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 2cu6_1_A DATA FIRST_RESID 6 DATA SEQUENCE PLEAQAWALL EAVYDPELGL DVVNLGLIYD LVVEPPRAYV RXTLTTPGCP DATA SEQUENCE LHDSLGEAVR QALSRLPGVE EVEVEVTFEP PWTLARLSEK A 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.316 177.300 0.027 0.000 1.155 6 P CA 0.000 63.118 63.100 0.031 0.000 0.800 6 P CB 0.000 31.712 31.700 0.020 0.000 0.726 7 L N 0.413 121.644 121.223 0.014 0.000 2.217 7 L HA -0.012 4.328 4.340 -0.000 0.000 0.211 7 L C 2.583 179.444 176.870 -0.016 0.000 1.107 7 L CA 1.411 56.249 54.840 -0.004 0.000 0.783 7 L CB -0.165 41.884 42.059 -0.016 0.000 0.919 7 L HN 0.207 nan 8.230 nan 0.000 0.442 8 E N 0.875 121.078 120.200 0.006 0.000 2.051 8 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 8 E C 2.178 178.829 176.600 0.085 0.000 0.991 8 E CA 1.680 58.083 56.400 0.005 0.000 0.799 8 E CB -0.073 29.675 29.700 0.081 0.000 0.748 8 E HN 0.367 nan 8.360 nan 0.000 0.449 9 A N 0.237 123.146 122.820 0.147 0.000 1.930 9 A HA -0.198 4.121 4.320 -0.000 0.000 0.217 9 A C 2.193 179.866 177.584 0.150 0.000 1.175 9 A CA 1.641 53.802 52.037 0.207 0.000 0.627 9 A CB -0.564 18.516 19.000 0.133 0.000 0.815 9 A HN 0.381 nan 8.150 nan 0.000 0.443 10 Q N -0.619 119.223 119.800 0.070 0.000 2.119 10 Q HA -0.081 4.259 4.340 -0.000 0.000 0.201 10 Q C 2.211 178.218 176.000 0.011 0.000 0.972 10 Q CA 1.220 57.047 55.803 0.040 0.000 0.847 10 Q CB -0.292 28.455 28.738 0.015 0.000 0.903 10 Q HN 0.620 nan 8.270 nan 0.000 0.433 11 A N 0.110 122.897 122.820 -0.056 0.000 1.877 11 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 11 A C 1.648 179.136 177.584 -0.160 0.000 1.186 11 A CA 1.349 53.284 52.037 -0.171 0.000 0.620 11 A CB -1.251 17.554 19.000 -0.325 0.000 0.822 11 A HN 0.649 nan 8.150 nan 0.000 0.443 12 W N -0.388 120.906 121.300 -0.011 0.000 2.338 12 W HA -0.099 4.562 4.660 0.001 0.000 0.304 12 W C 2.789 179.295 176.519 -0.021 0.000 1.212 12 W CA 1.174 58.509 57.345 -0.016 0.000 1.264 12 W CB -0.089 29.367 29.460 -0.007 0.000 1.142 12 W HN 0.417 nan 8.180 nan 0.000 0.512 13 A N 0.084 123.035 122.820 0.219 0.000 1.902 13 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 13 A C 1.904 179.533 177.584 0.075 0.000 1.181 13 A CA 1.421 53.532 52.037 0.125 0.000 0.623 13 A CB -1.010 18.043 19.000 0.089 0.000 0.818 13 A HN 0.294 nan 8.150 nan 0.000 0.443 14 L N -1.072 120.177 121.223 0.042 0.000 2.017 14 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 14 L C 2.401 179.271 176.870 -0.000 0.000 1.073 14 L CA 0.767 55.612 54.840 0.009 0.000 0.745 14 L CB -0.488 41.557 42.059 -0.023 0.000 0.894 14 L HN 0.279 nan 8.230 nan 0.000 0.432 15 L N -0.227 120.995 121.223 -0.001 0.000 2.131 15 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 15 L C 2.361 179.226 176.870 -0.008 0.000 1.092 15 L CA 1.584 56.418 54.840 -0.009 0.000 0.759 15 L CB -0.840 41.224 42.059 0.007 0.000 0.903 15 L HN 0.267 nan 8.230 nan 0.000 0.435 16 E N -1.062 119.160 120.200 0.036 0.000 2.409 16 E HA -0.096 4.253 4.350 -0.000 0.000 0.198 16 E C 1.773 178.300 176.600 -0.121 0.000 1.024 16 E CA 0.728 57.110 56.400 -0.030 0.000 0.861 16 E CB -0.029 29.691 29.700 0.033 0.000 0.788 16 E HN 0.475 nan 8.360 nan 0.000 0.521 17 A N 0.459 123.247 122.820 -0.053 0.000 2.348 17 A HA 0.140 4.460 4.320 -0.000 0.000 0.224 17 A C 0.614 178.212 177.584 0.023 0.000 1.227 17 A CA -0.193 51.861 52.037 0.028 0.000 0.885 17 A CB 0.683 19.733 19.000 0.083 0.000 0.933 17 A HN -0.005 nan 8.150 nan 0.000 0.506 18 V N 1.153 121.007 119.914 -0.100 0.000 2.385 18 V HA 0.251 4.371 4.120 -0.000 0.000 0.269 18 V C -0.778 175.210 176.094 -0.177 0.000 1.043 18 V CA -0.222 62.043 62.300 -0.058 0.000 0.906 18 V CB -0.144 31.638 31.823 -0.067 0.000 0.995 18 V HN 0.420 nan 8.190 nan 0.000 0.467 19 Y N 2.311 122.600 120.300 -0.018 0.000 2.361 19 Y HA 0.421 4.971 4.550 -0.000 0.000 0.332 19 Y C 0.390 176.268 175.900 -0.036 0.000 1.101 19 Y CA -0.668 57.419 58.100 -0.021 0.000 1.137 19 Y CB 1.414 39.867 38.460 -0.013 0.000 1.207 19 Y HN 0.568 nan 8.280 nan 0.000 0.463 20 D N 4.205 124.656 120.400 0.084 0.000 2.274 20 D HA 0.239 4.879 4.640 -0.000 0.000 0.239 20 D C -2.067 174.266 176.300 0.054 0.000 1.104 20 D CA -2.459 51.550 54.000 0.016 0.000 0.840 20 D CB 1.865 42.625 40.800 -0.066 0.000 1.100 20 D HN 0.217 nan 8.370 nan 0.000 0.477 21 P HA -0.126 nan 4.420 nan 0.000 0.215 21 P C 0.913 178.224 177.300 0.019 0.000 1.157 21 P CA 1.167 64.282 63.100 0.025 0.000 0.868 21 P CB 0.332 32.038 31.700 0.009 0.000 0.788 22 E N -0.920 119.283 120.200 0.004 0.000 2.118 22 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 22 E C 1.507 178.121 176.600 0.023 0.000 0.992 22 E CA 0.927 57.331 56.400 0.007 0.000 0.804 22 E CB -0.326 29.370 29.700 -0.006 0.000 0.741 22 E HN 0.178 nan 8.360 nan 0.000 0.458 23 L N -1.176 120.062 121.223 0.025 0.000 2.556 23 L HA 0.181 4.521 4.340 -0.000 0.000 0.226 23 L C 1.455 178.372 176.870 0.077 0.000 1.089 23 L CA 0.940 55.812 54.840 0.054 0.000 0.864 23 L CB -0.464 41.627 42.059 0.054 0.000 1.067 23 L HN 0.254 nan 8.230 nan 0.000 0.477 24 G N 1.054 109.908 108.800 0.089 0.000 2.198 24 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 24 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 24 G C -0.144 174.896 174.900 0.234 0.000 1.025 24 G CA 0.391 45.565 45.100 0.123 0.000 0.769 24 G HN 0.235 nan 8.290 nan 0.000 0.507 25 L N -0.149 121.218 121.223 0.239 0.000 2.327 25 L HA 0.644 4.984 4.340 -0.000 0.000 0.258 25 L C 0.150 176.999 176.870 -0.034 0.000 1.024 25 L CA -0.650 54.309 54.840 0.198 0.000 0.825 25 L CB 1.701 43.820 42.059 0.100 0.000 1.386 25 L HN 0.342 nan 8.230 nan 0.000 0.417 26 D N -0.910 119.247 120.400 -0.405 0.000 2.339 26 D HA 0.256 4.896 4.640 -0.000 0.000 0.245 26 D C 1.140 177.295 176.300 -0.242 0.000 1.115 26 D CA -0.439 53.189 54.000 -0.620 0.000 0.917 26 D CB 1.050 41.387 40.800 -0.772 0.000 1.192 26 D HN 0.386 nan 8.370 nan 0.000 0.428 27 V N 0.136 119.932 119.914 -0.196 0.000 2.568 27 V HA -0.213 3.907 4.120 -0.000 0.000 0.253 27 V C 1.555 177.632 176.094 -0.029 0.000 1.072 27 V CA 1.343 63.575 62.300 -0.114 0.000 1.084 27 V CB -0.835 30.919 31.823 -0.115 0.000 0.676 27 V HN 0.562 nan 8.190 nan 0.000 0.469 28 V N 1.164 121.077 119.914 -0.002 0.000 2.302 28 V HA -0.121 3.998 4.120 -0.000 0.000 0.243 28 V C 2.571 178.686 176.094 0.034 0.000 1.036 28 V CA 2.279 64.627 62.300 0.080 0.000 1.020 28 V CB -0.985 30.910 31.823 0.120 0.000 0.657 28 V HN 0.554 nan 8.190 nan 0.000 0.453 29 N N 0.071 118.769 118.700 -0.003 0.000 2.453 29 N HA -0.014 4.726 4.740 -0.000 0.000 0.183 29 N C 1.627 177.184 175.510 0.078 0.000 1.041 29 N CA 0.905 53.965 53.050 0.017 0.000 0.900 29 N CB -0.019 38.469 38.487 0.001 0.000 0.961 29 N HN 0.406 nan 8.380 nan 0.000 0.443 30 L N -0.275 121.002 121.223 0.089 0.000 2.418 30 L HA 0.064 4.404 4.340 -0.000 0.000 0.218 30 L C 1.142 178.240 176.870 0.380 0.000 1.125 30 L CA 0.322 55.280 54.840 0.197 0.000 0.835 30 L CB -0.161 41.928 42.059 0.050 0.000 0.953 30 L HN 0.186 nan 8.230 nan 0.000 0.454 31 G N -0.129 108.828 108.800 0.262 0.000 2.137 31 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.237 31 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.237 31 G C 0.679 175.810 174.900 0.384 0.000 1.002 31 G CA 0.235 45.541 45.100 0.345 0.000 0.702 31 G HN 0.310 nan 8.290 nan 0.000 0.515 32 L N -0.216 121.077 121.223 0.116 0.000 2.418 32 L HA 0.237 4.577 4.340 -0.000 0.000 0.218 32 L C 1.006 177.754 176.870 -0.203 0.000 1.125 32 L CA 0.164 54.915 54.840 -0.149 0.000 0.835 32 L CB -0.095 41.785 42.059 -0.297 0.000 0.953 32 L HN 0.194 nan 8.230 nan 0.000 0.454 33 I N -0.082 120.510 120.570 0.036 0.000 2.322 33 I HA 0.000 4.170 4.170 -0.000 0.000 0.292 33 I C 0.669 176.972 176.117 0.309 0.000 1.060 33 I CA 0.006 61.362 61.300 0.093 0.000 1.309 33 I CB 0.526 38.670 38.000 0.240 0.000 1.415 33 I HN 0.056 nan 8.210 nan 0.000 0.492 34 Y N 2.644 122.989 120.300 0.076 0.000 2.476 34 Y HA 0.150 4.699 4.550 -0.000 0.000 0.283 34 Y C 0.889 176.851 175.900 0.104 0.000 1.109 34 Y CA -0.088 58.066 58.100 0.089 0.000 1.246 34 Y CB 0.206 38.700 38.460 0.057 0.000 1.068 34 Y HN 0.490 nan 8.280 nan 0.000 0.552 35 D N -1.014 119.525 120.400 0.232 0.000 2.717 35 D HA 0.405 5.045 4.640 -0.000 0.000 0.223 35 D C -2.161 174.175 176.300 0.061 0.000 1.240 35 D CA -0.432 53.682 54.000 0.190 0.000 0.801 35 D CB 1.894 42.846 40.800 0.252 0.000 1.556 35 D HN -0.119 nan 8.370 nan 0.000 0.462 36 L N 3.058 124.323 121.223 0.070 0.000 2.516 36 L HA 0.682 5.022 4.340 -0.000 0.000 0.267 36 L C -1.964 174.908 176.870 0.003 0.000 0.957 36 L CA -0.477 54.306 54.840 -0.095 0.000 0.860 36 L CB 1.833 43.642 42.059 -0.416 0.000 1.265 36 L HN 0.246 nan 8.230 nan 0.000 0.403 37 V N 5.629 125.575 119.914 0.054 0.000 2.482 37 V HA 0.557 4.677 4.120 -0.000 0.000 0.295 37 V C -0.783 175.324 176.094 0.021 0.000 1.026 37 V CA -0.627 61.713 62.300 0.068 0.000 0.856 37 V CB 2.050 33.950 31.823 0.129 0.000 1.001 37 V HN 0.464 nan 8.190 nan 0.000 0.424 38 V N 4.648 124.551 119.914 -0.018 0.000 2.326 38 V HA 0.500 4.620 4.120 -0.000 0.000 0.281 38 V C -0.153 175.935 176.094 -0.011 0.000 1.015 38 V CA -0.379 61.903 62.300 -0.029 0.000 0.823 38 V CB 1.358 33.142 31.823 -0.066 0.000 1.009 38 V HN 0.964 nan 8.190 nan 0.000 0.436 39 E N 5.571 125.769 120.200 -0.004 0.000 2.731 39 E HA 0.313 4.663 4.350 -0.000 0.000 0.248 39 E C -2.749 173.848 176.600 -0.005 0.000 1.084 39 E CA -1.836 54.562 56.400 -0.003 0.000 0.776 39 E CB 1.924 31.623 29.700 -0.002 0.000 1.404 39 E HN 0.453 nan 8.360 nan 0.000 0.395 40 P HA -0.114 nan 4.420 nan 0.000 0.263 40 P C -1.817 175.480 177.300 -0.006 0.000 1.162 40 P CA -0.368 62.728 63.100 -0.007 0.000 0.758 40 P CB 0.207 31.903 31.700 -0.007 0.000 0.773 41 P HA 0.080 nan 4.420 nan 0.000 0.255 41 P C -0.215 177.082 177.300 -0.005 0.000 1.357 41 P CA 0.585 63.681 63.100 -0.006 0.000 0.839 41 P CB 0.599 32.296 31.700 -0.005 0.000 1.356 42 R N 0.489 120.988 120.500 -0.002 0.000 2.778 42 R HA 0.784 5.123 4.340 -0.000 0.000 0.277 42 R C -0.484 175.820 176.300 0.008 0.000 0.977 42 R CA -0.791 55.312 56.100 0.005 0.000 0.950 42 R CB 2.385 32.691 30.300 0.010 0.000 1.165 42 R HN -0.022 nan 8.270 nan 0.000 0.474 43 A N 1.850 124.680 122.820 0.017 0.000 2.398 43 A HA 0.550 4.870 4.320 -0.000 0.000 0.301 43 A C -1.901 175.720 177.584 0.063 0.000 1.041 43 A CA -0.645 51.398 52.037 0.010 0.000 0.711 43 A CB 1.459 20.436 19.000 -0.039 0.000 1.240 43 A HN 0.714 nan 8.150 nan 0.000 0.420 44 Y N 1.826 122.084 120.300 -0.071 0.000 2.425 44 Y HA 0.680 5.230 4.550 -0.000 0.000 0.344 44 Y C -1.307 174.546 175.900 -0.079 0.000 0.969 44 Y CA -0.985 57.078 58.100 -0.062 0.000 1.052 44 Y CB 1.980 40.415 38.460 -0.041 0.000 1.215 44 Y HN 0.929 nan 8.280 nan 0.000 0.451 45 V N 7.627 127.059 119.914 -0.803 0.000 2.733 45 V HA 0.633 4.753 4.120 -0.000 0.000 0.306 45 V C -1.379 174.229 176.094 -0.810 0.000 1.084 45 V CA -0.586 61.313 62.300 -0.669 0.000 0.905 45 V CB 1.772 33.375 31.823 -0.367 0.000 1.010 45 V HN 1.015 nan 8.190 nan 0.000 0.424 49 L N 1.287 122.367 121.223 -0.238 0.000 2.301 49 L HA 0.525 4.865 4.340 -0.000 0.000 0.264 49 L C 1.903 178.657 176.870 -0.193 0.000 1.016 49 L CA -0.688 54.047 54.840 -0.175 0.000 0.821 49 L CB 2.036 44.107 42.059 0.020 0.000 1.346 49 L HN 0.998 nan 8.230 nan 0.000 0.429 50 T N -3.993 110.349 114.554 -0.352 0.000 3.085 50 T HA -0.000 4.350 4.350 -0.000 0.000 0.263 50 T C 0.609 175.332 174.700 0.038 0.000 1.127 50 T CA 0.669 62.514 62.100 -0.425 0.000 1.103 50 T CB -0.465 68.057 68.868 -0.577 0.000 0.921 50 T HN 0.728 nan 8.240 nan 0.000 0.510 51 T N -0.041 114.550 114.554 0.062 0.000 2.900 51 T HA 0.648 4.998 4.350 -0.000 0.000 0.295 51 T C -3.232 171.488 174.700 0.033 0.000 1.044 51 T CA -2.003 60.142 62.100 0.075 0.000 0.995 51 T CB 2.200 71.089 68.868 0.034 0.000 1.072 51 T HN -0.058 nan 8.240 nan 0.000 0.473 52 P HA 0.511 nan 4.420 nan 0.000 0.272 52 P C 0.501 177.574 177.300 -0.379 0.000 1.230 52 P CA 0.492 63.339 63.100 -0.421 0.000 0.788 52 P CB 0.145 31.669 31.700 -0.293 0.000 0.949 53 G N 0.266 108.684 108.800 -0.638 0.000 2.675 53 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 53 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 53 G C -0.861 174.065 174.900 0.044 0.000 1.215 53 G CA -0.850 44.109 45.100 -0.235 0.000 0.777 53 G HN 0.716 nan 8.290 nan 0.000 0.638 54 C N 4.020 123.381 119.300 0.101 0.000 2.347 54 C HA 0.702 5.162 4.460 -0.000 0.000 0.353 54 C C -0.356 174.675 174.990 0.069 0.000 1.273 54 C CA -0.610 58.497 59.018 0.150 0.000 1.861 54 C CB 0.450 28.261 27.740 0.118 0.000 2.420 54 C HN 0.826 nan 8.230 nan 0.000 0.542 55 P HA 0.123 nan 4.420 nan 0.000 0.276 55 P C 0.812 178.113 177.300 0.001 0.000 1.252 55 P CA -0.420 62.702 63.100 0.035 0.000 0.802 55 P CB 0.689 32.418 31.700 0.047 0.000 1.035 56 L N 0.278 121.489 121.223 -0.020 0.000 2.083 56 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 56 L C 0.709 177.427 176.870 -0.254 0.000 1.083 56 L CA 1.939 56.706 54.840 -0.123 0.000 0.752 56 L CB -0.929 41.066 42.059 -0.106 0.000 0.899 56 L HN 0.438 nan 8.230 nan 0.000 0.433 57 H N -0.207 118.863 119.070 0.001 0.000 2.800 57 H HA 0.134 4.690 4.556 -0.000 0.000 0.322 57 H C -0.842 174.480 175.328 -0.010 0.000 0.979 57 H CA -0.741 55.304 56.048 -0.005 0.000 1.277 57 H CB 1.417 31.175 29.762 -0.007 0.000 1.484 57 H HN -0.048 nan 8.280 nan 0.000 0.512 58 D N 2.370 122.820 120.400 0.082 0.000 2.608 58 D HA 0.044 4.684 4.640 -0.000 0.000 0.224 58 D C 0.675 176.989 176.300 0.023 0.000 1.123 58 D CA 0.192 54.211 54.000 0.032 0.000 1.030 58 D CB 0.294 41.091 40.800 -0.005 0.000 1.093 58 D HN 0.302 nan 8.370 nan 0.000 0.497 59 S N 1.452 117.171 115.700 0.032 0.000 2.382 59 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 59 S C 1.628 176.215 174.600 -0.021 0.000 1.027 59 S CA 0.350 58.552 58.200 0.004 0.000 0.991 59 S CB -0.037 63.161 63.200 -0.003 0.000 0.823 59 S HN 0.474 nan 8.310 nan 0.000 0.469 60 L N 1.924 123.126 121.223 -0.034 0.000 2.056 60 L HA 0.079 4.419 4.340 -0.000 0.000 0.207 60 L C 2.334 179.160 176.870 -0.074 0.000 1.078 60 L CA 1.863 56.668 54.840 -0.058 0.000 0.749 60 L CB -1.368 40.642 42.059 -0.082 0.000 0.901 60 L HN 0.316 nan 8.230 nan 0.000 0.433 61 G N -1.288 107.465 108.800 -0.079 0.000 2.422 61 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.218 61 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.218 61 G C 1.491 176.347 174.900 -0.073 0.000 1.146 61 G CA 0.937 45.981 45.100 -0.094 0.000 0.769 61 G HN 0.450 nan 8.290 nan 0.000 0.547 62 E N 1.060 121.231 120.200 -0.047 0.000 2.110 62 E HA 0.046 4.396 4.350 -0.000 0.000 0.193 62 E C 2.629 179.205 176.600 -0.041 0.000 0.988 62 E CA 1.449 57.827 56.400 -0.036 0.000 0.804 62 E CB -0.557 29.132 29.700 -0.017 0.000 0.745 62 E HN 0.283 nan 8.360 nan 0.000 0.458 63 A N -0.034 122.761 122.820 -0.041 0.000 1.930 63 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 63 A C 2.469 180.022 177.584 -0.051 0.000 1.175 63 A CA 1.431 53.446 52.037 -0.037 0.000 0.627 63 A CB -0.592 18.391 19.000 -0.027 0.000 0.815 63 A HN 0.205 nan 8.150 nan 0.000 0.443 64 V N 0.125 119.996 119.914 -0.071 0.000 2.358 64 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 64 V C 2.739 178.778 176.094 -0.092 0.000 1.047 64 V CA 1.993 64.238 62.300 -0.092 0.000 1.035 64 V CB -0.741 31.009 31.823 -0.122 0.000 0.658 64 V HN 0.574 nan 8.190 nan 0.000 0.452 65 R N 0.121 120.572 120.500 -0.083 0.000 2.073 65 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 65 R C 2.269 178.534 176.300 -0.058 0.000 1.134 65 R CA 1.756 57.811 56.100 -0.074 0.000 0.952 65 R CB -0.487 29.776 30.300 -0.061 0.000 0.850 65 R HN 0.575 nan 8.270 nan 0.000 0.433 66 Q N -0.242 119.530 119.800 -0.047 0.000 2.096 66 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 66 Q C 2.092 178.070 176.000 -0.037 0.000 0.982 66 Q CA 1.679 57.461 55.803 -0.036 0.000 0.850 66 Q CB -0.248 28.474 28.738 -0.027 0.000 0.901 66 Q HN 0.393 nan 8.270 nan 0.000 0.422 67 A N 1.277 124.071 122.820 -0.044 0.000 1.883 67 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 67 A C 2.191 179.742 177.584 -0.055 0.000 1.186 67 A CA 1.217 53.228 52.037 -0.043 0.000 0.624 67 A CB -0.782 18.188 19.000 -0.049 0.000 0.822 67 A HN 0.295 nan 8.150 nan 0.000 0.444 68 L N 0.576 121.754 121.223 -0.075 0.000 2.201 68 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 68 L C 2.819 179.653 176.870 -0.060 0.000 1.105 68 L CA 1.392 56.181 54.840 -0.085 0.000 0.775 68 L CB -0.497 41.496 42.059 -0.109 0.000 0.913 68 L HN 0.615 nan 8.230 nan 0.000 0.440 69 S N -0.663 115.008 115.700 -0.048 0.000 2.507 69 S HA -0.087 4.383 4.470 -0.000 0.000 0.235 69 S C 1.941 176.524 174.600 -0.029 0.000 0.988 69 S CA 0.280 58.459 58.200 -0.035 0.000 0.944 69 S CB -0.217 62.965 63.200 -0.030 0.000 0.762 69 S HN 0.321 nan 8.310 nan 0.000 0.526 70 R N 0.870 121.352 120.500 -0.029 0.000 2.280 70 R HA 0.300 4.639 4.340 -0.000 0.000 0.207 70 R C 0.504 176.792 176.300 -0.021 0.000 1.043 70 R CA 0.026 56.113 56.100 -0.021 0.000 1.006 70 R CB -1.009 29.280 30.300 -0.018 0.000 0.885 70 R HN 0.482 nan 8.270 nan 0.000 0.467 71 L N 2.701 123.907 121.223 -0.029 0.000 2.426 71 L HA 0.143 4.483 4.340 -0.000 0.000 0.271 71 L C -1.942 174.916 176.870 -0.020 0.000 1.169 71 L CA -1.758 53.066 54.840 -0.027 0.000 0.836 71 L CB 0.161 42.196 42.059 -0.040 0.000 1.112 71 L HN -0.206 nan 8.230 nan 0.000 0.465 72 P HA 0.113 nan 4.420 nan 0.000 0.271 72 P C 0.663 177.956 177.300 -0.011 0.000 1.216 72 P CA 0.301 63.395 63.100 -0.011 0.000 0.771 72 P CB 0.966 32.662 31.700 -0.007 0.000 0.864 73 G N 1.562 110.356 108.800 -0.010 0.000 2.184 73 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.264 73 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.264 73 G C 0.047 174.940 174.900 -0.011 0.000 0.975 73 G CA -0.111 44.983 45.100 -0.009 0.000 0.642 73 G HN 0.517 nan 8.290 nan 0.000 0.536 74 V N 1.617 121.522 119.914 -0.015 0.000 2.304 74 V HA 0.289 4.409 4.120 -0.000 0.000 0.262 74 V C 1.149 177.235 176.094 -0.014 0.000 1.061 74 V CA 0.045 62.335 62.300 -0.016 0.000 0.872 74 V CB 1.152 32.959 31.823 -0.025 0.000 1.077 74 V HN 0.423 nan 8.190 nan 0.000 0.480 75 E N 3.205 123.399 120.200 -0.010 0.000 2.447 75 E HA 0.052 4.402 4.350 -0.000 0.000 0.195 75 E C 0.599 177.194 176.600 -0.008 0.000 1.028 75 E CA 0.165 56.559 56.400 -0.009 0.000 0.876 75 E CB 1.060 30.756 29.700 -0.007 0.000 0.885 75 E HN 0.789 nan 8.360 nan 0.000 0.500 76 E N 0.893 121.089 120.200 -0.007 0.000 2.260 76 E HA 0.318 4.668 4.350 -0.000 0.000 0.266 76 E C -1.594 175.004 176.600 -0.003 0.000 0.887 76 E CA -0.430 55.968 56.400 -0.003 0.000 0.777 76 E CB 1.999 31.700 29.700 0.002 0.000 1.205 76 E HN -0.222 nan 8.360 nan 0.000 0.414 77 V N 4.545 124.453 119.914 -0.010 0.000 2.376 77 V HA 0.270 4.390 4.120 -0.000 0.000 0.287 77 V C -0.382 175.703 176.094 -0.015 0.000 1.015 77 V CA -0.705 61.583 62.300 -0.019 0.000 0.834 77 V CB 1.443 33.240 31.823 -0.042 0.000 1.001 77 V HN 0.728 nan 8.190 nan 0.000 0.428 78 E N 4.300 124.506 120.200 0.010 0.000 2.115 78 E HA 0.516 4.866 4.350 -0.000 0.000 0.282 78 E C -1.429 175.123 176.600 -0.080 0.000 0.987 78 E CA -0.412 56.001 56.400 0.022 0.000 0.797 78 E CB 1.682 31.469 29.700 0.145 0.000 1.086 78 E HN 0.482 nan 8.360 nan 0.000 0.397 79 V N 5.531 125.382 119.914 -0.104 0.000 2.334 79 V HA 0.227 4.347 4.120 -0.000 0.000 0.281 79 V C -0.385 175.614 176.094 -0.159 0.000 1.016 79 V CA -0.734 61.458 62.300 -0.180 0.000 0.832 79 V CB 1.359 33.094 31.823 -0.146 0.000 0.999 79 V HN 0.653 nan 8.190 nan 0.000 0.439 80 E N 3.831 123.899 120.200 -0.220 0.000 2.133 80 E HA 0.429 4.779 4.350 -0.000 0.000 0.274 80 E C -0.803 175.687 176.600 -0.184 0.000 0.930 80 E CA -0.437 55.880 56.400 -0.137 0.000 0.770 80 E CB 2.347 32.020 29.700 -0.044 0.000 1.104 80 E HN 0.375 nan 8.360 nan 0.000 0.403 81 V N 3.067 122.869 119.914 -0.187 0.000 2.383 81 V HA 0.390 4.510 4.120 -0.000 0.000 0.275 81 V C 0.517 176.402 176.094 -0.348 0.000 1.036 81 V CA -0.274 61.851 62.300 -0.292 0.000 0.889 81 V CB 1.527 33.178 31.823 -0.287 0.000 0.985 81 V HN 0.622 nan 8.190 nan 0.000 0.459 82 T N 3.503 117.805 114.554 -0.420 0.000 2.901 82 T HA 0.643 4.993 4.350 -0.000 0.000 0.293 82 T C -0.535 173.854 174.700 -0.517 0.000 1.084 82 T CA -0.266 61.627 62.100 -0.344 0.000 1.008 82 T CB 1.307 70.152 68.868 -0.038 0.000 1.170 82 T HN 0.307 nan 8.240 nan 0.000 0.509 83 F N 0.969 120.985 119.950 0.109 0.000 2.698 83 F HA 0.458 4.985 4.527 -0.000 0.000 0.304 83 F C 0.742 176.647 175.800 0.175 0.000 1.108 83 F CA -0.523 57.559 58.000 0.137 0.000 1.263 83 F CB 0.644 39.697 39.000 0.090 0.000 1.013 83 F HN 0.443 nan 8.300 nan 0.000 0.532 84 E N 2.857 123.227 120.200 0.283 0.000 2.186 84 E HA 0.264 4.614 4.350 -0.000 0.000 0.255 84 E C -2.403 174.308 176.600 0.185 0.000 0.881 84 E CA -1.974 54.552 56.400 0.211 0.000 0.752 84 E CB 1.844 31.631 29.700 0.145 0.000 1.176 84 E HN -0.050 nan 8.360 nan 0.000 0.421 85 P HA 0.239 nan 4.420 nan 0.000 0.276 85 P C -2.672 174.802 177.300 0.291 0.000 1.252 85 P CA -1.742 61.424 63.100 0.109 0.000 0.802 85 P CB 0.409 32.089 31.700 -0.034 0.000 1.035 86 P HA 0.058 nan 4.420 nan 0.000 0.276 86 P C -0.666 176.846 177.300 0.353 0.000 1.230 86 P CA -0.207 63.090 63.100 0.328 0.000 0.776 86 P CB 0.565 32.393 31.700 0.213 0.000 0.888 87 W N 4.427 125.874 121.300 0.245 0.000 2.202 87 W HA 0.368 5.028 4.660 -0.000 0.000 0.332 87 W C -0.083 176.511 176.519 0.125 0.000 1.263 87 W CA 0.981 58.448 57.345 0.203 0.000 1.223 87 W CB 0.883 30.446 29.460 0.172 0.000 1.128 87 W HN 0.521 nan 8.180 nan 0.000 0.573 88 T N 2.126 116.189 114.554 -0.818 0.000 2.843 88 T HA 0.277 4.627 4.350 -0.000 0.000 0.302 88 T C 0.333 174.079 174.700 -1.591 0.000 1.232 88 T CA -0.877 60.692 62.100 -0.885 0.000 1.009 88 T CB 1.034 69.675 68.868 -0.379 0.000 1.254 88 T HN 0.502 nan 8.240 nan 0.000 0.504 89 L N 1.002 121.631 121.223 -0.990 0.000 2.447 89 L HA 0.048 4.388 4.340 -0.000 0.000 0.225 89 L C 2.942 179.586 176.870 -0.377 0.000 1.148 89 L CA 1.293 55.774 54.840 -0.598 0.000 0.808 89 L CB -0.690 41.247 42.059 -0.203 0.000 0.928 89 L HN 0.954 nan 8.230 nan 0.000 0.448 90 A N -0.027 122.571 122.820 -0.369 0.000 2.125 90 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 90 A C 2.255 179.726 177.584 -0.188 0.000 1.156 90 A CA 1.030 52.938 52.037 -0.216 0.000 0.671 90 A CB -0.386 18.508 19.000 -0.177 0.000 0.794 90 A HN 0.376 nan 8.150 nan 0.000 0.459 91 R N -1.172 119.157 120.500 -0.285 0.000 2.313 91 R HA 0.169 4.509 4.340 -0.000 0.000 0.199 91 R C -0.502 175.825 176.300 0.045 0.000 0.958 91 R CA -0.389 55.650 56.100 -0.102 0.000 1.047 91 R CB -0.198 30.055 30.300 -0.079 0.000 0.955 91 R HN 0.300 nan 8.270 nan 0.000 0.481 92 L N 1.286 122.524 121.223 0.025 0.000 2.483 92 L HA -0.021 4.319 4.340 -0.000 0.000 0.276 92 L C 0.914 177.811 176.870 0.044 0.000 1.213 92 L CA 0.551 55.445 54.840 0.090 0.000 0.843 92 L CB 0.855 42.961 42.059 0.078 0.000 1.107 92 L HN 0.095 nan 8.230 nan 0.000 0.487 93 S N 1.100 116.827 115.700 0.045 0.000 2.645 93 S HA 0.204 4.674 4.470 -0.000 0.000 0.266 93 S C 0.960 175.565 174.600 0.008 0.000 1.258 93 S CA -0.398 57.808 58.200 0.011 0.000 0.990 93 S CB 0.904 64.101 63.200 -0.004 0.000 0.967 93 S HN 0.582 nan 8.310 nan 0.000 0.556 94 E N 0.987 121.185 120.200 -0.005 0.000 2.058 94 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 94 E C 1.940 178.543 176.600 0.005 0.000 0.997 94 E CA 1.798 58.197 56.400 -0.003 0.000 0.801 94 E CB -0.336 29.358 29.700 -0.010 0.000 0.746 94 E HN 0.776 nan 8.360 nan 0.000 0.450 95 K N -0.005 120.397 120.400 0.003 0.000 2.074 95 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 95 K C 0.903 177.518 176.600 0.025 0.000 1.048 95 K CA 1.023 57.317 56.287 0.011 0.000 0.926 95 K CB -0.317 32.187 32.500 0.006 0.000 0.713 95 K HN 0.175 nan 8.250 nan 0.000 0.444 96 A N 0.000 122.839 122.820 0.031 0.000 2.254 96 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 96 A CA 0.000 52.067 52.037 0.050 0.000 0.836 96 A CB 0.000 19.040 19.000 0.067 0.000 0.831 96 A HN 0.000 nan 8.150 nan 0.000 0.486