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 2w4s_1_D DATA FIRST_RESID 387 DATA SEQUENCE DTMESIVLNT IVTGLQXXXK EFIARVIKTI GSQRSLQLYE NAMKVENSGG DATA SEQUENCE LLTADMSRRK TIGGVFCYLL KQLVAEDQIT IQEWNYIRQ 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 387 D HA 0.000 nan 4.640 nan 0.000 0.175 387 D C 0.000 176.298 176.300 -0.004 0.000 2.045 387 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 387 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 388 T N 0.281 114.832 114.554 -0.004 0.000 2.937 388 T HA 0.009 4.359 4.350 0.000 0.000 0.260 388 T C 1.705 176.401 174.700 -0.008 0.000 1.051 388 T CA 1.212 63.308 62.100 -0.006 0.000 1.141 388 T CB -0.106 68.759 68.868 -0.005 0.000 0.879 388 T HN 0.121 nan 8.240 nan 0.000 0.459 389 M N 2.317 121.914 119.600 -0.005 0.000 2.080 389 M HA -0.121 4.359 4.480 0.000 0.000 0.260 389 M C 2.210 178.504 176.300 -0.010 0.000 1.068 389 M CA 1.825 57.122 55.300 -0.005 0.000 1.109 389 M CB -0.355 32.245 32.600 -0.000 0.000 1.342 389 M HN 0.345 nan 8.290 nan 0.000 0.405 390 E N -1.745 118.450 120.200 -0.008 0.000 2.274 390 E HA -0.137 4.213 4.350 0.000 0.000 0.194 390 E C 1.920 178.507 176.600 -0.021 0.000 0.996 390 E CA 1.392 57.785 56.400 -0.012 0.000 0.840 390 E CB -0.520 29.178 29.700 -0.004 0.000 0.772 390 E HN 0.531 nan 8.360 nan 0.000 0.491 391 S N -0.003 115.685 115.700 -0.019 0.000 2.453 391 S HA -0.008 4.462 4.470 0.000 0.000 0.231 391 S C 1.782 176.362 174.600 -0.033 0.000 1.005 391 S CA 0.500 58.685 58.200 -0.025 0.000 0.949 391 S CB -0.137 63.052 63.200 -0.018 0.000 0.774 391 S HN 0.366 nan 8.310 nan 0.000 0.510 392 I N 0.258 120.810 120.570 -0.030 0.000 2.585 392 I HA -0.007 4.163 4.170 0.000 0.000 0.254 392 I C 2.103 178.188 176.117 -0.054 0.000 1.129 392 I CA 0.359 61.637 61.300 -0.036 0.000 1.455 392 I CB -0.056 37.930 38.000 -0.024 0.000 1.111 392 I HN 0.119 nan 8.210 nan 0.000 0.433 393 V N 0.757 120.643 119.914 -0.048 0.000 2.295 393 V HA -0.294 3.826 4.120 0.000 0.000 0.246 393 V C 2.443 178.475 176.094 -0.105 0.000 1.049 393 V CA 1.620 63.881 62.300 -0.066 0.000 1.024 393 V CB -0.629 31.174 31.823 -0.034 0.000 0.648 393 V HN 0.345 nan 8.190 nan 0.000 0.447 394 L N 1.095 122.267 121.223 -0.084 0.000 1.991 394 L HA -0.260 4.080 4.340 0.000 0.000 0.221 394 L C 2.208 179.005 176.870 -0.123 0.000 1.079 394 L CA 2.236 57.016 54.840 -0.099 0.000 0.778 394 L CB -1.161 40.857 42.059 -0.069 0.000 0.893 394 L HN 0.380 nan 8.230 nan 0.000 0.437 395 N N -1.619 117.021 118.700 -0.100 0.000 2.270 395 N HA -0.117 4.623 4.740 0.000 0.000 0.181 395 N C 1.630 177.059 175.510 -0.134 0.000 1.016 395 N CA 1.641 54.632 53.050 -0.098 0.000 0.870 395 N CB -0.162 38.286 38.487 -0.066 0.000 0.979 395 N HN 0.457 nan 8.380 nan 0.000 0.431 396 T N 2.257 116.717 114.554 -0.157 0.000 2.652 396 T HA -0.029 4.321 4.350 0.000 0.000 0.267 396 T C 2.152 176.608 174.700 -0.407 0.000 1.039 396 T CA 0.841 62.812 62.100 -0.216 0.000 1.153 396 T CB -0.170 68.586 68.868 -0.186 0.000 0.863 396 T HN 0.157 nan 8.240 nan 0.000 0.428 397 I N 0.655 120.926 120.570 -0.499 0.000 2.226 397 I HA -0.145 4.025 4.170 0.000 0.000 0.245 397 I C 2.505 178.358 176.117 -0.439 0.000 1.100 397 I CA 0.837 61.708 61.300 -0.715 0.000 1.374 397 I CB -0.514 37.181 38.000 -0.507 0.000 1.057 397 I HN 0.085 nan 8.210 nan 0.000 0.413 398 V N 0.731 120.479 119.914 -0.276 0.000 2.287 398 V HA -0.308 3.812 4.120 0.000 0.000 0.248 398 V C 2.561 178.579 176.094 -0.127 0.000 1.053 398 V CA 2.619 64.815 62.300 -0.173 0.000 1.027 398 V CB -0.867 30.887 31.823 -0.116 0.000 0.646 398 V HN 0.476 nan 8.190 nan 0.000 0.447 399 T N 0.143 114.624 114.554 -0.122 0.000 2.720 399 T HA -0.165 4.186 4.350 0.000 0.000 0.268 399 T C 1.787 176.463 174.700 -0.040 0.000 1.037 399 T CA 1.677 63.734 62.100 -0.071 0.000 1.144 399 T CB -0.630 68.201 68.868 -0.061 0.000 0.864 399 T HN 0.635 nan 8.240 nan 0.000 0.444 400 G N 0.660 109.421 108.800 -0.064 0.000 2.430 400 G HA2 -0.027 3.933 3.960 0.000 0.000 0.216 400 G HA3 -0.027 3.933 3.960 0.000 0.000 0.216 400 G C 1.264 176.256 174.900 0.154 0.000 1.146 400 G CA 0.171 45.338 45.100 0.112 0.000 0.793 400 G HN 0.328 nan 8.290 nan 0.000 0.537 401 L N 0.237 121.486 121.223 0.044 0.000 2.395 401 L HA 0.179 4.519 4.340 0.000 0.000 0.218 401 L C 1.430 178.307 176.870 0.012 0.000 1.130 401 L CA 0.157 55.010 54.840 0.023 0.000 0.826 401 L CB -0.974 41.022 42.059 -0.105 0.000 0.941 401 L HN 0.398 nan 8.230 nan 0.000 0.451 407 E N 1.138 121.347 120.200 0.015 0.000 2.114 407 E HA -0.213 4.137 4.350 0.000 0.000 0.199 407 E C 1.705 178.315 176.600 0.017 0.000 1.008 407 E CA 1.700 58.105 56.400 0.007 0.000 0.810 407 E CB -0.198 29.508 29.700 0.010 0.000 0.739 407 E HN 0.228 nan 8.360 nan 0.000 0.456 408 F N 1.707 121.607 119.950 -0.084 0.000 2.075 408 F HA -0.207 4.320 4.527 0.000 0.000 0.297 408 F C 2.118 177.883 175.800 -0.058 0.000 1.113 408 F CA 1.189 59.137 58.000 -0.087 0.000 1.218 408 F CB -0.262 38.702 39.000 -0.060 0.000 0.984 408 F HN -0.091 nan 8.300 nan 0.000 0.472 409 I N 1.036 121.406 120.570 -0.334 0.000 2.394 409 I HA -0.206 3.964 4.170 0.000 0.000 0.251 409 I C 2.747 178.722 176.117 -0.237 0.000 1.136 409 I CA 1.264 62.327 61.300 -0.394 0.000 1.425 409 I CB -2.257 35.587 38.000 -0.259 0.000 1.079 409 I HN 0.297 nan 8.210 nan 0.000 0.425 410 A N 1.216 123.943 122.820 -0.154 0.000 1.883 410 A HA -0.219 4.101 4.320 0.000 0.000 0.217 410 A C 2.494 180.017 177.584 -0.102 0.000 1.186 410 A CA 1.503 53.482 52.037 -0.098 0.000 0.624 410 A CB -0.592 18.371 19.000 -0.061 0.000 0.822 410 A HN 0.329 nan 8.150 nan 0.000 0.444 411 R N -0.781 119.614 120.500 -0.175 0.000 2.096 411 R HA -0.065 4.275 4.340 0.000 0.000 0.235 411 R C 2.031 178.242 176.300 -0.149 0.000 1.127 411 R CA 1.276 57.232 56.100 -0.240 0.000 0.968 411 R CB -0.610 29.374 30.300 -0.526 0.000 0.861 411 R HN 0.395 nan 8.270 nan 0.000 0.440 412 V N 1.544 121.339 119.914 -0.199 0.000 2.282 412 V HA -0.282 3.838 4.120 0.000 0.000 0.249 412 V C 2.238 178.325 176.094 -0.012 0.000 1.057 412 V CA 1.891 64.131 62.300 -0.101 0.000 1.032 412 V CB -0.357 31.388 31.823 -0.131 0.000 0.645 412 V HN 0.269 nan 8.190 nan 0.000 0.447 413 I N -0.898 119.657 120.570 -0.024 0.000 2.202 413 I HA -0.175 3.995 4.170 0.000 0.000 0.242 413 I C 2.535 178.672 176.117 0.034 0.000 1.091 413 I CA 1.296 62.600 61.300 0.006 0.000 1.368 413 I CB -0.422 37.569 38.000 -0.015 0.000 1.058 413 I HN 0.145 nan 8.210 nan 0.000 0.410 414 K N 0.287 120.718 120.400 0.053 0.000 2.360 414 K HA -0.093 4.227 4.320 0.000 0.000 0.201 414 K C 1.926 178.606 176.600 0.134 0.000 1.046 414 K CA 1.284 57.631 56.287 0.100 0.000 0.945 414 K CB -0.214 32.381 32.500 0.158 0.000 0.750 414 K HN 0.371 nan 8.250 nan 0.000 0.464 415 T N 0.777 115.418 114.554 0.145 0.000 2.953 415 T HA 0.060 4.410 4.350 0.000 0.000 0.247 415 T C 1.807 176.559 174.700 0.085 0.000 1.029 415 T CA 0.771 62.962 62.100 0.152 0.000 1.144 415 T CB 0.153 69.138 68.868 0.195 0.000 0.870 415 T HN 0.336 nan 8.240 nan 0.000 0.446 416 I N -1.302 119.306 120.570 0.064 0.000 4.057 416 I HA 0.565 4.736 4.170 0.000 0.000 0.334 416 I C 0.840 176.978 176.117 0.034 0.000 1.308 416 I CA -0.281 61.046 61.300 0.045 0.000 1.125 416 I CB -0.099 37.923 38.000 0.037 0.000 1.034 416 I HN 0.268 nan 8.210 nan 0.000 0.401 417 G N 1.282 110.103 108.800 0.035 0.000 2.719 417 G HA2 -0.201 3.759 3.960 0.000 0.000 0.686 417 G HA3 -0.201 3.759 3.960 0.000 0.000 0.686 417 G C 0.115 175.033 174.900 0.029 0.000 1.201 417 G CA -0.147 44.969 45.100 0.028 0.000 0.768 417 G HN 0.081 nan 8.290 nan 0.000 0.629 418 S N 0.125 115.839 115.700 0.023 0.000 2.374 418 S HA -0.200 4.270 4.470 0.000 0.000 0.227 418 S C 2.332 176.952 174.600 0.034 0.000 1.037 418 S CA 2.421 60.635 58.200 0.023 0.000 1.024 418 S CB -0.223 62.986 63.200 0.015 0.000 0.861 418 S HN 0.710 nan 8.310 nan 0.000 0.456 419 Q N 0.241 120.059 119.800 0.030 0.000 2.050 419 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 419 Q C 2.471 178.496 176.000 0.041 0.000 0.980 419 Q CA 1.173 56.996 55.803 0.033 0.000 0.840 419 Q CB -0.029 28.723 28.738 0.024 0.000 0.898 419 Q HN 0.189 nan 8.270 nan 0.000 0.424 420 R N -0.456 120.066 120.500 0.036 0.000 2.115 420 R HA -0.008 4.332 4.340 0.000 0.000 0.226 420 R C 2.129 178.460 176.300 0.052 0.000 1.100 420 R CA 1.146 57.266 56.100 0.033 0.000 0.980 420 R CB -0.031 30.281 30.300 0.021 0.000 0.875 420 R HN 0.220 nan 8.270 nan 0.000 0.445 421 S N 1.177 116.918 115.700 0.069 0.000 2.368 421 S HA -0.071 4.399 4.470 0.000 0.000 0.224 421 S C 2.023 176.735 174.600 0.186 0.000 1.029 421 S CA 0.841 59.113 58.200 0.120 0.000 0.988 421 S CB -0.134 63.126 63.200 0.099 0.000 0.838 421 S HN 0.237 nan 8.310 nan 0.000 0.462 422 L N 1.383 122.694 121.223 0.146 0.000 2.056 422 L HA -0.151 4.189 4.340 0.000 0.000 0.207 422 L C 2.786 179.777 176.870 0.201 0.000 1.078 422 L CA 1.175 56.135 54.840 0.200 0.000 0.749 422 L CB -0.551 41.589 42.059 0.135 0.000 0.901 422 L HN 0.350 nan 8.230 nan 0.000 0.433 423 Q N -0.423 119.447 119.800 0.117 0.000 2.096 423 Q HA -0.274 4.066 4.340 0.000 0.000 0.204 423 Q C 2.231 178.273 176.000 0.070 0.000 0.982 423 Q CA 1.706 57.554 55.803 0.075 0.000 0.850 423 Q CB -0.274 28.488 28.738 0.040 0.000 0.901 423 Q HN 0.387 nan 8.270 nan 0.000 0.422 424 L N -0.451 120.822 121.223 0.083 0.000 2.044 424 L HA -0.177 4.163 4.340 0.000 0.000 0.205 424 L C 2.270 179.237 176.870 0.162 0.000 1.075 424 L CA 1.625 56.482 54.840 0.027 0.000 0.747 424 L CB -0.683 41.320 42.059 -0.093 0.000 0.903 424 L HN 0.177 nan 8.230 nan 0.000 0.435 425 Y N 0.685 121.134 120.300 0.248 0.000 2.128 425 Y HA -0.287 4.263 4.550 0.000 0.000 0.284 425 Y C 2.580 178.585 175.900 0.175 0.000 1.154 425 Y CA 2.308 60.604 58.100 0.327 0.000 1.149 425 Y CB -0.483 38.113 38.460 0.228 0.000 0.976 425 Y HN 0.460 nan 8.280 nan 0.000 0.505 426 E N -0.146 120.042 120.200 -0.020 0.000 2.085 426 E HA -0.311 4.039 4.350 0.000 0.000 0.194 426 E C 1.967 178.502 176.600 -0.108 0.000 0.994 426 E CA 1.572 57.886 56.400 -0.144 0.000 0.801 426 E CB -0.361 29.332 29.700 -0.012 0.000 0.743 426 E HN 0.543 nan 8.360 nan 0.000 0.453 427 N N 0.010 118.688 118.700 -0.036 0.000 2.244 427 N HA -0.101 4.639 4.740 0.000 0.000 0.183 427 N C 1.564 177.058 175.510 -0.026 0.000 1.016 427 N CA 1.367 54.399 53.050 -0.030 0.000 0.866 427 N CB -0.168 38.306 38.487 -0.022 0.000 0.980 427 N HN 0.224 nan 8.380 nan 0.000 0.430 428 A N 0.430 123.249 122.820 -0.002 0.000 1.908 428 A HA -0.166 4.154 4.320 0.000 0.000 0.218 428 A C 2.274 179.848 177.584 -0.017 0.000 1.181 428 A CA 1.353 53.418 52.037 0.046 0.000 0.627 428 A CB -0.544 18.587 19.000 0.219 0.000 0.818 428 A HN 0.370 nan 8.150 nan 0.000 0.445 429 M N -0.755 118.766 119.600 -0.132 0.000 2.086 429 M HA -0.159 4.321 4.480 0.000 0.000 0.261 429 M C 2.177 178.430 176.300 -0.079 0.000 1.067 429 M CA 1.657 56.863 55.300 -0.158 0.000 1.116 429 M CB -0.329 32.092 32.600 -0.298 0.000 1.348 429 M HN 0.355 nan 8.290 nan 0.000 0.407 430 K N -0.247 120.112 120.400 -0.068 0.000 2.026 430 K HA -0.106 4.215 4.320 0.000 0.000 0.208 430 K C 1.893 178.481 176.600 -0.021 0.000 1.048 430 K CA 1.310 57.574 56.287 -0.038 0.000 0.929 430 K CB -0.504 31.977 32.500 -0.032 0.000 0.713 430 K HN 0.214 nan 8.250 nan 0.000 0.439 431 V N 2.124 122.031 119.914 -0.013 0.000 2.287 431 V HA -0.258 3.862 4.120 0.000 0.000 0.248 431 V C 2.507 178.604 176.094 0.006 0.000 1.053 431 V CA 1.895 64.196 62.300 0.003 0.000 1.027 431 V CB -0.512 31.322 31.823 0.017 0.000 0.646 431 V HN 0.439 nan 8.190 nan 0.000 0.447 432 E N 0.643 120.848 120.200 0.008 0.000 2.070 432 E HA -0.311 4.039 4.350 0.000 0.000 0.197 432 E C 1.992 178.593 176.600 0.002 0.000 1.004 432 E CA 2.194 58.601 56.400 0.011 0.000 0.805 432 E CB -0.330 29.379 29.700 0.015 0.000 0.744 432 E HN 0.772 nan 8.360 nan 0.000 0.451 433 N N -0.279 118.417 118.700 -0.007 0.000 2.149 433 N HA -0.115 4.625 4.740 0.000 0.000 0.188 433 N C 1.212 176.720 175.510 -0.005 0.000 1.019 433 N CA 1.331 54.377 53.050 -0.008 0.000 0.857 433 N CB -0.009 38.470 38.487 -0.013 0.000 0.997 433 N HN 0.039 nan 8.380 nan 0.000 0.426 434 S N -0.533 115.164 115.700 -0.004 0.000 2.660 434 S HA 0.294 4.764 4.470 0.000 0.000 0.227 434 S C 1.141 175.740 174.600 -0.002 0.000 0.948 434 S CA 0.195 58.393 58.200 -0.003 0.000 0.948 434 S CB 0.711 63.909 63.200 -0.003 0.000 0.779 434 S HN 0.567 nan 8.310 nan 0.000 0.487 435 G N 0.672 109.471 108.800 -0.001 0.000 2.159 435 G HA2 0.150 4.110 3.960 0.000 0.000 0.227 435 G HA3 0.150 4.110 3.960 0.000 0.000 0.227 435 G C 0.680 175.579 174.900 -0.003 0.000 0.986 435 G CA -0.139 44.959 45.100 -0.002 0.000 0.651 435 G HN 1.375 nan 8.290 nan 0.000 0.523 436 G N -1.196 107.605 108.800 0.002 0.000 2.512 436 G HA2 0.283 4.243 3.960 0.000 0.000 0.240 436 G HA3 0.283 4.243 3.960 0.000 0.000 0.240 436 G C -0.086 174.811 174.900 -0.005 0.000 1.246 436 G CA 0.875 45.978 45.100 0.004 0.000 0.919 436 G HN 2.065 nan 8.290 nan 0.000 0.577 437 L N -3.318 117.891 121.223 -0.024 0.000 2.397 437 L HA 0.975 5.315 4.340 0.000 0.000 0.251 437 L C -0.696 176.116 176.870 -0.096 0.000 1.064 437 L CA -1.322 53.493 54.840 -0.042 0.000 0.859 437 L CB 1.472 43.522 42.059 -0.015 0.000 1.468 437 L HN 1.045 nan 8.230 nan 0.000 0.411 438 L N 1.154 122.317 121.223 -0.101 0.000 2.305 438 L HA 0.716 5.056 4.340 0.000 0.000 0.284 438 L C 0.481 177.229 176.870 -0.205 0.000 1.013 438 L CA 0.317 55.079 54.840 -0.131 0.000 0.819 438 L CB 1.428 43.445 42.059 -0.070 0.000 1.227 438 L HN 1.028 nan 8.230 nan 0.000 0.417 439 T N 1.215 115.558 114.554 -0.353 0.000 2.726 439 T HA 0.362 4.712 4.350 0.000 0.000 0.294 439 T C 1.396 176.029 174.700 -0.111 0.000 1.013 439 T CA 0.011 61.835 62.100 -0.460 0.000 0.996 439 T CB 0.693 69.234 68.868 -0.545 0.000 1.016 439 T HN 0.676 nan 8.240 nan 0.000 0.529 440 A N 0.134 122.975 122.820 0.035 0.000 2.024 440 A HA -0.072 4.248 4.320 0.000 0.000 0.220 440 A C 1.844 179.434 177.584 0.009 0.000 1.164 440 A CA 1.522 53.588 52.037 0.047 0.000 0.643 440 A CB -0.784 18.268 19.000 0.087 0.000 0.806 440 A HN 0.908 nan 8.150 nan 0.000 0.451 441 D N -1.106 119.288 120.400 -0.010 0.000 2.325 441 D HA 0.212 4.852 4.640 0.000 0.000 0.225 441 D C 0.223 176.504 176.300 -0.031 0.000 1.096 441 D CA 0.191 54.182 54.000 -0.014 0.000 0.844 441 D CB -0.040 40.756 40.800 -0.007 0.000 0.925 441 D HN 0.474 nan 8.370 nan 0.000 0.513 442 M N 0.220 119.792 119.600 -0.046 0.000 2.653 442 M HA -0.189 4.291 4.480 0.000 0.000 0.203 442 M C 0.016 176.280 176.300 -0.060 0.000 0.502 442 M CA 0.380 55.650 55.300 -0.050 0.000 0.601 442 M CB -1.893 30.689 32.600 -0.030 0.000 2.228 442 M HN -0.134 nan 8.290 nan 0.000 0.711 443 S N 1.079 116.726 115.700 -0.088 0.000 2.438 443 S HA 0.502 4.972 4.470 0.000 0.000 0.293 443 S C 0.312 174.838 174.600 -0.123 0.000 1.141 443 S CA -0.793 57.353 58.200 -0.090 0.000 1.080 443 S CB 0.968 64.117 63.200 -0.086 0.000 0.978 443 S HN 0.298 nan 8.310 nan 0.000 0.479 444 R N 3.754 124.202 120.500 -0.086 0.000 2.438 444 R HA 0.301 4.641 4.340 0.000 0.000 0.287 444 R C -0.335 175.916 176.300 -0.082 0.000 1.077 444 R CA -0.377 55.674 56.100 -0.081 0.000 1.034 444 R CB 0.280 30.551 30.300 -0.048 0.000 0.993 444 R HN 0.504 nan 8.270 nan 0.000 0.459 445 R N 3.284 123.730 120.500 -0.090 0.000 2.320 445 R HA 0.147 4.487 4.340 0.000 0.000 0.319 445 R C 0.779 177.068 176.300 -0.017 0.000 0.969 445 R CA -0.332 55.738 56.100 -0.050 0.000 0.857 445 R CB 1.170 31.433 30.300 -0.061 0.000 1.160 445 R HN 0.702 nan 8.270 nan 0.000 0.491 446 K N -0.730 119.669 120.400 -0.003 0.000 2.399 446 K HA 0.056 4.376 4.320 0.000 0.000 0.196 446 K C 0.672 177.285 176.600 0.022 0.000 1.103 446 K CA 0.040 56.331 56.287 0.006 0.000 0.986 446 K CB 0.517 33.016 32.500 -0.001 0.000 0.952 446 K HN 0.391 nan 8.250 nan 0.000 0.541 447 T N -0.845 113.728 114.554 0.032 0.000 2.913 447 T HA 0.216 4.566 4.350 0.000 0.000 0.287 447 T C 1.210 175.954 174.700 0.073 0.000 1.008 447 T CA -0.833 61.294 62.100 0.045 0.000 1.067 447 T CB 1.356 70.250 68.868 0.044 0.000 0.996 447 T HN 0.090 nan 8.240 nan 0.000 0.513 448 I N 2.589 123.208 120.570 0.081 0.000 2.194 448 I HA 0.035 4.205 4.170 0.000 0.000 0.246 448 I C 2.296 178.521 176.117 0.180 0.000 1.093 448 I CA 2.307 63.676 61.300 0.116 0.000 1.355 448 I CB -0.941 37.120 38.000 0.101 0.000 1.046 448 I HN 0.914 nan 8.210 nan 0.000 0.413 449 G N -0.379 108.508 108.800 0.145 0.000 2.414 449 G HA2 -0.176 3.784 3.960 0.000 0.000 0.215 449 G HA3 -0.176 3.784 3.960 0.000 0.000 0.215 449 G C 1.709 176.747 174.900 0.230 0.000 1.188 449 G CA 0.589 45.791 45.100 0.169 0.000 0.783 449 G HN 0.575 nan 8.290 nan 0.000 0.537 450 G N 0.449 109.344 108.800 0.159 0.000 2.476 450 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 450 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 450 G C 1.808 176.824 174.900 0.194 0.000 1.164 450 G CA 1.360 46.549 45.100 0.150 0.000 0.768 450 G HN 0.328 nan 8.290 nan 0.000 0.560 451 V N 0.356 120.377 119.914 0.180 0.000 2.255 451 V HA -0.164 3.956 4.120 0.000 0.000 0.247 451 V C 2.323 178.569 176.094 0.253 0.000 1.051 451 V CA 2.052 64.463 62.300 0.185 0.000 1.018 451 V CB -0.701 31.202 31.823 0.134 0.000 0.641 451 V HN 0.414 nan 8.190 nan 0.000 0.445 452 F N 0.361 120.398 119.950 0.144 0.000 2.091 452 F HA -0.291 4.236 4.527 0.000 0.000 0.299 452 F C 2.510 178.431 175.800 0.201 0.000 1.103 452 F CA 2.183 60.282 58.000 0.165 0.000 1.228 452 F CB -0.543 38.573 39.000 0.192 0.000 0.984 452 F HN 0.165 nan 8.300 nan 0.000 0.477 453 C N -0.437 119.187 119.300 0.541 0.000 2.401 453 C HA -0.237 4.223 4.460 0.000 0.000 0.276 453 C C 2.512 177.652 174.990 0.249 0.000 1.233 453 C CA 1.354 60.630 59.018 0.430 0.000 1.753 453 C CB -1.647 26.315 27.740 0.370 0.000 2.029 453 C HN 0.666 nan 8.230 nan 0.000 0.478 454 Y N 1.185 121.537 120.300 0.087 0.000 2.200 454 Y HA -0.060 4.490 4.550 0.000 0.000 0.290 454 Y C 2.219 178.090 175.900 -0.048 0.000 1.137 454 Y CA 1.405 59.513 58.100 0.014 0.000 1.163 454 Y CB -0.450 38.017 38.460 0.012 0.000 0.988 454 Y HN 0.253 nan 8.280 nan 0.000 0.518 455 L N -1.050 120.153 121.223 -0.033 0.000 2.141 455 L HA -0.190 4.150 4.340 0.000 0.000 0.209 455 L C 2.271 178.992 176.870 -0.248 0.000 1.094 455 L CA 0.712 55.456 54.840 -0.159 0.000 0.763 455 L CB -0.645 41.335 42.059 -0.132 0.000 0.908 455 L HN 0.258 nan 8.230 nan 0.000 0.437 456 L N 0.117 121.192 121.223 -0.246 0.000 2.027 456 L HA -0.174 4.166 4.340 0.000 0.000 0.206 456 L C 2.527 179.263 176.870 -0.224 0.000 1.074 456 L CA 1.780 56.503 54.840 -0.195 0.000 0.745 456 L CB -0.458 41.570 42.059 -0.052 0.000 0.898 456 L HN 0.077 nan 8.230 nan 0.000 0.433 457 K N -0.867 119.337 120.400 -0.327 0.000 2.152 457 K HA -0.210 4.110 4.320 0.000 0.000 0.206 457 K C 2.053 178.330 176.600 -0.539 0.000 1.048 457 K CA 1.627 57.547 56.287 -0.610 0.000 0.933 457 K CB -0.179 31.979 32.500 -0.570 0.000 0.721 457 K HN 0.547 nan 8.250 nan 0.000 0.447 458 Q N 0.582 120.096 119.800 -0.477 0.000 2.167 458 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 458 Q C 2.150 177.994 176.000 -0.259 0.000 0.970 458 Q CA 0.782 56.356 55.803 -0.382 0.000 0.855 458 Q CB -0.040 28.492 28.738 -0.343 0.000 0.911 458 Q HN 0.329 nan 8.270 nan 0.000 0.438 459 L N -0.016 121.070 121.223 -0.228 0.000 2.079 459 L HA -0.198 4.142 4.340 0.000 0.000 0.210 459 L C 2.296 179.076 176.870 -0.149 0.000 1.081 459 L CA 0.849 55.597 54.840 -0.153 0.000 0.752 459 L CB -0.599 41.391 42.059 -0.113 0.000 0.896 459 L HN 0.124 nan 8.230 nan 0.000 0.433 460 V N 0.173 119.955 119.914 -0.221 0.000 2.270 460 V HA -0.261 3.859 4.120 0.000 0.000 0.245 460 V C 2.781 178.759 176.094 -0.193 0.000 1.043 460 V CA 1.824 63.991 62.300 -0.222 0.000 1.014 460 V CB -1.028 30.534 31.823 -0.434 0.000 0.645 460 V HN 0.473 nan 8.190 nan 0.000 0.447 461 A N -0.569 122.109 122.820 -0.237 0.000 2.024 461 A HA -0.189 4.131 4.320 0.000 0.000 0.220 461 A C 1.984 179.494 177.584 -0.123 0.000 1.164 461 A CA 1.564 53.496 52.037 -0.176 0.000 0.643 461 A CB -0.344 18.538 19.000 -0.197 0.000 0.806 461 A HN 0.535 nan 8.150 nan 0.000 0.451 462 E N -0.043 120.085 120.200 -0.121 0.000 2.465 462 E HA 0.040 4.390 4.350 0.000 0.000 0.191 462 E C -0.529 176.033 176.600 -0.064 0.000 1.053 462 E CA 0.165 56.514 56.400 -0.085 0.000 0.869 462 E CB -0.089 29.561 29.700 -0.084 0.000 0.977 462 E HN 0.497 nan 8.360 nan 0.000 0.483 463 D N 0.735 121.096 120.400 -0.065 0.000 2.837 463 D HA -0.183 4.457 4.640 0.000 0.000 0.230 463 D C 0.865 177.147 176.300 -0.030 0.000 1.152 463 D CA 0.576 54.551 54.000 -0.041 0.000 0.736 463 D CB -0.640 40.142 40.800 -0.030 0.000 1.084 463 D HN 0.282 nan 8.370 nan 0.000 0.429 464 Q N -0.745 119.033 119.800 -0.037 0.000 2.391 464 Q HA 0.257 4.597 4.340 0.000 0.000 0.211 464 Q C 1.124 177.121 176.000 -0.006 0.000 0.908 464 Q CA 0.478 56.267 55.803 -0.024 0.000 0.920 464 Q CB 1.284 30.001 28.738 -0.036 0.000 1.056 464 Q HN 0.469 nan 8.270 nan 0.000 0.523 465 I N 1.769 122.337 120.570 -0.003 0.000 2.406 465 I HA 0.121 4.291 4.170 0.000 0.000 0.290 465 I C 0.329 176.475 176.117 0.048 0.000 0.999 465 I CA -0.634 60.692 61.300 0.042 0.000 1.124 465 I CB 2.013 40.059 38.000 0.076 0.000 1.289 465 I HN -0.073 nan 8.210 nan 0.000 0.441 466 T N 3.489 118.084 114.554 0.068 0.000 2.860 466 T HA 0.195 4.545 4.350 0.000 0.000 0.299 466 T C 1.497 176.275 174.700 0.129 0.000 1.045 466 T CA -0.608 61.535 62.100 0.071 0.000 1.071 466 T CB 0.951 69.854 68.868 0.057 0.000 0.985 466 T HN 0.314 nan 8.240 nan 0.000 0.537 467 I N 1.496 122.136 120.570 0.117 0.000 2.194 467 I HA -0.198 3.972 4.170 0.000 0.000 0.246 467 I C 2.686 178.928 176.117 0.208 0.000 1.093 467 I CA 1.704 63.110 61.300 0.177 0.000 1.355 467 I CB -1.448 36.624 38.000 0.119 0.000 1.046 467 I HN 0.787 nan 8.210 nan 0.000 0.413 468 Q N 0.279 120.162 119.800 0.137 0.000 2.084 468 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 468 Q C 2.132 178.221 176.000 0.148 0.000 0.978 468 Q CA 1.566 57.436 55.803 0.112 0.000 0.844 468 Q CB -0.173 28.602 28.738 0.063 0.000 0.898 468 Q HN 0.553 nan 8.270 nan 0.000 0.426 469 E N 0.297 120.599 120.200 0.170 0.000 2.051 469 E HA -0.192 4.158 4.350 0.000 0.000 0.192 469 E C 1.609 178.382 176.600 0.287 0.000 0.991 469 E CA 0.931 57.468 56.400 0.229 0.000 0.799 469 E CB -0.337 29.478 29.700 0.191 0.000 0.748 469 E HN 0.484 nan 8.360 nan 0.000 0.449 470 W N 2.192 123.549 121.300 0.096 0.000 2.318 470 W HA -0.247 4.413 4.660 -0.000 0.000 0.313 470 W C 1.430 178.006 176.519 0.094 0.000 1.221 470 W CA 1.264 58.657 57.345 0.081 0.000 1.266 470 W CB -0.218 29.272 29.460 0.050 0.000 1.150 470 W HN 0.072 nan 8.180 nan 0.000 0.496 471 N N 0.265 118.937 118.700 -0.047 0.000 2.166 471 N HA -0.245 4.495 4.740 0.000 0.000 0.186 471 N C 1.513 176.961 175.510 -0.104 0.000 1.019 471 N CA 1.828 54.784 53.050 -0.157 0.000 0.856 471 N CB -1.317 37.179 38.487 0.016 0.000 0.993 471 N HN 0.318 nan 8.380 nan 0.000 0.426 472 Y N 1.592 121.831 120.300 -0.102 0.000 2.165 472 Y HA -0.087 4.463 4.550 0.000 0.000 0.286 472 Y C 2.130 177.969 175.900 -0.101 0.000 1.155 472 Y CA 1.246 59.302 58.100 -0.074 0.000 1.164 472 Y CB -0.459 37.986 38.460 -0.026 0.000 0.978 472 Y HN -0.020 nan 8.280 nan 0.000 0.513 473 I N -0.404 119.973 120.570 -0.321 0.000 2.333 473 I HA -0.194 3.976 4.170 0.000 0.000 0.246 473 I C 2.700 178.637 176.117 -0.300 0.000 1.106 473 I CA 0.899 61.977 61.300 -0.370 0.000 1.411 473 I CB -0.399 37.502 38.000 -0.165 0.000 1.082 473 I HN 0.046 nan 8.210 nan 0.000 0.420 474 R N 0.374 120.531 120.500 -0.572 0.000 2.193 474 R HA -0.044 4.296 4.340 0.000 0.000 0.229 474 R C 0.335 176.469 176.300 -0.277 0.000 1.110 474 R CA 1.110 56.887 56.100 -0.539 0.000 0.988 474 R CB 0.239 30.029 30.300 -0.849 0.000 0.871 474 R HN 0.479 nan 8.270 nan 0.000 0.458 475 Q N 0.000 119.659 119.800 -0.235 0.000 2.315 475 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 475 Q CA 0.000 55.716 55.803 -0.144 0.000 1.022 475 Q CB 0.000 28.676 28.738 -0.104 0.000 1.108 475 Q HN 0.000 nan 8.270 nan 0.000 0.481