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 1gk4_1_E DATA FIRST_RESID 337 DATA SEQUENCE NESLERQMRE MEENFAVEAA NYQDTIGRLQ DEIQNMKEEM ARHLREYQDL DATA SEQUENCE LNVKMALDIE IATYRKLLEG 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 337 N HA 0.000 nan 4.740 nan 0.000 0.000 337 N C 0.000 175.513 175.510 0.005 0.000 0.000 337 N CA 0.000 53.053 53.050 0.005 0.000 0.000 337 N CB 0.000 38.490 38.487 0.005 0.000 0.000 338 E N 0.711 120.914 120.200 0.004 0.000 2.360 338 E HA -0.310 4.040 4.350 0.000 0.000 0.251 338 E C 0.164 176.765 176.600 0.003 0.000 1.042 338 E CA 2.477 58.879 56.400 0.003 0.000 1.063 338 E CB -0.561 29.140 29.700 0.003 0.000 0.970 338 E HN 0.718 nan 8.360 nan 0.000 0.513 339 S N -0.100 115.602 115.700 0.003 0.000 2.558 339 S HA -0.076 4.394 4.470 0.000 0.000 0.287 339 S C 1.385 175.986 174.600 0.003 0.000 1.321 339 S CA -0.190 58.012 58.200 0.003 0.000 1.048 339 S CB 0.741 63.943 63.200 0.003 0.000 0.844 339 S HN 0.264 nan 8.310 nan 0.000 0.512 340 L N 2.249 123.474 121.223 0.002 0.000 2.083 340 L HA -0.024 4.316 4.340 0.000 0.000 0.209 340 L C 2.591 179.463 176.870 0.003 0.000 1.083 340 L CA 1.892 56.733 54.840 0.002 0.000 0.752 340 L CB -1.183 40.876 42.059 0.000 0.000 0.899 340 L HN 0.810 nan 8.230 nan 0.000 0.433 341 E N -1.022 119.180 120.200 0.003 0.000 2.085 341 E HA -0.180 4.170 4.350 0.000 0.000 0.194 341 E C 2.304 178.908 176.600 0.006 0.000 0.994 341 E CA 0.931 57.334 56.400 0.004 0.000 0.801 341 E CB -0.113 29.590 29.700 0.004 0.000 0.743 341 E HN 0.229 nan 8.360 nan 0.000 0.453 342 R N 0.547 121.051 120.500 0.006 0.000 2.096 342 R HA -0.092 4.248 4.340 0.000 0.000 0.235 342 R C 2.255 178.560 176.300 0.009 0.000 1.127 342 R CA 1.215 57.320 56.100 0.008 0.000 0.968 342 R CB -0.491 29.813 30.300 0.006 0.000 0.861 342 R HN 0.395 nan 8.270 nan 0.000 0.440 343 Q N -0.063 119.742 119.800 0.008 0.000 2.084 343 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 343 Q C 2.225 178.231 176.000 0.010 0.000 0.978 343 Q CA 1.390 57.197 55.803 0.008 0.000 0.844 343 Q CB -0.071 28.671 28.738 0.005 0.000 0.898 343 Q HN 0.289 nan 8.270 nan 0.000 0.426 344 M N -0.263 119.342 119.600 0.008 0.000 2.117 344 M HA -0.182 4.298 4.480 0.000 0.000 0.262 344 M C 2.128 178.438 176.300 0.017 0.000 1.065 344 M CA 1.513 56.818 55.300 0.009 0.000 1.114 344 M CB -0.150 32.453 32.600 0.005 0.000 1.361 344 M HN 0.089 nan 8.290 nan 0.000 0.408 345 R N -0.070 120.440 120.500 0.017 0.000 2.091 345 R HA -0.195 4.145 4.340 0.000 0.000 0.238 345 R C 2.142 178.459 176.300 0.028 0.000 1.136 345 R CA 1.772 57.886 56.100 0.022 0.000 0.959 345 R CB -0.408 29.903 30.300 0.017 0.000 0.856 345 R HN 0.466 nan 8.270 nan 0.000 0.437 346 E N 0.611 120.825 120.200 0.024 0.000 2.077 346 E HA -0.208 4.142 4.350 0.000 0.000 0.193 346 E C 1.983 178.606 176.600 0.040 0.000 0.989 346 E CA 1.266 57.682 56.400 0.027 0.000 0.800 346 E CB 0.056 29.768 29.700 0.020 0.000 0.746 346 E HN 0.276 nan 8.360 nan 0.000 0.452 347 M N 0.627 120.250 119.600 0.038 0.000 2.117 347 M HA -0.150 4.330 4.480 0.000 0.000 0.262 347 M C 2.453 178.806 176.300 0.089 0.000 1.065 347 M CA 1.311 56.642 55.300 0.052 0.000 1.114 347 M CB -0.308 32.307 32.600 0.027 0.000 1.361 347 M HN 0.112 nan 8.290 nan 0.000 0.408 348 E N 1.274 121.520 120.200 0.077 0.000 2.110 348 E HA -0.208 4.142 4.350 0.000 0.000 0.193 348 E C 1.466 178.144 176.600 0.129 0.000 0.988 348 E CA 1.540 58.008 56.400 0.114 0.000 0.804 348 E CB -0.056 29.689 29.700 0.075 0.000 0.745 348 E HN 0.590 nan 8.360 nan 0.000 0.458 349 E N 0.058 120.307 120.200 0.082 0.000 2.072 349 E HA -0.112 4.238 4.350 0.000 0.000 0.190 349 E C 2.078 178.714 176.600 0.060 0.000 0.982 349 E CA 0.744 57.179 56.400 0.059 0.000 0.803 349 E CB -0.049 29.672 29.700 0.035 0.000 0.755 349 E HN 0.239 nan 8.360 nan 0.000 0.453 350 N N 0.553 119.298 118.700 0.076 0.000 2.120 350 N HA -0.167 4.573 4.740 0.000 0.000 0.188 350 N C 1.634 177.208 175.510 0.108 0.000 1.024 350 N CA 0.876 53.969 53.050 0.072 0.000 0.852 350 N CB -0.354 38.178 38.487 0.075 0.000 1.003 350 N HN 0.102 nan 8.380 nan 0.000 0.424 351 F N 1.932 121.890 119.950 0.013 0.000 2.102 351 F HA -0.035 4.493 4.527 0.000 0.000 0.298 351 F C 2.241 178.058 175.800 0.027 0.000 1.105 351 F CA 1.106 59.121 58.000 0.026 0.000 1.239 351 F CB -0.669 38.352 39.000 0.035 0.000 0.991 351 F HN 0.024 nan 8.300 nan 0.000 0.474 352 A N -0.099 122.709 122.820 -0.020 0.000 1.958 352 A HA -0.213 4.107 4.320 0.000 0.000 0.221 352 A C 2.334 179.807 177.584 -0.186 0.000 1.178 352 A CA 2.278 54.245 52.037 -0.117 0.000 0.642 352 A CB -1.483 17.514 19.000 -0.005 0.000 0.816 352 A HN 0.300 nan 8.150 nan 0.000 0.453 353 V N -0.210 119.621 119.914 -0.139 0.000 2.307 353 V HA -0.264 3.856 4.120 0.000 0.000 0.245 353 V C 2.404 178.365 176.094 -0.221 0.000 1.045 353 V CA 2.255 64.473 62.300 -0.137 0.000 1.024 353 V CB -0.872 30.898 31.823 -0.087 0.000 0.651 353 V HN 0.655 nan 8.190 nan 0.000 0.449 354 E N 0.556 120.582 120.200 -0.290 0.000 2.031 354 E HA -0.211 4.139 4.350 0.000 0.000 0.193 354 E C 2.363 178.701 176.600 -0.437 0.000 0.994 354 E CA 1.359 57.523 56.400 -0.392 0.000 0.800 354 E CB -0.415 29.116 29.700 -0.283 0.000 0.752 354 E HN 0.569 nan 8.360 nan 0.000 0.447 355 A N 1.541 124.011 122.820 -0.583 0.000 1.948 355 A HA -0.197 4.124 4.320 0.000 0.000 0.220 355 A C 2.379 179.887 177.584 -0.126 0.000 1.177 355 A CA 1.913 53.749 52.037 -0.335 0.000 0.636 355 A CB -0.657 18.029 19.000 -0.523 0.000 0.815 355 A HN 0.308 nan 8.150 nan 0.000 0.449 356 A N 0.017 122.736 122.820 -0.167 0.000 1.898 356 A HA -0.155 4.165 4.320 0.000 0.000 0.216 356 A C 1.923 179.455 177.584 -0.087 0.000 1.181 356 A CA 1.651 53.630 52.037 -0.097 0.000 0.620 356 A CB -0.558 18.386 19.000 -0.094 0.000 0.819 356 A HN 0.535 nan 8.150 nan 0.000 0.442 357 N N -0.898 117.708 118.700 -0.156 0.000 2.120 357 N HA -0.152 4.588 4.740 0.000 0.000 0.188 357 N C 1.489 176.932 175.510 -0.112 0.000 1.024 357 N CA 1.528 54.478 53.050 -0.167 0.000 0.852 357 N CB -0.619 37.710 38.487 -0.264 0.000 1.003 357 N HN 0.581 nan 8.380 nan 0.000 0.424 358 Y N 1.878 122.131 120.300 -0.078 0.000 2.128 358 Y HA -0.112 4.438 4.550 0.000 0.000 0.284 358 Y C 2.474 178.348 175.900 -0.043 0.000 1.154 358 Y CA 1.137 59.204 58.100 -0.055 0.000 1.149 358 Y CB -0.595 37.830 38.460 -0.059 0.000 0.976 358 Y HN 0.189 nan 8.280 nan 0.000 0.505 359 Q N -0.631 119.242 119.800 0.123 0.000 2.170 359 Q HA -0.224 4.116 4.340 0.000 0.000 0.203 359 Q C 1.697 177.717 176.000 0.033 0.000 0.976 359 Q CA 1.632 57.469 55.803 0.058 0.000 0.858 359 Q CB -0.246 28.508 28.738 0.027 0.000 0.907 359 Q HN 0.476 nan 8.270 nan 0.000 0.433 360 D N -0.145 120.265 120.400 0.016 0.000 2.097 360 D HA -0.122 4.518 4.640 0.000 0.000 0.197 360 D C 1.677 177.984 176.300 0.012 0.000 0.984 360 D CA 1.630 55.631 54.000 0.002 0.000 0.826 360 D CB 0.069 40.857 40.800 -0.019 0.000 0.973 360 D HN 0.039 nan 8.370 nan 0.000 0.460 361 T N 0.270 114.838 114.554 0.023 0.000 2.652 361 T HA -0.145 4.205 4.350 0.000 0.000 0.267 361 T C 2.092 176.814 174.700 0.037 0.000 1.039 361 T CA 1.253 63.372 62.100 0.032 0.000 1.153 361 T CB -0.366 68.537 68.868 0.058 0.000 0.863 361 T HN 0.182 nan 8.240 nan 0.000 0.428 362 I N 1.082 121.683 120.570 0.050 0.000 2.091 362 I HA -0.186 3.984 4.170 0.000 0.000 0.239 362 I C 2.942 179.072 176.117 0.021 0.000 1.061 362 I CA 1.565 62.886 61.300 0.035 0.000 1.317 362 I CB -0.895 37.126 38.000 0.035 0.000 1.031 362 I HN 0.347 nan 8.210 nan 0.000 0.401 363 G N 0.432 109.243 108.800 0.018 0.000 2.469 363 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 363 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 363 G C 1.753 176.658 174.900 0.008 0.000 1.150 363 G CA 1.018 46.124 45.100 0.011 0.000 0.763 363 G HN 0.323 nan 8.290 nan 0.000 0.561 364 R N -0.563 119.942 120.500 0.008 0.000 2.070 364 R HA -0.042 4.298 4.340 0.000 0.000 0.232 364 R C 2.485 178.789 176.300 0.006 0.000 1.138 364 R CA 1.247 57.351 56.100 0.006 0.000 0.936 364 R CB -0.458 29.845 30.300 0.005 0.000 0.839 364 R HN 0.265 nan 8.270 nan 0.000 0.429 365 L N 1.634 122.863 121.223 0.010 0.000 2.043 365 L HA -0.220 4.120 4.340 0.000 0.000 0.212 365 L C 2.464 179.338 176.870 0.007 0.000 1.075 365 L CA 1.789 56.634 54.840 0.009 0.000 0.752 365 L CB -1.001 41.066 42.059 0.013 0.000 0.891 365 L HN 0.338 nan 8.230 nan 0.000 0.432 366 Q N -1.000 118.804 119.800 0.007 0.000 2.124 366 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 366 Q C 1.810 177.812 176.000 0.004 0.000 0.977 366 Q CA 1.523 57.329 55.803 0.005 0.000 0.850 366 Q CB -0.149 28.593 28.738 0.006 0.000 0.901 366 Q HN 0.535 nan 8.270 nan 0.000 0.429 367 D N 0.591 120.994 120.400 0.004 0.000 2.097 367 D HA -0.170 4.470 4.640 0.000 0.000 0.197 367 D C 1.644 177.946 176.300 0.003 0.000 0.984 367 D CA 0.973 54.975 54.000 0.003 0.000 0.826 367 D CB -0.161 40.640 40.800 0.003 0.000 0.973 367 D HN 0.296 nan 8.370 nan 0.000 0.460 368 E N 0.307 120.509 120.200 0.002 0.000 2.097 368 E HA -0.169 4.181 4.350 0.000 0.000 0.196 368 E C 2.301 178.902 176.600 0.001 0.000 1.000 368 E CA 0.689 57.090 56.400 0.001 0.000 0.804 368 E CB -0.072 29.628 29.700 0.001 0.000 0.740 368 E HN 0.241 nan 8.360 nan 0.000 0.454 369 I N 0.415 120.986 120.570 0.002 0.000 2.142 369 I HA -0.288 3.882 4.170 0.000 0.000 0.240 369 I C 2.704 178.822 176.117 0.002 0.000 1.078 369 I CA 1.271 62.572 61.300 0.001 0.000 1.343 369 I CB -0.229 37.773 38.000 0.002 0.000 1.046 369 I HN 0.194 nan 8.210 nan 0.000 0.405 370 Q N 1.217 121.019 119.800 0.003 0.000 2.124 370 Q HA -0.251 4.090 4.340 0.000 0.000 0.202 370 Q C 1.823 177.826 176.000 0.005 0.000 0.977 370 Q CA 2.038 57.843 55.803 0.004 0.000 0.850 370 Q CB -0.368 28.372 28.738 0.004 0.000 0.901 370 Q HN 0.383 nan 8.270 nan 0.000 0.429 371 N N -0.844 117.858 118.700 0.004 0.000 2.069 371 N HA -0.151 4.589 4.740 0.000 0.000 0.191 371 N C 1.560 177.073 175.510 0.005 0.000 1.031 371 N CA 1.970 55.023 53.050 0.004 0.000 0.852 371 N CB -0.123 38.366 38.487 0.003 0.000 1.018 371 N HN 0.322 nan 8.380 nan 0.000 0.423 372 M N 0.156 119.758 119.600 0.002 0.000 2.086 372 M HA -0.123 4.357 4.480 0.000 0.000 0.261 372 M C 1.951 178.254 176.300 0.006 0.000 1.067 372 M CA 1.438 56.738 55.300 0.001 0.000 1.116 372 M CB -0.197 32.401 32.600 -0.003 0.000 1.348 372 M HN 0.109 nan 8.290 nan 0.000 0.407 373 K N 0.225 120.628 120.400 0.006 0.000 2.113 373 K HA -0.210 4.110 4.320 0.000 0.000 0.208 373 K C 1.765 178.373 176.600 0.014 0.000 1.047 373 K CA 1.664 57.956 56.287 0.009 0.000 0.928 373 K CB -0.228 32.276 32.500 0.007 0.000 0.716 373 K HN 0.480 nan 8.250 nan 0.000 0.446 374 E N 0.405 120.614 120.200 0.014 0.000 2.072 374 E HA -0.198 4.153 4.350 0.000 0.000 0.190 374 E C 2.040 178.656 176.600 0.026 0.000 0.982 374 E CA 0.938 57.349 56.400 0.018 0.000 0.803 374 E CB 0.032 29.740 29.700 0.014 0.000 0.755 374 E HN 0.201 nan 8.360 nan 0.000 0.453 375 E N 1.228 121.443 120.200 0.024 0.000 2.077 375 E HA -0.156 4.194 4.350 0.000 0.000 0.193 375 E C 1.910 178.544 176.600 0.056 0.000 0.989 375 E CA 1.368 57.788 56.400 0.033 0.000 0.800 375 E CB -0.115 29.594 29.700 0.016 0.000 0.746 375 E HN 0.206 nan 8.360 nan 0.000 0.452 376 M N -0.389 119.237 119.600 0.044 0.000 2.229 376 M HA -0.068 4.412 4.480 0.000 0.000 0.264 376 M C 2.211 178.558 176.300 0.078 0.000 1.063 376 M CA 1.413 56.751 55.300 0.063 0.000 1.114 376 M CB -0.196 32.423 32.600 0.032 0.000 1.387 376 M HN 0.240 nan 8.290 nan 0.000 0.420 377 A N 0.293 123.144 122.820 0.052 0.000 1.897 377 A HA -0.150 4.170 4.320 0.000 0.000 0.215 377 A C 2.176 179.790 177.584 0.051 0.000 1.181 377 A CA 1.454 53.516 52.037 0.042 0.000 0.620 377 A CB -0.629 18.388 19.000 0.028 0.000 0.821 377 A HN 0.437 nan 8.150 nan 0.000 0.443 378 R N -1.095 119.441 120.500 0.061 0.000 2.070 378 R HA -0.212 4.128 4.340 0.000 0.000 0.232 378 R C 2.287 178.638 176.300 0.086 0.000 1.138 378 R CA 1.839 57.978 56.100 0.064 0.000 0.936 378 R CB -0.652 29.688 30.300 0.066 0.000 0.839 378 R HN 0.773 nan 8.270 nan 0.000 0.429 379 H N 0.390 119.477 119.070 0.029 0.000 2.352 379 H HA -0.161 4.395 4.556 0.000 0.000 0.299 379 H C 2.073 177.443 175.328 0.070 0.000 1.097 379 H CA 1.779 57.853 56.048 0.044 0.000 1.311 379 H CB 0.010 29.790 29.762 0.029 0.000 1.377 379 H HN 0.255 nan 8.280 nan 0.000 0.504 380 L N 1.566 122.793 121.223 0.007 0.000 2.187 380 L HA -0.155 4.185 4.340 0.000 0.000 0.213 380 L C 2.548 179.420 176.870 0.004 0.000 1.100 380 L CA 1.373 56.199 54.840 -0.022 0.000 0.765 380 L CB -0.464 41.605 42.059 0.016 0.000 0.904 380 L HN 0.127 nan 8.230 nan 0.000 0.437 381 R N -0.924 119.574 120.500 -0.003 0.000 2.075 381 R HA -0.056 4.284 4.340 0.000 0.000 0.226 381 R C 2.105 178.393 176.300 -0.021 0.000 1.114 381 R CA 1.045 57.147 56.100 0.003 0.000 0.972 381 R CB -0.217 30.087 30.300 0.008 0.000 0.869 381 R HN 0.401 nan 8.270 nan 0.000 0.437 382 E N 0.088 120.255 120.200 -0.055 0.000 2.110 382 E HA -0.229 4.122 4.350 0.000 0.000 0.193 382 E C 1.694 178.236 176.600 -0.098 0.000 0.988 382 E CA 1.191 57.549 56.400 -0.070 0.000 0.804 382 E CB -0.201 29.460 29.700 -0.065 0.000 0.745 382 E HN 0.370 nan 8.360 nan 0.000 0.458 383 Y N 1.830 121.968 120.300 -0.270 0.000 2.163 383 Y HA -0.209 4.341 4.550 0.000 0.000 0.288 383 Y C 2.384 178.218 175.900 -0.110 0.000 1.136 383 Y CA 1.926 59.898 58.100 -0.214 0.000 1.147 383 Y CB -0.122 38.178 38.460 -0.266 0.000 0.987 383 Y HN 0.009 nan 8.280 nan 0.000 0.509 384 Q N -0.339 119.490 119.800 0.049 0.000 2.135 384 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 384 Q C 1.787 177.731 176.000 -0.094 0.000 0.981 384 Q CA 1.838 57.641 55.803 -0.000 0.000 0.856 384 Q CB -0.239 28.531 28.738 0.053 0.000 0.902 384 Q HN 0.531 nan 8.270 nan 0.000 0.425 385 D N 0.141 120.488 120.400 -0.089 0.000 2.097 385 D HA -0.156 4.484 4.640 0.000 0.000 0.197 385 D C 1.676 177.902 176.300 -0.123 0.000 0.984 385 D CA 0.584 54.534 54.000 -0.082 0.000 0.826 385 D CB -0.020 40.746 40.800 -0.057 0.000 0.973 385 D HN 0.123 nan 8.370 nan 0.000 0.460 386 L N 0.485 121.600 121.223 -0.180 0.000 2.046 386 L HA -0.068 4.272 4.340 0.000 0.000 0.208 386 L C 2.132 178.855 176.870 -0.245 0.000 1.077 386 L CA 1.402 56.121 54.840 -0.202 0.000 0.747 386 L CB -0.730 41.186 42.059 -0.239 0.000 0.896 386 L HN 0.223 nan 8.230 nan 0.000 0.432 387 L N -0.502 120.499 121.223 -0.370 0.000 2.083 387 L HA -0.243 4.097 4.340 0.000 0.000 0.209 387 L C 2.052 178.830 176.870 -0.153 0.000 1.083 387 L CA 2.095 56.746 54.840 -0.315 0.000 0.752 387 L CB -0.942 40.887 42.059 -0.383 0.000 0.899 387 L HN 0.531 nan 8.230 nan 0.000 0.433 388 N N -1.112 117.516 118.700 -0.120 0.000 2.135 388 N HA -0.147 4.593 4.740 0.000 0.000 0.186 388 N C 1.836 177.311 175.510 -0.059 0.000 1.027 388 N CA 1.119 54.129 53.050 -0.068 0.000 0.849 388 N CB 0.115 38.572 38.487 -0.051 0.000 1.002 388 N HN 0.115 nan 8.380 nan 0.000 0.425 389 V N 2.044 121.918 119.914 -0.068 0.000 2.469 389 V HA -0.226 3.894 4.120 0.000 0.000 0.251 389 V C 2.427 178.491 176.094 -0.049 0.000 1.064 389 V CA 1.405 63.674 62.300 -0.052 0.000 1.066 389 V CB -0.470 31.320 31.823 -0.055 0.000 0.667 389 V HN 0.326 nan 8.190 nan 0.000 0.461 390 K N 0.336 120.694 120.400 -0.069 0.000 2.007 390 K HA -0.093 4.227 4.320 0.000 0.000 0.206 390 K C 2.078 178.656 176.600 -0.038 0.000 1.047 390 K CA 1.783 58.035 56.287 -0.058 0.000 0.937 390 K CB -0.299 32.152 32.500 -0.082 0.000 0.718 390 K HN 0.428 nan 8.250 nan 0.000 0.438 391 M N 0.493 120.070 119.600 -0.039 0.000 2.358 391 M HA -0.106 4.374 4.480 0.000 0.000 0.264 391 M C 2.293 178.587 176.300 -0.011 0.000 1.064 391 M CA 1.431 56.718 55.300 -0.021 0.000 1.093 391 M CB -0.316 32.272 32.600 -0.020 0.000 1.401 391 M HN 0.167 nan 8.290 nan 0.000 0.440 392 A N 0.489 123.301 122.820 -0.013 0.000 1.897 392 A HA -0.081 4.239 4.320 0.000 0.000 0.215 392 A C 2.036 179.626 177.584 0.009 0.000 1.181 392 A CA 1.124 53.160 52.037 -0.002 0.000 0.620 392 A CB -0.579 18.417 19.000 -0.006 0.000 0.821 392 A HN 0.345 nan 8.150 nan 0.000 0.443 393 L N 0.282 121.506 121.223 0.002 0.000 2.083 393 L HA -0.171 4.169 4.340 0.000 0.000 0.209 393 L C 1.808 178.689 176.870 0.020 0.000 1.083 393 L CA 1.957 56.803 54.840 0.010 0.000 0.752 393 L CB -0.728 41.326 42.059 -0.008 0.000 0.899 393 L HN 0.342 nan 8.230 nan 0.000 0.433 394 D N -0.595 119.811 120.400 0.010 0.000 2.104 394 D HA -0.199 4.441 4.640 0.000 0.000 0.194 394 D C 2.361 178.678 176.300 0.028 0.000 0.994 394 D CA 1.454 55.462 54.000 0.015 0.000 0.830 394 D CB -0.084 40.720 40.800 0.006 0.000 0.959 394 D HN 0.314 nan 8.370 nan 0.000 0.452 395 I N 0.888 121.473 120.570 0.025 0.000 2.099 395 I HA -0.257 3.913 4.170 0.000 0.000 0.239 395 I C 2.509 178.657 176.117 0.052 0.000 1.066 395 I CA 1.189 62.506 61.300 0.028 0.000 1.324 395 I CB -0.305 37.705 38.000 0.017 0.000 1.037 395 I HN 0.025 nan 8.210 nan 0.000 0.401 396 E N 1.282 121.525 120.200 0.072 0.000 2.147 396 E HA -0.257 4.094 4.350 0.000 0.000 0.199 396 E C 2.207 178.960 176.600 0.254 0.000 1.005 396 E CA 1.527 58.013 56.400 0.145 0.000 0.810 396 E CB -0.054 29.738 29.700 0.153 0.000 0.736 396 E HN 0.507 nan 8.360 nan 0.000 0.460 397 I N 0.316 120.979 120.570 0.154 0.000 2.406 397 I HA -0.155 4.015 4.170 0.000 0.000 0.249 397 I C 2.543 178.738 176.117 0.130 0.000 1.122 397 I CA 0.683 62.069 61.300 0.142 0.000 1.431 397 I CB -0.298 37.732 38.000 0.049 0.000 1.087 397 I HN 0.163 nan 8.210 nan 0.000 0.424 398 A N 1.163 124.032 122.820 0.081 0.000 1.940 398 A HA -0.250 4.071 4.320 0.000 0.000 0.219 398 A C 2.453 180.068 177.584 0.052 0.000 1.176 398 A CA 2.624 54.694 52.037 0.054 0.000 0.631 398 A CB -1.189 17.830 19.000 0.032 0.000 0.814 398 A HN 0.532 nan 8.150 nan 0.000 0.446 399 T N -3.975 110.607 114.554 0.046 0.000 2.812 399 T HA -0.138 4.212 4.350 0.000 0.000 0.264 399 T C 1.818 176.507 174.700 -0.019 0.000 1.042 399 T CA 1.407 63.498 62.100 -0.014 0.000 1.140 399 T CB -0.588 68.236 68.868 -0.074 0.000 0.870 399 T HN 0.390 nan 8.240 nan 0.000 0.445 400 Y N 1.638 121.935 120.300 -0.004 0.000 2.181 400 Y HA 0.077 4.627 4.550 0.000 0.000 0.288 400 Y C 3.050 178.948 175.900 -0.003 0.000 1.146 400 Y CA 1.226 59.324 58.100 -0.004 0.000 1.164 400 Y CB -0.264 38.194 38.460 -0.004 0.000 0.982 400 Y HN 0.080 nan 8.280 nan 0.000 0.515 401 R N 0.035 120.634 120.500 0.165 0.000 2.096 401 R HA -0.156 4.184 4.340 0.000 0.000 0.235 401 R C 2.184 178.517 176.300 0.055 0.000 1.127 401 R CA 1.076 57.230 56.100 0.090 0.000 0.968 401 R CB 0.001 30.339 30.300 0.063 0.000 0.861 401 R HN 0.115 nan 8.270 nan 0.000 0.440 402 K N 0.609 121.032 120.400 0.038 0.000 2.097 402 K HA -0.102 4.218 4.320 0.000 0.000 0.206 402 K C 1.979 178.583 176.600 0.007 0.000 1.049 402 K CA 1.106 57.402 56.287 0.013 0.000 0.933 402 K CB -0.181 32.317 32.500 -0.002 0.000 0.717 402 K HN 0.270 nan 8.250 nan 0.000 0.442 403 L N 0.399 121.624 121.223 0.003 0.000 2.291 403 L HA -0.042 4.298 4.340 0.000 0.000 0.214 403 L C 1.527 178.410 176.870 0.021 0.000 1.120 403 L CA 0.509 55.348 54.840 -0.003 0.000 0.799 403 L CB -0.174 41.867 42.059 -0.029 0.000 0.925 403 L HN 0.030 nan 8.230 nan 0.000 0.446 404 L N 0.686 121.933 121.223 0.041 0.000 2.851 404 L HA 0.073 4.413 4.340 0.000 0.000 0.237 404 L C 1.199 178.085 176.870 0.027 0.000 1.257 404 L CA 0.127 54.992 54.840 0.041 0.000 1.061 404 L CB -0.147 41.947 42.059 0.058 0.000 1.372 404 L HN 0.282 nan 8.230 nan 0.000 0.493 405 E N -0.165 120.046 120.200 0.019 0.000 2.887 405 E HA 0.416 4.766 4.350 0.000 0.000 0.206 405 E C 0.163 176.768 176.600 0.009 0.000 0.983 405 E CA -0.054 56.355 56.400 0.014 0.000 1.141 405 E CB 0.830 30.538 29.700 0.013 0.000 1.061 405 E HN 0.217 nan 8.360 nan 0.000 0.468 406 G N 0.000 108.806 108.800 0.009 0.000 5.446 406 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 406 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 406 G CA 0.000 45.103 45.100 0.006 0.000 0.502 406 G HN 0.000 nan 8.290 nan 0.000 0.925