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 3nmk_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMCD FAAGFAILVG QIDDALKLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 D N -0.255 120.148 120.400 0.005 0.000 2.388 2 D HA 0.430 5.070 4.640 0.000 0.000 0.254 2 D C 1.086 177.402 176.300 0.028 0.000 1.111 2 D CA -0.577 53.431 54.000 0.013 0.000 0.993 2 D CB 0.562 41.371 40.800 0.015 0.000 1.118 2 D HN 0.420 nan 8.370 nan 0.000 0.502 3 L N -0.185 121.066 121.223 0.047 0.000 1.989 3 L HA -0.202 4.138 4.340 0.000 0.000 0.211 3 L C 2.290 179.214 176.870 0.089 0.000 1.071 3 L CA 1.705 56.597 54.840 0.086 0.000 0.749 3 L CB -0.284 41.851 42.059 0.127 0.000 0.890 3 L HN 0.557 nan 8.230 nan 0.000 0.431 4 E N -0.283 119.959 120.200 0.070 0.000 2.085 4 E HA -0.256 4.094 4.350 0.000 0.000 0.194 4 E C 1.760 178.392 176.600 0.054 0.000 0.994 4 E CA 1.654 58.092 56.400 0.062 0.000 0.801 4 E CB 0.052 29.777 29.700 0.042 0.000 0.743 4 E HN 0.484 nan 8.360 nan 0.000 0.453 5 D N 0.095 120.519 120.400 0.041 0.000 2.117 5 D HA -0.127 4.513 4.640 0.000 0.000 0.197 5 D C 1.627 177.950 176.300 0.038 0.000 0.987 5 D CA 0.724 54.744 54.000 0.032 0.000 0.829 5 D CB -0.353 40.460 40.800 0.021 0.000 0.961 5 D HN 0.120 nan 8.370 nan 0.000 0.460 6 N N 0.256 118.980 118.700 0.041 0.000 2.166 6 N HA -0.096 4.644 4.740 0.000 0.000 0.186 6 N C 1.804 177.360 175.510 0.076 0.000 1.019 6 N CA 0.728 53.803 53.050 0.042 0.000 0.856 6 N CB -0.145 38.354 38.487 0.021 0.000 0.993 6 N HN 0.185 nan 8.380 nan 0.000 0.426 7 M N 0.948 120.610 119.600 0.104 0.000 2.175 7 M HA -0.046 4.434 4.480 0.000 0.000 0.264 7 M C 1.931 178.289 176.300 0.097 0.000 1.063 7 M CA 0.933 56.313 55.300 0.135 0.000 1.119 7 M CB -0.905 31.795 32.600 0.166 0.000 1.377 7 M HN 0.179 nan 8.290 nan 0.000 0.415 8 E N -0.266 119.976 120.200 0.069 0.000 2.085 8 E HA -0.160 4.191 4.350 0.000 0.000 0.194 8 E C 1.792 178.419 176.600 0.046 0.000 0.994 8 E CA 1.829 58.260 56.400 0.051 0.000 0.801 8 E CB 0.183 29.905 29.700 0.037 0.000 0.743 8 E HN 0.432 nan 8.360 nan 0.000 0.453 9 T N 1.125 115.705 114.554 0.044 0.000 2.746 9 T HA -0.142 4.208 4.350 0.000 0.000 0.267 9 T C 1.664 176.389 174.700 0.041 0.000 1.039 9 T CA 0.620 62.742 62.100 0.036 0.000 1.142 9 T CB -0.148 68.737 68.868 0.028 0.000 0.866 9 T HN 0.022 nan 8.240 nan 0.000 0.444 10 L N 1.863 123.120 121.223 0.057 0.000 1.990 10 L HA -0.106 4.234 4.340 0.000 0.000 0.213 10 L C 2.296 179.198 176.870 0.054 0.000 1.072 10 L CA 1.698 56.575 54.840 0.062 0.000 0.755 10 L CB -1.355 40.759 42.059 0.092 0.000 0.889 10 L HN 0.253 nan 8.230 nan 0.000 0.432 11 N N -0.837 117.900 118.700 0.061 0.000 2.142 11 N HA -0.161 4.579 4.740 0.000 0.000 0.186 11 N C 1.478 177.010 175.510 0.037 0.000 1.023 11 N CA 1.203 54.285 53.050 0.053 0.000 0.852 11 N CB 0.013 38.535 38.487 0.058 0.000 0.998 11 N HN 0.265 nan 8.380 nan 0.000 0.424 12 D N -0.053 120.367 120.400 0.033 0.000 2.097 12 D HA -0.098 4.542 4.640 0.000 0.000 0.195 12 D C 1.394 177.707 176.300 0.022 0.000 0.989 12 D CA 0.867 54.882 54.000 0.025 0.000 0.827 12 D CB -0.457 40.356 40.800 0.022 0.000 0.966 12 D HN 0.351 nan 8.370 nan 0.000 0.456 13 N N 0.384 119.098 118.700 0.023 0.000 2.331 13 N HA -0.096 4.644 4.740 0.000 0.000 0.180 13 N C 1.833 177.353 175.510 0.018 0.000 1.019 13 N CA 0.129 53.191 53.050 0.019 0.000 0.881 13 N CB -0.002 38.496 38.487 0.019 0.000 0.972 13 N HN 0.105 nan 8.380 nan 0.000 0.435 14 L N 2.209 123.445 121.223 0.021 0.000 2.046 14 L HA -0.104 4.236 4.340 0.000 0.000 0.208 14 L C 2.029 178.908 176.870 0.016 0.000 1.077 14 L CA 1.684 56.535 54.840 0.018 0.000 0.747 14 L CB -0.467 41.606 42.059 0.023 0.000 0.896 14 L HN -0.025 nan 8.230 nan 0.000 0.432 15 K N -1.423 118.987 120.400 0.017 0.000 2.025 15 K HA -0.114 4.206 4.320 0.000 0.000 0.207 15 K C 1.978 178.585 176.600 0.011 0.000 1.049 15 K CA 1.439 57.734 56.287 0.014 0.000 0.933 15 K CB -0.363 32.146 32.500 0.015 0.000 0.714 15 K HN 0.185 nan 8.250 nan 0.000 0.438 16 V N 2.115 122.036 119.914 0.012 0.000 2.278 16 V HA -0.298 3.822 4.120 0.000 0.000 0.251 16 V C 2.176 178.275 176.094 0.008 0.000 1.062 16 V CA 1.846 64.152 62.300 0.009 0.000 1.038 16 V CB -0.422 31.406 31.823 0.010 0.000 0.646 16 V HN 0.299 nan 8.190 nan 0.000 0.447 17 I N -0.062 120.513 120.570 0.009 0.000 2.315 17 I HA -0.216 3.955 4.170 0.000 0.000 0.248 17 I C 2.482 178.603 176.117 0.006 0.000 1.117 17 I CA 1.543 62.848 61.300 0.007 0.000 1.404 17 I CB -0.481 37.523 38.000 0.007 0.000 1.071 17 I HN 0.466 nan 8.210 nan 0.000 0.419 18 E N 1.134 121.338 120.200 0.007 0.000 2.204 18 E HA -0.157 4.193 4.350 0.000 0.000 0.194 18 E C 1.513 178.116 176.600 0.005 0.000 0.989 18 E CA 0.735 57.139 56.400 0.006 0.000 0.824 18 E CB -0.136 29.568 29.700 0.007 0.000 0.756 18 E HN 0.501 nan 8.360 nan 0.000 0.477 19 K N 0.757 121.161 120.400 0.006 0.000 2.404 19 K HA 0.242 4.562 4.320 0.000 0.000 0.194 19 K C 0.739 177.342 176.600 0.004 0.000 1.023 19 K CA 0.063 56.353 56.287 0.005 0.000 1.094 19 K CB 0.554 33.057 32.500 0.006 0.000 0.841 19 K HN -0.008 nan 8.250 nan 0.000 0.523 20 A N 1.970 124.793 122.820 0.004 0.000 2.445 20 A HA 0.026 4.346 4.320 0.000 0.000 0.242 20 A C 0.453 178.039 177.584 0.003 0.000 1.075 20 A CA 0.025 52.064 52.037 0.004 0.000 0.777 20 A CB 0.302 19.304 19.000 0.004 0.000 1.013 20 A HN 0.100 nan 8.150 nan 0.000 0.493 21 D N -0.231 120.171 120.400 0.003 0.000 2.380 21 D HA 0.056 4.696 4.640 0.000 0.000 0.212 21 D C 0.069 176.370 176.300 0.002 0.000 1.021 21 D CA 1.042 55.044 54.000 0.002 0.000 0.884 21 D CB 0.158 40.960 40.800 0.002 0.000 1.001 21 D HN 0.800 nan 8.370 nan 0.000 0.506 22 N N -1.291 117.410 118.700 0.002 0.000 2.571 22 N HA 0.445 5.185 4.740 0.000 0.000 0.273 22 N C 0.250 175.762 175.510 0.002 0.000 1.340 22 N CA -0.595 52.456 53.050 0.002 0.000 0.789 22 N CB 1.347 39.835 38.487 0.002 0.000 1.514 22 N HN -0.220 nan 8.380 nan 0.000 0.499 23 A N -0.101 122.720 122.820 0.002 0.000 1.968 23 A HA 0.190 4.510 4.320 0.000 0.000 0.217 23 A C 2.081 179.666 177.584 0.002 0.000 1.169 23 A CA 1.595 53.633 52.037 0.002 0.000 0.638 23 A CB -1.440 17.560 19.000 0.001 0.000 0.812 23 A HN 0.835 nan 8.150 nan 0.000 0.446 24 A N -0.578 122.243 122.820 0.002 0.000 1.883 24 A HA -0.254 4.066 4.320 0.000 0.000 0.217 24 A C 2.106 179.692 177.584 0.003 0.000 1.186 24 A CA 1.828 53.866 52.037 0.002 0.000 0.624 24 A CB -0.693 18.309 19.000 0.002 0.000 0.822 24 A HN 0.598 nan 8.150 nan 0.000 0.444 25 Q N -0.692 119.110 119.800 0.003 0.000 2.096 25 Q HA -0.193 4.147 4.340 0.000 0.000 0.208 25 Q C 2.148 178.150 176.000 0.004 0.000 0.993 25 Q CA 2.281 58.086 55.803 0.004 0.000 0.862 25 Q CB -0.360 28.380 28.738 0.004 0.000 0.915 25 Q HN 0.523 nan 8.270 nan 0.000 0.416 26 V N 0.571 120.487 119.914 0.004 0.000 2.283 26 V HA -0.230 3.890 4.120 0.000 0.000 0.243 26 V C 2.209 178.306 176.094 0.004 0.000 1.039 26 V CA 1.538 63.840 62.300 0.004 0.000 1.016 26 V CB -0.603 31.222 31.823 0.003 0.000 0.650 26 V HN 0.319 nan 8.190 nan 0.000 0.449 27 K N 0.124 120.526 120.400 0.003 0.000 2.052 27 K HA -0.349 3.971 4.320 0.000 0.000 0.215 27 K C 1.987 178.589 176.600 0.004 0.000 1.053 27 K CA 2.624 58.913 56.287 0.003 0.000 0.934 27 K CB -0.476 32.025 32.500 0.002 0.000 0.717 27 K HN 0.546 nan 8.250 nan 0.000 0.450 28 D N -0.551 119.851 120.400 0.004 0.000 2.117 28 D HA -0.085 4.555 4.640 0.000 0.000 0.198 28 D C 1.639 177.942 176.300 0.005 0.000 0.982 28 D CA 1.503 55.505 54.000 0.004 0.000 0.828 28 D CB -0.033 40.769 40.800 0.004 0.000 0.967 28 D HN 0.294 nan 8.370 nan 0.000 0.464 29 A N 0.176 123.000 122.820 0.006 0.000 1.898 29 A HA -0.060 4.260 4.320 0.000 0.000 0.216 29 A C 2.487 180.077 177.584 0.009 0.000 1.181 29 A CA 1.063 53.105 52.037 0.008 0.000 0.620 29 A CB -0.836 18.169 19.000 0.009 0.000 0.819 29 A HN 0.362 nan 8.150 nan 0.000 0.442 30 L N -0.769 120.459 121.223 0.008 0.000 2.046 30 L HA -0.163 4.177 4.340 0.000 0.000 0.208 30 L C 2.809 179.683 176.870 0.008 0.000 1.077 30 L CA 1.752 56.597 54.840 0.008 0.000 0.747 30 L CB -0.871 41.192 42.059 0.006 0.000 0.896 30 L HN 0.347 nan 8.230 nan 0.000 0.432 31 T N -0.352 114.206 114.554 0.006 0.000 2.684 31 T HA -0.192 4.158 4.350 0.000 0.000 0.267 31 T C 1.892 176.595 174.700 0.004 0.000 1.036 31 T CA 1.249 63.352 62.100 0.004 0.000 1.148 31 T CB -0.084 68.785 68.868 0.003 0.000 0.863 31 T HN 0.291 nan 8.240 nan 0.000 0.436 32 K N 0.791 121.194 120.400 0.006 0.000 2.032 32 K HA -0.023 4.297 4.320 0.000 0.000 0.209 32 K C 2.427 179.033 176.600 0.010 0.000 1.048 32 K CA 1.311 57.602 56.287 0.007 0.000 0.927 32 K CB -0.369 32.136 32.500 0.009 0.000 0.712 32 K HN 0.361 nan 8.250 nan 0.000 0.441 33 M N 0.342 119.951 119.600 0.014 0.000 2.106 33 M HA -0.215 4.265 4.480 0.000 0.000 0.259 33 M C 2.429 178.741 176.300 0.020 0.000 1.068 33 M CA 1.563 56.876 55.300 0.022 0.000 1.100 33 M CB -0.313 32.301 32.600 0.023 0.000 1.351 33 M HN 0.137 nan 8.290 nan 0.000 0.404 34 R N 0.141 120.649 120.500 0.013 0.000 2.081 34 R HA -0.117 4.223 4.340 0.000 0.000 0.235 34 R C 2.219 178.517 176.300 -0.004 0.000 1.131 34 R CA 1.617 57.722 56.100 0.009 0.000 0.960 34 R CB -0.273 30.030 30.300 0.005 0.000 0.856 34 R HN 0.393 nan 8.270 nan 0.000 0.436 35 A N 0.405 123.221 122.820 -0.006 0.000 1.972 35 A HA -0.098 4.222 4.320 0.000 0.000 0.219 35 A C 2.219 179.786 177.584 -0.029 0.000 1.169 35 A CA 1.691 53.718 52.037 -0.017 0.000 0.635 35 A CB -0.466 18.527 19.000 -0.011 0.000 0.810 35 A HN 0.498 nan 8.150 nan 0.000 0.446 36 A N -0.332 122.478 122.820 -0.017 0.000 1.930 36 A HA 0.319 4.639 4.320 0.000 0.000 0.215 36 A C 2.476 180.023 177.584 -0.060 0.000 1.176 36 A CA 1.577 53.600 52.037 -0.024 0.000 0.632 36 A CB -0.941 18.064 19.000 0.009 0.000 0.819 36 A HN 0.972 nan 8.150 nan 0.000 0.445 37 A N 0.107 122.913 122.820 -0.024 0.000 1.892 37 A HA -0.138 4.183 4.320 0.000 0.000 0.218 37 A C 2.156 179.605 177.584 -0.226 0.000 1.188 37 A CA 1.676 53.691 52.037 -0.036 0.000 0.631 37 A CB -0.691 18.365 19.000 0.094 0.000 0.822 37 A HN 0.471 nan 8.150 nan 0.000 0.447 38 L N -1.069 120.077 121.223 -0.129 0.000 2.141 38 L HA -0.170 4.170 4.340 0.000 0.000 0.209 38 L C 2.319 179.083 176.870 -0.175 0.000 1.094 38 L CA 1.502 56.260 54.840 -0.136 0.000 0.763 38 L CB -0.504 41.514 42.059 -0.068 0.000 0.908 38 L HN 0.374 nan 8.230 nan 0.000 0.437 39 D N 0.021 120.328 120.400 -0.156 0.000 2.077 39 D HA -0.145 4.495 4.640 0.000 0.000 0.196 39 D C 2.222 178.397 176.300 -0.209 0.000 0.986 39 D CA 1.429 55.346 54.000 -0.138 0.000 0.829 39 D CB 0.028 40.777 40.800 -0.084 0.000 0.983 39 D HN 0.202 nan 8.370 nan 0.000 0.453 40 A N 0.469 123.102 122.820 -0.312 0.000 1.958 40 A HA -0.301 4.020 4.320 0.000 0.000 0.221 40 A C 2.090 179.273 177.584 -0.668 0.000 1.178 40 A CA 1.886 53.647 52.037 -0.460 0.000 0.642 40 A CB -0.867 17.772 19.000 -0.601 0.000 0.816 40 A HN 0.360 nan 8.150 nan 0.000 0.453 41 Q N -0.775 118.496 119.800 -0.882 0.000 2.325 41 Q HA -0.212 4.128 4.340 0.000 0.000 0.211 41 Q C 1.503 177.418 176.000 -0.142 0.000 0.988 41 Q CA 1.749 57.208 55.803 -0.574 0.000 0.887 41 Q CB -0.080 28.470 28.738 -0.314 0.000 0.915 41 Q HN 0.741 nan 8.270 nan 0.000 0.440 42 K N -1.211 119.118 120.400 -0.118 0.000 2.354 42 K HA 0.205 4.525 4.320 0.000 0.000 0.194 42 K C 0.439 177.046 176.600 0.013 0.000 1.045 42 K CA 0.128 56.398 56.287 -0.029 0.000 1.026 42 K CB 0.661 33.133 32.500 -0.045 0.000 0.866 42 K HN -0.013 nan 8.250 nan 0.000 0.530 43 A N 1.630 124.468 122.820 0.031 0.000 2.351 43 A HA 0.249 4.569 4.320 0.000 0.000 0.257 43 A C -0.141 177.476 177.584 0.055 0.000 1.087 43 A CA 0.089 52.157 52.037 0.051 0.000 0.798 43 A CB 0.398 19.437 19.000 0.065 0.000 1.033 43 A HN 0.036 nan 8.150 nan 0.000 0.488 44 T N 4.418 118.948 114.554 -0.039 0.000 2.756 44 T HA 0.529 4.879 4.350 0.000 0.000 0.290 44 T C -2.529 172.054 174.700 -0.194 0.000 0.985 44 T CA -0.759 61.245 62.100 -0.160 0.000 0.955 44 T CB 1.015 69.814 68.868 -0.115 0.000 0.930 44 T HN 0.578 nan 8.240 nan 0.000 0.451 45 P HA 0.253 nan 4.420 nan 0.000 0.276 45 P C -2.191 175.021 177.300 -0.147 0.000 1.230 45 P CA -1.609 61.349 63.100 -0.237 0.000 0.776 45 P CB 0.835 32.292 31.700 -0.404 0.000 0.888 46 P HA -0.252 nan 4.420 nan 0.000 0.225 46 P C 1.466 178.740 177.300 -0.043 0.000 1.154 46 P CA 2.167 65.245 63.100 -0.036 0.000 0.933 46 P CB -0.044 31.652 31.700 -0.005 0.000 0.790 47 K N -1.195 119.188 120.400 -0.029 0.000 2.442 47 K HA -0.009 4.311 4.320 0.000 0.000 0.198 47 K C 1.212 177.797 176.600 -0.025 0.000 1.042 47 K CA 0.803 57.093 56.287 0.004 0.000 0.958 47 K CB -0.324 32.220 32.500 0.074 0.000 0.766 47 K HN 0.138 nan 8.250 nan 0.000 0.474 48 L N -0.718 120.441 121.223 -0.107 0.000 3.122 48 L HA 0.218 4.558 4.340 0.000 0.000 0.274 48 L C 0.965 177.761 176.870 -0.122 0.000 1.222 48 L CA -0.171 54.586 54.840 -0.138 0.000 1.028 48 L CB 0.492 42.385 42.059 -0.277 0.000 1.386 48 L HN 0.077 nan 8.230 nan 0.000 0.578 49 E N 1.246 121.392 120.200 -0.090 0.000 2.268 49 E HA -0.205 4.145 4.350 0.000 0.000 0.195 49 E C 1.125 177.693 176.600 -0.053 0.000 0.995 49 E CA 1.404 57.760 56.400 -0.073 0.000 0.836 49 E CB 0.329 29.997 29.700 -0.052 0.000 0.763 49 E HN 0.526 nan 8.360 nan 0.000 0.491 50 D N -0.499 119.875 120.400 -0.043 0.000 2.340 50 D HA -0.003 4.637 4.640 0.000 0.000 0.217 50 D C 0.108 176.390 176.300 -0.029 0.000 1.081 50 D CA 0.064 54.047 54.000 -0.029 0.000 0.842 50 D CB 0.236 41.025 40.800 -0.019 0.000 0.934 50 D HN -0.153 nan 8.370 nan 0.000 0.511 51 K N 0.555 120.929 120.400 -0.043 0.000 2.118 51 K HA 0.291 4.611 4.320 0.000 0.000 0.254 51 K C -0.153 176.425 176.600 -0.038 0.000 0.961 51 K CA -0.644 55.620 56.287 -0.039 0.000 0.876 51 K CB 1.975 34.443 32.500 -0.054 0.000 1.077 51 K HN 0.038 nan 8.250 nan 0.000 0.440 52 S N 2.015 117.699 115.700 -0.025 0.000 2.549 52 S HA 0.127 4.597 4.470 0.000 0.000 0.283 52 S C -1.654 172.933 174.600 -0.022 0.000 1.320 52 S CA -0.973 57.215 58.200 -0.020 0.000 1.058 52 S CB 0.521 63.715 63.200 -0.010 0.000 0.882 52 S HN 0.232 nan 8.310 nan 0.000 0.498 53 P HA -0.052 nan 4.420 nan 0.000 0.220 53 P C 0.390 177.688 177.300 -0.003 0.000 1.144 53 P CA 0.960 64.052 63.100 -0.013 0.000 0.800 53 P CB 0.105 31.801 31.700 -0.007 0.000 0.772 54 D N -1.570 118.828 120.400 -0.003 0.000 2.348 54 D HA -0.002 4.638 4.640 0.000 0.000 0.211 54 D C 0.642 176.946 176.300 0.005 0.000 0.998 54 D CA 0.319 54.322 54.000 0.004 0.000 0.873 54 D CB -0.190 40.612 40.800 0.003 0.000 0.925 54 D HN 0.177 nan 8.370 nan 0.000 0.524 55 S N 0.010 115.709 115.700 -0.001 0.000 2.593 55 S HA 0.168 4.638 4.470 0.000 0.000 0.269 55 S C -1.681 172.925 174.600 0.010 0.000 1.334 55 S CA -1.005 57.196 58.200 0.002 0.000 1.015 55 S CB 1.628 64.824 63.200 -0.008 0.000 0.912 55 S HN -0.194 nan 8.310 nan 0.000 0.541 56 P HA -0.104 nan 4.420 nan 0.000 0.216 56 P C 1.125 178.454 177.300 0.049 0.000 1.153 56 P CA 1.377 64.501 63.100 0.039 0.000 0.858 56 P CB 0.001 31.729 31.700 0.047 0.000 0.789 57 E N -1.367 118.853 120.200 0.034 0.000 2.031 57 E HA -0.144 4.206 4.350 0.000 0.000 0.193 57 E C 2.083 178.595 176.600 -0.146 0.000 0.994 57 E CA 1.276 57.668 56.400 -0.013 0.000 0.800 57 E CB -0.743 28.946 29.700 -0.018 0.000 0.752 57 E HN 0.076 nan 8.360 nan 0.000 0.447 58 M N 0.045 119.582 119.600 -0.105 0.000 2.108 58 M HA -0.191 4.289 4.480 0.000 0.000 0.261 58 M C 2.364 178.692 176.300 0.048 0.000 1.066 58 M CA 1.190 56.451 55.300 -0.065 0.000 1.107 58 M CB -1.024 31.547 32.600 -0.049 0.000 1.356 58 M HN 0.303 nan 8.290 nan 0.000 0.406 59 C N 0.114 119.436 119.300 0.037 0.000 2.446 59 C HA -0.156 4.304 4.460 0.000 0.000 0.277 59 C C 2.429 177.462 174.990 0.071 0.000 1.275 59 C CA 1.084 60.136 59.018 0.057 0.000 1.727 59 C CB -1.045 26.719 27.740 0.040 0.000 2.010 59 C HN 0.569 nan 8.230 nan 0.000 0.486 60 D N -0.145 120.301 120.400 0.075 0.000 2.097 60 D HA -0.176 4.464 4.640 0.000 0.000 0.195 60 D C 1.852 178.222 176.300 0.117 0.000 0.989 60 D CA 1.171 55.239 54.000 0.113 0.000 0.827 60 D CB -0.341 40.581 40.800 0.203 0.000 0.966 60 D HN 0.407 nan 8.370 nan 0.000 0.456 61 F N 1.155 121.024 119.950 -0.135 0.000 2.063 61 F HA -0.297 4.230 4.527 -0.000 0.000 0.298 61 F C 2.190 178.015 175.800 0.041 0.000 1.105 61 F CA 2.322 60.241 58.000 -0.136 0.000 1.215 61 F CB -0.724 38.116 39.000 -0.267 0.000 0.972 61 F HN 0.044 nan 8.300 nan 0.000 0.483 62 A N -0.276 122.638 122.820 0.156 0.000 2.015 62 A HA 0.068 4.388 4.320 0.000 0.000 0.219 62 A C 2.316 179.936 177.584 0.060 0.000 1.163 62 A CA 1.408 53.528 52.037 0.139 0.000 0.646 62 A CB -1.423 17.664 19.000 0.146 0.000 0.806 62 A HN 0.520 nan 8.150 nan 0.000 0.448 63 A N -0.309 122.524 122.820 0.022 0.000 1.930 63 A HA 0.156 4.476 4.320 0.000 0.000 0.217 63 A C 2.363 179.908 177.584 -0.066 0.000 1.175 63 A CA 1.730 53.766 52.037 -0.002 0.000 0.627 63 A CB -1.281 17.726 19.000 0.011 0.000 0.815 63 A HN 0.678 nan 8.150 nan 0.000 0.443 64 G N -1.019 107.682 108.800 -0.164 0.000 2.440 64 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 64 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 64 G C 1.383 176.044 174.900 -0.397 0.000 1.154 64 G CA 1.139 46.049 45.100 -0.317 0.000 0.767 64 G HN 0.484 nan 8.290 nan 0.000 0.552 65 F N 1.487 121.307 119.950 -0.216 0.000 2.206 65 F HA 0.119 4.646 4.527 0.000 0.000 0.298 65 F C 3.041 178.778 175.800 -0.105 0.000 1.090 65 F CA 0.671 58.566 58.000 -0.175 0.000 1.323 65 F CB -0.070 38.807 39.000 -0.204 0.000 1.028 65 F HN 0.232 nan 8.300 nan 0.000 0.492 66 A N 0.465 123.329 122.820 0.072 0.000 1.902 66 A HA -0.169 4.151 4.320 0.000 0.000 0.217 66 A C 2.149 179.738 177.584 0.008 0.000 1.181 66 A CA 1.679 53.739 52.037 0.039 0.000 0.623 66 A CB -1.033 17.982 19.000 0.025 0.000 0.818 66 A HN 0.395 nan 8.150 nan 0.000 0.443 67 I N -1.130 119.425 120.570 -0.024 0.000 2.353 67 I HA -0.188 3.982 4.170 0.000 0.000 0.248 67 I C 2.366 178.462 176.117 -0.036 0.000 1.119 67 I CA 0.817 62.096 61.300 -0.036 0.000 1.417 67 I CB -0.172 37.794 38.000 -0.056 0.000 1.078 67 I HN 0.355 nan 8.210 nan 0.000 0.421 68 L N 0.216 121.409 121.223 -0.050 0.000 1.994 68 L HA -0.182 4.158 4.340 0.000 0.000 0.208 68 L C 2.468 179.342 176.870 0.007 0.000 1.071 68 L CA 1.758 56.577 54.840 -0.034 0.000 0.745 68 L CB -0.403 41.630 42.059 -0.043 0.000 0.892 68 L HN -0.027 nan 8.230 nan 0.000 0.431 69 V N 0.018 119.952 119.914 0.034 0.000 2.287 69 V HA -0.282 3.838 4.120 0.000 0.000 0.248 69 V C 2.611 178.712 176.094 0.012 0.000 1.053 69 V CA 1.915 64.233 62.300 0.030 0.000 1.027 69 V CB -1.670 30.174 31.823 0.035 0.000 0.646 69 V HN 0.663 nan 8.190 nan 0.000 0.447 70 G N -1.268 107.536 108.800 0.006 0.000 2.469 70 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 70 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 70 G C 1.515 176.413 174.900 -0.003 0.000 1.150 70 G CA 1.040 46.140 45.100 -0.000 0.000 0.763 70 G HN 0.567 nan 8.290 nan 0.000 0.561 71 Q N -0.428 119.368 119.800 -0.007 0.000 2.096 71 Q HA 0.114 4.454 4.340 0.000 0.000 0.197 71 Q C 2.691 178.687 176.000 -0.005 0.000 0.964 71 Q CA 0.535 56.332 55.803 -0.010 0.000 0.838 71 Q CB -0.107 28.619 28.738 -0.019 0.000 0.906 71 Q HN 0.524 nan 8.270 nan 0.000 0.444 72 I N 1.384 121.953 120.570 -0.001 0.000 2.194 72 I HA -0.319 3.851 4.170 0.000 0.000 0.246 72 I C 1.630 177.748 176.117 0.002 0.000 1.093 72 I CA 1.188 62.490 61.300 0.003 0.000 1.355 72 I CB -0.277 37.729 38.000 0.010 0.000 1.046 72 I HN 0.159 nan 8.210 nan 0.000 0.413 73 D N 0.732 121.133 120.400 0.002 0.000 2.144 73 D HA -0.175 4.465 4.640 0.000 0.000 0.199 73 D C 1.793 178.093 176.300 -0.000 0.000 0.984 73 D CA 1.212 55.213 54.000 0.001 0.000 0.834 73 D CB -0.346 40.455 40.800 0.002 0.000 0.955 73 D HN 0.307 nan 8.370 nan 0.000 0.465 74 D N 0.091 120.490 120.400 -0.002 0.000 2.144 74 D HA -0.069 4.571 4.640 0.000 0.000 0.200 74 D C 1.945 178.244 176.300 -0.002 0.000 0.978 74 D CA 1.076 55.075 54.000 -0.002 0.000 0.833 74 D CB -0.180 40.617 40.800 -0.004 0.000 0.961 74 D HN 0.151 nan 8.370 nan 0.000 0.470 75 A N 0.432 123.251 122.820 -0.002 0.000 1.929 75 A HA -0.038 4.282 4.320 0.000 0.000 0.216 75 A C 2.345 179.929 177.584 0.000 0.000 1.176 75 A CA 0.513 52.549 52.037 -0.001 0.000 0.628 75 A CB -0.635 18.365 19.000 -0.001 0.000 0.816 75 A HN 0.175 nan 8.150 nan 0.000 0.444 76 L N -0.553 120.670 121.223 0.001 0.000 2.042 76 L HA -0.224 4.117 4.340 0.000 0.000 0.210 76 L C 2.673 179.543 176.870 0.000 0.000 1.076 76 L CA 1.639 56.479 54.840 0.001 0.000 0.749 76 L CB -0.362 41.698 42.059 0.001 0.000 0.893 76 L HN 0.385 nan 8.230 nan 0.000 0.432 77 K N 0.124 120.524 120.400 -0.000 0.000 2.020 77 K HA -0.220 4.100 4.320 0.000 0.000 0.212 77 K C 2.090 178.689 176.600 -0.000 0.000 1.050 77 K CA 1.612 57.899 56.287 -0.000 0.000 0.929 77 K CB -0.327 32.173 32.500 -0.001 0.000 0.714 77 K HN 0.267 nan 8.250 nan 0.000 0.443 78 L N 0.099 121.321 121.223 -0.001 0.000 2.079 78 L HA -0.204 4.136 4.340 0.000 0.000 0.210 78 L C 2.568 179.438 176.870 -0.000 0.000 1.081 78 L CA 1.281 56.121 54.840 -0.001 0.000 0.752 78 L CB -0.517 41.541 42.059 -0.001 0.000 0.896 78 L HN 0.220 nan 8.230 nan 0.000 0.433 79 A N 0.093 122.913 122.820 0.000 0.000 1.898 79 A HA -0.175 4.145 4.320 0.000 0.000 0.216 79 A C 2.067 179.652 177.584 0.001 0.000 1.181 79 A CA 1.605 53.642 52.037 0.001 0.000 0.620 79 A CB -0.507 18.494 19.000 0.001 0.000 0.819 79 A HN 0.421 nan 8.150 nan 0.000 0.442 80 N N 0.322 119.022 118.700 0.001 0.000 2.223 80 N HA -0.134 4.606 4.740 0.000 0.000 0.185 80 N C 1.263 176.774 175.510 0.000 0.000 1.016 80 N CA 1.347 54.397 53.050 0.000 0.000 0.863 80 N CB -0.375 38.112 38.487 0.000 0.000 0.983 80 N HN 0.658 nan 8.380 nan 0.000 0.429 81 E N -0.137 120.063 120.200 0.000 0.000 2.511 81 E HA 0.065 4.415 4.350 0.000 0.000 0.196 81 E C 0.823 177.423 176.600 0.000 0.000 1.066 81 E CA 0.189 56.589 56.400 -0.000 0.000 0.871 81 E CB -0.087 29.613 29.700 -0.000 0.000 0.863 81 E HN 0.393 nan 8.360 nan 0.000 0.520 82 G N 2.266 111.066 108.800 0.000 0.000 2.155 82 G HA2 -0.338 3.622 3.960 0.000 0.000 0.257 82 G HA3 -0.338 3.622 3.960 0.000 0.000 0.257 82 G C 0.127 175.027 174.900 0.000 0.000 0.983 82 G CA 0.159 45.259 45.100 0.000 0.000 0.676 82 G HN 0.218 nan 8.290 nan 0.000 0.528 83 K N 1.117 121.518 120.400 0.000 0.000 2.111 83 K HA 0.413 4.733 4.320 0.000 0.000 0.249 83 K C 1.704 178.304 176.600 0.000 0.000 1.157 83 K CA -0.185 56.102 56.287 0.000 0.000 1.048 83 K CB 1.079 33.578 32.500 -0.000 0.000 1.498 83 K HN 0.141 nan 8.250 nan 0.000 0.344 84 V N 2.273 122.187 119.914 0.000 0.000 2.233 84 V HA -0.314 3.806 4.120 0.000 0.000 0.247 84 V C 2.177 178.271 176.094 0.001 0.000 1.050 84 V CA 1.704 64.004 62.300 0.001 0.000 1.010 84 V CB -0.300 31.523 31.823 0.001 0.000 0.637 84 V HN 0.659 nan 8.190 nan 0.000 0.444 85 K N -0.392 120.008 120.400 0.000 0.000 2.103 85 K HA -0.197 4.123 4.320 0.000 0.000 0.207 85 K C 2.146 178.746 176.600 -0.000 0.000 1.048 85 K CA 1.597 57.884 56.287 0.000 0.000 0.930 85 K CB -0.203 32.297 32.500 0.000 0.000 0.716 85 K HN 0.594 nan 8.250 nan 0.000 0.444 86 E N 0.282 120.481 120.200 -0.001 0.000 2.106 86 E HA -0.154 4.196 4.350 0.000 0.000 0.192 86 E C 2.010 178.609 176.600 -0.001 0.000 0.984 86 E CA 1.028 57.427 56.400 -0.001 0.000 0.806 86 E CB -0.035 29.664 29.700 -0.001 0.000 0.750 86 E HN 0.305 nan 8.360 nan 0.000 0.458 87 A N 1.296 124.116 122.820 -0.001 0.000 1.970 87 A HA -0.170 4.150 4.320 0.000 0.000 0.216 87 A C 2.043 179.627 177.584 -0.000 0.000 1.170 87 A CA 0.857 52.894 52.037 -0.000 0.000 0.645 87 A CB -0.256 18.744 19.000 0.000 0.000 0.816 87 A HN 0.147 nan 8.150 nan 0.000 0.447 88 Q N -0.286 119.514 119.800 0.000 0.000 2.084 88 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 88 Q C 2.425 178.424 176.000 -0.000 0.000 0.978 88 Q CA 1.436 57.240 55.803 0.001 0.000 0.844 88 Q CB -0.424 28.315 28.738 0.001 0.000 0.898 88 Q HN 0.673 nan 8.270 nan 0.000 0.426 89 A N 1.426 124.245 122.820 -0.001 0.000 1.877 89 A HA -0.161 4.159 4.320 0.000 0.000 0.216 89 A C 2.385 179.966 177.584 -0.004 0.000 1.186 89 A CA 1.693 53.728 52.037 -0.002 0.000 0.620 89 A CB -0.988 18.011 19.000 -0.003 0.000 0.822 89 A HN 0.406 nan 8.150 nan 0.000 0.443 90 A N -0.125 122.692 122.820 -0.004 0.000 1.917 90 A HA 0.034 4.354 4.320 0.000 0.000 0.219 90 A C 2.508 180.088 177.584 -0.006 0.000 1.182 90 A CA 2.537 54.570 52.037 -0.005 0.000 0.633 90 A CB -1.084 17.913 19.000 -0.004 0.000 0.819 90 A HN 1.178 nan 8.150 nan 0.000 0.448 91 A N -1.043 121.775 122.820 -0.004 0.000 1.930 91 A HA -0.120 4.200 4.320 0.000 0.000 0.217 91 A C 1.960 179.541 177.584 -0.005 0.000 1.175 91 A CA 1.584 53.619 52.037 -0.003 0.000 0.627 91 A CB -0.402 18.599 19.000 0.001 0.000 0.815 91 A HN 0.463 nan 8.150 nan 0.000 0.443 92 E N -0.045 120.153 120.200 -0.004 0.000 2.118 92 E HA -0.184 4.166 4.350 0.000 0.000 0.195 92 E C 2.097 178.691 176.600 -0.010 0.000 0.992 92 E CA 1.005 57.402 56.400 -0.005 0.000 0.804 92 E CB -0.231 29.467 29.700 -0.003 0.000 0.741 92 E HN 0.591 nan 8.360 nan 0.000 0.458 93 Q N 0.205 119.998 119.800 -0.012 0.000 2.226 93 Q HA -0.088 4.252 4.340 0.000 0.000 0.204 93 Q C 2.502 178.487 176.000 -0.025 0.000 0.975 93 Q CA 0.492 56.285 55.803 -0.017 0.000 0.866 93 Q CB -0.306 28.422 28.738 -0.016 0.000 0.915 93 Q HN 0.386 nan 8.270 nan 0.000 0.440 94 L N 0.687 121.895 121.223 -0.024 0.000 2.051 94 L HA -0.278 4.062 4.340 0.000 0.000 0.214 94 L C 2.339 179.181 176.870 -0.048 0.000 1.076 94 L CA 1.598 56.417 54.840 -0.035 0.000 0.758 94 L CB -0.616 41.428 42.059 -0.025 0.000 0.890 94 L HN 0.224 nan 8.230 nan 0.000 0.433 95 K N -0.244 120.137 120.400 -0.033 0.000 2.113 95 K HA -0.216 4.104 4.320 0.000 0.000 0.208 95 K C 2.100 178.672 176.600 -0.047 0.000 1.047 95 K CA 2.047 58.315 56.287 -0.031 0.000 0.928 95 K CB -0.627 31.867 32.500 -0.010 0.000 0.716 95 K HN 0.571 nan 8.250 nan 0.000 0.446 96 T N -1.015 113.512 114.554 -0.045 0.000 2.720 96 T HA -0.156 4.194 4.350 0.000 0.000 0.268 96 T C 2.072 176.724 174.700 -0.080 0.000 1.037 96 T CA 1.907 63.977 62.100 -0.050 0.000 1.144 96 T CB -0.785 68.059 68.868 -0.040 0.000 0.864 96 T HN 0.097 nan 8.240 nan 0.000 0.444 97 T N 1.599 116.095 114.554 -0.097 0.000 2.708 97 T HA -0.118 4.232 4.350 0.000 0.000 0.266 97 T C 2.388 176.956 174.700 -0.220 0.000 1.037 97 T CA 1.430 63.443 62.100 -0.145 0.000 1.146 97 T CB -1.053 67.730 68.868 -0.142 0.000 0.865 97 T HN 0.577 nan 8.240 nan 0.000 0.435 98 C N 1.923 121.089 119.300 -0.222 0.000 2.398 98 C HA -0.146 4.314 4.460 0.000 0.000 0.276 98 C C 2.657 177.396 174.990 -0.419 0.000 1.222 98 C CA 0.802 59.598 59.018 -0.370 0.000 1.746 98 C CB -1.662 25.954 27.740 -0.206 0.000 2.039 98 C HN 0.651 nan 8.230 nan 0.000 0.470 99 N N 1.308 119.916 118.700 -0.152 0.000 2.106 99 N HA -0.081 4.659 4.740 0.000 0.000 0.188 99 N C 2.002 177.475 175.510 -0.061 0.000 1.029 99 N CA 1.223 54.252 53.050 -0.036 0.000 0.848 99 N CB -0.321 38.165 38.487 -0.001 0.000 1.007 99 N HN 0.523 nan 8.380 nan 0.000 0.423 100 A N 0.809 123.570 122.820 -0.098 0.000 1.884 100 A HA -0.289 4.031 4.320 0.000 0.000 0.219 100 A C 2.551 180.068 177.584 -0.112 0.000 1.197 100 A CA 1.740 53.719 52.037 -0.095 0.000 0.637 100 A CB -1.399 17.543 19.000 -0.096 0.000 0.827 100 A HN 0.596 nan 8.150 nan 0.000 0.450 101 C N -1.169 118.041 119.300 -0.149 0.000 2.440 101 C HA -0.062 4.398 4.460 0.000 0.000 0.278 101 C C 2.535 177.545 174.990 0.033 0.000 1.295 101 C CA 1.261 60.229 59.018 -0.083 0.000 1.738 101 C CB -1.668 25.938 27.740 -0.224 0.000 1.987 101 C HN 0.737 nan 8.230 nan 0.000 0.492 102 H N -0.643 118.416 119.070 -0.019 0.000 2.353 102 H HA -0.145 4.411 4.556 0.000 0.000 0.300 102 H C 2.443 177.749 175.328 -0.035 0.000 1.090 102 H CA 1.542 57.594 56.048 0.006 0.000 1.327 102 H CB 0.037 29.801 29.762 0.003 0.000 1.383 102 H HN 0.452 nan 8.280 nan 0.000 0.508 103 Q N 1.069 120.899 119.800 0.049 0.000 2.096 103 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 103 Q C 2.109 178.034 176.000 -0.124 0.000 0.982 103 Q CA 1.451 57.233 55.803 -0.035 0.000 0.850 103 Q CB -0.118 28.587 28.738 -0.055 0.000 0.901 103 Q HN 0.440 nan 8.270 nan 0.000 0.422 104 K N -1.130 119.098 120.400 -0.286 0.000 2.076 104 K HA -0.061 4.259 4.320 0.000 0.000 0.204 104 K C 1.298 177.579 176.600 -0.532 0.000 1.051 104 K CA 1.099 57.000 56.287 -0.644 0.000 0.949 104 K CB 0.155 31.849 32.500 -1.343 0.000 0.726 104 K HN 0.247 nan 8.250 nan 0.000 0.443 105 Y N -1.229 119.139 120.300 0.114 0.000 2.540 105 Y HA 0.241 4.791 4.550 0.000 0.000 0.257 105 Y C 0.880 176.851 175.900 0.119 0.000 1.090 105 Y CA -0.874 57.298 58.100 0.121 0.000 1.242 105 Y CB 0.765 39.351 38.460 0.211 0.000 1.325 105 Y HN -0.166 nan 8.280 nan 0.000 0.544 106 R N 0.000 120.635 120.500 0.224 0.000 2.786 106 R HA 0.000 4.340 4.340 0.000 0.000 0.208 106 R CA 0.000 56.190 56.100 0.150 0.000 0.921 106 R CB 0.000 30.355 30.300 0.092 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535