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 1p4p_1_A DATA FIRST_RESID 157 DATA SEQUENCE SKKLTRSNGT TLEYSQITDA DNATKAVETL KNSIKLEGSL VVGKTTVEIK DATA SEQUENCE EGTVTLKREI EKDGKVKVFL NDTAGSNKKT GKWEDSTSTL TISADSKKTK DATA SEQUENCE DLVFLTDGTI TVQQYNTAGT SLEGSASEIK NLSELKNALK 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 157 S HA 0.000 nan 4.470 nan 0.000 0.327 157 S C 0.000 174.639 174.600 0.064 0.000 1.055 157 S CA 0.000 58.233 58.200 0.056 0.000 1.107 157 S CB 0.000 63.228 63.200 0.047 0.000 0.593 158 K N 0.706 121.170 120.400 0.107 0.000 2.565 158 K HA 0.512 4.832 4.320 0.001 0.000 0.249 158 K C -1.804 174.888 176.600 0.155 0.000 0.958 158 K CA -0.503 55.856 56.287 0.121 0.000 0.806 158 K CB 1.764 34.337 32.500 0.122 0.000 1.194 158 K HN 0.768 nan 8.250 nan 0.000 0.434 159 K N 5.160 125.618 120.400 0.098 0.000 2.376 159 K HA 0.379 4.699 4.320 0.001 0.000 0.257 159 K C -1.490 175.152 176.600 0.069 0.000 0.939 159 K CA -0.753 55.576 56.287 0.070 0.000 0.809 159 K CB 0.910 33.431 32.500 0.035 0.000 1.121 159 K HN 0.364 nan 8.250 nan 0.000 0.425 160 L N 3.245 124.509 121.223 0.068 0.000 2.325 160 L HA 0.369 4.710 4.340 0.001 0.000 0.281 160 L C -0.380 176.510 176.870 0.034 0.000 1.004 160 L CA -0.305 54.573 54.840 0.063 0.000 0.823 160 L CB 1.841 43.959 42.059 0.099 0.000 1.236 160 L HN 0.572 nan 8.230 nan 0.000 0.415 161 T N 3.515 118.087 114.554 0.029 0.000 2.756 161 T HA 0.494 4.844 4.350 0.001 0.000 0.290 161 T C 0.378 175.092 174.700 0.023 0.000 0.985 161 T CA -0.656 61.456 62.100 0.021 0.000 0.955 161 T CB 0.685 69.563 68.868 0.017 0.000 0.930 161 T HN 0.373 nan 8.240 nan 0.000 0.451 162 R N 1.426 121.940 120.500 0.023 0.000 2.637 162 R HA 0.220 4.560 4.340 0.001 0.000 0.269 162 R C 1.996 178.310 176.300 0.023 0.000 1.089 162 R CA -0.174 55.941 56.100 0.026 0.000 1.177 162 R CB 0.397 30.715 30.300 0.029 0.000 1.091 162 R HN 0.785 nan 8.270 nan 0.000 0.540 163 S N 1.440 117.155 115.700 0.024 0.000 2.372 163 S HA -0.253 4.218 4.470 0.001 0.000 0.227 163 S C 1.368 175.981 174.600 0.020 0.000 1.044 163 S CA 1.992 60.204 58.200 0.021 0.000 1.050 163 S CB -0.476 62.737 63.200 0.021 0.000 0.901 163 S HN 0.827 nan 8.310 nan 0.000 0.447 164 N N 1.443 120.157 118.700 0.024 0.000 2.571 164 N HA 0.222 4.962 4.740 0.001 0.000 0.189 164 N C 1.342 176.864 175.510 0.021 0.000 1.154 164 N CA 1.030 54.094 53.050 0.024 0.000 0.907 164 N CB -0.749 37.757 38.487 0.031 0.000 0.977 164 N HN 0.852 nan 8.380 nan 0.000 0.449 165 G N -1.065 107.746 108.800 0.019 0.000 2.195 165 G HA2 -0.294 3.666 3.960 0.001 0.000 0.246 165 G HA3 -0.294 3.666 3.960 0.001 0.000 0.246 165 G C 0.224 175.132 174.900 0.015 0.000 0.984 165 G CA 0.481 45.590 45.100 0.015 0.000 0.633 165 G HN 0.835 nan 8.290 nan 0.000 0.525 166 T N 0.063 114.629 114.554 0.019 0.000 2.899 166 T HA 0.627 4.977 4.350 0.001 0.000 0.295 166 T C 0.386 175.092 174.700 0.010 0.000 1.033 166 T CA 0.769 62.879 62.100 0.017 0.000 1.084 166 T CB 1.876 70.760 68.868 0.027 0.000 0.979 166 T HN 1.345 nan 8.240 nan 0.000 0.532 167 T N -0.072 114.481 114.554 -0.002 0.000 2.916 167 T HA 0.698 5.049 4.350 0.001 0.000 0.292 167 T C -1.080 173.594 174.700 -0.044 0.000 1.064 167 T CA -1.068 61.024 62.100 -0.014 0.000 1.011 167 T CB 1.637 70.496 68.868 -0.015 0.000 1.152 167 T HN 0.676 nan 8.240 nan 0.000 0.510 168 L N 0.812 121.997 121.223 -0.064 0.000 2.438 168 L HA 0.616 4.956 4.340 0.001 0.000 0.270 168 L C -1.247 175.501 176.870 -0.202 0.000 0.972 168 L CA -0.382 54.360 54.840 -0.164 0.000 0.831 168 L CB 1.865 43.848 42.059 -0.126 0.000 1.273 168 L HN 0.898 nan 8.230 nan 0.000 0.405 169 E N 4.586 124.600 120.200 -0.309 0.000 2.218 169 E HA 0.407 4.758 4.350 0.001 0.000 0.263 169 E C -1.772 174.646 176.600 -0.304 0.000 0.879 169 E CA -0.515 55.766 56.400 -0.198 0.000 0.762 169 E CB 1.829 31.471 29.700 -0.095 0.000 1.166 169 E HN 0.420 nan 8.360 nan 0.000 0.415 170 Y N 0.836 121.136 120.300 0.001 0.000 2.377 170 Y HA 0.478 5.028 4.550 0.000 0.000 0.339 170 Y C 0.312 176.212 175.900 -0.000 0.000 1.011 170 Y CA -0.453 57.647 58.100 -0.000 0.000 1.093 170 Y CB 2.077 40.537 38.460 -0.001 0.000 1.201 170 Y HN 0.358 nan 8.280 nan 0.000 0.455 171 S N 0.859 116.646 115.700 0.145 0.000 2.661 171 S HA 0.318 4.788 4.470 0.001 0.000 0.285 171 S C -1.181 173.460 174.600 0.069 0.000 1.138 171 S CA -1.216 57.032 58.200 0.081 0.000 0.855 171 S CB 1.723 64.948 63.200 0.042 0.000 1.136 171 S HN 0.719 nan 8.310 nan 0.000 0.484 172 Q N 0.427 120.253 119.800 0.044 0.000 2.443 172 Q HA -0.186 4.154 4.340 0.001 0.000 0.337 172 Q C -0.705 175.315 176.000 0.033 0.000 1.401 172 Q CA 0.471 56.293 55.803 0.032 0.000 0.943 172 Q CB -1.619 27.134 28.738 0.026 0.000 1.177 172 Q HN 0.518 nan 8.270 nan 0.000 0.394 173 I N -0.207 120.382 120.570 0.031 0.000 2.638 173 I HA 0.065 4.235 4.170 0.001 0.000 0.286 173 I C 1.817 177.937 176.117 0.005 0.000 1.088 173 I CA 0.514 61.825 61.300 0.018 0.000 1.397 173 I CB 1.021 39.026 38.000 0.008 0.000 1.414 173 I HN 0.393 nan 8.210 nan 0.000 0.566 174 T N -0.848 113.703 114.554 -0.004 0.000 3.151 174 T HA 0.022 4.372 4.350 0.001 0.000 0.239 174 T C 0.818 175.509 174.700 -0.014 0.000 0.979 174 T CA 0.619 62.715 62.100 -0.007 0.000 1.194 174 T CB 0.095 68.960 68.868 -0.005 0.000 0.982 174 T HN 0.729 nan 8.240 nan 0.000 0.428 175 D N 0.418 120.804 120.400 -0.023 0.000 2.525 175 D HA 0.441 5.081 4.640 0.001 0.000 0.231 175 D C 1.088 177.361 176.300 -0.045 0.000 1.216 175 D CA 0.415 54.398 54.000 -0.028 0.000 0.813 175 D CB 0.134 40.919 40.800 -0.024 0.000 1.108 175 D HN 0.773 nan 8.370 nan 0.000 0.524 176 A N 0.128 122.911 122.820 -0.061 0.000 2.979 176 A HA -0.274 4.047 4.320 0.001 0.000 0.260 176 A C 0.881 178.393 177.584 -0.121 0.000 1.282 176 A CA 1.622 53.596 52.037 -0.104 0.000 0.971 176 A CB -2.427 16.517 19.000 -0.093 0.000 1.124 176 A HN 0.348 nan 8.150 nan 0.000 0.826 177 D N -0.411 119.938 120.400 -0.085 0.000 2.454 177 D HA 0.176 4.816 4.640 0.001 0.000 0.214 177 D C 0.122 176.383 176.300 -0.065 0.000 1.088 177 D CA 0.477 54.431 54.000 -0.077 0.000 0.855 177 D CB 0.223 40.994 40.800 -0.049 0.000 1.025 177 D HN 0.560 nan 8.370 nan 0.000 0.502 178 N N 0.605 119.271 118.700 -0.055 0.000 2.371 178 N HA 0.609 5.349 4.740 0.001 0.000 0.291 178 N C -1.479 174.018 175.510 -0.021 0.000 1.053 178 N CA -0.364 52.669 53.050 -0.028 0.000 0.870 178 N CB 2.227 40.703 38.487 -0.017 0.000 1.503 178 N HN -0.067 nan 8.380 nan 0.000 0.485 179 A N 0.633 123.460 122.820 0.013 0.000 2.422 179 A HA 0.474 4.794 4.320 0.001 0.000 0.302 179 A C 0.725 178.352 177.584 0.071 0.000 1.041 179 A CA -0.461 51.606 52.037 0.051 0.000 0.708 179 A CB 1.703 20.767 19.000 0.107 0.000 1.257 179 A HN 0.489 nan 8.150 nan 0.000 0.414 180 T N 0.196 114.782 114.554 0.053 0.000 2.985 180 T HA 0.076 4.426 4.350 0.001 0.000 0.266 180 T C 0.736 175.463 174.700 0.045 0.000 1.076 180 T CA 1.485 63.609 62.100 0.039 0.000 1.135 180 T CB -0.397 68.485 68.868 0.024 0.000 0.890 180 T HN 0.569 nan 8.240 nan 0.000 0.480 181 K N 0.713 121.150 120.400 0.062 0.000 2.345 181 K HA 0.662 4.983 4.320 0.001 0.000 0.255 181 K C -1.797 174.830 176.600 0.045 0.000 0.934 181 K CA -0.731 55.580 56.287 0.041 0.000 0.801 181 K CB 1.777 34.291 32.500 0.023 0.000 1.137 181 K HN 0.100 nan 8.250 nan 0.000 0.424 182 A N 3.216 126.022 122.820 -0.024 0.000 2.408 182 A HA 0.549 4.869 4.320 0.001 0.000 0.295 182 A C -1.596 175.886 177.584 -0.169 0.000 1.040 182 A CA -0.629 51.307 52.037 -0.167 0.000 0.707 182 A CB 1.581 20.504 19.000 -0.129 0.000 1.235 182 A HN 0.382 nan 8.150 nan 0.000 0.418 183 V N 2.252 122.035 119.914 -0.218 0.000 2.531 183 V HA 0.475 4.596 4.120 0.001 0.000 0.301 183 V C -0.149 175.851 176.094 -0.156 0.000 1.034 183 V CA -0.433 61.783 62.300 -0.140 0.000 0.865 183 V CB 1.708 33.477 31.823 -0.091 0.000 0.995 183 V HN 0.957 nan 8.190 nan 0.000 0.424 184 E N 2.656 122.793 120.200 -0.106 0.000 2.158 184 E HA 0.560 4.910 4.350 0.001 0.000 0.271 184 E C -1.054 175.523 176.600 -0.039 0.000 0.911 184 E CA -0.436 55.917 56.400 -0.079 0.000 0.767 184 E CB 1.533 31.196 29.700 -0.061 0.000 1.120 184 E HN 0.677 nan 8.360 nan 0.000 0.405 185 T N 5.308 119.844 114.554 -0.029 0.000 2.809 185 T HA 0.363 4.713 4.350 0.001 0.000 0.296 185 T C 0.043 174.746 174.700 0.005 0.000 1.015 185 T CA -0.515 61.578 62.100 -0.011 0.000 0.954 185 T CB 0.338 69.198 68.868 -0.014 0.000 0.950 185 T HN 0.368 nan 8.240 nan 0.000 0.450 186 L N 1.697 122.932 121.223 0.019 0.000 2.544 186 L HA 0.556 4.896 4.340 0.001 0.000 0.256 186 L C 0.925 177.807 176.870 0.019 0.000 1.097 186 L CA -1.492 53.367 54.840 0.032 0.000 0.812 186 L CB 0.462 42.556 42.059 0.059 0.000 1.440 186 L HN 0.295 nan 8.230 nan 0.000 0.496 187 K N 0.983 121.394 120.400 0.018 0.000 2.344 187 K HA -0.014 4.306 4.320 0.001 0.000 0.260 187 K C 0.272 176.872 176.600 -0.000 0.000 0.988 187 K CA 0.195 56.487 56.287 0.008 0.000 0.909 187 K CB -0.017 32.486 32.500 0.006 0.000 0.968 187 K HN 0.612 nan 8.250 nan 0.000 0.505 188 N N -0.030 118.668 118.700 -0.003 0.000 2.753 188 N HA -0.193 4.547 4.740 0.001 0.000 0.251 188 N C -0.874 174.633 175.510 -0.005 0.000 1.097 188 N CA 1.237 54.283 53.050 -0.007 0.000 0.786 188 N CB -1.203 37.276 38.487 -0.013 0.000 1.137 188 N HN 0.610 nan 8.380 nan 0.000 0.566 189 S N -1.211 114.488 115.700 -0.002 0.000 3.698 189 S HA -0.222 4.249 4.470 0.001 0.000 0.338 189 S C 0.289 174.888 174.600 -0.001 0.000 1.089 189 S CA 0.762 58.960 58.200 -0.002 0.000 0.991 189 S CB -1.289 61.909 63.200 -0.003 0.000 0.909 189 S HN 0.464 nan 8.310 nan 0.000 0.485 190 I N 1.726 122.297 120.570 0.002 0.000 2.363 190 I HA 0.165 4.336 4.170 0.001 0.000 0.292 190 I C 0.565 176.688 176.117 0.010 0.000 1.075 190 I CA 0.393 61.696 61.300 0.006 0.000 1.333 190 I CB 0.527 38.531 38.000 0.006 0.000 1.415 190 I HN 0.051 nan 8.210 nan 0.000 0.502 191 K N 6.889 127.292 120.400 0.005 0.000 2.206 191 K HA 0.675 4.995 4.320 0.001 0.000 0.264 191 K C -1.196 175.405 176.600 0.001 0.000 0.967 191 K CA -0.800 55.486 56.287 -0.001 0.000 0.844 191 K CB 2.042 34.537 32.500 -0.009 0.000 1.099 191 K HN 0.306 nan 8.250 nan 0.000 0.441 192 L N 2.116 123.337 121.223 -0.004 0.000 2.346 192 L HA 0.421 4.761 4.340 0.001 0.000 0.274 192 L C -0.278 176.578 176.870 -0.024 0.000 1.007 192 L CA -0.476 54.361 54.840 -0.005 0.000 0.818 192 L CB 1.755 43.817 42.059 0.004 0.000 1.284 192 L HN 0.536 nan 8.230 nan 0.000 0.424 193 E N 0.659 120.846 120.200 -0.021 0.000 2.256 193 E HA 0.824 5.175 4.350 0.001 0.000 0.267 193 E C -0.295 176.292 176.600 -0.023 0.000 0.892 193 E CA -0.664 55.719 56.400 -0.028 0.000 0.775 193 E CB 2.631 32.319 29.700 -0.020 0.000 1.207 193 E HN 0.755 nan 8.360 nan 0.000 0.420 194 G N 0.779 109.564 108.800 -0.025 0.000 2.562 194 G HA2 0.483 4.443 3.960 0.001 0.000 0.190 194 G HA3 0.483 4.443 3.960 0.001 0.000 0.190 194 G C -1.058 173.842 174.900 0.001 0.000 1.196 194 G CA 0.073 45.166 45.100 -0.012 0.000 0.986 194 G HN 0.614 nan 8.290 nan 0.000 0.512 195 S N -1.645 114.068 115.700 0.021 0.000 2.752 195 S HA 0.756 5.227 4.470 0.001 0.000 0.284 195 S C -2.017 172.642 174.600 0.098 0.000 1.189 195 S CA -0.600 57.634 58.200 0.056 0.000 0.835 195 S CB 1.789 65.011 63.200 0.037 0.000 1.192 195 S HN 1.688 nan 8.310 nan 0.000 0.506 196 L N 1.675 122.972 121.223 0.123 0.000 2.376 196 L HA 0.847 5.188 4.340 0.001 0.000 0.275 196 L C -1.367 175.527 176.870 0.041 0.000 0.987 196 L CA -0.491 54.417 54.840 0.114 0.000 0.828 196 L CB 1.483 43.628 42.059 0.143 0.000 1.249 196 L HN 1.007 nan 8.230 nan 0.000 0.409 197 V N 2.418 122.345 119.914 0.021 0.000 2.612 197 V HA 0.624 4.744 4.120 0.001 0.000 0.301 197 V C 0.250 176.339 176.094 -0.007 0.000 1.059 197 V CA -0.678 61.623 62.300 0.001 0.000 0.886 197 V CB 1.280 33.102 31.823 -0.001 0.000 1.007 197 V HN 0.694 nan 8.190 nan 0.000 0.426 198 V N 3.107 123.013 119.914 -0.014 0.000 5.083 198 V HA -0.163 3.958 4.120 0.001 0.000 0.286 198 V C 1.935 178.018 176.094 -0.017 0.000 0.428 198 V CA 1.639 63.929 62.300 -0.016 0.000 0.750 198 V CB -1.755 30.060 31.823 -0.014 0.000 0.642 198 V HN 2.680 nan 8.190 nan 0.000 1.362 199 G N -0.448 108.336 108.800 -0.026 0.000 2.184 199 G HA2 -0.363 3.598 3.960 0.001 0.000 0.264 199 G HA3 -0.363 3.598 3.960 0.001 0.000 0.264 199 G C 0.142 175.035 174.900 -0.011 0.000 0.975 199 G CA 0.976 46.057 45.100 -0.031 0.000 0.642 199 G HN 1.077 nan 8.290 nan 0.000 0.536 200 K N 1.091 121.493 120.400 0.003 0.000 2.213 200 K HA 0.558 4.878 4.320 0.001 0.000 0.270 200 K C -0.336 176.289 176.600 0.042 0.000 1.002 200 K CA -0.341 55.957 56.287 0.020 0.000 0.868 200 K CB 0.771 33.279 32.500 0.012 0.000 1.093 200 K HN 0.007 nan 8.250 nan 0.000 0.454 201 T N 3.238 117.836 114.554 0.074 0.000 2.749 201 T HA 0.170 4.520 4.350 0.001 0.000 0.295 201 T C -0.617 174.112 174.700 0.048 0.000 0.936 201 T CA -0.101 62.066 62.100 0.112 0.000 1.060 201 T CB 1.016 70.002 68.868 0.197 0.000 0.904 201 T HN 0.504 nan 8.240 nan 0.000 0.500 202 T N 3.482 118.054 114.554 0.031 0.000 2.786 202 T HA 0.562 4.912 4.350 0.001 0.000 0.283 202 T C -0.659 174.036 174.700 -0.008 0.000 0.992 202 T CA -0.489 61.613 62.100 0.002 0.000 0.954 202 T CB 1.461 70.324 68.868 -0.008 0.000 0.934 202 T HN 0.382 nan 8.240 nan 0.000 0.440 203 V N 3.994 123.894 119.914 -0.022 0.000 2.769 203 V HA 0.814 4.934 4.120 0.001 0.000 0.312 203 V C -1.146 174.937 176.094 -0.018 0.000 1.061 203 V CA -0.667 61.617 62.300 -0.027 0.000 0.931 203 V CB 1.929 33.726 31.823 -0.043 0.000 1.010 203 V HN 1.047 nan 8.190 nan 0.000 0.433 204 E N 5.528 125.723 120.200 -0.009 0.000 2.445 204 E HA 0.706 5.056 4.350 0.001 0.000 0.279 204 E C -1.315 175.290 176.600 0.009 0.000 1.018 204 E CA -1.006 55.396 56.400 0.002 0.000 0.816 204 E CB 2.461 32.163 29.700 0.002 0.000 1.356 204 E HN 0.727 nan 8.360 nan 0.000 0.462 205 I N -1.930 118.651 120.570 0.018 0.000 2.619 205 I HA 0.608 4.778 4.170 0.001 0.000 0.292 205 I C -1.438 174.691 176.117 0.021 0.000 1.100 205 I CA -0.994 60.317 61.300 0.019 0.000 1.043 205 I CB 2.176 40.192 38.000 0.027 0.000 1.239 205 I HN 0.391 nan 8.210 nan 0.000 0.420 206 K N 3.510 123.919 120.400 0.015 0.000 2.207 206 K HA 0.622 4.943 4.320 0.001 0.000 0.255 206 K C -1.073 175.536 176.600 0.015 0.000 0.941 206 K CA -0.713 55.583 56.287 0.015 0.000 0.825 206 K CB 2.120 34.626 32.500 0.010 0.000 1.119 206 K HN 0.639 nan 8.250 nan 0.000 0.430 207 E N 1.361 121.571 120.200 0.017 0.000 2.409 207 E HA 0.333 4.684 4.350 0.001 0.000 0.259 207 E C 0.142 176.751 176.600 0.014 0.000 0.932 207 E CA 0.218 56.627 56.400 0.015 0.000 0.809 207 E CB 0.765 30.476 29.700 0.019 0.000 1.341 207 E HN 0.717 nan 8.360 nan 0.000 0.405 208 G N 3.194 112.001 108.800 0.011 0.000 2.565 208 G HA2 -0.412 3.548 3.960 0.001 0.000 0.295 208 G HA3 -0.412 3.548 3.960 0.001 0.000 0.295 208 G C 1.000 175.906 174.900 0.010 0.000 1.165 208 G CA 0.816 45.922 45.100 0.010 0.000 0.977 208 G HN 1.069 nan 8.290 nan 0.000 0.546 209 T N -1.217 113.344 114.554 0.011 0.000 3.107 209 T HA 0.518 4.868 4.350 0.001 0.000 0.249 209 T C 0.715 175.423 174.700 0.014 0.000 1.096 209 T CA 0.905 63.012 62.100 0.011 0.000 1.012 209 T CB 0.229 69.103 68.868 0.010 0.000 0.977 209 T HN 0.975 nan 8.240 nan 0.000 0.527 210 V N 1.929 121.854 119.914 0.018 0.000 2.472 210 V HA 0.501 4.622 4.120 0.001 0.000 0.290 210 V C 0.022 176.131 176.094 0.026 0.000 1.037 210 V CA -0.570 61.745 62.300 0.025 0.000 0.908 210 V CB 1.531 33.372 31.823 0.030 0.000 0.985 210 V HN 0.355 nan 8.190 nan 0.000 0.454 211 T N 5.848 120.420 114.554 0.030 0.000 2.809 211 T HA 0.447 4.797 4.350 0.001 0.000 0.284 211 T C -0.527 174.199 174.700 0.044 0.000 0.992 211 T CA -0.258 61.859 62.100 0.029 0.000 0.957 211 T CB 1.188 70.066 68.868 0.018 0.000 0.942 211 T HN 0.543 nan 8.240 nan 0.000 0.439 212 L N 4.449 125.700 121.223 0.047 0.000 2.260 212 L HA 0.507 4.847 4.340 0.001 0.000 0.289 212 L C -0.335 176.559 176.870 0.040 0.000 1.057 212 L CA -0.395 54.480 54.840 0.058 0.000 0.811 212 L CB 0.190 42.295 42.059 0.076 0.000 1.184 212 L HN 0.450 nan 8.230 nan 0.000 0.429 213 K N 5.527 125.954 120.400 0.045 0.000 2.244 213 K HA 0.445 4.765 4.320 0.001 0.000 0.260 213 K C -0.859 175.727 176.600 -0.024 0.000 0.951 213 K CA -0.683 55.622 56.287 0.031 0.000 0.826 213 K CB 1.973 34.510 32.500 0.062 0.000 1.108 213 K HN 0.504 nan 8.250 nan 0.000 0.433 214 R N 2.960 123.417 120.500 -0.071 0.000 2.337 214 R HA 0.153 4.493 4.340 0.001 0.000 0.319 214 R C -0.985 175.245 176.300 -0.116 0.000 0.954 214 R CA -0.362 55.628 56.100 -0.183 0.000 0.840 214 R CB 0.873 31.061 30.300 -0.187 0.000 1.164 214 R HN 0.627 nan 8.270 nan 0.000 0.472 215 E N 5.231 125.360 120.200 -0.117 0.000 2.151 215 E HA 0.317 4.667 4.350 0.001 0.000 0.275 215 E C -0.460 176.101 176.600 -0.064 0.000 0.936 215 E CA -0.567 55.810 56.400 -0.039 0.000 0.777 215 E CB 2.218 31.951 29.700 0.055 0.000 1.108 215 E HN 0.457 nan 8.360 nan 0.000 0.401 216 I N 2.134 122.691 120.570 -0.021 0.000 2.493 216 I HA 0.196 4.366 4.170 0.001 0.000 0.298 216 I C -0.278 175.854 176.117 0.025 0.000 0.998 216 I CA -0.796 60.502 61.300 -0.004 0.000 1.137 216 I CB 1.600 39.609 38.000 0.014 0.000 1.310 216 I HN 0.633 nan 8.210 nan 0.000 0.445 217 E N 5.344 125.558 120.200 0.024 0.000 6.993 217 E HA -0.225 4.125 4.350 0.001 0.000 0.276 217 E C -0.935 175.681 176.600 0.026 0.000 1.113 217 E CA 0.548 56.965 56.400 0.027 0.000 1.400 217 E CB -0.061 29.657 29.700 0.029 0.000 0.936 217 E HN 0.658 nan 8.360 nan 0.000 0.285 218 K N 4.334 124.752 120.400 0.030 0.000 3.438 218 K HA 0.045 4.366 4.320 0.001 0.000 0.171 218 K C -0.814 175.808 176.600 0.036 0.000 1.154 218 K CA 0.253 56.560 56.287 0.033 0.000 0.728 218 K CB -0.027 32.500 32.500 0.046 0.000 0.956 218 K HN 0.619 nan 8.250 nan 0.000 0.529 219 D N 0.234 120.652 120.400 0.029 0.000 2.845 219 D HA -0.209 4.431 4.640 0.001 0.000 0.229 219 D C 0.540 176.863 176.300 0.037 0.000 1.170 219 D CA 1.715 55.732 54.000 0.029 0.000 0.717 219 D CB -0.686 40.129 40.800 0.025 0.000 1.073 219 D HN 0.769 nan 8.370 nan 0.000 0.424 220 G N -1.243 107.583 108.800 0.044 0.000 4.247 220 G HA2 0.191 4.151 3.960 0.001 0.000 0.231 220 G HA3 0.191 4.151 3.960 0.001 0.000 0.231 220 G C 0.717 175.656 174.900 0.065 0.000 1.079 220 G CA 0.571 45.706 45.100 0.058 0.000 0.850 220 G HN 0.240 nan 8.290 nan 0.000 0.435 221 K N -1.659 118.771 120.400 0.050 0.000 3.807 221 K HA -0.268 4.052 4.320 0.001 0.000 0.199 221 K C 0.053 176.670 176.600 0.029 0.000 0.845 221 K CA 1.824 58.139 56.287 0.046 0.000 0.580 221 K CB -1.510 31.026 32.500 0.061 0.000 0.757 221 K HN 0.181 nan 8.250 nan 0.000 0.744 222 V N 1.817 121.754 119.914 0.038 0.000 2.513 222 V HA 0.459 4.580 4.120 0.001 0.000 0.299 222 V C -0.442 175.553 176.094 -0.165 0.000 1.035 222 V CA -0.521 61.739 62.300 -0.068 0.000 0.889 222 V CB 1.557 33.332 31.823 -0.080 0.000 0.988 222 V HN 0.373 nan 8.190 nan 0.000 0.440 223 K N 2.725 122.860 120.400 -0.442 0.000 2.443 223 K HA 0.761 5.081 4.320 0.001 0.000 0.252 223 K C -1.712 174.242 176.600 -1.077 0.000 0.933 223 K CA -0.493 55.298 56.287 -0.827 0.000 0.792 223 K CB 2.302 34.609 32.500 -0.321 0.000 1.185 223 K HN 0.471 nan 8.250 nan 0.000 0.425 224 V N 4.910 123.806 119.914 -1.696 0.000 2.448 224 V HA 0.542 4.663 4.120 0.001 0.000 0.295 224 V C -0.902 174.740 176.094 -0.754 0.000 1.025 224 V CA -0.675 60.974 62.300 -1.086 0.000 0.859 224 V CB 0.898 31.946 31.823 -1.291 0.000 0.988 224 V HN 0.601 nan 8.190 nan 0.000 0.431 225 F N 4.111 123.926 119.950 -0.226 0.000 2.579 225 F HA 0.757 5.285 4.527 0.000 0.000 0.324 225 F C -0.369 175.406 175.800 -0.043 0.000 1.058 225 F CA -0.872 57.072 58.000 -0.092 0.000 0.944 225 F CB 2.063 41.014 39.000 -0.081 0.000 1.245 225 F HN 0.282 nan 8.300 nan 0.000 0.477 226 L N 2.517 123.866 121.223 0.210 0.000 2.365 226 L HA 0.554 4.895 4.340 0.001 0.000 0.273 226 L C -1.233 175.707 176.870 0.117 0.000 1.000 226 L CA -0.399 54.519 54.840 0.130 0.000 0.819 226 L CB 1.660 43.781 42.059 0.103 0.000 1.284 226 L HN 0.619 nan 8.230 nan 0.000 0.418 227 N N 1.950 120.695 118.700 0.074 0.000 2.352 227 N HA 0.428 5.168 4.740 0.001 0.000 0.291 227 N C -2.059 173.472 175.510 0.034 0.000 1.040 227 N CA -0.417 52.661 53.050 0.046 0.000 0.864 227 N CB 1.560 40.060 38.487 0.021 0.000 1.440 227 N HN 0.490 nan 8.380 nan 0.000 0.483 228 D N 1.342 121.760 120.400 0.029 0.000 2.549 228 D HA 0.214 4.854 4.640 0.001 0.000 0.251 228 D C 0.364 176.673 176.300 0.015 0.000 1.153 228 D CA -0.352 53.662 54.000 0.023 0.000 0.861 228 D CB 1.324 42.139 40.800 0.026 0.000 1.207 228 D HN 0.598 nan 8.370 nan 0.000 0.543 229 T N 0.477 115.038 114.554 0.011 0.000 3.129 229 T HA 0.420 4.771 4.350 0.001 0.000 0.251 229 T C 0.908 175.612 174.700 0.006 0.000 1.117 229 T CA -0.103 62.001 62.100 0.006 0.000 1.034 229 T CB 0.091 68.961 68.868 0.003 0.000 0.968 229 T HN 0.352 nan 8.240 nan 0.000 0.526 230 A N 0.426 123.251 122.820 0.009 0.000 2.313 230 A HA 0.717 5.038 4.320 0.001 0.000 0.261 230 A C 1.631 179.219 177.584 0.007 0.000 1.090 230 A CA -0.147 51.895 52.037 0.008 0.000 0.807 230 A CB 0.173 19.178 19.000 0.009 0.000 1.055 230 A HN 0.330 nan 8.150 nan 0.000 0.492 231 G N -0.215 108.588 108.800 0.006 0.000 2.437 231 G HA2 0.247 4.207 3.960 0.001 0.000 0.212 231 G HA3 0.247 4.207 3.960 0.001 0.000 0.212 231 G C 0.783 175.687 174.900 0.006 0.000 1.174 231 G CA 1.054 46.157 45.100 0.005 0.000 0.811 231 G HN 1.274 nan 8.290 nan 0.000 0.537 232 S N -0.737 114.967 115.700 0.006 0.000 2.537 232 S HA 0.412 4.882 4.470 0.001 0.000 0.301 232 S C 0.319 174.924 174.600 0.007 0.000 1.092 232 S CA -0.201 58.002 58.200 0.006 0.000 1.048 232 S CB 1.604 64.807 63.200 0.005 0.000 1.053 232 S HN 0.460 nan 8.310 nan 0.000 0.501 233 N N 1.174 119.878 118.700 0.007 0.000 2.740 233 N HA -0.179 4.561 4.740 0.001 0.000 0.248 233 N C -0.408 175.108 175.510 0.010 0.000 1.062 233 N CA 0.690 53.744 53.050 0.007 0.000 0.704 233 N CB -0.808 37.684 38.487 0.008 0.000 0.968 233 N HN 0.952 nan 8.380 nan 0.000 0.547 234 K N 0.619 121.025 120.400 0.010 0.000 2.298 234 K HA 0.256 4.577 4.320 0.001 0.000 0.280 234 K C -0.328 176.281 176.600 0.016 0.000 1.032 234 K CA -0.254 56.041 56.287 0.014 0.000 0.958 234 K CB 0.903 33.411 32.500 0.013 0.000 0.978 234 K HN -0.051 nan 8.250 nan 0.000 0.472 235 K N 1.774 122.187 120.400 0.022 0.000 2.174 235 K HA 0.233 4.553 4.320 0.001 0.000 0.275 235 K C -0.477 176.143 176.600 0.035 0.000 1.015 235 K CA -0.269 56.034 56.287 0.027 0.000 0.933 235 K CB 1.754 34.274 32.500 0.034 0.000 1.025 235 K HN 0.881 nan 8.250 nan 0.000 0.463 236 T N -1.763 112.812 114.554 0.036 0.000 2.906 236 T HA 0.806 5.156 4.350 0.001 0.000 0.295 236 T C -0.037 174.698 174.700 0.057 0.000 1.075 236 T CA -1.157 60.972 62.100 0.050 0.000 1.005 236 T CB 1.932 70.824 68.868 0.040 0.000 1.136 236 T HN 0.468 nan 8.240 nan 0.000 0.498 237 G N 0.189 109.037 108.800 0.080 0.000 2.519 237 G HA2 0.644 4.604 3.960 0.001 0.000 0.307 237 G HA3 0.644 4.604 3.960 0.001 0.000 0.307 237 G C -1.588 173.362 174.900 0.084 0.000 1.266 237 G CA -1.027 44.125 45.100 0.087 0.000 0.970 237 G HN 0.857 nan 8.290 nan 0.000 0.481 238 K N 1.064 121.516 120.400 0.087 0.000 2.463 238 K HA 0.297 4.617 4.320 0.001 0.000 0.255 238 K C -1.244 175.435 176.600 0.131 0.000 0.942 238 K CA -0.965 55.369 56.287 0.078 0.000 0.814 238 K CB 1.777 34.301 32.500 0.040 0.000 1.122 238 K HN 0.604 nan 8.250 nan 0.000 0.425 239 W N 4.823 126.045 121.300 -0.130 0.000 2.390 239 W HA 0.267 4.928 4.660 0.000 0.000 0.312 239 W C -0.846 175.612 176.519 -0.101 0.000 1.123 239 W CA -0.492 56.763 57.345 -0.150 0.000 1.202 239 W CB 1.616 30.898 29.460 -0.296 0.000 1.251 239 W HN 0.597 nan 8.180 nan 0.000 0.511 240 E N 4.134 123.873 120.200 -0.768 0.000 2.101 240 E HA 0.150 4.500 4.350 0.001 0.000 0.260 240 E C 0.246 176.220 176.600 -1.043 0.000 0.897 240 E CA -0.130 55.872 56.400 -0.663 0.000 0.744 240 E CB 0.849 30.322 29.700 -0.379 0.000 1.140 240 E HN 0.452 nan 8.360 nan 0.000 0.419 241 D N 1.347 121.265 120.400 -0.803 0.000 2.116 241 D HA -0.211 4.430 4.640 0.001 0.000 0.193 241 D C 1.436 177.551 176.300 -0.308 0.000 0.998 241 D CA 2.165 55.869 54.000 -0.493 0.000 0.836 241 D CB 0.252 40.986 40.800 -0.110 0.000 0.951 241 D HN 0.530 nan 8.370 nan 0.000 0.449 242 S N -0.846 114.714 115.700 -0.234 0.000 2.474 242 S HA -0.121 4.350 4.470 0.001 0.000 0.235 242 S C 1.782 176.293 174.600 -0.149 0.000 0.997 242 S CA 1.398 59.514 58.200 -0.141 0.000 0.949 242 S CB -0.456 62.682 63.200 -0.103 0.000 0.766 242 S HN 0.387 nan 8.310 nan 0.000 0.517 243 T N -2.989 111.424 114.554 -0.235 0.000 3.040 243 T HA 0.362 4.712 4.350 0.001 0.000 0.266 243 T C 0.446 175.012 174.700 -0.223 0.000 1.005 243 T CA 0.215 62.202 62.100 -0.188 0.000 0.906 243 T CB -0.277 68.494 68.868 -0.162 0.000 1.082 243 T HN 0.177 nan 8.240 nan 0.000 0.531 244 S N 1.243 116.709 115.700 -0.389 0.000 3.559 244 S HA -0.132 4.338 4.470 0.001 0.000 0.369 244 S C 0.057 174.484 174.600 -0.288 0.000 0.987 244 S CA 0.847 58.821 58.200 -0.376 0.000 1.187 244 S CB -1.879 61.378 63.200 0.095 0.000 0.914 244 S HN 0.819 nan 8.310 nan 0.000 0.480 245 T N 1.666 115.861 114.554 -0.598 0.000 2.812 245 T HA 0.574 4.924 4.350 0.001 0.000 0.282 245 T C -0.465 174.224 174.700 -0.019 0.000 0.990 245 T CA -0.548 61.475 62.100 -0.128 0.000 0.960 245 T CB 1.501 70.307 68.868 -0.103 0.000 0.948 245 T HN 0.257 nan 8.240 nan 0.000 0.438 246 L N 3.988 125.445 121.223 0.389 0.000 2.265 246 L HA 0.538 4.878 4.340 0.001 0.000 0.289 246 L C -0.133 176.885 176.870 0.248 0.000 1.033 246 L CA 0.121 55.218 54.840 0.428 0.000 0.814 246 L CB 0.967 43.343 42.059 0.527 0.000 1.203 246 L HN 0.564 nan 8.230 nan 0.000 0.423 247 T N 6.741 121.399 114.554 0.173 0.000 2.744 247 T HA 0.526 4.876 4.350 0.001 0.000 0.291 247 T C 0.148 174.905 174.700 0.095 0.000 0.957 247 T CA -0.052 62.130 62.100 0.136 0.000 1.002 247 T CB 0.283 69.200 68.868 0.080 0.000 0.919 247 T HN 0.407 nan 8.240 nan 0.000 0.468 248 I N 2.577 123.203 120.570 0.093 0.000 2.392 248 I HA 0.394 4.564 4.170 0.001 0.000 0.295 248 I C 0.409 176.526 176.117 0.000 0.000 0.985 248 I CA -0.410 60.927 61.300 0.061 0.000 1.221 248 I CB 1.522 39.571 38.000 0.082 0.000 1.366 248 I HN 0.517 nan 8.210 nan 0.000 0.467 249 S N 3.848 119.542 115.700 -0.010 0.000 2.536 249 S HA 0.766 5.237 4.470 0.001 0.000 0.298 249 S C -0.538 174.055 174.600 -0.011 0.000 1.083 249 S CA -0.681 57.495 58.200 -0.041 0.000 0.995 249 S CB 2.039 65.204 63.200 -0.057 0.000 1.058 249 S HN 0.692 nan 8.310 nan 0.000 0.488 250 A N 2.501 125.312 122.820 -0.015 0.000 2.267 250 A HA 0.684 5.005 4.320 0.001 0.000 0.315 250 A C 0.211 177.790 177.584 -0.008 0.000 1.297 250 A CA -0.450 51.585 52.037 -0.002 0.000 0.865 250 A CB -0.073 18.929 19.000 0.003 0.000 1.165 250 A HN 0.833 nan 8.150 nan 0.000 0.513 251 D N 1.263 121.661 120.400 -0.003 0.000 3.608 251 D HA -0.267 4.373 4.640 0.001 0.000 0.152 251 D C 1.479 177.771 176.300 -0.013 0.000 0.971 251 D CA 2.523 56.520 54.000 -0.005 0.000 1.072 251 D CB -1.086 39.712 40.800 -0.004 0.000 0.507 251 D HN 1.012 nan 8.370 nan 0.000 0.520 252 S N 0.304 115.995 115.700 -0.016 0.000 2.605 252 S HA 0.158 4.628 4.470 0.001 0.000 0.217 252 S C 0.416 174.991 174.600 -0.041 0.000 0.958 252 S CA 0.333 58.519 58.200 -0.023 0.000 0.919 252 S CB 0.209 63.400 63.200 -0.016 0.000 0.780 252 S HN 0.302 nan 8.310 nan 0.000 0.507 253 K N 1.659 122.031 120.400 -0.048 0.000 2.292 253 K HA 0.380 4.701 4.320 0.001 0.000 0.257 253 K C -0.771 175.754 176.600 -0.125 0.000 0.940 253 K CA -0.631 55.612 56.287 -0.074 0.000 0.811 253 K CB 1.674 34.149 32.500 -0.043 0.000 1.120 253 K HN 0.143 nan 8.250 nan 0.000 0.428 254 K N 1.057 121.312 120.400 -0.243 0.000 2.382 254 K HA -0.003 4.317 4.320 0.001 0.000 0.275 254 K C 0.945 177.355 176.600 -0.317 0.000 1.009 254 K CA 0.343 56.361 56.287 -0.448 0.000 0.970 254 K CB 0.621 32.510 32.500 -1.018 0.000 0.934 254 K HN 0.756 nan 8.250 nan 0.000 0.479 255 T N -0.827 113.649 114.554 -0.129 0.000 3.010 255 T HA 0.058 4.408 4.350 0.001 0.000 0.252 255 T C -0.006 174.863 174.700 0.282 0.000 0.963 255 T CA -0.287 61.865 62.100 0.087 0.000 0.952 255 T CB 0.197 69.096 68.868 0.052 0.000 1.182 255 T HN 0.653 nan 8.240 nan 0.000 0.495 256 K N 0.340 120.923 120.400 0.304 0.000 2.597 256 K HA 0.602 4.922 4.320 0.001 0.000 0.282 256 K C -2.503 174.293 176.600 0.326 0.000 0.975 256 K CA -0.803 55.682 56.287 0.331 0.000 0.867 256 K CB 1.480 34.070 32.500 0.150 0.000 1.465 256 K HN -0.192 nan 8.250 nan 0.000 0.417 257 D N 1.536 122.074 120.400 0.231 0.000 2.193 257 D HA 0.413 5.053 4.640 0.001 0.000 0.244 257 D C -0.787 175.572 176.300 0.098 0.000 1.064 257 D CA -0.325 53.779 54.000 0.174 0.000 0.845 257 D CB 1.377 42.236 40.800 0.099 0.000 1.148 257 D HN 0.370 nan 8.370 nan 0.000 0.464 258 L N 2.260 123.562 121.223 0.131 0.000 2.287 258 L HA 0.455 4.795 4.340 0.001 0.000 0.287 258 L C -0.680 176.267 176.870 0.128 0.000 1.022 258 L CA -0.918 53.962 54.840 0.067 0.000 0.814 258 L CB 1.637 43.749 42.059 0.089 0.000 1.217 258 L HN 0.016 nan 8.230 nan 0.000 0.420 259 V N 3.664 123.578 119.914 0.001 0.000 2.417 259 V HA 0.358 4.478 4.120 0.001 0.000 0.291 259 V C -0.503 175.589 176.094 -0.003 0.000 1.024 259 V CA -0.461 61.891 62.300 0.087 0.000 0.861 259 V CB 1.530 33.369 31.823 0.027 0.000 0.985 259 V HN 0.355 nan 8.190 nan 0.000 0.436 260 F N 5.060 125.085 119.950 0.125 0.000 2.335 260 F HA 0.496 5.023 4.527 0.000 0.000 0.365 260 F C 0.365 176.216 175.800 0.084 0.000 1.122 260 F CA -0.527 57.545 58.000 0.121 0.000 1.151 260 F CB 0.606 39.720 39.000 0.189 0.000 1.282 260 F HN 0.223 nan 8.300 nan 0.000 0.513 261 L N 2.437 123.747 121.223 0.145 0.000 2.436 261 L HA 0.143 4.483 4.340 0.001 0.000 0.265 261 L C 1.736 178.669 176.870 0.104 0.000 1.168 261 L CA -0.202 54.694 54.840 0.094 0.000 0.815 261 L CB 1.063 43.144 42.059 0.038 0.000 1.109 261 L HN 0.718 nan 8.230 nan 0.000 0.462 262 T N -2.982 111.619 114.554 0.078 0.000 2.929 262 T HA -0.172 4.179 4.350 0.001 0.000 0.271 262 T C 1.110 175.845 174.700 0.059 0.000 1.085 262 T CA 1.088 63.231 62.100 0.071 0.000 1.125 262 T CB -0.330 68.568 68.868 0.050 0.000 0.874 262 T HN 0.780 nan 8.240 nan 0.000 0.494 263 D N 1.123 121.551 120.400 0.047 0.000 2.349 263 D HA 0.177 4.817 4.640 0.001 0.000 0.224 263 D C 1.653 177.977 176.300 0.040 0.000 1.029 263 D CA 0.697 54.718 54.000 0.036 0.000 0.879 263 D CB -0.731 40.083 40.800 0.023 0.000 0.906 263 D HN 0.642 nan 8.370 nan 0.000 0.528 264 G N -0.041 108.795 108.800 0.059 0.000 2.176 264 G HA2 -0.238 3.723 3.960 0.001 0.000 0.232 264 G HA3 -0.238 3.723 3.960 0.001 0.000 0.232 264 G C 0.464 175.392 174.900 0.046 0.000 0.986 264 G CA 0.420 45.559 45.100 0.065 0.000 0.643 264 G HN 0.766 nan 8.290 nan 0.000 0.522 265 T N -1.015 113.552 114.554 0.021 0.000 2.897 265 T HA 0.793 5.143 4.350 0.001 0.000 0.278 265 T C 0.115 174.772 174.700 -0.072 0.000 0.981 265 T CA -0.695 61.393 62.100 -0.020 0.000 0.973 265 T CB 2.398 71.252 68.868 -0.023 0.000 1.092 265 T HN 0.571 nan 8.240 nan 0.000 0.543 266 I N 1.366 121.853 120.570 -0.139 0.000 2.498 266 I HA 0.456 4.627 4.170 0.001 0.000 0.290 266 I C 0.178 176.187 176.117 -0.181 0.000 1.032 266 I CA -0.875 60.261 61.300 -0.274 0.000 1.073 266 I CB 2.524 40.269 38.000 -0.426 0.000 1.251 266 I HN 0.981 nan 8.210 nan 0.000 0.426 267 T N 2.720 117.174 114.554 -0.166 0.000 2.912 267 T HA 0.752 5.102 4.350 0.001 0.000 0.288 267 T C -0.868 173.775 174.700 -0.095 0.000 1.030 267 T CA -0.821 61.218 62.100 -0.102 0.000 1.020 267 T CB 2.281 71.109 68.868 -0.066 0.000 1.056 267 T HN 0.341 nan 8.240 nan 0.000 0.480 268 V N 1.384 121.260 119.914 -0.063 0.000 2.735 268 V HA 0.770 4.890 4.120 0.001 0.000 0.310 268 V C -1.391 174.682 176.094 -0.035 0.000 1.061 268 V CA -0.598 61.679 62.300 -0.038 0.000 0.913 268 V CB 1.799 33.606 31.823 -0.027 0.000 1.005 268 V HN 1.211 nan 8.190 nan 0.000 0.428 269 Q N 4.011 123.792 119.800 -0.032 0.000 2.268 269 Q HA 0.460 4.800 4.340 0.001 0.000 0.266 269 Q C -1.366 174.593 176.000 -0.068 0.000 1.006 269 Q CA -0.568 55.197 55.803 -0.063 0.000 0.824 269 Q CB 2.252 30.932 28.738 -0.097 0.000 1.306 269 Q HN 0.830 nan 8.270 nan 0.000 0.424 270 Q N 1.806 121.574 119.800 -0.054 0.000 2.312 270 Q HA 0.274 4.614 4.340 0.001 0.000 0.236 270 Q C -0.994 174.949 176.000 -0.094 0.000 0.965 270 Q CA -0.223 55.577 55.803 -0.005 0.000 0.894 270 Q CB 1.048 29.797 28.738 0.019 0.000 1.225 270 Q HN 0.553 nan 8.270 nan 0.000 0.478 271 Y N 0.984 121.286 120.300 0.003 0.000 2.374 271 Y HA 0.055 4.606 4.550 0.000 0.000 0.322 271 Y C 0.897 176.799 175.900 0.002 0.000 1.275 271 Y CA -0.618 57.484 58.100 0.003 0.000 1.307 271 Y CB 0.720 39.184 38.460 0.006 0.000 1.282 271 Y HN 0.714 nan 8.280 nan 0.000 0.509 272 N N -1.016 117.775 118.700 0.153 0.000 2.288 272 N HA -0.023 4.718 4.740 0.001 0.000 0.237 272 N C 0.609 176.175 175.510 0.094 0.000 1.311 272 N CA 0.246 53.350 53.050 0.090 0.000 0.909 272 N CB -0.135 38.391 38.487 0.065 0.000 1.167 272 N HN 0.639 nan 8.380 nan 0.000 0.476 273 T N -0.356 114.232 114.554 0.057 0.000 2.803 273 T HA -0.097 4.253 4.350 0.001 0.000 0.269 273 T C 1.628 176.351 174.700 0.039 0.000 1.052 273 T CA 1.884 64.010 62.100 0.043 0.000 1.136 273 T CB -0.529 68.357 68.868 0.029 0.000 0.864 273 T HN 0.729 nan 8.240 nan 0.000 0.467 274 A N 0.402 123.248 122.820 0.043 0.000 2.119 274 A HA 0.457 4.777 4.320 0.001 0.000 0.216 274 A C 1.919 179.518 177.584 0.024 0.000 1.152 274 A CA 0.985 53.040 52.037 0.030 0.000 0.708 274 A CB -0.724 18.294 19.000 0.031 0.000 0.805 274 A HN 0.815 nan 8.150 nan 0.000 0.460 275 G N -1.167 107.662 108.800 0.048 0.000 2.182 275 G HA2 -0.242 3.718 3.960 0.001 0.000 0.248 275 G HA3 -0.242 3.718 3.960 0.001 0.000 0.248 275 G C 0.641 175.535 174.900 -0.009 0.000 1.042 275 G CA 1.352 46.447 45.100 -0.007 0.000 0.775 275 G HN 1.319 nan 8.290 nan 0.000 0.501 276 T N -3.643 110.981 114.554 0.116 0.000 2.964 276 T HA 0.577 4.928 4.350 0.001 0.000 0.250 276 T C 0.940 175.777 174.700 0.228 0.000 0.982 276 T CA 1.284 63.457 62.100 0.120 0.000 0.959 276 T CB 0.563 69.471 68.868 0.067 0.000 1.141 276 T HN 1.691 nan 8.240 nan 0.000 0.494 277 S N 0.628 116.487 115.700 0.264 0.000 2.564 277 S HA 0.736 5.207 4.470 0.001 0.000 0.274 277 S C -0.746 173.836 174.600 -0.029 0.000 1.124 277 S CA -1.106 57.177 58.200 0.138 0.000 0.869 277 S CB 1.403 64.633 63.200 0.050 0.000 1.105 277 S HN 0.308 nan 8.310 nan 0.000 0.472 278 L N 1.132 122.195 121.223 -0.266 0.000 2.464 278 L HA 0.542 4.883 4.340 0.001 0.000 0.264 278 L C 0.525 177.286 176.870 -0.180 0.000 1.199 278 L CA -0.012 54.584 54.840 -0.407 0.000 0.818 278 L CB 0.498 42.324 42.059 -0.389 0.000 1.102 278 L HN 0.821 nan 8.230 nan 0.000 0.473 279 E N -0.704 119.405 120.200 -0.152 0.000 2.408 279 E HA 0.538 4.888 4.350 0.001 0.000 0.275 279 E C -0.060 176.498 176.600 -0.071 0.000 0.935 279 E CA 0.160 56.513 56.400 -0.079 0.000 0.775 279 E CB 2.004 31.678 29.700 -0.042 0.000 1.277 279 E HN 0.724 nan 8.360 nan 0.000 0.455 280 G N 1.268 110.038 108.800 -0.049 0.000 2.547 280 G HA2 -0.247 3.713 3.960 0.001 0.000 0.271 280 G HA3 -0.247 3.713 3.960 0.001 0.000 0.271 280 G C -0.340 174.532 174.900 -0.047 0.000 1.209 280 G CA 0.013 45.088 45.100 -0.041 0.000 0.959 280 G HN 1.100 nan 8.290 nan 0.000 0.563 281 S N -0.695 114.979 115.700 -0.043 0.000 2.599 281 S HA 0.872 5.343 4.470 0.001 0.000 0.294 281 S C 0.026 174.598 174.600 -0.047 0.000 1.094 281 S CA 0.540 58.714 58.200 -0.043 0.000 0.931 281 S CB 1.909 65.089 63.200 -0.033 0.000 1.093 281 S HN 2.412 nan 8.310 nan 0.000 0.488 282 A N 1.723 124.515 122.820 -0.048 0.000 2.401 282 A HA 0.661 4.981 4.320 0.001 0.000 0.259 282 A C 0.464 178.025 177.584 -0.039 0.000 1.103 282 A CA -0.270 51.739 52.037 -0.047 0.000 0.789 282 A CB -0.210 18.762 19.000 -0.047 0.000 1.035 282 A HN 1.613 nan 8.150 nan 0.000 0.491 283 S N 1.696 117.373 115.700 -0.038 0.000 2.526 283 S HA 0.526 4.996 4.470 0.001 0.000 0.293 283 S C -0.528 174.048 174.600 -0.041 0.000 1.092 283 S CA -0.756 57.423 58.200 -0.034 0.000 0.980 283 S CB 1.402 64.585 63.200 -0.028 0.000 1.048 283 S HN 0.823 nan 8.310 nan 0.000 0.483 284 E N 2.210 122.387 120.200 -0.038 0.000 2.360 284 E HA 0.158 4.508 4.350 0.001 0.000 0.269 284 E C -0.493 176.080 176.600 -0.046 0.000 1.022 284 E CA -0.602 55.771 56.400 -0.045 0.000 0.887 284 E CB 0.392 30.071 29.700 -0.036 0.000 0.990 284 E HN 0.556 nan 8.360 nan 0.000 0.426 285 I N 5.545 126.079 120.570 -0.061 0.000 2.452 285 I HA -0.010 4.160 4.170 0.001 0.000 0.287 285 I C 1.030 177.121 176.117 -0.043 0.000 1.079 285 I CA 0.127 61.393 61.300 -0.056 0.000 1.387 285 I CB 0.912 38.863 38.000 -0.081 0.000 1.404 285 I HN 0.567 nan 8.210 nan 0.000 0.522 286 K N 4.859 125.241 120.400 -0.030 0.000 2.314 286 K HA 0.077 4.398 4.320 0.001 0.000 0.198 286 K C 0.254 176.843 176.600 -0.018 0.000 1.045 286 K CA 0.500 56.774 56.287 -0.022 0.000 0.988 286 K CB -0.069 32.420 32.500 -0.017 0.000 0.783 286 K HN 0.802 nan 8.250 nan 0.000 0.484 287 N N -1.636 117.053 118.700 -0.018 0.000 3.179 287 N HA -0.012 4.728 4.740 0.001 0.000 0.250 287 N C 0.326 175.829 175.510 -0.012 0.000 1.507 287 N CA -0.683 52.359 53.050 -0.013 0.000 0.883 287 N CB 0.208 38.690 38.487 -0.009 0.000 1.435 287 N HN -0.186 nan 8.380 nan 0.000 0.532 288 L N 0.337 121.556 121.223 -0.006 0.000 2.042 288 L HA -0.057 4.283 4.340 0.001 0.000 0.210 288 L C 2.201 179.070 176.870 -0.001 0.000 1.076 288 L CA 2.418 57.257 54.840 -0.002 0.000 0.749 288 L CB -1.010 41.050 42.059 0.001 0.000 0.893 288 L HN 0.799 nan 8.230 nan 0.000 0.432 289 S N -0.858 114.841 115.700 -0.002 0.000 2.374 289 S HA -0.256 4.215 4.470 0.001 0.000 0.227 289 S C 1.914 176.512 174.600 -0.002 0.000 1.037 289 S CA 1.788 59.987 58.200 -0.001 0.000 1.024 289 S CB -0.320 62.879 63.200 -0.002 0.000 0.861 289 S HN 0.652 nan 8.310 nan 0.000 0.456 290 E N -0.071 120.125 120.200 -0.006 0.000 2.150 290 E HA -0.099 4.251 4.350 0.001 0.000 0.193 290 E C 2.001 178.595 176.600 -0.010 0.000 0.985 290 E CA 0.969 57.364 56.400 -0.009 0.000 0.814 290 E CB -0.190 29.501 29.700 -0.015 0.000 0.752 290 E HN 0.380 nan 8.360 nan 0.000 0.466 291 L N 1.692 122.908 121.223 -0.011 0.000 2.027 291 L HA -0.175 4.165 4.340 0.001 0.000 0.206 291 L C 1.894 178.769 176.870 0.007 0.000 1.074 291 L CA 1.835 56.669 54.840 -0.009 0.000 0.745 291 L CB -0.179 41.875 42.059 -0.007 0.000 0.898 291 L HN -0.105 nan 8.230 nan 0.000 0.433 292 K N -0.510 119.896 120.400 0.009 0.000 2.063 292 K HA -0.178 4.142 4.320 0.001 0.000 0.208 292 K C 1.857 178.465 176.600 0.013 0.000 1.048 292 K CA 1.495 57.791 56.287 0.014 0.000 0.928 292 K CB -0.394 32.112 32.500 0.011 0.000 0.713 292 K HN 0.403 nan 8.250 nan 0.000 0.442 293 N N 1.061 119.766 118.700 0.009 0.000 2.149 293 N HA -0.145 4.595 4.740 0.001 0.000 0.188 293 N C 1.618 177.136 175.510 0.014 0.000 1.019 293 N CA 1.281 54.337 53.050 0.010 0.000 0.857 293 N CB -0.276 38.214 38.487 0.005 0.000 0.997 293 N HN 0.198 nan 8.380 nan 0.000 0.426 294 A N 0.459 123.288 122.820 0.014 0.000 2.172 294 A HA 0.032 4.352 4.320 0.001 0.000 0.216 294 A C 1.993 179.596 177.584 0.031 0.000 1.154 294 A CA 0.581 52.630 52.037 0.021 0.000 0.701 294 A CB -0.388 18.622 19.000 0.016 0.000 0.789 294 A HN 0.232 nan 8.150 nan 0.000 0.465 295 L N -1.086 120.155 121.223 0.030 0.000 2.592 295 L HA 0.103 4.443 4.340 0.001 0.000 0.227 295 L C 0.897 177.784 176.870 0.028 0.000 1.127 295 L CA -0.011 54.850 54.840 0.035 0.000 0.884 295 L CB -0.159 41.922 42.059 0.036 0.000 1.065 295 L HN 0.206 nan 8.230 nan 0.000 0.457 296 K N 0.000 120.414 120.400 0.023 0.000 2.780 296 K HA 0.000 4.320 4.320 0.001 0.000 0.191 296 K CA 0.000 56.299 56.287 0.019 0.000 0.838 296 K CB 0.000 32.509 32.500 0.016 0.000 1.064 296 K HN 0.000 nan 8.250 nan 0.000 0.543