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 2h4y_1_B DATA FIRST_RESID 318 DATA SEQUENCE IKKAHIEKDF IAFCSSTPDN VSWRHPTMGS VFIGRLIEHM QEYACSCDVE DATA SEQUENCE EIFRKVRFSF EQPDGRAQMP TTERVTLTRC FYLFPGH 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 318 I HA 0.000 nan 4.170 nan 0.000 0.288 318 I C 0.000 176.110 176.117 -0.011 0.000 1.063 318 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 318 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 319 K N 2.594 122.986 120.400 -0.013 0.000 2.318 319 K HA 0.575 4.895 4.320 0.000 0.000 0.249 319 K C -1.081 175.503 176.600 -0.027 0.000 0.942 319 K CA -1.060 55.215 56.287 -0.020 0.000 0.808 319 K CB 2.614 35.103 32.500 -0.017 0.000 1.189 319 K HN 0.514 nan 8.250 nan 0.000 0.428 320 K N 1.122 121.498 120.400 -0.041 0.000 2.174 320 K HA 0.500 4.820 4.320 0.000 0.000 0.275 320 K C -1.071 175.481 176.600 -0.081 0.000 1.015 320 K CA -0.317 55.933 56.287 -0.060 0.000 0.933 320 K CB 1.469 33.922 32.500 -0.078 0.000 1.025 320 K HN 0.665 nan 8.250 nan 0.000 0.463 321 A N 2.915 125.687 122.820 -0.079 0.000 2.449 321 A HA 0.340 4.660 4.320 0.000 0.000 0.302 321 A C -1.120 176.419 177.584 -0.075 0.000 1.048 321 A CA -0.827 51.162 52.037 -0.081 0.000 0.708 321 A CB 0.650 19.642 19.000 -0.013 0.000 1.274 321 A HN 0.758 nan 8.150 nan 0.000 0.410 322 H N 1.693 120.774 119.070 0.018 0.000 3.094 322 H HA -0.019 4.537 4.556 0.000 0.000 0.320 322 H C 1.153 176.505 175.328 0.040 0.000 1.000 322 H CA 1.053 57.118 56.048 0.028 0.000 1.413 322 H CB 0.929 30.710 29.762 0.031 0.000 1.405 322 H HN 0.673 nan 8.280 nan 0.000 0.586 323 I N 1.970 122.638 120.570 0.164 0.000 2.315 323 I HA -0.121 4.050 4.170 0.000 0.000 0.248 323 I C 0.774 176.989 176.117 0.162 0.000 1.117 323 I CA 1.410 62.784 61.300 0.123 0.000 1.404 323 I CB 0.300 38.351 38.000 0.084 0.000 1.071 323 I HN 0.594 nan 8.210 nan 0.000 0.419 324 E N 1.064 121.372 120.200 0.180 0.000 2.255 324 E HA 0.412 4.762 4.350 0.000 0.000 0.256 324 E C -0.910 175.812 176.600 0.204 0.000 0.887 324 E CA -0.675 55.866 56.400 0.235 0.000 0.782 324 E CB 0.719 30.495 29.700 0.127 0.000 1.214 324 E HN 0.078 nan 8.360 nan 0.000 0.417 325 K N 3.314 123.856 120.400 0.237 0.000 2.568 325 K HA 0.177 4.498 4.320 0.000 0.000 0.273 325 K C -1.321 175.263 176.600 -0.027 0.000 0.951 325 K CA -0.425 55.910 56.287 0.079 0.000 0.854 325 K CB 1.146 33.646 32.500 -0.001 0.000 1.424 325 K HN 0.554 nan 8.250 nan 0.000 0.427 326 D N 1.454 121.824 120.400 -0.050 0.000 2.800 326 D HA -0.205 4.435 4.640 0.000 0.000 0.232 326 D C -0.810 175.353 176.300 -0.228 0.000 1.137 326 D CA 1.088 55.001 54.000 -0.144 0.000 0.718 326 D CB -1.266 39.410 40.800 -0.206 0.000 1.084 326 D HN 0.163 nan 8.370 nan 0.000 0.432 327 F N 0.277 120.217 119.950 -0.015 0.000 2.458 327 F HA 0.681 5.208 4.527 0.000 0.000 0.330 327 F C 0.606 176.430 175.800 0.039 0.000 1.082 327 F CA -0.856 57.152 58.000 0.013 0.000 0.995 327 F CB 1.745 40.755 39.000 0.017 0.000 1.170 327 F HN -0.040 nan 8.300 nan 0.000 0.478 328 I N 1.966 122.722 120.570 0.310 0.000 2.607 328 I HA 0.717 4.887 4.170 0.000 0.000 0.290 328 I C -1.541 174.756 176.117 0.299 0.000 1.129 328 I CA -0.435 61.028 61.300 0.271 0.000 1.042 328 I CB 1.408 39.562 38.000 0.256 0.000 1.242 328 I HN 0.638 nan 8.210 nan 0.000 0.421 329 A N 6.591 129.550 122.820 0.232 0.000 2.330 329 A HA 0.765 5.086 4.320 0.000 0.000 0.327 329 A C -1.626 176.094 177.584 0.227 0.000 1.155 329 A CA -0.345 51.810 52.037 0.197 0.000 0.803 329 A CB 1.060 20.121 19.000 0.102 0.000 1.208 329 A HN 0.565 nan 8.150 nan 0.000 0.477 330 F N 2.636 122.551 119.950 -0.059 0.000 2.496 330 F HA 0.537 5.064 4.527 0.000 0.000 0.341 330 F C -0.511 175.175 175.800 -0.190 0.000 1.134 330 F CA -1.596 56.284 58.000 -0.199 0.000 0.968 330 F CB 0.974 39.596 39.000 -0.630 0.000 1.205 330 F HN 0.616 nan 8.300 nan 0.000 0.436 331 C N 2.887 122.001 119.300 -0.311 0.000 2.397 331 C HA 0.412 4.872 4.460 0.000 0.000 0.343 331 C C 1.728 175.990 174.990 -1.214 0.000 1.188 331 C CA -0.091 58.559 59.018 -0.612 0.000 1.992 331 C CB 1.501 29.041 27.740 -0.334 0.000 2.358 331 C HN 0.879 nan 8.230 nan 0.000 0.518 332 S N 0.759 115.635 115.700 -1.374 0.000 2.453 332 S HA 0.025 4.495 4.470 0.000 0.000 0.231 332 S C 0.547 174.632 174.600 -0.858 0.000 1.005 332 S CA 0.656 57.888 58.200 -1.613 0.000 0.949 332 S CB -0.372 62.207 63.200 -1.035 0.000 0.774 332 S HN 1.009 nan 8.310 nan 0.000 0.510 333 S N 0.337 115.689 115.700 -0.580 0.000 2.688 333 S HA 0.594 5.064 4.470 0.000 0.000 0.275 333 S C -0.523 173.922 174.600 -0.257 0.000 1.175 333 S CA -0.708 57.271 58.200 -0.369 0.000 0.818 333 S CB 0.866 63.890 63.200 -0.293 0.000 1.157 333 S HN 0.365 nan 8.310 nan 0.000 0.482 334 T N -0.226 114.224 114.554 -0.173 0.000 2.868 334 T HA 0.575 4.925 4.350 0.000 0.000 0.292 334 T C -2.883 171.750 174.700 -0.112 0.000 1.028 334 T CA -1.470 60.560 62.100 -0.116 0.000 1.059 334 T CB -0.355 68.470 68.868 -0.073 0.000 0.991 334 T HN 0.430 nan 8.240 nan 0.000 0.531 335 P HA 0.139 nan 4.420 nan 0.000 0.264 335 P C 0.211 177.466 177.300 -0.075 0.000 1.183 335 P CA 0.600 63.651 63.100 -0.082 0.000 0.763 335 P CB 0.136 31.799 31.700 -0.062 0.000 0.807 336 D N -0.618 119.734 120.400 -0.080 0.000 2.384 336 D HA -0.144 4.497 4.640 0.000 0.000 0.170 336 D C -0.294 175.953 176.300 -0.089 0.000 1.010 336 D CA 1.184 55.140 54.000 -0.074 0.000 1.035 336 D CB -1.591 39.176 40.800 -0.054 0.000 1.093 336 D HN 0.527 nan 8.370 nan 0.000 0.476 337 N N -0.023 118.612 118.700 -0.108 0.000 2.384 337 N HA 0.504 5.245 4.740 0.000 0.000 0.301 337 N C -0.046 175.354 175.510 -0.184 0.000 1.133 337 N CA -0.748 52.230 53.050 -0.120 0.000 0.853 337 N CB 2.553 40.985 38.487 -0.091 0.000 1.241 337 N HN -0.007 nan 8.380 nan 0.000 0.502 338 V N -0.913 118.863 119.914 -0.229 0.000 2.881 338 V HA 0.487 4.607 4.120 0.000 0.000 0.303 338 V C 0.022 175.857 176.094 -0.433 0.000 1.070 338 V CA -0.176 61.885 62.300 -0.399 0.000 1.074 338 V CB 1.237 32.676 31.823 -0.639 0.000 1.012 338 V HN 0.541 nan 8.190 nan 0.000 0.482 339 S N 2.589 118.004 115.700 -0.475 0.000 2.532 339 S HA 0.671 5.142 4.470 0.000 0.000 0.301 339 S C -1.078 173.274 174.600 -0.413 0.000 1.083 339 S CA -0.383 57.600 58.200 -0.362 0.000 1.025 339 S CB 1.282 64.316 63.200 -0.276 0.000 1.056 339 S HN 0.797 nan 8.310 nan 0.000 0.494 340 W N 1.773 123.071 121.300 -0.005 0.000 2.570 340 W HA 0.684 5.344 4.660 0.000 0.000 0.337 340 W C 0.456 177.014 176.519 0.065 0.000 1.067 340 W CA -0.767 56.599 57.345 0.034 0.000 1.229 340 W CB 0.837 30.334 29.460 0.062 0.000 1.355 340 W HN 0.399 nan 8.180 nan 0.000 0.555 341 R N 2.494 123.185 120.500 0.317 0.000 2.515 341 R HA 0.162 4.502 4.340 0.000 0.000 0.291 341 R C -1.044 175.388 176.300 0.221 0.000 1.046 341 R CA -0.714 55.521 56.100 0.225 0.000 0.914 341 R CB 1.004 31.381 30.300 0.128 0.000 1.191 341 R HN 0.623 nan 8.270 nan 0.000 0.435 342 H N 6.378 125.530 119.070 0.136 0.000 2.848 342 H HA 0.127 4.683 4.556 0.000 0.000 0.317 342 H C -1.576 173.796 175.328 0.074 0.000 1.046 342 H CA -1.393 54.712 56.048 0.096 0.000 1.470 342 H CB 1.810 31.614 29.762 0.070 0.000 1.483 342 H HN 0.489 nan 8.280 nan 0.000 0.548 343 P HA -0.131 nan 4.420 nan 0.000 0.219 343 P C 0.970 178.373 177.300 0.172 0.000 1.146 343 P CA 1.605 64.751 63.100 0.076 0.000 0.808 343 P CB 0.338 32.026 31.700 -0.019 0.000 0.779 344 T N -6.145 108.626 114.554 0.361 0.000 2.964 344 T HA 0.235 4.585 4.350 0.000 0.000 0.249 344 T C 1.715 176.486 174.700 0.118 0.000 1.000 344 T CA -0.063 62.162 62.100 0.208 0.000 0.992 344 T CB -0.401 68.570 68.868 0.171 0.000 1.087 344 T HN -0.119 nan 8.240 nan 0.000 0.489 345 M N 1.390 121.043 119.600 0.089 0.000 2.509 345 M HA 0.336 4.817 4.480 0.000 0.000 0.250 345 M C 1.371 177.694 176.300 0.039 0.000 1.132 345 M CA 0.807 56.068 55.300 -0.065 0.000 1.080 345 M CB -0.308 32.090 32.600 -0.336 0.000 1.408 345 M HN 0.661 nan 8.290 nan 0.000 0.484 346 G N 0.492 109.366 108.800 0.123 0.000 2.631 346 G HA2 -0.169 3.791 3.960 0.000 0.000 0.504 346 G HA3 -0.169 3.791 3.960 0.000 0.000 0.504 346 G C -0.666 174.324 174.900 0.151 0.000 1.306 346 G CA -0.821 44.349 45.100 0.116 0.000 0.897 346 G HN 0.282 nan 8.290 nan 0.000 0.520 347 S N -0.209 115.573 115.700 0.136 0.000 2.510 347 S HA 0.303 4.773 4.470 0.000 0.000 0.279 347 S C 1.808 176.526 174.600 0.196 0.000 1.284 347 S CA -0.083 58.220 58.200 0.171 0.000 1.059 347 S CB 1.541 64.833 63.200 0.153 0.000 0.901 347 S HN 1.183 nan 8.310 nan 0.000 0.491 348 V N 3.520 123.593 119.914 0.265 0.000 2.343 348 V HA -0.189 3.931 4.120 0.000 0.000 0.247 348 V C 1.761 178.097 176.094 0.404 0.000 1.051 348 V CA 1.883 64.368 62.300 0.310 0.000 1.036 348 V CB -0.902 31.149 31.823 0.381 0.000 0.654 348 V HN 0.913 nan 8.190 nan 0.000 0.451 349 F N 0.607 120.704 119.950 0.245 0.000 2.134 349 F HA -0.177 4.351 4.527 0.000 0.000 0.299 349 F C 2.182 178.036 175.800 0.091 0.000 1.097 349 F CA 1.590 59.672 58.000 0.136 0.000 1.264 349 F CB -0.214 38.687 39.000 -0.166 0.000 1.001 349 F HN 0.009 nan 8.300 nan 0.000 0.479 350 I N 0.977 121.503 120.570 -0.073 0.000 2.179 350 I HA -0.188 3.982 4.170 0.000 0.000 0.242 350 I C 2.837 178.897 176.117 -0.095 0.000 1.088 350 I CA 1.572 62.768 61.300 -0.173 0.000 1.357 350 I CB -2.256 35.748 38.000 0.007 0.000 1.051 350 I HN 0.327 nan 8.210 nan 0.000 0.409 351 G N 0.369 109.176 108.800 0.011 0.000 2.418 351 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 351 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 351 G C 1.897 176.825 174.900 0.047 0.000 1.158 351 G CA 0.693 45.811 45.100 0.030 0.000 0.771 351 G HN 0.202 nan 8.290 nan 0.000 0.545 352 R N -0.251 120.300 120.500 0.084 0.000 2.081 352 R HA 0.052 4.392 4.340 0.000 0.000 0.235 352 R C 2.442 178.875 176.300 0.222 0.000 1.131 352 R CA 0.942 57.147 56.100 0.175 0.000 0.960 352 R CB -0.877 29.557 30.300 0.222 0.000 0.856 352 R HN 0.379 nan 8.270 nan 0.000 0.436 353 L N 0.159 121.372 121.223 -0.016 0.000 2.017 353 L HA -0.066 4.275 4.340 0.000 0.000 0.208 353 L C 1.918 178.846 176.870 0.097 0.000 1.073 353 L CA 1.715 56.542 54.840 -0.022 0.000 0.745 353 L CB -0.437 41.398 42.059 -0.373 0.000 0.894 353 L HN 0.233 nan 8.230 nan 0.000 0.432 354 I N -0.370 120.223 120.570 0.037 0.000 2.163 354 I HA -0.326 3.844 4.170 0.000 0.000 0.243 354 I C 2.432 178.589 176.117 0.066 0.000 1.085 354 I CA 1.705 63.035 61.300 0.049 0.000 1.347 354 I CB -0.366 37.647 38.000 0.020 0.000 1.044 354 I HN 0.344 nan 8.210 nan 0.000 0.408 355 E N -0.351 119.890 120.200 0.069 0.000 2.085 355 E HA -0.258 4.092 4.350 0.000 0.000 0.194 355 E C 2.111 178.702 176.600 -0.016 0.000 0.994 355 E CA 1.496 57.900 56.400 0.006 0.000 0.801 355 E CB -0.138 29.549 29.700 -0.022 0.000 0.743 355 E HN 0.581 nan 8.360 nan 0.000 0.453 356 H N -0.701 118.439 119.070 0.116 0.000 2.395 356 H HA 0.009 4.566 4.556 0.000 0.000 0.299 356 H C 1.934 177.383 175.328 0.201 0.000 1.070 356 H CA 1.079 57.270 56.048 0.238 0.000 1.356 356 H CB 0.139 30.082 29.762 0.302 0.000 1.401 356 H HN 0.070 nan 8.280 nan 0.000 0.524 357 M N 0.355 120.102 119.600 0.244 0.000 2.117 357 M HA -0.174 4.306 4.480 0.000 0.000 0.262 357 M C 1.940 178.273 176.300 0.056 0.000 1.065 357 M CA 1.529 56.914 55.300 0.142 0.000 1.114 357 M CB -0.790 31.883 32.600 0.122 0.000 1.361 357 M HN 0.406 nan 8.290 nan 0.000 0.408 358 Q N -0.396 119.417 119.800 0.021 0.000 2.124 358 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 358 Q C 1.978 177.920 176.000 -0.096 0.000 0.977 358 Q CA 1.799 57.583 55.803 -0.032 0.000 0.850 358 Q CB -0.088 28.625 28.738 -0.041 0.000 0.901 358 Q HN 0.562 nan 8.270 nan 0.000 0.429 359 E N -0.711 119.380 120.200 -0.181 0.000 2.102 359 E HA -0.111 4.239 4.350 0.000 0.000 0.190 359 E C 0.684 177.013 176.600 -0.452 0.000 0.971 359 E CA 0.773 56.920 56.400 -0.423 0.000 0.821 359 E CB 0.240 29.493 29.700 -0.746 0.000 0.777 359 E HN 0.341 nan 8.360 nan 0.000 0.460 360 Y N -0.975 119.326 120.300 0.002 0.000 2.481 360 Y HA 0.467 5.017 4.550 0.000 0.000 0.247 360 Y C 1.646 177.526 175.900 -0.034 0.000 1.151 360 Y CA 0.157 58.255 58.100 -0.002 0.000 1.238 360 Y CB 0.304 38.779 38.460 0.025 0.000 1.179 360 Y HN 0.142 nan 8.280 nan 0.000 0.524 361 A N 0.051 122.907 122.820 0.060 0.000 1.978 361 A HA -0.239 4.081 4.320 0.000 0.000 0.220 361 A C 2.201 179.772 177.584 -0.022 0.000 1.170 361 A CA 1.861 53.883 52.037 -0.025 0.000 0.636 361 A CB -1.381 17.594 19.000 -0.041 0.000 0.810 361 A HN 0.688 nan 8.150 nan 0.000 0.448 362 C N -1.112 118.198 119.300 0.016 0.000 2.435 362 C HA 0.072 4.532 4.460 0.000 0.000 0.279 362 C C 2.589 177.605 174.990 0.043 0.000 1.321 362 C CA 1.138 60.176 59.018 0.033 0.000 1.752 362 C CB -1.157 26.603 27.740 0.033 0.000 1.959 362 C HN 0.724 nan 8.230 nan 0.000 0.500 363 S N -2.029 113.720 115.700 0.082 0.000 2.604 363 S HA 0.333 4.803 4.470 0.000 0.000 0.235 363 S C 0.205 174.915 174.600 0.182 0.000 1.043 363 S CA -0.038 58.227 58.200 0.109 0.000 0.997 363 S CB -0.456 62.814 63.200 0.116 0.000 0.956 363 S HN 0.661 nan 8.310 nan 0.000 0.535 364 C N 3.084 122.466 119.300 0.137 0.000 2.634 364 C HA 0.732 5.192 4.460 0.000 0.000 0.313 364 C C -0.258 174.541 174.990 -0.318 0.000 1.198 364 C CA -1.225 57.793 59.018 0.000 0.000 1.605 364 C CB 1.301 29.005 27.740 -0.061 0.000 2.196 364 C HN 0.732 nan 8.230 nan 0.000 0.486 365 D N 0.482 120.433 120.400 -0.747 0.000 2.358 365 D HA 0.280 4.920 4.640 0.000 0.000 0.244 365 D C 1.216 177.132 176.300 -0.640 0.000 1.163 365 D CA -0.551 52.850 54.000 -0.998 0.000 0.945 365 D CB 0.669 40.775 40.800 -1.157 0.000 1.152 365 D HN 0.392 nan 8.370 nan 0.000 0.451 366 V N -1.266 118.248 119.914 -0.667 0.000 2.392 366 V HA -0.264 3.856 4.120 0.000 0.000 0.249 366 V C 1.831 177.310 176.094 -1.024 0.000 1.059 366 V CA 1.711 63.496 62.300 -0.858 0.000 1.051 366 V CB -1.075 30.255 31.823 -0.821 0.000 0.658 366 V HN 0.622 nan 8.190 nan 0.000 0.455 367 E N 0.377 120.206 120.200 -0.618 0.000 2.085 367 E HA -0.229 4.122 4.350 0.000 0.000 0.194 367 E C 2.330 178.740 176.600 -0.316 0.000 0.994 367 E CA 1.831 57.990 56.400 -0.400 0.000 0.801 367 E CB -0.179 29.384 29.700 -0.230 0.000 0.743 367 E HN 0.785 nan 8.360 nan 0.000 0.453 368 E N 0.454 120.464 120.200 -0.316 0.000 2.051 368 E HA -0.180 4.170 4.350 0.000 0.000 0.192 368 E C 2.199 178.666 176.600 -0.222 0.000 0.991 368 E CA 0.878 57.134 56.400 -0.240 0.000 0.799 368 E CB -0.117 29.443 29.700 -0.233 0.000 0.748 368 E HN 0.277 nan 8.360 nan 0.000 0.449 369 I N 0.644 121.057 120.570 -0.262 0.000 2.163 369 I HA -0.266 3.904 4.170 0.000 0.000 0.243 369 I C 2.108 178.247 176.117 0.036 0.000 1.085 369 I CA 0.942 62.174 61.300 -0.112 0.000 1.347 369 I CB -0.277 37.663 38.000 -0.099 0.000 1.044 369 I HN 0.043 nan 8.210 nan 0.000 0.408 370 F N 0.903 120.695 119.950 -0.263 0.000 2.134 370 F HA -0.153 4.374 4.527 0.000 0.000 0.299 370 F C 2.665 178.276 175.800 -0.315 0.000 1.097 370 F CA 1.173 58.848 58.000 -0.541 0.000 1.264 370 F CB -1.217 37.146 39.000 -1.062 0.000 1.001 370 F HN 0.051 nan 8.300 nan 0.000 0.479 371 R N 0.958 121.440 120.500 -0.030 0.000 2.091 371 R HA -0.178 4.162 4.340 0.000 0.000 0.238 371 R C 2.132 178.468 176.300 0.061 0.000 1.136 371 R CA 1.563 57.669 56.100 0.011 0.000 0.959 371 R CB -0.167 30.109 30.300 -0.040 0.000 0.856 371 R HN 0.218 nan 8.270 nan 0.000 0.437 372 K N -0.205 120.189 120.400 -0.009 0.000 2.057 372 K HA -0.097 4.223 4.320 0.000 0.000 0.207 372 K C 2.042 178.632 176.600 -0.017 0.000 1.049 372 K CA 1.529 57.815 56.287 -0.001 0.000 0.931 372 K CB -0.063 32.376 32.500 -0.102 0.000 0.714 372 K HN 0.036 nan 8.250 nan 0.000 0.440 373 V N 1.575 121.422 119.914 -0.112 0.000 2.287 373 V HA -0.281 3.839 4.120 0.000 0.000 0.248 373 V C 2.234 178.526 176.094 0.329 0.000 1.053 373 V CA 1.735 63.988 62.300 -0.079 0.000 1.027 373 V CB -0.510 31.484 31.823 0.284 0.000 0.646 373 V HN 0.306 nan 8.190 nan 0.000 0.447 374 R N -0.918 119.817 120.500 0.393 0.000 2.091 374 R HA -0.196 4.144 4.340 0.000 0.000 0.238 374 R C 2.278 178.786 176.300 0.347 0.000 1.136 374 R CA 2.058 58.392 56.100 0.390 0.000 0.959 374 R CB -0.643 29.835 30.300 0.296 0.000 0.856 374 R HN 0.552 nan 8.270 nan 0.000 0.437 375 F N 2.032 122.070 119.950 0.146 0.000 2.161 375 F HA -0.262 4.265 4.527 0.000 0.000 0.300 375 F C 2.589 178.457 175.800 0.113 0.000 1.089 375 F CA 1.797 59.862 58.000 0.108 0.000 1.282 375 F CB -0.217 38.819 39.000 0.061 0.000 1.010 375 F HN 0.025 nan 8.300 nan 0.000 0.485 376 S N -0.500 115.269 115.700 0.116 0.000 2.442 376 S HA -0.228 4.242 4.470 0.000 0.000 0.236 376 S C 1.581 176.039 174.600 -0.236 0.000 1.007 376 S CA 1.133 59.295 58.200 -0.064 0.000 0.965 376 S CB -1.274 61.940 63.200 0.022 0.000 0.773 376 S HN 0.382 nan 8.310 nan 0.000 0.504 377 F N 1.672 121.608 119.950 -0.023 0.000 2.765 377 F HA 0.373 4.900 4.527 0.000 0.000 0.302 377 F C 2.072 177.835 175.800 -0.061 0.000 1.111 377 F CA -0.077 57.916 58.000 -0.012 0.000 1.359 377 F CB -0.169 38.860 39.000 0.048 0.000 1.097 377 F HN 0.274 nan 8.300 nan 0.000 0.577 378 E N 0.424 120.606 120.200 -0.031 0.000 2.070 378 E HA -0.200 4.150 4.350 0.000 0.000 0.197 378 E C 0.736 177.304 176.600 -0.053 0.000 1.004 378 E CA 1.085 57.433 56.400 -0.086 0.000 0.805 378 E CB 0.022 29.534 29.700 -0.313 0.000 0.744 378 E HN 0.118 nan 8.360 nan 0.000 0.451 379 Q N 1.237 120.982 119.800 -0.091 0.000 2.293 379 Q HA 0.090 4.430 4.340 0.000 0.000 0.263 379 Q C -1.963 174.032 176.000 -0.009 0.000 1.002 379 Q CA -1.611 54.160 55.803 -0.053 0.000 0.910 379 Q CB 1.049 29.741 28.738 -0.076 0.000 1.185 379 Q HN 0.305 nan 8.270 nan 0.000 0.401 380 P HA 0.061 nan 4.420 nan 0.000 0.237 380 P C -0.708 176.594 177.300 0.003 0.000 1.723 380 P CA -0.160 62.956 63.100 0.027 0.000 0.882 380 P CB 0.203 31.921 31.700 0.029 0.000 1.810 381 D N 0.672 121.063 120.400 -0.015 0.000 2.389 381 D HA 0.250 4.890 4.640 0.000 0.000 0.247 381 D C 1.633 177.896 176.300 -0.061 0.000 1.128 381 D CA 0.843 54.821 54.000 -0.037 0.000 0.884 381 D CB 0.904 41.676 40.800 -0.046 0.000 1.194 381 D HN 0.194 nan 8.370 nan 0.000 0.441 382 G N 3.714 112.465 108.800 -0.082 0.000 2.634 382 G HA2 -0.375 3.586 3.960 0.000 0.000 0.318 382 G HA3 -0.375 3.586 3.960 0.000 0.000 0.318 382 G C 0.201 174.971 174.900 -0.215 0.000 1.207 382 G CA -0.009 45.006 45.100 -0.142 0.000 0.987 382 G HN 0.596 nan 8.290 nan 0.000 0.547 383 R N 1.858 122.131 120.500 -0.378 0.000 2.891 383 R HA 0.568 4.909 4.340 0.000 0.000 0.248 383 R C 0.755 176.885 176.300 -0.283 0.000 1.439 383 R CA 0.339 55.998 56.100 -0.734 0.000 1.288 383 R CB 0.229 29.563 30.300 -1.610 0.000 1.212 383 R HN 0.799 nan 8.270 nan 0.000 0.605 384 A N 3.027 125.856 122.820 0.015 0.000 2.425 384 A HA 0.198 4.519 4.320 0.000 0.000 0.249 384 A C 0.052 177.812 177.584 0.294 0.000 1.084 384 A CA -0.056 52.076 52.037 0.158 0.000 0.781 384 A CB 0.368 19.434 19.000 0.110 0.000 1.019 384 A HN 0.730 nan 8.150 nan 0.000 0.490 385 Q N 0.693 120.635 119.800 0.237 0.000 2.522 385 Q HA 0.669 5.009 4.340 0.000 0.000 0.285 385 Q C -1.655 174.305 176.000 -0.067 0.000 0.982 385 Q CA -0.968 54.882 55.803 0.078 0.000 0.805 385 Q CB 1.398 30.164 28.738 0.046 0.000 1.457 385 Q HN 0.581 nan 8.270 nan 0.000 0.394 386 M N 1.952 121.457 119.600 -0.158 0.000 2.035 386 M HA 0.489 4.969 4.480 0.000 0.000 0.286 386 M C -2.803 173.351 176.300 -0.244 0.000 0.907 386 M CA -2.091 53.120 55.300 -0.149 0.000 0.935 386 M CB 1.621 34.204 32.600 -0.028 0.000 1.557 386 M HN 0.412 nan 8.290 nan 0.000 0.426 387 P HA 0.238 nan 4.420 nan 0.000 0.267 387 P C -1.009 176.269 177.300 -0.037 0.000 1.200 387 P CA 0.164 63.029 63.100 -0.391 0.000 0.772 387 P CB 0.520 31.991 31.700 -0.382 0.000 0.855 388 T N 0.829 115.362 114.554 -0.035 0.000 2.886 388 T HA 0.454 4.805 4.350 0.000 0.000 0.292 388 T C -0.514 174.350 174.700 0.273 0.000 1.012 388 T CA -0.689 61.478 62.100 0.111 0.000 0.982 388 T CB 0.960 69.819 68.868 -0.015 0.000 1.018 388 T HN 0.337 nan 8.240 nan 0.000 0.451 389 T N 1.434 116.132 114.554 0.240 0.000 2.856 389 T HA 0.645 4.995 4.350 0.000 0.000 0.292 389 T C -0.375 174.388 174.700 0.104 0.000 0.980 389 T CA -0.851 61.357 62.100 0.180 0.000 1.091 389 T CB 1.223 70.138 68.868 0.078 0.000 0.936 389 T HN 0.560 nan 8.240 nan 0.000 0.503 390 E N 0.922 121.180 120.200 0.098 0.000 2.343 390 E HA 0.447 4.797 4.350 0.000 0.000 0.270 390 E C -0.477 176.153 176.600 0.050 0.000 0.895 390 E CA -1.251 55.179 56.400 0.050 0.000 0.767 390 E CB 1.911 31.622 29.700 0.018 0.000 1.248 390 E HN 0.715 nan 8.360 nan 0.000 0.440 391 R N 0.639 121.152 120.500 0.021 0.000 3.188 391 R HA -0.171 4.169 4.340 0.000 0.000 0.247 391 R C -1.152 175.181 176.300 0.055 0.000 0.918 391 R CA -0.038 56.066 56.100 0.007 0.000 0.629 391 R CB -1.383 28.887 30.300 -0.049 0.000 1.087 391 R HN 0.193 nan 8.270 nan 0.000 0.462 392 V N 1.658 121.608 119.914 0.061 0.000 2.408 392 V HA 0.172 4.292 4.120 0.000 0.000 0.267 392 V C 1.322 177.454 176.094 0.063 0.000 1.047 392 V CA 0.606 62.954 62.300 0.080 0.000 0.937 392 V CB 1.435 33.293 31.823 0.059 0.000 0.999 392 V HN 0.532 nan 8.190 nan 0.000 0.472 393 T N 1.843 116.453 114.554 0.092 0.000 3.252 393 T HA 0.393 4.743 4.350 0.000 0.000 0.286 393 T C 0.092 174.803 174.700 0.020 0.000 1.013 393 T CA -0.337 61.795 62.100 0.052 0.000 0.914 393 T CB -0.290 68.629 68.868 0.084 0.000 1.131 393 T HN 0.299 nan 8.240 nan 0.000 0.529 394 L N 3.048 124.282 121.223 0.019 0.000 2.534 394 L HA 0.215 4.555 4.340 0.000 0.000 0.271 394 L C 1.907 178.764 176.870 -0.021 0.000 1.178 394 L CA -0.053 54.779 54.840 -0.013 0.000 0.907 394 L CB 0.471 42.525 42.059 -0.009 0.000 1.164 394 L HN 0.435 nan 8.230 nan 0.000 0.482 395 T N -0.239 114.297 114.554 -0.030 0.000 3.037 395 T HA 0.174 4.524 4.350 0.000 0.000 0.251 395 T C 0.910 175.605 174.700 -0.009 0.000 1.079 395 T CA -0.011 62.075 62.100 -0.024 0.000 1.067 395 T CB 0.310 69.161 68.868 -0.029 0.000 0.948 395 T HN 0.505 nan 8.240 nan 0.000 0.496 396 R N -0.694 119.802 120.500 -0.006 0.000 2.930 396 R HA 0.664 5.005 4.340 0.000 0.000 0.257 396 R C -0.944 175.365 176.300 0.014 0.000 1.107 396 R CA -0.977 55.134 56.100 0.018 0.000 0.999 396 R CB 1.210 31.532 30.300 0.037 0.000 1.209 396 R HN 0.130 nan 8.270 nan 0.000 0.486 397 C N 1.576 120.897 119.300 0.036 0.000 2.585 397 C HA 0.240 4.701 4.460 0.000 0.000 0.406 397 C C -0.174 174.837 174.990 0.035 0.000 1.312 397 C CA -0.395 58.598 59.018 -0.042 0.000 1.924 397 C CB -0.800 26.910 27.740 -0.051 0.000 2.578 397 C HN 0.479 nan 8.230 nan 0.000 0.580 398 F N 4.608 124.393 119.950 -0.274 0.000 2.334 398 F HA 0.446 4.973 4.527 0.000 0.000 0.365 398 F C -0.520 175.051 175.800 -0.383 0.000 1.124 398 F CA -1.461 56.406 58.000 -0.222 0.000 1.166 398 F CB -0.448 38.446 39.000 -0.177 0.000 1.355 398 F HN 0.586 nan 8.300 nan 0.000 0.532 399 Y N 5.539 125.686 120.300 -0.256 0.000 2.323 399 Y HA 0.212 4.762 4.550 0.000 0.000 0.331 399 Y C 0.997 176.448 175.900 -0.748 0.000 1.092 399 Y CA -0.749 56.931 58.100 -0.699 0.000 1.150 399 Y CB 1.292 39.072 38.460 -1.133 0.000 1.200 399 Y HN 0.359 nan 8.280 nan 0.000 0.472 400 L N 2.975 123.855 121.223 -0.572 0.000 2.418 400 L HA 0.009 4.349 4.340 0.000 0.000 0.218 400 L C 0.212 177.081 176.870 -0.002 0.000 1.125 400 L CA 0.642 55.286 54.840 -0.327 0.000 0.835 400 L CB -0.928 40.947 42.059 -0.306 0.000 0.953 400 L HN 0.768 nan 8.230 nan 0.000 0.454 401 F N 0.389 120.365 119.950 0.042 0.000 2.783 401 F HA -0.179 4.348 4.527 0.000 0.000 0.222 401 F C -1.553 174.332 175.800 0.143 0.000 1.028 401 F CA -0.784 57.255 58.000 0.064 0.000 0.862 401 F CB -1.912 37.087 39.000 -0.001 0.000 0.744 401 F HN 0.176 nan 8.300 nan 0.000 0.850 402 P HA 0.250 nan 4.420 nan 0.000 0.264 402 P C 1.081 178.483 177.300 0.170 0.000 1.193 402 P CA 1.479 64.670 63.100 0.150 0.000 0.763 402 P CB 1.290 33.034 31.700 0.074 0.000 0.810 403 G N 1.837 110.695 108.800 0.096 0.000 2.232 403 G HA2 -0.173 3.787 3.960 0.000 0.000 0.226 403 G HA3 -0.173 3.787 3.960 0.000 0.000 0.226 403 G C 0.062 174.870 174.900 -0.153 0.000 0.996 403 G CA -0.082 45.001 45.100 -0.028 0.000 0.626 403 G HN 0.659 nan 8.290 nan 0.000 0.509 404 H N 0.000 119.115 119.070 0.076 0.000 2.539 404 H HA 0.000 4.556 4.556 0.000 0.000 0.296 404 H CA 0.000 56.079 56.048 0.052 0.000 1.023 404 H CB 0.000 29.782 29.762 0.032 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496