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_E DATA FIRST_RESID 281 DATA SEQUENCE SSATPIVQFQ GESNCLKCFR YRLDKHRHLF DLISSTWHWA SPKAPHKHAI 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 0.000 174.621 174.600 0.034 0.000 1.055 281 S CA 0.000 58.217 58.200 0.029 0.000 1.107 281 S CB 0.000 63.214 63.200 0.023 0.000 0.593 282 S N -0.392 115.316 115.700 0.014 0.000 2.501 282 S HA 0.512 4.982 4.470 -0.000 0.000 0.220 282 S C 0.650 175.276 174.600 0.042 0.000 0.997 282 S CA 0.342 58.554 58.200 0.020 0.000 0.919 282 S CB -0.278 62.917 63.200 -0.009 0.000 0.778 282 S HN 1.580 nan 8.310 nan 0.000 0.523 283 A N 1.207 124.052 122.820 0.042 0.000 2.330 283 A HA 0.673 4.993 4.320 -0.000 0.000 0.313 283 A C -0.318 177.421 177.584 0.257 0.000 1.124 283 A CA -0.552 51.548 52.037 0.105 0.000 0.774 283 A CB 1.204 20.155 19.000 -0.082 0.000 1.198 283 A HN 0.208 nan 8.150 nan 0.000 0.465 284 T N 5.604 120.328 114.554 0.284 0.000 2.771 284 T HA 0.518 4.868 4.350 -0.000 0.000 0.291 284 T C -2.601 172.255 174.700 0.260 0.000 0.954 284 T CA -0.890 61.357 62.100 0.246 0.000 1.045 284 T CB 0.922 69.872 68.868 0.136 0.000 0.917 284 T HN 0.489 nan 8.240 nan 0.000 0.484 285 P HA 0.344 nan 4.420 nan 0.000 0.276 285 P C -0.554 176.705 177.300 -0.068 0.000 1.235 285 P CA -0.340 62.589 63.100 -0.285 0.000 0.772 285 P CB 0.317 31.895 31.700 -0.204 0.000 0.871 286 I N -0.306 120.149 120.570 -0.192 0.000 3.042 286 I HA 0.709 4.878 4.170 -0.000 0.000 0.310 286 I C -1.173 174.879 176.117 -0.107 0.000 1.117 286 I CA -1.550 59.737 61.300 -0.022 0.000 1.003 286 I CB 2.503 40.485 38.000 -0.031 0.000 1.228 286 I HN -0.068 nan 8.210 nan 0.000 0.443 287 V N 2.689 122.571 119.914 -0.053 0.000 2.487 287 V HA 0.400 4.520 4.120 -0.000 0.000 0.298 287 V C -0.454 175.438 176.094 -0.337 0.000 1.028 287 V CA -0.416 61.695 62.300 -0.315 0.000 0.860 287 V CB 1.553 33.112 31.823 -0.440 0.000 0.991 287 V HN 0.831 nan 8.190 nan 0.000 0.427 288 Q N 3.317 122.902 119.800 -0.358 0.000 2.307 288 Q HA 0.602 4.942 4.340 -0.000 0.000 0.262 288 Q C -1.764 174.019 176.000 -0.363 0.000 0.961 288 Q CA -0.467 55.217 55.803 -0.199 0.000 0.882 288 Q CB 1.327 30.043 28.738 -0.036 0.000 1.264 288 Q HN 0.639 nan 8.270 nan 0.000 0.446 289 F N 1.993 121.967 119.950 0.039 0.000 2.443 289 F HA 0.405 4.932 4.527 -0.000 0.000 0.335 289 F C 0.163 175.936 175.800 -0.045 0.000 1.104 289 F CA -0.530 57.495 58.000 0.042 0.000 1.013 289 F CB 1.728 40.815 39.000 0.144 0.000 1.136 289 F HN 0.402 nan 8.300 nan 0.000 0.470 290 Q N 1.491 121.339 119.800 0.080 0.000 2.375 290 Q HA 0.788 5.128 4.340 -0.000 0.000 0.271 290 Q C -0.229 175.684 176.000 -0.145 0.000 1.074 290 Q CA -0.998 54.770 55.803 -0.059 0.000 0.808 290 Q CB 2.961 31.599 28.738 -0.166 0.000 1.327 290 Q HN 0.947 nan 8.270 nan 0.000 0.441 291 G N 0.758 109.477 108.800 -0.135 0.000 2.336 291 G HA2 0.034 3.994 3.960 -0.000 0.000 0.286 291 G HA3 0.034 3.994 3.960 -0.000 0.000 0.286 291 G C -1.638 173.234 174.900 -0.046 0.000 1.269 291 G CA -0.725 44.262 45.100 -0.188 0.000 0.873 291 G HN 0.429 nan 8.290 nan 0.000 0.494 292 E N 0.354 120.531 120.200 -0.038 0.000 2.354 292 E HA 0.325 4.675 4.350 -0.000 0.000 0.269 292 E C 1.759 178.363 176.600 0.007 0.000 1.036 292 E CA 0.434 56.838 56.400 0.007 0.000 0.876 292 E CB 1.313 31.013 29.700 -0.000 0.000 1.009 292 E HN 0.508 nan 8.360 nan 0.000 0.416 293 S N 4.019 119.725 115.700 0.010 0.000 2.370 293 S HA -0.231 4.239 4.470 -0.000 0.000 0.226 293 S C 1.441 176.056 174.600 0.025 0.000 1.033 293 S CA 1.724 59.933 58.200 0.015 0.000 1.011 293 S CB -0.352 62.853 63.200 0.007 0.000 0.852 293 S HN 0.599 nan 8.310 nan 0.000 0.457 294 N N 0.945 119.654 118.700 0.016 0.000 2.142 294 N HA -0.009 4.731 4.740 -0.000 0.000 0.186 294 N C 1.742 177.267 175.510 0.024 0.000 1.023 294 N CA 1.493 54.554 53.050 0.019 0.000 0.852 294 N CB -0.573 37.917 38.487 0.005 0.000 0.998 294 N HN 0.408 nan 8.380 nan 0.000 0.424 295 C N 0.072 119.380 119.300 0.013 0.000 2.422 295 C HA 0.027 4.487 4.460 -0.000 0.000 0.279 295 C C 2.500 177.520 174.990 0.049 0.000 1.305 295 C CA 0.089 59.114 59.018 0.012 0.000 1.757 295 C CB -1.047 26.680 27.740 -0.022 0.000 1.962 295 C HN 0.424 nan 8.230 nan 0.000 0.499 296 L N 1.255 122.510 121.223 0.052 0.000 2.044 296 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 296 L C 2.421 179.366 176.870 0.126 0.000 1.075 296 L CA 1.810 56.709 54.840 0.098 0.000 0.747 296 L CB -0.672 41.425 42.059 0.064 0.000 0.903 296 L HN 0.251 nan 8.230 nan 0.000 0.435 297 K N -1.521 118.937 120.400 0.097 0.000 2.097 297 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 297 K C 2.320 179.019 176.600 0.164 0.000 1.049 297 K CA 1.512 57.869 56.287 0.117 0.000 0.933 297 K CB -0.730 31.835 32.500 0.107 0.000 0.717 297 K HN 0.505 nan 8.250 nan 0.000 0.442 298 C N 0.635 120.012 119.300 0.128 0.000 2.432 298 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 298 C C 2.405 177.506 174.990 0.185 0.000 1.249 298 C CA 0.432 59.520 59.018 0.118 0.000 1.725 298 C CB -1.035 26.737 27.740 0.054 0.000 2.028 298 C HN 0.490 nan 8.230 nan 0.000 0.477 299 F N 2.082 122.032 119.950 -0.000 0.000 2.095 299 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 299 F C 2.600 178.377 175.800 -0.038 0.000 1.104 299 F CA 2.258 60.229 58.000 -0.049 0.000 1.232 299 F CB -0.879 38.036 39.000 -0.142 0.000 0.987 299 F HN 0.246 nan 8.300 nan 0.000 0.475 300 R N -1.123 119.306 120.500 -0.119 0.000 2.083 300 R HA -0.268 4.072 4.340 -0.000 0.000 0.237 300 R C 2.341 178.569 176.300 -0.120 0.000 1.137 300 R CA 2.059 58.033 56.100 -0.210 0.000 0.951 300 R CB -1.122 29.128 30.300 -0.084 0.000 0.851 300 R HN 0.377 nan 8.270 nan 0.000 0.434 301 Y N 0.561 120.812 120.300 -0.082 0.000 2.102 301 Y HA -0.348 4.202 4.550 -0.000 0.000 0.280 301 Y C 2.721 178.592 175.900 -0.049 0.000 1.178 301 Y CA 2.485 60.560 58.100 -0.041 0.000 1.146 301 Y CB -0.177 38.275 38.460 -0.014 0.000 0.968 301 Y HN 0.115 nan 8.280 nan 0.000 0.504 302 R N 0.645 121.214 120.500 0.116 0.000 2.081 302 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 302 R C 1.492 177.799 176.300 0.012 0.000 1.131 302 R CA 1.344 57.480 56.100 0.060 0.000 0.960 302 R CB -0.751 29.601 30.300 0.085 0.000 0.856 302 R HN 0.380 nan 8.270 nan 0.000 0.436 303 L N 1.657 122.812 121.223 -0.114 0.000 2.885 303 L HA -0.085 4.255 4.340 -0.000 0.000 0.258 303 L C 1.007 178.013 176.870 0.227 0.000 1.146 303 L CA 0.733 55.598 54.840 0.042 0.000 0.922 303 L CB -1.021 40.868 42.059 -0.284 0.000 1.138 303 L HN 0.413 nan 8.230 nan 0.000 0.431 304 D N 1.159 121.563 120.400 0.007 0.000 5.173 304 D HA -0.338 4.302 4.640 -0.000 0.000 0.280 304 D C 1.648 177.915 176.300 -0.055 0.000 1.851 304 D CA 2.336 56.332 54.000 -0.006 0.000 0.994 304 D CB 0.036 40.862 40.800 0.045 0.000 0.545 304 D HN 0.199 nan 8.370 nan 0.000 1.129 305 K N -1.532 118.782 120.400 -0.143 0.000 2.354 305 K HA 0.141 4.461 4.320 -0.000 0.000 0.194 305 K C 0.928 177.336 176.600 -0.321 0.000 1.045 305 K CA 0.592 56.670 56.287 -0.348 0.000 1.026 305 K CB 0.169 32.293 32.500 -0.627 0.000 0.866 305 K HN 0.548 nan 8.250 nan 0.000 0.530 306 H N -0.847 118.338 119.070 0.193 0.000 2.750 306 H HA 0.302 4.858 4.556 -0.000 0.000 0.252 306 H C 1.098 176.538 175.328 0.186 0.000 1.176 306 H CA -0.247 55.920 56.048 0.199 0.000 0.987 306 H CB 0.673 30.486 29.762 0.086 0.000 1.810 306 H HN -0.076 nan 8.280 nan 0.000 0.630 307 R N 0.696 121.305 120.500 0.181 0.000 2.170 307 R HA -0.149 4.191 4.340 -0.000 0.000 0.242 307 R C 1.521 177.596 176.300 -0.375 0.000 1.145 307 R CA 1.598 57.504 56.100 -0.323 0.000 0.984 307 R CB -0.191 30.011 30.300 -0.164 0.000 0.869 307 R HN 0.608 nan 8.270 nan 0.000 0.455 308 H N -0.635 118.341 119.070 -0.158 0.000 2.548 308 H HA 0.041 4.597 4.556 -0.000 0.000 0.268 308 H C 1.373 176.735 175.328 0.058 0.000 0.975 308 H CA 0.570 56.582 56.048 -0.059 0.000 1.195 308 H CB -0.141 29.620 29.762 -0.002 0.000 1.397 308 H HN 0.222 nan 8.280 nan 0.000 0.572 309 L N 0.317 121.422 121.223 -0.196 0.000 2.628 309 L HA 0.221 4.561 4.340 -0.000 0.000 0.229 309 L C -0.336 176.886 176.870 0.588 0.000 1.137 309 L CA -0.179 54.763 54.840 0.169 0.000 0.909 309 L CB -0.069 42.086 42.059 0.159 0.000 1.137 309 L HN 0.140 nan 8.230 nan 0.000 0.470 310 F N -4.812 115.247 119.950 0.182 0.000 2.741 310 F HA 0.496 5.023 4.527 0.000 0.000 0.313 310 F C -0.031 175.646 175.800 -0.205 0.000 1.153 310 F CA -1.140 56.789 58.000 -0.119 0.000 0.931 310 F CB 0.891 39.694 39.000 -0.329 0.000 1.335 310 F HN -0.312 nan 8.300 nan 0.000 0.460 311 D N 0.690 120.972 120.400 -0.198 0.000 2.589 311 D HA 0.329 4.969 4.640 -0.000 0.000 0.262 311 D C 0.026 176.304 176.300 -0.035 0.000 1.410 311 D CA 0.827 54.639 54.000 -0.314 0.000 1.044 311 D CB 0.136 40.548 40.800 -0.647 0.000 1.016 311 D HN 0.489 nan 8.370 nan 0.000 0.349 312 L N 0.844 122.050 121.223 -0.029 0.000 2.375 312 L HA 0.497 4.837 4.340 -0.000 0.000 0.268 312 L C -0.066 176.837 176.870 0.054 0.000 1.058 312 L CA -0.803 54.057 54.840 0.034 0.000 0.803 312 L CB 2.043 44.082 42.059 -0.033 0.000 1.212 312 L HN 0.218 nan 8.230 nan 0.000 0.451 313 I N 0.591 121.194 120.570 0.055 0.000 2.619 313 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 313 I C -0.061 176.053 176.117 -0.005 0.000 1.100 313 I CA -0.132 61.139 61.300 -0.048 0.000 1.043 313 I CB 2.218 40.133 38.000 -0.141 0.000 1.239 313 I HN 0.782 nan 8.210 nan 0.000 0.420 314 S N 4.313 120.024 115.700 0.019 0.000 2.693 314 S HA 0.553 5.023 4.470 -0.000 0.000 0.276 314 S C 0.215 174.861 174.600 0.077 0.000 1.192 314 S CA -0.283 57.949 58.200 0.053 0.000 0.994 314 S CB 1.408 64.677 63.200 0.114 0.000 1.012 314 S HN 0.775 nan 8.310 nan 0.000 0.550 315 S N 0.959 116.707 115.700 0.081 0.000 2.587 315 S HA 0.315 4.785 4.470 -0.000 0.000 0.260 315 S C 0.461 175.184 174.600 0.206 0.000 1.353 315 S CA -0.176 58.088 58.200 0.106 0.000 0.995 315 S CB -0.661 62.589 63.200 0.082 0.000 0.912 315 S HN 1.211 nan 8.310 nan 0.000 0.568 316 T N 0.386 115.040 114.554 0.167 0.000 2.884 316 T HA 0.501 4.851 4.350 -0.000 0.000 0.298 316 T C -0.012 174.842 174.700 0.256 0.000 0.998 316 T CA -0.834 61.362 62.100 0.160 0.000 1.124 316 T CB -0.022 68.900 68.868 0.091 0.000 0.931 316 T HN 0.901 nan 8.240 nan 0.000 0.531 317 W N 2.865 124.180 121.300 0.025 0.000 3.003 317 W HA 0.642 5.302 4.660 -0.000 0.000 0.362 317 W C -0.957 175.584 176.519 0.037 0.000 1.213 317 W CA -1.016 56.329 57.345 -0.001 0.000 1.157 317 W CB 0.663 30.032 29.460 -0.153 0.000 1.493 317 W HN 1.006 nan 8.180 nan 0.000 0.589 318 H N -2.399 116.665 119.070 -0.009 0.000 2.981 318 H HA 0.355 4.911 4.556 -0.000 0.000 0.327 318 H C -1.995 173.254 175.328 -0.131 0.000 1.342 318 H CA -1.270 54.624 56.048 -0.257 0.000 1.123 318 H CB 0.620 30.324 29.762 -0.096 0.000 1.851 318 H HN 0.565 nan 8.280 nan 0.000 0.531 319 W N 1.273 122.545 121.300 -0.048 0.000 2.322 319 W HA 0.632 5.292 4.660 -0.000 0.000 0.307 319 W C 0.447 176.923 176.519 -0.073 0.000 1.220 319 W CA -0.297 57.016 57.345 -0.053 0.000 1.210 319 W CB 1.177 30.579 29.460 -0.097 0.000 1.223 319 W HN 0.751 nan 8.180 nan 0.000 0.511 320 A N 3.863 126.757 122.820 0.123 0.000 2.304 320 A HA 0.726 5.046 4.320 -0.000 0.000 0.271 320 A C 0.485 178.144 177.584 0.126 0.000 1.091 320 A CA 0.376 52.464 52.037 0.085 0.000 0.812 320 A CB 0.533 19.549 19.000 0.027 0.000 1.056 320 A HN 1.364 nan 8.150 nan 0.000 0.489 321 S N -0.287 115.481 115.700 0.113 0.000 3.860 321 S HA -0.082 4.388 4.470 -0.000 0.000 0.712 321 S C -2.264 172.374 174.600 0.062 0.000 1.287 321 S CA 0.239 58.484 58.200 0.075 0.000 1.330 321 S CB -1.923 61.311 63.200 0.056 0.000 0.442 321 S HN 0.554 nan 8.310 nan 0.000 0.798 322 P HA 0.159 nan 4.420 nan 0.000 0.229 322 P C 0.324 177.627 177.300 0.005 0.000 1.160 322 P CA 1.013 64.125 63.100 0.021 0.000 0.777 322 P CB -0.023 31.685 31.700 0.014 0.000 0.814 323 K N 0.929 121.330 120.400 0.003 0.000 2.183 323 K HA 0.512 4.832 4.320 -0.000 0.000 0.272 323 K C -0.892 175.684 176.600 -0.040 0.000 1.113 323 K CA -0.358 55.915 56.287 -0.023 0.000 0.949 323 K CB -0.356 32.131 32.500 -0.022 0.000 1.365 323 K HN -0.072 nan 8.250 nan 0.000 0.420 324 A N 4.055 126.835 122.820 -0.066 0.000 2.604 324 A HA 0.449 4.769 4.320 -0.000 0.000 0.295 324 A C -2.310 175.182 177.584 -0.153 0.000 1.067 324 A CA -1.043 50.923 52.037 -0.117 0.000 0.683 324 A CB 1.191 20.181 19.000 -0.018 0.000 1.281 324 A HN 0.585 nan 8.150 nan 0.000 0.407 325 P HA 0.075 nan 4.420 nan 0.000 0.225 325 P C 0.066 177.382 177.300 0.028 0.000 1.156 325 P CA 1.485 64.526 63.100 -0.098 0.000 0.787 325 P CB 0.006 31.655 31.700 -0.084 0.000 0.802 326 H N -3.393 115.678 119.070 0.002 0.000 2.950 326 H HA 0.345 4.901 4.556 -0.000 0.000 0.307 326 H C -0.724 174.581 175.328 -0.040 0.000 1.403 326 H CA -0.716 55.288 56.048 -0.074 0.000 1.145 326 H CB 0.332 30.017 29.762 -0.129 0.000 1.844 326 H HN -0.372 nan 8.280 nan 0.000 0.515 327 K N 0.820 121.150 120.400 -0.116 0.000 2.478 327 K HA 0.146 4.466 4.320 -0.000 0.000 0.205 327 K C -0.006 176.616 176.600 0.036 0.000 1.033 327 K CA -0.352 55.906 56.287 -0.047 0.000 1.091 327 K CB 0.029 32.508 32.500 -0.034 0.000 0.844 327 K HN 0.494 nan 8.250 nan 0.000 0.507 328 H N 0.910 120.212 119.070 0.387 0.000 2.771 328 H HA 0.185 4.741 4.556 -0.000 0.000 0.364 328 H C 0.582 175.978 175.328 0.114 0.000 1.133 328 H CA -0.223 55.948 56.048 0.204 0.000 1.423 328 H CB 0.534 30.358 29.762 0.103 0.000 1.425 328 H HN 0.099 nan 8.280 nan 0.000 0.606 329 A N 2.337 125.243 122.820 0.143 0.000 2.366 329 A HA 0.491 4.810 4.320 -0.000 0.000 0.249 329 A C 0.238 177.777 177.584 -0.076 0.000 1.084 329 A CA -0.190 51.850 52.037 0.005 0.000 0.794 329 A CB 0.075 19.074 19.000 -0.002 0.000 1.034 329 A HN 0.634 nan 8.150 nan 0.000 0.491 330 I N 0.418 120.808 120.570 -0.300 0.000 2.656 330 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 330 I C -1.125 174.771 176.117 -0.369 0.000 1.144 330 I CA -0.712 60.292 61.300 -0.493 0.000 1.038 330 I CB 2.316 39.547 38.000 -1.282 0.000 1.244 330 I HN 0.300 nan 8.210 nan 0.000 0.420 331 V N 3.557 123.452 119.914 -0.032 0.000 2.588 331 V HA 0.449 4.569 4.120 -0.000 0.000 0.304 331 V C -0.221 176.036 176.094 0.271 0.000 1.042 331 V CA -0.409 61.995 62.300 0.172 0.000 0.877 331 V CB 2.368 34.287 31.823 0.160 0.000 0.996 331 V HN 0.766 nan 8.190 nan 0.000 0.425 332 T N 4.366 119.113 114.554 0.321 0.000 2.799 332 T HA 0.627 4.977 4.350 -0.000 0.000 0.286 332 T C -0.398 174.341 174.700 0.065 0.000 0.973 332 T CA -0.317 61.914 62.100 0.219 0.000 1.035 332 T CB 1.474 70.487 68.868 0.241 0.000 0.932 332 T HN 0.362 nan 8.240 nan 0.000 0.469 333 V N 3.726 123.626 119.914 -0.023 0.000 2.540 333 V HA 0.646 4.766 4.120 -0.000 0.000 0.302 333 V C 0.552 176.433 176.094 -0.355 0.000 1.035 333 V CA -0.906 61.238 62.300 -0.259 0.000 0.873 333 V CB 1.969 33.559 31.823 -0.389 0.000 0.992 333 V HN 1.102 nan 8.190 nan 0.000 0.428 334 T N 1.446 115.746 114.554 -0.422 0.000 2.948 334 T HA 0.806 5.156 4.350 -0.000 0.000 0.285 334 T C -1.088 173.150 174.700 -0.769 0.000 1.019 334 T CA -0.549 61.324 62.100 -0.378 0.000 1.013 334 T CB 1.706 70.476 68.868 -0.163 0.000 1.117 334 T HN 0.364 nan 8.240 nan 0.000 0.533 335 Y N -1.114 119.123 120.300 -0.106 0.000 2.553 335 Y HA 0.439 4.989 4.550 -0.000 0.000 0.347 335 Y C 1.388 177.228 175.900 -0.100 0.000 1.019 335 Y CA -1.080 56.959 58.100 -0.102 0.000 1.032 335 Y CB 1.595 40.016 38.460 -0.065 0.000 1.284 335 Y HN 0.724 nan 8.280 nan 0.000 0.466 336 H N 0.280 119.466 119.070 0.192 0.000 2.428 336 H HA 0.049 4.605 4.556 -0.000 0.000 0.296 336 H C 0.282 175.690 175.328 0.134 0.000 1.062 336 H CA 1.332 57.457 56.048 0.128 0.000 1.350 336 H CB 0.371 30.192 29.762 0.099 0.000 1.403 336 H HN 0.530 nan 8.280 nan 0.000 0.533 337 S N -1.351 114.506 115.700 0.261 0.000 2.588 337 S HA 0.225 4.695 4.470 -0.000 0.000 0.269 337 S C 0.529 175.203 174.600 0.123 0.000 1.157 337 S CA -0.921 57.388 58.200 0.181 0.000 0.824 337 S CB 2.286 65.579 63.200 0.154 0.000 1.126 337 S HN 0.096 nan 8.310 nan 0.000 0.464 338 E N 0.548 120.807 120.200 0.097 0.000 2.150 338 E HA -0.139 4.210 4.350 -0.000 0.000 0.193 338 E C 1.206 177.807 176.600 0.001 0.000 0.985 338 E CA 1.398 57.815 56.400 0.029 0.000 0.814 338 E CB -0.157 29.594 29.700 0.084 0.000 0.752 338 E HN 0.688 nan 8.360 nan 0.000 0.466 339 E N 0.943 121.169 120.200 0.044 0.000 2.058 339 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 339 E C 1.952 178.580 176.600 0.047 0.000 0.997 339 E CA 1.134 57.560 56.400 0.044 0.000 0.801 339 E CB -0.104 29.633 29.700 0.061 0.000 0.746 339 E HN 0.216 nan 8.360 nan 0.000 0.450 340 Q N 0.333 120.184 119.800 0.085 0.000 2.119 340 Q HA -0.160 4.180 4.340 -0.000 0.000 0.201 340 Q C 2.287 178.319 176.000 0.053 0.000 0.972 340 Q CA 1.147 57.035 55.803 0.142 0.000 0.847 340 Q CB 0.023 28.918 28.738 0.263 0.000 0.903 340 Q HN 0.122 nan 8.270 nan 0.000 0.433 341 R N 0.040 120.418 120.500 -0.204 0.000 2.091 341 R HA -0.229 4.111 4.340 -0.000 0.000 0.238 341 R C 2.270 178.404 176.300 -0.277 0.000 1.136 341 R CA 1.919 57.584 56.100 -0.724 0.000 0.959 341 R CB -0.072 29.711 30.300 -0.863 0.000 0.856 341 R HN 0.175 nan 8.270 nan 0.000 0.437 342 Q N 0.252 119.981 119.800 -0.118 0.000 2.119 342 Q HA -0.181 4.159 4.340 -0.000 0.000 0.201 342 Q C 1.929 177.951 176.000 0.038 0.000 0.972 342 Q CA 1.744 57.529 55.803 -0.030 0.000 0.847 342 Q CB -0.080 28.649 28.738 -0.014 0.000 0.903 342 Q HN 0.264 nan 8.270 nan 0.000 0.433 343 Q N -0.796 119.040 119.800 0.060 0.000 2.124 343 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 343 Q C 1.675 177.745 176.000 0.116 0.000 0.977 343 Q CA 1.604 57.457 55.803 0.083 0.000 0.850 343 Q CB -0.514 28.276 28.738 0.086 0.000 0.901 343 Q HN 0.537 nan 8.270 nan 0.000 0.429 344 F N -0.239 119.716 119.950 0.008 0.000 2.095 344 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 344 F C 1.502 177.316 175.800 0.024 0.000 1.104 344 F CA 1.375 59.403 58.000 0.046 0.000 1.232 344 F CB -0.014 39.094 39.000 0.180 0.000 0.987 344 F HN 0.075 nan 8.300 nan 0.000 0.475 345 L N 0.036 121.476 121.223 0.361 0.000 2.156 345 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 345 L C 1.951 178.882 176.870 0.101 0.000 1.095 345 L CA 1.533 56.536 54.840 0.271 0.000 0.770 345 L CB -0.869 41.308 42.059 0.197 0.000 0.914 345 L HN 0.225 nan 8.230 nan 0.000 0.439 346 N N -0.807 117.930 118.700 0.061 0.000 2.223 346 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 346 N C 1.663 177.167 175.510 -0.009 0.000 1.016 346 N CA 0.905 53.970 53.050 0.026 0.000 0.863 346 N CB 0.181 38.685 38.487 0.029 0.000 0.983 346 N HN 0.092 nan 8.380 nan 0.000 0.429 347 V N 0.402 120.282 119.914 -0.057 0.000 2.788 347 V HA 0.062 4.182 4.120 -0.000 0.000 0.241 347 V C 0.663 176.644 176.094 -0.188 0.000 1.083 347 V CA 0.389 62.631 62.300 -0.096 0.000 1.103 347 V CB 0.516 32.279 31.823 -0.099 0.000 0.800 347 V HN -0.044 nan 8.190 nan 0.000 0.476 348 V N 1.676 121.360 119.914 -0.384 0.000 2.614 348 V HA 0.240 4.360 4.120 -0.000 0.000 0.291 348 V C 0.074 176.071 176.094 -0.162 0.000 1.049 348 V CA -0.404 61.598 62.300 -0.497 0.000 1.038 348 V CB 1.084 32.318 31.823 -0.982 0.000 0.980 348 V HN 0.265 nan 8.190 nan 0.000 0.481 349 K N 4.732 125.089 120.400 -0.071 0.000 2.267 349 K HA 0.508 4.828 4.320 -0.000 0.000 0.282 349 K C -0.592 176.001 176.600 -0.011 0.000 1.078 349 K CA 0.001 56.275 56.287 -0.021 0.000 0.903 349 K CB 0.588 33.089 32.500 0.002 0.000 1.111 349 K HN 0.509 nan 8.250 nan 0.000 0.475 350 I N 6.046 126.568 120.570 -0.080 0.000 2.325 350 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 350 I C -1.818 174.142 176.117 -0.261 0.000 1.019 350 I CA -2.212 58.945 61.300 -0.239 0.000 1.302 350 I CB 0.968 38.845 38.000 -0.204 0.000 1.401 350 I HN 0.368 nan 8.210 nan 0.000 0.485 351 P HA 0.062 nan 4.420 nan 0.000 0.264 351 P C -2.010 175.165 177.300 -0.209 0.000 1.193 351 P CA -0.874 62.089 63.100 -0.228 0.000 0.763 351 P CB 0.050 31.603 31.700 -0.244 0.000 0.810 352 P HA -0.241 nan 4.420 nan 0.000 0.218 352 P C 1.306 178.530 177.300 -0.128 0.000 1.154 352 P CA 1.981 65.009 63.100 -0.121 0.000 0.872 352 P CB -0.587 31.062 31.700 -0.085 0.000 0.790 353 T N -4.037 110.440 114.554 -0.128 0.000 3.155 353 T HA -0.002 4.348 4.350 -0.000 0.000 0.264 353 T C 0.713 175.314 174.700 -0.165 0.000 1.160 353 T CA 0.536 62.558 62.100 -0.129 0.000 1.075 353 T CB -0.854 67.951 68.868 -0.106 0.000 0.921 353 T HN 0.027 nan 8.240 nan 0.000 0.533 354 I N 1.619 122.074 120.570 -0.193 0.000 2.389 354 I HA 0.399 4.569 4.170 -0.000 0.000 0.288 354 I C 0.274 176.316 176.117 -0.125 0.000 0.999 354 I CA -1.012 60.177 61.300 -0.185 0.000 1.129 354 I CB 1.722 39.539 38.000 -0.305 0.000 1.288 354 I HN -0.062 nan 8.210 nan 0.000 0.444 355 R N 4.622 125.066 120.500 -0.092 0.000 2.500 355 R HA 0.474 4.814 4.340 -0.000 0.000 0.275 355 R C -0.732 175.618 176.300 0.083 0.000 1.051 355 R CA -0.663 55.416 56.100 -0.034 0.000 1.088 355 R CB 1.308 31.555 30.300 -0.087 0.000 1.063 355 R HN 0.593 nan 8.270 nan 0.000 0.511 356 H N -0.156 118.851 119.070 -0.104 0.000 2.930 356 H HA 0.503 5.059 4.556 -0.000 0.000 0.371 356 H C -1.479 173.719 175.328 -0.216 0.000 1.169 356 H CA -1.133 54.768 56.048 -0.246 0.000 1.157 356 H CB 1.407 30.982 29.762 -0.312 0.000 1.789 356 H HN 0.389 nan 8.280 nan 0.000 0.547 357 K N 2.874 123.014 120.400 -0.433 0.000 2.427 357 K HA 0.464 4.784 4.320 -0.000 0.000 0.252 357 K C -0.626 175.729 176.600 -0.409 0.000 0.931 357 K CA -0.730 55.343 56.287 -0.357 0.000 0.793 357 K CB 2.555 34.955 32.500 -0.167 0.000 1.211 357 K HN 0.419 nan 8.250 nan 0.000 0.426 358 L N 1.734 122.736 121.223 -0.367 0.000 2.343 358 L HA 0.728 5.068 4.340 -0.000 0.000 0.275 358 L C 0.630 177.363 176.870 -0.228 0.000 1.056 358 L CA -0.417 54.224 54.840 -0.332 0.000 0.804 358 L CB 1.352 43.212 42.059 -0.331 0.000 1.203 358 L HN 0.930 nan 8.230 nan 0.000 0.440 359 G N 1.073 109.704 108.800 -0.283 0.000 2.500 359 G HA2 0.550 4.510 3.960 -0.000 0.000 0.299 359 G HA3 0.550 4.510 3.960 -0.000 0.000 0.299 359 G C -2.006 172.649 174.900 -0.408 0.000 1.242 359 G CA -0.417 44.576 45.100 -0.179 0.000 0.859 359 G HN 0.289 nan 8.290 nan 0.000 0.481 360 F N 0.197 120.158 119.950 0.019 0.000 2.626 360 F HA 0.791 5.318 4.527 -0.000 0.000 0.311 360 F C 0.349 176.176 175.800 0.043 0.000 1.088 360 F CA -0.814 57.204 58.000 0.031 0.000 0.949 360 F CB 2.585 41.600 39.000 0.025 0.000 1.322 360 F HN 0.653 nan 8.300 nan 0.000 0.461 361 M N -0.328 119.419 119.600 0.246 0.000 2.572 361 M HA 0.639 5.119 4.480 -0.000 0.000 0.299 361 M C -1.054 175.338 176.300 0.154 0.000 1.205 361 M CA -0.867 54.533 55.300 0.168 0.000 0.876 361 M CB 2.056 34.720 32.600 0.107 0.000 1.728 361 M HN 0.364 nan 8.290 nan 0.000 0.458 362 S N 2.512 118.284 115.700 0.121 0.000 2.596 362 S HA -0.002 4.468 4.470 -0.000 0.000 0.298 362 S C 0.895 175.565 174.600 0.116 0.000 1.255 362 S CA -0.229 58.040 58.200 0.115 0.000 1.083 362 S CB 0.403 63.678 63.200 0.126 0.000 0.837 362 S HN 0.893 nan 8.310 nan 0.000 0.499 363 M N 2.719 122.390 119.600 0.118 0.000 2.202 363 M HA -0.213 4.267 4.480 -0.000 0.000 0.262 363 M C 2.039 178.404 176.300 0.109 0.000 1.063 363 M CA 1.749 57.112 55.300 0.105 0.000 1.097 363 M CB -0.295 32.366 32.600 0.102 0.000 1.382 363 M HN 0.971 nan 8.290 nan 0.000 0.413 364 H N 0.474 119.560 119.070 0.025 0.000 2.426 364 H HA -0.169 4.387 4.556 -0.000 0.000 0.298 364 H C 1.498 176.831 175.328 0.009 0.000 1.107 364 H CA 2.075 58.133 56.048 0.015 0.000 1.298 364 H CB -0.376 29.393 29.762 0.012 0.000 1.377 364 H HN 0.481 nan 8.280 nan 0.000 0.519 365 L N -0.069 121.113 121.223 -0.069 0.000 2.291 365 L HA -0.016 4.324 4.340 -0.000 0.000 0.214 365 L C 1.029 177.826 176.870 -0.122 0.000 1.120 365 L CA 0.060 54.813 54.840 -0.144 0.000 0.799 365 L CB -0.261 41.769 42.059 -0.049 0.000 0.925 365 L HN 0.173 nan 8.230 nan 0.000 0.446 366 L N 0.000 121.182 121.223 -0.069 0.000 2.949 366 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 366 L CA 0.000 54.807 54.840 -0.054 0.000 0.813 366 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502