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 2h51_1_B DATA FIRST_RESID 318 DATA SEQUENCE IKKAHIEKDF IAFCSSTPDN VSWRHPTMGS VFIGRLIEHM QEYACSCDVE DATA SEQUENCE EIFRKVRFSF EQPDGRAQMP TTDRVTLTRC 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 0.000 176.109 176.117 -0.013 0.000 1.063 318 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 318 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 319 K N 2.617 123.008 120.400 -0.015 0.000 2.318 319 K HA 0.573 4.893 4.320 0.000 0.000 0.249 319 K C -1.099 175.484 176.600 -0.028 0.000 0.942 319 K CA -1.035 55.239 56.287 -0.021 0.000 0.808 319 K CB 2.664 35.153 32.500 -0.019 0.000 1.189 319 K HN 0.521 nan 8.250 nan 0.000 0.428 320 K N 1.119 121.493 120.400 -0.043 0.000 2.174 320 K HA 0.470 4.790 4.320 0.000 0.000 0.275 320 K C -0.917 175.633 176.600 -0.083 0.000 1.015 320 K CA -0.320 55.929 56.287 -0.063 0.000 0.933 320 K CB 1.466 33.916 32.500 -0.085 0.000 1.025 320 K HN 0.631 nan 8.250 nan 0.000 0.463 321 A N 2.758 125.530 122.820 -0.079 0.000 2.449 321 A HA 0.339 4.659 4.320 0.000 0.000 0.302 321 A C -1.066 176.474 177.584 -0.073 0.000 1.048 321 A CA -0.830 51.160 52.037 -0.078 0.000 0.708 321 A CB 0.656 19.648 19.000 -0.013 0.000 1.274 321 A HN 0.736 nan 8.150 nan 0.000 0.410 322 H N 1.813 120.893 119.070 0.016 0.000 3.034 322 H HA -0.016 4.541 4.556 0.000 0.000 0.324 322 H C 1.158 176.509 175.328 0.039 0.000 1.015 322 H CA 0.901 56.965 56.048 0.026 0.000 1.429 322 H CB 0.964 30.743 29.762 0.028 0.000 1.429 322 H HN 0.677 nan 8.280 nan 0.000 0.585 323 I N 2.165 122.833 120.570 0.164 0.000 2.315 323 I HA -0.129 4.041 4.170 0.000 0.000 0.248 323 I C 0.819 177.038 176.117 0.170 0.000 1.117 323 I CA 1.458 62.833 61.300 0.126 0.000 1.404 323 I CB 0.246 38.299 38.000 0.089 0.000 1.071 323 I HN 0.612 nan 8.210 nan 0.000 0.419 324 E N 1.163 121.476 120.200 0.187 0.000 2.220 324 E HA 0.417 4.767 4.350 0.000 0.000 0.256 324 E C -0.854 175.871 176.600 0.208 0.000 0.881 324 E CA -0.667 55.884 56.400 0.251 0.000 0.766 324 E CB 0.639 30.428 29.700 0.149 0.000 1.187 324 E HN 0.120 nan 8.360 nan 0.000 0.419 325 K N 3.406 123.939 120.400 0.222 0.000 2.587 325 K HA 0.168 4.488 4.320 0.000 0.000 0.276 325 K C -1.297 175.276 176.600 -0.046 0.000 0.956 325 K CA -0.416 55.909 56.287 0.065 0.000 0.857 325 K CB 1.138 33.633 32.500 -0.009 0.000 1.431 325 K HN 0.549 nan 8.250 nan 0.000 0.420 326 D N 1.396 121.760 120.400 -0.059 0.000 2.800 326 D HA -0.205 4.435 4.640 0.000 0.000 0.232 326 D C -0.773 175.389 176.300 -0.229 0.000 1.137 326 D CA 1.134 55.045 54.000 -0.149 0.000 0.718 326 D CB -1.276 39.399 40.800 -0.208 0.000 1.084 326 D HN 0.166 nan 8.370 nan 0.000 0.432 327 F N 0.233 120.175 119.950 -0.014 0.000 2.470 327 F HA 0.684 5.211 4.527 0.000 0.000 0.329 327 F C 0.647 176.471 175.800 0.040 0.000 1.072 327 F CA -0.873 57.136 58.000 0.016 0.000 0.989 327 F CB 1.746 40.758 39.000 0.021 0.000 1.193 327 F HN -0.052 nan 8.300 nan 0.000 0.481 328 I N 1.768 122.529 120.570 0.318 0.000 2.644 328 I HA 0.700 4.870 4.170 0.000 0.000 0.291 328 I C -1.537 174.764 176.117 0.307 0.000 1.180 328 I CA -0.457 61.006 61.300 0.271 0.000 1.040 328 I CB 1.374 39.520 38.000 0.244 0.000 1.255 328 I HN 0.643 nan 8.210 nan 0.000 0.422 329 A N 6.696 129.657 122.820 0.235 0.000 2.317 329 A HA 0.759 5.079 4.320 0.000 0.000 0.327 329 A C -1.562 176.171 177.584 0.248 0.000 1.178 329 A CA -0.338 51.823 52.037 0.207 0.000 0.817 329 A CB 1.022 20.084 19.000 0.104 0.000 1.189 329 A HN 0.568 nan 8.150 nan 0.000 0.489 330 F N 2.695 122.636 119.950 -0.014 0.000 2.496 330 F HA 0.511 5.038 4.527 0.000 0.000 0.341 330 F C -0.559 175.137 175.800 -0.172 0.000 1.134 330 F CA -1.637 56.275 58.000 -0.146 0.000 0.968 330 F CB 0.933 39.635 39.000 -0.496 0.000 1.205 330 F HN 0.606 nan 8.300 nan 0.000 0.436 331 C N 3.070 122.245 119.300 -0.208 0.000 2.365 331 C HA 0.391 4.851 4.460 0.000 0.000 0.349 331 C C 1.806 176.084 174.990 -1.187 0.000 1.191 331 C CA -0.071 58.608 59.018 -0.565 0.000 2.114 331 C CB 1.397 28.954 27.740 -0.304 0.000 2.367 331 C HN 0.880 nan 8.230 nan 0.000 0.530 332 S N 1.036 115.896 115.700 -1.400 0.000 2.447 332 S HA -0.011 4.459 4.470 0.000 0.000 0.233 332 S C 0.566 174.661 174.600 -0.842 0.000 1.006 332 S CA 0.802 58.057 58.200 -1.575 0.000 0.957 332 S CB -0.380 62.265 63.200 -0.924 0.000 0.773 332 S HN 1.015 nan 8.310 nan 0.000 0.507 333 S N 0.311 115.673 115.700 -0.563 0.000 2.638 333 S HA 0.608 5.078 4.470 0.000 0.000 0.274 333 S C -0.467 173.981 174.600 -0.253 0.000 1.157 333 S CA -0.674 57.309 58.200 -0.363 0.000 0.826 333 S CB 1.066 64.092 63.200 -0.292 0.000 1.139 333 S HN 0.393 nan 8.310 nan 0.000 0.474 334 T N -0.549 113.902 114.554 -0.172 0.000 2.828 334 T HA 0.577 4.928 4.350 0.000 0.000 0.290 334 T C -2.871 171.764 174.700 -0.108 0.000 1.019 334 T CA -1.513 60.517 62.100 -0.115 0.000 1.031 334 T CB -0.514 68.310 68.868 -0.074 0.000 1.001 334 T HN 0.444 nan 8.240 nan 0.000 0.531 335 P HA 0.146 nan 4.420 nan 0.000 0.264 335 P C 0.181 177.437 177.300 -0.072 0.000 1.183 335 P CA 0.591 63.645 63.100 -0.077 0.000 0.763 335 P CB 0.116 31.781 31.700 -0.058 0.000 0.807 336 D N -0.618 119.736 120.400 -0.077 0.000 2.384 336 D HA -0.143 4.497 4.640 0.000 0.000 0.170 336 D C -0.289 175.958 176.300 -0.088 0.000 1.010 336 D CA 1.145 55.102 54.000 -0.072 0.000 1.035 336 D CB -1.576 39.192 40.800 -0.053 0.000 1.093 336 D HN 0.523 nan 8.370 nan 0.000 0.476 337 N N 0.046 118.681 118.700 -0.108 0.000 2.384 337 N HA 0.495 5.236 4.740 0.000 0.000 0.301 337 N C -0.016 175.381 175.510 -0.188 0.000 1.133 337 N CA -0.738 52.239 53.050 -0.122 0.000 0.853 337 N CB 2.599 41.029 38.487 -0.094 0.000 1.241 337 N HN -0.000 nan 8.380 nan 0.000 0.502 338 V N -0.833 118.938 119.914 -0.238 0.000 2.881 338 V HA 0.480 4.600 4.120 0.000 0.000 0.303 338 V C 0.045 175.869 176.094 -0.451 0.000 1.070 338 V CA -0.158 61.894 62.300 -0.413 0.000 1.074 338 V CB 1.251 32.675 31.823 -0.665 0.000 1.012 338 V HN 0.534 nan 8.190 nan 0.000 0.482 339 S N 2.559 117.966 115.700 -0.488 0.000 2.532 339 S HA 0.666 5.136 4.470 0.000 0.000 0.301 339 S C -1.083 173.261 174.600 -0.426 0.000 1.083 339 S CA -0.381 57.595 58.200 -0.374 0.000 1.025 339 S CB 1.277 64.314 63.200 -0.271 0.000 1.056 339 S HN 0.795 nan 8.310 nan 0.000 0.494 340 W N 1.825 123.123 121.300 -0.003 0.000 2.512 340 W HA 0.674 5.334 4.660 0.000 0.000 0.335 340 W C 0.462 177.019 176.519 0.064 0.000 1.088 340 W CA -0.765 56.601 57.345 0.035 0.000 1.236 340 W CB 0.829 30.326 29.460 0.063 0.000 1.307 340 W HN 0.398 nan 8.180 nan 0.000 0.567 341 R N 2.606 123.295 120.500 0.315 0.000 2.502 341 R HA 0.166 4.506 4.340 0.000 0.000 0.298 341 R C -0.987 175.444 176.300 0.219 0.000 1.018 341 R CA -0.710 55.523 56.100 0.221 0.000 0.899 341 R CB 0.963 31.338 30.300 0.124 0.000 1.181 341 R HN 0.622 nan 8.270 nan 0.000 0.444 342 H N 6.404 125.555 119.070 0.134 0.000 2.848 342 H HA 0.127 4.684 4.556 0.000 0.000 0.317 342 H C -1.612 173.758 175.328 0.071 0.000 1.046 342 H CA -1.412 54.692 56.048 0.093 0.000 1.470 342 H CB 1.829 31.631 29.762 0.066 0.000 1.483 342 H HN 0.491 nan 8.280 nan 0.000 0.548 343 P HA -0.120 nan 4.420 nan 0.000 0.221 343 P C 1.035 178.424 177.300 0.148 0.000 1.145 343 P CA 1.460 64.588 63.100 0.045 0.000 0.795 343 P CB 0.323 31.996 31.700 -0.045 0.000 0.775 344 T N -6.014 108.744 114.554 0.341 0.000 2.987 344 T HA 0.196 4.546 4.350 0.000 0.000 0.248 344 T C 1.678 176.465 174.700 0.146 0.000 0.997 344 T CA -0.011 62.220 62.100 0.218 0.000 1.013 344 T CB -0.470 68.509 68.868 0.185 0.000 1.077 344 T HN -0.163 nan 8.240 nan 0.000 0.483 345 M N 1.534 121.223 119.600 0.148 0.000 2.556 345 M HA 0.332 4.812 4.480 0.000 0.000 0.245 345 M C 1.461 177.793 176.300 0.053 0.000 1.128 345 M CA 0.826 56.104 55.300 -0.036 0.000 1.069 345 M CB -0.788 31.625 32.600 -0.313 0.000 1.469 345 M HN 0.673 nan 8.290 nan 0.000 0.494 346 G N 0.507 109.386 108.800 0.131 0.000 2.660 346 G HA2 -0.173 3.787 3.960 0.000 0.000 0.247 346 G HA3 -0.173 3.787 3.960 0.000 0.000 0.247 346 G C -0.639 174.349 174.900 0.146 0.000 1.328 346 G CA -0.707 44.462 45.100 0.115 0.000 0.884 346 G HN 0.313 nan 8.290 nan 0.000 0.531 347 S N -0.202 115.574 115.700 0.127 0.000 2.531 347 S HA 0.322 4.792 4.470 0.000 0.000 0.279 347 S C 1.820 176.531 174.600 0.184 0.000 1.305 347 S CA -0.125 58.170 58.200 0.159 0.000 1.058 347 S CB 1.557 64.839 63.200 0.138 0.000 0.899 347 S HN 1.234 nan 8.310 nan 0.000 0.493 348 V N 3.250 123.318 119.914 0.257 0.000 2.343 348 V HA -0.176 3.944 4.120 0.000 0.000 0.247 348 V C 1.771 178.103 176.094 0.397 0.000 1.051 348 V CA 1.792 64.275 62.300 0.305 0.000 1.036 348 V CB -0.967 31.087 31.823 0.386 0.000 0.654 348 V HN 0.895 nan 8.190 nan 0.000 0.451 349 F N 0.827 120.916 119.950 0.233 0.000 2.102 349 F HA -0.178 4.349 4.527 0.000 0.000 0.298 349 F C 2.202 178.040 175.800 0.063 0.000 1.105 349 F CA 1.558 59.630 58.000 0.120 0.000 1.239 349 F CB -0.263 38.628 39.000 -0.182 0.000 0.991 349 F HN -0.000 nan 8.300 nan 0.000 0.474 350 I N 1.043 121.555 120.570 -0.097 0.000 2.179 350 I HA -0.214 3.956 4.170 0.000 0.000 0.242 350 I C 2.859 178.903 176.117 -0.122 0.000 1.088 350 I CA 1.614 62.792 61.300 -0.204 0.000 1.357 350 I CB -2.290 35.696 38.000 -0.022 0.000 1.051 350 I HN 0.327 nan 8.210 nan 0.000 0.409 351 G N 0.327 109.121 108.800 -0.010 0.000 2.440 351 G HA2 -0.305 3.656 3.960 0.000 0.000 0.218 351 G HA3 -0.305 3.656 3.960 0.000 0.000 0.218 351 G C 1.907 176.825 174.900 0.029 0.000 1.154 351 G CA 0.812 45.920 45.100 0.014 0.000 0.767 351 G HN 0.208 nan 8.290 nan 0.000 0.552 352 R N -0.227 120.310 120.500 0.062 0.000 2.081 352 R HA 0.041 4.381 4.340 0.000 0.000 0.235 352 R C 2.454 178.868 176.300 0.190 0.000 1.131 352 R CA 1.034 57.223 56.100 0.149 0.000 0.960 352 R CB -0.880 29.524 30.300 0.173 0.000 0.856 352 R HN 0.379 nan 8.270 nan 0.000 0.436 353 L N 0.226 121.408 121.223 -0.070 0.000 2.017 353 L HA -0.085 4.256 4.340 0.000 0.000 0.208 353 L C 1.931 178.840 176.870 0.064 0.000 1.073 353 L CA 1.757 56.546 54.840 -0.086 0.000 0.745 353 L CB -0.484 41.282 42.059 -0.489 0.000 0.894 353 L HN 0.249 nan 8.230 nan 0.000 0.432 354 I N -0.324 120.251 120.570 0.008 0.000 2.163 354 I HA -0.338 3.832 4.170 0.000 0.000 0.243 354 I C 2.457 178.610 176.117 0.059 0.000 1.085 354 I CA 1.790 63.110 61.300 0.033 0.000 1.347 354 I CB -0.402 37.601 38.000 0.006 0.000 1.044 354 I HN 0.362 nan 8.210 nan 0.000 0.408 355 E N -0.338 119.901 120.200 0.065 0.000 2.085 355 E HA -0.258 4.092 4.350 0.000 0.000 0.194 355 E C 2.124 178.719 176.600 -0.009 0.000 0.994 355 E CA 1.517 57.922 56.400 0.009 0.000 0.801 355 E CB -0.143 29.547 29.700 -0.016 0.000 0.743 355 E HN 0.582 nan 8.360 nan 0.000 0.453 356 H N -0.451 118.688 119.070 0.115 0.000 2.395 356 H HA 0.004 4.561 4.556 0.000 0.000 0.299 356 H C 2.032 177.488 175.328 0.213 0.000 1.070 356 H CA 1.173 57.369 56.048 0.246 0.000 1.356 356 H CB 0.075 30.026 29.762 0.315 0.000 1.401 356 H HN 0.089 nan 8.280 nan 0.000 0.524 357 M N 0.264 120.016 119.600 0.254 0.000 2.117 357 M HA -0.205 4.275 4.480 0.000 0.000 0.262 357 M C 1.988 178.324 176.300 0.060 0.000 1.065 357 M CA 1.564 56.954 55.300 0.150 0.000 1.114 357 M CB -0.718 31.959 32.600 0.127 0.000 1.361 357 M HN 0.412 nan 8.290 nan 0.000 0.408 358 Q N -0.161 119.652 119.800 0.021 0.000 2.135 358 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 358 Q C 1.956 177.900 176.000 -0.094 0.000 0.981 358 Q CA 1.922 57.706 55.803 -0.032 0.000 0.856 358 Q CB -0.107 28.605 28.738 -0.044 0.000 0.902 358 Q HN 0.560 nan 8.270 nan 0.000 0.425 359 E N -0.804 119.288 120.200 -0.179 0.000 2.140 359 E HA -0.106 4.244 4.350 0.000 0.000 0.191 359 E C 0.734 177.065 176.600 -0.449 0.000 0.973 359 E CA 0.713 56.863 56.400 -0.418 0.000 0.829 359 E CB 0.237 29.499 29.700 -0.730 0.000 0.781 359 E HN 0.329 nan 8.360 nan 0.000 0.466 360 Y N -0.919 119.385 120.300 0.008 0.000 2.445 360 Y HA 0.471 5.021 4.550 0.000 0.000 0.247 360 Y C 1.702 177.590 175.900 -0.019 0.000 1.129 360 Y CA 0.153 58.258 58.100 0.008 0.000 1.251 360 Y CB 0.265 38.748 38.460 0.037 0.000 1.176 360 Y HN 0.149 nan 8.280 nan 0.000 0.522 361 A N 0.119 122.987 122.820 0.079 0.000 1.978 361 A HA -0.257 4.063 4.320 0.000 0.000 0.220 361 A C 2.230 179.811 177.584 -0.006 0.000 1.170 361 A CA 1.926 53.959 52.037 -0.007 0.000 0.636 361 A CB -1.420 17.565 19.000 -0.026 0.000 0.810 361 A HN 0.694 nan 8.150 nan 0.000 0.448 362 C N -1.091 118.226 119.300 0.029 0.000 2.435 362 C HA 0.044 4.504 4.460 0.000 0.000 0.279 362 C C 2.628 177.651 174.990 0.055 0.000 1.321 362 C CA 1.224 60.269 59.018 0.044 0.000 1.752 362 C CB -1.209 26.554 27.740 0.039 0.000 1.959 362 C HN 0.758 nan 8.230 nan 0.000 0.500 363 S N -2.045 113.711 115.700 0.093 0.000 2.604 363 S HA 0.338 4.809 4.470 0.000 0.000 0.235 363 S C 0.181 174.893 174.600 0.186 0.000 1.043 363 S CA -0.064 58.205 58.200 0.116 0.000 0.997 363 S CB -0.495 62.776 63.200 0.117 0.000 0.956 363 S HN 0.675 nan 8.310 nan 0.000 0.535 364 C N 3.116 122.501 119.300 0.141 0.000 2.634 364 C HA 0.727 5.187 4.460 0.000 0.000 0.313 364 C C -0.137 174.675 174.990 -0.298 0.000 1.198 364 C CA -1.218 57.804 59.018 0.008 0.000 1.605 364 C CB 1.253 28.963 27.740 -0.049 0.000 2.196 364 C HN 0.736 nan 8.230 nan 0.000 0.486 365 D N 0.561 120.525 120.400 -0.728 0.000 2.377 365 D HA 0.255 4.895 4.640 0.000 0.000 0.245 365 D C 1.217 177.142 176.300 -0.624 0.000 1.196 365 D CA -0.491 52.911 54.000 -0.996 0.000 0.962 365 D CB 0.644 40.749 40.800 -1.157 0.000 1.127 365 D HN 0.396 nan 8.370 nan 0.000 0.471 366 V N -1.475 118.047 119.914 -0.654 0.000 2.407 366 V HA -0.226 3.894 4.120 0.000 0.000 0.248 366 V C 1.820 177.327 176.094 -0.978 0.000 1.055 366 V CA 1.650 63.445 62.300 -0.841 0.000 1.049 366 V CB -1.054 30.243 31.823 -0.876 0.000 0.662 366 V HN 0.607 nan 8.190 nan 0.000 0.455 367 E N 0.445 120.283 120.200 -0.604 0.000 2.085 367 E HA -0.231 4.119 4.350 0.000 0.000 0.194 367 E C 2.311 178.735 176.600 -0.293 0.000 0.994 367 E CA 1.884 58.049 56.400 -0.391 0.000 0.801 367 E CB -0.187 29.374 29.700 -0.232 0.000 0.743 367 E HN 0.786 nan 8.360 nan 0.000 0.453 368 E N 0.475 120.500 120.200 -0.292 0.000 2.051 368 E HA -0.187 4.163 4.350 0.000 0.000 0.192 368 E C 2.205 178.695 176.600 -0.183 0.000 0.991 368 E CA 0.942 57.213 56.400 -0.215 0.000 0.799 368 E CB -0.146 29.426 29.700 -0.214 0.000 0.748 368 E HN 0.281 nan 8.360 nan 0.000 0.449 369 I N 0.640 121.086 120.570 -0.206 0.000 2.226 369 I HA -0.260 3.910 4.170 0.000 0.000 0.245 369 I C 2.115 178.312 176.117 0.134 0.000 1.100 369 I CA 0.909 62.187 61.300 -0.036 0.000 1.374 369 I CB -0.253 37.742 38.000 -0.007 0.000 1.057 369 I HN 0.041 nan 8.210 nan 0.000 0.413 370 F N 0.898 120.734 119.950 -0.190 0.000 2.171 370 F HA -0.136 4.391 4.527 0.000 0.000 0.300 370 F C 2.661 178.307 175.800 -0.258 0.000 1.090 370 F CA 1.140 58.893 58.000 -0.412 0.000 1.293 370 F CB -1.209 37.245 39.000 -0.909 0.000 1.013 370 F HN 0.052 nan 8.300 nan 0.000 0.486 371 R N 0.963 121.465 120.500 0.003 0.000 2.091 371 R HA -0.178 4.162 4.340 0.000 0.000 0.238 371 R C 2.136 178.486 176.300 0.084 0.000 1.136 371 R CA 1.577 57.692 56.100 0.026 0.000 0.959 371 R CB -0.152 30.131 30.300 -0.028 0.000 0.856 371 R HN 0.201 nan 8.270 nan 0.000 0.437 372 K N -0.217 120.201 120.400 0.030 0.000 2.063 372 K HA -0.109 4.211 4.320 0.000 0.000 0.208 372 K C 2.026 178.641 176.600 0.024 0.000 1.048 372 K CA 1.595 57.914 56.287 0.053 0.000 0.928 372 K CB -0.060 32.428 32.500 -0.019 0.000 0.713 372 K HN 0.047 nan 8.250 nan 0.000 0.442 373 V N 1.471 121.337 119.914 -0.080 0.000 2.295 373 V HA -0.264 3.857 4.120 0.000 0.000 0.246 373 V C 2.221 178.515 176.094 0.332 0.000 1.049 373 V CA 1.697 63.948 62.300 -0.082 0.000 1.024 373 V CB -0.506 31.482 31.823 0.274 0.000 0.648 373 V HN 0.297 nan 8.190 nan 0.000 0.447 374 R N -0.868 119.872 120.500 0.400 0.000 2.091 374 R HA -0.196 4.144 4.340 0.000 0.000 0.238 374 R C 2.280 178.790 176.300 0.351 0.000 1.136 374 R CA 2.070 58.406 56.100 0.394 0.000 0.959 374 R CB -0.642 29.832 30.300 0.290 0.000 0.856 374 R HN 0.543 nan 8.270 nan 0.000 0.437 375 F N 1.993 122.033 119.950 0.151 0.000 2.126 375 F HA -0.271 4.257 4.527 0.000 0.000 0.299 375 F C 2.579 178.448 175.800 0.116 0.000 1.096 375 F CA 1.815 59.882 58.000 0.112 0.000 1.255 375 F CB -0.208 38.834 39.000 0.070 0.000 0.997 375 F HN 0.035 nan 8.300 nan 0.000 0.479 376 S N -0.644 115.110 115.700 0.090 0.000 2.465 376 S HA -0.220 4.250 4.470 0.000 0.000 0.241 376 S C 1.479 175.915 174.600 -0.274 0.000 1.000 376 S CA 1.076 59.215 58.200 -0.102 0.000 0.964 376 S CB -1.196 61.997 63.200 -0.012 0.000 0.763 376 S HN 0.390 nan 8.310 nan 0.000 0.512 377 F N 1.414 121.339 119.950 -0.041 0.000 2.695 377 F HA 0.389 4.917 4.527 0.000 0.000 0.303 377 F C 2.030 177.791 175.800 -0.066 0.000 1.091 377 F CA -0.193 57.794 58.000 -0.021 0.000 1.300 377 F CB -0.061 38.963 39.000 0.041 0.000 1.071 377 F HN 0.258 nan 8.300 nan 0.000 0.578 378 E N 0.400 120.583 120.200 -0.029 0.000 2.070 378 E HA -0.191 4.159 4.350 0.000 0.000 0.197 378 E C 0.747 177.319 176.600 -0.047 0.000 1.004 378 E CA 1.061 57.418 56.400 -0.072 0.000 0.805 378 E CB 0.015 29.551 29.700 -0.272 0.000 0.744 378 E HN 0.077 nan 8.360 nan 0.000 0.451 379 Q N 1.303 121.049 119.800 -0.089 0.000 2.296 379 Q HA 0.088 4.428 4.340 0.000 0.000 0.263 379 Q C -1.969 174.027 176.000 -0.007 0.000 1.026 379 Q CA -1.695 54.077 55.803 -0.051 0.000 0.912 379 Q CB 1.057 29.750 28.738 -0.076 0.000 1.198 379 Q HN 0.303 nan 8.270 nan 0.000 0.407 380 P HA 0.064 nan 4.420 nan 0.000 0.237 380 P C -0.712 176.592 177.300 0.007 0.000 1.723 380 P CA -0.197 62.922 63.100 0.031 0.000 0.882 380 P CB 0.225 31.945 31.700 0.033 0.000 1.810 381 D N 0.674 121.067 120.400 -0.012 0.000 2.389 381 D HA 0.238 4.878 4.640 0.000 0.000 0.247 381 D C 1.643 177.908 176.300 -0.058 0.000 1.128 381 D CA 0.836 54.815 54.000 -0.035 0.000 0.884 381 D CB 0.817 41.590 40.800 -0.045 0.000 1.194 381 D HN 0.196 nan 8.370 nan 0.000 0.441 382 G N 3.412 112.165 108.800 -0.079 0.000 2.660 382 G HA2 -0.382 3.578 3.960 0.000 0.000 0.321 382 G HA3 -0.382 3.578 3.960 0.000 0.000 0.321 382 G C 0.218 174.991 174.900 -0.212 0.000 1.246 382 G CA 0.039 45.055 45.100 -0.141 0.000 1.000 382 G HN 0.610 nan 8.290 nan 0.000 0.550 383 R N 1.837 122.102 120.500 -0.391 0.000 3.268 383 R HA 0.528 4.868 4.340 0.000 0.000 0.217 383 R C 0.880 176.999 176.300 -0.301 0.000 1.568 383 R CA 0.302 55.932 56.100 -0.783 0.000 1.322 383 R CB -0.180 29.149 30.300 -1.617 0.000 1.280 383 R HN 0.788 nan 8.270 nan 0.000 0.667 384 A N 2.739 125.572 122.820 0.022 0.000 2.445 384 A HA 0.193 4.513 4.320 0.000 0.000 0.242 384 A C 0.111 177.883 177.584 0.314 0.000 1.075 384 A CA -0.048 52.090 52.037 0.169 0.000 0.777 384 A CB 0.398 19.468 19.000 0.116 0.000 1.013 384 A HN 0.710 nan 8.150 nan 0.000 0.493 385 Q N 0.339 120.282 119.800 0.238 0.000 2.578 385 Q HA 0.642 4.982 4.340 0.000 0.000 0.284 385 Q C -1.693 174.264 176.000 -0.072 0.000 0.960 385 Q CA -0.945 54.903 55.803 0.075 0.000 0.809 385 Q CB 1.317 30.077 28.738 0.037 0.000 1.462 385 Q HN 0.598 nan 8.270 nan 0.000 0.392 386 M N 1.954 121.459 119.600 -0.158 0.000 2.035 386 M HA 0.499 4.979 4.480 0.000 0.000 0.286 386 M C -2.798 173.351 176.300 -0.251 0.000 0.907 386 M CA -2.084 53.122 55.300 -0.156 0.000 0.935 386 M CB 1.616 34.198 32.600 -0.030 0.000 1.557 386 M HN 0.419 nan 8.290 nan 0.000 0.426 387 P HA 0.218 nan 4.420 nan 0.000 0.267 387 P C -0.963 176.340 177.300 0.004 0.000 1.200 387 P CA 0.034 62.919 63.100 -0.359 0.000 0.772 387 P CB 0.630 32.128 31.700 -0.336 0.000 0.855 388 T N 0.985 115.565 114.554 0.044 0.000 2.912 388 T HA 0.437 4.787 4.350 0.000 0.000 0.299 388 T C -0.956 173.900 174.700 0.259 0.000 1.052 388 T CA -0.439 61.741 62.100 0.134 0.000 0.996 388 T CB 0.532 69.403 68.868 0.004 0.000 1.070 388 T HN 0.137 nan 8.240 nan 0.000 0.465 389 T N 4.839 119.491 114.554 0.163 0.000 2.799 389 T HA 0.607 4.957 4.350 0.000 0.000 0.286 389 T C -1.043 173.703 174.700 0.075 0.000 0.973 389 T CA -0.581 61.584 62.100 0.109 0.000 1.035 389 T CB 0.793 69.654 68.868 -0.011 0.000 0.932 389 T HN 0.584 nan 8.240 nan 0.000 0.469 390 D N 1.451 121.899 120.400 0.081 0.000 2.547 390 D HA 0.406 5.047 4.640 0.000 0.000 0.231 390 D C 0.038 176.364 176.300 0.043 0.000 1.099 390 D CA -0.883 53.142 54.000 0.042 0.000 0.901 390 D CB 1.406 42.215 40.800 0.016 0.000 1.478 390 D HN 0.394 nan 8.370 nan 0.000 0.471 391 R N -0.270 120.240 120.500 0.016 0.000 3.251 391 R HA -0.130 4.210 4.340 0.000 0.000 0.249 391 R C -0.696 175.637 176.300 0.055 0.000 0.949 391 R CA 0.117 56.221 56.100 0.006 0.000 0.645 391 R CB -1.543 28.727 30.300 -0.051 0.000 1.065 391 R HN 0.178 nan 8.270 nan 0.000 0.452 392 V N 1.189 121.137 119.914 0.056 0.000 2.389 392 V HA 0.110 4.231 4.120 0.000 0.000 0.264 392 V C 1.401 177.528 176.094 0.055 0.000 1.049 392 V CA 0.787 63.130 62.300 0.072 0.000 0.932 392 V CB 1.300 33.152 31.823 0.047 0.000 1.011 392 V HN 0.469 nan 8.190 nan 0.000 0.475 393 T N 1.946 116.550 114.554 0.084 0.000 3.296 393 T HA 0.395 4.745 4.350 0.000 0.000 0.285 393 T C 0.062 174.772 174.700 0.015 0.000 1.014 393 T CA -0.357 61.770 62.100 0.044 0.000 0.920 393 T CB -0.320 68.589 68.868 0.068 0.000 1.143 393 T HN 0.296 nan 8.240 nan 0.000 0.522 394 L N 2.941 124.173 121.223 0.015 0.000 2.534 394 L HA 0.219 4.559 4.340 0.000 0.000 0.271 394 L C 1.894 178.748 176.870 -0.026 0.000 1.178 394 L CA -0.104 54.725 54.840 -0.018 0.000 0.907 394 L CB 0.453 42.504 42.059 -0.014 0.000 1.164 394 L HN 0.445 nan 8.230 nan 0.000 0.482 395 T N -0.226 114.307 114.554 -0.035 0.000 3.065 395 T HA 0.178 4.528 4.350 0.000 0.000 0.252 395 T C 0.867 175.560 174.700 -0.012 0.000 1.099 395 T CA 0.015 62.098 62.100 -0.028 0.000 1.063 395 T CB 0.266 69.114 68.868 -0.034 0.000 0.948 395 T HN 0.524 nan 8.240 nan 0.000 0.506 396 R N -0.834 119.660 120.500 -0.009 0.000 2.905 396 R HA 0.649 4.989 4.340 0.000 0.000 0.260 396 R C -1.023 175.285 176.300 0.014 0.000 1.086 396 R CA -0.976 55.134 56.100 0.016 0.000 0.978 396 R CB 1.192 31.512 30.300 0.034 0.000 1.215 396 R HN 0.108 nan 8.270 nan 0.000 0.480 397 C N 1.689 121.013 119.300 0.041 0.000 2.585 397 C HA 0.242 4.703 4.460 0.000 0.000 0.406 397 C C -0.195 174.823 174.990 0.048 0.000 1.312 397 C CA -0.340 58.660 59.018 -0.031 0.000 1.924 397 C CB -0.852 26.884 27.740 -0.007 0.000 2.578 397 C HN 0.468 nan 8.230 nan 0.000 0.580 398 F N 4.868 124.660 119.950 -0.264 0.000 2.334 398 F HA 0.436 4.963 4.527 0.000 0.000 0.365 398 F C -0.515 175.062 175.800 -0.371 0.000 1.124 398 F CA -1.446 56.429 58.000 -0.209 0.000 1.166 398 F CB -0.428 38.469 39.000 -0.171 0.000 1.355 398 F HN 0.582 nan 8.300 nan 0.000 0.532 399 Y N 5.791 125.977 120.300 -0.190 0.000 2.320 399 Y HA 0.270 4.820 4.550 0.000 0.000 0.334 399 Y C 1.028 176.523 175.900 -0.675 0.000 1.055 399 Y CA -0.463 57.246 58.100 -0.651 0.000 1.143 399 Y CB 1.502 39.292 38.460 -1.116 0.000 1.193 399 Y HN 0.478 nan 8.280 nan 0.000 0.477 400 L N 2.803 123.709 121.223 -0.529 0.000 2.418 400 L HA 0.016 4.356 4.340 0.000 0.000 0.218 400 L C -0.044 176.852 176.870 0.044 0.000 1.125 400 L CA 0.155 54.822 54.840 -0.288 0.000 0.835 400 L CB -0.221 41.660 42.059 -0.296 0.000 0.953 400 L HN 0.663 nan 8.230 nan 0.000 0.454 401 F N -0.198 119.796 119.950 0.074 0.000 2.783 401 F HA -0.181 4.346 4.527 0.000 0.000 0.222 401 F C -1.710 174.193 175.800 0.171 0.000 1.028 401 F CA -0.959 57.109 58.000 0.112 0.000 0.862 401 F CB -1.941 37.096 39.000 0.062 0.000 0.744 401 F HN 0.129 nan 8.300 nan 0.000 0.850 402 P HA 0.219 nan 4.420 nan 0.000 0.264 402 P C 1.100 178.484 177.300 0.141 0.000 1.193 402 P CA 1.527 64.715 63.100 0.146 0.000 0.763 402 P CB 1.214 32.958 31.700 0.073 0.000 0.810 403 G N 1.671 110.506 108.800 0.058 0.000 2.234 403 G HA2 -0.185 3.775 3.960 0.000 0.000 0.235 403 G HA3 -0.185 3.775 3.960 0.000 0.000 0.235 403 G C 0.071 174.846 174.900 -0.210 0.000 0.997 403 G CA 0.023 45.074 45.100 -0.082 0.000 0.623 403 G HN 0.674 nan 8.290 nan 0.000 0.514 404 H N 0.000 119.119 119.070 0.081 0.000 2.539 404 H HA 0.000 4.556 4.556 0.000 0.000 0.296 404 H CA 0.000 56.081 56.048 0.056 0.000 1.023 404 H CB 0.000 29.785 29.762 0.038 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496