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 2rcz_1_B DATA FIRST_RESID 184 DATA SEQUENCE GSKVTLVKSR KNEEYGLRLA SHIFVKEISQ DSLAARDGNI QEGDVVLKIN DATA SEQUENCE GTVTENMSLT DAKTLIERSK GKLKMVVQRD E 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 184 G HA2 0.000 nan 3.960 nan 0.000 0.244 184 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 184 G C 0.000 174.891 174.900 -0.015 0.000 0.946 184 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 185 S N -0.022 115.669 115.700 -0.015 0.000 2.539 185 S HA 0.362 4.833 4.470 0.000 0.000 0.226 185 S C 0.631 175.219 174.600 -0.020 0.000 1.054 185 S CA 0.015 58.204 58.200 -0.018 0.000 0.910 185 S CB 0.473 63.663 63.200 -0.017 0.000 0.818 185 S HN 0.310 nan 8.310 nan 0.000 0.490 186 K N 2.026 122.415 120.400 -0.018 0.000 2.234 186 K HA 0.609 4.929 4.320 0.000 0.000 0.282 186 K C -1.310 175.277 176.600 -0.022 0.000 1.039 186 K CA -0.253 56.022 56.287 -0.020 0.000 0.928 186 K CB 1.686 34.176 32.500 -0.016 0.000 1.039 186 K HN 0.024 nan 8.250 nan 0.000 0.470 187 V N 2.170 122.066 119.914 -0.029 0.000 2.709 187 V HA 0.316 4.437 4.120 0.000 0.000 0.308 187 V C -0.544 175.527 176.094 -0.038 0.000 1.062 187 V CA -0.860 61.422 62.300 -0.031 0.000 0.901 187 V CB 2.224 34.024 31.823 -0.038 0.000 1.003 187 V HN 0.762 nan 8.190 nan 0.000 0.425 188 T N 5.814 120.352 114.554 -0.028 0.000 2.841 188 T HA 0.676 5.026 4.350 0.000 0.000 0.285 188 T C -0.624 174.068 174.700 -0.012 0.000 0.991 188 T CA -0.349 61.735 62.100 -0.027 0.000 0.966 188 T CB 1.038 69.900 68.868 -0.011 0.000 0.962 188 T HN 0.385 nan 8.240 nan 0.000 0.438 189 L N 3.697 124.907 121.223 -0.021 0.000 2.322 189 L HA 0.846 5.186 4.340 0.000 0.000 0.281 189 L C -0.159 176.793 176.870 0.136 0.000 1.014 189 L CA -1.272 53.599 54.840 0.051 0.000 0.815 189 L CB 1.708 43.793 42.059 0.043 0.000 1.247 189 L HN 0.460 nan 8.230 nan 0.000 0.421 190 V N 0.415 120.416 119.914 0.145 0.000 2.709 190 V HA 0.541 4.661 4.120 0.000 0.000 0.308 190 V C -0.531 175.629 176.094 0.110 0.000 1.062 190 V CA -0.896 61.492 62.300 0.147 0.000 0.901 190 V CB 1.903 33.772 31.823 0.077 0.000 1.003 190 V HN 0.693 nan 8.190 nan 0.000 0.425 191 K N 2.880 123.324 120.400 0.074 0.000 2.144 191 K HA 0.512 4.832 4.320 0.000 0.000 0.270 191 K C 0.681 177.276 176.600 -0.009 0.000 1.005 191 K CA -0.101 56.173 56.287 -0.020 0.000 0.932 191 K CB 1.622 34.052 32.500 -0.116 0.000 1.021 191 K HN 0.817 nan 8.250 nan 0.000 0.462 192 S N 1.497 117.186 115.700 -0.019 0.000 2.492 192 S HA 0.086 4.556 4.470 0.000 0.000 0.218 192 S C 0.198 174.785 174.600 -0.021 0.000 1.016 192 S CA 0.243 58.436 58.200 -0.012 0.000 0.916 192 S CB 0.272 63.467 63.200 -0.009 0.000 0.791 192 S HN 0.471 nan 8.310 nan 0.000 0.513 193 R N 0.862 121.341 120.500 -0.035 0.000 2.808 193 R HA 0.500 4.841 4.340 0.000 0.000 0.272 193 R C -1.134 175.133 176.300 -0.055 0.000 0.995 193 R CA -0.981 55.097 56.100 -0.037 0.000 0.917 193 R CB 1.027 31.307 30.300 -0.033 0.000 1.217 193 R HN -0.121 nan 8.270 nan 0.000 0.471 194 K N 0.830 121.202 120.400 -0.046 0.000 2.355 194 K HA 0.035 4.355 4.320 0.000 0.000 0.270 194 K C -0.051 176.510 176.600 -0.064 0.000 1.003 194 K CA 0.567 56.821 56.287 -0.055 0.000 0.957 194 K CB 0.091 32.568 32.500 -0.037 0.000 0.939 194 K HN 0.722 nan 8.250 nan 0.000 0.482 195 N N 0.531 119.183 118.700 -0.080 0.000 2.713 195 N HA -0.256 4.484 4.740 0.000 0.000 0.251 195 N C -1.018 174.440 175.510 -0.087 0.000 1.117 195 N CA 0.938 53.940 53.050 -0.079 0.000 0.770 195 N CB -0.584 37.873 38.487 -0.051 0.000 1.137 195 N HN 0.735 nan 8.380 nan 0.000 0.566 196 E N 0.906 121.042 120.200 -0.108 0.000 2.404 196 E HA 0.055 4.406 4.350 0.000 0.000 0.261 196 E C -0.219 176.274 176.600 -0.179 0.000 1.074 196 E CA 0.262 56.591 56.400 -0.118 0.000 0.917 196 E CB 0.596 30.224 29.700 -0.119 0.000 0.965 196 E HN 0.145 nan 8.360 nan 0.000 0.433 197 E N 1.743 121.857 120.200 -0.144 0.000 2.227 197 E HA 0.102 4.452 4.350 0.000 0.000 0.268 197 E C -0.063 176.440 176.600 -0.161 0.000 0.990 197 E CA -0.539 55.764 56.400 -0.161 0.000 0.856 197 E CB 0.737 30.402 29.700 -0.057 0.000 1.159 197 E HN 0.567 nan 8.360 nan 0.000 0.401 198 Y N 0.504 120.801 120.300 -0.005 0.000 2.314 198 Y HA 0.031 4.581 4.550 -0.000 0.000 0.293 198 Y C 1.816 177.712 175.900 -0.006 0.000 1.129 198 Y CA 1.320 59.417 58.100 -0.005 0.000 1.201 198 Y CB 0.050 38.507 38.460 -0.006 0.000 0.999 198 Y HN 0.909 nan 8.280 nan 0.000 0.541 199 G N -0.111 108.772 108.800 0.138 0.000 2.141 199 G HA2 -0.245 3.715 3.960 0.000 0.000 0.231 199 G HA3 -0.245 3.715 3.960 0.000 0.000 0.231 199 G C -0.196 174.745 174.900 0.069 0.000 0.984 199 G CA -0.046 45.100 45.100 0.077 0.000 0.660 199 G HN 0.220 nan 8.290 nan 0.000 0.525 200 L N 0.258 121.536 121.223 0.091 0.000 2.307 200 L HA 0.657 4.997 4.340 0.000 0.000 0.284 200 L C 0.685 177.577 176.870 0.037 0.000 1.023 200 L CA -0.963 53.906 54.840 0.048 0.000 0.810 200 L CB 1.744 43.821 42.059 0.031 0.000 1.231 200 L HN 0.224 nan 8.230 nan 0.000 0.423 201 R N 4.008 124.516 120.500 0.014 0.000 2.387 201 R HA 0.650 4.990 4.340 0.000 0.000 0.314 201 R C -1.304 174.988 176.300 -0.012 0.000 0.958 201 R CA -0.549 55.554 56.100 0.005 0.000 0.846 201 R CB 1.111 31.413 30.300 0.002 0.000 1.147 201 R HN 0.595 nan 8.270 nan 0.000 0.447 202 L N 3.027 124.241 121.223 -0.015 0.000 2.352 202 L HA 0.821 5.161 4.340 0.000 0.000 0.269 202 L C -0.059 176.784 176.870 -0.044 0.000 1.034 202 L CA -0.846 53.974 54.840 -0.033 0.000 0.806 202 L CB 1.811 43.854 42.059 -0.027 0.000 1.244 202 L HN 0.827 nan 8.230 nan 0.000 0.447 203 A N 0.874 123.649 122.820 -0.074 0.000 2.567 203 A HA 0.831 5.151 4.320 0.000 0.000 0.289 203 A C -1.007 176.511 177.584 -0.110 0.000 1.177 203 A CA -0.389 51.592 52.037 -0.093 0.000 0.694 203 A CB 1.985 20.904 19.000 -0.135 0.000 1.292 203 A HN 0.640 nan 8.150 nan 0.000 0.425 204 S N -0.737 114.906 115.700 -0.095 0.000 2.548 204 S HA 0.786 5.256 4.470 0.000 0.000 0.286 204 S C -1.007 173.593 174.600 -0.000 0.000 1.098 204 S CA -0.497 57.676 58.200 -0.045 0.000 0.930 204 S CB 1.106 64.317 63.200 0.018 0.000 1.070 204 S HN 0.788 nan 8.310 nan 0.000 0.480 205 H N 0.700 119.814 119.070 0.073 0.000 2.637 205 H HA 0.510 5.066 4.556 -0.000 0.000 0.363 205 H C -0.633 174.792 175.328 0.162 0.000 1.131 205 H CA -1.171 54.933 56.048 0.094 0.000 1.183 205 H CB 1.348 31.160 29.762 0.082 0.000 1.637 205 H HN 0.457 nan 8.280 nan 0.000 0.531 206 I N 4.345 125.070 120.570 0.258 0.000 2.428 206 I HA 0.123 4.293 4.170 0.000 0.000 0.289 206 I C -0.170 176.079 176.117 0.219 0.000 1.019 206 I CA 0.027 61.427 61.300 0.166 0.000 1.351 206 I CB -0.107 37.931 38.000 0.063 0.000 1.412 206 I HN 0.480 nan 8.210 nan 0.000 0.513 207 F N 4.440 124.401 119.950 0.017 0.000 2.643 207 F HA 0.689 5.217 4.527 0.001 0.000 0.314 207 F C -1.022 174.777 175.800 -0.001 0.000 1.096 207 F CA -1.201 56.798 58.000 -0.001 0.000 0.953 207 F CB 0.992 39.998 39.000 0.009 0.000 1.345 207 F HN -0.037 nan 8.300 nan 0.000 0.468 208 V N 2.819 122.778 119.914 0.074 0.000 2.389 208 V HA 0.179 4.299 4.120 0.000 0.000 0.264 208 V C 0.771 176.867 176.094 0.003 0.000 1.049 208 V CA -0.239 62.039 62.300 -0.035 0.000 0.932 208 V CB 0.722 32.560 31.823 0.024 0.000 1.011 208 V HN 0.891 nan 8.190 nan 0.000 0.475 209 K N 4.442 124.731 120.400 -0.185 0.000 2.137 209 K HA 0.210 4.530 4.320 0.000 0.000 0.202 209 K C 0.734 177.340 176.600 0.011 0.000 1.052 209 K CA 1.447 57.694 56.287 -0.067 0.000 0.961 209 K CB 0.294 32.681 32.500 -0.189 0.000 0.741 209 K HN 0.848 nan 8.250 nan 0.000 0.452 210 E N -0.113 120.072 120.200 -0.025 0.000 2.372 210 E HA 0.537 4.887 4.350 0.000 0.000 0.279 210 E C -1.290 175.303 176.600 -0.012 0.000 0.946 210 E CA -0.675 55.721 56.400 -0.007 0.000 0.769 210 E CB 0.914 30.606 29.700 -0.013 0.000 1.230 210 E HN 0.207 nan 8.360 nan 0.000 0.442 211 I N 1.909 122.477 120.570 -0.002 0.000 2.418 211 I HA 0.392 4.563 4.170 0.000 0.000 0.287 211 I C 0.054 176.169 176.117 -0.004 0.000 1.008 211 I CA -0.905 60.392 61.300 -0.005 0.000 1.104 211 I CB 2.160 40.161 38.000 0.001 0.000 1.264 211 I HN 0.513 nan 8.210 nan 0.000 0.438 212 S N 5.004 120.700 115.700 -0.007 0.000 2.576 212 S HA 0.135 4.605 4.470 0.000 0.000 0.276 212 S C -0.145 174.452 174.600 -0.004 0.000 1.339 212 S CA -0.518 57.678 58.200 -0.006 0.000 1.039 212 S CB 1.023 64.218 63.200 -0.008 0.000 0.902 212 S HN 0.601 nan 8.310 nan 0.000 0.516 213 Q N 0.850 120.649 119.800 -0.002 0.000 2.392 213 Q HA 0.047 4.387 4.340 0.000 0.000 0.262 213 Q C -0.301 175.698 176.000 -0.002 0.000 1.003 213 Q CA 0.299 56.101 55.803 -0.002 0.000 0.888 213 Q CB 0.233 28.970 28.738 -0.001 0.000 1.260 213 Q HN 0.736 nan 8.270 nan 0.000 0.435 214 D N 0.894 121.293 120.400 -0.002 0.000 2.835 214 D HA -0.160 4.480 4.640 0.000 0.000 0.230 214 D C -1.359 174.939 176.300 -0.003 0.000 1.130 214 D CA 1.246 55.245 54.000 -0.002 0.000 0.738 214 D CB -1.080 39.719 40.800 -0.002 0.000 1.090 214 D HN 0.520 nan 8.370 nan 0.000 0.433 215 S N -1.866 113.832 115.700 -0.004 0.000 2.689 215 S HA 0.681 5.151 4.470 0.000 0.000 0.306 215 S C 1.661 176.258 174.600 -0.004 0.000 1.104 215 S CA -0.804 57.393 58.200 -0.005 0.000 0.973 215 S CB 1.405 64.601 63.200 -0.006 0.000 1.121 215 S HN 0.081 nan 8.310 nan 0.000 0.523 216 L N 0.648 121.868 121.223 -0.005 0.000 2.046 216 L HA -0.059 4.281 4.340 0.000 0.000 0.208 216 L C 3.011 179.879 176.870 -0.004 0.000 1.077 216 L CA 1.707 56.544 54.840 -0.004 0.000 0.747 216 L CB -0.978 41.078 42.059 -0.005 0.000 0.896 216 L HN 0.937 nan 8.230 nan 0.000 0.432 217 A N -0.072 122.745 122.820 -0.005 0.000 1.930 217 A HA -0.118 4.202 4.320 0.000 0.000 0.217 217 A C 2.527 180.110 177.584 -0.002 0.000 1.175 217 A CA 1.574 53.609 52.037 -0.004 0.000 0.627 217 A CB -0.611 18.385 19.000 -0.006 0.000 0.815 217 A HN 0.396 nan 8.150 nan 0.000 0.443 218 A N -0.351 122.468 122.820 -0.002 0.000 1.930 218 A HA -0.127 4.193 4.320 0.000 0.000 0.217 218 A C 2.264 179.848 177.584 -0.000 0.000 1.175 218 A CA 1.395 53.431 52.037 -0.001 0.000 0.627 218 A CB -0.385 18.614 19.000 -0.001 0.000 0.815 218 A HN 0.514 nan 8.150 nan 0.000 0.443 219 R N -0.930 119.569 120.500 -0.001 0.000 2.119 219 R HA -0.066 4.274 4.340 0.000 0.000 0.222 219 R C 1.807 178.106 176.300 -0.001 0.000 1.088 219 R CA 1.257 57.356 56.100 -0.001 0.000 0.984 219 R CB -0.290 30.009 30.300 -0.001 0.000 0.884 219 R HN 0.691 nan 8.270 nan 0.000 0.447 220 D N -0.607 119.793 120.400 -0.001 0.000 2.084 220 D HA -0.102 4.539 4.640 0.000 0.000 0.196 220 D C 1.143 177.443 176.300 -0.000 0.000 0.985 220 D CA 2.045 56.044 54.000 -0.001 0.000 0.826 220 D CB -0.016 40.783 40.800 -0.001 0.000 0.978 220 D HN 0.292 nan 8.370 nan 0.000 0.456 221 G N -1.430 107.370 108.800 0.000 0.000 2.148 221 G HA2 -0.381 3.579 3.960 0.000 0.000 0.254 221 G HA3 -0.381 3.579 3.960 0.000 0.000 0.254 221 G C 0.818 175.719 174.900 0.002 0.000 0.981 221 G CA 1.116 46.217 45.100 0.001 0.000 0.670 221 G HN 0.692 nan 8.290 nan 0.000 0.528 222 N N -0.667 118.033 118.700 0.001 0.000 2.280 222 N HA 0.641 5.381 4.740 0.000 0.000 0.192 222 N C 0.675 176.186 175.510 0.002 0.000 1.109 222 N CA 0.873 53.924 53.050 0.001 0.000 0.855 222 N CB 0.578 39.064 38.487 -0.000 0.000 0.974 222 N HN 1.019 nan 8.380 nan 0.000 0.482 223 I N -0.386 120.186 120.570 0.003 0.000 2.545 223 I HA 0.614 4.785 4.170 0.000 0.000 0.292 223 I C -0.514 175.608 176.117 0.010 0.000 1.040 223 I CA -0.611 60.693 61.300 0.006 0.000 1.068 223 I CB 1.906 39.908 38.000 0.003 0.000 1.251 223 I HN 0.381 nan 8.210 nan 0.000 0.424 224 Q N 4.849 124.659 119.800 0.016 0.000 2.458 224 Q HA 0.506 4.846 4.340 0.000 0.000 0.282 224 Q C -0.834 175.188 176.000 0.037 0.000 1.106 224 Q CA -0.797 55.018 55.803 0.021 0.000 0.814 224 Q CB 1.180 29.929 28.738 0.018 0.000 1.425 224 Q HN 0.750 nan 8.270 nan 0.000 0.437 225 E N -0.026 120.199 120.200 0.041 0.000 2.452 225 E HA 0.344 4.694 4.350 0.000 0.000 0.261 225 E C 0.909 177.564 176.600 0.092 0.000 0.987 225 E CA 1.466 57.906 56.400 0.068 0.000 0.926 225 E CB 0.359 30.094 29.700 0.058 0.000 0.934 225 E HN 1.270 nan 8.360 nan 0.000 0.452 226 G N 3.185 112.087 108.800 0.170 0.000 2.234 226 G HA2 -0.223 3.737 3.960 0.000 0.000 0.235 226 G HA3 -0.223 3.737 3.960 0.000 0.000 0.235 226 G C -0.111 174.864 174.900 0.124 0.000 0.997 226 G CA -0.139 45.055 45.100 0.156 0.000 0.623 226 G HN 0.577 nan 8.290 nan 0.000 0.514 227 D N 0.863 121.327 120.400 0.107 0.000 2.455 227 D HA 0.403 5.043 4.640 0.000 0.000 0.241 227 D C 0.763 177.122 176.300 0.098 0.000 1.138 227 D CA 0.150 54.189 54.000 0.065 0.000 0.877 227 D CB 1.595 42.418 40.800 0.038 0.000 1.187 227 D HN 0.188 nan 8.370 nan 0.000 0.451 228 V N 3.137 123.066 119.914 0.025 0.000 2.461 228 V HA 0.107 4.227 4.120 0.000 0.000 0.275 228 V C 0.395 176.459 176.094 -0.051 0.000 1.047 228 V CA -0.616 61.672 62.300 -0.021 0.000 0.955 228 V CB 1.581 33.277 31.823 -0.211 0.000 0.988 228 V HN 0.217 nan 8.190 nan 0.000 0.471 229 V N 7.119 127.021 119.914 -0.020 0.000 2.348 229 V HA 0.242 4.362 4.120 0.000 0.000 0.270 229 V C 0.873 176.943 176.094 -0.039 0.000 1.037 229 V CA -0.100 62.187 62.300 -0.023 0.000 0.872 229 V CB 1.118 32.940 31.823 -0.002 0.000 1.002 229 V HN 0.749 nan 8.190 nan 0.000 0.464 230 L N 3.569 124.764 121.223 -0.047 0.000 2.307 230 L HA 0.250 4.591 4.340 0.000 0.000 0.211 230 L C 0.787 177.654 176.870 -0.004 0.000 1.099 230 L CA 0.945 55.763 54.840 -0.036 0.000 0.816 230 L CB 0.073 42.107 42.059 -0.041 0.000 0.952 230 L HN 0.543 nan 8.230 nan 0.000 0.455 231 K N 0.178 120.576 120.400 -0.004 0.000 2.542 231 K HA 0.543 4.863 4.320 0.000 0.000 0.259 231 K C -1.314 175.285 176.600 -0.000 0.000 0.932 231 K CA -0.469 55.819 56.287 0.002 0.000 0.820 231 K CB 3.029 35.530 32.500 0.002 0.000 1.345 231 K HN -0.134 nan 8.250 nan 0.000 0.432 232 I N 2.798 123.369 120.570 0.002 0.000 2.439 232 I HA 0.184 4.355 4.170 0.000 0.000 0.283 232 I C -0.389 175.728 176.117 -0.000 0.000 1.023 232 I CA -0.719 60.580 61.300 -0.001 0.000 1.100 232 I CB 1.479 39.478 38.000 -0.002 0.000 1.238 232 I HN 0.636 nan 8.210 nan 0.000 0.445 233 N N 5.274 123.974 118.700 -0.001 0.000 2.714 233 N HA -0.212 4.528 4.740 0.000 0.000 0.252 233 N C 0.898 176.409 175.510 0.001 0.000 1.014 233 N CA 1.425 54.475 53.050 -0.001 0.000 0.735 233 N CB -0.742 37.744 38.487 -0.001 0.000 0.924 233 N HN 1.173 nan 8.380 nan 0.000 0.540 234 G N -2.777 106.024 108.800 0.002 0.000 2.241 234 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 234 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 234 G C 0.219 175.122 174.900 0.005 0.000 0.998 234 G CA 0.509 45.611 45.100 0.003 0.000 0.621 234 G HN 0.511 nan 8.290 nan 0.000 0.519 235 T N 2.151 116.708 114.554 0.006 0.000 2.771 235 T HA 0.532 4.882 4.350 0.000 0.000 0.291 235 T C 0.718 175.425 174.700 0.012 0.000 0.954 235 T CA 0.218 62.323 62.100 0.008 0.000 1.045 235 T CB 1.822 70.694 68.868 0.007 0.000 0.917 235 T HN 1.274 nan 8.240 nan 0.000 0.484 236 V N 2.567 122.490 119.914 0.016 0.000 2.637 236 V HA 0.364 4.485 4.120 0.000 0.000 0.296 236 V C 1.188 177.300 176.094 0.030 0.000 1.046 236 V CA -0.149 62.164 62.300 0.023 0.000 1.066 236 V CB 0.518 32.357 31.823 0.026 0.000 0.968 236 V HN 1.009 nan 8.190 nan 0.000 0.483 237 T N -0.297 114.280 114.554 0.039 0.000 3.069 237 T HA 0.210 4.560 4.350 0.000 0.000 0.252 237 T C 0.511 175.262 174.700 0.085 0.000 1.053 237 T CA 0.237 62.367 62.100 0.050 0.000 0.964 237 T CB -0.240 68.654 68.868 0.044 0.000 1.005 237 T HN 0.860 nan 8.240 nan 0.000 0.532 238 E N 1.975 122.238 120.200 0.104 0.000 2.465 238 E HA 0.044 4.394 4.350 0.000 0.000 0.260 238 E C -0.081 176.564 176.600 0.074 0.000 0.980 238 E CA 0.018 56.501 56.400 0.137 0.000 0.927 238 E CB 0.051 29.832 29.700 0.136 0.000 0.934 238 E HN 0.259 nan 8.360 nan 0.000 0.459 239 N N 2.148 120.884 118.700 0.060 0.000 2.800 239 N HA -0.246 4.494 4.740 0.000 0.000 0.250 239 N C -0.609 174.921 175.510 0.033 0.000 1.078 239 N CA 1.128 54.196 53.050 0.031 0.000 0.804 239 N CB -1.477 37.020 38.487 0.017 0.000 1.135 239 N HN 0.600 nan 8.380 nan 0.000 0.565 240 M N 0.938 120.565 119.600 0.044 0.000 2.277 240 M HA 0.263 4.743 4.480 0.000 0.000 0.350 240 M C 0.648 176.967 176.300 0.031 0.000 1.180 240 M CA -0.419 54.901 55.300 0.033 0.000 1.103 240 M CB 0.922 33.542 32.600 0.033 0.000 1.577 240 M HN 0.243 nan 8.290 nan 0.000 0.459 241 S N 3.840 119.552 115.700 0.021 0.000 2.579 241 S HA 0.057 4.527 4.470 0.000 0.000 0.275 241 S C 0.762 175.369 174.600 0.012 0.000 1.345 241 S CA -0.750 57.461 58.200 0.017 0.000 1.031 241 S CB 0.952 64.158 63.200 0.011 0.000 0.892 241 S HN 0.869 nan 8.310 nan 0.000 0.529 242 L N 2.923 124.150 121.223 0.007 0.000 2.083 242 L HA 0.003 4.343 4.340 0.000 0.000 0.209 242 L C 2.461 179.323 176.870 -0.014 0.000 1.083 242 L CA 2.238 57.073 54.840 -0.009 0.000 0.752 242 L CB -1.644 40.403 42.059 -0.020 0.000 0.899 242 L HN 0.965 nan 8.230 nan 0.000 0.433 243 T N -0.458 114.091 114.554 -0.009 0.000 2.788 243 T HA -0.156 4.194 4.350 0.000 0.000 0.268 243 T C 1.475 176.171 174.700 -0.007 0.000 1.044 243 T CA 1.505 63.600 62.100 -0.010 0.000 1.139 243 T CB -0.317 68.547 68.868 -0.006 0.000 0.867 243 T HN 0.395 nan 8.240 nan 0.000 0.454 244 D N 1.156 121.555 120.400 -0.002 0.000 2.117 244 D HA 0.007 4.648 4.640 0.000 0.000 0.197 244 D C 2.349 178.648 176.300 -0.002 0.000 0.987 244 D CA 1.167 55.167 54.000 0.000 0.000 0.829 244 D CB -0.416 40.387 40.800 0.005 0.000 0.961 244 D HN 0.395 nan 8.370 nan 0.000 0.460 245 A N 1.148 123.966 122.820 -0.003 0.000 1.902 245 A HA -0.209 4.111 4.320 0.000 0.000 0.217 245 A C 2.057 179.632 177.584 -0.014 0.000 1.181 245 A CA 1.483 53.516 52.037 -0.006 0.000 0.623 245 A CB -0.392 18.604 19.000 -0.008 0.000 0.818 245 A HN 0.151 nan 8.150 nan 0.000 0.443 246 K N -0.817 119.571 120.400 -0.020 0.000 2.103 246 K HA -0.114 4.206 4.320 0.000 0.000 0.207 246 K C 2.059 178.649 176.600 -0.016 0.000 1.048 246 K CA 1.736 58.010 56.287 -0.023 0.000 0.930 246 K CB -0.448 32.036 32.500 -0.026 0.000 0.716 246 K HN 0.473 nan 8.250 nan 0.000 0.444 247 T N 2.007 116.554 114.554 -0.011 0.000 2.720 247 T HA -0.113 4.237 4.350 0.000 0.000 0.268 247 T C 1.808 176.504 174.700 -0.007 0.000 1.037 247 T CA 1.079 63.174 62.100 -0.008 0.000 1.144 247 T CB -0.195 68.670 68.868 -0.005 0.000 0.864 247 T HN 0.128 nan 8.240 nan 0.000 0.444 248 L N 0.268 121.488 121.223 -0.006 0.000 2.079 248 L HA -0.067 4.273 4.340 0.000 0.000 0.210 248 L C 2.425 179.290 176.870 -0.007 0.000 1.081 248 L CA 1.198 56.035 54.840 -0.005 0.000 0.752 248 L CB -0.613 41.444 42.059 -0.003 0.000 0.896 248 L HN 0.302 nan 8.230 nan 0.000 0.433 249 I N -0.693 119.870 120.570 -0.011 0.000 2.202 249 I HA -0.230 3.940 4.170 0.000 0.000 0.242 249 I C 2.675 178.785 176.117 -0.010 0.000 1.091 249 I CA 1.052 62.344 61.300 -0.012 0.000 1.368 249 I CB -0.430 37.559 38.000 -0.017 0.000 1.058 249 I HN 0.322 nan 8.210 nan 0.000 0.410 250 E N 1.833 122.026 120.200 -0.011 0.000 2.204 250 E HA -0.197 4.153 4.350 0.000 0.000 0.195 250 E C 1.788 178.384 176.600 -0.007 0.000 0.990 250 E CA 1.125 57.520 56.400 -0.009 0.000 0.821 250 E CB 0.092 29.786 29.700 -0.009 0.000 0.750 250 E HN 0.447 nan 8.360 nan 0.000 0.477 251 R N 0.089 120.585 120.500 -0.006 0.000 2.356 251 R HA 0.071 4.411 4.340 0.000 0.000 0.234 251 R C 1.999 178.296 176.300 -0.004 0.000 0.929 251 R CA 0.497 56.595 56.100 -0.004 0.000 1.084 251 R CB 0.242 30.540 30.300 -0.004 0.000 1.105 251 R HN 0.081 nan 8.270 nan 0.000 0.515 252 S N 0.490 116.187 115.700 -0.005 0.000 2.527 252 S HA -0.017 4.453 4.470 0.000 0.000 0.222 252 S C 0.603 175.201 174.600 -0.004 0.000 0.985 252 S CA -0.010 58.187 58.200 -0.005 0.000 0.921 252 S CB 0.010 63.207 63.200 -0.006 0.000 0.772 252 S HN 0.232 nan 8.310 nan 0.000 0.529 253 K N 0.625 121.023 120.400 -0.004 0.000 3.071 253 K HA -0.165 4.155 4.320 0.000 0.000 0.265 253 K C 0.860 177.458 176.600 -0.004 0.000 1.060 253 K CA 0.250 56.535 56.287 -0.003 0.000 0.767 253 K CB -2.147 30.351 32.500 -0.003 0.000 1.241 253 K HN 0.897 nan 8.250 nan 0.000 0.486 254 G N 0.172 108.969 108.800 -0.004 0.000 2.179 254 G HA2 -0.386 3.574 3.960 0.000 0.000 0.260 254 G HA3 -0.386 3.574 3.960 0.000 0.000 0.260 254 G C -0.043 174.854 174.900 -0.004 0.000 0.977 254 G CA 0.809 45.907 45.100 -0.004 0.000 0.641 254 G HN 0.397 nan 8.290 nan 0.000 0.533 255 K N -0.074 120.324 120.400 -0.004 0.000 2.450 255 K HA 0.708 5.028 4.320 0.000 0.000 0.257 255 K C -1.183 175.415 176.600 -0.004 0.000 0.953 255 K CA -1.082 55.203 56.287 -0.003 0.000 0.844 255 K CB 1.061 33.560 32.500 -0.003 0.000 1.103 255 K HN 0.219 nan 8.250 nan 0.000 0.429 256 L N 4.898 126.119 121.223 -0.004 0.000 2.342 256 L HA 0.424 4.764 4.340 0.000 0.000 0.276 256 L C -1.353 175.515 176.870 -0.004 0.000 0.997 256 L CA -0.215 54.622 54.840 -0.005 0.000 0.838 256 L CB 1.087 43.142 42.059 -0.007 0.000 1.224 256 L HN 0.530 nan 8.230 nan 0.000 0.416 257 K N 6.691 127.089 120.400 -0.004 0.000 2.263 257 K HA 0.557 4.877 4.320 0.000 0.000 0.272 257 K C -0.939 175.659 176.600 -0.004 0.000 1.033 257 K CA -0.395 55.891 56.287 -0.003 0.000 0.884 257 K CB 1.738 34.236 32.500 -0.002 0.000 1.107 257 K HN 0.602 nan 8.250 nan 0.000 0.460 258 M N 1.925 121.522 119.600 -0.004 0.000 2.602 258 M HA 0.369 4.849 4.480 0.000 0.000 0.312 258 M C -0.736 175.561 176.300 -0.006 0.000 1.181 258 M CA -1.170 54.127 55.300 -0.005 0.000 0.910 258 M CB 2.489 35.085 32.600 -0.007 0.000 1.723 258 M HN 0.161 nan 8.290 nan 0.000 0.459 259 V N 2.993 122.902 119.914 -0.008 0.000 2.384 259 V HA 0.488 4.608 4.120 0.000 0.000 0.287 259 V C -0.421 175.662 176.094 -0.017 0.000 1.020 259 V CA -0.842 61.452 62.300 -0.010 0.000 0.850 259 V CB 1.541 33.358 31.823 -0.008 0.000 0.987 259 V HN 0.677 nan 8.190 nan 0.000 0.436 260 V N 2.506 122.410 119.914 -0.017 0.000 2.532 260 V HA 0.577 4.697 4.120 0.000 0.000 0.295 260 V C -0.054 176.020 176.094 -0.033 0.000 1.041 260 V CA -0.812 61.474 62.300 -0.024 0.000 0.926 260 V CB 1.476 33.291 31.823 -0.013 0.000 0.992 260 V HN 0.921 nan 8.190 nan 0.000 0.457 261 Q N 2.298 122.064 119.800 -0.056 0.000 2.311 261 Q HA 0.557 4.897 4.340 0.000 0.000 0.272 261 Q C -0.076 175.902 176.000 -0.036 0.000 1.012 261 Q CA 0.119 55.885 55.803 -0.061 0.000 0.891 261 Q CB 0.728 29.396 28.738 -0.116 0.000 1.201 261 Q HN 1.094 nan 8.270 nan 0.000 0.391 262 R N 1.766 122.252 120.500 -0.023 0.000 2.534 262 R HA 0.444 4.784 4.340 0.000 0.000 0.301 262 R C -0.191 176.103 176.300 -0.010 0.000 0.961 262 R CA 0.191 56.282 56.100 -0.014 0.000 0.871 262 R CB 0.505 30.799 30.300 -0.010 0.000 1.170 262 R HN 0.870 nan 8.270 nan 0.000 0.446 263 D N 1.291 121.686 120.400 -0.007 0.000 2.491 263 D HA 0.349 4.989 4.640 0.000 0.000 0.228 263 D C 0.115 176.414 176.300 -0.002 0.000 1.183 263 D CA 0.345 54.343 54.000 -0.003 0.000 0.827 263 D CB 0.099 40.898 40.800 -0.002 0.000 0.989 263 D HN 0.757 nan 8.370 nan 0.000 0.494 264 E N 0.000 120.199 120.200 -0.002 0.000 0.000 264 E HA 0.000 4.350 4.350 0.000 0.000 0.000 264 E CA 0.000 56.399 56.400 -0.002 0.000 0.000 264 E CB 0.000 29.698 29.700 -0.003 0.000 0.000 264 E HN 0.000 nan 8.360 nan 0.000 0.000