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 2j00_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.339 55.300 0.064 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 R N -0.405 120.120 120.500 0.043 0.000 2.664 2 R HA 0.539 4.879 4.340 0.000 0.000 0.266 2 R C -1.173 174.965 176.300 -0.269 0.000 1.046 2 R CA -1.011 54.991 56.100 -0.163 0.000 0.885 2 R CB 2.934 33.043 30.300 -0.319 0.000 1.254 2 R HN 0.636 nan 8.270 nan 0.000 0.465 3 R N 1.832 122.119 120.500 -0.355 0.000 2.265 3 R HA 0.340 4.680 4.340 0.000 0.000 0.314 3 R C -1.258 174.797 176.300 -0.407 0.000 1.053 3 R CA 0.086 56.042 56.100 -0.239 0.000 0.931 3 R CB 0.519 30.746 30.300 -0.122 0.000 1.024 3 R HN 0.455 nan 8.270 nan 0.000 0.457 4 Y N 1.103 121.375 120.300 -0.047 0.000 2.477 4 Y HA 0.227 4.777 4.550 0.000 0.000 0.347 4 Y C -0.246 175.568 175.900 -0.143 0.000 0.981 4 Y CA -0.881 57.178 58.100 -0.068 0.000 1.033 4 Y CB 2.310 40.729 38.460 -0.067 0.000 1.245 4 Y HN 0.485 nan 8.280 nan 0.000 0.455 5 E N 2.314 122.529 120.200 0.026 0.000 2.373 5 E HA 0.311 4.661 4.350 0.000 0.000 0.233 5 E C -0.943 175.541 176.600 -0.194 0.000 1.035 5 E CA -0.391 55.879 56.400 -0.218 0.000 0.930 5 E CB 0.778 30.478 29.700 0.000 0.000 1.278 5 E HN 0.344 nan 8.360 nan 0.000 0.452 6 V N 2.673 122.460 119.914 -0.213 0.000 2.901 6 V HA -0.038 4.082 4.120 0.000 0.000 0.307 6 V C 0.515 176.562 176.094 -0.079 0.000 1.084 6 V CA 0.329 62.549 62.300 -0.134 0.000 1.184 6 V CB 0.370 32.088 31.823 -0.174 0.000 0.941 6 V HN 0.588 nan 8.190 nan 0.000 0.493 7 N N 3.626 122.339 118.700 0.021 0.000 2.225 7 N HA 0.696 5.436 4.740 0.000 0.000 0.298 7 N C -1.216 174.348 175.510 0.090 0.000 1.076 7 N CA -0.650 52.480 53.050 0.134 0.000 0.792 7 N CB 2.676 41.282 38.487 0.199 0.000 1.498 7 N HN 0.456 nan 8.380 nan 0.000 0.474 8 I N 0.900 121.546 120.570 0.126 0.000 3.074 8 I HA 0.561 4.731 4.170 0.000 0.000 0.310 8 I C -0.890 175.212 176.117 -0.025 0.000 1.153 8 I CA -1.030 60.301 61.300 0.052 0.000 0.993 8 I CB 2.560 40.603 38.000 0.072 0.000 1.237 8 I HN 0.074 nan 8.210 nan 0.000 0.443 9 V N 3.931 123.790 119.914 -0.091 0.000 2.851 9 V HA 0.507 4.627 4.120 0.000 0.000 0.307 9 V C -1.064 174.980 176.094 -0.083 0.000 1.129 9 V CA -0.456 61.705 62.300 -0.232 0.000 0.932 9 V CB 2.464 34.045 31.823 -0.403 0.000 1.024 9 V HN 0.370 nan 8.190 nan 0.000 0.426 10 L N 2.433 123.648 121.223 -0.014 0.000 2.333 10 L HA 0.577 4.917 4.340 0.000 0.000 0.263 10 L C 0.307 177.179 176.870 0.003 0.000 1.014 10 L CA -0.624 54.224 54.840 0.013 0.000 0.820 10 L CB 1.367 43.447 42.059 0.035 0.000 1.352 10 L HN 0.605 nan 8.230 nan 0.000 0.421 11 N N 3.388 122.076 118.700 -0.019 0.000 2.386 11 N HA -0.030 4.710 4.740 0.000 0.000 0.273 11 N C -1.661 173.841 175.510 -0.013 0.000 1.331 11 N CA -0.692 52.347 53.050 -0.017 0.000 0.891 11 N CB 0.910 39.382 38.487 -0.025 0.000 1.139 11 N HN 0.383 nan 8.380 nan 0.000 0.487 12 P HA -0.136 nan 4.420 nan 0.000 0.216 12 P C -0.131 177.175 177.300 0.010 0.000 1.150 12 P CA 1.111 64.242 63.100 0.051 0.000 0.837 12 P CB 0.223 31.966 31.700 0.072 0.000 0.786 13 N N 0.944 119.643 118.700 -0.001 0.000 3.254 13 N HA 0.183 4.923 4.740 0.000 0.000 0.308 13 N C -0.129 175.363 175.510 -0.030 0.000 1.281 13 N CA 0.412 53.456 53.050 -0.010 0.000 1.212 13 N CB -0.256 38.229 38.487 -0.002 0.000 1.478 13 N HN 0.302 nan 8.380 nan 0.000 0.548 14 L N 0.341 121.531 121.223 -0.055 0.000 2.370 14 L HA 0.374 4.714 4.340 0.000 0.000 0.266 14 L C -0.077 176.747 176.870 -0.075 0.000 1.002 14 L CA -1.327 53.471 54.840 -0.070 0.000 0.818 14 L CB 1.992 43.988 42.059 -0.104 0.000 1.325 14 L HN 0.149 nan 8.230 nan 0.000 0.418 15 D N 0.430 120.796 120.400 -0.057 0.000 2.344 15 D HA 0.019 4.659 4.640 0.000 0.000 0.244 15 D C 0.975 177.235 176.300 -0.067 0.000 1.134 15 D CA -0.600 53.371 54.000 -0.048 0.000 0.930 15 D CB 0.729 41.510 40.800 -0.032 0.000 1.175 15 D HN 0.528 nan 8.370 nan 0.000 0.437 16 Q N 1.231 120.998 119.800 -0.055 0.000 2.308 16 Q HA -0.178 4.162 4.340 0.000 0.000 0.209 16 Q C 1.152 177.122 176.000 -0.050 0.000 0.985 16 Q CA 1.322 57.089 55.803 -0.060 0.000 0.881 16 Q CB -0.726 27.995 28.738 -0.028 0.000 0.917 16 Q HN 0.458 nan 8.270 nan 0.000 0.443 17 S N 1.490 117.166 115.700 -0.039 0.000 2.329 17 S HA -0.123 4.347 4.470 0.000 0.000 0.215 17 S C 1.949 176.526 174.600 -0.038 0.000 1.031 17 S CA 0.991 59.173 58.200 -0.030 0.000 0.985 17 S CB -0.232 62.955 63.200 -0.022 0.000 0.917 17 S HN 0.440 nan 8.310 nan 0.000 0.441 18 Q N 0.822 120.596 119.800 -0.043 0.000 2.065 18 Q HA -0.244 4.096 4.340 0.000 0.000 0.213 18 Q C 2.279 178.243 176.000 -0.060 0.000 1.012 18 Q CA 1.946 57.721 55.803 -0.047 0.000 0.876 18 Q CB -0.600 28.108 28.738 -0.050 0.000 0.954 18 Q HN 0.463 nan 8.270 nan 0.000 0.413 19 L N 0.262 121.429 121.223 -0.094 0.000 2.013 19 L HA -0.227 4.113 4.340 0.000 0.000 0.212 19 L C 2.278 179.106 176.870 -0.070 0.000 1.073 19 L CA 1.621 56.383 54.840 -0.129 0.000 0.753 19 L CB -0.464 41.443 42.059 -0.254 0.000 0.890 19 L HN 0.262 nan 8.230 nan 0.000 0.432 20 A N -0.251 122.539 122.820 -0.050 0.000 2.084 20 A HA -0.199 4.121 4.320 0.000 0.000 0.221 20 A C 2.065 179.646 177.584 -0.006 0.000 1.161 20 A CA 1.695 53.723 52.037 -0.015 0.000 0.653 20 A CB -0.604 18.389 19.000 -0.011 0.000 0.802 20 A HN 0.480 nan 8.150 nan 0.000 0.457 21 L N -0.439 120.773 121.223 -0.018 0.000 1.993 21 L HA -0.076 4.264 4.340 0.000 0.000 0.206 21 L C 2.543 179.408 176.870 -0.008 0.000 1.074 21 L CA 1.638 56.470 54.840 -0.013 0.000 0.746 21 L CB -1.833 40.215 42.059 -0.020 0.000 0.896 21 L HN 0.371 nan 8.230 nan 0.000 0.435 22 E N 0.658 120.850 120.200 -0.013 0.000 2.136 22 E HA -0.257 4.093 4.350 0.000 0.000 0.202 22 E C 2.062 178.674 176.600 0.020 0.000 1.019 22 E CA 1.266 57.664 56.400 -0.004 0.000 0.819 22 E CB -0.259 29.435 29.700 -0.010 0.000 0.739 22 E HN 0.479 nan 8.360 nan 0.000 0.458 23 K N 0.539 120.963 120.400 0.041 0.000 2.026 23 K HA -0.180 4.140 4.320 0.000 0.000 0.208 23 K C 2.262 178.898 176.600 0.061 0.000 1.048 23 K CA 1.279 57.620 56.287 0.089 0.000 0.929 23 K CB -0.208 32.353 32.500 0.101 0.000 0.713 23 K HN 0.221 nan 8.250 nan 0.000 0.439 24 E N 1.108 121.327 120.200 0.032 0.000 2.070 24 E HA -0.240 4.110 4.350 0.000 0.000 0.197 24 E C 1.969 178.568 176.600 -0.002 0.000 1.004 24 E CA 1.293 57.702 56.400 0.016 0.000 0.805 24 E CB 0.067 29.769 29.700 0.004 0.000 0.744 24 E HN 0.084 nan 8.360 nan 0.000 0.451 25 I N 1.561 122.124 120.570 -0.012 0.000 2.039 25 I HA -0.331 3.839 4.170 0.000 0.000 0.233 25 I C 2.739 178.826 176.117 -0.050 0.000 1.040 25 I CA 1.343 62.623 61.300 -0.033 0.000 1.308 25 I CB -1.480 36.501 38.000 -0.032 0.000 1.035 25 I HN 0.289 nan 8.210 nan 0.000 0.392 26 I N 0.529 121.071 120.570 -0.047 0.000 2.147 26 I HA -0.389 3.781 4.170 0.000 0.000 0.245 26 I C 2.755 178.806 176.117 -0.110 0.000 1.059 26 I CA 1.520 62.761 61.300 -0.097 0.000 1.320 26 I CB -0.644 37.298 38.000 -0.098 0.000 1.021 26 I HN 0.406 nan 8.210 nan 0.000 0.415 27 Q N 0.629 120.411 119.800 -0.031 0.000 2.061 27 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 27 Q C 2.364 178.339 176.000 -0.041 0.000 0.984 27 Q CA 1.752 57.556 55.803 0.001 0.000 0.846 27 Q CB -0.430 28.339 28.738 0.052 0.000 0.902 27 Q HN 0.567 nan 8.270 nan 0.000 0.421 28 R N 0.337 120.804 120.500 -0.055 0.000 2.073 28 R HA -0.092 4.248 4.340 0.000 0.000 0.234 28 R C 2.381 178.596 176.300 -0.143 0.000 1.134 28 R CA 1.178 57.227 56.100 -0.083 0.000 0.952 28 R CB -0.541 29.711 30.300 -0.079 0.000 0.850 28 R HN 0.267 nan 8.270 nan 0.000 0.433 29 A N 1.621 124.344 122.820 -0.162 0.000 1.869 29 A HA -0.230 4.090 4.320 0.000 0.000 0.218 29 A C 2.207 179.657 177.584 -0.222 0.000 1.203 29 A CA 1.704 53.599 52.037 -0.237 0.000 0.638 29 A CB -0.932 17.976 19.000 -0.154 0.000 0.831 29 A HN 0.223 nan 8.150 nan 0.000 0.450 30 L N -1.206 119.935 121.223 -0.136 0.000 2.043 30 L HA -0.264 4.076 4.340 0.000 0.000 0.212 30 L C 2.690 179.523 176.870 -0.062 0.000 1.075 30 L CA 2.071 56.861 54.840 -0.083 0.000 0.752 30 L CB -0.727 41.273 42.059 -0.099 0.000 0.891 30 L HN 0.579 nan 8.230 nan 0.000 0.432 31 E N 0.571 120.724 120.200 -0.078 0.000 2.058 31 E HA -0.231 4.119 4.350 0.000 0.000 0.194 31 E C 1.967 178.515 176.600 -0.087 0.000 0.997 31 E CA 1.533 57.897 56.400 -0.060 0.000 0.801 31 E CB -0.002 29.666 29.700 -0.054 0.000 0.746 31 E HN 0.512 nan 8.360 nan 0.000 0.450 32 N N -0.772 117.816 118.700 -0.186 0.000 2.069 32 N HA -0.173 4.567 4.740 0.000 0.000 0.191 32 N C 0.503 175.918 175.510 -0.159 0.000 1.031 32 N CA 0.875 53.772 53.050 -0.255 0.000 0.852 32 N CB -0.111 38.083 38.487 -0.489 0.000 1.018 32 N HN 0.245 nan 8.380 nan 0.000 0.423 33 Y N 0.906 121.179 120.300 -0.046 0.000 2.873 33 Y HA 0.163 4.713 4.550 0.000 0.000 0.375 33 Y C 1.336 177.210 175.900 -0.044 0.000 1.070 33 Y CA -0.879 57.190 58.100 -0.051 0.000 1.644 33 Y CB -0.156 38.260 38.460 -0.074 0.000 1.495 33 Y HN 0.088 nan 8.280 nan 0.000 0.494 34 G N 1.033 109.889 108.800 0.094 0.000 2.449 34 G HA2 -0.266 3.694 3.960 0.000 0.000 0.304 34 G HA3 -0.266 3.694 3.960 0.000 0.000 0.304 34 G C 0.288 175.216 174.900 0.048 0.000 0.962 34 G CA 0.300 45.433 45.100 0.055 0.000 0.943 34 G HN 0.638 nan 8.290 nan 0.000 0.514 35 A N -0.458 122.387 122.820 0.041 0.000 2.316 35 A HA 0.829 5.149 4.320 0.000 0.000 0.284 35 A C 0.608 178.210 177.584 0.031 0.000 1.115 35 A CA -0.242 51.814 52.037 0.032 0.000 0.812 35 A CB 0.748 19.755 19.000 0.011 0.000 1.064 35 A HN 0.716 nan 8.150 nan 0.000 0.489 36 R N 1.327 121.851 120.500 0.040 0.000 2.637 36 R HA 0.611 4.951 4.340 0.000 0.000 0.291 36 R C -1.797 174.533 176.300 0.051 0.000 0.963 36 R CA -0.461 55.664 56.100 0.043 0.000 0.901 36 R CB 1.663 31.988 30.300 0.042 0.000 1.160 36 R HN 0.502 nan 8.270 nan 0.000 0.457 37 V N 4.066 124.016 119.914 0.061 0.000 2.357 37 V HA 0.245 4.365 4.120 0.000 0.000 0.284 37 V C 0.517 176.651 176.094 0.068 0.000 1.018 37 V CA -0.588 61.759 62.300 0.079 0.000 0.841 37 V CB 1.329 33.228 31.823 0.127 0.000 0.991 37 V HN 0.925 nan 8.190 nan 0.000 0.437 38 E N 2.958 123.195 120.200 0.062 0.000 2.023 38 E HA 0.110 4.460 4.350 0.000 0.000 0.195 38 E C 0.569 177.224 176.600 0.091 0.000 0.964 38 E CA 0.383 56.825 56.400 0.069 0.000 0.845 38 E CB 0.333 30.075 29.700 0.070 0.000 0.813 38 E HN 0.580 nan 8.360 nan 0.000 0.476 39 K N 0.277 120.759 120.400 0.136 0.000 2.760 39 K HA 0.471 4.791 4.320 0.000 0.000 0.285 39 K C -0.747 175.963 176.600 0.183 0.000 1.016 39 K CA -0.480 55.931 56.287 0.207 0.000 1.087 39 K CB 1.454 34.198 32.500 0.406 0.000 1.427 39 K HN 0.029 nan 8.250 nan 0.000 0.524 40 V N 1.045 121.115 119.914 0.260 0.000 2.912 40 V HA 0.036 4.156 4.120 0.000 0.000 0.238 40 V C -2.323 173.827 176.094 0.094 0.000 1.859 40 V CA -0.433 61.926 62.300 0.099 0.000 0.800 40 V CB 1.065 32.775 31.823 -0.189 0.000 1.233 40 V HN 0.757 nan 8.190 nan 0.000 0.523 41 E N 4.818 125.133 120.200 0.191 0.000 2.255 41 E HA 0.303 4.653 4.350 0.000 0.000 0.245 41 E C -0.392 176.208 176.600 0.001 0.000 0.909 41 E CA -0.345 56.069 56.400 0.024 0.000 0.747 41 E CB 1.918 31.550 29.700 -0.114 0.000 1.215 41 E HN 0.751 nan 8.360 nan 0.000 0.424 42 E N 4.140 124.315 120.200 -0.041 0.000 1.842 42 E HA 0.002 4.352 4.350 0.000 0.000 0.278 42 E C 0.248 176.783 176.600 -0.110 0.000 1.171 42 E CA -0.233 56.137 56.400 -0.050 0.000 1.127 42 E CB 0.114 29.814 29.700 -0.001 0.000 1.100 42 E HN 0.425 nan 8.360 nan 0.000 0.456 43 L N 3.099 124.254 121.223 -0.115 0.000 2.721 43 L HA 0.026 4.366 4.340 0.000 0.000 0.241 43 L C 1.406 178.145 176.870 -0.219 0.000 1.168 43 L CA 1.281 56.030 54.840 -0.150 0.000 0.866 43 L CB -1.283 40.678 42.059 -0.164 0.000 0.996 43 L HN 0.730 nan 8.230 nan 0.000 0.451 44 G N -0.519 108.018 108.800 -0.439 0.000 2.578 44 G HA2 -0.361 3.599 3.960 0.000 0.000 0.313 44 G HA3 -0.361 3.599 3.960 0.000 0.000 0.313 44 G C 0.130 174.774 174.900 -0.427 0.000 1.324 44 G CA 0.168 44.765 45.100 -0.838 0.000 0.955 44 G HN 0.254 nan 8.290 nan 0.000 0.541 45 L N 0.554 121.744 121.223 -0.055 0.000 2.503 45 L HA 0.536 4.876 4.340 0.000 0.000 0.287 45 L C 1.019 177.938 176.870 0.081 0.000 1.252 45 L CA 1.058 55.981 54.840 0.139 0.000 0.835 45 L CB 0.286 42.445 42.059 0.167 0.000 1.099 45 L HN 0.856 nan 8.230 nan 0.000 0.516 46 R N 2.180 122.762 120.500 0.136 0.000 2.728 46 R HA 0.253 4.593 4.340 0.000 0.000 0.259 46 R C -1.267 175.079 176.300 0.077 0.000 1.057 46 R CA -0.857 55.264 56.100 0.034 0.000 0.908 46 R CB 1.335 31.534 30.300 -0.169 0.000 1.259 46 R HN 0.633 nan 8.270 nan 0.000 0.472 47 R N 2.737 123.242 120.500 0.008 0.000 2.220 47 R HA 0.311 4.651 4.340 0.000 0.000 0.340 47 R C 0.236 176.533 176.300 -0.005 0.000 1.076 47 R CA -0.302 55.805 56.100 0.011 0.000 0.920 47 R CB 0.328 30.625 30.300 -0.005 0.000 1.062 47 R HN 0.321 nan 8.270 nan 0.000 0.469 48 L N 1.724 122.950 121.223 0.005 0.000 2.483 48 L HA 0.019 4.359 4.340 0.000 0.000 0.275 48 L C 1.675 178.477 176.870 -0.114 0.000 1.220 48 L CA 0.012 54.809 54.840 -0.072 0.000 0.833 48 L CB 0.509 42.485 42.059 -0.139 0.000 1.102 48 L HN 0.715 nan 8.230 nan 0.000 0.490 49 A N 2.459 125.168 122.820 -0.184 0.000 1.929 49 A HA -0.052 4.268 4.320 0.000 0.000 0.216 49 A C 0.372 177.983 177.584 0.045 0.000 1.176 49 A CA 1.209 53.226 52.037 -0.033 0.000 0.628 49 A CB -0.263 18.800 19.000 0.105 0.000 0.816 49 A HN 0.698 nan 8.150 nan 0.000 0.444 50 Y N -2.815 117.515 120.300 0.050 0.000 2.553 50 Y HA 0.667 5.217 4.550 0.000 0.000 0.347 50 Y C -3.023 172.904 175.900 0.044 0.000 1.019 50 Y CA -4.037 54.088 58.100 0.041 0.000 1.032 50 Y CB 0.375 38.857 38.460 0.036 0.000 1.284 50 Y HN -0.113 nan 8.280 nan 0.000 0.466 51 P HA 0.044 nan 4.420 nan 0.000 0.263 51 P C -0.414 176.958 177.300 0.120 0.000 1.195 51 P CA 0.311 63.459 63.100 0.080 0.000 0.762 51 P CB 1.020 32.771 31.700 0.084 0.000 0.799 52 I N 3.163 123.759 120.570 0.043 0.000 2.316 52 I HA 0.213 4.383 4.170 0.000 0.000 0.286 52 I C 0.852 176.997 176.117 0.047 0.000 1.107 52 I CA -0.465 60.874 61.300 0.065 0.000 1.219 52 I CB -0.539 37.461 38.000 0.001 0.000 1.455 52 I HN 0.619 nan 8.210 nan 0.000 0.498 53 A N 5.672 128.529 122.820 0.061 0.000 2.917 53 A HA -0.189 4.131 4.320 0.000 0.000 0.286 53 A C 1.155 178.758 177.584 0.031 0.000 1.435 53 A CA 1.015 53.075 52.037 0.040 0.000 0.737 53 A CB -1.308 17.708 19.000 0.027 0.000 1.049 53 A HN 0.674 nan 8.150 nan 0.000 0.483 54 K N -1.240 119.183 120.400 0.038 0.000 10.645 54 K HA -0.174 4.146 4.320 0.000 0.000 0.521 54 K C -0.113 176.504 176.600 0.028 0.000 0.402 54 K CA 1.621 57.927 56.287 0.031 0.000 1.938 54 K CB -1.911 30.602 32.500 0.023 0.000 0.754 54 K HN 0.905 nan 8.250 nan 0.000 1.186 55 D N 4.534 124.947 120.400 0.021 0.000 2.554 55 D HA -0.005 4.635 4.640 0.000 0.000 0.251 55 D C -1.545 174.765 176.300 0.016 0.000 1.213 55 D CA -0.200 53.811 54.000 0.019 0.000 0.900 55 D CB 0.525 41.335 40.800 0.016 0.000 1.135 55 D HN 0.191 nan 8.370 nan 0.000 0.522 56 P HA -0.008 nan 4.420 nan 0.000 0.255 56 P C -0.409 176.900 177.300 0.014 0.000 1.427 56 P CA 0.275 63.381 63.100 0.009 0.000 0.863 56 P CB 0.511 32.222 31.700 0.017 0.000 1.444 57 Q N -0.633 119.185 119.800 0.030 0.000 2.451 57 Q HA 0.762 5.102 4.340 0.000 0.000 0.281 57 Q C -0.314 175.730 176.000 0.073 0.000 1.099 57 Q CA -0.943 54.899 55.803 0.064 0.000 0.806 57 Q CB 2.518 31.297 28.738 0.067 0.000 1.419 57 Q HN -0.016 nan 8.270 nan 0.000 0.427 58 G N 0.434 109.321 108.800 0.144 0.000 2.753 58 G HA2 0.383 4.343 3.960 0.000 0.000 0.297 58 G HA3 0.383 4.343 3.960 0.000 0.000 0.297 58 G C -2.239 172.735 174.900 0.124 0.000 1.430 58 G CA -0.430 44.702 45.100 0.052 0.000 1.040 58 G HN 0.417 nan 8.290 nan 0.000 0.530 59 Y N 1.484 121.731 120.300 -0.089 0.000 2.335 59 Y HA 0.665 5.215 4.550 0.000 0.000 0.331 59 Y C -0.726 175.103 175.900 -0.119 0.000 1.094 59 Y CA -0.442 57.667 58.100 0.016 0.000 1.253 59 Y CB 0.719 39.184 38.460 0.009 0.000 1.203 59 Y HN 0.340 nan 8.280 nan 0.000 0.508 60 F N 5.572 125.355 119.950 -0.278 0.000 2.508 60 F HA 0.614 5.141 4.527 0.000 0.000 0.325 60 F C -1.005 174.731 175.800 -0.106 0.000 1.090 60 F CA -0.742 57.194 58.000 -0.107 0.000 0.945 60 F CB 1.282 40.233 39.000 -0.083 0.000 1.156 60 F HN 0.233 nan 8.300 nan 0.000 0.463 61 L N 1.074 122.454 121.223 0.261 0.000 2.250 61 L HA 0.650 4.990 4.340 0.000 0.000 0.252 61 L C -1.754 175.384 176.870 0.447 0.000 1.054 61 L CA -0.966 54.046 54.840 0.287 0.000 0.856 61 L CB 2.149 44.468 42.059 0.433 0.000 1.443 61 L HN 0.730 nan 8.230 nan 0.000 0.427 62 W N 0.718 122.105 121.300 0.145 0.000 4.117 62 W HA 0.483 5.143 4.660 -0.000 0.000 0.297 62 W C -2.263 174.352 176.519 0.159 0.000 1.208 62 W CA -0.528 56.946 57.345 0.215 0.000 1.327 62 W CB 0.706 30.224 29.460 0.096 0.000 1.178 62 W HN 0.312 nan 8.180 nan 0.000 0.457 63 Y N 4.962 125.025 120.300 -0.395 0.000 2.326 63 Y HA 0.298 4.848 4.550 0.000 0.000 0.329 63 Y C 0.456 175.911 175.900 -0.742 0.000 0.973 63 Y CA -1.230 56.647 58.100 -0.372 0.000 1.162 63 Y CB 1.917 40.285 38.460 -0.154 0.000 1.147 63 Y HN 0.269 nan 8.280 nan 0.000 0.456 64 Q N 4.173 123.554 119.800 -0.698 0.000 2.296 64 Q HA 0.475 4.815 4.340 0.000 0.000 0.262 64 Q C -0.824 175.091 176.000 -0.143 0.000 0.981 64 Q CA -0.393 55.095 55.803 -0.525 0.000 0.905 64 Q CB 1.054 29.657 28.738 -0.224 0.000 1.186 64 Q HN 0.688 nan 8.270 nan 0.000 0.399 65 V N 0.426 120.299 119.914 -0.069 0.000 3.130 65 V HA 0.646 4.766 4.120 0.000 0.000 0.310 65 V C -1.258 174.890 176.094 0.090 0.000 1.158 65 V CA -1.039 61.276 62.300 0.024 0.000 1.029 65 V CB 2.078 33.914 31.823 0.021 0.000 1.057 65 V HN 0.857 nan 8.190 nan 0.000 0.436 66 E N 2.544 122.800 120.200 0.093 0.000 2.220 66 E HA 0.748 5.098 4.350 0.000 0.000 0.256 66 E C -0.931 175.742 176.600 0.122 0.000 0.881 66 E CA -0.687 55.781 56.400 0.113 0.000 0.766 66 E CB 1.658 31.392 29.700 0.058 0.000 1.187 66 E HN 0.936 nan 8.360 nan 0.000 0.419 67 M N 2.111 121.826 119.600 0.191 0.000 2.622 67 M HA 0.610 5.090 4.480 0.000 0.000 0.276 67 M C -2.732 173.652 176.300 0.139 0.000 1.265 67 M CA -2.311 53.059 55.300 0.116 0.000 0.850 67 M CB 2.318 34.944 32.600 0.042 0.000 1.720 67 M HN 0.032 nan 8.290 nan 0.000 0.465 68 P HA -0.056 nan 4.420 nan 0.000 0.256 68 P C 0.390 177.717 177.300 0.045 0.000 1.189 68 P CA 0.485 63.617 63.100 0.053 0.000 0.808 68 P CB 0.165 31.878 31.700 0.022 0.000 0.793 69 E N 4.833 125.101 120.200 0.114 0.000 2.277 69 E HA -0.312 4.038 4.350 0.000 0.000 0.216 69 E C 0.894 177.509 176.600 0.025 0.000 1.068 69 E CA 2.263 58.746 56.400 0.139 0.000 0.866 69 E CB -1.102 28.667 29.700 0.115 0.000 0.749 69 E HN 0.563 nan 8.360 nan 0.000 0.465 70 D N 1.126 121.518 120.400 -0.013 0.000 2.091 70 D HA -0.174 4.466 4.640 0.000 0.000 0.199 70 D C 2.077 178.306 176.300 -0.118 0.000 0.980 70 D CA 0.844 54.813 54.000 -0.052 0.000 0.831 70 D CB -0.737 40.039 40.800 -0.041 0.000 0.987 70 D HN 0.211 nan 8.370 nan 0.000 0.460 71 R N 0.504 120.916 120.500 -0.146 0.000 2.193 71 R HA -0.040 4.300 4.340 0.000 0.000 0.229 71 R C 2.483 178.583 176.300 -0.333 0.000 1.110 71 R CA 0.464 56.404 56.100 -0.268 0.000 0.988 71 R CB -0.539 29.607 30.300 -0.257 0.000 0.871 71 R HN 0.124 nan 8.270 nan 0.000 0.458 72 V N 1.966 121.709 119.914 -0.286 0.000 2.353 72 V HA -0.392 3.728 4.120 0.000 0.000 0.260 72 V C 1.700 177.607 176.094 -0.310 0.000 1.091 72 V CA 2.068 64.137 62.300 -0.385 0.000 1.088 72 V CB -0.316 31.203 31.823 -0.507 0.000 0.672 72 V HN 0.436 nan 8.190 nan 0.000 0.455 73 N N -0.412 118.142 118.700 -0.243 0.000 2.132 73 N HA -0.109 4.631 4.740 0.000 0.000 0.187 73 N C 1.510 176.887 175.510 -0.221 0.000 1.038 73 N CA 1.598 54.535 53.050 -0.189 0.000 0.846 73 N CB -0.550 37.857 38.487 -0.133 0.000 1.012 73 N HN 0.582 nan 8.380 nan 0.000 0.429 74 D N 1.827 122.053 120.400 -0.289 0.000 2.248 74 D HA -0.241 4.399 4.640 0.000 0.000 0.189 74 D C 2.091 178.178 176.300 -0.354 0.000 1.011 74 D CA 0.974 54.762 54.000 -0.353 0.000 0.868 74 D CB -0.619 39.847 40.800 -0.557 0.000 0.931 74 D HN 0.214 nan 8.370 nan 0.000 0.449 75 L N 0.889 121.798 121.223 -0.525 0.000 1.971 75 L HA -0.236 4.104 4.340 0.000 0.000 0.215 75 L C 2.519 179.375 176.870 -0.023 0.000 1.072 75 L CA 2.418 57.202 54.840 -0.093 0.000 0.758 75 L CB -0.500 41.548 42.059 -0.019 0.000 0.889 75 L HN 0.045 nan 8.230 nan 0.000 0.433 76 A N 0.032 122.787 122.820 -0.107 0.000 1.909 76 A HA -0.397 3.923 4.320 0.000 0.000 0.221 76 A C 2.451 180.009 177.584 -0.042 0.000 1.223 76 A CA 2.706 54.695 52.037 -0.080 0.000 0.658 76 A CB -1.001 17.942 19.000 -0.095 0.000 0.831 76 A HN 0.642 nan 8.150 nan 0.000 0.462 77 R N -0.701 119.773 120.500 -0.043 0.000 2.070 77 R HA -0.216 4.124 4.340 0.000 0.000 0.233 77 R C 2.176 178.482 176.300 0.011 0.000 1.137 77 R CA 1.986 58.075 56.100 -0.019 0.000 0.945 77 R CB -0.409 29.876 30.300 -0.026 0.000 0.845 77 R HN 0.502 nan 8.270 nan 0.000 0.430 78 E N 0.750 120.984 120.200 0.057 0.000 2.108 78 E HA -0.224 4.126 4.350 0.000 0.000 0.203 78 E C 1.923 178.542 176.600 0.031 0.000 1.022 78 E CA 1.998 58.453 56.400 0.092 0.000 0.823 78 E CB -0.370 29.484 29.700 0.257 0.000 0.744 78 E HN 0.476 nan 8.360 nan 0.000 0.456 79 L N -0.193 121.039 121.223 0.015 0.000 2.265 79 L HA -0.133 4.207 4.340 0.000 0.000 0.215 79 L C 2.099 178.958 176.870 -0.019 0.000 1.117 79 L CA 1.336 56.164 54.840 -0.021 0.000 0.782 79 L CB -0.455 41.576 42.059 -0.046 0.000 0.914 79 L HN 0.138 nan 8.230 nan 0.000 0.441 80 R N -0.338 120.155 120.500 -0.011 0.000 2.334 80 R HA 0.158 4.498 4.340 0.000 0.000 0.216 80 R C 1.991 178.286 176.300 -0.007 0.000 0.905 80 R CA 0.124 56.218 56.100 -0.010 0.000 1.064 80 R CB -0.051 30.244 30.300 -0.009 0.000 1.046 80 R HN 0.318 nan 8.270 nan 0.000 0.508 81 I N 1.336 121.902 120.570 -0.005 0.000 2.118 81 I HA -0.251 3.919 4.170 0.000 0.000 0.241 81 I C 0.804 176.916 176.117 -0.008 0.000 1.070 81 I CA 1.230 62.527 61.300 -0.005 0.000 1.327 81 I CB -0.311 37.687 38.000 -0.004 0.000 1.034 81 I HN 0.013 nan 8.210 nan 0.000 0.405 82 R N 2.205 122.698 120.500 -0.012 0.000 2.585 82 R HA -0.043 4.297 4.340 0.000 0.000 0.275 82 R C 0.491 176.784 176.300 -0.012 0.000 1.018 82 R CA 0.218 56.310 56.100 -0.013 0.000 1.072 82 R CB -0.126 30.164 30.300 -0.017 0.000 0.953 82 R HN 0.230 nan 8.270 nan 0.000 0.419 83 D N 1.158 121.551 120.400 -0.011 0.000 2.277 83 D HA -0.063 4.577 4.640 0.000 0.000 0.208 83 D C 1.009 177.302 176.300 -0.012 0.000 0.962 83 D CA 0.834 54.829 54.000 -0.010 0.000 0.865 83 D CB 0.175 40.971 40.800 -0.008 0.000 0.939 83 D HN 0.408 nan 8.370 nan 0.000 0.510 84 N N 0.126 118.816 118.700 -0.016 0.000 2.396 84 N HA -0.051 4.689 4.740 0.000 0.000 0.180 84 N C 0.095 175.594 175.510 -0.018 0.000 1.028 84 N CA 0.198 53.236 53.050 -0.019 0.000 0.893 84 N CB 0.544 39.015 38.487 -0.026 0.000 0.967 84 N HN 0.043 nan 8.380 nan 0.000 0.440 85 V N 2.558 122.463 119.914 -0.016 0.000 2.370 85 V HA 0.129 4.249 4.120 0.000 0.000 0.257 85 V C 1.318 177.400 176.094 -0.019 0.000 1.064 85 V CA 0.042 62.331 62.300 -0.017 0.000 0.975 85 V CB 0.538 32.351 31.823 -0.015 0.000 1.067 85 V HN 0.092 nan 8.190 nan 0.000 0.485 86 R N 3.415 123.897 120.500 -0.029 0.000 2.297 86 R HA 0.284 4.624 4.340 0.000 0.000 0.197 86 R C 0.407 176.695 176.300 -0.020 0.000 0.943 86 R CA 0.185 56.270 56.100 -0.024 0.000 1.038 86 R CB 0.363 30.646 30.300 -0.030 0.000 0.957 86 R HN 0.487 nan 8.270 nan 0.000 0.484 87 R N -0.208 120.272 120.500 -0.032 0.000 2.664 87 R HA 0.366 4.706 4.340 0.000 0.000 0.260 87 R C -1.757 174.535 176.300 -0.013 0.000 1.062 87 R CA -0.565 55.526 56.100 -0.016 0.000 0.902 87 R CB 2.395 32.684 30.300 -0.019 0.000 1.258 87 R HN -0.169 nan 8.270 nan 0.000 0.465 88 V N 2.198 122.116 119.914 0.006 0.000 2.851 88 V HA 0.541 4.661 4.120 0.000 0.000 0.307 88 V C -0.478 175.630 176.094 0.024 0.000 1.129 88 V CA -0.727 61.578 62.300 0.007 0.000 0.932 88 V CB 2.393 34.208 31.823 -0.013 0.000 1.024 88 V HN 0.802 nan 8.190 nan 0.000 0.426 89 M N 4.590 124.212 119.600 0.038 0.000 2.542 89 M HA 0.411 4.891 4.480 0.000 0.000 0.273 89 M C -1.368 174.960 176.300 0.046 0.000 1.296 89 M CA -0.168 55.163 55.300 0.051 0.000 0.631 89 M CB 1.025 33.679 32.600 0.089 0.000 1.747 89 M HN 0.501 nan 8.290 nan 0.000 0.378 90 V N 2.432 122.350 119.914 0.007 0.000 2.763 90 V HA 0.278 4.398 4.120 0.000 0.000 0.306 90 V C 0.121 176.248 176.094 0.055 0.000 1.059 90 V CA 0.097 62.393 62.300 -0.006 0.000 1.138 90 V CB 1.162 32.935 31.823 -0.082 0.000 0.940 90 V HN 0.553 nan 8.190 nan 0.000 0.489 91 V N 3.565 123.547 119.914 0.112 0.000 3.120 91 V HA 0.382 4.502 4.120 0.000 0.000 0.303 91 V C -0.308 175.916 176.094 0.217 0.000 1.238 91 V CA -1.250 61.140 62.300 0.151 0.000 1.008 91 V CB 2.308 34.204 31.823 0.121 0.000 1.064 91 V HN 0.881 nan 8.190 nan 0.000 0.434 92 K N 1.496 121.988 120.400 0.152 0.000 2.249 92 K HA 0.480 4.800 4.320 0.000 0.000 0.280 92 K C 0.040 176.631 176.600 -0.014 0.000 1.033 92 K CA -0.110 56.169 56.287 -0.013 0.000 0.946 92 K CB 0.918 33.375 32.500 -0.072 0.000 1.005 92 K HN 0.778 nan 8.250 nan 0.000 0.469 93 S N 2.827 118.491 115.700 -0.060 0.000 2.585 93 S HA 0.130 4.600 4.470 0.000 0.000 0.273 93 S C -0.647 173.951 174.600 -0.002 0.000 1.339 93 S CA -0.536 57.668 58.200 0.007 0.000 1.028 93 S CB 1.024 64.230 63.200 0.010 0.000 0.906 93 S HN 0.562 nan 8.310 nan 0.000 0.528 94 Q N 0.720 120.542 119.800 0.037 0.000 2.331 94 Q HA 0.270 4.610 4.340 0.000 0.000 0.272 94 Q C -1.182 174.849 176.000 0.052 0.000 1.062 94 Q CA -0.560 55.258 55.803 0.025 0.000 0.806 94 Q CB 2.084 30.834 28.738 0.020 0.000 1.312 94 Q HN 0.592 nan 8.270 nan 0.000 0.431 95 E N 2.956 123.184 120.200 0.046 0.000 2.366 95 E HA 0.098 4.448 4.350 0.000 0.000 0.266 95 E C -2.087 174.574 176.600 0.101 0.000 1.015 95 E CA -1.371 55.069 56.400 0.066 0.000 0.906 95 E CB -0.140 29.594 29.700 0.057 0.000 0.979 95 E HN 0.305 nan 8.360 nan 0.000 0.443 96 P HA -0.154 nan 4.420 nan 0.000 0.268 96 P C -1.129 176.294 177.300 0.205 0.000 1.171 96 P CA 0.784 63.956 63.100 0.120 0.000 0.761 96 P CB 0.218 31.959 31.700 0.068 0.000 0.786 97 F N 3.850 123.805 119.950 0.008 0.000 2.671 97 F HA 0.437 4.964 4.527 0.000 0.000 0.332 97 F C -1.341 174.460 175.800 0.003 0.000 1.189 97 F CA -0.893 57.110 58.000 0.006 0.000 0.988 97 F CB 0.776 39.781 39.000 0.008 0.000 1.258 97 F HN 0.009 nan 8.300 nan 0.000 0.471 98 L N 3.416 124.425 121.223 -0.356 0.000 2.283 98 L HA 1.032 5.372 4.340 0.000 0.000 0.259 98 L C -0.513 176.143 176.870 -0.356 0.000 1.027 98 L CA -1.693 52.991 54.840 -0.261 0.000 0.828 98 L CB 0.517 42.494 42.059 -0.138 0.000 1.380 98 L HN 0.529 nan 8.230 nan 0.000 0.425 99 A N -0.197 122.501 122.820 -0.203 0.000 2.282 99 A HA 0.638 4.958 4.320 0.000 0.000 0.319 99 A C 0.091 177.601 177.584 -0.123 0.000 1.121 99 A CA -0.258 51.680 52.037 -0.165 0.000 0.836 99 A CB -0.256 18.687 19.000 -0.095 0.000 1.146 99 A HN 0.969 nan 8.150 nan 0.000 0.494 100 N N -0.898 117.740 118.700 -0.103 0.000 2.746 100 N HA -0.149 4.591 4.740 0.000 0.000 0.250 100 N C 0.344 175.804 175.510 -0.083 0.000 1.055 100 N CA -0.042 52.962 53.050 -0.076 0.000 0.699 100 N CB -1.245 37.208 38.487 -0.058 0.000 0.919 100 N HN 1.140 nan 8.380 nan 0.000 0.548 101 A N 0.000 122.759 122.820 -0.102 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.979 52.037 -0.096 0.000 0.836 101 A CB 0.000 18.935 19.000 -0.109 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486