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 1my5_1_A DATA FIRST_RESID 191 DATA SEQUENCE TAELKICRVN RNSGSCLGGD EIFLLCDKVQ KEDIEVYFTG PGWEARGSFS DATA SEQUENCE QADVHRQVAI VFRTPPYADP SLQAPVRVSM QLRRPSDREL SEPMEFQYLP DATA SEQUENCE DTDDRHR 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 191 T HA 0.000 nan 4.350 nan 0.000 0.228 191 T C 0.000 174.699 174.700 -0.002 0.000 1.109 191 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 191 T CB 0.000 68.868 68.868 0.001 0.000 0.612 192 A N 3.695 126.513 122.820 -0.004 0.000 1.703 192 A HA 0.505 4.826 4.320 0.001 0.000 0.211 192 A C 1.134 178.715 177.584 -0.005 0.000 1.773 192 A CA 0.816 52.850 52.037 -0.004 0.000 1.186 192 A CB 0.175 19.171 19.000 -0.006 0.000 1.117 192 A HN 0.823 nan 8.150 nan 0.000 0.501 193 E N -1.084 119.112 120.200 -0.007 0.000 2.550 193 E HA 0.271 4.622 4.350 0.001 0.000 0.206 193 E C -0.908 175.687 176.600 -0.008 0.000 0.845 193 E CA -0.366 56.029 56.400 -0.007 0.000 1.461 193 E CB 0.083 29.778 29.700 -0.008 0.000 1.452 193 E HN 0.262 nan 8.360 nan 0.000 0.780 194 L N 2.695 123.911 121.223 -0.011 0.000 2.313 194 L HA 0.385 4.726 4.340 0.001 0.000 0.282 194 L C -0.286 176.577 176.870 -0.011 0.000 1.092 194 L CA 0.505 55.336 54.840 -0.014 0.000 0.831 194 L CB 0.870 42.917 42.059 -0.020 0.000 1.159 194 L HN 0.096 nan 8.230 nan 0.000 0.442 195 K N 4.263 124.657 120.400 -0.010 0.000 2.565 195 K HA 0.496 4.816 4.320 0.001 0.000 0.251 195 K C -1.364 175.234 176.600 -0.004 0.000 0.956 195 K CA -0.518 55.765 56.287 -0.006 0.000 0.809 195 K CB 1.369 33.869 32.500 -0.001 0.000 1.267 195 K HN 0.455 nan 8.250 nan 0.000 0.438 196 I N 4.752 125.320 120.570 -0.003 0.000 2.352 196 I HA 0.095 4.266 4.170 0.001 0.000 0.290 196 I C 0.830 176.956 176.117 0.016 0.000 1.036 196 I CA -0.686 60.617 61.300 0.006 0.000 1.336 196 I CB 0.952 38.954 38.000 0.003 0.000 1.407 196 I HN 0.767 nan 8.210 nan 0.000 0.497 197 C N 4.840 124.155 119.300 0.024 0.000 2.518 197 C HA 0.238 4.699 4.460 0.001 0.000 0.283 197 C C 1.143 176.152 174.990 0.032 0.000 1.351 197 C CA 0.057 59.090 59.018 0.025 0.000 1.745 197 C CB -0.434 27.322 27.740 0.026 0.000 2.107 197 C HN 0.746 nan 8.230 nan 0.000 0.502 198 R N -0.204 120.323 120.500 0.044 0.000 2.687 198 R HA 0.503 4.844 4.340 0.001 0.000 0.265 198 R C -2.045 174.300 176.300 0.074 0.000 1.048 198 R CA -0.071 56.059 56.100 0.050 0.000 0.884 198 R CB 1.675 32.001 30.300 0.043 0.000 1.258 198 R HN 0.165 nan 8.270 nan 0.000 0.469 199 V N 0.917 120.877 119.914 0.077 0.000 3.078 199 V HA 0.468 4.589 4.120 0.001 0.000 0.311 199 V C 0.543 176.685 176.094 0.079 0.000 1.138 199 V CA -0.721 61.642 62.300 0.105 0.000 1.007 199 V CB 2.032 33.935 31.823 0.134 0.000 1.045 199 V HN 0.982 nan 8.190 nan 0.000 0.432 200 N N 1.504 120.257 118.700 0.089 0.000 2.354 200 N HA -0.027 4.713 4.740 0.001 0.000 0.179 200 N C 0.446 175.973 175.510 0.028 0.000 1.021 200 N CA 0.800 53.870 53.050 0.034 0.000 0.887 200 N CB 0.153 38.644 38.487 0.006 0.000 0.974 200 N HN 0.987 nan 8.380 nan 0.000 0.437 201 R N -0.874 119.666 120.500 0.066 0.000 2.663 201 R HA 0.305 4.646 4.340 0.001 0.000 0.267 201 R C -1.299 175.057 176.300 0.093 0.000 1.038 201 R CA -0.783 55.345 56.100 0.047 0.000 0.886 201 R CB 0.222 30.546 30.300 0.040 0.000 1.249 201 R HN 0.131 nan 8.270 nan 0.000 0.463 202 N N 0.440 119.122 118.700 -0.031 0.000 2.291 202 N HA 0.130 4.871 4.740 0.001 0.000 0.244 202 N C -1.053 174.061 175.510 -0.660 0.000 1.216 202 N CA -0.443 52.539 53.050 -0.113 0.000 0.879 202 N CB 1.076 39.529 38.487 -0.056 0.000 1.167 202 N HN 0.636 nan 8.380 nan 0.000 0.515 203 S N -1.138 114.123 115.700 -0.732 0.000 2.570 203 S HA 0.883 5.353 4.470 0.001 0.000 0.270 203 S C -0.481 173.809 174.600 -0.516 0.000 1.149 203 S CA -0.496 57.146 58.200 -0.930 0.000 0.837 203 S CB 2.198 65.139 63.200 -0.432 0.000 1.124 203 S HN 0.301 nan 8.310 nan 0.000 0.465 204 G N 0.241 108.852 108.800 -0.314 0.000 2.495 204 G HA2 0.540 4.500 3.960 0.001 0.000 0.294 204 G HA3 0.540 4.500 3.960 0.001 0.000 0.294 204 G C -0.989 174.030 174.900 0.198 0.000 1.397 204 G CA -0.162 45.002 45.100 0.106 0.000 0.790 204 G HN 1.269 nan 8.290 nan 0.000 0.486 205 S N -1.098 114.734 115.700 0.221 0.000 2.549 205 S HA 0.170 4.641 4.470 0.001 0.000 0.283 205 S C 1.946 176.753 174.600 0.344 0.000 1.320 205 S CA 0.147 58.474 58.200 0.211 0.000 1.058 205 S CB -0.131 63.150 63.200 0.136 0.000 0.882 205 S HN 1.639 nan 8.310 nan 0.000 0.498 206 C N 4.993 124.425 119.300 0.220 0.000 2.430 206 C HA 0.105 4.566 4.460 0.001 0.000 0.288 206 C C 1.944 176.922 174.990 -0.019 0.000 1.448 206 C CA 0.003 59.043 59.018 0.037 0.000 1.784 206 C CB -1.874 25.849 27.740 -0.029 0.000 1.776 206 C HN 0.844 nan 8.230 nan 0.000 0.547 207 L N 1.350 122.610 121.223 0.061 0.000 2.558 207 L HA 0.313 4.654 4.340 0.001 0.000 0.225 207 L C 1.751 178.669 176.870 0.081 0.000 1.128 207 L CA 0.720 55.588 54.840 0.046 0.000 0.868 207 L CB -1.123 40.965 42.059 0.049 0.000 1.006 207 L HN 0.700 nan 8.230 nan 0.000 0.454 208 G N 0.036 108.928 108.800 0.152 0.000 2.750 208 G HA2 -0.038 3.923 3.960 0.001 0.000 0.228 208 G HA3 -0.038 3.923 3.960 0.001 0.000 0.228 208 G C 0.669 175.640 174.900 0.118 0.000 1.367 208 G CA -0.253 44.946 45.100 0.165 0.000 0.871 208 G HN 0.660 nan 8.290 nan 0.000 0.560 209 G N -1.646 107.210 108.800 0.095 0.000 2.157 209 G HA2 -0.149 3.812 3.960 0.001 0.000 0.248 209 G HA3 -0.149 3.812 3.960 0.001 0.000 0.248 209 G C 0.051 174.990 174.900 0.066 0.000 0.979 209 G CA 1.092 46.237 45.100 0.076 0.000 0.650 209 G HN 1.228 nan 8.290 nan 0.000 0.529 210 D N 0.782 121.225 120.400 0.072 0.000 2.256 210 D HA 0.370 5.011 4.640 0.001 0.000 0.250 210 D C 0.433 176.728 176.300 -0.010 0.000 1.093 210 D CA -0.093 53.942 54.000 0.059 0.000 0.882 210 D CB 1.358 42.226 40.800 0.114 0.000 1.185 210 D HN 0.493 nan 8.370 nan 0.000 0.437 211 E N 2.292 122.491 120.200 -0.003 0.000 2.259 211 E HA 0.184 4.535 4.350 0.001 0.000 0.281 211 E C -0.661 175.889 176.600 -0.084 0.000 1.037 211 E CA -0.481 55.890 56.400 -0.048 0.000 0.854 211 E CB 0.513 30.249 29.700 0.060 0.000 1.051 211 E HN 0.247 nan 8.360 nan 0.000 0.409 212 I N 5.035 125.380 120.570 -0.374 0.000 2.433 212 I HA 0.274 4.445 4.170 0.001 0.000 0.292 212 I C -0.699 175.249 176.117 -0.283 0.000 1.001 212 I CA -0.683 60.379 61.300 -0.397 0.000 1.119 212 I CB 0.919 38.340 38.000 -0.966 0.000 1.289 212 I HN 0.518 nan 8.210 nan 0.000 0.438 213 F N 6.255 126.101 119.950 -0.172 0.000 2.385 213 F HA 0.483 5.010 4.527 0.001 0.000 0.360 213 F C 0.068 175.865 175.800 -0.006 0.000 1.122 213 F CA -0.530 57.425 58.000 -0.075 0.000 1.090 213 F CB 1.360 40.329 39.000 -0.052 0.000 1.150 213 F HN 0.239 nan 8.300 nan 0.000 0.472 214 L N 5.728 127.032 121.223 0.134 0.000 2.349 214 L HA 0.589 4.930 4.340 0.001 0.000 0.278 214 L C -1.440 175.487 176.870 0.095 0.000 0.996 214 L CA -0.545 54.385 54.840 0.150 0.000 0.825 214 L CB 1.029 43.227 42.059 0.232 0.000 1.243 214 L HN 0.459 nan 8.230 nan 0.000 0.412 215 L N 5.414 126.692 121.223 0.091 0.000 2.289 215 L HA 0.597 4.937 4.340 0.001 0.000 0.285 215 L C -0.213 176.685 176.870 0.046 0.000 1.049 215 L CA -0.636 54.246 54.840 0.071 0.000 0.804 215 L CB 1.285 43.389 42.059 0.074 0.000 1.195 215 L HN 0.783 nan 8.230 nan 0.000 0.428 216 C N -0.842 118.478 119.300 0.033 0.000 3.318 216 C HA 0.608 5.069 4.460 0.001 0.000 0.329 216 C C -0.381 174.617 174.990 0.014 0.000 1.449 216 C CA -1.068 57.960 59.018 0.016 0.000 1.397 216 C CB 1.694 29.433 27.740 -0.001 0.000 1.810 216 C HN 0.643 nan 8.230 nan 0.000 0.449 217 D N 0.654 121.058 120.400 0.007 0.000 2.377 217 D HA 0.239 4.879 4.640 0.001 0.000 0.245 217 D C -0.158 176.143 176.300 0.002 0.000 1.196 217 D CA -0.057 53.947 54.000 0.005 0.000 0.962 217 D CB 0.554 41.355 40.800 0.002 0.000 1.127 217 D HN 0.690 nan 8.370 nan 0.000 0.471 218 K N 0.479 120.880 120.400 0.001 0.000 2.504 218 K HA 0.108 4.428 4.320 0.001 0.000 0.278 218 K C -0.558 176.040 176.600 -0.003 0.000 1.025 218 K CA 0.099 56.385 56.287 -0.002 0.000 1.093 218 K CB -0.052 32.445 32.500 -0.004 0.000 0.873 218 K HN 0.272 nan 8.250 nan 0.000 0.483 219 V N 0.824 120.737 119.914 -0.002 0.000 3.130 219 V HA 0.426 4.547 4.120 0.001 0.000 0.310 219 V C -1.357 174.741 176.094 0.007 0.000 1.158 219 V CA -1.174 61.127 62.300 0.001 0.000 1.029 219 V CB 2.090 33.915 31.823 0.002 0.000 1.057 219 V HN 0.630 nan 8.190 nan 0.000 0.436 220 Q N 1.836 121.643 119.800 0.011 0.000 2.314 220 Q HA 0.325 4.666 4.340 0.001 0.000 0.259 220 Q C 0.842 176.862 176.000 0.033 0.000 0.951 220 Q CA -0.373 55.438 55.803 0.014 0.000 0.909 220 Q CB 1.896 30.637 28.738 0.004 0.000 1.236 220 Q HN 1.023 nan 8.270 nan 0.000 0.444 221 K N 1.801 122.227 120.400 0.043 0.000 2.160 221 K HA -0.196 4.125 4.320 0.001 0.000 0.206 221 K C 0.852 177.488 176.600 0.061 0.000 1.047 221 K CA 1.678 58.012 56.287 0.079 0.000 0.930 221 K CB 0.218 32.762 32.500 0.073 0.000 0.720 221 K HN 0.410 nan 8.250 nan 0.000 0.450 222 E N 1.052 121.266 120.200 0.024 0.000 2.489 222 E HA -0.051 4.299 4.350 0.001 0.000 0.193 222 E C -0.315 176.279 176.600 -0.010 0.000 1.057 222 E CA 0.487 56.886 56.400 -0.002 0.000 0.866 222 E CB 0.120 29.814 29.700 -0.009 0.000 0.916 222 E HN 0.358 nan 8.360 nan 0.000 0.500 223 D N 0.219 120.622 120.400 0.004 0.000 2.849 223 D HA 0.365 5.006 4.640 0.001 0.000 0.314 223 D C -1.526 174.779 176.300 0.008 0.000 1.210 223 D CA -0.449 53.547 54.000 -0.007 0.000 0.756 223 D CB -0.098 40.694 40.800 -0.013 0.000 1.222 223 D HN 0.069 nan 8.370 nan 0.000 0.521 224 I N 0.827 121.418 120.570 0.035 0.000 2.882 224 I HA 0.451 4.622 4.170 0.001 0.000 0.298 224 I C -1.844 174.365 176.117 0.154 0.000 1.462 224 I CA -0.364 60.978 61.300 0.071 0.000 1.000 224 I CB 1.747 39.802 38.000 0.091 0.000 1.340 224 I HN 0.188 nan 8.210 nan 0.000 0.462 225 E N 4.880 125.153 120.200 0.123 0.000 2.423 225 E HA 0.657 5.008 4.350 0.001 0.000 0.280 225 E C -1.840 174.791 176.600 0.052 0.000 1.030 225 E CA -1.034 55.477 56.400 0.185 0.000 0.812 225 E CB 2.073 31.805 29.700 0.053 0.000 1.313 225 E HN 0.208 nan 8.360 nan 0.000 0.456 226 V N 1.945 121.869 119.914 0.017 0.000 2.328 226 V HA 0.224 4.345 4.120 0.001 0.000 0.278 226 V C -1.334 174.771 176.094 0.018 0.000 1.021 226 V CA -0.693 61.486 62.300 -0.202 0.000 0.838 226 V CB 0.373 31.759 31.823 -0.728 0.000 0.999 226 V HN 0.612 nan 8.190 nan 0.000 0.447 227 Y N 6.106 126.296 120.300 -0.182 0.000 2.353 227 Y HA 0.636 5.186 4.550 0.001 0.000 0.340 227 Y C -0.744 175.043 175.900 -0.188 0.000 0.972 227 Y CA -1.589 56.446 58.100 -0.109 0.000 1.157 227 Y CB 0.813 39.209 38.460 -0.108 0.000 1.157 227 Y HN 0.507 nan 8.280 nan 0.000 0.495 228 F N 3.603 123.355 119.950 -0.330 0.000 2.421 228 F HA 0.586 5.114 4.527 0.001 0.000 0.337 228 F C 0.346 175.762 175.800 -0.639 0.000 1.105 228 F CA -0.407 57.408 58.000 -0.308 0.000 1.049 228 F CB 1.817 40.778 39.000 -0.064 0.000 1.139 228 F HN 0.468 nan 8.300 nan 0.000 0.479 229 T N -0.276 114.184 114.554 -0.156 0.000 2.900 229 T HA 0.927 5.277 4.350 0.001 0.000 0.303 229 T C -0.530 174.357 174.700 0.312 0.000 1.142 229 T CA -0.882 61.130 62.100 -0.146 0.000 1.007 229 T CB 1.865 70.538 68.868 -0.326 0.000 1.156 229 T HN 0.937 nan 8.240 nan 0.000 0.490 230 G N 0.425 109.471 108.800 0.410 0.000 2.649 230 G HA2 0.673 4.634 3.960 0.001 0.000 0.290 230 G HA3 0.673 4.634 3.960 0.001 0.000 0.290 230 G C -3.322 171.761 174.900 0.305 0.000 1.426 230 G CA -1.382 43.977 45.100 0.433 0.000 0.794 230 G HN 0.674 nan 8.290 nan 0.000 0.483 231 P HA 0.249 nan 4.420 nan 0.000 0.258 231 P C 0.932 178.338 177.300 0.176 0.000 1.187 231 P CA 1.786 64.983 63.100 0.162 0.000 0.767 231 P CB 0.614 32.390 31.700 0.127 0.000 0.770 232 G N 1.574 110.460 108.800 0.142 0.000 2.283 232 G HA2 -0.223 3.737 3.960 0.001 0.000 0.280 232 G HA3 -0.223 3.737 3.960 0.001 0.000 0.280 232 G C -0.545 174.479 174.900 0.207 0.000 1.029 232 G CA -0.028 45.151 45.100 0.132 0.000 0.840 232 G HN 0.572 nan 8.290 nan 0.000 0.505 233 W N 0.331 121.636 121.300 0.007 0.000 3.274 233 W HA 0.620 5.281 4.660 0.001 0.000 0.327 233 W C -0.730 175.786 176.519 -0.005 0.000 1.172 233 W CA -0.761 56.577 57.345 -0.011 0.000 1.217 233 W CB 1.150 30.589 29.460 -0.035 0.000 1.376 233 W HN 0.378 nan 8.180 nan 0.000 0.507 234 E N 4.033 123.675 120.200 -0.929 0.000 2.366 234 E HA 0.861 5.212 4.350 0.001 0.000 0.278 234 E C -1.410 174.565 176.600 -1.041 0.000 0.923 234 E CA -1.270 54.547 56.400 -0.972 0.000 0.761 234 E CB 2.026 31.499 29.700 -0.379 0.000 1.231 234 E HN 0.643 nan 8.360 nan 0.000 0.443 235 A N 1.928 124.248 122.820 -0.833 0.000 2.610 235 A HA 0.750 5.071 4.320 0.001 0.000 0.291 235 A C -1.348 176.208 177.584 -0.047 0.000 1.086 235 A CA -0.947 50.866 52.037 -0.373 0.000 0.677 235 A CB 1.687 20.506 19.000 -0.302 0.000 1.278 235 A HN 0.567 nan 8.150 nan 0.000 0.414 236 R N -0.072 120.463 120.500 0.059 0.000 2.740 236 R HA 0.598 4.939 4.340 0.001 0.000 0.282 236 R C 0.397 176.796 176.300 0.166 0.000 0.969 236 R CA -0.394 55.806 56.100 0.168 0.000 0.918 236 R CB 2.109 32.477 30.300 0.113 0.000 1.175 236 R HN 0.998 nan 8.270 nan 0.000 0.464 237 G N 0.212 109.157 108.800 0.241 0.000 2.527 237 G HA2 0.136 4.097 3.960 0.001 0.000 0.248 237 G HA3 0.136 4.097 3.960 0.001 0.000 0.248 237 G C -0.484 174.622 174.900 0.344 0.000 1.231 237 G CA -0.202 45.073 45.100 0.292 0.000 0.838 237 G HN 0.348 nan 8.290 nan 0.000 0.570 238 S N 0.560 116.497 115.700 0.395 0.000 2.429 238 S HA 0.791 5.262 4.470 0.001 0.000 0.302 238 S C -0.705 174.160 174.600 0.442 0.000 1.115 238 S CA -0.799 57.569 58.200 0.280 0.000 1.095 238 S CB -0.136 63.163 63.200 0.165 0.000 0.987 238 S HN 0.984 nan 8.310 nan 0.000 0.474 239 F N 1.105 121.109 119.950 0.090 0.000 2.770 239 F HA 0.705 5.232 4.527 0.001 0.000 0.313 239 F C -0.611 175.213 175.800 0.040 0.000 1.154 239 F CA -1.019 57.028 58.000 0.079 0.000 0.923 239 F CB 0.566 39.635 39.000 0.114 0.000 1.301 239 F HN 0.462 nan 8.300 nan 0.000 0.449 240 S N 0.251 116.025 115.700 0.123 0.000 2.722 240 S HA 0.375 4.846 4.470 0.001 0.000 0.292 240 S C 0.318 174.981 174.600 0.105 0.000 1.135 240 S CA -0.529 57.675 58.200 0.006 0.000 1.003 240 S CB 1.808 65.031 63.200 0.038 0.000 1.067 240 S HN 0.852 nan 8.310 nan 0.000 0.546 241 Q N 0.178 120.000 119.800 0.036 0.000 2.226 241 Q HA -0.074 4.267 4.340 0.001 0.000 0.204 241 Q C 2.200 178.268 176.000 0.113 0.000 0.975 241 Q CA 1.364 57.219 55.803 0.086 0.000 0.866 241 Q CB -0.521 28.235 28.738 0.031 0.000 0.915 241 Q HN 0.899 nan 8.270 nan 0.000 0.440 242 A N 0.907 123.783 122.820 0.093 0.000 2.119 242 A HA -0.143 4.178 4.320 0.001 0.000 0.217 242 A C 1.286 178.935 177.584 0.108 0.000 1.153 242 A CA 1.089 53.177 52.037 0.086 0.000 0.692 242 A CB 0.006 19.045 19.000 0.064 0.000 0.799 242 A HN 0.204 nan 8.150 nan 0.000 0.458 243 D N -0.350 120.142 120.400 0.153 0.000 2.355 243 D HA 0.063 4.704 4.640 0.001 0.000 0.218 243 D C 0.033 176.388 176.300 0.091 0.000 1.004 243 D CA 0.426 54.502 54.000 0.126 0.000 0.880 243 D CB 0.202 41.118 40.800 0.195 0.000 0.911 243 D HN 0.171 nan 8.370 nan 0.000 0.528 244 V N 1.617 121.612 119.914 0.135 0.000 2.368 244 V HA 0.032 4.153 4.120 0.001 0.000 0.266 244 V C -0.065 176.089 176.094 0.100 0.000 1.045 244 V CA -0.551 61.802 62.300 0.089 0.000 0.899 244 V CB 0.692 32.584 31.823 0.115 0.000 1.006 244 V HN 0.071 nan 8.190 nan 0.000 0.470 245 H N 6.915 125.981 119.070 -0.005 0.000 2.761 245 H HA 0.361 4.918 4.556 0.001 0.000 0.284 245 H C 0.793 176.129 175.328 0.013 0.000 1.105 245 H CA -0.376 55.676 56.048 0.007 0.000 1.352 245 H CB -0.003 29.764 29.762 0.007 0.000 1.423 245 H HN 0.526 nan 8.280 nan 0.000 0.464 246 R N 4.275 124.570 120.500 -0.342 0.000 3.516 246 R HA -0.296 4.044 4.340 0.001 0.000 0.271 246 R C 0.272 176.507 176.300 -0.109 0.000 1.098 246 R CA 1.133 57.071 56.100 -0.270 0.000 0.732 246 R CB -2.406 27.649 30.300 -0.408 0.000 1.152 246 R HN 1.068 nan 8.270 nan 0.000 0.455 247 Q N -3.183 116.586 119.800 -0.052 0.000 2.284 247 Q HA -0.269 4.072 4.340 0.001 0.000 0.205 247 Q C 0.864 176.862 176.000 -0.003 0.000 0.682 247 Q CA 1.797 57.590 55.803 -0.016 0.000 1.401 247 Q CB -1.639 27.087 28.738 -0.019 0.000 1.643 247 Q HN 0.569 nan 8.270 nan 0.000 0.717 248 V N -4.771 115.148 119.914 0.008 0.000 3.253 248 V HA 0.817 4.938 4.120 0.001 0.000 0.320 248 V C 0.079 176.207 176.094 0.056 0.000 1.442 248 V CA 0.365 62.682 62.300 0.029 0.000 1.097 248 V CB 1.058 32.900 31.823 0.032 0.000 1.008 248 V HN 0.402 nan 8.190 nan 0.000 0.463 249 A N 0.595 123.454 122.820 0.066 0.000 2.547 249 A HA 0.891 5.211 4.320 0.001 0.000 0.297 249 A C -1.286 176.299 177.584 0.002 0.000 1.056 249 A CA -0.497 51.580 52.037 0.065 0.000 0.688 249 A CB 1.743 20.826 19.000 0.137 0.000 1.282 249 A HN 0.342 nan 8.150 nan 0.000 0.400 250 I N 1.759 122.291 120.570 -0.063 0.000 2.499 250 I HA 0.430 4.601 4.170 0.001 0.000 0.288 250 I C -0.954 175.052 176.117 -0.184 0.000 1.048 250 I CA -0.986 60.209 61.300 -0.176 0.000 1.062 250 I CB 2.239 40.034 38.000 -0.341 0.000 1.238 250 I HN 0.322 nan 8.210 nan 0.000 0.426 251 V N 7.063 126.806 119.914 -0.285 0.000 2.347 251 V HA 0.502 4.623 4.120 0.001 0.000 0.280 251 V C -0.470 175.537 176.094 -0.144 0.000 1.021 251 V CA -0.458 61.566 62.300 -0.459 0.000 0.847 251 V CB 0.803 32.185 31.823 -0.735 0.000 0.990 251 V HN 0.586 nan 8.190 nan 0.000 0.444 252 F N 3.486 123.313 119.950 -0.206 0.000 2.650 252 F HA 0.839 5.367 4.527 0.001 0.000 0.320 252 F C -0.531 175.292 175.800 0.039 0.000 1.091 252 F CA -1.371 56.612 58.000 -0.028 0.000 0.962 252 F CB 1.516 40.484 39.000 -0.054 0.000 1.363 252 F HN 0.117 nan 8.300 nan 0.000 0.482 253 R N 1.536 122.182 120.500 0.243 0.000 2.346 253 R HA 0.350 4.691 4.340 0.001 0.000 0.311 253 R C -0.511 175.934 176.300 0.241 0.000 0.983 253 R CA -0.455 55.714 56.100 0.115 0.000 0.880 253 R CB 1.635 32.007 30.300 0.120 0.000 1.100 253 R HN 0.977 nan 8.270 nan 0.000 0.453 254 T N 0.976 115.580 114.554 0.082 0.000 2.926 254 T HA 0.241 4.591 4.350 0.001 0.000 0.307 254 T C -1.903 172.787 174.700 -0.016 0.000 1.059 254 T CA -1.123 60.968 62.100 -0.015 0.000 1.122 254 T CB 0.726 69.500 68.868 -0.156 0.000 0.972 254 T HN 0.320 nan 8.240 nan 0.000 0.545 255 P HA 0.366 nan 4.420 nan 0.000 0.278 255 P C -2.706 174.654 177.300 0.100 0.000 1.258 255 P CA -2.132 60.972 63.100 0.007 0.000 0.811 255 P CB 0.022 31.714 31.700 -0.014 0.000 1.063 256 P HA 0.084 nan 4.420 nan 0.000 0.275 256 P C -0.423 176.854 177.300 -0.038 0.000 1.228 256 P CA -0.035 63.086 63.100 0.034 0.000 0.786 256 P CB 0.374 32.091 31.700 0.028 0.000 0.927 257 Y N 2.394 122.319 120.300 -0.624 0.000 2.296 257 Y HA 0.258 4.808 4.550 0.001 0.000 0.343 257 Y C 1.815 177.298 175.900 -0.694 0.000 1.292 257 Y CA 0.064 57.512 58.100 -1.086 0.000 1.490 257 Y CB 0.339 37.866 38.460 -1.556 0.000 1.359 257 Y HN 0.533 nan 8.280 nan 0.000 0.599 258 A N 1.528 123.125 122.820 -2.038 0.000 1.972 258 A HA -0.105 4.216 4.320 0.001 0.000 0.219 258 A C 0.280 177.389 177.584 -0.791 0.000 1.169 258 A CA 1.806 53.079 52.037 -1.273 0.000 0.635 258 A CB -0.587 17.532 19.000 -1.468 0.000 0.810 258 A HN 0.678 nan 8.150 nan 0.000 0.446 259 D N -1.816 118.075 120.400 -0.848 0.000 2.471 259 D HA 0.347 4.988 4.640 0.001 0.000 0.245 259 D C -1.990 174.234 176.300 -0.126 0.000 1.116 259 D CA -2.092 51.718 54.000 -0.317 0.000 0.853 259 D CB 1.713 42.394 40.800 -0.199 0.000 1.123 259 D HN -0.008 nan 8.370 nan 0.000 0.540 260 P HA -0.028 nan 4.420 nan 0.000 0.236 260 P C 0.600 177.837 177.300 -0.104 0.000 1.177 260 P CA 0.314 63.349 63.100 -0.109 0.000 0.773 260 P CB 0.214 31.832 31.700 -0.137 0.000 0.878 261 S N -0.832 114.811 115.700 -0.094 0.000 2.660 261 S HA 0.111 4.581 4.470 0.001 0.000 0.227 261 S C 0.686 175.260 174.600 -0.042 0.000 0.948 261 S CA -0.635 57.519 58.200 -0.078 0.000 0.948 261 S CB -1.192 61.963 63.200 -0.075 0.000 0.779 261 S HN -0.057 nan 8.310 nan 0.000 0.487 262 L N 2.408 123.618 121.223 -0.022 0.000 2.640 262 L HA 0.055 4.396 4.340 0.001 0.000 0.280 262 L C 1.243 178.102 176.870 -0.018 0.000 1.229 262 L CA 0.842 55.680 54.840 -0.004 0.000 0.919 262 L CB 0.237 42.295 42.059 -0.000 0.000 1.168 262 L HN 0.271 nan 8.230 nan 0.000 0.496 263 Q N 4.090 123.880 119.800 -0.016 0.000 2.349 263 Q HA 0.388 4.728 4.340 0.001 0.000 0.209 263 Q C 0.066 176.054 176.000 -0.019 0.000 0.920 263 Q CA 0.935 56.727 55.803 -0.018 0.000 0.901 263 Q CB 0.404 29.132 28.738 -0.016 0.000 1.021 263 Q HN 0.774 nan 8.270 nan 0.000 0.519 264 A N 1.371 124.178 122.820 -0.022 0.000 2.469 264 A HA 0.670 4.991 4.320 0.001 0.000 0.299 264 A C -2.600 174.961 177.584 -0.039 0.000 1.098 264 A CA -1.619 50.402 52.037 -0.027 0.000 0.737 264 A CB 0.923 19.910 19.000 -0.022 0.000 1.312 264 A HN -0.141 nan 8.150 nan 0.000 0.414 265 P HA 0.254 nan 4.420 nan 0.000 0.268 265 P C -0.815 176.441 177.300 -0.074 0.000 1.208 265 P CA 0.132 63.195 63.100 -0.062 0.000 0.777 265 P CB 0.680 32.342 31.700 -0.064 0.000 0.875 266 V N 3.627 123.477 119.914 -0.107 0.000 2.686 266 V HA 0.407 4.527 4.120 0.001 0.000 0.306 266 V C -0.768 175.274 176.094 -0.087 0.000 1.065 266 V CA -0.834 61.395 62.300 -0.118 0.000 0.894 266 V CB 1.726 33.405 31.823 -0.241 0.000 1.004 266 V HN 0.383 nan 8.190 nan 0.000 0.424 267 R N 4.627 125.109 120.500 -0.031 0.000 2.297 267 R HA 0.712 5.053 4.340 0.001 0.000 0.308 267 R C -0.403 175.954 176.300 0.095 0.000 1.029 267 R CA -0.302 55.806 56.100 0.013 0.000 0.929 267 R CB 1.722 32.026 30.300 0.007 0.000 1.046 267 R HN 0.740 nan 8.270 nan 0.000 0.461 268 V N -1.173 118.851 119.914 0.184 0.000 3.164 268 V HA 0.640 4.761 4.120 0.001 0.000 0.313 268 V C -0.193 176.047 176.094 0.243 0.000 1.188 268 V CA -0.931 61.549 62.300 0.301 0.000 1.058 268 V CB 2.210 34.376 31.823 0.571 0.000 1.110 268 V HN 0.607 nan 8.190 nan 0.000 0.453 269 S N 1.450 117.277 115.700 0.212 0.000 2.549 269 S HA 0.762 5.233 4.470 0.001 0.000 0.297 269 S C -0.557 174.011 174.600 -0.052 0.000 1.115 269 S CA -0.539 57.707 58.200 0.077 0.000 1.059 269 S CB 1.253 64.475 63.200 0.037 0.000 1.046 269 S HN 0.902 nan 8.310 nan 0.000 0.506 270 M N 2.712 122.208 119.600 -0.173 0.000 2.263 270 M HA 0.414 4.895 4.480 0.001 0.000 0.295 270 M C -1.757 174.374 176.300 -0.282 0.000 1.028 270 M CA -0.249 54.757 55.300 -0.490 0.000 0.921 270 M CB 1.373 33.615 32.600 -0.597 0.000 1.601 270 M HN 0.708 nan 8.290 nan 0.000 0.440 271 Q N 3.149 122.794 119.800 -0.260 0.000 2.456 271 Q HA 0.606 4.947 4.340 0.001 0.000 0.284 271 Q C -1.549 174.394 176.000 -0.094 0.000 1.061 271 Q CA -0.917 54.822 55.803 -0.106 0.000 0.799 271 Q CB 3.238 31.982 28.738 0.009 0.000 1.445 271 Q HN 0.699 nan 8.270 nan 0.000 0.411 272 L N 1.401 122.581 121.223 -0.072 0.000 2.350 272 L HA 0.552 4.893 4.340 0.001 0.000 0.275 272 L C -0.152 176.692 176.870 -0.044 0.000 1.099 272 L CA -0.215 54.582 54.840 -0.071 0.000 0.808 272 L CB 0.838 42.860 42.059 -0.062 0.000 1.149 272 L HN 0.430 nan 8.230 nan 0.000 0.442 273 R N 2.601 123.067 120.500 -0.056 0.000 2.621 273 R HA 0.433 4.774 4.340 0.001 0.000 0.284 273 R C -1.007 175.240 176.300 -0.088 0.000 0.998 273 R CA -0.837 55.201 56.100 -0.103 0.000 0.895 273 R CB 1.608 31.771 30.300 -0.229 0.000 1.195 273 R HN 0.569 nan 8.270 nan 0.000 0.450 274 R N 5.703 126.152 120.500 -0.086 0.000 2.239 274 R HA 0.310 4.651 4.340 0.001 0.000 0.332 274 R C -2.051 174.199 176.300 -0.082 0.000 0.988 274 R CA -1.982 54.080 56.100 -0.064 0.000 0.859 274 R CB 1.194 31.467 30.300 -0.046 0.000 1.148 274 R HN 0.434 nan 8.270 nan 0.000 0.482 275 P HA -0.262 nan 4.420 nan 0.000 0.216 275 P C 1.138 178.396 177.300 -0.070 0.000 1.154 275 P CA 1.788 64.834 63.100 -0.090 0.000 0.865 275 P CB 0.232 31.885 31.700 -0.079 0.000 0.789 276 S N 0.412 116.079 115.700 -0.054 0.000 2.359 276 S HA -0.217 4.254 4.470 0.001 0.000 0.222 276 S C 1.501 176.075 174.600 -0.043 0.000 1.038 276 S CA 1.997 60.171 58.200 -0.043 0.000 1.051 276 S CB -1.450 61.730 63.200 -0.034 0.000 0.944 276 S HN 0.254 nan 8.310 nan 0.000 0.433 277 D N -0.213 120.160 120.400 -0.044 0.000 2.440 277 D HA 0.188 4.829 4.640 0.001 0.000 0.216 277 D C 0.456 176.725 176.300 -0.050 0.000 1.150 277 D CA -0.376 53.600 54.000 -0.041 0.000 0.832 277 D CB -0.609 40.172 40.800 -0.032 0.000 0.992 277 D HN 0.477 nan 8.370 nan 0.000 0.502 278 R N -0.472 119.987 120.500 -0.069 0.000 3.741 278 R HA -0.221 4.120 4.340 0.001 0.000 0.292 278 R C -0.235 176.017 176.300 -0.079 0.000 1.176 278 R CA 0.907 56.952 56.100 -0.092 0.000 0.794 278 R CB -1.928 28.321 30.300 -0.086 0.000 1.213 278 R HN 0.299 nan 8.270 nan 0.000 0.494 279 E N 1.085 121.248 120.200 -0.061 0.000 2.392 279 E HA 0.296 4.647 4.350 0.001 0.000 0.264 279 E C -0.396 176.173 176.600 -0.051 0.000 1.024 279 E CA 0.338 56.711 56.400 -0.046 0.000 0.903 279 E CB 0.560 30.239 29.700 -0.034 0.000 0.963 279 E HN 0.264 nan 8.360 nan 0.000 0.432 280 L N 2.709 123.913 121.223 -0.033 0.000 2.370 280 L HA 0.444 4.784 4.340 0.001 0.000 0.266 280 L C -0.051 176.813 176.870 -0.010 0.000 1.002 280 L CA -1.021 53.807 54.840 -0.021 0.000 0.818 280 L CB 2.087 44.147 42.059 0.002 0.000 1.325 280 L HN 0.671 nan 8.230 nan 0.000 0.418 281 S N 0.241 115.935 115.700 -0.010 0.000 2.669 281 S HA 0.382 4.853 4.470 0.001 0.000 0.270 281 S C -0.155 174.444 174.600 -0.002 0.000 1.225 281 S CA -0.872 57.322 58.200 -0.010 0.000 0.991 281 S CB 0.989 64.177 63.200 -0.019 0.000 0.987 281 S HN 0.576 nan 8.310 nan 0.000 0.552 282 E N 2.210 122.409 120.200 -0.002 0.000 2.415 282 E HA 0.182 4.533 4.350 0.001 0.000 0.262 282 E C -2.082 174.517 176.600 -0.002 0.000 1.038 282 E CA -1.409 54.993 56.400 0.002 0.000 0.921 282 E CB 0.067 29.769 29.700 0.003 0.000 0.950 282 E HN 0.522 nan 8.360 nan 0.000 0.438 283 P HA 0.021 nan 4.420 nan 0.000 0.275 283 P C -0.956 176.342 177.300 -0.003 0.000 1.227 283 P CA 0.049 63.145 63.100 -0.006 0.000 0.781 283 P CB 0.807 32.511 31.700 0.006 0.000 0.906 284 M N 1.780 121.372 119.600 -0.013 0.000 2.508 284 M HA 0.316 4.797 4.480 0.001 0.000 0.327 284 M C -0.039 176.280 176.300 0.032 0.000 1.160 284 M CA -0.803 54.503 55.300 0.009 0.000 0.980 284 M CB 2.004 34.612 32.600 0.012 0.000 1.693 284 M HN 0.299 nan 8.290 nan 0.000 0.452 285 E N 2.688 122.916 120.200 0.047 0.000 2.313 285 E HA 0.279 4.630 4.350 0.001 0.000 0.276 285 E C -2.011 174.661 176.600 0.120 0.000 1.031 285 E CA -0.242 56.198 56.400 0.067 0.000 0.857 285 E CB 0.945 30.662 29.700 0.028 0.000 1.040 285 E HN 0.560 nan 8.360 nan 0.000 0.408 286 F N 3.085 123.030 119.950 -0.008 0.000 2.556 286 F HA 0.238 4.766 4.527 0.001 0.000 0.314 286 F C -1.034 174.716 175.800 -0.083 0.000 1.106 286 F CA -0.642 57.343 58.000 -0.024 0.000 0.911 286 F CB 1.824 40.857 39.000 0.055 0.000 1.190 286 F HN 0.384 nan 8.300 nan 0.000 0.448 287 Q N 5.740 125.111 119.800 -0.715 0.000 2.348 287 Q HA 0.310 4.651 4.340 0.001 0.000 0.265 287 Q C -1.759 173.948 176.000 -0.489 0.000 0.998 287 Q CA -0.637 54.905 55.803 -0.436 0.000 0.831 287 Q CB 1.083 29.631 28.738 -0.317 0.000 1.251 287 Q HN 0.796 nan 8.270 nan 0.000 0.456 288 Y N 3.237 123.443 120.300 -0.155 0.000 2.309 288 Y HA 0.323 4.874 4.550 0.001 0.000 0.327 288 Y C -0.065 175.742 175.900 -0.155 0.000 1.172 288 Y CA -0.297 57.739 58.100 -0.107 0.000 1.280 288 Y CB 0.888 39.192 38.460 -0.259 0.000 1.234 288 Y HN 0.473 nan 8.280 nan 0.000 0.512 289 L N 4.967 126.249 121.223 0.098 0.000 2.341 289 L HA 0.534 4.875 4.340 0.001 0.000 0.267 289 L C -2.546 174.341 176.870 0.027 0.000 1.009 289 L CA -2.620 52.231 54.840 0.018 0.000 0.819 289 L CB 1.689 43.742 42.059 -0.009 0.000 1.323 289 L HN 0.364 nan 8.230 nan 0.000 0.425 290 P HA 0.104 nan 4.420 nan 0.000 0.267 290 P C -1.299 176.004 177.300 0.004 0.000 1.200 290 P CA 0.259 63.356 63.100 -0.005 0.000 0.772 290 P CB 0.560 32.251 31.700 -0.014 0.000 0.855 291 D N -0.532 119.868 120.400 -0.001 0.000 2.622 291 D HA 0.488 5.128 4.640 0.001 0.000 0.255 291 D C -1.536 174.758 176.300 -0.011 0.000 1.246 291 D CA -0.252 53.751 54.000 0.005 0.000 0.795 291 D CB 1.742 42.557 40.800 0.024 0.000 1.369 291 D HN 0.212 nan 8.370 nan 0.000 0.425 292 T N 0.204 114.756 114.554 -0.005 0.000 2.906 292 T HA 0.556 4.907 4.350 0.001 0.000 0.295 292 T C -2.005 172.698 174.700 0.006 0.000 1.061 292 T CA -0.550 61.543 62.100 -0.012 0.000 1.000 292 T CB 1.426 70.288 68.868 -0.010 0.000 1.103 292 T HN 0.259 nan 8.240 nan 0.000 0.486 293 D N 1.282 121.689 120.400 0.011 0.000 2.542 293 D HA 0.383 5.024 4.640 0.001 0.000 0.252 293 D C 0.923 177.255 176.300 0.053 0.000 1.222 293 D CA 0.198 54.224 54.000 0.044 0.000 0.895 293 D CB 1.472 42.321 40.800 0.083 0.000 1.207 293 D HN 0.715 nan 8.370 nan 0.000 0.558 294 D N 2.727 123.150 120.400 0.040 0.000 2.265 294 D HA -0.156 4.485 4.640 0.001 0.000 0.208 294 D C 1.569 177.897 176.300 0.048 0.000 0.977 294 D CA 1.073 55.095 54.000 0.036 0.000 0.871 294 D CB -0.180 40.635 40.800 0.025 0.000 0.925 294 D HN 0.391 nan 8.370 nan 0.000 0.485 295 R N -1.568 118.967 120.500 0.060 0.000 2.276 295 R HA 0.096 4.437 4.340 0.001 0.000 0.196 295 R C 0.321 176.673 176.300 0.087 0.000 0.961 295 R CA 0.053 56.185 56.100 0.054 0.000 1.024 295 R CB 0.275 30.596 30.300 0.036 0.000 0.940 295 R HN 0.412 nan 8.270 nan 0.000 0.480 296 H N 1.151 120.221 119.070 0.001 0.000 2.539 296 H HA 0.418 4.975 4.556 0.001 0.000 0.332 296 H C -0.545 174.782 175.328 -0.002 0.000 1.031 296 H CA -0.689 55.358 56.048 -0.001 0.000 1.206 296 H CB 0.522 30.283 29.762 -0.002 0.000 1.446 296 H HN -0.083 nan 8.280 nan 0.000 0.496 297 R N 0.000 120.752 120.500 0.421 0.000 2.786 297 R HA 0.000 4.341 4.340 0.001 0.000 0.208 297 R CA 0.000 56.211 56.100 0.185 0.000 0.921 297 R CB 0.000 30.361 30.300 0.101 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535