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 1rww_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 0.000 177.580 177.584 -0.007 0.000 1.274 317 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 317 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 318 I N -0.467 120.098 120.570 -0.008 0.000 2.428 318 I HA 0.757 4.927 4.170 -0.001 0.000 0.296 318 I C -0.036 176.072 176.117 -0.013 0.000 0.985 318 I CA -0.538 60.757 61.300 -0.010 0.000 1.260 318 I CB 1.524 39.518 38.000 -0.009 0.000 1.389 318 I HN 0.541 nan 8.210 nan 0.000 0.484 319 K N 4.042 124.432 120.400 -0.017 0.000 2.385 319 K HA 0.512 4.831 4.320 -0.001 0.000 0.248 319 K C -0.956 175.625 176.600 -0.032 0.000 0.955 319 K CA -1.043 55.230 56.287 -0.024 0.000 0.816 319 K CB 2.186 34.673 32.500 -0.022 0.000 1.250 319 K HN 0.588 nan 8.250 nan 0.000 0.434 320 K N 0.888 121.259 120.400 -0.047 0.000 2.218 320 K HA 0.395 4.715 4.320 -0.001 0.000 0.276 320 K C -0.798 175.745 176.600 -0.094 0.000 1.022 320 K CA -0.305 55.941 56.287 -0.068 0.000 0.946 320 K CB 1.440 33.890 32.500 -0.084 0.000 1.000 320 K HN 0.560 nan 8.250 nan 0.000 0.468 321 A N 2.482 125.247 122.820 -0.091 0.000 2.435 321 A HA 0.357 4.677 4.320 -0.001 0.000 0.304 321 A C -1.112 176.415 177.584 -0.095 0.000 1.064 321 A CA -0.861 51.121 52.037 -0.092 0.000 0.727 321 A CB 0.625 19.613 19.000 -0.021 0.000 1.284 321 A HN 0.721 nan 8.150 nan 0.000 0.415 322 H N 1.917 120.995 119.070 0.014 0.000 2.964 322 H HA 0.022 4.578 4.556 -0.001 0.000 0.328 322 H C 1.246 176.594 175.328 0.034 0.000 1.030 322 H CA 0.977 57.039 56.048 0.024 0.000 1.445 322 H CB 1.132 30.910 29.762 0.027 0.000 1.449 322 H HN 0.706 nan 8.280 nan 0.000 0.581 323 I N 1.696 122.359 120.570 0.155 0.000 2.361 323 I HA -0.146 4.024 4.170 -0.001 0.000 0.251 323 I C 0.682 176.891 176.117 0.154 0.000 1.133 323 I CA 1.355 62.725 61.300 0.117 0.000 1.413 323 I CB 0.291 38.342 38.000 0.085 0.000 1.073 323 I HN 0.563 nan 8.210 nan 0.000 0.424 324 E N 1.240 121.547 120.200 0.178 0.000 2.244 324 E HA 0.408 4.758 4.350 -0.001 0.000 0.260 324 E C -1.003 175.717 176.600 0.200 0.000 0.884 324 E CA -0.695 55.848 56.400 0.239 0.000 0.777 324 E CB 0.961 30.764 29.700 0.171 0.000 1.197 324 E HN 0.065 nan 8.360 nan 0.000 0.416 325 K N 3.102 123.624 120.400 0.203 0.000 2.587 325 K HA 0.167 4.487 4.320 -0.001 0.000 0.276 325 K C -1.383 175.180 176.600 -0.062 0.000 0.956 325 K CA -0.422 55.904 56.287 0.065 0.000 0.857 325 K CB 1.144 33.657 32.500 0.021 0.000 1.431 325 K HN 0.577 nan 8.250 nan 0.000 0.420 326 D N 1.233 121.595 120.400 -0.064 0.000 2.800 326 D HA -0.207 4.433 4.640 -0.001 0.000 0.232 326 D C -0.791 175.373 176.300 -0.226 0.000 1.137 326 D CA 1.086 54.995 54.000 -0.153 0.000 0.718 326 D CB -1.233 39.438 40.800 -0.214 0.000 1.084 326 D HN 0.141 nan 8.370 nan 0.000 0.432 327 F N 0.311 120.251 119.950 -0.016 0.000 2.458 327 F HA 0.689 5.215 4.527 -0.000 0.000 0.330 327 F C 0.543 176.365 175.800 0.036 0.000 1.082 327 F CA -0.957 57.050 58.000 0.013 0.000 0.995 327 F CB 1.718 40.728 39.000 0.018 0.000 1.170 327 F HN -0.006 nan 8.300 nan 0.000 0.478 328 I N 2.203 122.972 120.570 0.333 0.000 2.627 328 I HA 0.672 4.842 4.170 -0.001 0.000 0.288 328 I C -1.501 174.807 176.117 0.318 0.000 1.202 328 I CA -0.289 61.176 61.300 0.275 0.000 1.050 328 I CB 1.153 39.291 38.000 0.230 0.000 1.264 328 I HN 0.618 nan 8.210 nan 0.000 0.429 329 A N 6.601 129.569 122.820 0.247 0.000 2.306 329 A HA 0.755 5.074 4.320 -0.001 0.000 0.314 329 A C -1.443 176.310 177.584 0.282 0.000 1.164 329 A CA -0.306 51.863 52.037 0.220 0.000 0.822 329 A CB 0.815 19.880 19.000 0.109 0.000 1.130 329 A HN 0.604 nan 8.150 nan 0.000 0.496 330 F N 2.730 122.681 119.950 0.001 0.000 2.500 330 F HA 0.480 5.007 4.527 -0.001 0.000 0.349 330 F C -0.360 175.325 175.800 -0.192 0.000 1.127 330 F CA -1.572 56.337 58.000 -0.151 0.000 0.998 330 F CB 0.788 39.475 39.000 -0.522 0.000 1.237 330 F HN 0.614 nan 8.300 nan 0.000 0.439 331 C N 2.513 121.666 119.300 -0.247 0.000 2.362 331 C HA 0.413 4.872 4.460 -0.001 0.000 0.363 331 C C 1.792 176.076 174.990 -1.177 0.000 1.220 331 C CA 0.023 58.716 59.018 -0.542 0.000 2.379 331 C CB 1.433 28.992 27.740 -0.301 0.000 2.351 331 C HN 0.874 nan 8.230 nan 0.000 0.582 332 S N 0.424 115.395 115.700 -1.215 0.000 2.470 332 S HA 0.061 4.531 4.470 -0.001 0.000 0.225 332 S C 0.501 174.581 174.600 -0.866 0.000 1.006 332 S CA 0.448 57.721 58.200 -1.546 0.000 0.934 332 S CB -0.310 62.328 63.200 -0.936 0.000 0.778 332 S HN 0.975 nan 8.310 nan 0.000 0.517 333 S N 0.761 116.116 115.700 -0.575 0.000 2.671 333 S HA 0.618 5.088 4.470 -0.001 0.000 0.277 333 S C -0.472 173.967 174.600 -0.268 0.000 1.165 333 S CA -0.660 57.313 58.200 -0.378 0.000 0.822 333 S CB 0.971 63.990 63.200 -0.301 0.000 1.150 333 S HN 0.369 nan 8.310 nan 0.000 0.479 334 T N -0.445 113.998 114.554 -0.185 0.000 2.904 334 T HA 0.584 4.933 4.350 -0.001 0.000 0.290 334 T C -2.837 171.793 174.700 -0.118 0.000 1.018 334 T CA -1.487 60.538 62.100 -0.124 0.000 1.075 334 T CB -0.307 68.511 68.868 -0.082 0.000 0.986 334 T HN 0.439 nan 8.240 nan 0.000 0.523 335 P HA 0.089 nan 4.420 nan 0.000 0.266 335 P C 0.328 177.581 177.300 -0.079 0.000 1.186 335 P CA 0.647 63.696 63.100 -0.085 0.000 0.767 335 P CB 0.113 31.774 31.700 -0.064 0.000 0.820 336 D N -0.915 119.436 120.400 -0.082 0.000 2.653 336 D HA -0.156 4.484 4.640 -0.001 0.000 0.184 336 D C -0.315 175.930 176.300 -0.092 0.000 0.993 336 D CA 1.303 55.257 54.000 -0.076 0.000 1.027 336 D CB -1.606 39.161 40.800 -0.056 0.000 1.089 336 D HN 0.548 nan 8.370 nan 0.000 0.447 337 N N -0.163 118.469 118.700 -0.113 0.000 2.384 337 N HA 0.502 5.241 4.740 -0.001 0.000 0.301 337 N C 0.018 175.407 175.510 -0.203 0.000 1.133 337 N CA -0.727 52.242 53.050 -0.134 0.000 0.853 337 N CB 2.517 40.941 38.487 -0.105 0.000 1.241 337 N HN 0.003 nan 8.380 nan 0.000 0.502 338 V N -1.055 118.697 119.914 -0.271 0.000 3.003 338 V HA 0.557 4.677 4.120 -0.001 0.000 0.305 338 V C -0.083 175.714 176.094 -0.495 0.000 1.078 338 V CA -0.212 61.830 62.300 -0.430 0.000 1.083 338 V CB 1.322 32.751 31.823 -0.658 0.000 1.039 338 V HN 0.576 nan 8.190 nan 0.000 0.481 339 S N 2.193 117.593 115.700 -0.500 0.000 2.500 339 S HA 0.618 5.088 4.470 -0.001 0.000 0.301 339 S C -1.034 173.339 174.600 -0.378 0.000 1.092 339 S CA -0.396 57.573 58.200 -0.386 0.000 1.030 339 S CB 1.151 64.199 63.200 -0.254 0.000 1.031 339 S HN 0.786 nan 8.310 nan 0.000 0.483 340 W N 1.899 123.199 121.300 -0.000 0.000 2.359 340 W HA 0.703 5.363 4.660 -0.000 0.000 0.344 340 W C 0.678 177.236 176.519 0.065 0.000 1.170 340 W CA -0.701 56.666 57.345 0.037 0.000 1.296 340 W CB 0.648 30.146 29.460 0.062 0.000 1.197 340 W HN 0.355 nan 8.180 nan 0.000 0.618 341 R N 1.483 122.182 120.500 0.331 0.000 2.535 341 R HA 0.192 4.532 4.340 -0.001 0.000 0.274 341 R C -1.760 174.670 176.300 0.216 0.000 1.090 341 R CA -0.990 55.242 56.100 0.220 0.000 0.930 341 R CB 1.377 31.752 30.300 0.124 0.000 1.223 341 R HN 0.742 nan 8.270 nan 0.000 0.441 342 H N 4.769 123.908 119.070 0.115 0.000 2.467 342 H HA 0.323 4.878 4.556 -0.001 0.000 0.326 342 H C -1.742 173.623 175.328 0.061 0.000 1.094 342 H CA -1.858 54.240 56.048 0.083 0.000 1.253 342 H CB 1.942 31.744 29.762 0.066 0.000 1.439 342 H HN 0.357 nan 8.280 nan 0.000 0.479 343 P HA -0.140 nan 4.420 nan 0.000 0.219 343 P C 0.826 178.204 177.300 0.129 0.000 1.146 343 P CA 1.711 64.817 63.100 0.010 0.000 0.808 343 P CB 0.361 32.011 31.700 -0.084 0.000 0.779 344 T N -6.935 107.820 114.554 0.334 0.000 2.959 344 T HA 0.251 4.600 4.350 -0.001 0.000 0.254 344 T C 1.404 176.207 174.700 0.171 0.000 1.003 344 T CA -0.000 62.240 62.100 0.233 0.000 0.950 344 T CB -0.370 68.618 68.868 0.199 0.000 1.090 344 T HN -0.076 nan 8.240 nan 0.000 0.503 345 M N 0.972 120.700 119.600 0.213 0.000 2.367 345 M HA 0.395 4.875 4.480 -0.001 0.000 0.256 345 M C 1.434 177.773 176.300 0.065 0.000 1.091 345 M CA 0.610 55.910 55.300 -0.000 0.000 1.049 345 M CB 0.447 32.871 32.600 -0.294 0.000 1.406 345 M HN 0.608 nan 8.290 nan 0.000 0.498 346 G N 0.829 109.709 108.800 0.133 0.000 2.508 346 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.220 346 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.220 346 G C -0.668 174.314 174.900 0.137 0.000 1.287 346 G CA -0.662 44.504 45.100 0.109 0.000 0.916 346 G HN 0.307 nan 8.290 nan 0.000 0.574 347 S N -0.317 115.454 115.700 0.118 0.000 2.562 347 S HA 0.440 4.909 4.470 -0.001 0.000 0.275 347 S C 1.642 176.348 174.600 0.177 0.000 1.281 347 S CA -0.095 58.195 58.200 0.151 0.000 1.045 347 S CB 1.706 64.988 63.200 0.137 0.000 0.962 347 S HN 1.131 nan 8.310 nan 0.000 0.503 348 V N 2.694 122.757 119.914 0.249 0.000 2.343 348 V HA -0.166 3.954 4.120 -0.001 0.000 0.247 348 V C 1.782 178.111 176.094 0.391 0.000 1.051 348 V CA 1.847 64.329 62.300 0.304 0.000 1.036 348 V CB -0.834 31.229 31.823 0.399 0.000 0.654 348 V HN 0.901 nan 8.190 nan 0.000 0.451 349 F N 0.602 120.682 119.950 0.216 0.000 2.102 349 F HA -0.158 4.369 4.527 -0.001 0.000 0.298 349 F C 2.204 178.054 175.800 0.084 0.000 1.105 349 F CA 1.518 59.597 58.000 0.133 0.000 1.239 349 F CB -0.273 38.640 39.000 -0.144 0.000 0.991 349 F HN -0.000 nan 8.300 nan 0.000 0.474 350 I N 1.019 121.507 120.570 -0.136 0.000 2.179 350 I HA -0.214 3.956 4.170 -0.001 0.000 0.242 350 I C 2.821 178.856 176.117 -0.138 0.000 1.088 350 I CA 1.614 62.775 61.300 -0.232 0.000 1.357 350 I CB -2.252 35.725 38.000 -0.040 0.000 1.051 350 I HN 0.331 nan 8.210 nan 0.000 0.409 351 G N 0.292 109.079 108.800 -0.022 0.000 2.418 351 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.217 351 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.217 351 G C 1.906 176.818 174.900 0.020 0.000 1.158 351 G CA 0.821 45.924 45.100 0.006 0.000 0.771 351 G HN 0.230 nan 8.290 nan 0.000 0.545 352 R N -0.291 120.236 120.500 0.045 0.000 2.092 352 R HA 0.102 4.442 4.340 -0.001 0.000 0.231 352 R C 2.392 178.794 176.300 0.169 0.000 1.119 352 R CA 0.905 57.078 56.100 0.122 0.000 0.970 352 R CB -0.604 29.773 30.300 0.128 0.000 0.864 352 R HN 0.376 nan 8.270 nan 0.000 0.440 353 L N -0.024 121.163 121.223 -0.060 0.000 2.056 353 L HA 0.005 4.344 4.340 -0.001 0.000 0.207 353 L C 1.835 178.744 176.870 0.064 0.000 1.078 353 L CA 1.608 56.411 54.840 -0.062 0.000 0.749 353 L CB -0.238 41.569 42.059 -0.420 0.000 0.901 353 L HN 0.222 nan 8.230 nan 0.000 0.433 354 I N -0.415 120.163 120.570 0.013 0.000 2.179 354 I HA -0.302 3.868 4.170 -0.001 0.000 0.242 354 I C 2.422 178.574 176.117 0.059 0.000 1.088 354 I CA 1.476 62.797 61.300 0.035 0.000 1.357 354 I CB -0.338 37.666 38.000 0.007 0.000 1.051 354 I HN 0.324 nan 8.210 nan 0.000 0.409 355 E N -0.005 120.236 120.200 0.068 0.000 2.038 355 E HA -0.273 4.077 4.350 -0.001 0.000 0.195 355 E C 2.156 178.772 176.600 0.027 0.000 1.000 355 E CA 1.761 58.175 56.400 0.024 0.000 0.803 355 E CB -0.086 29.622 29.700 0.014 0.000 0.750 355 E HN 0.533 nan 8.360 nan 0.000 0.448 356 H N -1.013 118.137 119.070 0.135 0.000 2.395 356 H HA -0.027 4.528 4.556 -0.001 0.000 0.299 356 H C 1.902 177.383 175.328 0.255 0.000 1.070 356 H CA 1.241 57.463 56.048 0.290 0.000 1.356 356 H CB 0.102 30.048 29.762 0.307 0.000 1.401 356 H HN 0.116 nan 8.280 nan 0.000 0.524 357 M N 0.293 120.053 119.600 0.268 0.000 2.086 357 M HA -0.198 4.281 4.480 -0.001 0.000 0.261 357 M C 2.088 178.432 176.300 0.072 0.000 1.067 357 M CA 1.573 56.971 55.300 0.163 0.000 1.116 357 M CB -0.954 31.724 32.600 0.130 0.000 1.348 357 M HN 0.371 nan 8.290 nan 0.000 0.407 358 Q N -0.343 119.475 119.800 0.031 0.000 2.096 358 Q HA -0.246 4.094 4.340 -0.001 0.000 0.204 358 Q C 1.997 177.938 176.000 -0.098 0.000 0.982 358 Q CA 1.979 57.764 55.803 -0.029 0.000 0.850 358 Q CB -0.076 28.640 28.738 -0.038 0.000 0.901 358 Q HN 0.456 nan 8.270 nan 0.000 0.422 359 E N -0.885 119.202 120.200 -0.189 0.000 2.122 359 E HA -0.110 4.240 4.350 -0.001 0.000 0.190 359 E C 0.715 177.018 176.600 -0.494 0.000 0.977 359 E CA 1.021 57.153 56.400 -0.447 0.000 0.820 359 E CB 0.169 29.406 29.700 -0.771 0.000 0.770 359 E HN 0.393 nan 8.360 nan 0.000 0.462 360 Y N -1.040 119.251 120.300 -0.014 0.000 2.430 360 Y HA 0.478 5.028 4.550 -0.001 0.000 0.248 360 Y C 1.781 177.652 175.900 -0.048 0.000 1.108 360 Y CA 0.207 58.296 58.100 -0.018 0.000 1.264 360 Y CB 0.000 38.466 38.460 0.010 0.000 1.172 360 Y HN 0.127 nan 8.280 nan 0.000 0.520 361 A N 0.174 123.028 122.820 0.057 0.000 1.986 361 A HA -0.276 4.043 4.320 -0.001 0.000 0.220 361 A C 2.157 179.714 177.584 -0.045 0.000 1.171 361 A CA 2.039 54.059 52.037 -0.029 0.000 0.640 361 A CB -1.414 17.568 19.000 -0.031 0.000 0.811 361 A HN 0.699 nan 8.150 nan 0.000 0.451 362 C N -1.336 117.962 119.300 -0.003 0.000 2.481 362 C HA 0.213 4.673 4.460 -0.001 0.000 0.275 362 C C 2.508 177.519 174.990 0.035 0.000 1.419 362 C CA 0.864 59.892 59.018 0.017 0.000 1.773 362 C CB -1.060 26.696 27.740 0.027 0.000 1.862 362 C HN 0.701 nan 8.230 nan 0.000 0.530 363 S N -1.372 114.366 115.700 0.063 0.000 2.593 363 S HA 0.315 4.785 4.470 -0.001 0.000 0.235 363 S C 0.313 175.010 174.600 0.162 0.000 1.059 363 S CA 0.098 58.362 58.200 0.106 0.000 0.953 363 S CB -0.486 62.779 63.200 0.107 0.000 0.897 363 S HN 0.669 nan 8.310 nan 0.000 0.507 364 C N 2.958 122.287 119.300 0.050 0.000 2.614 364 C HA 0.760 5.220 4.460 -0.001 0.000 0.320 364 C C -0.178 174.449 174.990 -0.606 0.000 1.200 364 C CA -1.309 57.619 59.018 -0.150 0.000 1.700 364 C CB 1.190 28.852 27.740 -0.129 0.000 2.275 364 C HN 0.717 nan 8.230 nan 0.000 0.492 365 D N 0.197 119.965 120.400 -1.054 0.000 2.358 365 D HA 0.278 4.918 4.640 -0.001 0.000 0.244 365 D C 1.169 177.072 176.300 -0.663 0.000 1.163 365 D CA -0.546 52.778 54.000 -1.128 0.000 0.945 365 D CB 0.742 40.899 40.800 -1.071 0.000 1.152 365 D HN 0.453 nan 8.370 nan 0.000 0.451 366 V N -1.081 118.452 119.914 -0.635 0.000 2.490 366 V HA -0.221 3.898 4.120 -0.001 0.000 0.250 366 V C 1.870 177.345 176.094 -1.032 0.000 1.061 366 V CA 1.832 63.679 62.300 -0.754 0.000 1.064 366 V CB -1.009 30.402 31.823 -0.687 0.000 0.670 366 V HN 0.696 nan 8.190 nan 0.000 0.461 367 E N 0.296 120.088 120.200 -0.681 0.000 2.051 367 E HA -0.228 4.122 4.350 -0.001 0.000 0.192 367 E C 2.317 178.696 176.600 -0.368 0.000 0.991 367 E CA 1.706 57.801 56.400 -0.508 0.000 0.799 367 E CB -0.149 29.384 29.700 -0.278 0.000 0.748 367 E HN 0.785 nan 8.360 nan 0.000 0.449 368 E N 0.188 120.189 120.200 -0.330 0.000 2.058 368 E HA -0.215 4.135 4.350 -0.001 0.000 0.194 368 E C 2.159 178.631 176.600 -0.213 0.000 0.997 368 E CA 1.172 57.428 56.400 -0.242 0.000 0.801 368 E CB -0.110 29.445 29.700 -0.242 0.000 0.746 368 E HN 0.315 nan 8.360 nan 0.000 0.450 369 I N 0.572 121.001 120.570 -0.235 0.000 2.208 369 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 369 I C 2.064 178.244 176.117 0.105 0.000 1.097 369 I CA 0.901 62.162 61.300 -0.065 0.000 1.363 369 I CB -0.268 37.727 38.000 -0.008 0.000 1.051 369 I HN 0.075 nan 8.210 nan 0.000 0.413 370 F N 0.860 120.664 119.950 -0.244 0.000 2.171 370 F HA -0.150 4.376 4.527 -0.001 0.000 0.300 370 F C 2.653 178.308 175.800 -0.242 0.000 1.090 370 F CA 1.179 58.888 58.000 -0.486 0.000 1.293 370 F CB -1.220 37.134 39.000 -1.077 0.000 1.013 370 F HN 0.077 nan 8.300 nan 0.000 0.486 371 R N 0.897 121.403 120.500 0.010 0.000 2.081 371 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 371 R C 2.111 178.463 176.300 0.087 0.000 1.131 371 R CA 1.462 57.587 56.100 0.042 0.000 0.960 371 R CB -0.104 30.185 30.300 -0.018 0.000 0.856 371 R HN 0.175 nan 8.270 nan 0.000 0.436 372 K N -0.203 120.197 120.400 -0.001 0.000 2.097 372 K HA -0.077 4.243 4.320 -0.001 0.000 0.205 372 K C 2.012 178.579 176.600 -0.054 0.000 1.050 372 K CA 1.410 57.688 56.287 -0.015 0.000 0.938 372 K CB -0.011 32.390 32.500 -0.165 0.000 0.718 372 K HN 0.017 nan 8.250 nan 0.000 0.442 373 V N 1.418 121.215 119.914 -0.194 0.000 2.287 373 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 373 V C 2.307 178.584 176.094 0.304 0.000 1.053 373 V CA 1.718 63.911 62.300 -0.179 0.000 1.027 373 V CB -0.475 31.482 31.823 0.223 0.000 0.646 373 V HN 0.299 nan 8.190 nan 0.000 0.447 374 R N -1.098 119.632 120.500 0.383 0.000 2.080 374 R HA -0.213 4.127 4.340 -0.001 0.000 0.236 374 R C 2.273 178.767 176.300 0.324 0.000 1.137 374 R CA 2.263 58.589 56.100 0.378 0.000 0.943 374 R CB -0.635 29.837 30.300 0.287 0.000 0.846 374 R HN 0.534 nan 8.270 nan 0.000 0.431 375 F N 1.621 121.649 119.950 0.130 0.000 2.161 375 F HA -0.264 4.262 4.527 -0.001 0.000 0.300 375 F C 2.572 178.432 175.800 0.099 0.000 1.089 375 F CA 1.917 59.974 58.000 0.094 0.000 1.282 375 F CB -0.332 38.698 39.000 0.050 0.000 1.010 375 F HN 0.033 nan 8.300 nan 0.000 0.485 376 S N -0.797 115.051 115.700 0.246 0.000 2.474 376 S HA -0.193 4.277 4.470 -0.001 0.000 0.235 376 S C 1.641 176.165 174.600 -0.127 0.000 0.997 376 S CA 0.976 59.227 58.200 0.085 0.000 0.949 376 S CB -1.170 62.107 63.200 0.128 0.000 0.766 376 S HN 0.345 nan 8.310 nan 0.000 0.517 377 F N 1.561 121.522 119.950 0.020 0.000 2.727 377 F HA 0.389 4.915 4.527 -0.000 0.000 0.302 377 F C 2.087 177.855 175.800 -0.054 0.000 1.097 377 F CA -0.094 57.911 58.000 0.008 0.000 1.330 377 F CB -0.113 38.917 39.000 0.050 0.000 1.084 377 F HN 0.288 nan 8.300 nan 0.000 0.578 378 E N 0.269 120.461 120.200 -0.014 0.000 2.097 378 E HA -0.191 4.158 4.350 -0.001 0.000 0.196 378 E C 0.668 177.218 176.600 -0.083 0.000 1.000 378 E CA 0.993 57.323 56.400 -0.117 0.000 0.804 378 E CB 0.074 29.536 29.700 -0.396 0.000 0.740 378 E HN 0.119 nan 8.360 nan 0.000 0.454 379 Q N 1.807 121.548 119.800 -0.099 0.000 2.361 379 Q HA 0.231 4.570 4.340 -0.001 0.000 0.250 379 Q C -2.237 173.755 176.000 -0.014 0.000 1.023 379 Q CA -1.770 53.996 55.803 -0.061 0.000 0.915 379 Q CB 1.172 29.864 28.738 -0.077 0.000 1.238 379 Q HN 0.223 nan 8.270 nan 0.000 0.451 380 P HA 0.128 nan 4.420 nan 0.000 0.285 380 P C -0.653 176.642 177.300 -0.009 0.000 1.259 380 P CA -0.357 62.757 63.100 0.022 0.000 0.794 380 P CB 0.955 32.671 31.700 0.027 0.000 0.940 381 D N 0.550 120.935 120.400 -0.026 0.000 2.466 381 D HA 0.301 4.940 4.640 -0.001 0.000 0.271 381 D C 1.686 177.929 176.300 -0.095 0.000 1.193 381 D CA -0.544 53.420 54.000 -0.061 0.000 1.103 381 D CB -0.614 40.141 40.800 -0.075 0.000 1.184 381 D HN 0.236 nan 8.370 nan 0.000 0.593 382 G N -1.537 107.175 108.800 -0.146 0.000 2.448 382 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.218 382 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.218 382 G C 0.358 175.036 174.900 -0.369 0.000 1.135 382 G CA 0.155 45.138 45.100 -0.195 0.000 0.784 382 G HN 0.229 nan 8.290 nan 0.000 0.543 383 R N 0.530 120.710 120.500 -0.533 0.000 2.505 383 R HA 0.615 4.955 4.340 -0.001 0.000 0.284 383 R C -0.317 175.701 176.300 -0.470 0.000 1.324 383 R CA -0.137 55.276 56.100 -1.145 0.000 1.432 383 R CB 1.381 30.676 30.300 -1.675 0.000 1.107 383 R HN 0.163 nan 8.270 nan 0.000 0.587 384 A N 2.687 125.506 122.820 -0.003 0.000 2.309 384 A HA 0.565 4.885 4.320 -0.001 0.000 0.298 384 A C -0.364 177.418 177.584 0.330 0.000 1.165 384 A CA -0.485 51.660 52.037 0.179 0.000 0.821 384 A CB 0.637 19.706 19.000 0.115 0.000 1.102 384 A HN 0.679 nan 8.150 nan 0.000 0.500 385 Q N 0.859 120.782 119.800 0.205 0.000 2.435 385 Q HA 0.694 5.034 4.340 -0.001 0.000 0.282 385 Q C -1.657 174.223 176.000 -0.200 0.000 1.020 385 Q CA -0.951 54.850 55.803 -0.003 0.000 0.820 385 Q CB 1.613 30.318 28.738 -0.055 0.000 1.436 385 Q HN 0.575 nan 8.270 nan 0.000 0.395 386 M N 2.107 121.566 119.600 -0.235 0.000 2.007 386 M HA 0.477 4.957 4.480 -0.001 0.000 0.285 386 M C -2.790 173.348 176.300 -0.270 0.000 0.893 386 M CA -2.017 53.160 55.300 -0.205 0.000 0.925 386 M CB 1.584 34.147 32.600 -0.063 0.000 1.568 386 M HN 0.397 nan 8.290 nan 0.000 0.414 387 P HA 0.187 nan 4.420 nan 0.000 0.265 387 P C -1.004 176.271 177.300 -0.042 0.000 1.187 387 P CA 0.245 63.089 63.100 -0.428 0.000 0.766 387 P CB 0.481 31.911 31.700 -0.450 0.000 0.820 388 T N 1.769 116.296 114.554 -0.045 0.000 2.841 388 T HA 0.340 4.690 4.350 -0.001 0.000 0.285 388 T C -0.275 174.582 174.700 0.262 0.000 0.991 388 T CA -0.505 61.656 62.100 0.101 0.000 0.966 388 T CB 0.835 69.690 68.868 -0.022 0.000 0.962 388 T HN 0.124 nan 8.240 nan 0.000 0.438 389 T N 4.431 119.123 114.554 0.230 0.000 2.817 389 T HA 0.378 4.727 4.350 -0.001 0.000 0.293 389 T C -0.094 174.673 174.700 0.111 0.000 0.964 389 T CA -0.529 61.681 62.100 0.182 0.000 1.085 389 T CB 0.516 69.436 68.868 0.086 0.000 0.921 389 T HN 0.483 nan 8.240 nan 0.000 0.502 390 E N 1.782 122.047 120.200 0.109 0.000 2.343 390 E HA 0.361 4.711 4.350 -0.001 0.000 0.270 390 E C -0.215 176.417 176.600 0.053 0.000 0.895 390 E CA -1.044 55.390 56.400 0.056 0.000 0.767 390 E CB 1.529 31.245 29.700 0.027 0.000 1.248 390 E HN 0.460 nan 8.360 nan 0.000 0.440 391 R N 0.351 120.862 120.500 0.018 0.000 3.225 391 R HA -0.153 4.187 4.340 -0.001 0.000 0.245 391 R C -0.619 175.710 176.300 0.049 0.000 0.928 391 R CA 0.168 56.269 56.100 0.002 0.000 0.632 391 R CB -1.625 28.638 30.300 -0.061 0.000 1.038 391 R HN 0.235 nan 8.270 nan 0.000 0.461 392 V N 1.192 121.141 119.914 0.059 0.000 2.427 392 V HA 0.114 4.234 4.120 -0.001 0.000 0.268 392 V C 1.415 177.546 176.094 0.063 0.000 1.046 392 V CA 0.656 63.002 62.300 0.077 0.000 0.970 392 V CB 1.427 33.281 31.823 0.052 0.000 1.001 392 V HN 0.456 nan 8.190 nan 0.000 0.476 393 T N 1.981 116.593 114.554 0.095 0.000 3.339 393 T HA 0.404 4.753 4.350 -0.001 0.000 0.292 393 T C 0.014 174.727 174.700 0.023 0.000 1.012 393 T CA -0.347 61.786 62.100 0.056 0.000 0.937 393 T CB -0.310 68.612 68.868 0.090 0.000 1.164 393 T HN 0.303 nan 8.240 nan 0.000 0.509 394 L N 2.914 124.149 121.223 0.019 0.000 2.477 394 L HA 0.252 4.592 4.340 -0.001 0.000 0.272 394 L C 1.871 178.732 176.870 -0.016 0.000 1.157 394 L CA -0.143 54.690 54.840 -0.011 0.000 0.889 394 L CB 0.615 42.669 42.059 -0.008 0.000 1.158 394 L HN 0.438 nan 8.230 nan 0.000 0.473 395 T N -0.277 114.264 114.554 -0.022 0.000 3.044 395 T HA 0.193 4.542 4.350 -0.001 0.000 0.250 395 T C 0.853 175.554 174.700 0.002 0.000 1.081 395 T CA -0.044 62.047 62.100 -0.014 0.000 1.040 395 T CB 0.300 69.158 68.868 -0.018 0.000 0.962 395 T HN 0.511 nan 8.240 nan 0.000 0.506 396 R N -0.777 119.728 120.500 0.008 0.000 2.905 396 R HA 0.673 5.012 4.340 -0.001 0.000 0.260 396 R C -1.040 175.290 176.300 0.050 0.000 1.086 396 R CA -0.901 55.221 56.100 0.038 0.000 0.978 396 R CB 1.353 31.684 30.300 0.052 0.000 1.215 396 R HN 0.148 nan 8.270 nan 0.000 0.480 397 C N 1.392 120.747 119.300 0.092 0.000 2.527 397 C HA 0.311 4.771 4.460 -0.001 0.000 0.396 397 C C -0.333 174.760 174.990 0.171 0.000 1.289 397 C CA -0.402 58.662 59.018 0.076 0.000 2.047 397 C CB -0.580 27.253 27.740 0.155 0.000 2.568 397 C HN 0.499 nan 8.230 nan 0.000 0.573 398 F N 4.227 124.081 119.950 -0.160 0.000 2.293 398 F HA 0.464 4.991 4.527 -0.001 0.000 0.370 398 F C -0.673 174.966 175.800 -0.269 0.000 1.090 398 F CA -1.511 56.415 58.000 -0.123 0.000 1.133 398 F CB -0.337 38.588 39.000 -0.124 0.000 1.360 398 F HN 0.584 nan 8.300 nan 0.000 0.489 399 Y N 5.778 125.942 120.300 -0.227 0.000 2.313 399 Y HA 0.213 4.763 4.550 -0.001 0.000 0.332 399 Y C 0.876 176.378 175.900 -0.663 0.000 1.071 399 Y CA -0.680 57.042 58.100 -0.630 0.000 1.169 399 Y CB 1.167 39.011 38.460 -1.027 0.000 1.192 399 Y HN 0.385 nan 8.280 nan 0.000 0.487 400 L N 2.870 123.773 121.223 -0.533 0.000 2.313 400 L HA -0.004 4.335 4.340 -0.001 0.000 0.214 400 L C 0.447 177.347 176.870 0.050 0.000 1.119 400 L CA 0.620 55.276 54.840 -0.307 0.000 0.809 400 L CB -1.265 40.623 42.059 -0.285 0.000 0.933 400 L HN 0.742 nan 8.230 nan 0.000 0.449 401 F N -0.133 119.848 119.950 0.051 0.000 2.829 401 F HA -0.193 4.334 4.527 -0.001 0.000 0.237 401 F C -1.547 174.338 175.800 0.141 0.000 1.017 401 F CA -0.824 57.235 58.000 0.099 0.000 0.882 401 F CB -2.010 37.037 39.000 0.078 0.000 0.795 401 F HN 0.175 nan 8.300 nan 0.000 0.848 402 P HA 0.215 nan 4.420 nan 0.000 0.264 402 P C 1.096 178.482 177.300 0.143 0.000 1.183 402 P CA 1.599 64.780 63.100 0.134 0.000 0.763 402 P CB 1.102 32.840 31.700 0.063 0.000 0.807 403 G N 1.476 110.303 108.800 0.046 0.000 2.213 403 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.236 403 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.236 403 G C -0.013 174.673 174.900 -0.357 0.000 0.991 403 G CA 0.018 45.042 45.100 -0.127 0.000 0.629 403 G HN 0.704 nan 8.290 nan 0.000 0.517 404 H N 0.000 119.117 119.070 0.078 0.000 2.539 404 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 404 H CA 0.000 56.080 56.048 0.053 0.000 1.023 404 H CB 0.000 29.776 29.762 0.023 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496