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 2hby_1_B DATA FIRST_RESID 317 DATA SEQUENCE AIKKAHIEKD FIAFCSSTPD NVSWRHPTMG SVFIGRLIEH MQEYACSCDV DATA SEQUENCE EEIFRKVRFS FEQPDGRAQM PTTARVTLTR 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 0.000 177.580 177.584 -0.006 0.000 1.274 317 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 317 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 318 I N -0.919 119.647 120.570 -0.007 0.000 2.562 318 I HA 0.925 5.095 4.170 -0.001 0.000 0.301 318 I C -0.354 175.755 176.117 -0.013 0.000 1.003 318 I CA -0.867 60.427 61.300 -0.009 0.000 1.127 318 I CB 1.932 39.927 38.000 -0.008 0.000 1.304 318 I HN 0.453 nan 8.210 nan 0.000 0.446 319 K N 3.413 123.804 120.400 -0.016 0.000 2.385 319 K HA 0.519 4.838 4.320 -0.001 0.000 0.248 319 K C -1.094 175.487 176.600 -0.032 0.000 0.955 319 K CA -0.767 55.506 56.287 -0.023 0.000 0.816 319 K CB 2.196 34.684 32.500 -0.021 0.000 1.250 319 K HN 0.501 nan 8.250 nan 0.000 0.434 320 K N 1.067 121.439 120.400 -0.046 0.000 2.218 320 K HA 0.637 4.957 4.320 -0.001 0.000 0.276 320 K C -0.980 175.562 176.600 -0.097 0.000 1.022 320 K CA -0.442 55.804 56.287 -0.069 0.000 0.946 320 K CB 1.400 33.850 32.500 -0.085 0.000 1.000 320 K HN 0.624 nan 8.250 nan 0.000 0.468 321 A N 2.597 125.358 122.820 -0.099 0.000 2.475 321 A HA 0.348 4.667 4.320 -0.001 0.000 0.301 321 A C -1.144 176.377 177.584 -0.105 0.000 1.059 321 A CA -0.856 51.119 52.037 -0.104 0.000 0.710 321 A CB 0.680 19.665 19.000 -0.025 0.000 1.288 321 A HN 0.727 nan 8.150 nan 0.000 0.408 322 H N 1.808 120.889 119.070 0.018 0.000 2.964 322 H HA 0.038 4.594 4.556 -0.001 0.000 0.328 322 H C 1.255 176.607 175.328 0.039 0.000 1.030 322 H CA 1.020 57.085 56.048 0.028 0.000 1.445 322 H CB 1.175 30.956 29.762 0.031 0.000 1.449 322 H HN 0.697 nan 8.280 nan 0.000 0.581 323 I N 1.714 122.379 120.570 0.158 0.000 2.286 323 I HA -0.143 4.027 4.170 -0.001 0.000 0.248 323 I C 0.762 176.975 176.117 0.159 0.000 1.115 323 I CA 1.352 62.724 61.300 0.120 0.000 1.392 323 I CB 0.307 38.357 38.000 0.083 0.000 1.065 323 I HN 0.561 nan 8.210 nan 0.000 0.418 324 E N 1.414 121.721 120.200 0.177 0.000 2.220 324 E HA 0.380 4.730 4.350 -0.001 0.000 0.256 324 E C -0.941 175.785 176.600 0.209 0.000 0.881 324 E CA -0.647 55.891 56.400 0.231 0.000 0.766 324 E CB 0.857 30.630 29.700 0.120 0.000 1.187 324 E HN 0.074 nan 8.360 nan 0.000 0.419 325 K N 3.259 123.808 120.400 0.248 0.000 2.568 325 K HA 0.169 4.489 4.320 -0.001 0.000 0.273 325 K C -1.314 175.291 176.600 0.008 0.000 0.951 325 K CA -0.433 55.918 56.287 0.107 0.000 0.854 325 K CB 1.163 33.692 32.500 0.048 0.000 1.424 325 K HN 0.549 nan 8.250 nan 0.000 0.427 326 D N 1.224 121.607 120.400 -0.029 0.000 2.800 326 D HA -0.206 4.434 4.640 -0.001 0.000 0.232 326 D C -0.805 175.363 176.300 -0.218 0.000 1.137 326 D CA 1.088 55.007 54.000 -0.136 0.000 0.718 326 D CB -1.245 39.433 40.800 -0.203 0.000 1.084 326 D HN 0.162 nan 8.370 nan 0.000 0.432 327 F N 0.269 120.204 119.950 -0.025 0.000 2.458 327 F HA 0.681 5.208 4.527 -0.000 0.000 0.330 327 F C 0.565 176.381 175.800 0.026 0.000 1.082 327 F CA -0.851 57.151 58.000 0.003 0.000 0.995 327 F CB 1.702 40.709 39.000 0.012 0.000 1.170 327 F HN -0.042 nan 8.300 nan 0.000 0.478 328 I N 2.113 122.862 120.570 0.298 0.000 2.644 328 I HA 0.713 4.882 4.170 -0.001 0.000 0.291 328 I C -1.543 174.763 176.117 0.315 0.000 1.180 328 I CA -0.364 61.095 61.300 0.265 0.000 1.040 328 I CB 1.371 39.504 38.000 0.221 0.000 1.255 328 I HN 0.628 nan 8.210 nan 0.000 0.422 329 A N 6.543 129.519 122.820 0.261 0.000 2.337 329 A HA 0.786 5.106 4.320 -0.001 0.000 0.329 329 A C -1.647 176.109 177.584 0.285 0.000 1.146 329 A CA -0.350 51.828 52.037 0.236 0.000 0.800 329 A CB 1.087 20.164 19.000 0.129 0.000 1.220 329 A HN 0.571 nan 8.150 nan 0.000 0.472 330 F N 2.462 122.414 119.950 0.002 0.000 2.496 330 F HA 0.517 5.044 4.527 -0.001 0.000 0.341 330 F C -0.495 175.205 175.800 -0.167 0.000 1.134 330 F CA -1.571 56.342 58.000 -0.145 0.000 0.968 330 F CB 1.005 39.685 39.000 -0.533 0.000 1.205 330 F HN 0.618 nan 8.300 nan 0.000 0.436 331 C N 2.963 122.083 119.300 -0.300 0.000 2.365 331 C HA 0.387 4.846 4.460 -0.001 0.000 0.349 331 C C 1.794 176.066 174.990 -1.196 0.000 1.191 331 C CA -0.045 58.633 59.018 -0.568 0.000 2.114 331 C CB 1.412 28.962 27.740 -0.317 0.000 2.367 331 C HN 0.890 nan 8.230 nan 0.000 0.530 332 S N 0.944 115.866 115.700 -1.296 0.000 2.447 332 S HA 0.001 4.471 4.470 -0.001 0.000 0.233 332 S C 0.584 174.630 174.600 -0.924 0.000 1.006 332 S CA 0.773 58.009 58.200 -1.606 0.000 0.957 332 S CB -0.370 62.277 63.200 -0.920 0.000 0.773 332 S HN 1.020 nan 8.310 nan 0.000 0.507 333 S N 0.329 115.659 115.700 -0.618 0.000 2.688 333 S HA 0.599 5.069 4.470 -0.001 0.000 0.275 333 S C -0.487 173.942 174.600 -0.284 0.000 1.175 333 S CA -0.611 57.343 58.200 -0.409 0.000 0.818 333 S CB 0.862 63.867 63.200 -0.326 0.000 1.157 333 S HN 0.389 nan 8.310 nan 0.000 0.482 334 T N -0.243 114.194 114.554 -0.196 0.000 2.882 334 T HA 0.596 4.946 4.350 -0.001 0.000 0.287 334 T C -2.883 171.743 174.700 -0.124 0.000 1.014 334 T CA -1.471 60.551 62.100 -0.130 0.000 1.049 334 T CB -0.259 68.558 68.868 -0.086 0.000 1.001 334 T HN 0.443 nan 8.240 nan 0.000 0.525 335 P HA 0.148 nan 4.420 nan 0.000 0.265 335 P C 0.306 177.557 177.300 -0.082 0.000 1.187 335 P CA 0.517 63.564 63.100 -0.088 0.000 0.766 335 P CB 0.134 31.794 31.700 -0.066 0.000 0.820 336 D N -0.509 119.839 120.400 -0.086 0.000 2.748 336 D HA -0.148 4.492 4.640 -0.001 0.000 0.189 336 D C -0.330 175.913 176.300 -0.095 0.000 0.982 336 D CA 1.187 55.139 54.000 -0.079 0.000 1.017 336 D CB -1.494 39.271 40.800 -0.059 0.000 1.076 336 D HN 0.545 nan 8.370 nan 0.000 0.446 337 N N -0.108 118.522 118.700 -0.117 0.000 2.384 337 N HA 0.478 5.218 4.740 -0.001 0.000 0.301 337 N C 0.061 175.449 175.510 -0.203 0.000 1.133 337 N CA -0.737 52.232 53.050 -0.135 0.000 0.853 337 N CB 2.458 40.880 38.487 -0.108 0.000 1.241 337 N HN -0.028 nan 8.380 nan 0.000 0.502 338 V N -0.851 118.907 119.914 -0.260 0.000 3.051 338 V HA 0.482 4.602 4.120 -0.001 0.000 0.306 338 V C 0.050 175.851 176.094 -0.489 0.000 1.083 338 V CA -0.167 61.876 62.300 -0.428 0.000 1.104 338 V CB 1.243 32.670 31.823 -0.660 0.000 1.027 338 V HN 0.544 nan 8.190 nan 0.000 0.483 339 S N 2.128 117.516 115.700 -0.521 0.000 2.500 339 S HA 0.633 5.103 4.470 -0.001 0.000 0.301 339 S C -1.082 173.264 174.600 -0.424 0.000 1.092 339 S CA -0.398 57.556 58.200 -0.409 0.000 1.030 339 S CB 1.216 64.245 63.200 -0.285 0.000 1.031 339 S HN 0.776 nan 8.310 nan 0.000 0.483 340 W N 2.037 123.327 121.300 -0.017 0.000 2.449 340 W HA 0.683 5.343 4.660 -0.000 0.000 0.331 340 W C 0.570 177.123 176.519 0.057 0.000 1.119 340 W CA -0.760 56.600 57.345 0.025 0.000 1.240 340 W CB 0.737 30.229 29.460 0.052 0.000 1.251 340 W HN 0.393 nan 8.180 nan 0.000 0.576 341 R N 2.404 123.094 120.500 0.316 0.000 2.510 341 R HA 0.145 4.484 4.340 -0.001 0.000 0.294 341 R C -1.068 175.358 176.300 0.211 0.000 1.056 341 R CA -0.721 55.512 56.100 0.221 0.000 0.918 341 R CB 0.976 31.354 30.300 0.130 0.000 1.187 341 R HN 0.621 nan 8.270 nan 0.000 0.437 342 H N 6.296 125.442 119.070 0.128 0.000 2.803 342 H HA 0.123 4.679 4.556 -0.001 0.000 0.330 342 H C -1.566 173.802 175.328 0.068 0.000 1.057 342 H CA -1.317 54.784 56.048 0.088 0.000 1.458 342 H CB 1.820 31.620 29.762 0.064 0.000 1.470 342 H HN 0.488 nan 8.280 nan 0.000 0.560 343 P HA -0.125 nan 4.420 nan 0.000 0.219 343 P C 0.967 178.366 177.300 0.164 0.000 1.146 343 P CA 1.548 64.694 63.100 0.077 0.000 0.808 343 P CB 0.364 32.056 31.700 -0.013 0.000 0.779 344 T N -6.051 108.707 114.554 0.340 0.000 2.987 344 T HA 0.219 4.569 4.350 -0.001 0.000 0.248 344 T C 1.711 176.480 174.700 0.114 0.000 0.997 344 T CA -0.052 62.167 62.100 0.199 0.000 1.013 344 T CB -0.398 68.570 68.868 0.167 0.000 1.077 344 T HN -0.162 nan 8.240 nan 0.000 0.483 345 M N 1.503 121.155 119.600 0.086 0.000 2.541 345 M HA 0.333 4.812 4.480 -0.001 0.000 0.252 345 M C 1.450 177.767 176.300 0.028 0.000 1.125 345 M CA 0.900 56.150 55.300 -0.083 0.000 1.091 345 M CB -0.709 31.656 32.600 -0.391 0.000 1.420 345 M HN 0.673 nan 8.290 nan 0.000 0.486 346 G N 0.247 109.117 108.800 0.116 0.000 2.610 346 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.304 346 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.304 346 G C -0.662 174.325 174.900 0.145 0.000 1.309 346 G CA -0.704 44.461 45.100 0.109 0.000 0.906 346 G HN 0.286 nan 8.290 nan 0.000 0.521 347 S N -0.171 115.606 115.700 0.129 0.000 2.531 347 S HA 0.324 4.794 4.470 -0.001 0.000 0.279 347 S C 1.859 176.573 174.600 0.190 0.000 1.305 347 S CA -0.114 58.185 58.200 0.164 0.000 1.058 347 S CB 1.546 64.834 63.200 0.147 0.000 0.899 347 S HN 1.234 nan 8.310 nan 0.000 0.493 348 V N 3.302 123.375 119.914 0.264 0.000 2.287 348 V HA -0.206 3.914 4.120 -0.001 0.000 0.248 348 V C 1.784 178.123 176.094 0.409 0.000 1.053 348 V CA 2.002 64.495 62.300 0.321 0.000 1.027 348 V CB -0.943 31.138 31.823 0.429 0.000 0.646 348 V HN 0.911 nan 8.190 nan 0.000 0.447 349 F N 0.462 120.563 119.950 0.252 0.000 2.134 349 F HA -0.148 4.379 4.527 -0.001 0.000 0.299 349 F C 2.177 178.035 175.800 0.097 0.000 1.097 349 F CA 1.457 59.553 58.000 0.159 0.000 1.264 349 F CB -0.204 38.709 39.000 -0.145 0.000 1.001 349 F HN -0.003 nan 8.300 nan 0.000 0.479 350 I N 0.853 121.360 120.570 -0.104 0.000 2.202 350 I HA -0.170 4.000 4.170 -0.001 0.000 0.242 350 I C 2.820 178.869 176.117 -0.113 0.000 1.091 350 I CA 1.559 62.737 61.300 -0.204 0.000 1.368 350 I CB -2.200 35.786 38.000 -0.023 0.000 1.058 350 I HN 0.311 nan 8.210 nan 0.000 0.410 351 G N 0.384 109.181 108.800 -0.006 0.000 2.418 351 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.217 351 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.217 351 G C 1.906 176.825 174.900 0.031 0.000 1.158 351 G CA 0.769 45.879 45.100 0.015 0.000 0.771 351 G HN 0.225 nan 8.290 nan 0.000 0.545 352 R N -0.291 120.246 120.500 0.062 0.000 2.092 352 R HA 0.096 4.436 4.340 -0.001 0.000 0.231 352 R C 2.396 178.813 176.300 0.195 0.000 1.119 352 R CA 0.921 57.107 56.100 0.144 0.000 0.970 352 R CB -0.648 29.744 30.300 0.152 0.000 0.864 352 R HN 0.366 nan 8.270 nan 0.000 0.440 353 L N 0.114 121.318 121.223 -0.032 0.000 2.027 353 L HA -0.033 4.307 4.340 -0.001 0.000 0.206 353 L C 1.866 178.787 176.870 0.086 0.000 1.074 353 L CA 1.708 56.526 54.840 -0.035 0.000 0.745 353 L CB -0.357 41.472 42.059 -0.383 0.000 0.898 353 L HN 0.240 nan 8.230 nan 0.000 0.433 354 I N -0.303 120.282 120.570 0.026 0.000 2.163 354 I HA -0.317 3.852 4.170 -0.001 0.000 0.243 354 I C 2.445 178.599 176.117 0.062 0.000 1.085 354 I CA 1.646 62.971 61.300 0.041 0.000 1.347 354 I CB -0.379 37.628 38.000 0.011 0.000 1.044 354 I HN 0.348 nan 8.210 nan 0.000 0.408 355 E N -0.227 120.014 120.200 0.069 0.000 2.058 355 E HA -0.272 4.078 4.350 -0.001 0.000 0.194 355 E C 2.142 178.747 176.600 0.008 0.000 0.997 355 E CA 1.665 58.076 56.400 0.018 0.000 0.801 355 E CB -0.142 29.558 29.700 0.001 0.000 0.746 355 E HN 0.570 nan 8.360 nan 0.000 0.450 356 H N -0.636 118.505 119.070 0.118 0.000 2.395 356 H HA 0.013 4.569 4.556 -0.001 0.000 0.299 356 H C 1.986 177.450 175.328 0.228 0.000 1.070 356 H CA 1.150 57.356 56.048 0.263 0.000 1.356 356 H CB 0.109 30.065 29.762 0.325 0.000 1.401 356 H HN 0.102 nan 8.280 nan 0.000 0.524 357 M N 0.074 119.827 119.600 0.255 0.000 2.132 357 M HA -0.186 4.294 4.480 -0.001 0.000 0.263 357 M C 1.958 178.292 176.300 0.057 0.000 1.065 357 M CA 1.508 56.900 55.300 0.153 0.000 1.122 357 M CB -0.501 32.177 32.600 0.129 0.000 1.365 357 M HN 0.396 nan 8.290 nan 0.000 0.411 358 Q N -0.140 119.670 119.800 0.017 0.000 2.135 358 Q HA -0.242 4.098 4.340 -0.001 0.000 0.204 358 Q C 1.918 177.855 176.000 -0.106 0.000 0.981 358 Q CA 1.814 57.593 55.803 -0.040 0.000 0.856 358 Q CB -0.066 28.643 28.738 -0.048 0.000 0.902 358 Q HN 0.481 nan 8.270 nan 0.000 0.425 359 E N -0.651 119.432 120.200 -0.196 0.000 2.086 359 E HA -0.122 4.228 4.350 -0.001 0.000 0.190 359 E C 0.766 177.102 176.600 -0.439 0.000 0.975 359 E CA 0.958 57.095 56.400 -0.437 0.000 0.813 359 E CB 0.166 29.386 29.700 -0.799 0.000 0.768 359 E HN 0.355 nan 8.360 nan 0.000 0.457 360 Y N -0.890 119.408 120.300 -0.002 0.000 2.444 360 Y HA 0.473 5.023 4.550 -0.001 0.000 0.249 360 Y C 1.733 177.612 175.900 -0.034 0.000 1.134 360 Y CA 0.186 58.284 58.100 -0.004 0.000 1.261 360 Y CB 0.110 38.586 38.460 0.028 0.000 1.143 360 Y HN 0.147 nan 8.280 nan 0.000 0.523 361 A N 0.126 122.984 122.820 0.063 0.000 1.978 361 A HA -0.249 4.070 4.320 -0.001 0.000 0.220 361 A C 2.214 179.779 177.584 -0.032 0.000 1.170 361 A CA 1.917 53.939 52.037 -0.025 0.000 0.636 361 A CB -1.418 17.556 19.000 -0.043 0.000 0.810 361 A HN 0.688 nan 8.150 nan 0.000 0.448 362 C N -0.999 118.302 119.300 0.001 0.000 2.440 362 C HA 0.034 4.494 4.460 -0.001 0.000 0.278 362 C C 2.756 177.770 174.990 0.039 0.000 1.295 362 C CA 1.189 60.217 59.018 0.016 0.000 1.738 362 C CB -1.234 26.514 27.740 0.013 0.000 1.987 362 C HN 0.702 nan 8.230 nan 0.000 0.492 363 S N -1.522 114.224 115.700 0.076 0.000 2.575 363 S HA 0.281 4.750 4.470 -0.001 0.000 0.230 363 S C 0.385 175.096 174.600 0.186 0.000 1.062 363 S CA 0.051 58.318 58.200 0.112 0.000 0.913 363 S CB -0.549 62.719 63.200 0.113 0.000 0.837 363 S HN 0.661 nan 8.310 nan 0.000 0.487 364 C N 3.406 122.774 119.300 0.114 0.000 2.435 364 C HA 0.711 5.171 4.460 -0.001 0.000 0.333 364 C C 0.090 174.871 174.990 -0.349 0.000 1.202 364 C CA -1.288 57.715 59.018 -0.025 0.000 1.830 364 C CB 0.917 28.622 27.740 -0.058 0.000 2.326 364 C HN 0.746 nan 8.230 nan 0.000 0.507 365 D N 0.806 120.743 120.400 -0.773 0.000 2.344 365 D HA 0.227 4.867 4.640 -0.001 0.000 0.244 365 D C 0.925 176.846 176.300 -0.633 0.000 1.134 365 D CA -0.599 52.763 54.000 -1.063 0.000 0.930 365 D CB 0.744 40.824 40.800 -1.200 0.000 1.175 365 D HN 0.175 nan 8.370 nan 0.000 0.437 366 V N 1.014 120.545 119.914 -0.639 0.000 2.324 366 V HA -0.275 3.845 4.120 -0.001 0.000 0.250 366 V C 2.258 177.780 176.094 -0.952 0.000 1.060 366 V CA 2.066 63.920 62.300 -0.744 0.000 1.042 366 V CB -0.794 30.666 31.823 -0.605 0.000 0.650 366 V HN 0.634 nan 8.190 nan 0.000 0.450 367 E N -0.477 119.352 120.200 -0.618 0.000 2.077 367 E HA -0.291 4.059 4.350 -0.001 0.000 0.193 367 E C 2.231 178.631 176.600 -0.334 0.000 0.989 367 E CA 1.586 57.718 56.400 -0.447 0.000 0.800 367 E CB -0.064 29.486 29.700 -0.250 0.000 0.746 367 E HN 0.674 nan 8.360 nan 0.000 0.452 368 E N 1.026 121.039 120.200 -0.312 0.000 2.106 368 E HA -0.131 4.218 4.350 -0.001 0.000 0.192 368 E C 1.922 178.406 176.600 -0.194 0.000 0.984 368 E CA 0.729 56.996 56.400 -0.222 0.000 0.806 368 E CB -0.152 29.420 29.700 -0.212 0.000 0.750 368 E HN 0.195 nan 8.360 nan 0.000 0.458 369 I N 0.064 120.502 120.570 -0.221 0.000 2.226 369 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 369 I C 1.698 177.876 176.117 0.101 0.000 1.100 369 I CA 0.727 61.992 61.300 -0.059 0.000 1.374 369 I CB -0.306 37.680 38.000 -0.023 0.000 1.057 369 I HN 0.133 nan 8.210 nan 0.000 0.413 370 F N 0.822 120.622 119.950 -0.249 0.000 2.171 370 F HA -0.147 4.380 4.527 -0.001 0.000 0.300 370 F C 2.655 178.304 175.800 -0.252 0.000 1.090 370 F CA 1.184 58.878 58.000 -0.511 0.000 1.293 370 F CB -1.218 37.128 39.000 -1.089 0.000 1.013 370 F HN 0.056 nan 8.300 nan 0.000 0.486 371 R N 0.895 121.402 120.500 0.011 0.000 2.081 371 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 371 R C 2.140 178.492 176.300 0.086 0.000 1.131 371 R CA 1.462 57.587 56.100 0.041 0.000 0.960 371 R CB -0.109 30.178 30.300 -0.022 0.000 0.856 371 R HN 0.215 nan 8.270 nan 0.000 0.436 372 K N -0.212 120.200 120.400 0.020 0.000 2.057 372 K HA -0.085 4.235 4.320 -0.001 0.000 0.207 372 K C 2.032 178.630 176.600 -0.003 0.000 1.049 372 K CA 1.465 57.771 56.287 0.030 0.000 0.931 372 K CB -0.048 32.410 32.500 -0.070 0.000 0.714 372 K HN 0.038 nan 8.250 nan 0.000 0.440 373 V N 1.628 121.464 119.914 -0.130 0.000 2.332 373 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 373 V C 2.280 178.564 176.094 0.316 0.000 1.055 373 V CA 1.712 63.944 62.300 -0.113 0.000 1.038 373 V CB -0.525 31.451 31.823 0.254 0.000 0.651 373 V HN 0.304 nan 8.190 nan 0.000 0.450 374 R N -1.013 119.717 120.500 0.383 0.000 2.083 374 R HA -0.188 4.152 4.340 -0.001 0.000 0.237 374 R C 2.281 178.783 176.300 0.336 0.000 1.137 374 R CA 2.099 58.427 56.100 0.379 0.000 0.951 374 R CB -0.590 29.891 30.300 0.302 0.000 0.851 374 R HN 0.556 nan 8.270 nan 0.000 0.434 375 F N 1.819 121.857 119.950 0.146 0.000 2.171 375 F HA -0.228 4.298 4.527 -0.001 0.000 0.300 375 F C 2.537 178.405 175.800 0.113 0.000 1.090 375 F CA 1.686 59.752 58.000 0.110 0.000 1.293 375 F CB -0.141 38.900 39.000 0.067 0.000 1.013 375 F HN 0.014 nan 8.300 nan 0.000 0.486 376 S N -0.680 115.080 115.700 0.102 0.000 2.442 376 S HA -0.202 4.268 4.470 -0.001 0.000 0.236 376 S C 1.552 176.023 174.600 -0.215 0.000 1.007 376 S CA 0.909 59.074 58.200 -0.058 0.000 0.965 376 S CB -1.179 62.051 63.200 0.050 0.000 0.773 376 S HN 0.359 nan 8.310 nan 0.000 0.504 377 F N 1.750 121.683 119.950 -0.028 0.000 2.765 377 F HA 0.389 4.916 4.527 -0.001 0.000 0.302 377 F C 2.233 177.994 175.800 -0.066 0.000 1.111 377 F CA -0.461 57.530 58.000 -0.016 0.000 1.359 377 F CB -0.086 38.937 39.000 0.039 0.000 1.097 377 F HN 0.194 nan 8.300 nan 0.000 0.577 378 E N 0.148 120.327 120.200 -0.035 0.000 2.070 378 E HA -0.173 4.176 4.350 -0.001 0.000 0.197 378 E C 0.670 177.234 176.600 -0.058 0.000 1.004 378 E CA 0.940 57.284 56.400 -0.094 0.000 0.805 378 E CB -0.017 29.483 29.700 -0.333 0.000 0.744 378 E HN 0.285 nan 8.360 nan 0.000 0.451 379 Q N 1.500 121.244 119.800 -0.093 0.000 2.337 379 Q HA 0.218 4.557 4.340 -0.001 0.000 0.255 379 Q C -2.213 173.779 176.000 -0.013 0.000 0.997 379 Q CA -1.523 54.247 55.803 -0.055 0.000 0.925 379 Q CB 0.788 29.480 28.738 -0.076 0.000 1.212 379 Q HN 0.102 nan 8.270 nan 0.000 0.436 380 P HA 0.103 nan 4.420 nan 0.000 0.281 380 P C -0.351 176.948 177.300 -0.002 0.000 1.252 380 P CA -0.230 62.885 63.100 0.026 0.000 0.778 380 P CB 1.079 32.799 31.700 0.033 0.000 0.895 381 D N 1.192 121.583 120.400 -0.016 0.000 2.538 381 D HA 0.136 4.775 4.640 -0.001 0.000 0.262 381 D C 1.343 177.599 176.300 -0.074 0.000 1.186 381 D CA -0.530 53.440 54.000 -0.050 0.000 1.090 381 D CB -0.063 40.695 40.800 -0.071 0.000 1.187 381 D HN 0.315 nan 8.370 nan 0.000 0.614 382 G N -1.014 107.714 108.800 -0.119 0.000 2.443 382 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.219 382 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.219 382 G C 0.809 175.541 174.900 -0.279 0.000 1.131 382 G CA 0.201 45.209 45.100 -0.154 0.000 0.775 382 G HN 0.291 nan 8.290 nan 0.000 0.547 383 R N 0.323 120.567 120.500 -0.426 0.000 2.443 383 R HA 0.553 4.892 4.340 -0.001 0.000 0.287 383 R C -0.616 175.456 176.300 -0.381 0.000 1.425 383 R CA -0.349 55.207 56.100 -0.908 0.000 1.300 383 R CB 1.571 30.856 30.300 -1.693 0.000 1.129 383 R HN 0.186 nan 8.270 nan 0.000 0.577 384 A N 2.608 125.482 122.820 0.089 0.000 2.312 384 A HA 0.573 4.893 4.320 -0.001 0.000 0.328 384 A C -0.517 177.273 177.584 0.345 0.000 1.158 384 A CA -0.522 51.642 52.037 0.212 0.000 0.821 384 A CB 0.992 20.072 19.000 0.133 0.000 1.170 384 A HN 0.665 nan 8.150 nan 0.000 0.490 385 Q N 0.304 120.228 119.800 0.207 0.000 2.472 385 Q HA 0.653 4.993 4.340 -0.001 0.000 0.281 385 Q C -1.706 174.187 176.000 -0.178 0.000 0.997 385 Q CA -0.909 54.888 55.803 -0.009 0.000 0.828 385 Q CB 1.572 30.259 28.738 -0.085 0.000 1.443 385 Q HN 0.550 nan 8.270 nan 0.000 0.390 386 M N 2.259 121.731 119.600 -0.214 0.000 1.999 386 M HA 0.478 4.957 4.480 -0.001 0.000 0.299 386 M C -2.774 173.360 176.300 -0.276 0.000 0.900 386 M CA -2.136 53.050 55.300 -0.190 0.000 0.904 386 M CB 1.456 34.025 32.600 -0.053 0.000 1.477 386 M HN 0.398 nan 8.290 nan 0.000 0.403 387 P HA 0.191 nan 4.420 nan 0.000 0.266 387 P C -1.022 176.214 177.300 -0.105 0.000 1.195 387 P CA 0.202 63.011 63.100 -0.485 0.000 0.768 387 P CB 0.469 31.841 31.700 -0.546 0.000 0.838 388 T N 1.721 116.209 114.554 -0.110 0.000 2.848 388 T HA 0.342 4.691 4.350 -0.001 0.000 0.285 388 T C -0.292 174.572 174.700 0.272 0.000 0.995 388 T CA -0.524 61.627 62.100 0.086 0.000 0.970 388 T CB 0.813 69.663 68.868 -0.029 0.000 0.976 388 T HN 0.129 nan 8.240 nan 0.000 0.441 389 T N 3.095 117.819 114.554 0.282 0.000 2.832 389 T HA 0.644 4.993 4.350 -0.001 0.000 0.296 389 T C -0.016 174.762 174.700 0.129 0.000 0.968 389 T CA -0.407 61.827 62.100 0.224 0.000 1.107 389 T CB 0.670 69.608 68.868 0.116 0.000 0.916 389 T HN 0.823 nan 8.240 nan 0.000 0.517 390 A N 3.187 126.079 122.820 0.121 0.000 2.498 390 A HA 0.792 5.112 4.320 -0.001 0.000 0.298 390 A C 0.239 177.859 177.584 0.059 0.000 1.075 390 A CA -0.959 51.116 52.037 0.064 0.000 0.714 390 A CB 0.880 19.899 19.000 0.031 0.000 1.299 390 A HN 0.823 nan 8.150 nan 0.000 0.407 391 R N -0.149 120.367 120.500 0.026 0.000 3.205 391 R HA -0.127 4.212 4.340 -0.001 0.000 0.249 391 R C -0.984 175.347 176.300 0.051 0.000 0.937 391 R CA 0.614 56.719 56.100 0.009 0.000 0.641 391 R CB -1.868 28.407 30.300 -0.043 0.000 1.114 391 R HN 0.627 nan 8.270 nan 0.000 0.451 392 V N 1.452 121.401 119.914 0.058 0.000 2.432 392 V HA 0.200 4.320 4.120 -0.001 0.000 0.271 392 V C 1.331 177.460 176.094 0.058 0.000 1.046 392 V CA 0.571 62.916 62.300 0.075 0.000 0.945 392 V CB 1.487 33.343 31.823 0.055 0.000 0.992 392 V HN 0.517 nan 8.190 nan 0.000 0.471 393 T N 1.747 116.354 114.554 0.087 0.000 3.252 393 T HA 0.396 4.745 4.350 -0.001 0.000 0.286 393 T C 0.053 174.766 174.700 0.021 0.000 1.013 393 T CA -0.324 61.806 62.100 0.050 0.000 0.914 393 T CB -0.314 68.604 68.868 0.083 0.000 1.131 393 T HN 0.303 nan 8.240 nan 0.000 0.529 394 L N 3.068 124.300 121.223 0.016 0.000 2.477 394 L HA 0.233 4.572 4.340 -0.001 0.000 0.272 394 L C 1.872 178.731 176.870 -0.018 0.000 1.157 394 L CA -0.109 54.721 54.840 -0.016 0.000 0.889 394 L CB 0.499 42.548 42.059 -0.016 0.000 1.158 394 L HN 0.429 nan 8.230 nan 0.000 0.473 395 T N -0.250 114.291 114.554 -0.023 0.000 3.065 395 T HA 0.185 4.535 4.350 -0.001 0.000 0.252 395 T C 0.877 175.578 174.700 0.001 0.000 1.099 395 T CA -0.017 62.074 62.100 -0.015 0.000 1.063 395 T CB 0.285 69.143 68.868 -0.016 0.000 0.948 395 T HN 0.509 nan 8.240 nan 0.000 0.506 396 R N -0.794 119.709 120.500 0.005 0.000 2.905 396 R HA 0.659 4.999 4.340 -0.001 0.000 0.260 396 R C -1.032 175.290 176.300 0.037 0.000 1.086 396 R CA -0.967 55.153 56.100 0.033 0.000 0.978 396 R CB 1.240 31.571 30.300 0.051 0.000 1.215 396 R HN 0.113 nan 8.270 nan 0.000 0.480 397 C N 1.638 120.981 119.300 0.072 0.000 2.514 397 C HA 0.258 4.717 4.460 -0.001 0.000 0.392 397 C C -0.217 174.836 174.990 0.106 0.000 1.294 397 C CA -0.378 58.655 59.018 0.025 0.000 1.957 397 C CB -0.811 26.966 27.740 0.062 0.000 2.541 397 C HN 0.477 nan 8.230 nan 0.000 0.569 398 F N 4.726 124.547 119.950 -0.215 0.000 2.334 398 F HA 0.431 4.958 4.527 -0.001 0.000 0.365 398 F C -0.490 175.118 175.800 -0.320 0.000 1.124 398 F CA -1.330 56.566 58.000 -0.173 0.000 1.166 398 F CB -0.414 38.490 39.000 -0.161 0.000 1.355 398 F HN 0.578 nan 8.300 nan 0.000 0.532 399 Y N 5.744 125.918 120.300 -0.209 0.000 2.320 399 Y HA 0.209 4.759 4.550 -0.001 0.000 0.334 399 Y C 0.860 176.369 175.900 -0.651 0.000 1.055 399 Y CA -0.749 56.990 58.100 -0.602 0.000 1.143 399 Y CB 1.293 39.183 38.460 -0.951 0.000 1.193 399 Y HN 0.363 nan 8.280 nan 0.000 0.477 400 L N 2.770 123.676 121.223 -0.528 0.000 2.240 400 L HA -0.009 4.331 4.340 -0.001 0.000 0.211 400 L C 0.395 177.276 176.870 0.018 0.000 1.106 400 L CA 0.713 55.358 54.840 -0.325 0.000 0.793 400 L CB -1.181 40.703 42.059 -0.292 0.000 0.927 400 L HN 0.732 nan 8.230 nan 0.000 0.446 401 F N 0.195 120.179 119.950 0.058 0.000 2.738 401 F HA -0.189 4.338 4.527 -0.001 0.000 0.232 401 F C -1.581 174.264 175.800 0.074 0.000 1.025 401 F CA -0.830 57.238 58.000 0.114 0.000 0.895 401 F CB -1.947 37.150 39.000 0.162 0.000 0.839 401 F HN 0.173 nan 8.300 nan 0.000 0.850 402 P HA 0.262 nan 4.420 nan 0.000 0.268 402 P C 1.075 178.342 177.300 -0.054 0.000 1.204 402 P CA 1.407 64.528 63.100 0.034 0.000 0.768 402 P CB 1.307 33.005 31.700 -0.003 0.000 0.842 403 G N 1.619 110.364 108.800 -0.091 0.000 2.213 403 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.236 403 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.236 403 G C 0.037 174.753 174.900 -0.307 0.000 0.991 403 G CA 0.043 45.005 45.100 -0.229 0.000 0.629 403 G HN 0.715 nan 8.290 nan 0.000 0.517 404 H N 0.000 119.113 119.070 0.072 0.000 2.539 404 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 404 H CA 0.000 56.078 56.048 0.049 0.000 1.023 404 H CB 0.000 29.776 29.762 0.024 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496