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 2h4w_1_B DATA FIRST_RESID 317 DATA SEQUENCE AIKKAHIEKD FIAFCSSTPD NVSWRHPTMG SVFIGRLIEH MQEYACSCDV DATA SEQUENCE EEIFRKVRFS FEQPDGRAQM PTTDRVTLTR CFYLFPGH 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 317 A HA 0.000 nan 4.320 nan 0.000 0.244 317 A C 0.000 177.581 177.584 -0.005 0.000 1.274 317 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 317 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 318 I N -1.029 119.538 120.570 -0.006 0.000 2.577 318 I HA 0.888 5.057 4.170 -0.001 0.000 0.305 318 I C -0.248 175.862 176.117 -0.011 0.000 0.986 318 I CA -0.755 60.541 61.300 -0.008 0.000 1.189 318 I CB 1.709 39.704 38.000 -0.008 0.000 1.355 318 I HN 0.636 nan 8.210 nan 0.000 0.476 319 K N 3.029 123.421 120.400 -0.014 0.000 2.477 319 K HA 0.513 4.832 4.320 -0.001 0.000 0.255 319 K C -1.209 175.374 176.600 -0.028 0.000 0.952 319 K CA -0.830 55.445 56.287 -0.020 0.000 0.826 319 K CB 2.193 34.683 32.500 -0.017 0.000 1.331 319 K HN 0.564 nan 8.250 nan 0.000 0.437 320 K N 1.136 121.510 120.400 -0.043 0.000 2.174 320 K HA 0.589 4.908 4.320 -0.001 0.000 0.275 320 K C -1.060 175.488 176.600 -0.087 0.000 1.015 320 K CA -0.554 55.694 56.287 -0.066 0.000 0.933 320 K CB 1.631 34.079 32.500 -0.086 0.000 1.025 320 K HN 0.578 nan 8.250 nan 0.000 0.463 321 A N 2.462 125.231 122.820 -0.085 0.000 2.435 321 A HA 0.363 4.683 4.320 -0.001 0.000 0.304 321 A C -1.038 176.493 177.584 -0.087 0.000 1.064 321 A CA -0.855 51.135 52.037 -0.079 0.000 0.727 321 A CB 0.643 19.638 19.000 -0.008 0.000 1.284 321 A HN 0.724 nan 8.150 nan 0.000 0.415 322 H N 1.676 120.757 119.070 0.019 0.000 2.928 322 H HA 0.041 4.597 4.556 -0.001 0.000 0.338 322 H C 1.188 176.540 175.328 0.041 0.000 1.047 322 H CA 1.049 57.114 56.048 0.029 0.000 1.435 322 H CB 1.267 31.049 29.762 0.033 0.000 1.428 322 H HN 0.697 nan 8.280 nan 0.000 0.590 323 I N 1.450 122.115 120.570 0.157 0.000 2.353 323 I HA -0.114 4.056 4.170 -0.001 0.000 0.248 323 I C 0.697 176.912 176.117 0.163 0.000 1.119 323 I CA 1.181 62.553 61.300 0.120 0.000 1.417 323 I CB 0.307 38.355 38.000 0.080 0.000 1.078 323 I HN 0.562 nan 8.210 nan 0.000 0.421 324 E N 1.636 121.944 120.200 0.181 0.000 2.220 324 E HA 0.362 4.712 4.350 -0.001 0.000 0.256 324 E C -0.934 175.797 176.600 0.219 0.000 0.881 324 E CA -0.643 55.899 56.400 0.236 0.000 0.766 324 E CB 0.867 30.634 29.700 0.110 0.000 1.187 324 E HN 0.074 nan 8.360 nan 0.000 0.419 325 K N 3.280 123.837 120.400 0.261 0.000 2.568 325 K HA 0.184 4.504 4.320 -0.001 0.000 0.273 325 K C -1.228 175.384 176.600 0.019 0.000 0.951 325 K CA -0.409 55.945 56.287 0.113 0.000 0.854 325 K CB 1.171 33.696 32.500 0.042 0.000 1.424 325 K HN 0.553 nan 8.250 nan 0.000 0.427 326 D N 1.035 121.420 120.400 -0.024 0.000 2.907 326 D HA -0.205 4.434 4.640 -0.001 0.000 0.226 326 D C -0.720 175.456 176.300 -0.208 0.000 1.141 326 D CA 1.085 55.005 54.000 -0.133 0.000 0.779 326 D CB -1.331 39.347 40.800 -0.204 0.000 1.095 326 D HN 0.166 nan 8.370 nan 0.000 0.430 327 F N 0.323 120.259 119.950 -0.022 0.000 2.425 327 F HA 0.666 5.192 4.527 -0.000 0.000 0.331 327 F C 0.648 176.467 175.800 0.031 0.000 1.085 327 F CA -0.821 57.183 58.000 0.007 0.000 1.028 327 F CB 1.632 40.641 39.000 0.015 0.000 1.177 327 F HN -0.050 nan 8.300 nan 0.000 0.487 328 I N 2.096 122.846 120.570 0.300 0.000 2.610 328 I HA 0.690 4.859 4.170 -0.001 0.000 0.289 328 I C -1.492 174.806 176.117 0.302 0.000 1.163 328 I CA -0.381 61.076 61.300 0.262 0.000 1.044 328 I CB 1.266 39.406 38.000 0.233 0.000 1.251 328 I HN 0.629 nan 8.210 nan 0.000 0.424 329 A N 6.612 129.576 122.820 0.240 0.000 2.324 329 A HA 0.777 5.096 4.320 -0.001 0.000 0.330 329 A C -1.551 176.190 177.584 0.263 0.000 1.165 329 A CA -0.337 51.830 52.037 0.217 0.000 0.813 329 A CB 0.998 20.070 19.000 0.119 0.000 1.197 329 A HN 0.587 nan 8.150 nan 0.000 0.484 330 F N 2.405 122.350 119.950 -0.008 0.000 2.553 330 F HA 0.508 5.035 4.527 -0.001 0.000 0.335 330 F C -0.585 175.122 175.800 -0.155 0.000 1.148 330 F CA -1.579 56.341 58.000 -0.133 0.000 0.963 330 F CB 1.013 39.734 39.000 -0.464 0.000 1.217 330 F HN 0.608 nan 8.300 nan 0.000 0.441 331 C N 3.027 122.172 119.300 -0.258 0.000 2.365 331 C HA 0.396 4.856 4.460 -0.001 0.000 0.349 331 C C 1.784 176.088 174.990 -1.143 0.000 1.191 331 C CA -0.058 58.634 59.018 -0.542 0.000 2.114 331 C CB 1.421 28.981 27.740 -0.300 0.000 2.367 331 C HN 0.886 nan 8.230 nan 0.000 0.530 332 S N 1.054 115.975 115.700 -1.299 0.000 2.447 332 S HA -0.008 4.461 4.470 -0.001 0.000 0.233 332 S C 0.597 174.653 174.600 -0.905 0.000 1.006 332 S CA 0.819 58.049 58.200 -1.616 0.000 0.957 332 S CB -0.373 62.252 63.200 -0.959 0.000 0.773 332 S HN 1.008 nan 8.310 nan 0.000 0.507 333 S N 0.263 115.606 115.700 -0.595 0.000 2.688 333 S HA 0.627 5.097 4.470 -0.001 0.000 0.275 333 S C -0.508 173.929 174.600 -0.271 0.000 1.175 333 S CA -0.596 57.373 58.200 -0.385 0.000 0.818 333 S CB 0.996 64.018 63.200 -0.297 0.000 1.157 333 S HN 0.408 nan 8.310 nan 0.000 0.482 334 T N -0.684 113.760 114.554 -0.183 0.000 2.899 334 T HA 0.662 5.012 4.350 -0.001 0.000 0.284 334 T C -2.958 171.674 174.700 -0.113 0.000 1.004 334 T CA -1.808 60.217 62.100 -0.124 0.000 1.043 334 T CB -0.046 68.774 68.868 -0.080 0.000 1.013 334 T HN 0.427 nan 8.240 nan 0.000 0.518 335 P HA 0.128 nan 4.420 nan 0.000 0.264 335 P C 0.208 177.463 177.300 -0.074 0.000 1.179 335 P CA 0.653 63.706 63.100 -0.080 0.000 0.763 335 P CB 0.101 31.765 31.700 -0.060 0.000 0.806 336 D N -0.739 119.615 120.400 -0.078 0.000 2.603 336 D HA -0.150 4.490 4.640 -0.001 0.000 0.180 336 D C -0.318 175.931 176.300 -0.085 0.000 0.972 336 D CA 1.210 55.167 54.000 -0.071 0.000 1.022 336 D CB -1.588 39.180 40.800 -0.052 0.000 1.079 336 D HN 0.539 nan 8.370 nan 0.000 0.455 337 N N -0.061 118.576 118.700 -0.105 0.000 2.384 337 N HA 0.488 5.227 4.740 -0.001 0.000 0.301 337 N C 0.003 175.405 175.510 -0.181 0.000 1.133 337 N CA -0.752 52.227 53.050 -0.118 0.000 0.853 337 N CB 2.553 40.984 38.487 -0.093 0.000 1.241 337 N HN -0.020 nan 8.380 nan 0.000 0.502 338 V N -0.711 119.067 119.914 -0.227 0.000 2.924 338 V HA 0.460 4.579 4.120 -0.001 0.000 0.305 338 V C 0.042 175.877 176.094 -0.432 0.000 1.073 338 V CA -0.160 61.905 62.300 -0.391 0.000 1.098 338 V CB 1.172 32.624 31.823 -0.618 0.000 1.000 338 V HN 0.550 nan 8.190 nan 0.000 0.484 339 S N 2.269 117.683 115.700 -0.475 0.000 2.503 339 S HA 0.651 5.121 4.470 -0.001 0.000 0.301 339 S C -1.075 173.276 174.600 -0.415 0.000 1.087 339 S CA -0.399 57.583 58.200 -0.363 0.000 1.042 339 S CB 1.281 64.325 63.200 -0.260 0.000 1.043 339 S HN 0.786 nan 8.310 nan 0.000 0.489 340 W N 1.828 123.129 121.300 0.002 0.000 2.512 340 W HA 0.677 5.336 4.660 -0.000 0.000 0.335 340 W C 0.546 177.104 176.519 0.065 0.000 1.088 340 W CA -0.739 56.628 57.345 0.037 0.000 1.236 340 W CB 0.768 30.267 29.460 0.064 0.000 1.307 340 W HN 0.395 nan 8.180 nan 0.000 0.567 341 R N 2.510 123.196 120.500 0.310 0.000 2.510 341 R HA 0.152 4.491 4.340 -0.001 0.000 0.294 341 R C -1.022 175.409 176.300 0.217 0.000 1.056 341 R CA -0.716 55.515 56.100 0.218 0.000 0.918 341 R CB 0.929 31.302 30.300 0.122 0.000 1.187 341 R HN 0.609 nan 8.270 nan 0.000 0.437 342 H N 6.380 125.529 119.070 0.132 0.000 2.767 342 H HA 0.131 4.686 4.556 -0.001 0.000 0.316 342 H C -1.589 173.781 175.328 0.070 0.000 1.059 342 H CA -1.445 54.659 56.048 0.093 0.000 1.461 342 H CB 1.830 31.633 29.762 0.068 0.000 1.475 342 H HN 0.484 nan 8.280 nan 0.000 0.531 343 P HA -0.127 nan 4.420 nan 0.000 0.219 343 P C 0.972 178.367 177.300 0.159 0.000 1.146 343 P CA 1.558 64.703 63.100 0.075 0.000 0.808 343 P CB 0.346 32.037 31.700 -0.014 0.000 0.779 344 T N -6.120 108.630 114.554 0.325 0.000 2.964 344 T HA 0.216 4.565 4.350 -0.001 0.000 0.249 344 T C 1.628 176.401 174.700 0.123 0.000 1.000 344 T CA -0.033 62.185 62.100 0.197 0.000 0.992 344 T CB -0.314 68.652 68.868 0.164 0.000 1.087 344 T HN -0.159 nan 8.240 nan 0.000 0.489 345 M N 1.461 121.131 119.600 0.117 0.000 2.509 345 M HA 0.363 4.842 4.480 -0.001 0.000 0.250 345 M C 1.446 177.767 176.300 0.036 0.000 1.132 345 M CA 0.707 55.966 55.300 -0.068 0.000 1.080 345 M CB -0.734 31.628 32.600 -0.397 0.000 1.408 345 M HN 0.626 nan 8.290 nan 0.000 0.484 346 G N 0.413 109.287 108.800 0.123 0.000 2.685 346 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.387 346 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.387 346 G C -0.628 174.360 174.900 0.146 0.000 1.324 346 G CA -0.667 44.500 45.100 0.112 0.000 0.878 346 G HN 0.288 nan 8.290 nan 0.000 0.527 347 S N -0.636 115.141 115.700 0.129 0.000 2.516 347 S HA 0.283 4.753 4.470 -0.001 0.000 0.282 347 S C 1.608 176.320 174.600 0.187 0.000 1.286 347 S CA 0.250 58.548 58.200 0.163 0.000 1.066 347 S CB 1.571 64.857 63.200 0.145 0.000 0.884 347 S HN 1.780 nan 8.310 nan 0.000 0.491 348 V N 4.940 125.008 119.914 0.257 0.000 2.343 348 V HA -0.152 3.967 4.120 -0.001 0.000 0.247 348 V C 1.613 177.933 176.094 0.378 0.000 1.051 348 V CA 2.028 64.503 62.300 0.291 0.000 1.036 348 V CB -0.687 31.351 31.823 0.357 0.000 0.654 348 V HN 0.904 nan 8.190 nan 0.000 0.451 349 F N 0.568 120.665 119.950 0.244 0.000 2.102 349 F HA -0.158 4.369 4.527 -0.001 0.000 0.298 349 F C 2.087 177.931 175.800 0.072 0.000 1.105 349 F CA 2.187 60.270 58.000 0.137 0.000 1.239 349 F CB -0.355 38.552 39.000 -0.155 0.000 0.991 349 F HN 0.145 nan 8.300 nan 0.000 0.474 350 I N 0.924 121.439 120.570 -0.093 0.000 2.179 350 I HA -0.205 3.965 4.170 -0.001 0.000 0.242 350 I C 2.829 178.880 176.117 -0.111 0.000 1.088 350 I CA 1.603 62.789 61.300 -0.190 0.000 1.357 350 I CB -2.236 35.757 38.000 -0.013 0.000 1.051 350 I HN 0.328 nan 8.210 nan 0.000 0.409 351 G N 0.374 109.171 108.800 -0.005 0.000 2.418 351 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.217 351 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.217 351 G C 1.895 176.815 174.900 0.033 0.000 1.158 351 G CA 0.841 45.952 45.100 0.017 0.000 0.771 351 G HN 0.218 nan 8.290 nan 0.000 0.545 352 R N -0.180 120.355 120.500 0.059 0.000 2.096 352 R HA 0.055 4.395 4.340 -0.001 0.000 0.235 352 R C 2.425 178.821 176.300 0.160 0.000 1.127 352 R CA 1.075 57.254 56.100 0.132 0.000 0.968 352 R CB -0.744 29.650 30.300 0.157 0.000 0.861 352 R HN 0.376 nan 8.270 nan 0.000 0.440 353 L N 0.040 121.226 121.223 -0.063 0.000 2.056 353 L HA -0.033 4.307 4.340 -0.001 0.000 0.207 353 L C 1.914 178.829 176.870 0.075 0.000 1.078 353 L CA 1.682 56.482 54.840 -0.067 0.000 0.749 353 L CB -0.349 41.455 42.059 -0.425 0.000 0.901 353 L HN 0.247 nan 8.230 nan 0.000 0.433 354 I N -0.318 120.266 120.570 0.023 0.000 2.163 354 I HA -0.322 3.847 4.170 -0.001 0.000 0.243 354 I C 2.444 178.605 176.117 0.073 0.000 1.085 354 I CA 1.683 63.010 61.300 0.045 0.000 1.347 354 I CB -0.357 37.651 38.000 0.015 0.000 1.044 354 I HN 0.345 nan 8.210 nan 0.000 0.408 355 E N -0.257 119.996 120.200 0.088 0.000 2.058 355 E HA -0.271 4.078 4.350 -0.001 0.000 0.194 355 E C 2.150 178.778 176.600 0.047 0.000 0.997 355 E CA 1.638 58.068 56.400 0.050 0.000 0.801 355 E CB -0.142 29.587 29.700 0.048 0.000 0.746 355 E HN 0.556 nan 8.360 nan 0.000 0.450 356 H N -0.729 118.416 119.070 0.125 0.000 2.389 356 H HA -0.031 4.525 4.556 -0.001 0.000 0.299 356 H C 1.929 177.392 175.328 0.224 0.000 1.081 356 H CA 1.161 57.367 56.048 0.264 0.000 1.345 356 H CB 0.103 30.057 29.762 0.319 0.000 1.393 356 H HN 0.092 nan 8.280 nan 0.000 0.520 357 M N 0.286 120.040 119.600 0.256 0.000 2.086 357 M HA -0.172 4.307 4.480 -0.001 0.000 0.261 357 M C 2.044 178.380 176.300 0.060 0.000 1.067 357 M CA 1.526 56.917 55.300 0.153 0.000 1.116 357 M CB -0.897 31.779 32.600 0.126 0.000 1.348 357 M HN 0.383 nan 8.290 nan 0.000 0.407 358 Q N -0.326 119.488 119.800 0.023 0.000 2.096 358 Q HA -0.246 4.093 4.340 -0.001 0.000 0.204 358 Q C 2.020 177.960 176.000 -0.101 0.000 0.982 358 Q CA 1.971 57.754 55.803 -0.034 0.000 0.850 358 Q CB -0.127 28.587 28.738 -0.041 0.000 0.901 358 Q HN 0.481 nan 8.270 nan 0.000 0.422 359 E N -0.575 119.510 120.200 -0.191 0.000 2.076 359 E HA -0.133 4.217 4.350 -0.001 0.000 0.190 359 E C 0.770 177.095 176.600 -0.457 0.000 0.979 359 E CA 1.090 57.226 56.400 -0.440 0.000 0.807 359 E CB 0.136 29.358 29.700 -0.796 0.000 0.761 359 E HN 0.377 nan 8.360 nan 0.000 0.454 360 Y N -1.016 119.277 120.300 -0.012 0.000 2.444 360 Y HA 0.477 5.027 4.550 -0.001 0.000 0.249 360 Y C 1.685 177.562 175.900 -0.039 0.000 1.134 360 Y CA 0.190 58.282 58.100 -0.013 0.000 1.261 360 Y CB 0.111 38.580 38.460 0.013 0.000 1.143 360 Y HN 0.139 nan 8.280 nan 0.000 0.523 361 A N 0.047 122.903 122.820 0.059 0.000 1.978 361 A HA -0.238 4.082 4.320 -0.001 0.000 0.220 361 A C 2.215 179.783 177.584 -0.027 0.000 1.170 361 A CA 1.826 53.848 52.037 -0.026 0.000 0.636 361 A CB -1.393 17.582 19.000 -0.043 0.000 0.810 361 A HN 0.691 nan 8.150 nan 0.000 0.448 362 C N -0.992 118.312 119.300 0.006 0.000 2.435 362 C HA 0.057 4.516 4.460 -0.001 0.000 0.279 362 C C 2.637 177.655 174.990 0.047 0.000 1.321 362 C CA 1.165 60.197 59.018 0.024 0.000 1.752 362 C CB -1.183 26.567 27.740 0.017 0.000 1.959 362 C HN 0.700 nan 8.230 nan 0.000 0.500 363 S N -1.727 114.023 115.700 0.083 0.000 2.593 363 S HA 0.316 4.786 4.470 -0.001 0.000 0.235 363 S C 0.300 175.015 174.600 0.193 0.000 1.059 363 S CA 0.058 58.330 58.200 0.119 0.000 0.953 363 S CB -0.474 62.798 63.200 0.119 0.000 0.897 363 S HN 0.669 nan 8.310 nan 0.000 0.507 364 C N 3.160 122.531 119.300 0.118 0.000 2.561 364 C HA 0.738 5.198 4.460 -0.001 0.000 0.319 364 C C -0.132 174.610 174.990 -0.413 0.000 1.198 364 C CA -1.284 57.709 59.018 -0.042 0.000 1.665 364 C CB 1.204 28.899 27.740 -0.075 0.000 2.258 364 C HN 0.730 nan 8.230 nan 0.000 0.493 365 D N 0.385 120.259 120.400 -0.877 0.000 2.358 365 D HA 0.270 4.910 4.640 -0.001 0.000 0.244 365 D C 1.218 177.132 176.300 -0.645 0.000 1.163 365 D CA -0.519 52.836 54.000 -1.075 0.000 0.945 365 D CB 0.709 40.798 40.800 -1.184 0.000 1.152 365 D HN 0.412 nan 8.370 nan 0.000 0.451 366 V N -1.201 118.327 119.914 -0.644 0.000 2.392 366 V HA -0.253 3.867 4.120 -0.001 0.000 0.249 366 V C 1.778 177.284 176.094 -0.981 0.000 1.059 366 V CA 1.671 63.487 62.300 -0.806 0.000 1.051 366 V CB -0.990 30.384 31.823 -0.749 0.000 0.658 366 V HN 0.624 nan 8.190 nan 0.000 0.455 367 E N 0.310 120.148 120.200 -0.603 0.000 2.077 367 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 367 E C 2.317 178.730 176.600 -0.312 0.000 0.989 367 E CA 1.688 57.840 56.400 -0.413 0.000 0.800 367 E CB -0.148 29.412 29.700 -0.233 0.000 0.746 367 E HN 0.783 nan 8.360 nan 0.000 0.452 368 E N 0.459 120.476 120.200 -0.305 0.000 2.077 368 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 368 E C 2.148 178.629 176.600 -0.198 0.000 0.989 368 E CA 0.785 57.050 56.400 -0.225 0.000 0.800 368 E CB -0.064 29.503 29.700 -0.223 0.000 0.746 368 E HN 0.269 nan 8.360 nan 0.000 0.452 369 I N 0.481 120.911 120.570 -0.234 0.000 2.252 369 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 369 I C 1.972 178.155 176.117 0.110 0.000 1.102 369 I CA 0.820 62.080 61.300 -0.067 0.000 1.385 369 I CB -0.206 37.767 38.000 -0.044 0.000 1.064 369 I HN 0.050 nan 8.210 nan 0.000 0.414 370 F N 0.923 120.743 119.950 -0.218 0.000 2.171 370 F HA -0.123 4.404 4.527 -0.001 0.000 0.300 370 F C 2.635 178.299 175.800 -0.227 0.000 1.090 370 F CA 1.074 58.803 58.000 -0.453 0.000 1.293 370 F CB -1.181 37.190 39.000 -1.050 0.000 1.013 370 F HN 0.050 nan 8.300 nan 0.000 0.486 371 R N 0.938 121.453 120.500 0.025 0.000 2.081 371 R HA -0.164 4.175 4.340 -0.001 0.000 0.235 371 R C 2.114 178.479 176.300 0.109 0.000 1.131 371 R CA 1.474 57.604 56.100 0.050 0.000 0.960 371 R CB -0.112 30.177 30.300 -0.017 0.000 0.856 371 R HN 0.202 nan 8.270 nan 0.000 0.436 372 K N -0.218 120.216 120.400 0.056 0.000 2.097 372 K HA -0.080 4.239 4.320 -0.001 0.000 0.206 372 K C 2.023 178.685 176.600 0.102 0.000 1.049 372 K CA 1.406 57.751 56.287 0.096 0.000 0.933 372 K CB -0.017 32.485 32.500 0.003 0.000 0.717 372 K HN 0.031 nan 8.250 nan 0.000 0.442 373 V N 1.574 121.467 119.914 -0.034 0.000 2.287 373 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 373 V C 2.239 178.540 176.094 0.345 0.000 1.053 373 V CA 1.734 63.996 62.300 -0.065 0.000 1.027 373 V CB -0.512 31.466 31.823 0.260 0.000 0.646 373 V HN 0.298 nan 8.190 nan 0.000 0.447 374 R N -0.972 119.767 120.500 0.399 0.000 2.081 374 R HA -0.183 4.156 4.340 -0.001 0.000 0.235 374 R C 2.277 178.783 176.300 0.343 0.000 1.131 374 R CA 2.035 58.362 56.100 0.379 0.000 0.960 374 R CB -0.595 29.884 30.300 0.297 0.000 0.856 374 R HN 0.551 nan 8.270 nan 0.000 0.436 375 F N 1.880 121.928 119.950 0.163 0.000 2.171 375 F HA -0.247 4.280 4.527 -0.001 0.000 0.300 375 F C 2.551 178.429 175.800 0.130 0.000 1.090 375 F CA 1.749 59.824 58.000 0.124 0.000 1.293 375 F CB -0.179 38.871 39.000 0.083 0.000 1.013 375 F HN 0.015 nan 8.300 nan 0.000 0.486 376 S N -0.673 115.118 115.700 0.151 0.000 2.469 376 S HA -0.205 4.264 4.470 -0.001 0.000 0.238 376 S C 1.555 176.031 174.600 -0.206 0.000 0.998 376 S CA 0.967 59.152 58.200 -0.025 0.000 0.957 376 S CB -1.212 62.029 63.200 0.068 0.000 0.764 376 S HN 0.376 nan 8.310 nan 0.000 0.514 377 F N 1.587 121.519 119.950 -0.030 0.000 2.727 377 F HA 0.400 4.926 4.527 -0.001 0.000 0.302 377 F C 2.247 178.006 175.800 -0.067 0.000 1.097 377 F CA -0.388 57.600 58.000 -0.019 0.000 1.330 377 F CB -0.045 38.976 39.000 0.034 0.000 1.084 377 F HN 0.204 nan 8.300 nan 0.000 0.578 378 E N 0.193 120.373 120.200 -0.033 0.000 2.085 378 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 378 E C 0.637 177.201 176.600 -0.060 0.000 0.994 378 E CA 0.887 57.236 56.400 -0.085 0.000 0.801 378 E CB 0.033 29.557 29.700 -0.292 0.000 0.743 378 E HN 0.284 nan 8.360 nan 0.000 0.453 379 Q N 1.533 121.276 119.800 -0.096 0.000 2.361 379 Q HA 0.224 4.564 4.340 -0.001 0.000 0.250 379 Q C -2.225 173.761 176.000 -0.023 0.000 1.023 379 Q CA -1.562 54.204 55.803 -0.061 0.000 0.915 379 Q CB 0.756 29.444 28.738 -0.082 0.000 1.238 379 Q HN 0.106 nan 8.270 nan 0.000 0.451 380 P HA 0.111 nan 4.420 nan 0.000 0.280 380 P C -0.365 176.928 177.300 -0.011 0.000 1.244 380 P CA -0.228 62.882 63.100 0.017 0.000 0.784 380 P CB 1.098 32.816 31.700 0.029 0.000 0.913 381 D N 1.125 121.508 120.400 -0.029 0.000 2.538 381 D HA 0.145 4.785 4.640 -0.001 0.000 0.262 381 D C 1.358 177.608 176.300 -0.084 0.000 1.186 381 D CA -0.512 53.451 54.000 -0.061 0.000 1.090 381 D CB -0.113 40.636 40.800 -0.084 0.000 1.187 381 D HN 0.317 nan 8.370 nan 0.000 0.614 382 G N -0.958 107.764 108.800 -0.130 0.000 2.443 382 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.219 382 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.219 382 G C 0.835 175.558 174.900 -0.295 0.000 1.131 382 G CA 0.194 45.196 45.100 -0.163 0.000 0.775 382 G HN 0.290 nan 8.290 nan 0.000 0.547 383 R N 0.521 120.744 120.500 -0.461 0.000 2.477 383 R HA 0.552 4.892 4.340 -0.001 0.000 0.285 383 R C -0.453 175.603 176.300 -0.407 0.000 1.415 383 R CA -0.356 55.156 56.100 -0.980 0.000 1.446 383 R CB 1.418 30.707 30.300 -1.685 0.000 1.110 383 R HN 0.198 nan 8.270 nan 0.000 0.590 384 A N 2.492 125.343 122.820 0.052 0.000 2.303 384 A HA 0.534 4.854 4.320 -0.001 0.000 0.317 384 A C -0.401 177.388 177.584 0.341 0.000 1.149 384 A CA -0.454 51.698 52.037 0.192 0.000 0.822 384 A CB 0.880 19.955 19.000 0.125 0.000 1.131 384 A HN 0.656 nan 8.150 nan 0.000 0.493 385 Q N 0.347 120.292 119.800 0.240 0.000 2.527 385 Q HA 0.617 4.956 4.340 -0.001 0.000 0.280 385 Q C -1.765 174.169 176.000 -0.111 0.000 0.977 385 Q CA -0.881 54.953 55.803 0.052 0.000 0.837 385 Q CB 1.412 30.150 28.738 0.000 0.000 1.454 385 Q HN 0.603 nan 8.270 nan 0.000 0.387 386 M N 2.336 121.827 119.600 -0.182 0.000 2.053 386 M HA 0.509 4.988 4.480 -0.001 0.000 0.297 386 M C -2.787 173.341 176.300 -0.287 0.000 0.921 386 M CA -2.066 53.124 55.300 -0.183 0.000 0.918 386 M CB 1.574 34.147 32.600 -0.045 0.000 1.499 386 M HN 0.420 nan 8.290 nan 0.000 0.422 387 P HA 0.250 nan 4.420 nan 0.000 0.269 387 P C -1.020 176.242 177.300 -0.063 0.000 1.215 387 P CA -0.071 62.752 63.100 -0.461 0.000 0.780 387 P CB 0.691 32.089 31.700 -0.503 0.000 0.898 388 T N 0.853 115.394 114.554 -0.022 0.000 2.952 388 T HA 0.425 4.775 4.350 -0.001 0.000 0.305 388 T C -0.902 173.976 174.700 0.297 0.000 1.064 388 T CA -0.447 61.737 62.100 0.140 0.000 1.008 388 T CB 0.477 69.347 68.868 0.005 0.000 1.078 388 T HN 0.157 nan 8.240 nan 0.000 0.459 389 T N 4.862 119.561 114.554 0.241 0.000 2.845 389 T HA 0.565 4.915 4.350 -0.001 0.000 0.288 389 T C -0.860 173.905 174.700 0.108 0.000 0.980 389 T CA -0.618 61.592 62.100 0.182 0.000 1.071 389 T CB 0.677 69.593 68.868 0.080 0.000 0.941 389 T HN 0.583 nan 8.240 nan 0.000 0.487 390 D N 1.397 121.859 120.400 0.102 0.000 2.547 390 D HA 0.368 5.008 4.640 -0.001 0.000 0.231 390 D C 0.043 176.374 176.300 0.052 0.000 1.099 390 D CA -0.865 53.167 54.000 0.054 0.000 0.901 390 D CB 1.521 42.336 40.800 0.025 0.000 1.478 390 D HN 0.421 nan 8.370 nan 0.000 0.471 391 R N -0.181 120.332 120.500 0.022 0.000 3.251 391 R HA -0.137 4.203 4.340 -0.001 0.000 0.249 391 R C -0.701 175.631 176.300 0.053 0.000 0.949 391 R CA 0.094 56.198 56.100 0.006 0.000 0.645 391 R CB -1.481 28.790 30.300 -0.048 0.000 1.065 391 R HN 0.192 nan 8.270 nan 0.000 0.452 392 V N 1.085 121.034 119.914 0.059 0.000 2.408 392 V HA 0.128 4.248 4.120 -0.001 0.000 0.267 392 V C 1.383 177.513 176.094 0.060 0.000 1.047 392 V CA 0.753 63.099 62.300 0.077 0.000 0.937 392 V CB 1.456 33.312 31.823 0.055 0.000 0.999 392 V HN 0.469 nan 8.190 nan 0.000 0.472 393 T N 1.951 116.558 114.554 0.090 0.000 3.252 393 T HA 0.394 4.743 4.350 -0.001 0.000 0.286 393 T C 0.057 174.769 174.700 0.021 0.000 1.013 393 T CA -0.350 61.781 62.100 0.051 0.000 0.914 393 T CB -0.311 68.607 68.868 0.083 0.000 1.131 393 T HN 0.287 nan 8.240 nan 0.000 0.529 394 L N 2.991 124.224 121.223 0.016 0.000 2.534 394 L HA 0.219 4.559 4.340 -0.001 0.000 0.271 394 L C 1.835 178.693 176.870 -0.020 0.000 1.178 394 L CA -0.012 54.819 54.840 -0.016 0.000 0.907 394 L CB 0.480 42.530 42.059 -0.015 0.000 1.164 394 L HN 0.447 nan 8.230 nan 0.000 0.482 395 T N -0.364 114.174 114.554 -0.026 0.000 3.044 395 T HA 0.210 4.560 4.350 -0.001 0.000 0.250 395 T C 0.839 175.538 174.700 -0.002 0.000 1.081 395 T CA -0.130 61.959 62.100 -0.019 0.000 1.040 395 T CB 0.322 69.175 68.868 -0.024 0.000 0.962 395 T HN 0.507 nan 8.240 nan 0.000 0.506 396 R N -0.703 119.799 120.500 0.004 0.000 2.905 396 R HA 0.674 5.013 4.340 -0.001 0.000 0.260 396 R C -1.003 175.320 176.300 0.039 0.000 1.086 396 R CA -0.921 55.199 56.100 0.033 0.000 0.978 396 R CB 1.119 31.451 30.300 0.052 0.000 1.215 396 R HN 0.108 nan 8.270 nan 0.000 0.480 397 C N 1.615 120.959 119.300 0.073 0.000 2.585 397 C HA 0.237 4.697 4.460 -0.001 0.000 0.406 397 C C -0.249 174.810 174.990 0.115 0.000 1.312 397 C CA -0.282 58.755 59.018 0.031 0.000 1.924 397 C CB -0.856 26.935 27.740 0.084 0.000 2.578 397 C HN 0.473 nan 8.230 nan 0.000 0.580 398 F N 4.845 124.668 119.950 -0.210 0.000 2.334 398 F HA 0.433 4.959 4.527 -0.001 0.000 0.365 398 F C -0.488 175.119 175.800 -0.323 0.000 1.124 398 F CA -1.377 56.522 58.000 -0.169 0.000 1.166 398 F CB -0.413 38.494 39.000 -0.154 0.000 1.355 398 F HN 0.578 nan 8.300 nan 0.000 0.532 399 Y N 5.602 125.761 120.300 -0.236 0.000 2.313 399 Y HA 0.200 4.750 4.550 -0.001 0.000 0.332 399 Y C 0.914 176.404 175.900 -0.683 0.000 1.071 399 Y CA -0.700 57.013 58.100 -0.645 0.000 1.169 399 Y CB 1.222 39.039 38.460 -1.071 0.000 1.192 399 Y HN 0.358 nan 8.280 nan 0.000 0.487 400 L N 3.059 123.959 121.223 -0.539 0.000 2.395 400 L HA 0.005 4.344 4.340 -0.001 0.000 0.218 400 L C 0.337 177.217 176.870 0.017 0.000 1.130 400 L CA 0.656 55.299 54.840 -0.328 0.000 0.826 400 L CB -1.242 40.636 42.059 -0.302 0.000 0.941 400 L HN 0.745 nan 8.230 nan 0.000 0.451 401 F N 0.222 120.205 119.950 0.055 0.000 2.829 401 F HA -0.193 4.333 4.527 -0.001 0.000 0.237 401 F C -1.513 174.343 175.800 0.093 0.000 1.017 401 F CA -0.766 57.298 58.000 0.107 0.000 0.882 401 F CB -1.920 37.157 39.000 0.129 0.000 0.795 401 F HN 0.183 nan 8.300 nan 0.000 0.848 402 P HA 0.259 nan 4.420 nan 0.000 0.265 402 P C 1.080 178.378 177.300 -0.003 0.000 1.193 402 P CA 1.437 64.573 63.100 0.061 0.000 0.765 402 P CB 1.295 33.004 31.700 0.015 0.000 0.823 403 G N 1.704 110.466 108.800 -0.064 0.000 2.234 403 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.235 403 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.235 403 G C 0.033 174.722 174.900 -0.352 0.000 0.997 403 G CA 0.009 44.973 45.100 -0.228 0.000 0.623 403 G HN 0.706 nan 8.290 nan 0.000 0.514 404 H N 0.000 119.112 119.070 0.070 0.000 2.539 404 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 404 H CA 0.000 56.076 56.048 0.047 0.000 1.023 404 H CB 0.000 29.774 29.762 0.020 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496