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 2zpn_1_C DATA FIRST_RESID 4 DATA SEQUENCE TFKSEYPFEK RKAESERIAD RFKNRIPVIC EKAEKSDIPE IDKRKYLVPA DATA SEQUENCE DLTVGQFVYV IRKRIMLPPE KAIFIFVNDT LPPTAALMSA IYQEHKDKDG DATA SEQUENCE FLYVTYSG 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.845 174.700 0.242 0.000 1.109 4 T CA 0.000 62.206 62.100 0.176 0.000 1.349 4 T CB 0.000 68.965 68.868 0.162 0.000 0.612 5 F N 1.875 121.928 119.950 0.172 0.000 2.063 5 F HA 0.004 4.516 4.527 -0.026 0.000 0.298 5 F C 2.445 178.404 175.800 0.264 0.000 1.109 5 F CA 2.015 60.156 58.000 0.235 0.000 1.212 5 F CB -0.219 38.870 39.000 0.150 0.000 0.973 5 F HN 0.688 nan 8.300 nan 0.000 0.480 6 K N -0.377 120.220 120.400 0.328 0.000 2.209 6 K HA -0.137 4.165 4.320 -0.029 0.000 0.204 6 K C 2.291 178.937 176.600 0.077 0.000 1.048 6 K CA 1.409 57.801 56.287 0.175 0.000 0.940 6 K CB -0.307 32.268 32.500 0.125 0.000 0.729 6 K HN 0.427 nan 8.250 nan 0.000 0.451 7 S N 0.499 116.233 115.700 0.056 0.000 2.395 7 S HA -0.126 4.327 4.470 -0.029 0.000 0.225 7 S C 1.948 176.506 174.600 -0.070 0.000 1.027 7 S CA 0.765 58.967 58.200 0.002 0.000 0.965 7 S CB 0.020 63.225 63.200 0.007 0.000 0.812 7 S HN 0.310 nan 8.310 nan 0.000 0.482 8 E N -0.395 119.729 120.200 -0.127 0.000 2.358 8 E HA 0.061 4.394 4.350 -0.029 0.000 0.195 8 E C -0.808 175.399 176.600 -0.655 0.000 1.010 8 E CA 0.354 56.523 56.400 -0.385 0.000 0.856 8 E CB 0.181 29.605 29.700 -0.460 0.000 0.795 8 E HN 0.702 nan 8.360 nan 0.000 0.504 9 Y N -0.121 120.034 120.300 -0.242 0.000 2.524 9 Y HA 0.387 4.920 4.550 -0.028 0.000 0.347 9 Y C -2.366 173.462 175.900 -0.120 0.000 1.005 9 Y CA -2.845 55.110 58.100 -0.242 0.000 1.025 9 Y CB 1.811 39.989 38.460 -0.470 0.000 1.275 9 Y HN -0.081 nan 8.280 nan 0.000 0.460 10 P HA 0.104 nan 4.420 nan 0.000 0.282 10 P C 0.663 178.066 177.300 0.171 0.000 1.249 10 P CA -0.268 62.908 63.100 0.126 0.000 0.806 10 P CB 1.261 33.020 31.700 0.099 0.000 0.984 11 F N 2.900 122.895 119.950 0.076 0.000 2.037 11 F HA -0.330 4.180 4.527 -0.028 0.000 0.296 11 F C 2.256 178.123 175.800 0.112 0.000 1.132 11 F CA 2.459 60.520 58.000 0.100 0.000 1.211 11 F CB -0.859 38.188 39.000 0.078 0.000 0.951 11 F HN 0.334 nan 8.300 nan 0.000 0.503 12 E N 0.291 120.578 120.200 0.145 0.000 2.147 12 E HA -0.258 4.075 4.350 -0.029 0.000 0.199 12 E C 2.301 178.880 176.600 -0.036 0.000 1.005 12 E CA 2.528 58.945 56.400 0.028 0.000 0.810 12 E CB -0.473 29.311 29.700 0.138 0.000 0.736 12 E HN 0.518 nan 8.360 nan 0.000 0.460 13 K N 0.545 120.954 120.400 0.015 0.000 2.155 13 K HA -0.033 4.270 4.320 -0.029 0.000 0.203 13 K C 2.091 178.700 176.600 0.016 0.000 1.052 13 K CA 1.354 57.656 56.287 0.027 0.000 0.948 13 K CB -0.425 32.115 32.500 0.067 0.000 0.728 13 K HN 0.107 nan 8.250 nan 0.000 0.448 14 R N -0.085 120.415 120.500 -0.000 0.000 2.075 14 R HA -0.040 4.283 4.340 -0.029 0.000 0.226 14 R C 3.132 179.525 176.300 0.155 0.000 1.114 14 R CA 1.470 57.656 56.100 0.143 0.000 0.972 14 R CB -0.282 30.122 30.300 0.174 0.000 0.869 14 R HN 0.483 nan 8.270 nan 0.000 0.437 15 K N 1.118 121.422 120.400 -0.159 0.000 2.063 15 K HA -0.025 4.278 4.320 -0.029 0.000 0.208 15 K C 2.067 178.621 176.600 -0.077 0.000 1.048 15 K CA 1.608 57.777 56.287 -0.197 0.000 0.928 15 K CB -1.019 31.229 32.500 -0.420 0.000 0.713 15 K HN 0.335 nan 8.250 nan 0.000 0.442 16 A N 0.539 123.329 122.820 -0.050 0.000 2.125 16 A HA -0.110 4.193 4.320 -0.029 0.000 0.219 16 A C 2.114 179.702 177.584 0.006 0.000 1.156 16 A CA 1.739 53.768 52.037 -0.014 0.000 0.671 16 A CB -0.238 18.762 19.000 0.001 0.000 0.794 16 A HN 0.726 nan 8.150 nan 0.000 0.459 17 E N -0.332 119.896 120.200 0.047 0.000 2.122 17 E HA -0.064 4.269 4.350 -0.029 0.000 0.190 17 E C 2.087 178.656 176.600 -0.052 0.000 0.977 17 E CA 0.852 57.301 56.400 0.082 0.000 0.820 17 E CB 0.114 29.971 29.700 0.262 0.000 0.770 17 E HN 0.634 nan 8.360 nan 0.000 0.462 18 S N 1.171 116.748 115.700 -0.205 0.000 2.348 18 S HA -0.180 4.273 4.470 -0.029 0.000 0.221 18 S C 1.723 176.210 174.600 -0.188 0.000 1.033 18 S CA 1.241 59.183 58.200 -0.430 0.000 1.010 18 S CB -0.360 62.593 63.200 -0.413 0.000 0.891 18 S HN 0.304 nan 8.310 nan 0.000 0.442 19 E N 1.151 121.291 120.200 -0.101 0.000 2.097 19 E HA -0.184 4.149 4.350 -0.029 0.000 0.196 19 E C 2.342 178.921 176.600 -0.035 0.000 1.000 19 E CA 0.714 57.084 56.400 -0.049 0.000 0.804 19 E CB -0.206 29.477 29.700 -0.028 0.000 0.740 19 E HN 0.266 nan 8.360 nan 0.000 0.454 20 R N 0.595 121.079 120.500 -0.027 0.000 2.103 20 R HA -0.183 4.140 4.340 -0.029 0.000 0.242 20 R C 2.271 178.579 176.300 0.013 0.000 1.142 20 R CA 1.159 57.254 56.100 -0.008 0.000 0.960 20 R CB -0.190 30.117 30.300 0.012 0.000 0.858 20 R HN 0.202 nan 8.270 nan 0.000 0.439 21 I N 0.284 120.868 120.570 0.023 0.000 2.252 21 I HA -0.185 3.968 4.170 -0.029 0.000 0.245 21 I C 2.478 178.654 176.117 0.099 0.000 1.102 21 I CA 1.253 62.625 61.300 0.121 0.000 1.385 21 I CB -1.409 36.585 38.000 -0.010 0.000 1.064 21 I HN 0.140 nan 8.210 nan 0.000 0.414 22 A N 0.467 123.285 122.820 -0.004 0.000 1.978 22 A HA -0.209 4.094 4.320 -0.029 0.000 0.220 22 A C 1.906 179.488 177.584 -0.003 0.000 1.170 22 A CA 1.907 53.938 52.037 -0.010 0.000 0.636 22 A CB -0.457 18.529 19.000 -0.023 0.000 0.810 22 A HN 0.414 nan 8.150 nan 0.000 0.448 23 D N -0.959 119.430 120.400 -0.019 0.000 2.216 23 D HA -0.013 4.610 4.640 -0.029 0.000 0.208 23 D C 2.149 178.390 176.300 -0.098 0.000 0.960 23 D CA 0.730 54.703 54.000 -0.045 0.000 0.861 23 D CB -0.258 40.515 40.800 -0.045 0.000 0.985 23 D HN 0.432 nan 8.370 nan 0.000 0.493 24 R N -0.609 119.800 120.500 -0.153 0.000 2.161 24 R HA 0.107 4.430 4.340 -0.029 0.000 0.213 24 R C 0.172 176.099 176.300 -0.622 0.000 1.055 24 R CA 0.467 56.318 56.100 -0.416 0.000 0.996 24 R CB 0.259 30.219 30.300 -0.567 0.000 0.901 24 R HN 0.098 nan 8.270 nan 0.000 0.456 25 F N -0.888 119.034 119.950 -0.047 0.000 2.532 25 F HA 0.313 4.824 4.527 -0.027 0.000 0.321 25 F C 1.267 177.036 175.800 -0.051 0.000 1.089 25 F CA -0.678 57.294 58.000 -0.047 0.000 0.926 25 F CB 1.417 40.385 39.000 -0.054 0.000 1.168 25 F HN -0.217 nan 8.300 nan 0.000 0.459 26 K N 1.016 121.497 120.400 0.136 0.000 1.973 26 K HA -0.005 4.298 4.320 -0.029 0.000 0.210 26 K C 0.599 177.221 176.600 0.036 0.000 1.045 26 K CA 1.643 57.965 56.287 0.058 0.000 0.937 26 K CB -0.463 32.061 32.500 0.040 0.000 0.721 26 K HN 0.652 nan 8.250 nan 0.000 0.438 27 N N 1.118 119.836 118.700 0.030 0.000 2.818 27 N HA 0.189 4.912 4.740 -0.029 0.000 0.301 27 N C -1.205 174.270 175.510 -0.058 0.000 1.821 27 N CA -0.253 52.785 53.050 -0.020 0.000 0.930 27 N CB 0.898 39.375 38.487 -0.017 0.000 1.263 27 N HN 0.197 nan 8.380 nan 0.000 0.487 28 R N 0.638 121.087 120.500 -0.084 0.000 2.670 28 R HA 0.565 4.888 4.340 -0.029 0.000 0.289 28 R C -0.073 176.086 176.300 -0.235 0.000 0.965 28 R CA -0.574 55.429 56.100 -0.162 0.000 0.899 28 R CB 1.936 32.092 30.300 -0.240 0.000 1.173 28 R HN 0.187 nan 8.270 nan 0.000 0.456 29 I N 4.229 124.644 120.570 -0.258 0.000 2.362 29 I HA 0.272 4.425 4.170 -0.029 0.000 0.289 29 I C -1.960 174.005 176.117 -0.253 0.000 0.994 29 I CA -2.221 58.857 61.300 -0.369 0.000 1.158 29 I CB 2.343 40.136 38.000 -0.346 0.000 1.315 29 I HN 0.157 nan 8.210 nan 0.000 0.451 30 P HA 0.129 nan 4.420 nan 0.000 0.274 30 P C -0.698 176.619 177.300 0.028 0.000 1.291 30 P CA 0.001 62.998 63.100 -0.171 0.000 0.815 30 P CB 0.916 32.305 31.700 -0.518 0.000 0.897 31 V N 5.950 125.905 119.914 0.068 0.000 2.495 31 V HA 0.369 4.471 4.120 -0.029 0.000 0.298 31 V C 0.453 176.545 176.094 -0.003 0.000 1.031 31 V CA -0.753 61.570 62.300 0.038 0.000 0.871 31 V CB 2.158 33.966 31.823 -0.025 0.000 0.988 31 V HN 0.390 nan 8.190 nan 0.000 0.432 32 I N 3.786 124.215 120.570 -0.234 0.000 2.339 32 I HA 0.390 4.542 4.170 -0.029 0.000 0.290 32 I C -0.211 175.841 176.117 -0.107 0.000 0.994 32 I CA -0.160 60.887 61.300 -0.421 0.000 1.191 32 I CB 1.308 38.675 38.000 -1.054 0.000 1.343 32 I HN 0.744 nan 8.210 nan 0.000 0.458 33 C N 7.750 127.122 119.300 0.120 0.000 2.381 33 C HA 0.646 5.089 4.460 -0.029 0.000 0.328 33 C C -0.301 174.875 174.990 0.312 0.000 1.190 33 C CA -0.154 59.008 59.018 0.240 0.000 1.369 33 C CB 0.322 28.234 27.740 0.287 0.000 2.029 33 C HN 0.917 nan 8.230 nan 0.000 0.448 34 E N 3.098 123.476 120.200 0.297 0.000 2.378 34 E HA 0.409 4.741 4.350 -0.029 0.000 0.265 34 E C -1.396 175.283 176.600 0.131 0.000 0.932 34 E CA -0.947 55.609 56.400 0.259 0.000 0.795 34 E CB 1.887 31.695 29.700 0.181 0.000 1.296 34 E HN 0.625 nan 8.360 nan 0.000 0.438 35 K N 0.666 121.002 120.400 -0.106 0.000 2.174 35 K HA 0.455 4.758 4.320 -0.029 0.000 0.275 35 K C -0.630 175.832 176.600 -0.229 0.000 1.015 35 K CA -0.378 55.587 56.287 -0.535 0.000 0.933 35 K CB 1.042 33.215 32.500 -0.546 0.000 1.025 35 K HN 0.597 nan 8.250 nan 0.000 0.463 36 A N 2.886 125.573 122.820 -0.223 0.000 2.520 36 A HA 0.009 4.312 4.320 -0.029 0.000 0.245 36 A C 0.631 178.153 177.584 -0.103 0.000 1.072 36 A CA -0.065 51.905 52.037 -0.113 0.000 0.761 36 A CB 0.355 19.293 19.000 -0.103 0.000 1.004 36 A HN 0.935 nan 8.150 nan 0.000 0.499 37 E N 1.866 122.027 120.200 -0.064 0.000 2.533 37 E HA -0.055 4.278 4.350 -0.029 0.000 0.203 37 E C 1.460 178.034 176.600 -0.043 0.000 1.101 37 E CA 1.808 58.180 56.400 -0.046 0.000 0.894 37 E CB -0.248 29.436 29.700 -0.027 0.000 0.843 37 E HN 0.740 nan 8.360 nan 0.000 0.552 38 K N -0.473 119.896 120.400 -0.051 0.000 2.391 38 K HA 0.232 4.535 4.320 -0.029 0.000 0.197 38 K C 1.077 177.662 176.600 -0.026 0.000 1.087 38 K CA 0.449 56.716 56.287 -0.035 0.000 1.012 38 K CB 0.178 32.656 32.500 -0.036 0.000 0.925 38 K HN 0.098 nan 8.250 nan 0.000 0.547 39 S N 0.695 116.371 115.700 -0.040 0.000 2.564 39 S HA 0.393 4.846 4.470 -0.029 0.000 0.278 39 S C 0.993 175.578 174.600 -0.025 0.000 1.333 39 S CA 0.439 58.622 58.200 -0.028 0.000 1.048 39 S CB 0.675 63.840 63.200 -0.059 0.000 0.900 39 S HN 0.617 nan 8.310 nan 0.000 0.505 40 D N 3.268 123.664 120.400 -0.006 0.000 2.339 40 D HA 0.227 4.849 4.640 -0.029 0.000 0.217 40 D C 0.857 177.161 176.300 0.006 0.000 1.050 40 D CA 0.241 54.241 54.000 -0.000 0.000 0.856 40 D CB -0.549 40.254 40.800 0.005 0.000 0.922 40 D HN 0.757 nan 8.370 nan 0.000 0.518 41 I N -3.093 117.483 120.570 0.009 0.000 3.060 41 I HA 0.461 4.614 4.170 -0.029 0.000 0.285 41 I C -2.432 173.717 176.117 0.053 0.000 1.190 41 I CA -1.896 59.425 61.300 0.035 0.000 1.363 41 I CB 0.044 38.083 38.000 0.066 0.000 1.396 41 I HN -0.215 nan 8.210 nan 0.000 0.607 42 P HA 0.023 nan 4.420 nan 0.000 0.266 42 P C -0.956 176.423 177.300 0.132 0.000 1.195 42 P CA 0.064 63.208 63.100 0.074 0.000 0.768 42 P CB 0.406 32.137 31.700 0.051 0.000 0.838 43 E N 3.395 123.659 120.200 0.106 0.000 2.092 43 E HA 0.222 4.555 4.350 -0.029 0.000 0.271 43 E C 0.014 176.699 176.600 0.142 0.000 0.919 43 E CA -0.621 55.868 56.400 0.148 0.000 0.760 43 E CB 0.486 30.237 29.700 0.085 0.000 1.106 43 E HN 0.340 nan 8.360 nan 0.000 0.408 44 I N 2.983 123.669 120.570 0.194 0.000 3.161 44 I HA -0.140 4.013 4.170 -0.029 0.000 0.284 44 I C 1.367 177.551 176.117 0.112 0.000 1.252 44 I CA 0.418 61.794 61.300 0.127 0.000 1.374 44 I CB 0.285 38.367 38.000 0.137 0.000 1.359 44 I HN 0.624 nan 8.210 nan 0.000 0.606 45 D N 2.051 122.495 120.400 0.073 0.000 2.355 45 D HA 0.039 4.662 4.640 -0.029 0.000 0.206 45 D C 0.166 176.497 176.300 0.053 0.000 1.010 45 D CA 0.879 54.914 54.000 0.059 0.000 0.875 45 D CB 0.438 41.258 40.800 0.034 0.000 0.966 45 D HN 0.273 nan 8.370 nan 0.000 0.512 46 K N 0.450 120.870 120.400 0.033 0.000 2.221 46 K HA 0.335 4.638 4.320 -0.029 0.000 0.258 46 K C 0.708 177.312 176.600 0.007 0.000 0.944 46 K CA -0.615 55.650 56.287 -0.038 0.000 0.823 46 K CB 2.066 34.462 32.500 -0.174 0.000 1.113 46 K HN 0.011 nan 8.250 nan 0.000 0.431 47 R N 0.974 121.473 120.500 -0.001 0.000 2.419 47 R HA 0.166 4.489 4.340 -0.029 0.000 0.235 47 R C -0.087 176.200 176.300 -0.023 0.000 0.899 47 R CA -0.089 56.082 56.100 0.118 0.000 1.048 47 R CB 0.394 30.759 30.300 0.109 0.000 1.182 47 R HN 0.284 nan 8.270 nan 0.000 0.544 48 K N 1.530 121.775 120.400 -0.258 0.000 2.276 48 K HA 0.266 4.569 4.320 -0.029 0.000 0.285 48 K C -1.341 175.018 176.600 -0.401 0.000 1.062 48 K CA -0.228 55.892 56.287 -0.278 0.000 0.918 48 K CB 0.829 33.192 32.500 -0.227 0.000 1.055 48 K HN -0.063 nan 8.250 nan 0.000 0.477 49 Y N 1.596 121.870 120.300 -0.044 0.000 2.446 49 Y HA 0.308 4.841 4.550 -0.029 0.000 0.345 49 Y C -0.340 175.536 175.900 -0.039 0.000 0.984 49 Y CA -1.070 57.027 58.100 -0.005 0.000 1.058 49 Y CB 1.538 40.060 38.460 0.104 0.000 1.220 49 Y HN 0.377 nan 8.280 nan 0.000 0.455 50 L N 5.456 126.703 121.223 0.040 0.000 2.264 50 L HA 0.662 4.985 4.340 -0.029 0.000 0.287 50 L C -0.727 176.120 176.870 -0.038 0.000 1.039 50 L CA -0.591 54.197 54.840 -0.087 0.000 0.829 50 L CB 0.380 42.297 42.059 -0.236 0.000 1.211 50 L HN 0.474 nan 8.230 nan 0.000 0.427 51 V N 3.561 123.454 119.914 -0.036 0.000 2.667 51 V HA 0.779 4.882 4.120 -0.029 0.000 0.308 51 V C -2.570 173.485 176.094 -0.066 0.000 1.048 51 V CA -2.432 59.862 62.300 -0.010 0.000 0.928 51 V CB 1.380 33.221 31.823 0.030 0.000 1.004 51 V HN 0.594 nan 8.190 nan 0.000 0.444 52 P HA 0.292 nan 4.420 nan 0.000 0.271 52 P C 0.703 177.975 177.300 -0.047 0.000 1.216 52 P CA 0.444 63.518 63.100 -0.043 0.000 0.776 52 P CB 1.207 32.898 31.700 -0.016 0.000 0.881 53 A N 2.982 125.770 122.820 -0.054 0.000 1.908 53 A HA -0.193 4.110 4.320 -0.029 0.000 0.218 53 A C 1.313 178.883 177.584 -0.023 0.000 1.181 53 A CA 1.872 53.879 52.037 -0.050 0.000 0.627 53 A CB -1.055 17.919 19.000 -0.042 0.000 0.818 53 A HN 0.472 nan 8.150 nan 0.000 0.445 54 D N -0.913 119.479 120.400 -0.014 0.000 2.336 54 D HA 0.233 4.856 4.640 -0.029 0.000 0.228 54 D C 0.004 176.306 176.300 0.004 0.000 1.120 54 D CA -0.187 53.812 54.000 -0.003 0.000 0.839 54 D CB -0.191 40.608 40.800 -0.002 0.000 0.932 54 D HN 0.344 nan 8.370 nan 0.000 0.509 55 L N 1.440 122.667 121.223 0.006 0.000 2.380 55 L HA 0.215 4.538 4.340 -0.029 0.000 0.273 55 L C 0.649 177.536 176.870 0.028 0.000 1.138 55 L CA 0.037 54.894 54.840 0.028 0.000 0.832 55 L CB 0.764 42.852 42.059 0.049 0.000 1.124 55 L HN -0.019 nan 8.230 nan 0.000 0.454 56 T N 1.111 115.690 114.554 0.042 0.000 2.927 56 T HA 0.356 4.689 4.350 -0.029 0.000 0.281 56 T C 1.232 175.972 174.700 0.068 0.000 0.998 56 T CA -0.532 61.591 62.100 0.038 0.000 1.019 56 T CB 1.291 70.176 68.868 0.028 0.000 1.061 56 T HN 0.355 nan 8.240 nan 0.000 0.518 57 V N 2.062 122.006 119.914 0.050 0.000 2.407 57 V HA -0.027 4.076 4.120 -0.029 0.000 0.248 57 V C 2.870 179.032 176.094 0.113 0.000 1.055 57 V CA 2.382 64.726 62.300 0.073 0.000 1.049 57 V CB -1.567 30.275 31.823 0.031 0.000 0.662 57 V HN 1.118 nan 8.190 nan 0.000 0.455 58 G N -0.612 108.232 108.800 0.073 0.000 2.480 58 G HA2 -0.308 3.635 3.960 -0.029 0.000 0.216 58 G HA3 -0.308 3.635 3.960 -0.029 0.000 0.216 58 G C 1.467 176.424 174.900 0.096 0.000 1.200 58 G CA 0.987 46.127 45.100 0.067 0.000 0.782 58 G HN 0.558 nan 8.290 nan 0.000 0.554 59 Q N -0.847 119.007 119.800 0.090 0.000 2.135 59 Q HA -0.094 4.229 4.340 -0.029 0.000 0.204 59 Q C 2.242 178.324 176.000 0.136 0.000 0.981 59 Q CA 1.212 57.084 55.803 0.114 0.000 0.856 59 Q CB -0.272 28.512 28.738 0.076 0.000 0.902 59 Q HN 0.523 nan 8.270 nan 0.000 0.425 60 F N 0.633 120.576 119.950 -0.012 0.000 2.113 60 F HA -0.191 4.316 4.527 -0.033 0.000 0.297 60 F C 2.008 177.745 175.800 -0.105 0.000 1.103 60 F CA 0.967 58.920 58.000 -0.079 0.000 1.248 60 F CB -0.154 38.787 39.000 -0.098 0.000 0.999 60 F HN -0.203 nan 8.300 nan 0.000 0.475 61 V N -0.261 119.687 119.914 0.056 0.000 2.332 61 V HA -0.345 3.757 4.120 -0.029 0.000 0.248 61 V C 2.097 178.107 176.094 -0.140 0.000 1.055 61 V CA 2.235 64.507 62.300 -0.048 0.000 1.038 61 V CB -1.226 30.619 31.823 0.036 0.000 0.651 61 V HN 0.539 nan 8.190 nan 0.000 0.450 62 Y N 0.711 120.919 120.300 -0.153 0.000 2.165 62 Y HA -0.232 4.315 4.550 -0.006 0.000 0.286 62 Y C 2.393 178.167 175.900 -0.210 0.000 1.155 62 Y CA 1.797 59.809 58.100 -0.148 0.000 1.164 62 Y CB -0.458 37.944 38.460 -0.096 0.000 0.978 62 Y HN 0.042 nan 8.280 nan 0.000 0.513 63 V N 0.206 119.878 119.914 -0.403 0.000 2.332 63 V HA -0.327 3.776 4.120 -0.029 0.000 0.248 63 V C 2.377 178.140 176.094 -0.553 0.000 1.055 63 V CA 1.793 63.797 62.300 -0.493 0.000 1.038 63 V CB -0.699 30.857 31.823 -0.445 0.000 0.651 63 V HN 0.399 nan 8.190 nan 0.000 0.450 64 I N -0.144 120.037 120.570 -0.649 0.000 2.226 64 I HA -0.175 3.978 4.170 -0.029 0.000 0.245 64 I C 2.607 178.447 176.117 -0.462 0.000 1.100 64 I CA 1.504 62.426 61.300 -0.630 0.000 1.374 64 I CB -1.305 36.229 38.000 -0.778 0.000 1.057 64 I HN 0.317 nan 8.210 nan 0.000 0.413 65 R N 0.481 120.735 120.500 -0.410 0.000 2.083 65 R HA -0.177 4.145 4.340 -0.029 0.000 0.237 65 R C 2.214 178.324 176.300 -0.316 0.000 1.137 65 R CA 1.131 57.044 56.100 -0.312 0.000 0.951 65 R CB -0.181 29.965 30.300 -0.257 0.000 0.851 65 R HN 0.239 nan 8.270 nan 0.000 0.434 66 K N 0.412 120.547 120.400 -0.442 0.000 2.097 66 K HA -0.109 4.194 4.320 -0.029 0.000 0.205 66 K C 1.981 178.436 176.600 -0.241 0.000 1.050 66 K CA 1.082 57.153 56.287 -0.361 0.000 0.938 66 K CB -0.291 31.921 32.500 -0.479 0.000 0.718 66 K HN 0.001 nan 8.250 nan 0.000 0.442 67 R N 1.352 121.700 120.500 -0.253 0.000 2.105 67 R HA -0.051 4.272 4.340 -0.029 0.000 0.239 67 R C 1.789 178.014 176.300 -0.125 0.000 1.135 67 R CA 1.240 57.236 56.100 -0.173 0.000 0.967 67 R CB -0.169 30.021 30.300 -0.182 0.000 0.861 67 R HN 0.383 nan 8.270 nan 0.000 0.442 68 I N -2.828 117.659 120.570 -0.139 0.000 3.816 68 I HA 0.241 4.394 4.170 -0.029 0.000 0.334 68 I C -0.057 176.017 176.117 -0.072 0.000 1.551 68 I CA -0.450 60.801 61.300 -0.081 0.000 1.153 68 I CB 0.141 38.109 38.000 -0.054 0.000 1.197 68 I HN 0.084 nan 8.210 nan 0.000 0.439 69 M N 2.110 121.656 119.600 -0.089 0.000 2.351 69 M HA -0.211 4.252 4.480 -0.029 0.000 0.181 69 M C -1.461 174.803 176.300 -0.061 0.000 0.852 69 M CA 0.586 55.843 55.300 -0.073 0.000 0.520 69 M CB -0.314 32.257 32.600 -0.049 0.000 1.076 69 M HN 0.561 nan 8.290 nan 0.000 0.881 70 L N 4.823 125.999 121.223 -0.078 0.000 2.290 70 L HA 0.502 4.825 4.340 -0.029 0.000 0.284 70 L C -1.848 174.991 176.870 -0.052 0.000 1.078 70 L CA -1.222 53.581 54.840 -0.062 0.000 0.815 70 L CB 1.075 43.086 42.059 -0.081 0.000 1.162 70 L HN 0.244 nan 8.230 nan 0.000 0.435 71 P HA 0.031 nan 4.420 nan 0.000 0.261 71 P C -1.949 175.336 177.300 -0.025 0.000 1.183 71 P CA -0.742 62.343 63.100 -0.025 0.000 0.761 71 P CB 0.064 31.754 31.700 -0.018 0.000 0.785 72 P HA -0.240 nan 4.420 nan 0.000 0.218 72 P C 0.782 178.078 177.300 -0.006 0.000 1.146 72 P CA 1.604 64.700 63.100 -0.007 0.000 0.820 72 P CB 0.233 31.936 31.700 0.005 0.000 0.778 73 E N 0.933 121.129 120.200 -0.006 0.000 1.996 73 E HA -0.063 4.270 4.350 -0.029 0.000 0.197 73 E C 1.256 177.850 176.600 -0.010 0.000 1.002 73 E CA 0.766 57.165 56.400 -0.002 0.000 0.840 73 E CB -1.433 28.267 29.700 0.000 0.000 0.786 73 E HN 0.088 nan 8.360 nan 0.000 0.469 74 K N 1.601 121.990 120.400 -0.019 0.000 2.578 74 K HA 0.206 4.509 4.320 -0.029 0.000 0.279 74 K C -0.018 176.538 176.600 -0.073 0.000 0.983 74 K CA 0.742 57.006 56.287 -0.037 0.000 1.078 74 K CB -0.572 31.903 32.500 -0.041 0.000 0.852 74 K HN 0.433 nan 8.250 nan 0.000 0.490 75 A N 1.625 124.374 122.820 -0.120 0.000 2.311 75 A HA 0.888 5.191 4.320 -0.029 0.000 0.334 75 A C -0.189 177.085 177.584 -0.516 0.000 1.139 75 A CA -0.630 51.269 52.037 -0.230 0.000 0.830 75 A CB 0.966 19.892 19.000 -0.124 0.000 1.234 75 A HN 1.263 nan 8.150 nan 0.000 0.483 76 I N -0.150 120.061 120.570 -0.599 0.000 2.828 76 I HA 0.773 4.926 4.170 -0.029 0.000 0.302 76 I C -1.847 173.847 176.117 -0.707 0.000 1.101 76 I CA -0.948 59.975 61.300 -0.630 0.000 1.031 76 I CB 1.773 39.638 38.000 -0.226 0.000 1.231 76 I HN 0.560 nan 8.210 nan 0.000 0.427 77 F N 6.106 126.077 119.950 0.036 0.000 2.588 77 F HA 0.600 5.109 4.527 -0.030 0.000 0.314 77 F C -0.447 175.246 175.800 -0.179 0.000 1.069 77 F CA -0.906 57.005 58.000 -0.148 0.000 0.931 77 F CB 1.610 40.451 39.000 -0.265 0.000 1.260 77 F HN 0.098 nan 8.300 nan 0.000 0.465 78 I N 2.667 123.139 120.570 -0.163 0.000 2.439 78 I HA 0.384 4.537 4.170 -0.029 0.000 0.285 78 I C -1.339 174.604 176.117 -0.290 0.000 1.021 78 I CA -0.460 60.800 61.300 -0.066 0.000 1.091 78 I CB 1.183 39.233 38.000 0.083 0.000 1.242 78 I HN 0.352 nan 8.210 nan 0.000 0.439 79 F N 5.851 125.877 119.950 0.127 0.000 2.425 79 F HA 0.587 5.099 4.527 -0.025 0.000 0.331 79 F C 0.054 175.866 175.800 0.020 0.000 1.085 79 F CA -0.951 57.085 58.000 0.060 0.000 1.028 79 F CB 1.555 40.587 39.000 0.053 0.000 1.177 79 F HN -0.074 nan 8.300 nan 0.000 0.487 80 V N 1.643 121.636 119.914 0.131 0.000 2.419 80 V HA 0.420 4.522 4.120 -0.029 0.000 0.287 80 V C 0.098 176.155 176.094 -0.063 0.000 1.017 80 V CA -0.799 61.494 62.300 -0.013 0.000 0.844 80 V CB 0.531 32.257 31.823 -0.161 0.000 1.011 80 V HN 0.983 nan 8.190 nan 0.000 0.429 81 N N 3.275 121.976 118.700 0.002 0.000 2.696 81 N HA -0.215 4.508 4.740 -0.029 0.000 0.256 81 N C 0.476 175.996 175.510 0.016 0.000 1.031 81 N CA 0.946 53.994 53.050 -0.005 0.000 0.730 81 N CB -1.899 36.558 38.487 -0.049 0.000 0.894 81 N HN 0.959 nan 8.380 nan 0.000 0.544 82 D N -2.571 117.866 120.400 0.060 0.000 3.077 82 D HA -0.139 4.484 4.640 -0.029 0.000 0.217 82 D C -0.061 176.332 176.300 0.156 0.000 1.162 82 D CA 2.032 56.070 54.000 0.062 0.000 0.943 82 D CB -1.694 39.103 40.800 -0.005 0.000 1.122 82 D HN 1.028 nan 8.370 nan 0.000 0.413 83 T N 0.823 115.464 114.554 0.145 0.000 2.797 83 T HA 0.484 4.817 4.350 -0.029 0.000 0.279 83 T C 0.114 174.865 174.700 0.084 0.000 0.991 83 T CA -0.679 61.478 62.100 0.095 0.000 0.979 83 T CB 2.178 71.043 68.868 -0.006 0.000 0.943 83 T HN -0.029 nan 8.240 nan 0.000 0.444 84 L N 7.151 128.395 121.223 0.036 0.000 2.312 84 L HA 0.380 4.703 4.340 -0.029 0.000 0.287 84 L C -1.872 174.958 176.870 -0.065 0.000 1.091 84 L CA -1.727 53.050 54.840 -0.105 0.000 0.846 84 L CB 0.078 42.057 42.059 -0.133 0.000 1.219 84 L HN 0.402 nan 8.230 nan 0.000 0.439 85 P HA 0.366 nan 4.420 nan 0.000 0.281 85 P C -2.768 174.519 177.300 -0.022 0.000 1.249 85 P CA -1.494 61.589 63.100 -0.029 0.000 0.810 85 P CB 0.292 31.977 31.700 -0.025 0.000 1.008 86 P HA 0.005 nan 4.420 nan 0.000 0.271 86 P C 1.205 178.510 177.300 0.007 0.000 1.216 86 P CA 0.065 63.166 63.100 0.001 0.000 0.776 86 P CB 0.246 31.951 31.700 0.007 0.000 0.881 87 T N -0.321 114.240 114.554 0.012 0.000 2.869 87 T HA -0.181 4.151 4.350 -0.029 0.000 0.270 87 T C 1.537 176.248 174.700 0.019 0.000 1.082 87 T CA 1.271 63.383 62.100 0.020 0.000 1.123 87 T CB -0.593 68.288 68.868 0.022 0.000 0.856 87 T HN 0.419 nan 8.240 nan 0.000 0.499 88 A N 1.115 123.943 122.820 0.013 0.000 2.178 88 A HA 0.721 5.024 4.320 -0.029 0.000 0.211 88 A C 1.559 179.151 177.584 0.014 0.000 1.157 88 A CA 0.276 52.321 52.037 0.012 0.000 0.780 88 A CB -0.689 18.316 19.000 0.008 0.000 0.828 88 A HN 0.823 nan 8.150 nan 0.000 0.476 89 A N 0.415 123.245 122.820 0.016 0.000 2.546 89 A HA 0.422 4.724 4.320 -0.029 0.000 0.243 89 A C 0.226 177.820 177.584 0.017 0.000 1.063 89 A CA 0.049 52.097 52.037 0.020 0.000 0.757 89 A CB -0.298 18.717 19.000 0.024 0.000 0.991 89 A HN 0.470 nan 8.150 nan 0.000 0.503 90 L N 3.527 124.761 121.223 0.019 0.000 2.397 90 L HA 0.084 4.406 4.340 -0.029 0.000 0.271 90 L C 1.396 178.274 176.870 0.013 0.000 1.148 90 L CA -0.828 54.021 54.840 0.014 0.000 0.825 90 L CB 0.675 42.742 42.059 0.015 0.000 1.117 90 L HN 0.756 nan 8.230 nan 0.000 0.456 91 M N 0.872 120.468 119.600 -0.007 0.000 2.202 91 M HA -0.184 4.279 4.480 -0.029 0.000 0.262 91 M C 2.333 178.649 176.300 0.026 0.000 1.063 91 M CA 1.379 56.665 55.300 -0.024 0.000 1.097 91 M CB -1.206 31.351 32.600 -0.072 0.000 1.382 91 M HN 0.838 nan 8.290 nan 0.000 0.413 92 S N 0.338 116.050 115.700 0.019 0.000 2.359 92 S HA -0.129 4.323 4.470 -0.029 0.000 0.224 92 S C 2.022 176.682 174.600 0.102 0.000 1.035 92 S CA 1.687 59.914 58.200 0.045 0.000 1.018 92 S CB -0.121 63.091 63.200 0.019 0.000 0.876 92 S HN 0.509 nan 8.310 nan 0.000 0.448 93 A N 1.542 124.404 122.820 0.070 0.000 1.877 93 A HA 0.024 4.327 4.320 -0.029 0.000 0.216 93 A C 2.138 179.775 177.584 0.088 0.000 1.186 93 A CA 1.548 53.624 52.037 0.065 0.000 0.620 93 A CB -0.887 18.140 19.000 0.045 0.000 0.822 93 A HN 0.634 nan 8.150 nan 0.000 0.443 94 I N -1.835 118.803 120.570 0.113 0.000 2.248 94 I HA -0.312 3.841 4.170 -0.029 0.000 0.248 94 I C 2.489 178.723 176.117 0.195 0.000 1.107 94 I CA 2.017 63.426 61.300 0.181 0.000 1.373 94 I CB -0.503 37.571 38.000 0.123 0.000 1.055 94 I HN 0.573 nan 8.210 nan 0.000 0.418 95 Y N 1.766 122.090 120.300 0.039 0.000 2.145 95 Y HA -0.302 4.232 4.550 -0.027 0.000 0.286 95 Y C 2.701 178.613 175.900 0.019 0.000 1.145 95 Y CA 1.729 59.848 58.100 0.031 0.000 1.148 95 Y CB -0.207 38.251 38.460 -0.003 0.000 0.981 95 Y HN 0.132 nan 8.280 nan 0.000 0.507 96 Q N -0.136 119.688 119.800 0.041 0.000 2.226 96 Q HA -0.203 4.120 4.340 -0.029 0.000 0.204 96 Q C 1.638 177.539 176.000 -0.165 0.000 0.975 96 Q CA 1.915 57.676 55.803 -0.069 0.000 0.866 96 Q CB -0.012 28.739 28.738 0.022 0.000 0.915 96 Q HN 0.633 nan 8.270 nan 0.000 0.440 97 E N -1.503 118.577 120.200 -0.200 0.000 2.460 97 E HA 0.020 4.353 4.350 -0.029 0.000 0.200 97 E C 0.570 176.753 176.600 -0.695 0.000 1.011 97 E CA 0.209 56.343 56.400 -0.444 0.000 0.912 97 E CB 0.644 30.016 29.700 -0.547 0.000 0.953 97 E HN 0.379 nan 8.360 nan 0.000 0.494 98 H N -0.148 118.884 119.070 -0.063 0.000 3.650 98 H HA 0.073 4.612 4.556 -0.029 0.000 0.260 98 H C -0.032 175.275 175.328 -0.035 0.000 1.194 98 H CA -0.129 55.903 56.048 -0.027 0.000 1.135 98 H CB 0.406 30.181 29.762 0.021 0.000 1.612 98 H HN 0.037 nan 8.280 nan 0.000 0.703 99 K N 2.160 122.500 120.400 -0.099 0.000 2.559 99 K HA -0.047 4.255 4.320 -0.029 0.000 0.279 99 K C -0.255 176.380 176.600 0.058 0.000 0.967 99 K CA 0.294 56.505 56.287 -0.127 0.000 1.000 99 K CB 1.187 33.259 32.500 -0.713 0.000 0.890 99 K HN -0.054 nan 8.250 nan 0.000 0.501 100 D N 1.022 121.568 120.400 0.242 0.000 2.384 100 D HA 0.111 4.734 4.640 -0.029 0.000 0.244 100 D C 1.302 177.737 176.300 0.225 0.000 1.251 100 D CA 0.647 54.812 54.000 0.276 0.000 0.961 100 D CB 0.860 41.951 40.800 0.485 0.000 1.116 100 D HN 0.590 nan 8.370 nan 0.000 0.484 101 K N 0.421 120.974 120.400 0.255 0.000 2.365 101 K HA -0.053 4.249 4.320 -0.029 0.000 0.199 101 K C 1.138 177.988 176.600 0.416 0.000 1.045 101 K CA 1.688 58.151 56.287 0.293 0.000 0.962 101 K CB -0.708 31.952 32.500 0.268 0.000 0.759 101 K HN 0.699 nan 8.250 nan 0.000 0.469 102 D N -2.600 118.053 120.400 0.422 0.000 2.340 102 D HA 0.188 4.811 4.640 -0.029 0.000 0.220 102 D C 1.184 177.594 176.300 0.183 0.000 1.039 102 D CA 0.749 54.854 54.000 0.176 0.000 0.866 102 D CB 0.025 40.981 40.800 0.259 0.000 0.913 102 D HN 0.515 nan 8.370 nan 0.000 0.523 103 G N -1.034 107.886 108.800 0.201 0.000 2.195 103 G HA2 -0.260 3.683 3.960 -0.029 0.000 0.246 103 G HA3 -0.260 3.683 3.960 -0.029 0.000 0.246 103 G C 0.048 175.022 174.900 0.123 0.000 0.984 103 G CA 0.030 45.195 45.100 0.108 0.000 0.633 103 G HN 0.323 nan 8.290 nan 0.000 0.525 104 F N -0.461 119.620 119.950 0.218 0.000 2.380 104 F HA 0.753 5.263 4.527 -0.030 0.000 0.319 104 F C 0.477 176.373 175.800 0.160 0.000 1.113 104 F CA -0.912 57.159 58.000 0.118 0.000 1.056 104 F CB 1.264 40.181 39.000 -0.138 0.000 1.289 104 F HN 0.080 nan 8.300 nan 0.000 0.515 105 L N 2.348 123.731 121.223 0.266 0.000 2.316 105 L HA 0.431 4.754 4.340 -0.029 0.000 0.280 105 L C -1.668 175.204 176.870 0.004 0.000 1.006 105 L CA -0.653 54.313 54.840 0.211 0.000 0.836 105 L CB 0.000 42.193 42.059 0.222 0.000 1.221 105 L HN 0.315 nan 8.230 nan 0.000 0.418 106 Y N 4.331 124.707 120.300 0.126 0.000 2.327 106 Y HA 0.604 5.137 4.550 -0.027 0.000 0.336 106 Y C 0.125 176.063 175.900 0.064 0.000 1.035 106 Y CA -0.333 57.818 58.100 0.085 0.000 1.165 106 Y CB 1.474 39.990 38.460 0.093 0.000 1.181 106 Y HN 0.352 nan 8.280 nan 0.000 0.494 107 V N 3.031 123.025 119.914 0.135 0.000 2.789 107 V HA 0.563 4.666 4.120 -0.029 0.000 0.311 107 V C -0.353 175.878 176.094 0.227 0.000 1.073 107 V CA -0.749 61.632 62.300 0.135 0.000 0.921 107 V CB 2.570 34.393 31.823 -0.000 0.000 1.009 107 V HN 0.799 nan 8.190 nan 0.000 0.426 108 T N 3.591 118.311 114.554 0.277 0.000 2.908 108 T HA 0.743 5.076 4.350 -0.029 0.000 0.290 108 T C -1.239 173.722 174.700 0.436 0.000 1.034 108 T CA -0.398 61.885 62.100 0.306 0.000 1.010 108 T CB 1.626 70.621 68.868 0.213 0.000 1.068 108 T HN 0.691 nan 8.240 nan 0.000 0.481 109 Y N -0.403 120.043 120.300 0.244 0.000 2.605 109 Y HA 0.874 5.409 4.550 -0.025 0.000 0.343 109 Y C -0.174 175.858 175.900 0.221 0.000 1.036 109 Y CA -1.006 57.230 58.100 0.227 0.000 1.065 109 Y CB 1.568 40.092 38.460 0.107 0.000 1.288 109 Y HN 0.873 nan 8.280 nan 0.000 0.481 110 S N 0.403 116.275 115.700 0.286 0.000 2.660 110 S HA 0.802 5.255 4.470 -0.029 0.000 0.264 110 S C -0.926 173.718 174.600 0.073 0.000 1.131 110 S CA -0.479 57.809 58.200 0.147 0.000 0.846 110 S CB 0.834 64.149 63.200 0.192 0.000 1.151 110 S HN 1.691 nan 8.310 nan 0.000 0.486 111 G N 0.000 108.815 108.800 0.025 0.000 5.446 111 G HA2 0.000 3.943 3.960 -0.029 0.000 0.244 111 G HA3 0.000 3.943 3.960 -0.029 0.000 0.244 111 G CA 0.000 44.977 45.100 -0.206 0.000 0.502 111 G HN 0.000 nan 8.290 nan 0.000 0.925