71.507 68.868 -0.000 0.000 1.152 81 T HN 0.101 nan 8.240 nan 0.000 0.510 82 E N -0.053 120.147 120.200 -0.000 0.000 2.077 82 E HA -0.198 4.152 4.350 0.000 0.000 0.193 82 E C 1.905 178.505 176.600 -0.000 0.000 0.989 82 E CA 1.220 57.620 56.400 -0.000 0.000 0.800 82 E CB 0.059 29.759 29.700 -0.000 0.000 0.746 82 E HN 0.579 nan 8.360 nan 0.000 0.452 83 Q N 0.402 120.201 119.800 -0.000 0.000 2.016 83 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 83 Q C 2.074 178.074 176.000 -0.001 0.000 0.978 83 Q CA 1.409 57.211 55.803 -0.001 0.000 0.833 83 Q CB -0.256 28.482 28.738 -0.000 0.000 0.895 83 Q HN 0.412 nan 8.270 nan 0.000 0.427 84 E N 0.628 120.828 120.200 -0.000 0.000 2.038 84 E HA -0.209 4.141 4.350 0.000 0.000 0.195 84 E C 2.054 178.653 176.600 -0.001 0.000 1.000 84 E CA 1.056 57.456 56.400 -0.001 0.000 0.803 84 E CB -0.204 29.496 29.700 -0.000 0.000 0.750 84 E HN 0.088 nan 8.360 nan 0.000 0.448 85 L N 0.895 122.118 121.223 -0.001 0.000 2.012 85 L HA -0.180 4.160 4.340 0.000 0.000 0.210 85 L C 2.216 179.085 176.870 -0.001 0.000 1.073 85 L CA 2.037 56.877 54.840 -0.001 0.000 0.748 85 L CB -0.816 41.242 42.059 -0.001 0.000 0.891 85 L HN 0.038 nan 8.230 nan 0.000 0.431 86 T N -1.491 113.062 114.554 -0.001 0.000 2.867 86 T HA -0.139 4.211 4.350 0.000 0.000 0.268 86 T C 2.085 176.784 174.700 -0.001 0.000 1.057 86 T CA 1.363 63.463 62.100 -0.001 0.000 1.136 86 T CB -0.206 68.662 68.868 -0.001 0.000 0.874 86 T HN 0.476 nan 8.240 nan 0.000 0.466 87 S N 0.648 116.347 115.700 -0.001 0.000 2.355 87 S HA 0.023 4.493 4.470 0.000 0.000 0.222 87 S C 1.982 176.582 174.600 -0.001 0.000 1.031 87 S CA 0.843 59.042 58.200 -0.001 0.000 0.993 87 S CB -0.437 62.762 63.200 -0.001 0.000 0.859 87 S HN 0.459 nan 8.310 nan 0.000 0.453 88 L N 1.053 122.275 121.223 -0.001 0.000 2.017 88 L HA -0.032 4.308 4.340 0.000 0.000 0.208 88 L C 2.253 179.122 176.870 -0.001 0.000 1.073 88 L CA 1.366 56.206 54.840 -0.001 0.000 0.745 88 L CB -0.302 41.756 42.059 -0.001 0.000 0.894 88 L HN 0.377 nan 8.230 nan 0.000 0.432 89 L N -0.794 120.428 121.223 -0.001 0.000 2.017 89 L HA -0.274 4.066 4.340 0.000 0.000 0.208 89 L C 2.652 179.520 176.870 -0.002 0.000 1.073 89 L CA 1.495 56.334 54.840 -0.002 0.000 0.745 89 L CB -0.661 41.397 42.059 -0.002 0.000 0.894 89 L HN 0.383 nan 8.230 nan 0.000 0.432 90 Q N -0.066 119.733 119.800 -0.002 0.000 2.077 90 Q HA -0.221 4.119 4.340 0.000 0.000 0.206 90 Q C 2.272 178.271 176.000 -0.002 0.000 0.989 90 Q CA 2.212 58.014 55.803 -0.002 0.000 0.853 90 Q CB -0.191 28.546 28.738 -0.002 0.000 0.907 90 Q HN 0.587 nan 8.270 nan 0.000 0.418 91 S N -0.352 115.347 115.700 -0.002 0.000 2.607 91 S HA 0.046 4.517 4.470 0.000 0.000 0.224 91 S C 0.668 175.267 174.600 -0.002 0.000 0.969 91 S CA -0.112 58.087 58.200 -0.002 0.000 0.927 91 S CB -0.173 63.026 63.200 -0.001 0.000 0.772 91 S HN 0.164 nan 8.310 nan 0.000 0.533 92 L N 2.327 123.549 121.223 -0.002 0.000 2.410 92 L HA 0.319 4.659 4.340 0.000 0.000 0.273 92 L C -0.203 176.665 176.870 -0.002 0.000 1.152 92 L CA 0.074 54.912 54.840 -0.002 0.000 0.855 92 L CB 0.898 42.956 42.059 -0.002 0.000 1.129 92 L HN 0.182 nan 8.230 nan 0.000 0.463 93 T N 4.952 119.504 114.554 -0.002 0.000 2.879 93 T HA 0.573 4.923 4.350 0.000 0.000 0.290 93 T C -0.472 174.227 174.700 -0.003 0.000 0.993 93 T CA -0.491 61.608 62.100 -0.003 0.000 0.975 93 T CB 1.369 70.235 68.868 -0.003 0.000 0.981 93 T HN 0.283 nan 8.240 nan 0.000 0.439 94 L N 2.654 123.875 121.223 -0.003 0.000 2.362 94 L HA 0.631 4.972 4.340 0.000 0.000 0.275 94 L C 0.082 176.950 176.870 -0.003 0.000 0.998 94 L CA -1.048 53.791 54.840 -0.003 0.000 0.820 94 L CB 2.286 44.343 42.059 -0.003 0.000 1.270 94 L HN 0.405 nan 8.230 nan 0.000 0.415 95 R N 2.202 122.701 120.500 -0.003 0.000 2.265 95 R HA 0.656 4.996 4.340 0.000 0.000 0.319 95 R C -1.412 174.886 176.300 -0.003 0.000 1.006 95 R CA -0.379 55.719 56.100 -0.003 0.000 0.880 95 R CB 1.349 31.648 30.300 -0.002 0.000 1.077 95 R HN 0.469 nan 8.270 nan 0.000 0.454 96 V N 4.298 124.210 119.914 -0.003 0.000 2.531 96 V HA 0.278 4.398 4.120 0.000 0.000 0.301 96 V C -0.837 175.255 176.094 -0.003 0.000 1.034 96 V CA -0.903 61.395 62.300 -0.003 0.000 0.865 96 V CB 1.952 33.772 31.823 -0.004 0.000 0.995 96 V HN 0.784 nan 8.190 nan 0.000 0.424 97 D N 3.021 123.420 120.400 -0.002 0.000 2.168 97 D HA 0.639 5.279 4.640 0.000 0.000 0.246 97 D C -0.413 175.886 176.300 -0.001 0.000 1.050 97 D CA 0.040 54.039 54.000 -0.002 0.000 0.857 97 D CB 2.192 42.992 40.800 -0.001 0.000 1.169 97 D HN 0.517 nan 8.370 nan 0.000 0.453 98 V N -0.812 119.102 119.914 -0.001 0.000 2.789 98 V HA 0.887 5.007 4.120 0.000 0.000 0.311 98 V C -0.310 175.784 176.094 0.001 0.000 1.073 98 V CA -0.602 61.698 62.300 -0.000 0.000 0.921 98 V CB 1.885 33.706 31.823 -0.003 0.000 1.009 98 V HN 0.446 nan 8.190 nan 0.000 0.426 102 E N 1.322 121.528 120.200 0.009 0.000 2.481 102 E HA 0.261 4.611 4.350 0.000 0.000 0.198 102 E C 0.584 177.191 176.600 0.012 0.000 1.027 102 E CA -0.226 56.179 56.400 0.009 0.000 0.900 102 E CB 0.604 30.308 29.700 0.007 0.000 0.993 102 E HN 0.272 nan 8.360 nan 0.000 0.482 103 L N 0.000 121.232 121.223 0.015 0.000 2.949 103 L HA 0.000 4.340 4.340 0.000 0.000 0.249 103 L CA 0.000 54.852 54.840 0.020 0.000 0.813 103 L CB 0.000 42.074 42.059 0.025 0.000 0.961 103 L HN 0.000 nan 8.230 nan 0.000 0.502