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 1rwx_1_B DATA FIRST_RESID 317 DATA SEQUENCE AIKKAHIEKD FIAFCSSTPD NVSWRHPTMG SVFIGRLIEH MQEYACSCDV DATA SEQUENCE EEIFRKVRFS FEQPDGRAQM PTTERVTLTR 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 52.034 52.037 -0.004 0.000 0.836 317 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 318 I N -0.777 119.790 120.570 -0.007 0.000 2.498 318 I HA 0.829 4.998 4.170 -0.001 0.000 0.301 318 I C -0.194 175.916 176.117 -0.011 0.000 0.984 318 I CA -0.634 60.661 61.300 -0.008 0.000 1.204 318 I CB 1.708 39.703 38.000 -0.008 0.000 1.362 318 I HN 0.549 nan 8.210 nan 0.000 0.471 319 K N 3.659 124.050 120.400 -0.014 0.000 2.443 319 K HA 0.523 4.843 4.320 -0.001 0.000 0.251 319 K C -1.068 175.515 176.600 -0.028 0.000 0.972 319 K CA -1.001 55.274 56.287 -0.020 0.000 0.833 319 K CB 2.392 34.881 32.500 -0.018 0.000 1.317 319 K HN 0.532 nan 8.250 nan 0.000 0.441 320 K N 1.022 121.396 120.400 -0.043 0.000 2.174 320 K HA 0.535 4.855 4.320 -0.001 0.000 0.275 320 K C -0.905 175.642 176.600 -0.088 0.000 1.015 320 K CA -0.464 55.784 56.287 -0.065 0.000 0.933 320 K CB 1.573 34.023 32.500 -0.083 0.000 1.025 320 K HN 0.592 nan 8.250 nan 0.000 0.463 321 A N 2.545 125.312 122.820 -0.088 0.000 2.435 321 A HA 0.360 4.679 4.320 -0.001 0.000 0.304 321 A C -0.974 176.553 177.584 -0.094 0.000 1.064 321 A CA -0.855 51.132 52.037 -0.084 0.000 0.727 321 A CB 0.652 19.645 19.000 -0.012 0.000 1.284 321 A HN 0.726 nan 8.150 nan 0.000 0.415 322 H N 1.853 120.932 119.070 0.015 0.000 2.964 322 H HA 0.032 4.587 4.556 -0.001 0.000 0.328 322 H C 1.244 176.593 175.328 0.036 0.000 1.030 322 H CA 0.994 57.058 56.048 0.026 0.000 1.445 322 H CB 1.199 30.979 29.762 0.029 0.000 1.449 322 H HN 0.701 nan 8.280 nan 0.000 0.581 323 I N 1.576 122.235 120.570 0.148 0.000 2.315 323 I HA -0.137 4.032 4.170 -0.001 0.000 0.248 323 I C 0.673 176.883 176.117 0.155 0.000 1.117 323 I CA 1.302 62.671 61.300 0.115 0.000 1.404 323 I CB 0.278 38.327 38.000 0.082 0.000 1.071 323 I HN 0.566 nan 8.210 nan 0.000 0.419 324 E N 1.528 121.836 120.200 0.180 0.000 2.255 324 E HA 0.368 4.718 4.350 -0.001 0.000 0.256 324 E C -0.963 175.758 176.600 0.202 0.000 0.887 324 E CA -0.647 55.894 56.400 0.236 0.000 0.782 324 E CB 0.946 30.743 29.700 0.162 0.000 1.214 324 E HN 0.084 nan 8.360 nan 0.000 0.417 325 K N 3.292 123.815 120.400 0.205 0.000 2.568 325 K HA 0.178 4.498 4.320 -0.001 0.000 0.273 325 K C -1.274 175.305 176.600 -0.036 0.000 0.951 325 K CA -0.397 55.931 56.287 0.069 0.000 0.854 325 K CB 1.156 33.662 32.500 0.010 0.000 1.424 325 K HN 0.555 nan 8.250 nan 0.000 0.427 326 D N 1.098 121.467 120.400 -0.051 0.000 2.907 326 D HA -0.203 4.437 4.640 -0.001 0.000 0.226 326 D C -0.728 175.453 176.300 -0.198 0.000 1.141 326 D CA 1.062 54.980 54.000 -0.137 0.000 0.779 326 D CB -1.310 39.368 40.800 -0.203 0.000 1.095 326 D HN 0.158 nan 8.370 nan 0.000 0.430 327 F N 0.363 120.307 119.950 -0.010 0.000 2.425 327 F HA 0.668 5.195 4.527 -0.001 0.000 0.331 327 F C 0.657 176.483 175.800 0.043 0.000 1.085 327 F CA -0.774 57.237 58.000 0.019 0.000 1.028 327 F CB 1.604 40.617 39.000 0.023 0.000 1.177 327 F HN -0.047 nan 8.300 nan 0.000 0.487 328 I N 2.039 122.805 120.570 0.327 0.000 2.610 328 I HA 0.684 4.854 4.170 -0.001 0.000 0.289 328 I C -1.532 174.771 176.117 0.310 0.000 1.163 328 I CA -0.406 61.060 61.300 0.278 0.000 1.044 328 I CB 1.298 39.449 38.000 0.251 0.000 1.251 328 I HN 0.637 nan 8.210 nan 0.000 0.424 329 A N 6.589 129.554 122.820 0.241 0.000 2.337 329 A HA 0.793 5.113 4.320 -0.001 0.000 0.329 329 A C -1.617 176.118 177.584 0.252 0.000 1.146 329 A CA -0.351 51.813 52.037 0.213 0.000 0.800 329 A CB 1.157 20.226 19.000 0.114 0.000 1.220 329 A HN 0.573 nan 8.150 nan 0.000 0.472 330 F N 2.280 122.217 119.950 -0.022 0.000 2.553 330 F HA 0.505 5.031 4.527 -0.001 0.000 0.335 330 F C -0.615 175.092 175.800 -0.155 0.000 1.148 330 F CA -1.576 56.335 58.000 -0.148 0.000 0.963 330 F CB 0.993 39.688 39.000 -0.509 0.000 1.217 330 F HN 0.607 nan 8.300 nan 0.000 0.441 331 C N 3.099 122.264 119.300 -0.224 0.000 2.366 331 C HA 0.391 4.850 4.460 -0.001 0.000 0.345 331 C C 1.790 176.109 174.990 -1.119 0.000 1.209 331 C CA -0.033 58.672 59.018 -0.521 0.000 2.050 331 C CB 1.383 28.954 27.740 -0.281 0.000 2.359 331 C HN 0.887 nan 8.230 nan 0.000 0.527 332 S N 1.065 115.994 115.700 -1.285 0.000 2.447 332 S HA -0.005 4.464 4.470 -0.001 0.000 0.233 332 S C 0.574 174.656 174.600 -0.864 0.000 1.006 332 S CA 0.738 57.981 58.200 -1.595 0.000 0.957 332 S CB -0.361 62.273 63.200 -0.944 0.000 0.773 332 S HN 0.991 nan 8.310 nan 0.000 0.507 333 S N 0.360 115.724 115.700 -0.560 0.000 2.671 333 S HA 0.611 5.080 4.470 -0.001 0.000 0.277 333 S C -0.476 173.977 174.600 -0.244 0.000 1.165 333 S CA -0.663 57.325 58.200 -0.353 0.000 0.822 333 S CB 0.948 63.998 63.200 -0.250 0.000 1.150 333 S HN 0.384 nan 8.310 nan 0.000 0.479 334 T N -0.324 114.133 114.554 -0.163 0.000 2.868 334 T HA 0.577 4.927 4.350 -0.001 0.000 0.292 334 T C -2.850 171.792 174.700 -0.097 0.000 1.028 334 T CA -1.441 60.595 62.100 -0.106 0.000 1.059 334 T CB -0.398 68.430 68.868 -0.068 0.000 0.991 334 T HN 0.435 nan 8.240 nan 0.000 0.531 335 P HA 0.146 nan 4.420 nan 0.000 0.265 335 P C 0.231 177.495 177.300 -0.060 0.000 1.187 335 P CA 0.550 63.610 63.100 -0.068 0.000 0.766 335 P CB 0.123 31.792 31.700 -0.052 0.000 0.820 336 D N -0.860 119.503 120.400 -0.062 0.000 2.603 336 D HA -0.151 4.489 4.640 -0.001 0.000 0.180 336 D C -0.348 175.914 176.300 -0.063 0.000 0.972 336 D CA 1.230 55.197 54.000 -0.055 0.000 1.022 336 D CB -1.674 39.102 40.800 -0.041 0.000 1.079 336 D HN 0.533 nan 8.370 nan 0.000 0.455 337 N N -0.129 118.526 118.700 -0.076 0.000 2.370 337 N HA 0.490 5.230 4.740 -0.001 0.000 0.303 337 N C 0.035 175.475 175.510 -0.116 0.000 1.103 337 N CA -0.715 52.288 53.050 -0.078 0.000 0.848 337 N CB 2.586 41.038 38.487 -0.058 0.000 1.235 337 N HN 0.001 nan 8.380 nan 0.000 0.496 338 V N -0.658 119.176 119.914 -0.132 0.000 3.051 338 V HA 0.453 4.573 4.120 -0.001 0.000 0.306 338 V C 0.067 176.028 176.094 -0.222 0.000 1.083 338 V CA -0.089 62.075 62.300 -0.228 0.000 1.104 338 V CB 1.208 32.807 31.823 -0.374 0.000 1.027 338 V HN 0.539 nan 8.190 nan 0.000 0.483 339 S N 2.105 117.642 115.700 -0.271 0.000 2.513 339 S HA 0.617 5.087 4.470 -0.001 0.000 0.299 339 S C -1.064 173.417 174.600 -0.198 0.000 1.087 339 S CA -0.376 57.720 58.200 -0.173 0.000 1.012 339 S CB 1.245 64.342 63.200 -0.172 0.000 1.044 339 S HN 0.776 nan 8.310 nan 0.000 0.485 340 W N 2.101 123.401 121.300 -0.001 0.000 2.448 340 W HA 0.700 5.360 4.660 -0.000 0.000 0.339 340 W C 0.608 177.168 176.519 0.069 0.000 1.124 340 W CA -0.561 56.810 57.345 0.042 0.000 1.262 340 W CB 0.711 30.214 29.460 0.072 0.000 1.251 340 W HN 0.421 nan 8.180 nan 0.000 0.597 341 R N 1.984 122.682 120.500 0.329 0.000 2.566 341 R HA 0.193 4.533 4.340 -0.001 0.000 0.271 341 R C -1.594 174.860 176.300 0.257 0.000 1.071 341 R CA -0.701 55.538 56.100 0.233 0.000 0.915 341 R CB 1.489 31.858 30.300 0.115 0.000 1.228 341 R HN 0.665 nan 8.270 nan 0.000 0.449 342 H N 5.349 124.501 119.070 0.137 0.000 2.458 342 H HA 0.280 4.836 4.556 -0.001 0.000 0.330 342 H C -1.715 173.657 175.328 0.073 0.000 1.111 342 H CA -2.004 54.108 56.048 0.107 0.000 1.245 342 H CB 2.325 32.138 29.762 0.085 0.000 1.456 342 H HN 0.458 nan 8.280 nan 0.000 0.488 343 P HA -0.123 nan 4.420 nan 0.000 0.219 343 P C 0.999 178.302 177.300 0.004 0.000 1.146 343 P CA 1.422 64.452 63.100 -0.117 0.000 0.808 343 P CB 0.333 31.919 31.700 -0.189 0.000 0.779 344 T N -6.477 108.158 114.554 0.135 0.000 2.955 344 T HA 0.226 4.576 4.350 -0.001 0.000 0.251 344 T C 1.601 176.426 174.700 0.210 0.000 1.002 344 T CA -0.068 62.141 62.100 0.182 0.000 0.970 344 T CB -0.270 68.704 68.868 0.177 0.000 1.091 344 T HN -0.162 nan 8.240 nan 0.000 0.495 345 M N 1.319 121.121 119.600 0.337 0.000 2.465 345 M HA 0.370 4.850 4.480 -0.001 0.000 0.249 345 M C 1.479 177.854 176.300 0.124 0.000 1.130 345 M CA 0.806 56.190 55.300 0.140 0.000 1.067 345 M CB -0.422 32.149 32.600 -0.048 0.000 1.394 345 M HN 0.626 nan 8.290 nan 0.000 0.483 346 G N 0.635 109.533 108.800 0.163 0.000 2.660 346 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.215 346 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.215 346 G C -0.645 174.346 174.900 0.152 0.000 1.345 346 G CA -0.583 44.592 45.100 0.126 0.000 0.877 346 G HN 0.324 nan 8.290 nan 0.000 0.549 347 S N -0.657 115.122 115.700 0.132 0.000 2.523 347 S HA 0.377 4.847 4.470 -0.001 0.000 0.275 347 S C 1.442 176.152 174.600 0.185 0.000 1.281 347 S CA 0.192 58.492 58.200 0.167 0.000 1.050 347 S CB 1.674 64.966 63.200 0.153 0.000 0.937 347 S HN 1.623 nan 8.310 nan 0.000 0.492 348 V N 4.229 124.291 119.914 0.247 0.000 2.343 348 V HA -0.151 3.968 4.120 -0.001 0.000 0.247 348 V C 1.624 177.936 176.094 0.363 0.000 1.051 348 V CA 1.982 64.446 62.300 0.273 0.000 1.036 348 V CB -0.647 31.370 31.823 0.323 0.000 0.654 348 V HN 0.910 nan 8.190 nan 0.000 0.451 349 F N 0.385 120.471 119.950 0.227 0.000 2.134 349 F HA -0.141 4.385 4.527 -0.001 0.000 0.299 349 F C 2.044 177.886 175.800 0.070 0.000 1.097 349 F CA 1.959 60.038 58.000 0.132 0.000 1.264 349 F CB -0.277 38.646 39.000 -0.128 0.000 1.001 349 F HN 0.130 nan 8.300 nan 0.000 0.479 350 I N 0.893 121.411 120.570 -0.087 0.000 2.202 350 I HA -0.174 3.995 4.170 -0.001 0.000 0.242 350 I C 2.844 178.903 176.117 -0.097 0.000 1.091 350 I CA 1.545 62.739 61.300 -0.177 0.000 1.368 350 I CB -2.248 35.745 38.000 -0.012 0.000 1.058 350 I HN 0.305 nan 8.210 nan 0.000 0.410 351 G N 0.424 109.225 108.800 0.001 0.000 2.446 351 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.217 351 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.217 351 G C 1.916 176.837 174.900 0.036 0.000 1.168 351 G CA 0.877 45.990 45.100 0.022 0.000 0.771 351 G HN 0.221 nan 8.290 nan 0.000 0.551 352 R N -0.303 120.234 120.500 0.063 0.000 2.092 352 R HA 0.064 4.404 4.340 -0.001 0.000 0.231 352 R C 2.428 178.841 176.300 0.189 0.000 1.119 352 R CA 0.972 57.161 56.100 0.149 0.000 0.970 352 R CB -0.701 29.689 30.300 0.150 0.000 0.864 352 R HN 0.370 nan 8.270 nan 0.000 0.440 353 L N 0.195 121.394 121.223 -0.041 0.000 2.017 353 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 353 L C 1.875 178.792 176.870 0.079 0.000 1.073 353 L CA 1.750 56.558 54.840 -0.053 0.000 0.745 353 L CB -0.387 41.434 42.059 -0.398 0.000 0.894 353 L HN 0.246 nan 8.230 nan 0.000 0.432 354 I N -0.413 120.173 120.570 0.027 0.000 2.163 354 I HA -0.320 3.849 4.170 -0.001 0.000 0.243 354 I C 2.449 178.606 176.117 0.066 0.000 1.085 354 I CA 1.689 63.016 61.300 0.045 0.000 1.347 354 I CB -0.409 37.601 38.000 0.017 0.000 1.044 354 I HN 0.338 nan 8.210 nan 0.000 0.408 355 E N -0.239 120.005 120.200 0.073 0.000 2.085 355 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 355 E C 2.147 178.753 176.600 0.009 0.000 0.994 355 E CA 1.557 57.969 56.400 0.020 0.000 0.801 355 E CB -0.123 29.576 29.700 -0.002 0.000 0.743 355 E HN 0.561 nan 8.360 nan 0.000 0.453 356 H N -0.754 118.380 119.070 0.106 0.000 2.389 356 H HA -0.019 4.537 4.556 -0.001 0.000 0.299 356 H C 1.920 177.365 175.328 0.195 0.000 1.081 356 H CA 1.153 57.338 56.048 0.228 0.000 1.345 356 H CB 0.121 30.058 29.762 0.292 0.000 1.393 356 H HN 0.085 nan 8.280 nan 0.000 0.520 357 M N 0.277 120.023 119.600 0.244 0.000 2.117 357 M HA -0.171 4.309 4.480 -0.001 0.000 0.262 357 M C 1.977 178.312 176.300 0.057 0.000 1.065 357 M CA 1.512 56.898 55.300 0.144 0.000 1.114 357 M CB -0.768 31.906 32.600 0.123 0.000 1.361 357 M HN 0.400 nan 8.290 nan 0.000 0.408 358 Q N -0.403 119.409 119.800 0.021 0.000 2.084 358 Q HA -0.233 4.106 4.340 -0.001 0.000 0.202 358 Q C 1.982 177.923 176.000 -0.099 0.000 0.978 358 Q CA 1.816 57.599 55.803 -0.033 0.000 0.844 358 Q CB -0.066 28.648 28.738 -0.041 0.000 0.898 358 Q HN 0.492 nan 8.270 nan 0.000 0.426 359 E N -0.670 119.417 120.200 -0.188 0.000 2.086 359 E HA -0.126 4.224 4.350 -0.001 0.000 0.190 359 E C 0.692 177.018 176.600 -0.455 0.000 0.975 359 E CA 1.015 57.155 56.400 -0.433 0.000 0.813 359 E CB 0.175 29.414 29.700 -0.768 0.000 0.768 359 E HN 0.354 nan 8.360 nan 0.000 0.457 360 Y N -1.014 119.282 120.300 -0.006 0.000 2.445 360 Y HA 0.484 5.033 4.550 -0.001 0.000 0.247 360 Y C 1.679 177.556 175.900 -0.038 0.000 1.129 360 Y CA 0.152 58.247 58.100 -0.009 0.000 1.251 360 Y CB 0.141 38.611 38.460 0.016 0.000 1.176 360 Y HN 0.144 nan 8.280 nan 0.000 0.522 361 A N 0.042 122.899 122.820 0.061 0.000 1.978 361 A HA -0.246 4.074 4.320 -0.001 0.000 0.220 361 A C 2.195 179.766 177.584 -0.023 0.000 1.170 361 A CA 1.891 53.914 52.037 -0.023 0.000 0.636 361 A CB -1.386 17.592 19.000 -0.036 0.000 0.810 361 A HN 0.685 nan 8.150 nan 0.000 0.448 362 C N -1.166 118.143 119.300 0.015 0.000 2.446 362 C HA 0.093 4.553 4.460 -0.001 0.000 0.279 362 C C 2.592 177.611 174.990 0.049 0.000 1.366 362 C CA 1.081 60.118 59.018 0.033 0.000 1.763 362 C CB -1.123 26.636 27.740 0.033 0.000 1.929 362 C HN 0.702 nan 8.230 nan 0.000 0.509 363 S N -1.806 113.945 115.700 0.084 0.000 2.589 363 S HA 0.319 4.788 4.470 -0.001 0.000 0.235 363 S C 0.272 174.980 174.600 0.179 0.000 1.051 363 S CA -0.001 58.269 58.200 0.116 0.000 0.978 363 S CB -0.469 62.804 63.200 0.121 0.000 0.929 363 S HN 0.656 nan 8.310 nan 0.000 0.523 364 C N 3.167 122.528 119.300 0.102 0.000 2.561 364 C HA 0.736 5.196 4.460 -0.001 0.000 0.319 364 C C -0.149 174.595 174.990 -0.410 0.000 1.198 364 C CA -1.252 57.729 59.018 -0.061 0.000 1.665 364 C CB 1.231 28.915 27.740 -0.094 0.000 2.258 364 C HN 0.731 nan 8.230 nan 0.000 0.493 365 D N 0.393 120.303 120.400 -0.817 0.000 2.358 365 D HA 0.274 4.913 4.640 -0.001 0.000 0.244 365 D C 1.193 177.107 176.300 -0.643 0.000 1.163 365 D CA -0.549 52.838 54.000 -1.021 0.000 0.945 365 D CB 0.691 40.828 40.800 -1.105 0.000 1.152 365 D HN 0.395 nan 8.370 nan 0.000 0.451 366 V N -1.269 118.249 119.914 -0.661 0.000 2.392 366 V HA -0.241 3.878 4.120 -0.001 0.000 0.249 366 V C 1.782 177.263 176.094 -1.021 0.000 1.059 366 V CA 1.578 63.388 62.300 -0.818 0.000 1.051 366 V CB -0.986 30.386 31.823 -0.753 0.000 0.658 366 V HN 0.608 nan 8.190 nan 0.000 0.455 367 E N 0.399 120.221 120.200 -0.630 0.000 2.077 367 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 367 E C 2.319 178.721 176.600 -0.331 0.000 0.989 367 E CA 1.776 57.916 56.400 -0.432 0.000 0.800 367 E CB -0.154 29.401 29.700 -0.241 0.000 0.746 367 E HN 0.781 nan 8.360 nan 0.000 0.452 368 E N 0.498 120.506 120.200 -0.320 0.000 2.077 368 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 368 E C 2.200 178.675 176.600 -0.209 0.000 0.989 368 E CA 0.798 57.055 56.400 -0.238 0.000 0.800 368 E CB -0.104 29.453 29.700 -0.239 0.000 0.746 368 E HN 0.254 nan 8.360 nan 0.000 0.452 369 I N 0.614 121.038 120.570 -0.243 0.000 2.226 369 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 369 I C 2.055 178.221 176.117 0.083 0.000 1.100 369 I CA 0.893 62.145 61.300 -0.080 0.000 1.374 369 I CB -0.257 37.708 38.000 -0.059 0.000 1.057 369 I HN 0.048 nan 8.210 nan 0.000 0.413 370 F N 0.916 120.730 119.950 -0.226 0.000 2.171 370 F HA -0.154 4.372 4.527 -0.001 0.000 0.300 370 F C 2.664 178.313 175.800 -0.251 0.000 1.090 370 F CA 1.179 58.900 58.000 -0.465 0.000 1.293 370 F CB -1.214 37.164 39.000 -1.036 0.000 1.013 370 F HN 0.051 nan 8.300 nan 0.000 0.486 371 R N 0.941 121.444 120.500 0.004 0.000 2.081 371 R HA -0.169 4.171 4.340 -0.001 0.000 0.235 371 R C 2.138 178.494 176.300 0.092 0.000 1.131 371 R CA 1.505 57.626 56.100 0.035 0.000 0.960 371 R CB -0.138 30.146 30.300 -0.027 0.000 0.856 371 R HN 0.213 nan 8.270 nan 0.000 0.436 372 K N -0.180 120.238 120.400 0.031 0.000 2.097 372 K HA -0.097 4.223 4.320 -0.001 0.000 0.206 372 K C 2.033 178.661 176.600 0.046 0.000 1.049 372 K CA 1.483 57.805 56.287 0.058 0.000 0.933 372 K CB -0.060 32.428 32.500 -0.021 0.000 0.717 372 K HN 0.046 nan 8.250 nan 0.000 0.442 373 V N 1.593 121.465 119.914 -0.069 0.000 2.287 373 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 373 V C 2.269 178.567 176.094 0.340 0.000 1.053 373 V CA 1.697 63.952 62.300 -0.076 0.000 1.027 373 V CB -0.488 31.493 31.823 0.263 0.000 0.646 373 V HN 0.305 nan 8.190 nan 0.000 0.447 374 R N -0.979 119.761 120.500 0.401 0.000 2.083 374 R HA -0.194 4.146 4.340 -0.001 0.000 0.237 374 R C 2.279 178.790 176.300 0.352 0.000 1.137 374 R CA 2.076 58.408 56.100 0.388 0.000 0.951 374 R CB -0.635 29.841 30.300 0.294 0.000 0.851 374 R HN 0.543 nan 8.270 nan 0.000 0.434 375 F N 1.952 121.994 119.950 0.154 0.000 2.161 375 F HA -0.251 4.275 4.527 -0.001 0.000 0.300 375 F C 2.584 178.455 175.800 0.118 0.000 1.089 375 F CA 1.769 59.837 58.000 0.113 0.000 1.282 375 F CB -0.186 38.855 39.000 0.069 0.000 1.010 375 F HN 0.024 nan 8.300 nan 0.000 0.485 376 S N -0.622 115.166 115.700 0.147 0.000 2.442 376 S HA -0.213 4.257 4.470 -0.001 0.000 0.236 376 S C 1.635 176.113 174.600 -0.203 0.000 1.007 376 S CA 1.043 59.227 58.200 -0.026 0.000 0.965 376 S CB -1.215 62.024 63.200 0.065 0.000 0.773 376 S HN 0.378 nan 8.310 nan 0.000 0.504 377 F N 1.589 121.522 119.950 -0.028 0.000 2.776 377 F HA 0.360 4.887 4.527 -0.001 0.000 0.300 377 F C 2.167 177.919 175.800 -0.079 0.000 1.116 377 F CA 0.018 58.001 58.000 -0.028 0.000 1.375 377 F CB -0.189 38.826 39.000 0.024 0.000 1.109 377 F HN 0.259 nan 8.300 nan 0.000 0.585 378 E N 0.347 120.532 120.200 -0.025 0.000 2.065 378 E HA -0.210 4.139 4.350 -0.001 0.000 0.201 378 E C 0.675 177.234 176.600 -0.069 0.000 1.016 378 E CA 1.130 57.475 56.400 -0.090 0.000 0.818 378 E CB 0.021 29.538 29.700 -0.305 0.000 0.749 378 E HN 0.103 nan 8.360 nan 0.000 0.453 379 Q N 1.680 121.413 119.800 -0.112 0.000 2.323 379 Q HA 0.218 4.558 4.340 -0.001 0.000 0.257 379 Q C -2.210 173.765 176.000 -0.041 0.000 1.022 379 Q CA -1.696 54.062 55.803 -0.076 0.000 0.919 379 Q CB 1.045 29.725 28.738 -0.097 0.000 1.220 379 Q HN 0.223 nan 8.270 nan 0.000 0.427 380 P HA 0.121 nan 4.420 nan 0.000 0.286 380 P C -0.246 177.034 177.300 -0.033 0.000 1.269 380 P CA -0.339 62.756 63.100 -0.008 0.000 0.787 380 P CB 1.164 32.868 31.700 0.005 0.000 0.920 381 D N 1.642 122.010 120.400 -0.053 0.000 2.350 381 D HA 0.070 4.710 4.640 -0.001 0.000 0.272 381 D C 1.550 177.802 176.300 -0.080 0.000 1.204 381 D CA -0.246 53.711 54.000 -0.072 0.000 1.124 381 D CB -0.460 40.283 40.800 -0.095 0.000 1.189 381 D HN 0.319 nan 8.370 nan 0.000 0.556 382 G N -0.515 108.219 108.800 -0.110 0.000 2.402 382 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.216 382 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.216 382 G C 0.848 175.650 174.900 -0.165 0.000 1.162 382 G CA 0.380 45.410 45.100 -0.116 0.000 0.777 382 G HN 0.438 nan 8.290 nan 0.000 0.539 383 R N -0.002 120.315 120.500 -0.304 0.000 2.514 383 R HA 0.771 5.111 4.340 -0.001 0.000 0.301 383 R C -1.206 174.934 176.300 -0.267 0.000 0.962 383 R CA -0.500 55.315 56.100 -0.476 0.000 0.882 383 R CB 1.878 31.349 30.300 -1.382 0.000 1.143 383 R HN 0.107 nan 8.270 nan 0.000 0.452 384 A N 2.445 125.237 122.820 -0.047 0.000 2.435 384 A HA 0.565 4.884 4.320 -0.001 0.000 0.304 384 A C -1.108 176.581 177.584 0.174 0.000 1.064 384 A CA -0.788 51.292 52.037 0.072 0.000 0.727 384 A CB 2.076 21.112 19.000 0.061 0.000 1.284 384 A HN 0.894 nan 8.150 nan 0.000 0.415 385 Q N 0.072 119.951 119.800 0.131 0.000 2.472 385 Q HA 0.709 5.049 4.340 -0.001 0.000 0.281 385 Q C -1.802 174.087 176.000 -0.185 0.000 0.997 385 Q CA -0.941 54.854 55.803 -0.012 0.000 0.828 385 Q CB 1.687 30.409 28.738 -0.027 0.000 1.443 385 Q HN 0.701 nan 8.270 nan 0.000 0.390 386 M N 2.074 121.540 119.600 -0.224 0.000 2.035 386 M HA 0.483 4.962 4.480 -0.001 0.000 0.286 386 M C -2.790 173.344 176.300 -0.276 0.000 0.907 386 M CA -2.047 53.128 55.300 -0.209 0.000 0.935 386 M CB 1.609 34.172 32.600 -0.061 0.000 1.557 386 M HN 0.402 nan 8.290 nan 0.000 0.426 387 P HA 0.203 nan 4.420 nan 0.000 0.266 387 P C -1.009 176.274 177.300 -0.030 0.000 1.195 387 P CA 0.205 63.057 63.100 -0.413 0.000 0.768 387 P CB 0.498 31.939 31.700 -0.432 0.000 0.838 388 T N 1.935 116.474 114.554 -0.025 0.000 2.848 388 T HA 0.353 4.702 4.350 -0.001 0.000 0.285 388 T C -0.288 174.567 174.700 0.259 0.000 0.995 388 T CA -0.502 61.663 62.100 0.107 0.000 0.970 388 T CB 0.842 69.704 68.868 -0.010 0.000 0.976 388 T HN 0.135 nan 8.240 nan 0.000 0.441 389 T N 4.333 119.019 114.554 0.220 0.000 2.817 389 T HA 0.382 4.731 4.350 -0.001 0.000 0.293 389 T C -0.115 174.648 174.700 0.104 0.000 0.964 389 T CA -0.604 61.595 62.100 0.164 0.000 1.085 389 T CB 0.553 69.457 68.868 0.059 0.000 0.921 389 T HN 0.472 nan 8.240 nan 0.000 0.502 390 E N 1.761 122.023 120.200 0.104 0.000 2.317 390 E HA 0.338 4.688 4.350 -0.001 0.000 0.270 390 E C -0.265 176.368 176.600 0.055 0.000 0.885 390 E CA -1.025 55.409 56.400 0.057 0.000 0.760 390 E CB 1.767 31.485 29.700 0.031 0.000 1.227 390 E HN 0.524 nan 8.360 nan 0.000 0.434 391 R N 0.739 121.254 120.500 0.025 0.000 3.158 391 R HA -0.163 4.176 4.340 -0.001 0.000 0.244 391 R C -0.895 175.438 176.300 0.054 0.000 0.900 391 R CA 0.049 56.156 56.100 0.012 0.000 0.618 391 R CB -1.392 28.883 30.300 -0.042 0.000 1.061 391 R HN 0.243 nan 8.270 nan 0.000 0.471 392 V N 1.649 121.600 119.914 0.061 0.000 2.432 392 V HA 0.160 4.280 4.120 -0.001 0.000 0.271 392 V C 1.342 177.475 176.094 0.064 0.000 1.046 392 V CA 0.606 62.954 62.300 0.080 0.000 0.945 392 V CB 1.517 33.374 31.823 0.058 0.000 0.992 392 V HN 0.530 nan 8.190 nan 0.000 0.471 393 T N 1.745 116.355 114.554 0.093 0.000 3.339 393 T HA 0.390 4.740 4.350 -0.001 0.000 0.292 393 T C 0.031 174.743 174.700 0.020 0.000 1.012 393 T CA -0.333 61.798 62.100 0.051 0.000 0.937 393 T CB -0.322 68.593 68.868 0.079 0.000 1.164 393 T HN 0.296 nan 8.240 nan 0.000 0.509 394 L N 3.122 124.357 121.223 0.021 0.000 2.500 394 L HA 0.212 4.552 4.340 -0.001 0.000 0.272 394 L C 1.918 178.777 176.870 -0.018 0.000 1.149 394 L CA -0.085 54.749 54.840 -0.010 0.000 0.897 394 L CB 0.446 42.504 42.059 -0.002 0.000 1.178 394 L HN 0.447 nan 8.230 nan 0.000 0.473 395 T N -0.151 114.386 114.554 -0.029 0.000 3.057 395 T HA 0.149 4.498 4.350 -0.001 0.000 0.254 395 T C 0.893 175.590 174.700 -0.006 0.000 1.094 395 T CA 0.063 62.148 62.100 -0.024 0.000 1.088 395 T CB 0.253 69.102 68.868 -0.032 0.000 0.934 395 T HN 0.498 nan 8.240 nan 0.000 0.497 396 R N -0.739 119.762 120.500 0.001 0.000 2.930 396 R HA 0.670 5.009 4.340 -0.001 0.000 0.257 396 R C -0.996 175.324 176.300 0.034 0.000 1.107 396 R CA -0.919 55.198 56.100 0.029 0.000 0.999 396 R CB 1.101 31.429 30.300 0.046 0.000 1.209 396 R HN 0.111 nan 8.270 nan 0.000 0.486 397 C N 1.624 120.962 119.300 0.064 0.000 2.576 397 C HA 0.257 4.717 4.460 -0.001 0.000 0.401 397 C C -0.291 174.760 174.990 0.101 0.000 1.314 397 C CA -0.360 58.667 59.018 0.015 0.000 1.855 397 C CB -0.852 26.915 27.740 0.045 0.000 2.537 397 C HN 0.481 nan 8.230 nan 0.000 0.578 398 F N 4.823 124.646 119.950 -0.211 0.000 2.335 398 F HA 0.448 4.974 4.527 -0.001 0.000 0.365 398 F C -0.572 175.045 175.800 -0.305 0.000 1.122 398 F CA -1.446 56.458 58.000 -0.160 0.000 1.151 398 F CB -0.395 38.519 39.000 -0.143 0.000 1.282 398 F HN 0.583 nan 8.300 nan 0.000 0.513 399 Y N 5.796 125.986 120.300 -0.183 0.000 2.320 399 Y HA 0.219 4.769 4.550 -0.001 0.000 0.334 399 Y C 0.859 176.376 175.900 -0.639 0.000 1.055 399 Y CA -0.722 57.010 58.100 -0.614 0.000 1.143 399 Y CB 1.300 39.151 38.460 -1.015 0.000 1.193 399 Y HN 0.379 nan 8.280 nan 0.000 0.477 400 L N 3.006 123.924 121.223 -0.509 0.000 2.313 400 L HA 0.011 4.351 4.340 -0.001 0.000 0.214 400 L C 0.337 177.236 176.870 0.048 0.000 1.119 400 L CA 0.623 55.294 54.840 -0.281 0.000 0.809 400 L CB -1.265 40.630 42.059 -0.273 0.000 0.933 400 L HN 0.732 nan 8.230 nan 0.000 0.449 401 F N 0.267 120.263 119.950 0.076 0.000 2.829 401 F HA -0.194 4.333 4.527 -0.001 0.000 0.237 401 F C -1.560 174.328 175.800 0.148 0.000 1.017 401 F CA -0.749 57.324 58.000 0.123 0.000 0.882 401 F CB -1.921 37.144 39.000 0.109 0.000 0.795 401 F HN 0.184 nan 8.300 nan 0.000 0.848 402 P HA 0.274 nan 4.420 nan 0.000 0.267 402 P C 1.064 178.414 177.300 0.084 0.000 1.205 402 P CA 1.433 64.601 63.100 0.114 0.000 0.765 402 P CB 1.339 33.070 31.700 0.051 0.000 0.828 403 G N 1.978 110.782 108.800 0.007 0.000 2.232 403 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.226 403 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.226 403 G C 0.025 174.745 174.900 -0.300 0.000 0.996 403 G CA -0.118 44.889 45.100 -0.155 0.000 0.626 403 G HN 0.674 nan 8.290 nan 0.000 0.509 404 H N 0.000 119.118 119.070 0.079 0.000 2.539 404 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 404 H CA 0.000 56.081 56.048 0.055 0.000 1.023 404 H CB 0.000 29.782 29.762 0.033 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496