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 2oee_1_B DATA FIRST_RESID 3 DATA SEQUENCE VNFYDVAYDL ENALRGSEEF TRLKNLYDEV NADESAKRXF ENFRDVQLRX DATA SEQUENCE XXXXXXXXXX XXXXXXQAQK TVALVQQHEK ISQLXEAEQR XSXLIGELNK DATA SEQUENCE IIXKPLEELY 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.121 176.094 0.046 0.000 1.182 3 V CA 0.000 62.318 62.300 0.030 0.000 1.235 3 V CB 0.000 31.831 31.823 0.014 0.000 1.184 4 N N 1.124 119.859 118.700 0.059 0.000 2.488 4 N HA 0.210 4.950 4.740 -0.001 0.000 0.274 4 N C 0.545 176.094 175.510 0.064 0.000 1.111 4 N CA -0.098 53.007 53.050 0.091 0.000 0.974 4 N CB 1.197 39.763 38.487 0.131 0.000 1.089 4 N HN 0.885 nan 8.380 nan 0.000 0.465 5 F N 4.835 124.703 119.950 -0.138 0.000 2.120 5 F HA -0.253 4.274 4.527 -0.001 0.000 0.300 5 F C 1.024 176.627 175.800 -0.329 0.000 1.095 5 F CA 1.690 59.526 58.000 -0.273 0.000 1.249 5 F CB -0.132 38.613 39.000 -0.426 0.000 0.995 5 F HN 0.618 nan 8.300 nan 0.000 0.480 6 Y N 0.291 120.649 120.300 0.096 0.000 2.200 6 Y HA -0.196 4.354 4.550 -0.001 0.000 0.290 6 Y C 2.433 178.273 175.900 -0.099 0.000 1.137 6 Y CA 1.266 59.320 58.100 -0.077 0.000 1.163 6 Y CB -1.146 37.358 38.460 0.072 0.000 0.988 6 Y HN 0.027 nan 8.280 nan 0.000 0.518 7 D N -0.133 120.381 120.400 0.189 0.000 2.116 7 D HA -0.176 4.464 4.640 -0.001 0.000 0.193 7 D C 2.325 178.652 176.300 0.044 0.000 0.998 7 D CA 1.746 55.849 54.000 0.172 0.000 0.836 7 D CB -0.509 40.358 40.800 0.113 0.000 0.951 7 D HN 0.190 nan 8.370 nan 0.000 0.449 8 V N 1.393 121.253 119.914 -0.090 0.000 2.358 8 V HA -0.189 3.930 4.120 -0.001 0.000 0.246 8 V C 2.565 178.523 176.094 -0.228 0.000 1.047 8 V CA 1.580 63.786 62.300 -0.157 0.000 1.035 8 V CB -0.837 30.857 31.823 -0.215 0.000 0.658 8 V HN 0.174 nan 8.190 nan 0.000 0.452 9 A N -0.607 121.983 122.820 -0.384 0.000 1.908 9 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 9 A C 2.055 179.454 177.584 -0.309 0.000 1.181 9 A CA 2.076 53.858 52.037 -0.424 0.000 0.627 9 A CB -0.766 17.913 19.000 -0.536 0.000 0.818 9 A HN 0.585 nan 8.150 nan 0.000 0.445 10 Y N 0.410 120.685 120.300 -0.041 0.000 2.314 10 Y HA -0.112 4.437 4.550 -0.001 0.000 0.293 10 Y C 2.097 177.969 175.900 -0.046 0.000 1.129 10 Y CA 0.979 59.062 58.100 -0.029 0.000 1.201 10 Y CB -0.418 38.038 38.460 -0.006 0.000 0.999 10 Y HN 0.298 nan 8.280 nan 0.000 0.541 11 D N -0.320 120.121 120.400 0.068 0.000 2.178 11 D HA -0.134 4.506 4.640 -0.001 0.000 0.202 11 D C 2.149 178.436 176.300 -0.022 0.000 0.974 11 D CA 0.812 54.821 54.000 0.015 0.000 0.841 11 D CB -0.314 40.482 40.800 -0.007 0.000 0.953 11 D HN 0.247 nan 8.370 nan 0.000 0.478 12 L N 1.127 122.314 121.223 -0.061 0.000 2.072 12 L HA -0.062 4.278 4.340 -0.001 0.000 0.205 12 L C 2.080 178.915 176.870 -0.059 0.000 1.079 12 L CA 1.609 56.405 54.840 -0.074 0.000 0.752 12 L CB -0.487 41.501 42.059 -0.118 0.000 0.906 12 L HN -0.042 nan 8.230 nan 0.000 0.436 13 E N -0.418 119.753 120.200 -0.047 0.000 2.085 13 E HA -0.285 4.065 4.350 -0.001 0.000 0.194 13 E C 1.894 178.460 176.600 -0.057 0.000 0.994 13 E CA 1.859 58.235 56.400 -0.039 0.000 0.801 13 E CB -0.201 29.514 29.700 0.025 0.000 0.743 13 E HN 0.703 nan 8.360 nan 0.000 0.453 14 N N -0.163 118.521 118.700 -0.026 0.000 2.120 14 N HA -0.175 4.564 4.740 -0.001 0.000 0.188 14 N C 1.926 177.407 175.510 -0.049 0.000 1.024 14 N CA 0.953 53.980 53.050 -0.038 0.000 0.852 14 N CB -0.175 38.304 38.487 -0.012 0.000 1.003 14 N HN 0.202 nan 8.380 nan 0.000 0.424 15 A N 1.195 123.992 122.820 -0.038 0.000 1.883 15 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 15 A C 2.132 179.696 177.584 -0.034 0.000 1.186 15 A CA 1.128 53.148 52.037 -0.029 0.000 0.624 15 A CB -0.768 18.216 19.000 -0.026 0.000 0.822 15 A HN 0.262 nan 8.150 nan 0.000 0.444 16 L N -0.215 120.975 121.223 -0.055 0.000 2.017 16 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 16 L C 2.487 179.269 176.870 -0.146 0.000 1.073 16 L CA 1.999 56.801 54.840 -0.064 0.000 0.745 16 L CB -0.592 41.422 42.059 -0.074 0.000 0.894 16 L HN 0.353 nan 8.230 nan 0.000 0.432 17 R N -0.782 119.565 120.500 -0.254 0.000 2.117 17 R HA -0.133 4.207 4.340 -0.001 0.000 0.243 17 R C 1.931 178.140 176.300 -0.152 0.000 1.143 17 R CA 1.277 57.138 56.100 -0.400 0.000 0.968 17 R CB -0.825 29.303 30.300 -0.287 0.000 0.863 17 R HN 0.578 nan 8.270 nan 0.000 0.444 18 G N 0.296 109.065 108.800 -0.053 0.000 3.042 18 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.212 18 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.212 18 G C 0.217 175.149 174.900 0.054 0.000 1.166 18 G CA -0.043 45.066 45.100 0.014 0.000 0.767 18 G HN 0.320 nan 8.290 nan 0.000 0.546 19 S N -0.211 115.533 115.700 0.073 0.000 2.580 19 S HA 0.210 4.680 4.470 -0.001 0.000 0.274 19 S C 1.135 175.804 174.600 0.115 0.000 1.329 19 S CA -0.255 57.996 58.200 0.085 0.000 1.036 19 S CB 2.037 65.287 63.200 0.082 0.000 0.919 19 S HN 0.133 nan 8.310 nan 0.000 0.515 20 E N 1.471 121.716 120.200 0.074 0.000 2.110 20 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 20 E C 1.343 177.979 176.600 0.059 0.000 0.988 20 E CA 1.566 58.002 56.400 0.059 0.000 0.804 20 E CB -0.276 29.445 29.700 0.036 0.000 0.745 20 E HN 0.831 nan 8.360 nan 0.000 0.458 21 E N -0.061 120.180 120.200 0.069 0.000 2.085 21 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 21 E C 1.738 178.383 176.600 0.075 0.000 0.994 21 E CA 1.276 57.714 56.400 0.063 0.000 0.801 21 E CB -0.565 29.177 29.700 0.070 0.000 0.743 21 E HN 0.302 nan 8.360 nan 0.000 0.453 22 F N 1.024 120.977 119.950 0.004 0.000 2.146 22 F HA -0.169 4.358 4.527 -0.001 0.000 0.298 22 F C 2.123 177.925 175.800 0.004 0.000 1.096 22 F CA 1.525 59.526 58.000 0.002 0.000 1.275 22 F CB -0.500 38.499 39.000 -0.001 0.000 1.008 22 F HN -0.080 nan 8.300 nan 0.000 0.480 23 T N 0.900 115.459 114.554 0.008 0.000 2.720 23 T HA -0.190 4.159 4.350 -0.001 0.000 0.268 23 T C 2.090 176.711 174.700 -0.132 0.000 1.037 23 T CA 1.649 63.711 62.100 -0.065 0.000 1.144 23 T CB -0.264 68.627 68.868 0.038 0.000 0.864 23 T HN 0.258 nan 8.240 nan 0.000 0.444 24 R N 0.165 120.614 120.500 -0.084 0.000 2.081 24 R HA -0.035 4.304 4.340 -0.001 0.000 0.235 24 R C 2.420 178.652 176.300 -0.113 0.000 1.131 24 R CA 1.107 57.162 56.100 -0.075 0.000 0.960 24 R CB -0.638 29.640 30.300 -0.037 0.000 0.856 24 R HN 0.250 nan 8.270 nan 0.000 0.436 25 L N 1.717 122.841 121.223 -0.165 0.000 2.017 25 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 25 L C 2.296 179.039 176.870 -0.213 0.000 1.073 25 L CA 1.872 56.608 54.840 -0.172 0.000 0.745 25 L CB -0.454 41.493 42.059 -0.187 0.000 0.894 25 L HN 0.006 nan 8.230 nan 0.000 0.432 26 K N -0.819 119.332 120.400 -0.416 0.000 2.057 26 K HA -0.200 4.120 4.320 -0.001 0.000 0.207 26 K C 1.921 178.454 176.600 -0.112 0.000 1.049 26 K CA 1.607 57.689 56.287 -0.341 0.000 0.931 26 K CB -0.125 32.060 32.500 -0.524 0.000 0.714 26 K HN 0.392 nan 8.250 nan 0.000 0.440 27 N N 1.159 119.791 118.700 -0.113 0.000 2.120 27 N HA -0.157 4.583 4.740 -0.001 0.000 0.188 27 N C 1.916 177.399 175.510 -0.045 0.000 1.024 27 N CA 1.087 54.103 53.050 -0.056 0.000 0.852 27 N CB -0.299 38.158 38.487 -0.051 0.000 1.003 27 N HN 0.197 nan 8.380 nan 0.000 0.424 28 L N -0.498 120.691 121.223 -0.056 0.000 2.046 28 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 28 L C 2.280 179.097 176.870 -0.089 0.000 1.077 28 L CA 1.140 55.938 54.840 -0.070 0.000 0.747 28 L CB -0.478 41.537 42.059 -0.073 0.000 0.896 28 L HN 0.158 nan 8.230 nan 0.000 0.432 29 Y N 1.047 121.244 120.300 -0.171 0.000 2.145 29 Y HA -0.316 4.234 4.550 -0.001 0.000 0.286 29 Y C 2.335 178.160 175.900 -0.124 0.000 1.145 29 Y CA 1.955 59.952 58.100 -0.171 0.000 1.148 29 Y CB -0.126 38.264 38.460 -0.117 0.000 0.981 29 Y HN 0.225 nan 8.280 nan 0.000 0.507 30 D N -0.048 120.379 120.400 0.044 0.000 2.144 30 D HA -0.178 4.461 4.640 -0.001 0.000 0.200 30 D C 2.052 178.304 176.300 -0.080 0.000 0.978 30 D CA 1.450 55.449 54.000 -0.002 0.000 0.833 30 D CB -0.323 40.498 40.800 0.036 0.000 0.961 30 D HN 0.562 nan 8.370 nan 0.000 0.470 31 E N 0.369 120.518 120.200 -0.084 0.000 2.051 31 E HA -0.137 4.213 4.350 -0.001 0.000 0.192 31 E C 2.114 178.641 176.600 -0.122 0.000 0.991 31 E CA 0.723 57.073 56.400 -0.084 0.000 0.799 31 E CB 0.176 29.835 29.700 -0.068 0.000 0.748 31 E HN -0.009 nan 8.360 nan 0.000 0.449 32 V N 1.516 121.307 119.914 -0.204 0.000 2.295 32 V HA -0.294 3.826 4.120 -0.001 0.000 0.246 32 V C 1.897 177.848 176.094 -0.239 0.000 1.049 32 V CA 2.164 64.305 62.300 -0.265 0.000 1.024 32 V CB -0.650 30.892 31.823 -0.468 0.000 0.648 32 V HN 0.347 nan 8.190 nan 0.000 0.447 33 N N -0.114 118.415 118.700 -0.285 0.000 2.309 33 N HA -0.091 4.649 4.740 -0.001 0.000 0.182 33 N C 1.747 177.195 175.510 -0.102 0.000 1.018 33 N CA 0.979 53.908 53.050 -0.201 0.000 0.876 33 N CB -0.179 38.166 38.487 -0.236 0.000 0.972 33 N HN 0.494 nan 8.380 nan 0.000 0.434 34 A N 0.292 123.060 122.820 -0.086 0.000 2.119 34 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 34 A C 0.693 178.253 177.584 -0.041 0.000 1.153 34 A CA 0.584 52.592 52.037 -0.048 0.000 0.692 34 A CB 0.136 19.114 19.000 -0.036 0.000 0.799 34 A HN 0.139 nan 8.150 nan 0.000 0.458 35 D N 0.100 120.467 120.400 -0.054 0.000 2.396 35 D HA 0.107 4.747 4.640 -0.001 0.000 0.225 35 D C 1.019 177.294 176.300 -0.042 0.000 1.121 35 D CA -0.238 53.739 54.000 -0.037 0.000 0.853 35 D CB 0.759 41.541 40.800 -0.030 0.000 1.043 35 D HN 0.480 nan 8.370 nan 0.000 0.500 36 E N 2.348 122.533 120.200 -0.025 0.000 2.070 36 E HA -0.230 4.119 4.350 -0.001 0.000 0.197 36 E C 1.022 177.607 176.600 -0.025 0.000 1.004 36 E CA 1.422 57.809 56.400 -0.021 0.000 0.805 36 E CB 0.284 29.978 29.700 -0.010 0.000 0.744 36 E HN 0.391 nan 8.360 nan 0.000 0.451 37 S N 0.540 116.226 115.700 -0.023 0.000 2.355 37 S HA -0.103 4.367 4.470 -0.001 0.000 0.222 37 S C 2.093 176.643 174.600 -0.083 0.000 1.031 37 S CA 0.998 59.181 58.200 -0.029 0.000 0.993 37 S CB -0.272 62.928 63.200 -0.000 0.000 0.859 37 S HN 0.519 nan 8.310 nan 0.000 0.453 38 A N 1.831 124.567 122.820 -0.139 0.000 1.898 38 A HA -0.096 4.224 4.320 -0.001 0.000 0.216 38 A C 2.031 179.535 177.584 -0.134 0.000 1.181 38 A CA 1.706 53.572 52.037 -0.285 0.000 0.620 38 A CB -0.528 18.265 19.000 -0.344 0.000 0.819 38 A HN 0.466 nan 8.150 nan 0.000 0.442 39 K N -0.047 120.304 120.400 -0.081 0.000 2.032 39 K HA -0.172 4.147 4.320 -0.001 0.000 0.209 39 K C 1.558 178.179 176.600 0.034 0.000 1.048 39 K CA 1.035 57.310 56.287 -0.020 0.000 0.927 39 K CB -0.209 32.269 32.500 -0.037 0.000 0.712 39 K HN 0.483 nan 8.250 nan 0.000 0.441 43 E N 0.718 120.941 120.200 0.039 0.000 2.051 43 E HA -0.215 4.134 4.350 -0.001 0.000 0.192 43 E C 1.406 177.965 176.600 -0.069 0.000 0.991 43 E CA 1.659 58.024 56.400 -0.059 0.000 0.799 43 E CB -0.336 29.369 29.700 0.008 0.000 0.748 43 E HN 0.464 nan 8.360 nan 0.000 0.449 44 N N 0.422 119.118 118.700 -0.006 0.000 2.166 44 N HA -0.210 4.530 4.740 -0.001 0.000 0.186 44 N C 1.614 177.125 175.510 0.002 0.000 1.019 44 N CA 1.008 54.057 53.050 -0.001 0.000 0.856 44 N CB -0.215 38.286 38.487 0.024 0.000 0.993 44 N HN 0.109 nan 8.380 nan 0.000 0.426 45 F N 1.337 121.215 119.950 -0.120 0.000 2.069 45 F HA -0.063 4.463 4.527 -0.001 0.000 0.298 45 F C 2.226 177.916 175.800 -0.184 0.000 1.113 45 F CA 1.536 59.456 58.000 -0.132 0.000 1.214 45 F CB -0.456 38.471 39.000 -0.121 0.000 0.978 45 F HN -0.021 nan 8.300 nan 0.000 0.474 46 R N 0.211 120.401 120.500 -0.517 0.000 2.105 46 R HA -0.177 4.163 4.340 -0.001 0.000 0.239 46 R C 1.851 177.932 176.300 -0.366 0.000 1.135 46 R CA 1.751 57.510 56.100 -0.568 0.000 0.967 46 R CB -0.647 29.371 30.300 -0.470 0.000 0.861 46 R HN 0.368 nan 8.270 nan 0.000 0.442 47 D N -0.082 120.173 120.400 -0.240 0.000 2.084 47 D HA -0.108 4.531 4.640 -0.001 0.000 0.196 47 D C 2.017 178.225 176.300 -0.153 0.000 0.985 47 D CA 0.939 54.846 54.000 -0.155 0.000 0.826 47 D CB -0.424 40.319 40.800 -0.096 0.000 0.978 47 D HN -0.053 nan 8.370 nan 0.000 0.456 48 V N 1.199 121.022 119.914 -0.152 0.000 2.282 48 V HA -0.299 3.821 4.120 -0.001 0.000 0.249 48 V C 2.605 178.599 176.094 -0.166 0.000 1.057 48 V CA 2.311 64.536 62.300 -0.125 0.000 1.032 48 V CB -0.732 31.043 31.823 -0.080 0.000 0.645 48 V HN 0.329 nan 8.190 nan 0.000 0.447 49 Q N -0.049 119.580 119.800 -0.286 0.000 2.167 49 Q HA -0.199 4.140 4.340 -0.001 0.000 0.202 49 Q C 2.210 178.082 176.000 -0.214 0.000 0.970 49 Q CA 2.100 57.725 55.803 -0.296 0.000 0.855 49 Q CB -0.313 28.101 28.738 -0.540 0.000 0.911 49 Q HN 0.667 nan 8.270 nan 0.000 0.438 50 L N 0.260 121.358 121.223 -0.207 0.000 2.156 50 L HA 0.093 4.432 4.340 -0.001 0.000 0.208 50 L C 1.263 178.076 176.870 -0.095 0.000 1.095 50 L CA 0.422 55.179 54.840 -0.139 0.000 0.770 50 L CB 0.019 42.001 42.059 -0.129 0.000 0.914 50 L HN 0.076 nan 8.230 nan 0.000 0.439 70 A N 0.544 123.375 122.820 0.019 0.000 1.970 70 A HA -0.050 4.269 4.320 -0.001 0.000 0.216 70 A C 1.760 179.381 177.584 0.061 0.000 1.170 70 A CA 1.271 53.324 52.037 0.025 0.000 0.645 70 A CB -0.216 18.784 19.000 -0.001 0.000 0.816 70 A HN 0.325 nan 8.150 nan 0.000 0.447 71 Q N -0.031 119.799 119.800 0.051 0.000 2.172 71 Q HA -0.076 4.263 4.340 -0.001 0.000 0.200 71 Q C 1.848 177.885 176.000 0.062 0.000 0.964 71 Q CA 1.191 57.031 55.803 0.062 0.000 0.855 71 Q CB -0.216 28.548 28.738 0.043 0.000 0.918 71 Q HN 0.698 nan 8.270 nan 0.000 0.444 72 K N -0.341 120.088 120.400 0.049 0.000 2.044 72 K HA -0.158 4.162 4.320 -0.001 0.000 0.210 72 K C 2.160 178.797 176.600 0.062 0.000 1.049 72 K CA 1.788 58.102 56.287 0.045 0.000 0.927 72 K CB -0.236 32.285 32.500 0.034 0.000 0.713 72 K HN 0.098 nan 8.250 nan 0.000 0.443 73 T N 0.189 114.797 114.554 0.091 0.000 2.867 73 T HA -0.081 4.269 4.350 -0.001 0.000 0.268 73 T C 1.730 176.537 174.700 0.178 0.000 1.057 73 T CA 0.976 63.159 62.100 0.138 0.000 1.136 73 T CB -0.046 68.922 68.868 0.167 0.000 0.874 73 T HN -0.026 nan 8.240 nan 0.000 0.466 74 V N 1.704 121.735 119.914 0.196 0.000 2.295 74 V HA -0.114 4.005 4.120 -0.001 0.000 0.246 74 V C 2.989 179.077 176.094 -0.009 0.000 1.049 74 V CA 1.840 64.209 62.300 0.115 0.000 1.024 74 V CB -1.340 30.589 31.823 0.176 0.000 0.648 74 V HN 0.583 nan 8.190 nan 0.000 0.447 75 A N -0.133 122.701 122.820 0.024 0.000 1.908 75 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 75 A C 2.119 179.701 177.584 -0.003 0.000 1.181 75 A CA 1.891 53.932 52.037 0.007 0.000 0.627 75 A CB -0.608 18.402 19.000 0.018 0.000 0.818 75 A HN 0.398 nan 8.150 nan 0.000 0.445 76 L N -0.026 121.203 121.223 0.009 0.000 1.971 76 L HA -0.221 4.118 4.340 -0.001 0.000 0.215 76 L C 2.841 179.704 176.870 -0.013 0.000 1.072 76 L CA 2.410 57.256 54.840 0.009 0.000 0.758 76 L CB -1.219 40.857 42.059 0.028 0.000 0.889 76 L HN 0.441 nan 8.230 nan 0.000 0.433 77 V N -3.663 116.208 119.914 -0.073 0.000 2.548 77 V HA -0.221 3.899 4.120 -0.001 0.000 0.249 77 V C 2.166 178.207 176.094 -0.088 0.000 1.055 77 V CA 1.134 63.360 62.300 -0.122 0.000 1.065 77 V CB -1.056 30.570 31.823 -0.328 0.000 0.681 77 V HN 0.494 nan 8.190 nan 0.000 0.462 78 Q N -0.010 119.730 119.800 -0.099 0.000 2.226 78 Q HA -0.212 4.128 4.340 -0.001 0.000 0.204 78 Q C 2.214 178.205 176.000 -0.014 0.000 0.975 78 Q CA 1.643 57.411 55.803 -0.058 0.000 0.866 78 Q CB -0.210 28.500 28.738 -0.048 0.000 0.915 78 Q HN 0.587 nan 8.270 nan 0.000 0.440 79 Q N -0.577 119.225 119.800 0.004 0.000 2.472 79 Q HA -0.010 4.329 4.340 -0.001 0.000 0.208 79 Q C -0.077 175.940 176.000 0.029 0.000 0.958 79 Q CA 0.557 56.367 55.803 0.011 0.000 0.932 79 Q CB 0.208 28.953 28.738 0.013 0.000 1.007 79 Q HN 0.274 nan 8.270 nan 0.000 0.508 80 H N 0.184 119.226 119.070 -0.047 0.000 2.594 80 H HA 0.057 4.613 4.556 -0.001 0.000 0.304 80 H C 0.575 175.871 175.328 -0.054 0.000 1.068 80 H CA -0.070 55.950 56.048 -0.046 0.000 1.308 80 H CB 1.267 31.001 29.762 -0.046 0.000 1.409 80 H HN 0.053 nan 8.280 nan 0.000 0.460 81 E N 4.442 124.477 120.200 -0.275 0.000 2.058 81 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 81 E C 1.739 178.297 176.600 -0.069 0.000 0.997 81 E CA 1.737 58.045 56.400 -0.152 0.000 0.801 81 E CB 0.220 29.818 29.700 -0.170 0.000 0.746 81 E HN 0.491 nan 8.360 nan 0.000 0.450 82 K N 0.145 120.506 120.400 -0.065 0.000 2.057 82 K HA 0.041 4.360 4.320 -0.001 0.000 0.206 82 K C 2.094 178.735 176.600 0.068 0.000 1.050 82 K CA 1.351 57.660 56.287 0.038 0.000 0.935 82 K CB -0.448 32.091 32.500 0.066 0.000 0.715 82 K HN 0.261 nan 8.250 nan 0.000 0.439 83 I N 0.291 120.997 120.570 0.227 0.000 2.264 83 I HA -0.291 3.879 4.170 -0.001 0.000 0.248 83 I C 1.947 178.043 176.117 -0.034 0.000 1.111 83 I CA 1.224 62.511 61.300 -0.023 0.000 1.382 83 I CB -0.241 37.722 38.000 -0.061 0.000 1.060 83 I HN 0.095 nan 8.210 nan 0.000 0.418 84 S N 0.072 115.778 115.700 0.011 0.000 2.382 84 S HA -0.227 4.243 4.470 -0.001 0.000 0.228 84 S C 1.945 176.533 174.600 -0.020 0.000 1.027 84 S CA 1.239 59.429 58.200 -0.017 0.000 0.991 84 S CB -0.238 62.953 63.200 -0.016 0.000 0.823 84 S HN 0.479 nan 8.310 nan 0.000 0.469 85 Q N 0.101 119.886 119.800 -0.026 0.000 2.084 85 Q HA -0.041 4.298 4.340 -0.001 0.000 0.202 85 Q C 1.114 177.092 176.000 -0.038 0.000 0.978 85 Q CA 0.567 56.352 55.803 -0.030 0.000 0.844 85 Q CB -0.318 28.399 28.738 -0.036 0.000 0.898 85 Q HN 0.387 nan 8.270 nan 0.000 0.426 89 A N 1.720 124.552 122.820 0.021 0.000 1.908 89 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 89 A C 1.864 179.472 177.584 0.041 0.000 1.181 89 A CA 1.934 53.982 52.037 0.019 0.000 0.627 89 A CB -0.498 18.501 19.000 -0.003 0.000 0.818 89 A HN 0.249 nan 8.150 nan 0.000 0.445 90 E N -1.062 119.179 120.200 0.068 0.000 2.058 90 E HA -0.279 4.071 4.350 -0.001 0.000 0.194 90 E C 2.270 178.921 176.600 0.084 0.000 0.997 90 E CA 1.477 57.935 56.400 0.097 0.000 0.801 90 E CB -0.160 29.635 29.700 0.159 0.000 0.746 90 E HN 0.646 nan 8.360 nan 0.000 0.450 91 Q N 1.425 121.272 119.800 0.078 0.000 2.079 91 Q HA -0.064 4.275 4.340 -0.001 0.000 0.200 91 Q C 0.644 176.674 176.000 0.050 0.000 0.974 91 Q CA 1.182 57.024 55.803 0.065 0.000 0.840 91 Q CB 0.043 28.817 28.738 0.061 0.000 0.898 91 Q HN 0.055 nan 8.270 nan 0.000 0.430 97 I N 1.324 121.909 120.570 0.025 0.000 2.226 97 I HA -0.093 4.077 4.170 -0.001 0.000 0.245 97 I C 2.458 178.584 176.117 0.016 0.000 1.100 97 I CA 1.886 63.197 61.300 0.019 0.000 1.374 97 I CB -2.032 35.983 38.000 0.025 0.000 1.057 97 I HN 0.498 nan 8.210 nan 0.000 0.413 98 G N 0.706 109.516 108.800 0.018 0.000 2.440 98 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.218 98 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.218 98 G C 1.541 176.448 174.900 0.012 0.000 1.154 98 G CA 0.504 45.613 45.100 0.015 0.000 0.767 98 G HN 0.321 nan 8.290 nan 0.000 0.552 99 E N 0.557 120.765 120.200 0.012 0.000 2.051 99 E HA -0.066 4.283 4.350 -0.001 0.000 0.192 99 E C 2.755 179.358 176.600 0.006 0.000 0.991 99 E CA 0.546 56.951 56.400 0.009 0.000 0.799 99 E CB -0.495 29.211 29.700 0.010 0.000 0.748 99 E HN 0.483 nan 8.360 nan 0.000 0.449 100 L N 0.764 121.989 121.223 0.003 0.000 2.042 100 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 100 L C 2.089 178.959 176.870 0.001 0.000 1.076 100 L CA 1.357 56.195 54.840 -0.004 0.000 0.749 100 L CB -0.644 41.408 42.059 -0.012 0.000 0.893 100 L HN 0.103 nan 8.230 nan 0.000 0.432 101 N N 0.219 118.924 118.700 0.007 0.000 2.069 101 N HA -0.177 4.563 4.740 -0.001 0.000 0.191 101 N C 1.752 177.270 175.510 0.014 0.000 1.031 101 N CA 1.242 54.301 53.050 0.014 0.000 0.852 101 N CB -0.086 38.409 38.487 0.013 0.000 1.018 101 N HN 0.257 nan 8.380 nan 0.000 0.423 102 K N 0.442 120.848 120.400 0.011 0.000 2.074 102 K HA -0.136 4.183 4.320 -0.001 0.000 0.209 102 K C 1.944 178.552 176.600 0.013 0.000 1.048 102 K CA 1.051 57.345 56.287 0.011 0.000 0.926 102 K CB -0.308 32.197 32.500 0.009 0.000 0.713 102 K HN 0.247 nan 8.250 nan 0.000 0.444 103 I N 1.781 122.357 120.570 0.010 0.000 2.142 103 I HA -0.205 3.965 4.170 -0.001 0.000 0.240 103 I C 1.771 177.898 176.117 0.017 0.000 1.078 103 I CA 0.722 62.028 61.300 0.010 0.000 1.343 103 I CB -0.374 37.627 38.000 0.002 0.000 1.046 103 I HN 0.184 nan 8.210 nan 0.000 0.405 107 P HA -0.138 nan 4.420 nan 0.000 0.218 107 P C 1.179 178.516 177.300 0.061 0.000 1.148 107 P CA 1.180 64.303 63.100 0.039 0.000 0.822 107 P CB 0.163 31.881 31.700 0.031 0.000 0.784 108 L N -0.163 121.107 121.223 0.077 0.000 2.027 108 L HA -0.115 4.225 4.340 -0.001 0.000 0.206 108 L C 2.883 179.871 176.870 0.197 0.000 1.074 108 L CA 1.512 56.439 54.840 0.144 0.000 0.745 108 L CB -1.141 40.971 42.059 0.087 0.000 0.898 108 L HN 0.020 nan 8.230 nan 0.000 0.433 109 E N 0.820 121.084 120.200 0.107 0.000 2.085 109 E HA -0.272 4.077 4.350 -0.001 0.000 0.194 109 E C 1.966 178.628 176.600 0.103 0.000 0.994 109 E CA 1.607 58.065 56.400 0.097 0.000 0.801 109 E CB 0.060 29.789 29.700 0.049 0.000 0.743 109 E HN 0.492 nan 8.360 nan 0.000 0.453 110 E N 0.218 120.461 120.200 0.072 0.000 2.058 110 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 110 E C 2.168 178.788 176.600 0.034 0.000 0.997 110 E CA 1.227 57.654 56.400 0.044 0.000 0.801 110 E CB -0.178 29.538 29.700 0.027 0.000 0.746 110 E HN 0.220 nan 8.360 nan 0.000 0.450 111 L N 0.065 121.312 121.223 0.041 0.000 2.012 111 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 111 L C 0.653 177.433 176.870 -0.150 0.000 1.073 111 L CA 1.686 56.489 54.840 -0.061 0.000 0.748 111 L CB -0.370 41.642 42.059 -0.079 0.000 0.891 111 L HN 0.012 nan 8.230 nan 0.000 0.431 112 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 112 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 112 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 112 Y CB 0.000 38.457 38.460 -0.006 0.000 1.050 112 Y HN 0.000 nan 8.280 nan 0.000 0.758