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 1r8h_1_C DATA FIRST_RESID 281 DATA SEQUENCE SSATPIVQFQ GESNCLKCFR YRLDKHRHLF DLISSTWHWA SPXXXXKHAI DATA SEQUENCE VTVTYHSEEQ RQQFLNVVKI PPTIRHKLGF MSMHLL 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 281 S HA 0.000 nan 4.470 nan 0.000 0.327 281 S C 0.000 174.616 174.600 0.027 0.000 1.055 281 S CA 0.000 58.213 58.200 0.022 0.000 1.107 281 S CB 0.000 63.202 63.200 0.004 0.000 0.593 282 S N 1.394 117.107 115.700 0.021 0.000 2.523 282 S HA 0.722 5.192 4.470 -0.000 0.000 0.217 282 S C 0.364 175.009 174.600 0.076 0.000 0.996 282 S CA 0.279 58.505 58.200 0.043 0.000 0.921 282 S CB 0.427 63.644 63.200 0.028 0.000 0.829 282 S HN 1.294 nan 8.310 nan 0.000 0.495 283 A N 1.194 124.048 122.820 0.056 0.000 2.342 283 A HA 0.713 5.033 4.320 -0.000 0.000 0.323 283 A C -0.301 177.382 177.584 0.166 0.000 1.125 283 A CA -0.502 51.616 52.037 0.135 0.000 0.785 283 A CB 1.227 20.194 19.000 -0.054 0.000 1.221 283 A HN 0.227 nan 8.150 nan 0.000 0.463 284 T N 5.203 119.891 114.554 0.224 0.000 2.767 284 T HA 0.550 4.900 4.350 -0.000 0.000 0.284 284 T C -2.652 172.179 174.700 0.219 0.000 0.973 284 T CA -0.957 61.256 62.100 0.187 0.000 0.996 284 T CB 1.085 70.042 68.868 0.148 0.000 0.927 284 T HN 0.488 nan 8.240 nan 0.000 0.456 285 P HA 0.384 nan 4.420 nan 0.000 0.276 285 P C -0.587 176.875 177.300 0.270 0.000 1.230 285 P CA -0.397 62.828 63.100 0.207 0.000 0.776 285 P CB 0.371 32.163 31.700 0.154 0.000 0.888 286 I N -0.604 120.091 120.570 0.208 0.000 3.074 286 I HA 0.720 4.890 4.170 -0.000 0.000 0.310 286 I C -1.336 174.856 176.117 0.124 0.000 1.153 286 I CA -1.513 59.914 61.300 0.210 0.000 0.993 286 I CB 2.529 40.586 38.000 0.094 0.000 1.237 286 I HN -0.063 nan 8.210 nan 0.000 0.443 287 V N 2.701 122.674 119.914 0.099 0.000 2.531 287 V HA 0.410 4.530 4.120 -0.000 0.000 0.301 287 V C -0.527 175.402 176.094 -0.274 0.000 1.034 287 V CA -0.393 61.809 62.300 -0.163 0.000 0.865 287 V CB 1.532 33.162 31.823 -0.321 0.000 0.995 287 V HN 0.829 nan 8.190 nan 0.000 0.424 288 Q N 3.577 123.203 119.800 -0.289 0.000 2.325 288 Q HA 0.592 4.932 4.340 -0.000 0.000 0.262 288 Q C -1.702 174.116 176.000 -0.303 0.000 0.968 288 Q CA -0.429 55.268 55.803 -0.176 0.000 0.877 288 Q CB 1.205 29.921 28.738 -0.037 0.000 1.253 288 Q HN 0.639 nan 8.270 nan 0.000 0.448 289 F N 1.851 121.841 119.950 0.067 0.000 2.425 289 F HA 0.442 4.969 4.527 -0.000 0.000 0.331 289 F C 0.343 176.119 175.800 -0.040 0.000 1.085 289 F CA -0.473 57.566 58.000 0.066 0.000 1.028 289 F CB 1.802 40.906 39.000 0.173 0.000 1.177 289 F HN 0.485 nan 8.300 nan 0.000 0.487 290 Q N 1.075 120.944 119.800 0.114 0.000 2.456 290 Q HA 0.721 5.060 4.340 -0.000 0.000 0.284 290 Q C -0.568 175.331 176.000 -0.168 0.000 1.061 290 Q CA -0.613 55.157 55.803 -0.054 0.000 0.799 290 Q CB 2.862 31.560 28.738 -0.067 0.000 1.445 290 Q HN 0.947 nan 8.270 nan 0.000 0.411 291 G N 1.487 110.115 108.800 -0.287 0.000 2.332 291 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.265 291 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.265 291 G C -1.693 173.125 174.900 -0.137 0.000 1.329 291 G CA -0.751 44.115 45.100 -0.389 0.000 0.949 291 G HN 0.566 nan 8.290 nan 0.000 0.476 292 E N 0.704 120.855 120.200 -0.081 0.000 2.299 292 E HA 0.510 4.860 4.350 -0.000 0.000 0.272 292 E C 1.639 178.224 176.600 -0.026 0.000 1.043 292 E CA 0.908 57.303 56.400 -0.008 0.000 0.895 292 E CB 0.764 30.455 29.700 -0.014 0.000 1.011 292 E HN 0.634 nan 8.360 nan 0.000 0.432 293 S N 4.937 120.624 115.700 -0.021 0.000 2.427 293 S HA -0.378 4.092 4.470 -0.000 0.000 0.261 293 S C 1.518 176.095 174.600 -0.037 0.000 1.091 293 S CA 1.804 59.984 58.200 -0.035 0.000 1.251 293 S CB -0.741 62.435 63.200 -0.040 0.000 1.160 293 S HN 0.682 nan 8.310 nan 0.000 0.436 294 N N 1.031 119.714 118.700 -0.029 0.000 2.036 294 N HA -0.121 4.619 4.740 -0.000 0.000 0.195 294 N C 1.995 177.488 175.510 -0.029 0.000 1.037 294 N CA 1.769 54.803 53.050 -0.026 0.000 0.855 294 N CB -0.968 37.509 38.487 -0.015 0.000 1.033 294 N HN 0.499 nan 8.380 nan 0.000 0.423 295 C N 0.584 119.866 119.300 -0.030 0.000 2.435 295 C HA -0.005 4.455 4.460 -0.000 0.000 0.279 295 C C 2.790 177.763 174.990 -0.029 0.000 1.321 295 C CA -0.103 58.895 59.018 -0.034 0.000 1.752 295 C CB -1.169 26.540 27.740 -0.052 0.000 1.959 295 C HN 0.371 nan 8.230 nan 0.000 0.500 296 L N 1.137 122.339 121.223 -0.035 0.000 2.109 296 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 296 L C 2.418 179.278 176.870 -0.017 0.000 1.086 296 L CA 1.810 56.647 54.840 -0.005 0.000 0.760 296 L CB -0.543 41.503 42.059 -0.020 0.000 0.910 296 L HN 0.251 nan 8.230 nan 0.000 0.437 297 K N -1.586 118.763 120.400 -0.084 0.000 2.097 297 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 297 K C 2.264 178.717 176.600 -0.246 0.000 1.050 297 K CA 1.350 57.510 56.287 -0.211 0.000 0.938 297 K CB -0.788 31.585 32.500 -0.212 0.000 0.718 297 K HN 0.456 nan 8.250 nan 0.000 0.442 298 C N 1.021 120.270 119.300 -0.085 0.000 2.385 298 C HA -0.209 4.251 4.460 -0.000 0.000 0.275 298 C C 2.469 177.495 174.990 0.061 0.000 1.207 298 C CA 0.844 59.867 59.018 0.008 0.000 1.760 298 C CB -1.062 26.701 27.740 0.039 0.000 2.051 298 C HN 0.473 nan 8.230 nan 0.000 0.467 299 F N 1.667 121.537 119.950 -0.134 0.000 2.084 299 F HA -0.014 4.513 4.527 -0.000 0.000 0.296 299 F C 2.527 178.227 175.800 -0.167 0.000 1.111 299 F CA 1.881 59.784 58.000 -0.160 0.000 1.224 299 F CB -0.904 37.957 39.000 -0.232 0.000 0.991 299 F HN 0.174 nan 8.300 nan 0.000 0.471 300 R N -0.842 119.485 120.500 -0.288 0.000 2.134 300 R HA -0.285 4.055 4.340 -0.000 0.000 0.248 300 R C 2.354 178.559 176.300 -0.159 0.000 1.143 300 R CA 2.466 58.354 56.100 -0.352 0.000 0.957 300 R CB -1.208 28.904 30.300 -0.314 0.000 0.867 300 R HN 0.436 nan 8.270 nan 0.000 0.441 301 Y N -0.418 119.822 120.300 -0.101 0.000 2.242 301 Y HA -0.217 4.333 4.550 -0.000 0.000 0.291 301 Y C 2.800 178.668 175.900 -0.053 0.000 1.137 301 Y CA 0.665 58.733 58.100 -0.053 0.000 1.181 301 Y CB -0.086 38.363 38.460 -0.018 0.000 0.989 301 Y HN 0.098 nan 8.280 nan 0.000 0.527 302 R N 1.116 121.669 120.500 0.087 0.000 2.081 302 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 302 R C 1.620 177.960 176.300 0.066 0.000 1.131 302 R CA 1.067 57.204 56.100 0.062 0.000 0.960 302 R CB -0.530 29.821 30.300 0.086 0.000 0.856 302 R HN 0.307 nan 8.270 nan 0.000 0.436 303 L N 1.746 122.900 121.223 -0.116 0.000 2.879 303 L HA -0.147 4.193 4.340 -0.000 0.000 0.254 303 L C 0.932 177.920 176.870 0.197 0.000 1.157 303 L CA 0.894 55.717 54.840 -0.028 0.000 0.886 303 L CB -1.014 40.777 42.059 -0.446 0.000 1.076 303 L HN 0.442 nan 8.230 nan 0.000 0.446 304 D N 0.559 120.995 120.400 0.061 0.000 5.230 304 D HA -0.378 4.262 4.640 -0.000 0.000 0.228 304 D C 1.753 178.021 176.300 -0.054 0.000 1.927 304 D CA 2.497 56.496 54.000 -0.002 0.000 0.994 304 D CB -0.117 40.680 40.800 -0.005 0.000 0.625 304 D HN 0.369 nan 8.370 nan 0.000 1.143 305 K N -2.419 117.903 120.400 -0.130 0.000 2.474 305 K HA 0.130 4.450 4.320 -0.000 0.000 0.204 305 K C 0.248 176.582 176.600 -0.444 0.000 1.220 305 K CA 0.068 56.144 56.287 -0.352 0.000 0.966 305 K CB 0.622 32.769 32.500 -0.588 0.000 1.049 305 K HN 0.334 nan 8.250 nan 0.000 0.554 306 H N -0.111 118.938 119.070 -0.034 0.000 2.528 306 H HA 0.262 4.818 4.556 -0.000 0.000 0.256 306 H C 0.432 175.662 175.328 -0.163 0.000 1.204 306 H CA -0.115 55.859 56.048 -0.123 0.000 0.955 306 H CB 0.634 30.378 29.762 -0.030 0.000 1.817 306 H HN 0.001 nan 8.280 nan 0.000 0.579 307 R N 0.042 120.377 120.500 -0.275 0.000 2.254 307 R HA -0.009 4.331 4.340 -0.000 0.000 0.195 307 R C 1.281 177.278 176.300 -0.504 0.000 0.957 307 R CA 0.391 56.185 56.100 -0.510 0.000 1.024 307 R CB 0.064 30.184 30.300 -0.300 0.000 0.952 307 R HN 0.508 nan 8.270 nan 0.000 0.484 308 H N -1.056 117.948 119.070 -0.109 0.000 2.555 308 H HA 0.085 4.641 4.556 -0.000 0.000 0.269 308 H C 1.431 176.784 175.328 0.041 0.000 0.988 308 H CA 0.546 56.568 56.048 -0.044 0.000 1.178 308 H CB -0.046 29.714 29.762 -0.002 0.000 1.373 308 H HN 0.083 nan 8.280 nan 0.000 0.588 309 L N -0.216 120.959 121.223 -0.081 0.000 2.640 309 L HA 0.256 4.596 4.340 -0.000 0.000 0.230 309 L C -0.443 176.770 176.870 0.572 0.000 1.123 309 L CA -0.359 54.657 54.840 0.294 0.000 0.900 309 L CB 0.171 42.423 42.059 0.322 0.000 1.146 309 L HN 0.300 nan 8.230 nan 0.000 0.484 310 F N -4.203 115.868 119.950 0.202 0.000 2.692 310 F HA 0.566 5.093 4.527 -0.000 0.000 0.320 310 F C 0.171 175.930 175.800 -0.069 0.000 1.123 310 F CA -1.040 56.929 58.000 -0.052 0.000 0.961 310 F CB 0.849 39.665 39.000 -0.307 0.000 1.383 310 F HN -0.334 nan 8.300 nan 0.000 0.483 311 D N 0.442 120.845 120.400 0.004 0.000 2.733 311 D HA 0.336 4.976 4.640 -0.000 0.000 0.262 311 D C -0.033 176.327 176.300 0.101 0.000 1.497 311 D CA 0.740 54.740 54.000 -0.001 0.000 1.101 311 D CB 0.158 40.978 40.800 0.034 0.000 1.014 311 D HN 0.470 nan 8.370 nan 0.000 0.319 312 L N 0.880 122.176 121.223 0.121 0.000 2.352 312 L HA 0.514 4.854 4.340 -0.000 0.000 0.269 312 L C -0.145 176.812 176.870 0.144 0.000 1.034 312 L CA -0.823 54.094 54.840 0.129 0.000 0.806 312 L CB 2.284 44.369 42.059 0.042 0.000 1.244 312 L HN 0.182 nan 8.230 nan 0.000 0.447 313 I N 0.802 121.446 120.570 0.122 0.000 2.569 313 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 313 I C 0.009 176.142 176.117 0.027 0.000 1.088 313 I CA -0.132 61.172 61.300 0.006 0.000 1.047 313 I CB 2.103 40.058 38.000 -0.074 0.000 1.237 313 I HN 0.773 nan 8.210 nan 0.000 0.421 314 S N 4.642 120.359 115.700 0.028 0.000 2.632 314 S HA 0.504 4.974 4.470 -0.000 0.000 0.267 314 S C 0.290 174.929 174.600 0.066 0.000 1.276 314 S CA -0.234 57.994 58.200 0.048 0.000 0.998 314 S CB 1.373 64.621 63.200 0.080 0.000 0.953 314 S HN 0.764 nan 8.310 nan 0.000 0.547 315 S N 1.046 116.785 115.700 0.065 0.000 2.596 315 S HA 0.353 4.822 4.470 -0.000 0.000 0.260 315 S C 0.415 175.105 174.600 0.149 0.000 1.336 315 S CA -0.192 58.052 58.200 0.073 0.000 0.993 315 S CB -0.497 62.734 63.200 0.053 0.000 0.923 315 S HN 1.218 nan 8.310 nan 0.000 0.567 316 T N 0.390 115.003 114.554 0.099 0.000 2.869 316 T HA 0.508 4.857 4.350 -0.000 0.000 0.295 316 T C -0.074 174.732 174.700 0.176 0.000 0.987 316 T CA -0.866 61.287 62.100 0.088 0.000 1.109 316 T CB 0.011 68.884 68.868 0.008 0.000 0.932 316 T HN 0.887 nan 8.240 nan 0.000 0.518 317 W N 3.278 124.542 121.300 -0.059 0.000 3.038 317 W HA 0.644 5.304 4.660 -0.000 0.000 0.347 317 W C -0.961 175.496 176.519 -0.103 0.000 1.219 317 W CA -1.043 56.222 57.345 -0.132 0.000 1.142 317 W CB 0.737 30.042 29.460 -0.258 0.000 1.484 317 W HN 0.982 nan 8.180 nan 0.000 0.586 318 H N -2.344 116.685 119.070 -0.068 0.000 2.990 318 H HA 0.426 4.982 4.556 -0.000 0.000 0.336 318 H C -1.797 173.472 175.328 -0.099 0.000 1.306 318 H CA -1.102 54.783 56.048 -0.272 0.000 1.118 318 H CB 0.931 30.623 29.762 -0.115 0.000 1.856 318 H HN 0.573 nan 8.280 nan 0.000 0.538 319 W N 0.194 121.591 121.300 0.162 0.000 2.303 319 W HA 0.599 5.259 4.660 -0.000 0.000 0.334 319 W C 0.183 176.805 176.519 0.172 0.000 1.197 319 W CA -0.792 56.645 57.345 0.152 0.000 1.262 319 W CB 1.142 30.672 29.460 0.116 0.000 1.153 319 W HN 0.766 nan 8.180 nan 0.000 0.596 320 A N 2.663 125.724 122.820 0.402 0.000 3.079 320 A HA 0.436 4.756 4.320 -0.000 0.000 0.315 320 A C 0.063 177.757 177.584 0.182 0.000 1.334 320 A CA -0.315 51.877 52.037 0.257 0.000 1.048 320 A CB -0.002 19.107 19.000 0.182 0.000 1.156 320 A HN 0.450 nan 8.150 nan 0.000 0.523 321 S N 1.285 117.081 115.700 0.159 0.000 2.652 321 S HA 0.666 5.136 4.470 -0.000 0.000 0.267 321 S C -1.381 173.242 174.600 0.039 0.000 1.201 321 S CA -0.746 57.492 58.200 0.064 0.000 0.996 321 S CB -0.044 63.168 63.200 0.020 0.000 1.054 321 S HN 0.675 nan 8.310 nan 0.000 0.561 328 H N 0.742 119.796 119.070 -0.027 0.000 2.505 328 H HA 0.514 5.070 4.556 -0.000 0.000 0.351 328 H C 0.529 175.791 175.328 -0.110 0.000 1.151 328 H CA -0.341 55.667 56.048 -0.067 0.000 1.339 328 H CB 1.175 30.899 29.762 -0.063 0.000 1.483 328 H HN 0.287 nan 8.280 nan 0.000 0.558 329 A N 2.666 125.493 122.820 0.011 0.000 2.366 329 A HA 0.474 4.794 4.320 -0.000 0.000 0.249 329 A C 0.153 177.613 177.584 -0.208 0.000 1.084 329 A CA -0.154 51.824 52.037 -0.098 0.000 0.794 329 A CB 0.047 19.009 19.000 -0.064 0.000 1.034 329 A HN 0.628 nan 8.150 nan 0.000 0.491 330 I N 0.710 121.015 120.570 -0.442 0.000 2.686 330 I HA 0.443 4.613 4.170 -0.000 0.000 0.295 330 I C -1.067 174.800 176.117 -0.416 0.000 1.114 330 I CA -0.789 60.152 61.300 -0.598 0.000 1.038 330 I CB 2.296 39.482 38.000 -1.356 0.000 1.238 330 I HN 0.300 nan 8.210 nan 0.000 0.420 331 V N 3.456 123.331 119.914 -0.065 0.000 2.588 331 V HA 0.416 4.536 4.120 -0.000 0.000 0.304 331 V C -0.207 176.035 176.094 0.246 0.000 1.042 331 V CA -0.444 61.938 62.300 0.138 0.000 0.877 331 V CB 2.308 34.206 31.823 0.125 0.000 0.996 331 V HN 0.753 nan 8.190 nan 0.000 0.425 332 T N 4.391 119.124 114.554 0.299 0.000 2.767 332 T HA 0.586 4.936 4.350 -0.000 0.000 0.288 332 T C -0.327 174.414 174.700 0.069 0.000 0.963 332 T CA -0.290 61.931 62.100 0.201 0.000 1.019 332 T CB 1.350 70.344 68.868 0.211 0.000 0.923 332 T HN 0.365 nan 8.240 nan 0.000 0.468 333 V N 3.961 123.876 119.914 0.003 0.000 2.495 333 V HA 0.652 4.772 4.120 -0.000 0.000 0.298 333 V C 0.614 176.565 176.094 -0.238 0.000 1.031 333 V CA -0.913 61.269 62.300 -0.198 0.000 0.871 333 V CB 1.813 33.448 31.823 -0.313 0.000 0.988 333 V HN 1.081 nan 8.190 nan 0.000 0.432 334 T N 1.543 115.924 114.554 -0.289 0.000 2.950 334 T HA 0.788 5.138 4.350 -0.000 0.000 0.288 334 T C -1.113 173.273 174.700 -0.522 0.000 1.035 334 T CA -0.541 61.430 62.100 -0.215 0.000 1.028 334 T CB 1.641 70.492 68.868 -0.029 0.000 1.109 334 T HN 0.359 nan 8.240 nan 0.000 0.514 335 Y N -0.554 119.806 120.300 0.101 0.000 2.512 335 Y HA 0.404 4.954 4.550 -0.000 0.000 0.348 335 Y C 1.532 177.533 175.900 0.167 0.000 0.990 335 Y CA -1.039 57.138 58.100 0.128 0.000 1.033 335 Y CB 1.636 40.144 38.460 0.080 0.000 1.259 335 Y HN 1.019 nan 8.280 nan 0.000 0.461 336 H N 0.476 119.661 119.070 0.192 0.000 2.457 336 H HA 0.090 4.646 4.556 -0.000 0.000 0.294 336 H C -0.122 175.284 175.328 0.131 0.000 1.064 336 H CA 0.845 56.968 56.048 0.126 0.000 1.330 336 H CB 0.511 30.330 29.762 0.095 0.000 1.395 336 H HN 0.510 nan 8.280 nan 0.000 0.541 337 S N -1.311 114.548 115.700 0.264 0.000 2.587 337 S HA 0.105 4.575 4.470 -0.000 0.000 0.269 337 S C 0.107 174.761 174.600 0.090 0.000 1.154 337 S CA -0.787 57.505 58.200 0.153 0.000 0.824 337 S CB 1.805 64.986 63.200 -0.033 0.000 1.118 337 S HN 0.351 nan 8.310 nan 0.000 0.462 338 E N 0.546 120.779 120.200 0.055 0.000 2.153 338 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 338 E C 1.257 177.845 176.600 -0.019 0.000 0.988 338 E CA 1.555 57.961 56.400 0.010 0.000 0.811 338 E CB -0.133 29.576 29.700 0.015 0.000 0.746 338 E HN 0.700 nan 8.360 nan 0.000 0.466 339 E N 0.621 120.813 120.200 -0.013 0.000 2.077 339 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 339 E C 1.942 178.538 176.600 -0.006 0.000 0.989 339 E CA 0.978 57.368 56.400 -0.017 0.000 0.800 339 E CB -0.041 29.641 29.700 -0.030 0.000 0.746 339 E HN 0.199 nan 8.360 nan 0.000 0.452 340 Q N 0.489 120.288 119.800 -0.001 0.000 2.079 340 Q HA -0.189 4.151 4.340 -0.000 0.000 0.200 340 Q C 2.287 178.331 176.000 0.073 0.000 0.974 340 Q CA 1.243 57.099 55.803 0.089 0.000 0.840 340 Q CB 0.014 28.845 28.738 0.156 0.000 0.898 340 Q HN 0.110 nan 8.270 nan 0.000 0.430 341 R N 0.055 120.464 120.500 -0.152 0.000 2.096 341 R HA -0.249 4.091 4.340 -0.000 0.000 0.240 341 R C 2.313 178.476 176.300 -0.229 0.000 1.139 341 R CA 2.041 57.750 56.100 -0.652 0.000 0.952 341 R CB -0.125 29.740 30.300 -0.725 0.000 0.854 341 R HN 0.184 nan 8.270 nan 0.000 0.436 342 Q N 0.568 120.317 119.800 -0.085 0.000 2.084 342 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 342 Q C 1.942 177.979 176.000 0.062 0.000 0.978 342 Q CA 1.983 57.783 55.803 -0.004 0.000 0.844 342 Q CB -0.002 28.737 28.738 0.001 0.000 0.898 342 Q HN 0.498 nan 8.270 nan 0.000 0.426 343 Q N -1.000 118.850 119.800 0.084 0.000 2.096 343 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 343 Q C 1.882 177.995 176.000 0.189 0.000 0.982 343 Q CA 1.560 57.437 55.803 0.124 0.000 0.850 343 Q CB -0.361 28.456 28.738 0.131 0.000 0.901 343 Q HN 0.483 nan 8.270 nan 0.000 0.422 344 F N 1.063 121.060 119.950 0.078 0.000 2.102 344 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 344 F C 1.710 177.547 175.800 0.062 0.000 1.105 344 F CA 1.229 59.304 58.000 0.125 0.000 1.239 344 F CB 0.066 39.215 39.000 0.248 0.000 0.991 344 F HN -0.044 nan 8.300 nan 0.000 0.474 345 L N 0.176 121.628 121.223 0.382 0.000 2.156 345 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 345 L C 2.003 178.930 176.870 0.095 0.000 1.095 345 L CA 1.316 56.302 54.840 0.244 0.000 0.770 345 L CB -0.956 41.213 42.059 0.182 0.000 0.914 345 L HN 0.214 nan 8.230 nan 0.000 0.439 346 N N -0.535 118.215 118.700 0.084 0.000 2.094 346 N HA -0.190 4.550 4.740 -0.000 0.000 0.191 346 N C 1.694 177.222 175.510 0.029 0.000 1.023 346 N CA 1.308 54.390 53.050 0.053 0.000 0.857 346 N CB 0.051 38.572 38.487 0.056 0.000 1.013 346 N HN 0.090 nan 8.380 nan 0.000 0.426 347 V N 0.521 120.440 119.914 0.009 0.000 2.521 347 V HA 0.040 4.160 4.120 -0.000 0.000 0.239 347 V C 0.739 176.789 176.094 -0.072 0.000 1.053 347 V CA 0.429 62.725 62.300 -0.007 0.000 1.073 347 V CB 0.301 32.144 31.823 0.033 0.000 0.746 347 V HN -0.024 nan 8.190 nan 0.000 0.476 348 V N 2.016 121.769 119.914 -0.269 0.000 2.637 348 V HA 0.201 4.321 4.120 -0.000 0.000 0.296 348 V C 0.152 176.125 176.094 -0.202 0.000 1.046 348 V CA -0.282 61.755 62.300 -0.439 0.000 1.066 348 V CB 1.080 32.221 31.823 -1.138 0.000 0.968 348 V HN 0.297 nan 8.190 nan 0.000 0.483 349 K N 5.190 125.530 120.400 -0.100 0.000 2.248 349 K HA 0.459 4.779 4.320 -0.000 0.000 0.281 349 K C -0.795 175.804 176.600 -0.001 0.000 1.054 349 K CA -0.137 56.135 56.287 -0.026 0.000 0.903 349 K CB 0.498 33.005 32.500 0.012 0.000 1.077 349 K HN 0.558 nan 8.250 nan 0.000 0.474 350 I N 7.969 128.510 120.570 -0.048 0.000 2.297 350 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 350 I C -1.842 174.125 176.117 -0.250 0.000 1.033 350 I CA -2.318 58.866 61.300 -0.192 0.000 1.253 350 I CB 1.226 39.144 38.000 -0.138 0.000 1.396 350 I HN 0.514 nan 8.210 nan 0.000 0.476 351 P HA -0.063 nan 4.420 nan 0.000 0.268 351 P C -1.822 175.355 177.300 -0.204 0.000 1.189 351 P CA -0.653 62.307 63.100 -0.234 0.000 0.771 351 P CB -0.027 31.512 31.700 -0.268 0.000 0.822 352 P HA -0.128 nan 4.420 nan 0.000 0.221 352 P C 0.934 178.174 177.300 -0.099 0.000 1.150 352 P CA 1.584 64.633 63.100 -0.086 0.000 0.800 352 P CB -0.557 31.110 31.700 -0.054 0.000 0.787 353 T N -2.115 112.367 114.554 -0.120 0.000 3.051 353 T HA 0.053 4.403 4.350 -0.000 0.000 0.269 353 T C 1.031 175.635 174.700 -0.160 0.000 1.127 353 T CA 0.550 62.577 62.100 -0.122 0.000 1.107 353 T CB -0.471 68.333 68.868 -0.106 0.000 0.898 353 T HN 0.085 nan 8.240 nan 0.000 0.517 354 I N 1.678 122.128 120.570 -0.199 0.000 2.389 354 I HA 0.366 4.536 4.170 -0.000 0.000 0.288 354 I C 0.153 176.223 176.117 -0.078 0.000 0.999 354 I CA -0.942 60.238 61.300 -0.201 0.000 1.129 354 I CB 1.742 39.487 38.000 -0.425 0.000 1.288 354 I HN -0.096 nan 8.210 nan 0.000 0.444 355 R N 5.132 125.603 120.500 -0.048 0.000 2.500 355 R HA 0.438 4.778 4.340 -0.000 0.000 0.275 355 R C -0.517 175.862 176.300 0.132 0.000 1.051 355 R CA -0.584 55.528 56.100 0.020 0.000 1.088 355 R CB 1.011 31.273 30.300 -0.064 0.000 1.063 355 R HN 0.612 nan 8.270 nan 0.000 0.511 356 H N -0.089 118.955 119.070 -0.043 0.000 2.895 356 H HA 0.505 5.060 4.556 -0.000 0.000 0.373 356 H C -1.311 173.928 175.328 -0.148 0.000 1.174 356 H CA -1.046 54.901 56.048 -0.168 0.000 1.144 356 H CB 1.790 31.384 29.762 -0.281 0.000 1.793 356 H HN 0.419 nan 8.280 nan 0.000 0.551 357 K N 2.147 122.399 120.400 -0.248 0.000 2.385 357 K HA 0.494 4.814 4.320 -0.000 0.000 0.248 357 K C -0.517 175.996 176.600 -0.145 0.000 0.955 357 K CA -0.912 55.241 56.287 -0.224 0.000 0.816 357 K CB 2.839 35.266 32.500 -0.122 0.000 1.250 357 K HN 0.347 nan 8.250 nan 0.000 0.434 358 L N 1.198 122.360 121.223 -0.101 0.000 2.334 358 L HA 0.715 5.055 4.340 -0.000 0.000 0.275 358 L C 0.498 177.364 176.870 -0.007 0.000 1.036 358 L CA -0.422 54.391 54.840 -0.045 0.000 0.807 358 L CB 1.463 43.505 42.059 -0.028 0.000 1.231 358 L HN 0.953 nan 8.230 nan 0.000 0.438 359 G N 1.409 110.226 108.800 0.029 0.000 2.490 359 G HA2 0.499 4.459 3.960 -0.000 0.000 0.308 359 G HA3 0.499 4.459 3.960 -0.000 0.000 0.308 359 G C -2.029 172.958 174.900 0.145 0.000 1.286 359 G CA -0.484 44.661 45.100 0.074 0.000 0.825 359 G HN 0.478 nan 8.290 nan 0.000 0.479 360 F N -0.154 119.820 119.950 0.041 0.000 2.576 360 F HA 0.883 5.410 4.527 -0.000 0.000 0.313 360 F C -0.373 175.457 175.800 0.051 0.000 1.078 360 F CA -1.428 56.600 58.000 0.047 0.000 0.921 360 F CB 2.070 41.094 39.000 0.039 0.000 1.232 360 F HN 0.735 nan 8.300 nan 0.000 0.459 361 M N 1.620 121.187 119.600 -0.056 0.000 2.619 361 M HA 0.641 5.121 4.480 -0.000 0.000 0.297 361 M C -1.199 175.234 176.300 0.222 0.000 1.229 361 M CA -0.866 54.336 55.300 -0.162 0.000 0.860 361 M CB 2.059 34.588 32.600 -0.118 0.000 1.741 361 M HN 0.538 nan 8.290 nan 0.000 0.462 362 S N 1.985 117.808 115.700 0.205 0.000 2.546 362 S HA 0.071 4.541 4.470 -0.000 0.000 0.290 362 S C 0.800 175.491 174.600 0.152 0.000 1.290 362 S CA -0.413 57.928 58.200 0.236 0.000 1.069 362 S CB 0.707 64.011 63.200 0.174 0.000 0.846 362 S HN 0.888 nan 8.310 nan 0.000 0.495 363 M N 2.438 122.133 119.600 0.159 0.000 2.279 363 M HA -0.169 4.311 4.480 -0.000 0.000 0.264 363 M C 1.965 178.347 176.300 0.137 0.000 1.062 363 M CA 1.563 56.937 55.300 0.123 0.000 1.099 363 M CB -0.219 32.444 32.600 0.105 0.000 1.394 363 M HN 0.934 nan 8.290 nan 0.000 0.426 364 H N 0.610 119.705 119.070 0.042 0.000 2.518 364 H HA -0.046 4.510 4.556 -0.000 0.000 0.289 364 H C 0.999 176.335 175.328 0.013 0.000 1.051 364 H CA 1.405 57.468 56.048 0.025 0.000 1.280 364 H CB -0.388 29.390 29.762 0.027 0.000 1.380 364 H HN 0.468 nan 8.280 nan 0.000 0.566 365 L N 0.633 121.809 121.223 -0.078 0.000 2.653 365 L HA 0.204 4.544 4.340 -0.000 0.000 0.232 365 L C 0.097 176.925 176.870 -0.070 0.000 1.169 365 L CA -0.127 54.629 54.840 -0.139 0.000 0.951 365 L CB 0.001 41.982 42.059 -0.130 0.000 1.181 365 L HN 0.114 nan 8.230 nan 0.000 0.460 366 L N 0.000 121.215 121.223 -0.013 0.000 2.949 366 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 366 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 366 L CB 0.000 42.069 42.059 0.017 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502