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 1ice_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 0.000 177.579 177.584 -0.008 0.000 1.274 317 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 317 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 318 I N -1.050 119.514 120.570 -0.009 0.000 2.359 318 I HA 0.684 4.853 4.170 -0.001 0.000 0.294 318 I C -0.208 175.900 176.117 -0.015 0.000 0.987 318 I CA -0.599 60.695 61.300 -0.011 0.000 1.225 318 I CB 1.536 39.531 38.000 -0.009 0.000 1.366 318 I HN 0.530 nan 8.210 nan 0.000 0.466 319 K N 4.434 124.822 120.400 -0.019 0.000 2.238 319 K HA 0.522 4.841 4.320 -0.001 0.000 0.239 319 K C -0.721 175.858 176.600 -0.034 0.000 0.987 319 K CA -1.059 55.212 56.287 -0.026 0.000 0.857 319 K CB 2.107 34.590 32.500 -0.028 0.000 1.154 319 K HN 0.543 nan 8.250 nan 0.000 0.439 320 K N 0.868 121.239 120.400 -0.048 0.000 2.205 320 K HA 0.346 4.666 4.320 -0.001 0.000 0.279 320 K C -0.665 175.878 176.600 -0.096 0.000 1.027 320 K CA -0.373 55.875 56.287 -0.065 0.000 0.932 320 K CB 1.476 33.932 32.500 -0.074 0.000 1.032 320 K HN 0.561 nan 8.250 nan 0.000 0.466 321 A N 2.597 125.367 122.820 -0.084 0.000 2.330 321 A HA 0.403 4.722 4.320 -0.001 0.000 0.329 321 A C -1.115 176.406 177.584 -0.106 0.000 1.135 321 A CA -0.785 51.193 52.037 -0.097 0.000 0.817 321 A CB 0.337 19.318 19.000 -0.031 0.000 1.269 321 A HN 0.810 nan 8.150 nan 0.000 0.469 322 H N 0.491 119.571 119.070 0.016 0.000 2.764 322 H HA 0.173 4.729 4.556 -0.001 0.000 0.341 322 H C 1.123 176.474 175.328 0.039 0.000 1.072 322 H CA 0.626 56.691 56.048 0.027 0.000 1.444 322 H CB 0.856 30.638 29.762 0.033 0.000 1.458 322 H HN 0.626 nan 8.280 nan 0.000 0.572 323 I N 1.293 121.962 120.570 0.166 0.000 2.202 323 I HA -0.125 4.045 4.170 -0.001 0.000 0.242 323 I C 0.723 176.946 176.117 0.177 0.000 1.091 323 I CA 1.070 62.448 61.300 0.130 0.000 1.368 323 I CB 0.098 38.156 38.000 0.096 0.000 1.058 323 I HN 0.752 nan 8.210 nan 0.000 0.410 324 E N 1.106 121.425 120.200 0.198 0.000 2.212 324 E HA 0.545 4.894 4.350 -0.001 0.000 0.268 324 E C -0.671 176.063 176.600 0.223 0.000 0.902 324 E CA -0.864 55.716 56.400 0.300 0.000 0.779 324 E CB 2.141 32.008 29.700 0.278 0.000 1.172 324 E HN 0.070 nan 8.360 nan 0.000 0.409 325 K N 1.686 122.236 120.400 0.251 0.000 2.703 325 K HA 0.106 4.426 4.320 -0.001 0.000 0.285 325 K C -1.255 175.361 176.600 0.027 0.000 1.014 325 K CA -0.156 56.194 56.287 0.105 0.000 0.858 325 K CB 1.089 33.614 32.500 0.041 0.000 1.467 325 K HN 0.679 nan 8.250 nan 0.000 0.383 326 D N 0.413 120.813 120.400 -0.002 0.000 3.012 326 D HA -0.210 4.429 4.640 -0.001 0.000 0.222 326 D C -0.511 175.735 176.300 -0.090 0.000 1.167 326 D CA 1.308 55.258 54.000 -0.082 0.000 0.854 326 D CB -1.316 39.382 40.800 -0.171 0.000 1.107 326 D HN 0.173 nan 8.370 nan 0.000 0.421 327 F N 0.264 120.209 119.950 -0.008 0.000 2.378 327 F HA 0.646 5.172 4.527 -0.000 0.000 0.325 327 F C 0.842 176.666 175.800 0.040 0.000 1.097 327 F CA -0.524 57.486 58.000 0.017 0.000 1.079 327 F CB 1.371 40.385 39.000 0.023 0.000 1.240 327 F HN -0.115 nan 8.300 nan 0.000 0.519 328 I N 1.229 121.985 120.570 0.310 0.000 2.722 328 I HA 0.649 4.819 4.170 -0.001 0.000 0.292 328 I C -1.685 174.597 176.117 0.276 0.000 1.267 328 I CA -0.512 60.936 61.300 0.246 0.000 1.036 328 I CB 1.576 39.706 38.000 0.215 0.000 1.281 328 I HN 0.655 nan 8.210 nan 0.000 0.423 329 A N 6.219 129.176 122.820 0.229 0.000 2.365 329 A HA 0.820 5.140 4.320 -0.001 0.000 0.318 329 A C -1.817 175.934 177.584 0.278 0.000 1.091 329 A CA -0.354 51.814 52.037 0.220 0.000 0.763 329 A CB 1.450 20.520 19.000 0.117 0.000 1.248 329 A HN 0.530 nan 8.150 nan 0.000 0.442 330 F N 2.264 122.229 119.950 0.026 0.000 2.553 330 F HA 0.545 5.072 4.527 -0.001 0.000 0.335 330 F C -0.684 175.053 175.800 -0.105 0.000 1.148 330 F CA -1.519 56.430 58.000 -0.087 0.000 0.963 330 F CB 1.034 39.814 39.000 -0.366 0.000 1.217 330 F HN 0.626 nan 8.300 nan 0.000 0.441 331 C N 3.134 122.292 119.300 -0.238 0.000 2.397 331 C HA 0.418 4.877 4.460 -0.001 0.000 0.343 331 C C 1.757 176.134 174.990 -1.022 0.000 1.188 331 C CA -0.030 58.684 59.018 -0.507 0.000 1.992 331 C CB 1.480 29.050 27.740 -0.283 0.000 2.358 331 C HN 0.893 nan 8.230 nan 0.000 0.518 332 S N 1.089 116.052 115.700 -1.228 0.000 2.423 332 S HA -0.027 4.443 4.470 -0.001 0.000 0.231 332 S C 0.572 174.687 174.600 -0.810 0.000 1.014 332 S CA 0.558 57.894 58.200 -1.440 0.000 0.965 332 S CB -0.241 62.354 63.200 -1.009 0.000 0.785 332 S HN 0.786 nan 8.310 nan 0.000 0.495 333 S N -0.377 114.996 115.700 -0.545 0.000 2.667 333 S HA 0.607 5.077 4.470 -0.001 0.000 0.292 333 S C -0.529 173.909 174.600 -0.270 0.000 1.126 333 S CA -0.782 57.203 58.200 -0.357 0.000 0.881 333 S CB 1.648 64.683 63.200 -0.275 0.000 1.132 333 S HN 0.208 nan 8.310 nan 0.000 0.492 334 T N 2.183 116.625 114.554 -0.187 0.000 2.902 334 T HA 0.518 4.867 4.350 -0.001 0.000 0.280 334 T C -2.557 172.076 174.700 -0.112 0.000 0.992 334 T CA -1.730 60.295 62.100 -0.126 0.000 1.015 334 T CB 0.330 69.143 68.868 -0.092 0.000 1.044 334 T HN 0.241 nan 8.240 nan 0.000 0.520 335 P HA 0.157 nan 4.420 nan 0.000 0.269 335 P C 0.225 177.481 177.300 -0.073 0.000 1.217 335 P CA 0.232 63.284 63.100 -0.081 0.000 0.783 335 P CB 0.242 31.905 31.700 -0.062 0.000 0.898 336 D N -2.121 118.235 120.400 -0.073 0.000 2.808 336 D HA -0.163 4.477 4.640 -0.001 0.000 0.195 336 D C -0.033 176.222 176.300 -0.076 0.000 1.057 336 D CA 1.439 55.400 54.000 -0.066 0.000 1.026 336 D CB -1.083 39.688 40.800 -0.048 0.000 1.115 336 D HN 0.474 nan 8.370 nan 0.000 0.421 337 N N 0.187 118.832 118.700 -0.093 0.000 2.430 337 N HA 0.406 5.146 4.740 -0.001 0.000 0.298 337 N C 0.539 175.958 175.510 -0.152 0.000 1.130 337 N CA -0.346 52.647 53.050 -0.096 0.000 0.894 337 N CB 2.242 40.687 38.487 -0.070 0.000 1.209 337 N HN 0.034 nan 8.380 nan 0.000 0.503 338 V N -0.751 119.054 119.914 -0.182 0.000 3.376 338 V HA 0.540 4.660 4.120 -0.001 0.000 0.303 338 V C 0.476 176.339 176.094 -0.386 0.000 1.100 338 V CA -0.392 61.709 62.300 -0.333 0.000 1.126 338 V CB 0.606 32.129 31.823 -0.500 0.000 1.085 338 V HN 0.772 nan 8.190 nan 0.000 0.480 339 S N 0.103 115.489 115.700 -0.523 0.000 2.632 339 S HA 0.749 5.219 4.470 -0.001 0.000 0.289 339 S C -1.479 172.743 174.600 -0.630 0.000 1.115 339 S CA -0.730 57.201 58.200 -0.448 0.000 0.889 339 S CB 1.386 64.409 63.200 -0.296 0.000 1.116 339 S HN 0.806 nan 8.310 nan 0.000 0.486 340 W N 0.761 122.058 121.300 -0.005 0.000 2.529 340 W HA 0.717 5.377 4.660 -0.000 0.000 0.321 340 W C 0.471 177.034 176.519 0.073 0.000 1.047 340 W CA -0.587 56.783 57.345 0.042 0.000 1.216 340 W CB 1.427 30.929 29.460 0.070 0.000 1.357 340 W HN 0.556 nan 8.180 nan 0.000 0.489 341 R N 2.063 122.710 120.500 0.246 0.000 2.686 341 R HA 0.426 4.766 4.340 -0.001 0.000 0.286 341 R C -1.634 174.822 176.300 0.261 0.000 0.969 341 R CA -1.102 55.118 56.100 0.199 0.000 0.898 341 R CB 1.819 32.168 30.300 0.082 0.000 1.183 341 R HN 0.756 nan 8.270 nan 0.000 0.456 342 H N 4.362 123.506 119.070 0.122 0.000 2.589 342 H HA 0.338 4.893 4.556 -0.000 0.000 0.351 342 H C -2.027 173.342 175.328 0.069 0.000 1.074 342 H CA -1.849 54.260 56.048 0.102 0.000 1.203 342 H CB 2.251 32.072 29.762 0.098 0.000 1.558 342 H HN 0.369 nan 8.280 nan 0.000 0.522 343 P HA -0.248 nan 4.420 nan 0.000 0.205 343 P C 1.075 178.470 177.300 0.160 0.000 1.046 343 P CA 2.941 66.039 63.100 -0.003 0.000 0.968 343 P CB -0.154 31.470 31.700 -0.128 0.000 0.753 344 T N -4.270 110.423 114.554 0.232 0.000 3.139 344 T HA -0.024 4.326 4.350 -0.001 0.000 0.267 344 T C 1.247 176.082 174.700 0.225 0.000 1.164 344 T CA 1.118 63.359 62.100 0.235 0.000 1.075 344 T CB -0.788 68.216 68.868 0.227 0.000 0.904 344 T HN 0.094 nan 8.240 nan 0.000 0.540 345 M N -0.601 119.176 119.600 0.295 0.000 2.151 345 M HA 0.397 4.876 4.480 -0.001 0.000 0.382 345 M C 1.141 177.496 176.300 0.092 0.000 0.861 345 M CA 0.270 55.615 55.300 0.076 0.000 1.088 345 M CB 1.553 34.045 32.600 -0.179 0.000 2.060 345 M HN 0.476 nan 8.290 nan 0.000 0.695 346 G N 0.774 109.663 108.800 0.148 0.000 2.568 346 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.222 346 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.222 346 G C -0.628 174.357 174.900 0.142 0.000 1.321 346 G CA -0.404 44.767 45.100 0.118 0.000 0.893 346 G HN 0.309 nan 8.290 nan 0.000 0.569 347 S N -0.492 115.286 115.700 0.131 0.000 2.489 347 S HA 0.508 4.978 4.470 -0.001 0.000 0.291 347 S C 1.511 176.229 174.600 0.197 0.000 1.151 347 S CA -0.157 58.144 58.200 0.168 0.000 1.082 347 S CB 1.856 65.147 63.200 0.153 0.000 1.019 347 S HN 1.171 nan 8.310 nan 0.000 0.492 348 V N 2.114 122.185 119.914 0.262 0.000 2.332 348 V HA -0.199 3.921 4.120 -0.001 0.000 0.248 348 V C 1.821 178.137 176.094 0.370 0.000 1.055 348 V CA 2.063 64.538 62.300 0.291 0.000 1.038 348 V CB -0.887 31.167 31.823 0.385 0.000 0.651 348 V HN 0.899 nan 8.190 nan 0.000 0.450 349 F N 0.552 120.643 119.950 0.234 0.000 2.075 349 F HA -0.187 4.340 4.527 -0.000 0.000 0.297 349 F C 2.207 178.073 175.800 0.110 0.000 1.113 349 F CA 1.687 59.798 58.000 0.184 0.000 1.218 349 F CB -0.304 38.661 39.000 -0.059 0.000 0.984 349 F HN 0.009 nan 8.300 nan 0.000 0.472 350 I N 1.187 121.755 120.570 -0.003 0.000 2.179 350 I HA -0.206 3.964 4.170 -0.001 0.000 0.242 350 I C 2.854 178.916 176.117 -0.091 0.000 1.088 350 I CA 1.554 62.758 61.300 -0.160 0.000 1.357 350 I CB -2.293 35.715 38.000 0.013 0.000 1.051 350 I HN 0.344 nan 8.210 nan 0.000 0.409 351 G N 0.405 109.211 108.800 0.010 0.000 2.480 351 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.216 351 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.216 351 G C 1.905 176.824 174.900 0.032 0.000 1.200 351 G CA 1.051 46.163 45.100 0.022 0.000 0.782 351 G HN 0.223 nan 8.290 nan 0.000 0.554 352 R N -0.430 120.110 120.500 0.066 0.000 2.105 352 R HA -0.017 4.323 4.340 -0.001 0.000 0.239 352 R C 2.440 178.873 176.300 0.221 0.000 1.135 352 R CA 1.072 57.262 56.100 0.150 0.000 0.967 352 R CB -0.640 29.736 30.300 0.125 0.000 0.861 352 R HN 0.377 nan 8.270 nan 0.000 0.442 353 L N 0.209 121.426 121.223 -0.009 0.000 2.027 353 L HA -0.066 4.273 4.340 -0.001 0.000 0.206 353 L C 1.860 178.776 176.870 0.076 0.000 1.074 353 L CA 1.683 56.504 54.840 -0.032 0.000 0.745 353 L CB -0.428 41.410 42.059 -0.370 0.000 0.898 353 L HN 0.240 nan 8.230 nan 0.000 0.433 354 I N -0.435 120.147 120.570 0.020 0.000 2.127 354 I HA -0.354 3.816 4.170 -0.001 0.000 0.241 354 I C 2.405 178.552 176.117 0.050 0.000 1.075 354 I CA 1.763 63.084 61.300 0.035 0.000 1.334 354 I CB -0.499 37.507 38.000 0.010 0.000 1.040 354 I HN 0.338 nan 8.210 nan 0.000 0.405 355 E N -0.054 120.172 120.200 0.043 0.000 2.070 355 E HA -0.293 4.056 4.350 -0.001 0.000 0.197 355 E C 2.144 178.709 176.600 -0.058 0.000 1.004 355 E CA 1.937 58.317 56.400 -0.033 0.000 0.805 355 E CB -0.315 29.335 29.700 -0.085 0.000 0.744 355 E HN 0.597 nan 8.360 nan 0.000 0.451 356 H N -0.474 118.657 119.070 0.103 0.000 2.357 356 H HA -0.035 4.521 4.556 -0.000 0.000 0.301 356 H C 2.068 177.512 175.328 0.193 0.000 1.082 356 H CA 1.277 57.468 56.048 0.237 0.000 1.342 356 H CB 0.049 29.978 29.762 0.280 0.000 1.389 356 H HN 0.086 nan 8.280 nan 0.000 0.511 357 M N 0.403 120.137 119.600 0.223 0.000 2.086 357 M HA -0.187 4.293 4.480 -0.001 0.000 0.261 357 M C 2.033 178.349 176.300 0.026 0.000 1.067 357 M CA 1.543 56.918 55.300 0.124 0.000 1.116 357 M CB -0.798 31.859 32.600 0.095 0.000 1.348 357 M HN 0.425 nan 8.290 nan 0.000 0.407 358 Q N -0.268 119.524 119.800 -0.014 0.000 2.061 358 Q HA -0.245 4.095 4.340 -0.001 0.000 0.204 358 Q C 2.023 177.937 176.000 -0.144 0.000 0.984 358 Q CA 1.804 57.569 55.803 -0.065 0.000 0.846 358 Q CB -0.207 28.492 28.738 -0.066 0.000 0.902 358 Q HN 0.429 nan 8.270 nan 0.000 0.421 359 E N -0.270 119.769 120.200 -0.267 0.000 2.072 359 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 359 E C 0.891 177.102 176.600 -0.648 0.000 0.985 359 E CA 1.258 57.335 56.400 -0.538 0.000 0.801 359 E CB 0.095 29.280 29.700 -0.857 0.000 0.750 359 E HN 0.390 nan 8.360 nan 0.000 0.452 360 Y N -1.240 119.048 120.300 -0.020 0.000 2.444 360 Y HA 0.459 5.009 4.550 -0.001 0.000 0.249 360 Y C 1.738 177.603 175.900 -0.059 0.000 1.134 360 Y CA 0.202 58.286 58.100 -0.027 0.000 1.261 360 Y CB -0.129 38.326 38.460 -0.007 0.000 1.143 360 Y HN 0.103 nan 8.280 nan 0.000 0.523 361 A N -0.355 122.473 122.820 0.013 0.000 1.948 361 A HA -0.282 4.037 4.320 -0.001 0.000 0.220 361 A C 2.393 179.937 177.584 -0.068 0.000 1.177 361 A CA 1.954 53.958 52.037 -0.055 0.000 0.636 361 A CB -1.429 17.538 19.000 -0.055 0.000 0.815 361 A HN 0.610 nan 8.150 nan 0.000 0.449 362 C N 0.018 119.303 119.300 -0.025 0.000 2.440 362 C HA -0.117 4.343 4.460 -0.001 0.000 0.282 362 C C 3.193 178.197 174.990 0.024 0.000 1.223 362 C CA 2.080 61.097 59.018 -0.003 0.000 1.744 362 C CB -1.170 26.579 27.740 0.015 0.000 2.061 362 C HN 0.696 nan 8.230 nan 0.000 0.456 363 S N -1.323 114.416 115.700 0.065 0.000 2.527 363 S HA 0.154 4.624 4.470 -0.001 0.000 0.222 363 S C 0.417 175.121 174.600 0.174 0.000 0.985 363 S CA 0.221 58.487 58.200 0.110 0.000 0.921 363 S CB -0.567 62.695 63.200 0.104 0.000 0.772 363 S HN 0.689 nan 8.310 nan 0.000 0.529 364 C N 3.253 122.600 119.300 0.079 0.000 2.455 364 C HA 0.566 5.026 4.460 -0.001 0.000 0.320 364 C C 0.224 174.930 174.990 -0.473 0.000 1.226 364 C CA -1.617 57.358 59.018 -0.072 0.000 1.569 364 C CB 1.054 28.740 27.740 -0.089 0.000 2.200 364 C HN 0.681 nan 8.230 nan 0.000 0.491 365 D N 1.228 121.057 120.400 -0.950 0.000 2.354 365 D HA 0.134 4.773 4.640 -0.001 0.000 0.238 365 D C 0.960 176.844 176.300 -0.693 0.000 1.250 365 D CA -0.535 52.772 54.000 -1.155 0.000 0.911 365 D CB 0.668 40.831 40.800 -1.061 0.000 1.163 365 D HN 0.178 nan 8.370 nan 0.000 0.456 366 V N 0.394 119.888 119.914 -0.701 0.000 2.343 366 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 366 V C 2.333 177.874 176.094 -0.922 0.000 1.051 366 V CA 2.061 63.891 62.300 -0.783 0.000 1.036 366 V CB -0.883 30.506 31.823 -0.723 0.000 0.654 366 V HN 0.597 nan 8.190 nan 0.000 0.451 367 E N -0.448 119.380 120.200 -0.619 0.000 2.058 367 E HA -0.276 4.074 4.350 -0.001 0.000 0.194 367 E C 2.335 178.733 176.600 -0.337 0.000 0.997 367 E CA 1.549 57.673 56.400 -0.459 0.000 0.801 367 E CB -0.120 29.430 29.700 -0.250 0.000 0.746 367 E HN 0.618 nan 8.360 nan 0.000 0.450 368 E N 0.349 120.372 120.200 -0.296 0.000 2.153 368 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 368 E C 2.083 178.556 176.600 -0.212 0.000 0.988 368 E CA 0.602 56.871 56.400 -0.219 0.000 0.811 368 E CB 0.000 29.577 29.700 -0.204 0.000 0.746 368 E HN 0.266 nan 8.360 nan 0.000 0.466 369 I N 0.510 120.933 120.570 -0.245 0.000 2.264 369 I HA -0.277 3.893 4.170 -0.001 0.000 0.248 369 I C 1.963 178.115 176.117 0.058 0.000 1.111 369 I CA 0.807 62.048 61.300 -0.097 0.000 1.382 369 I CB -0.273 37.696 38.000 -0.051 0.000 1.060 369 I HN 0.129 nan 8.210 nan 0.000 0.418 370 F N 0.938 120.738 119.950 -0.249 0.000 2.186 370 F HA -0.133 4.393 4.527 -0.000 0.000 0.299 370 F C 2.681 178.381 175.800 -0.167 0.000 1.090 370 F CA 1.146 58.906 58.000 -0.400 0.000 1.307 370 F CB -1.176 37.300 39.000 -0.873 0.000 1.019 370 F HN 0.045 nan 8.300 nan 0.000 0.489 371 R N 0.952 121.484 120.500 0.053 0.000 2.083 371 R HA -0.192 4.147 4.340 -0.001 0.000 0.237 371 R C 2.130 178.481 176.300 0.085 0.000 1.137 371 R CA 1.802 57.941 56.100 0.065 0.000 0.951 371 R CB -0.197 30.100 30.300 -0.005 0.000 0.851 371 R HN 0.161 nan 8.270 nan 0.000 0.434 372 K N -0.239 120.151 120.400 -0.017 0.000 2.152 372 K HA -0.110 4.210 4.320 -0.001 0.000 0.206 372 K C 1.918 178.481 176.600 -0.062 0.000 1.048 372 K CA 1.471 57.732 56.287 -0.044 0.000 0.933 372 K CB 0.036 32.430 32.500 -0.176 0.000 0.721 372 K HN 0.091 nan 8.250 nan 0.000 0.447 373 V N 1.117 120.963 119.914 -0.115 0.000 2.453 373 V HA -0.197 3.923 4.120 -0.001 0.000 0.247 373 V C 2.156 178.434 176.094 0.307 0.000 1.048 373 V CA 1.503 63.738 62.300 -0.108 0.000 1.049 373 V CB -0.449 31.484 31.823 0.184 0.000 0.672 373 V HN 0.270 nan 8.190 nan 0.000 0.457 374 R N -0.683 120.036 120.500 0.365 0.000 2.066 374 R HA -0.148 4.192 4.340 -0.001 0.000 0.232 374 R C 2.282 178.789 176.300 0.345 0.000 1.131 374 R CA 1.894 58.222 56.100 0.379 0.000 0.955 374 R CB -0.580 29.891 30.300 0.285 0.000 0.851 374 R HN 0.519 nan 8.270 nan 0.000 0.432 375 F N 2.296 122.322 119.950 0.126 0.000 2.161 375 F HA -0.221 4.305 4.527 -0.001 0.000 0.300 375 F C 2.181 178.032 175.800 0.085 0.000 1.089 375 F CA 1.733 59.787 58.000 0.090 0.000 1.282 375 F CB -0.214 38.813 39.000 0.046 0.000 1.010 375 F HN -0.035 nan 8.300 nan 0.000 0.485 376 S N -1.027 114.807 115.700 0.224 0.000 2.537 376 S HA -0.171 4.299 4.470 -0.001 0.000 0.240 376 S C 1.343 175.828 174.600 -0.191 0.000 0.981 376 S CA 0.735 58.942 58.200 0.011 0.000 0.948 376 S CB -1.066 62.122 63.200 -0.020 0.000 0.759 376 S HN 0.361 nan 8.310 nan 0.000 0.531 377 F N 1.182 121.137 119.950 0.008 0.000 2.653 377 F HA 0.416 4.943 4.527 -0.000 0.000 0.304 377 F C 1.982 177.747 175.800 -0.058 0.000 1.092 377 F CA -0.745 57.254 58.000 -0.002 0.000 1.279 377 F CB 0.077 39.101 39.000 0.039 0.000 1.044 377 F HN 0.209 nan 8.300 nan 0.000 0.564 378 E N -0.066 120.124 120.200 -0.017 0.000 2.152 378 E HA -0.091 4.259 4.350 -0.001 0.000 0.192 378 E C 0.548 177.105 176.600 -0.071 0.000 0.983 378 E CA 0.563 56.916 56.400 -0.079 0.000 0.818 378 E CB 0.262 29.807 29.700 -0.258 0.000 0.758 378 E HN 0.170 nan 8.360 nan 0.000 0.467 379 Q N 1.312 121.058 119.800 -0.091 0.000 2.294 379 Q HA 0.225 4.565 4.340 -0.001 0.000 0.257 379 Q C -2.325 173.662 176.000 -0.021 0.000 0.955 379 Q CA -2.111 53.656 55.803 -0.060 0.000 0.936 379 Q CB 0.831 29.525 28.738 -0.073 0.000 1.188 379 Q HN 0.049 nan 8.270 nan 0.000 0.420 380 P HA -0.041 nan 4.420 nan 0.000 0.264 380 P C -0.047 177.237 177.300 -0.027 0.000 1.236 380 P CA 0.065 63.166 63.100 0.002 0.000 0.811 380 P CB 0.205 31.904 31.700 -0.003 0.000 0.840 381 D N 3.661 124.046 120.400 -0.025 0.000 2.813 381 D HA 0.078 4.718 4.640 -0.001 0.000 0.248 381 D C 1.590 177.828 176.300 -0.103 0.000 1.254 381 D CA 1.252 55.217 54.000 -0.059 0.000 0.921 381 D CB -0.888 39.883 40.800 -0.048 0.000 1.118 381 D HN 0.503 nan 8.370 nan 0.000 0.450 382 G N 1.305 110.045 108.800 -0.100 0.000 4.430 382 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.332 382 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.332 382 G C 0.185 174.951 174.900 -0.224 0.000 1.338 382 G CA 0.062 45.077 45.100 -0.142 0.000 1.024 382 G HN 0.442 nan 8.290 nan 0.000 0.750 383 R N 2.256 122.514 120.500 -0.403 0.000 2.483 383 R HA 0.527 4.866 4.340 -0.001 0.000 0.329 383 R C 0.561 176.656 176.300 -0.342 0.000 0.961 383 R CA 0.722 56.376 56.100 -0.744 0.000 1.041 383 R CB -0.611 28.875 30.300 -1.357 0.000 0.930 383 R HN 1.147 nan 8.270 nan 0.000 0.413 384 A N 3.841 126.616 122.820 -0.076 0.000 2.324 384 A HA 0.558 4.878 4.320 -0.001 0.000 0.330 384 A C -0.044 177.669 177.584 0.215 0.000 1.165 384 A CA -0.632 51.457 52.037 0.088 0.000 0.813 384 A CB 1.115 20.154 19.000 0.066 0.000 1.197 384 A HN 0.767 nan 8.150 nan 0.000 0.484 385 Q N 0.230 120.110 119.800 0.133 0.000 2.590 385 Q HA 0.756 5.096 4.340 -0.001 0.000 0.295 385 Q C -1.489 174.373 176.000 -0.231 0.000 0.973 385 Q CA -1.032 54.742 55.803 -0.048 0.000 0.768 385 Q CB 1.713 30.379 28.738 -0.121 0.000 1.479 385 Q HN 0.630 nan 8.270 nan 0.000 0.419 386 M N 1.993 121.417 119.600 -0.293 0.000 2.098 386 M HA 0.409 4.889 4.480 -0.001 0.000 0.265 386 M C -2.813 173.295 176.300 -0.320 0.000 0.940 386 M CA -2.017 53.131 55.300 -0.254 0.000 1.007 386 M CB 1.891 34.443 32.600 -0.081 0.000 1.823 386 M HN 0.425 nan 8.290 nan 0.000 0.453 387 P HA 0.207 nan 4.420 nan 0.000 0.268 387 P C -0.959 176.265 177.300 -0.127 0.000 1.208 387 P CA 0.142 62.975 63.100 -0.445 0.000 0.777 387 P CB 0.407 31.779 31.700 -0.547 0.000 0.875 388 T N 1.056 115.546 114.554 -0.107 0.000 2.876 388 T HA 0.370 4.720 4.350 -0.001 0.000 0.289 388 T C -0.202 174.636 174.700 0.230 0.000 1.014 388 T CA -0.361 61.774 62.100 0.057 0.000 0.986 388 T CB 1.284 70.136 68.868 -0.027 0.000 1.021 388 T HN 0.198 nan 8.240 nan 0.000 0.458 389 T N 3.195 117.900 114.554 0.252 0.000 2.829 389 T HA 0.514 4.863 4.350 -0.001 0.000 0.282 389 T C -0.302 174.481 174.700 0.139 0.000 0.990 389 T CA -0.525 61.723 62.100 0.247 0.000 1.028 389 T CB 0.834 69.801 68.868 0.165 0.000 0.951 389 T HN 0.568 nan 8.240 nan 0.000 0.460 390 E N 0.999 121.275 120.200 0.128 0.000 2.445 390 E HA 0.433 4.783 4.350 -0.001 0.000 0.273 390 E C -0.447 176.190 176.600 0.062 0.000 0.961 390 E CA -1.149 55.293 56.400 0.069 0.000 0.807 390 E CB 1.272 30.994 29.700 0.037 0.000 1.362 390 E HN 0.385 nan 8.360 nan 0.000 0.453 391 R N 0.282 120.794 120.500 0.021 0.000 2.916 391 R HA -0.168 4.171 4.340 -0.001 0.000 0.232 391 R C -0.693 175.633 176.300 0.044 0.000 0.833 391 R CA 0.093 56.194 56.100 0.002 0.000 0.566 391 R CB -1.704 28.559 30.300 -0.063 0.000 1.058 391 R HN 0.187 nan 8.270 nan 0.000 0.498 392 V N 1.060 121.007 119.914 0.055 0.000 2.508 392 V HA 0.073 4.193 4.120 -0.001 0.000 0.281 392 V C 1.457 177.589 176.094 0.063 0.000 1.041 392 V CA 0.894 63.238 62.300 0.074 0.000 1.016 392 V CB 1.549 33.405 31.823 0.054 0.000 0.984 392 V HN 0.525 nan 8.190 nan 0.000 0.478 393 T N 1.894 116.505 114.554 0.095 0.000 3.337 393 T HA 0.373 4.723 4.350 -0.001 0.000 0.299 393 T C -0.005 174.722 174.700 0.045 0.000 0.998 393 T CA -0.341 61.799 62.100 0.067 0.000 0.948 393 T CB -0.275 68.661 68.868 0.113 0.000 1.170 393 T HN 0.271 nan 8.240 nan 0.000 0.508 394 L N 2.217 123.464 121.223 0.041 0.000 2.500 394 L HA 0.196 4.536 4.340 -0.001 0.000 0.272 394 L C 1.336 178.207 176.870 0.001 0.000 1.149 394 L CA 0.065 54.912 54.840 0.011 0.000 0.897 394 L CB 0.525 42.591 42.059 0.012 0.000 1.178 394 L HN 0.261 nan 8.230 nan 0.000 0.473 395 T N 2.809 117.358 114.554 -0.007 0.000 3.081 395 T HA 0.120 4.470 4.350 -0.001 0.000 0.255 395 T C 0.623 175.328 174.700 0.009 0.000 1.113 395 T CA 0.635 62.733 62.100 -0.003 0.000 1.082 395 T CB -0.003 68.862 68.868 -0.006 0.000 0.939 395 T HN 0.495 nan 8.240 nan 0.000 0.506 396 R N -0.735 119.774 120.500 0.015 0.000 2.799 396 R HA 0.517 4.857 4.340 -0.001 0.000 0.270 396 R C -1.036 175.297 176.300 0.055 0.000 1.010 396 R CA -0.897 55.227 56.100 0.040 0.000 0.916 396 R CB 1.027 31.358 30.300 0.052 0.000 1.228 396 R HN 0.059 nan 8.270 nan 0.000 0.469 397 C N 1.586 120.937 119.300 0.085 0.000 2.642 397 C HA 0.141 4.600 4.460 -0.001 0.000 0.420 397 C C -0.053 175.011 174.990 0.124 0.000 1.349 397 C CA -0.012 59.042 59.018 0.059 0.000 1.821 397 C CB -0.802 27.037 27.740 0.165 0.000 2.637 397 C HN 0.486 nan 8.230 nan 0.000 0.605 398 F N 4.248 124.074 119.950 -0.207 0.000 2.308 398 F HA 0.431 4.958 4.527 -0.001 0.000 0.370 398 F C -0.682 174.899 175.800 -0.366 0.000 1.100 398 F CA -1.679 56.219 58.000 -0.171 0.000 1.108 398 F CB -0.284 38.617 39.000 -0.165 0.000 1.293 398 F HN 0.586 nan 8.300 nan 0.000 0.478 399 Y N 6.216 126.417 120.300 -0.164 0.000 2.383 399 Y HA 0.345 4.894 4.550 -0.000 0.000 0.344 399 Y C 0.431 175.930 175.900 -0.668 0.000 0.986 399 Y CA -0.309 57.438 58.100 -0.588 0.000 1.175 399 Y CB 0.706 38.609 38.460 -0.929 0.000 1.152 399 Y HN 0.418 nan 8.280 nan 0.000 0.511 400 L N 3.153 123.961 121.223 -0.692 0.000 2.479 400 L HA 0.004 4.344 4.340 -0.001 0.000 0.270 400 L C -0.364 176.310 176.870 -0.326 0.000 1.236 400 L CA 0.537 55.142 54.840 -0.391 0.000 0.823 400 L CB 0.227 42.073 42.059 -0.355 0.000 1.098 400 L HN 0.569 nan 8.230 nan 0.000 0.500 401 F N 1.480 121.464 119.950 0.056 0.000 2.593 401 F HA 0.272 4.799 4.527 -0.001 0.000 0.336 401 F C -1.931 173.973 175.800 0.173 0.000 1.491 401 F CA -1.793 56.252 58.000 0.074 0.000 1.114 401 F CB 0.334 39.358 39.000 0.039 0.000 1.468 401 F HN 0.217 nan 8.300 nan 0.000 0.579 402 P HA 0.053 nan 4.420 nan 0.000 0.264 402 P C 0.895 178.367 177.300 0.286 0.000 1.179 402 P CA 1.207 64.427 63.100 0.199 0.000 0.763 402 P CB 0.952 32.709 31.700 0.096 0.000 0.806 403 G N 1.258 110.129 108.800 0.119 0.000 2.153 403 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.252 403 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.252 403 G C -0.124 174.522 174.900 -0.422 0.000 0.994 403 G CA 0.487 45.538 45.100 -0.082 0.000 0.698 403 G HN 0.803 nan 8.290 nan 0.000 0.521 404 H N 0.000 119.120 119.070 0.084 0.000 2.539 404 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 404 H CA 0.000 56.084 56.048 0.061 0.000 1.023 404 H CB 0.000 29.791 29.762 0.047 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496