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 1f9e_1_F DATA FIRST_RESID 318 DATA SEQUENCE TRYIPDEADF LLGMATVNNC VSYRNPAEGT WYIQSLCQSL RERCRGDDIL DATA SEQUENCE TILTEVNYEV SNXNMGKQMP QPTXFTLRKK LVFPS 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 318 T HA 0.000 nan 4.350 nan 0.000 0.228 318 T C 0.000 174.747 174.700 0.078 0.000 1.109 318 T CA 0.000 62.139 62.100 0.064 0.000 1.349 318 T CB 0.000 68.918 68.868 0.084 0.000 0.612 319 R N 1.760 122.324 120.500 0.106 0.000 2.944 319 R HA 0.808 5.148 4.340 -0.000 0.000 0.233 319 R C -0.929 175.585 176.300 0.357 0.000 1.346 319 R CA -0.996 55.174 56.100 0.117 0.000 1.082 319 R CB 0.773 31.111 30.300 0.064 0.000 1.434 319 R HN 0.505 nan 8.270 nan 0.000 0.510 320 Y N 0.809 121.118 120.300 0.015 0.000 2.446 320 Y HA 0.536 5.086 4.550 -0.000 0.000 0.338 320 Y C 0.298 176.211 175.900 0.021 0.000 1.055 320 Y CA -1.682 56.429 58.100 0.018 0.000 1.101 320 Y CB 1.267 39.737 38.460 0.016 0.000 1.221 320 Y HN 0.438 nan 8.280 nan 0.000 0.460 321 I N 1.036 121.691 120.570 0.143 0.000 2.934 321 I HA 0.720 4.890 4.170 -0.000 0.000 0.306 321 I C -2.617 173.536 176.117 0.060 0.000 1.110 321 I CA -2.533 58.822 61.300 0.092 0.000 1.019 321 I CB 2.088 40.129 38.000 0.068 0.000 1.227 321 I HN 0.312 nan 8.210 nan 0.000 0.434 322 P HA 0.075 nan 4.420 nan 0.000 0.269 322 P C -0.064 177.265 177.300 0.048 0.000 1.209 322 P CA 0.123 63.252 63.100 0.048 0.000 0.776 322 P CB 0.962 32.691 31.700 0.049 0.000 0.876 323 D N 1.669 122.088 120.400 0.032 0.000 2.157 323 D HA -0.218 4.422 4.640 -0.000 0.000 0.191 323 D C 0.916 177.281 176.300 0.108 0.000 1.004 323 D CA 1.603 55.629 54.000 0.043 0.000 0.854 323 D CB 0.057 40.870 40.800 0.021 0.000 0.936 323 D HN 0.529 nan 8.370 nan 0.000 0.446 324 E N -0.295 119.961 120.200 0.093 0.000 2.368 324 E HA 0.318 4.668 4.350 -0.000 0.000 0.188 324 E C 0.324 177.079 176.600 0.258 0.000 1.061 324 E CA -0.370 56.107 56.400 0.128 0.000 0.933 324 E CB 0.550 30.217 29.700 -0.056 0.000 1.091 324 E HN 0.268 nan 8.360 nan 0.000 0.458 325 A N 1.638 124.592 122.820 0.224 0.000 2.292 325 A HA 0.047 4.367 4.320 -0.000 0.000 0.265 325 A C 0.376 178.119 177.584 0.265 0.000 1.133 325 A CA -0.244 51.917 52.037 0.206 0.000 0.807 325 A CB 0.164 19.235 19.000 0.119 0.000 1.102 325 A HN 0.387 nan 8.150 nan 0.000 0.502 326 D N -1.600 118.907 120.400 0.177 0.000 2.686 326 D HA -0.174 4.466 4.640 -0.000 0.000 0.235 326 D C -0.849 175.477 176.300 0.044 0.000 1.160 326 D CA 1.287 55.345 54.000 0.098 0.000 0.645 326 D CB -1.358 39.444 40.800 0.003 0.000 1.039 326 D HN 0.329 nan 8.370 nan 0.000 0.423 327 F N -0.209 119.797 119.950 0.093 0.000 2.507 327 F HA 0.602 5.129 4.527 -0.000 0.000 0.327 327 F C 0.244 176.126 175.800 0.136 0.000 1.068 327 F CA -1.141 56.916 58.000 0.094 0.000 0.965 327 F CB 1.649 40.694 39.000 0.075 0.000 1.192 327 F HN -0.058 nan 8.300 nan 0.000 0.476 328 L N 4.694 126.117 121.223 0.333 0.000 2.541 328 L HA 0.561 4.901 4.340 -0.000 0.000 0.266 328 L C -2.176 174.839 176.870 0.242 0.000 0.966 328 L CA -0.707 54.287 54.840 0.257 0.000 0.871 328 L CB 1.331 43.474 42.059 0.140 0.000 1.232 328 L HN 0.460 nan 8.230 nan 0.000 0.408 329 L N 4.676 126.038 121.223 0.231 0.000 2.305 329 L HA 0.925 5.265 4.340 -0.000 0.000 0.284 329 L C 0.042 177.010 176.870 0.163 0.000 1.013 329 L CA -0.097 54.852 54.840 0.182 0.000 0.819 329 L CB 1.615 43.756 42.059 0.136 0.000 1.227 329 L HN 0.736 nan 8.230 nan 0.000 0.417 330 G N 6.347 115.250 108.800 0.172 0.000 2.788 330 G HA2 0.458 4.418 3.960 -0.000 0.000 0.327 330 G HA3 0.458 4.418 3.960 -0.000 0.000 0.327 330 G C -0.307 174.673 174.900 0.133 0.000 1.249 330 G CA -0.609 44.613 45.100 0.204 0.000 1.063 330 G HN 0.435 nan 8.290 nan 0.000 0.497 331 M N 1.857 121.446 119.600 -0.019 0.000 2.250 331 M HA 0.300 4.780 4.480 -0.000 0.000 0.344 331 M C 1.367 177.347 176.300 -0.533 0.000 1.150 331 M CA -0.709 54.498 55.300 -0.155 0.000 1.147 331 M CB 1.500 34.038 32.600 -0.102 0.000 1.498 331 M HN 0.461 nan 8.290 nan 0.000 0.461 332 A N 1.867 124.324 122.820 -0.605 0.000 2.072 332 A HA 0.101 4.421 4.320 -0.000 0.000 0.216 332 A C 0.991 178.316 177.584 -0.431 0.000 1.156 332 A CA 1.085 52.568 52.037 -0.924 0.000 0.701 332 A CB 0.105 18.878 19.000 -0.379 0.000 0.816 332 A HN 0.768 nan 8.150 nan 0.000 0.458 333 T N -1.117 113.277 114.554 -0.267 0.000 2.894 333 T HA 0.469 4.819 4.350 -0.000 0.000 0.309 333 T C -0.264 174.368 174.700 -0.113 0.000 1.208 333 T CA -0.033 61.972 62.100 -0.160 0.000 1.016 333 T CB 1.025 69.801 68.868 -0.153 0.000 1.192 333 T HN 0.745 nan 8.240 nan 0.000 0.491 334 V N 2.885 122.754 119.914 -0.074 0.000 3.432 334 V HA 0.387 4.507 4.120 -0.000 0.000 0.304 334 V C 1.013 177.073 176.094 -0.056 0.000 1.107 334 V CA -0.733 61.536 62.300 -0.052 0.000 1.153 334 V CB 0.014 31.819 31.823 -0.031 0.000 1.072 334 V HN 1.022 nan 8.190 nan 0.000 0.485 335 N N 1.051 119.724 118.700 -0.045 0.000 2.453 335 N HA 0.053 4.793 4.740 -0.000 0.000 0.253 335 N C 0.532 176.015 175.510 -0.044 0.000 1.252 335 N CA 0.729 53.752 53.050 -0.045 0.000 0.917 335 N CB -0.004 38.461 38.487 -0.036 0.000 1.117 335 N HN 0.949 nan 8.380 nan 0.000 0.442 336 N N -0.911 117.760 118.700 -0.048 0.000 2.936 336 N HA -0.188 4.552 4.740 -0.000 0.000 0.236 336 N C -1.193 174.283 175.510 -0.057 0.000 0.930 336 N CA 0.956 53.978 53.050 -0.046 0.000 0.966 336 N CB -1.214 37.252 38.487 -0.034 0.000 1.090 336 N HN 0.332 nan 8.380 nan 0.000 0.592 337 C N -0.462 118.795 119.300 -0.073 0.000 2.668 337 C HA 0.828 5.288 4.460 -0.000 0.000 0.355 337 C C 0.909 175.809 174.990 -0.150 0.000 1.277 337 C CA -0.948 58.013 59.018 -0.095 0.000 1.787 337 C CB 1.246 28.940 27.740 -0.078 0.000 2.233 337 C HN 0.222 nan 8.230 nan 0.000 0.495 338 V N 0.880 120.663 119.914 -0.218 0.000 2.837 338 V HA 0.857 4.977 4.120 -0.000 0.000 0.310 338 V C -0.086 175.714 176.094 -0.491 0.000 1.059 338 V CA -0.102 61.989 62.300 -0.348 0.000 1.004 338 V CB 1.389 32.948 31.823 -0.439 0.000 1.045 338 V HN 1.027 nan 8.190 nan 0.000 0.465 339 S N 1.958 117.340 115.700 -0.531 0.000 2.566 339 S HA 0.788 5.258 4.470 -0.000 0.000 0.298 339 S C -1.234 172.896 174.600 -0.783 0.000 1.083 339 S CA -0.678 57.198 58.200 -0.541 0.000 0.978 339 S CB 1.364 64.403 63.200 -0.269 0.000 1.073 339 S HN 0.697 nan 8.310 nan 0.000 0.491 340 Y N 0.535 120.450 120.300 -0.643 0.000 2.387 340 Y HA 0.643 5.193 4.550 -0.000 0.000 0.336 340 Y C 0.658 176.262 175.900 -0.493 0.000 1.067 340 Y CA -0.775 56.848 58.100 -0.796 0.000 1.114 340 Y CB 1.398 38.823 38.460 -1.725 0.000 1.208 340 Y HN 0.690 nan 8.280 nan 0.000 0.458 341 R N 3.158 123.611 120.500 -0.079 0.000 2.476 341 R HA 0.281 4.621 4.340 -0.000 0.000 0.305 341 R C -1.419 174.940 176.300 0.098 0.000 0.965 341 R CA -0.552 55.565 56.100 0.029 0.000 0.867 341 R CB 0.986 31.291 30.300 0.008 0.000 1.176 341 R HN 0.810 nan 8.270 nan 0.000 0.447 342 N N 5.572 124.366 118.700 0.156 0.000 2.457 342 N HA 0.178 4.918 4.740 -0.000 0.000 0.250 342 N C -2.026 173.545 175.510 0.101 0.000 0.982 342 N CA -1.761 51.381 53.050 0.154 0.000 0.941 342 N CB 1.910 40.521 38.487 0.206 0.000 1.120 342 N HN 0.382 nan 8.380 nan 0.000 0.505 343 P HA -0.149 nan 4.420 nan 0.000 0.217 343 P C 0.605 177.936 177.300 0.052 0.000 1.148 343 P CA 1.292 64.425 63.100 0.055 0.000 0.834 343 P CB 0.330 32.057 31.700 0.046 0.000 0.783 344 A N -0.634 122.220 122.820 0.058 0.000 2.178 344 A HA -0.034 4.286 4.320 -0.000 0.000 0.211 344 A C 1.432 179.047 177.584 0.052 0.000 1.157 344 A CA 0.849 52.915 52.037 0.048 0.000 0.780 344 A CB -0.384 18.642 19.000 0.043 0.000 0.828 344 A HN 0.375 nan 8.150 nan 0.000 0.476 345 E N -2.254 117.988 120.200 0.070 0.000 2.744 345 E HA 0.435 4.785 4.350 -0.000 0.000 0.210 345 E C 0.588 177.240 176.600 0.086 0.000 0.950 345 E CA 0.001 56.443 56.400 0.069 0.000 1.282 345 E CB -0.190 29.549 29.700 0.064 0.000 1.123 345 E HN 0.868 nan 8.360 nan 0.000 0.544 346 G N 1.781 110.639 108.800 0.096 0.000 2.610 346 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.304 346 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.304 346 G C -0.023 174.971 174.900 0.156 0.000 1.309 346 G CA -0.473 44.688 45.100 0.103 0.000 0.906 346 G HN 0.461 nan 8.290 nan 0.000 0.521 347 T N -1.825 112.819 114.554 0.149 0.000 2.910 347 T HA 0.423 4.772 4.350 -0.000 0.000 0.293 347 T C 1.221 176.120 174.700 0.332 0.000 1.015 347 T CA 0.623 62.836 62.100 0.189 0.000 1.094 347 T CB 1.156 70.107 68.868 0.139 0.000 0.968 347 T HN 0.697 nan 8.240 nan 0.000 0.521 348 W N 0.442 121.837 121.300 0.158 0.000 2.338 348 W HA -0.057 4.603 4.660 -0.000 0.000 0.304 348 W C 2.148 178.774 176.519 0.178 0.000 1.212 348 W CA 0.453 57.891 57.345 0.155 0.000 1.264 348 W CB -1.542 28.031 29.460 0.189 0.000 1.142 348 W HN 0.895 nan 8.180 nan 0.000 0.512 349 Y N 0.843 121.322 120.300 0.299 0.000 2.070 349 Y HA -0.252 4.298 4.550 -0.000 0.000 0.279 349 Y C 2.396 178.378 175.900 0.136 0.000 1.134 349 Y CA 1.718 59.930 58.100 0.186 0.000 1.113 349 Y CB -1.045 37.489 38.460 0.124 0.000 0.981 349 Y HN -0.271 nan 8.280 nan 0.000 0.487 350 I N 0.447 121.004 120.570 -0.021 0.000 2.118 350 I HA -0.343 3.827 4.170 -0.000 0.000 0.241 350 I C 2.352 178.420 176.117 -0.081 0.000 1.070 350 I CA 1.522 62.738 61.300 -0.139 0.000 1.327 350 I CB -1.567 36.427 38.000 -0.011 0.000 1.034 350 I HN 0.354 nan 8.210 nan 0.000 0.405 351 Q N 0.269 120.082 119.800 0.022 0.000 2.045 351 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 351 Q C 2.489 178.491 176.000 0.003 0.000 0.991 351 Q CA 2.141 57.961 55.803 0.029 0.000 0.851 351 Q CB -0.880 27.905 28.738 0.077 0.000 0.911 351 Q HN 0.462 nan 8.270 nan 0.000 0.418 352 S N 0.322 116.035 115.700 0.023 0.000 2.370 352 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 352 S C 1.879 176.454 174.600 -0.042 0.000 1.033 352 S CA 1.107 59.315 58.200 0.013 0.000 1.011 352 S CB -0.275 62.972 63.200 0.079 0.000 0.852 352 S HN 0.299 nan 8.310 nan 0.000 0.457 353 L N 1.755 122.894 121.223 -0.141 0.000 1.990 353 L HA -0.106 4.234 4.340 -0.000 0.000 0.213 353 L C 2.523 179.342 176.870 -0.084 0.000 1.072 353 L CA 2.154 56.886 54.840 -0.181 0.000 0.755 353 L CB -1.469 40.360 42.059 -0.382 0.000 0.889 353 L HN 0.481 nan 8.230 nan 0.000 0.432 354 C N -0.525 118.731 119.300 -0.072 0.000 2.432 354 C HA -0.173 4.287 4.460 -0.000 0.000 0.277 354 C C 2.676 177.654 174.990 -0.020 0.000 1.249 354 C CA 0.957 59.954 59.018 -0.035 0.000 1.725 354 C CB -0.977 26.746 27.740 -0.029 0.000 2.028 354 C HN 0.637 nan 8.230 nan 0.000 0.477 355 Q N 0.318 120.107 119.800 -0.020 0.000 2.014 355 Q HA -0.252 4.088 4.340 -0.000 0.000 0.207 355 Q C 2.479 178.470 176.000 -0.015 0.000 0.993 355 Q CA 2.156 57.950 55.803 -0.015 0.000 0.850 355 Q CB -0.545 28.185 28.738 -0.014 0.000 0.916 355 Q HN 0.677 nan 8.270 nan 0.000 0.417 356 S N 0.351 116.041 115.700 -0.017 0.000 2.370 356 S HA -0.145 4.325 4.470 -0.000 0.000 0.226 356 S C 1.950 176.546 174.600 -0.007 0.000 1.033 356 S CA 0.950 59.141 58.200 -0.015 0.000 1.011 356 S CB -0.263 62.930 63.200 -0.012 0.000 0.852 356 S HN 0.277 nan 8.310 nan 0.000 0.457 357 L N 0.716 121.940 121.223 0.001 0.000 1.989 357 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 357 L C 2.959 179.844 176.870 0.026 0.000 1.071 357 L CA 1.686 56.543 54.840 0.028 0.000 0.749 357 L CB -0.428 41.657 42.059 0.044 0.000 0.890 357 L HN 0.293 nan 8.230 nan 0.000 0.431 358 R N -0.104 120.402 120.500 0.011 0.000 2.105 358 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 358 R C 2.066 178.367 176.300 0.003 0.000 1.135 358 R CA 1.838 57.942 56.100 0.007 0.000 0.967 358 R CB -0.163 30.136 30.300 -0.002 0.000 0.861 358 R HN 0.607 nan 8.270 nan 0.000 0.442 359 E N -0.689 119.508 120.200 -0.004 0.000 2.400 359 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 359 E C 1.693 178.288 176.600 -0.009 0.000 1.012 359 E CA -0.007 56.387 56.400 -0.009 0.000 0.875 359 E CB 0.214 29.904 29.700 -0.017 0.000 0.859 359 E HN 0.081 nan 8.360 nan 0.000 0.498 360 R N 0.823 121.319 120.500 -0.006 0.000 2.062 360 R HA 0.127 4.467 4.340 -0.000 0.000 0.218 360 R C 1.722 178.021 176.300 -0.002 0.000 1.161 360 R CA 0.758 56.851 56.100 -0.010 0.000 0.994 360 R CB -0.896 29.394 30.300 -0.017 0.000 0.888 360 R HN 0.181 nan 8.270 nan 0.000 0.442 361 C N 2.511 121.822 119.300 0.018 0.000 2.448 361 C HA -0.029 4.431 4.460 -0.000 0.000 0.328 361 C C 1.262 176.270 174.990 0.030 0.000 1.544 361 C CA 0.124 59.166 59.018 0.040 0.000 1.510 361 C CB -2.501 25.300 27.740 0.103 0.000 1.454 361 C HN 0.456 nan 8.230 nan 0.000 0.624 362 R N -0.134 120.366 120.500 -0.001 0.000 3.832 362 R HA -0.301 4.038 4.340 -0.000 0.000 0.247 362 R C 1.569 177.864 176.300 -0.009 0.000 1.252 362 R CA 1.145 57.241 56.100 -0.007 0.000 0.896 362 R CB -1.397 28.896 30.300 -0.012 0.000 1.167 362 R HN 0.857 nan 8.270 nan 0.000 0.567 363 G N -0.256 108.540 108.800 -0.007 0.000 2.136 363 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.242 363 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.242 363 G C -0.326 174.555 174.900 -0.032 0.000 0.989 363 G CA 0.125 45.217 45.100 -0.013 0.000 0.682 363 G HN 0.387 nan 8.290 nan 0.000 0.522 364 D N 1.152 121.530 120.400 -0.037 0.000 2.372 364 D HA 0.293 4.933 4.640 -0.000 0.000 0.243 364 D C 0.655 176.899 176.300 -0.093 0.000 1.121 364 D CA 0.110 54.078 54.000 -0.055 0.000 0.898 364 D CB 0.997 41.769 40.800 -0.046 0.000 1.202 364 D HN 0.484 nan 8.370 nan 0.000 0.428 365 D N 2.009 122.344 120.400 -0.109 0.000 2.344 365 D HA -0.076 4.564 4.640 -0.000 0.000 0.244 365 D C 1.193 177.376 176.300 -0.196 0.000 1.134 365 D CA -0.622 53.279 54.000 -0.165 0.000 0.930 365 D CB 1.241 41.956 40.800 -0.142 0.000 1.175 365 D HN 0.115 nan 8.370 nan 0.000 0.437 366 I N 2.092 122.490 120.570 -0.287 0.000 2.286 366 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 366 I C 2.139 178.144 176.117 -0.187 0.000 1.115 366 I CA 0.861 61.999 61.300 -0.270 0.000 1.392 366 I CB -0.365 37.412 38.000 -0.371 0.000 1.065 366 I HN 0.554 nan 8.210 nan 0.000 0.418 367 L N -0.241 120.846 121.223 -0.227 0.000 2.017 367 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 367 L C 2.451 179.258 176.870 -0.105 0.000 1.073 367 L CA 1.688 56.400 54.840 -0.213 0.000 0.745 367 L CB -1.032 40.831 42.059 -0.328 0.000 0.894 367 L HN 0.185 nan 8.230 nan 0.000 0.432 368 T N 0.455 114.951 114.554 -0.096 0.000 2.635 368 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 368 T C 1.885 176.565 174.700 -0.032 0.000 1.040 368 T CA 1.735 63.804 62.100 -0.051 0.000 1.156 368 T CB -0.300 68.535 68.868 -0.054 0.000 0.863 368 T HN 0.193 nan 8.240 nan 0.000 0.430 369 I N 0.681 121.222 120.570 -0.049 0.000 2.151 369 I HA -0.191 3.979 4.170 -0.000 0.000 0.243 369 I C 2.378 178.499 176.117 0.007 0.000 1.080 369 I CA 1.372 62.656 61.300 -0.027 0.000 1.339 369 I CB -0.503 37.472 38.000 -0.041 0.000 1.039 369 I HN 0.195 nan 8.210 nan 0.000 0.409 370 L N 0.029 121.257 121.223 0.008 0.000 2.131 370 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 370 L C 2.642 179.567 176.870 0.092 0.000 1.092 370 L CA 1.489 56.368 54.840 0.066 0.000 0.759 370 L CB -0.734 41.360 42.059 0.059 0.000 0.903 370 L HN 0.303 nan 8.230 nan 0.000 0.435 371 T N -1.116 113.475 114.554 0.062 0.000 2.708 371 T HA -0.258 4.092 4.350 -0.000 0.000 0.266 371 T C 1.757 176.529 174.700 0.119 0.000 1.037 371 T CA 1.539 63.692 62.100 0.087 0.000 1.146 371 T CB -0.114 68.794 68.868 0.066 0.000 0.865 371 T HN 0.373 nan 8.240 nan 0.000 0.435 372 E N 0.430 120.679 120.200 0.082 0.000 2.118 372 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 372 E C 2.135 178.803 176.600 0.113 0.000 0.992 372 E CA 0.929 57.371 56.400 0.070 0.000 0.804 372 E CB -0.056 29.644 29.700 -0.001 0.000 0.741 372 E HN 0.284 nan 8.360 nan 0.000 0.458 373 V N 1.692 121.676 119.914 0.117 0.000 2.343 373 V HA -0.262 3.857 4.120 -0.000 0.000 0.247 373 V C 2.095 178.316 176.094 0.212 0.000 1.051 373 V CA 1.810 64.204 62.300 0.157 0.000 1.036 373 V CB -0.706 31.227 31.823 0.183 0.000 0.654 373 V HN 0.315 nan 8.190 nan 0.000 0.451 374 N N -0.479 118.342 118.700 0.200 0.000 2.069 374 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 374 N C 1.747 177.372 175.510 0.192 0.000 1.031 374 N CA 1.897 55.055 53.050 0.180 0.000 0.852 374 N CB -0.550 38.019 38.487 0.137 0.000 1.018 374 N HN 0.604 nan 8.380 nan 0.000 0.423 375 Y N 2.475 122.812 120.300 0.061 0.000 2.014 375 Y HA -0.222 4.328 4.550 -0.000 0.000 0.270 375 Y C 2.241 178.163 175.900 0.036 0.000 1.145 375 Y CA 1.695 59.820 58.100 0.041 0.000 1.106 375 Y CB -0.571 37.905 38.460 0.027 0.000 0.968 375 Y HN 0.016 nan 8.280 nan 0.000 0.484 376 E N -0.185 120.268 120.200 0.423 0.000 2.065 376 E HA -0.203 4.147 4.350 -0.000 0.000 0.201 376 E C 2.348 179.036 176.600 0.147 0.000 1.016 376 E CA 1.955 58.500 56.400 0.241 0.000 0.818 376 E CB -0.924 28.843 29.700 0.112 0.000 0.749 376 E HN 0.440 nan 8.360 nan 0.000 0.453 377 V N 1.281 121.300 119.914 0.176 0.000 2.913 377 V HA -0.154 3.966 4.120 -0.000 0.000 0.260 377 V C 2.281 178.474 176.094 0.164 0.000 1.098 377 V CA 1.434 63.853 62.300 0.199 0.000 1.121 377 V CB -0.413 31.607 31.823 0.327 0.000 0.714 377 V HN 0.131 nan 8.190 nan 0.000 0.487 378 S N -0.123 115.647 115.700 0.117 0.000 2.387 378 S HA -0.023 4.446 4.470 -0.000 0.000 0.226 378 S C 1.020 175.627 174.600 0.011 0.000 1.026 378 S CA 0.499 58.736 58.200 0.061 0.000 0.972 378 S CB -0.230 62.961 63.200 -0.016 0.000 0.814 378 S HN 0.647 nan 8.310 nan 0.000 0.477 382 M N -0.731 118.895 119.600 0.042 0.000 2.176 382 M HA -0.166 4.314 4.480 -0.000 0.000 0.186 382 M C -0.175 176.169 176.300 0.073 0.000 0.619 382 M CA 1.438 56.766 55.300 0.047 0.000 0.438 382 M CB -2.194 30.428 32.600 0.036 0.000 1.020 382 M HN 0.217 nan 8.290 nan 0.000 0.920 383 G N 1.414 110.277 108.800 0.104 0.000 2.568 383 G HA2 0.861 4.821 3.960 -0.000 0.000 0.313 383 G HA3 0.861 4.821 3.960 -0.000 0.000 0.313 383 G C -0.896 174.143 174.900 0.232 0.000 1.227 383 G CA -1.028 44.175 45.100 0.173 0.000 0.979 383 G HN 0.516 nan 8.290 nan 0.000 0.486 384 K N -0.890 119.685 120.400 0.291 0.000 2.430 384 K HA 0.532 4.851 4.320 -0.000 0.000 0.268 384 K C -1.195 175.646 176.600 0.402 0.000 1.043 384 K CA -0.820 55.690 56.287 0.372 0.000 0.899 384 K CB 2.533 35.165 32.500 0.221 0.000 1.472 384 K HN 0.501 nan 8.250 nan 0.000 0.451 385 Q N 1.377 121.439 119.800 0.436 0.000 2.305 385 Q HA 0.473 4.813 4.340 -0.000 0.000 0.271 385 Q C -1.836 174.287 176.000 0.205 0.000 1.046 385 Q CA -0.751 55.223 55.803 0.286 0.000 0.798 385 Q CB 1.827 30.784 28.738 0.366 0.000 1.286 385 Q HN 0.469 nan 8.270 nan 0.000 0.435 386 M N 5.828 125.484 119.600 0.093 0.000 2.018 386 M HA 0.502 4.982 4.480 -0.000 0.000 0.311 386 M C -2.643 173.658 176.300 0.002 0.000 0.928 386 M CA -2.021 53.315 55.300 0.060 0.000 0.911 386 M CB 1.661 34.284 32.600 0.038 0.000 1.447 386 M HN 0.320 nan 8.290 nan 0.000 0.407 387 P HA 0.180 nan 4.420 nan 0.000 0.272 387 P C -1.626 175.644 177.300 -0.049 0.000 1.223 387 P CA -0.205 62.831 63.100 -0.107 0.000 0.784 387 P CB 0.535 32.216 31.700 -0.032 0.000 0.923 388 Q N 2.756 122.508 119.800 -0.080 0.000 2.878 388 Q HA 0.274 4.614 4.340 -0.000 0.000 0.232 388 Q C -2.688 173.328 176.000 0.026 0.000 0.893 388 Q CA -1.866 53.931 55.803 -0.010 0.000 0.742 388 Q CB 1.317 30.043 28.738 -0.020 0.000 1.354 388 Q HN 0.299 nan 8.270 nan 0.000 0.466 389 P HA 0.262 nan 4.420 nan 0.000 0.274 389 P C -0.670 176.738 177.300 0.181 0.000 1.231 389 P CA 0.017 63.203 63.100 0.142 0.000 0.790 389 P CB 1.819 33.619 31.700 0.167 0.000 0.951 393 T N -0.383 114.353 114.554 0.303 0.000 3.200 393 T HA 0.403 4.752 4.350 -0.000 0.000 0.284 393 T C 0.160 175.028 174.700 0.279 0.000 1.009 393 T CA -0.213 62.000 62.100 0.188 0.000 0.907 393 T CB -0.370 68.596 68.868 0.164 0.000 1.120 393 T HN 0.651 nan 8.240 nan 0.000 0.534 394 L N 1.726 123.205 121.223 0.427 0.000 2.559 394 L HA 0.238 4.578 4.340 -0.000 0.000 0.282 394 L C 1.495 178.499 176.870 0.223 0.000 1.232 394 L CA 0.068 55.067 54.840 0.264 0.000 0.885 394 L CB 0.386 42.537 42.059 0.153 0.000 1.131 394 L HN 0.222 nan 8.230 nan 0.000 0.498 395 R N 1.934 122.511 120.500 0.129 0.000 2.397 395 R HA 0.237 4.577 4.340 -0.000 0.000 0.241 395 R C -0.210 176.132 176.300 0.069 0.000 0.914 395 R CA 0.049 56.211 56.100 0.102 0.000 1.071 395 R CB 0.503 30.850 30.300 0.079 0.000 1.116 395 R HN 0.580 nan 8.270 nan 0.000 0.524 396 K N 0.161 120.590 120.400 0.047 0.000 2.469 396 K HA 0.357 4.677 4.320 -0.000 0.000 0.268 396 K C -0.912 175.675 176.600 -0.023 0.000 1.027 396 K CA -0.963 55.332 56.287 0.014 0.000 0.893 396 K CB 1.973 34.477 32.500 0.006 0.000 1.460 396 K HN -0.212 nan 8.250 nan 0.000 0.449 397 K N 1.611 121.985 120.400 -0.043 0.000 2.322 397 K HA 0.171 4.491 4.320 -0.000 0.000 0.283 397 K C -0.660 175.871 176.600 -0.116 0.000 1.042 397 K CA -0.502 55.731 56.287 -0.089 0.000 0.958 397 K CB 0.521 32.975 32.500 -0.075 0.000 0.984 397 K HN 0.252 nan 8.250 nan 0.000 0.473 398 L N 5.251 126.362 121.223 -0.186 0.000 2.255 398 L HA 0.288 4.628 4.340 -0.000 0.000 0.289 398 L C -0.891 175.744 176.870 -0.392 0.000 1.046 398 L CA -0.318 54.370 54.840 -0.253 0.000 0.816 398 L CB 1.198 43.082 42.059 -0.291 0.000 1.197 398 L HN 0.335 nan 8.230 nan 0.000 0.427 399 V N 6.171 125.905 119.914 -0.300 0.000 2.680 399 V HA 0.574 4.694 4.120 -0.000 0.000 0.309 399 V C -1.124 174.893 176.094 -0.128 0.000 1.052 399 V CA -0.475 61.656 62.300 -0.282 0.000 0.908 399 V CB 1.875 33.629 31.823 -0.116 0.000 1.001 399 V HN 0.550 nan 8.190 nan 0.000 0.431 400 F N 7.347 127.282 119.950 -0.025 0.000 2.319 400 F HA 0.495 5.022 4.527 -0.000 0.000 0.356 400 F C -1.757 174.031 175.800 -0.020 0.000 1.100 400 F CA -3.337 54.649 58.000 -0.023 0.000 1.220 400 F CB 0.159 39.144 39.000 -0.024 0.000 1.506 400 F HN 0.392 nan 8.300 nan 0.000 0.512 401 P HA 0.045 nan 4.420 nan 0.000 0.267 401 P C 0.030 177.370 177.300 0.066 0.000 1.200 401 P CA 0.242 63.392 63.100 0.083 0.000 0.772 401 P CB 1.705 33.439 31.700 0.057 0.000 0.855 402 S N 0.000 115.725 115.700 0.041 0.000 2.498 402 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 402 S CA 0.000 58.214 58.200 0.023 0.000 1.107 402 S CB 0.000 63.213 63.200 0.022 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517