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 1t2k_1_D DATA FIRST_RESID 336 DATA SEQUENCE KRRKFLERNR AAASRSRQKR KVWVQSLEKK AEDLSSLNGQ LQSEVTLLRN DATA SEQUENCE EVAQLKQLLL A 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 336 K HA 0.000 nan 4.320 nan 0.000 0.191 336 K C 0.000 176.647 176.600 0.078 0.000 0.988 336 K CA 0.000 56.313 56.287 0.043 0.000 0.838 336 K CB 0.000 32.517 32.500 0.028 0.000 1.064 337 R N 0.909 121.454 120.500 0.075 0.000 2.075 337 R HA 0.166 4.519 4.340 0.021 0.000 0.232 337 R C 1.523 177.913 176.300 0.150 0.000 1.126 337 R CA 1.634 57.809 56.100 0.124 0.000 0.963 337 R CB -0.002 30.351 30.300 0.087 0.000 0.858 337 R HN 0.032 nan 8.270 nan 0.000 0.435 338 R N 0.621 121.173 120.500 0.086 0.000 2.075 338 R HA -0.032 4.320 4.340 0.021 0.000 0.232 338 R C 2.142 178.472 176.300 0.049 0.000 1.126 338 R CA 1.433 57.566 56.100 0.056 0.000 0.963 338 R CB -0.371 29.949 30.300 0.033 0.000 0.858 338 R HN 0.284 nan 8.270 nan 0.000 0.435 339 K N -0.288 120.153 120.400 0.068 0.000 2.097 339 K HA -0.119 4.214 4.320 0.021 0.000 0.205 339 K C 1.933 178.582 176.600 0.083 0.000 1.050 339 K CA 1.061 57.383 56.287 0.059 0.000 0.938 339 K CB -0.231 32.304 32.500 0.058 0.000 0.718 339 K HN 0.041 nan 8.250 nan 0.000 0.442 340 F N 1.663 121.611 119.950 -0.002 0.000 2.134 340 F HA -0.157 4.382 4.527 0.021 0.000 0.299 340 F C 1.585 177.384 175.800 -0.002 0.000 1.097 340 F CA 1.273 59.271 58.000 -0.002 0.000 1.264 340 F CB -0.287 38.712 39.000 -0.002 0.000 1.001 340 F HN -0.101 nan 8.300 nan 0.000 0.479 341 L N 0.368 121.413 121.223 -0.296 0.000 2.056 341 L HA -0.180 4.172 4.340 0.021 0.000 0.207 341 L C 2.621 179.337 176.870 -0.258 0.000 1.078 341 L CA 1.877 56.481 54.840 -0.393 0.000 0.749 341 L CB -0.862 41.108 42.059 -0.148 0.000 0.901 341 L HN 0.319 nan 8.230 nan 0.000 0.433 342 E N 0.420 120.539 120.200 -0.136 0.000 2.110 342 E HA -0.256 4.106 4.350 0.021 0.000 0.193 342 E C 2.330 178.869 176.600 -0.102 0.000 0.988 342 E CA 1.089 57.435 56.400 -0.090 0.000 0.804 342 E CB 0.014 29.688 29.700 -0.043 0.000 0.745 342 E HN 0.325 nan 8.360 nan 0.000 0.458 343 R N 0.299 120.733 120.500 -0.111 0.000 2.075 343 R HA -0.087 4.265 4.340 0.021 0.000 0.232 343 R C 2.449 178.669 176.300 -0.133 0.000 1.126 343 R CA 1.577 57.624 56.100 -0.088 0.000 0.963 343 R CB -0.381 29.899 30.300 -0.034 0.000 0.858 343 R HN 0.373 nan 8.270 nan 0.000 0.435 344 N N 0.642 119.185 118.700 -0.262 0.000 2.120 344 N HA -0.215 4.537 4.740 0.021 0.000 0.188 344 N C 2.048 177.462 175.510 -0.159 0.000 1.024 344 N CA 0.806 53.705 53.050 -0.252 0.000 0.852 344 N CB 0.031 38.239 38.487 -0.465 0.000 1.003 344 N HN 0.137 nan 8.380 nan 0.000 0.424 345 R N 0.916 121.320 120.500 -0.160 0.000 2.075 345 R HA -0.066 4.287 4.340 0.021 0.000 0.232 345 R C 1.991 178.249 176.300 -0.070 0.000 1.126 345 R CA 1.405 57.443 56.100 -0.104 0.000 0.963 345 R CB -0.462 29.780 30.300 -0.098 0.000 0.858 345 R HN 0.229 nan 8.270 nan 0.000 0.435 346 A N 1.102 123.882 122.820 -0.066 0.000 1.933 346 A HA -0.029 4.303 4.320 0.021 0.000 0.218 346 A C 2.429 179.991 177.584 -0.037 0.000 1.175 346 A CA 1.606 53.618 52.037 -0.043 0.000 0.628 346 A CB -0.640 18.339 19.000 -0.035 0.000 0.814 346 A HN 0.572 nan 8.150 nan 0.000 0.444 347 A N -0.146 122.647 122.820 -0.045 0.000 1.898 347 A HA 0.200 4.533 4.320 0.021 0.000 0.216 347 A C 2.487 180.052 177.584 -0.033 0.000 1.181 347 A CA 1.919 53.935 52.037 -0.035 0.000 0.620 347 A CB -0.953 18.025 19.000 -0.036 0.000 0.819 347 A HN 1.021 nan 8.150 nan 0.000 0.442 348 A N -0.813 121.982 122.820 -0.042 0.000 1.933 348 A HA -0.101 4.232 4.320 0.021 0.000 0.218 348 A C 2.475 180.044 177.584 -0.024 0.000 1.175 348 A CA 2.140 54.157 52.037 -0.034 0.000 0.628 348 A CB -0.888 18.088 19.000 -0.040 0.000 0.814 348 A HN 0.555 nan 8.150 nan 0.000 0.444 349 S N 0.002 115.687 115.700 -0.025 0.000 2.383 349 S HA -0.195 4.287 4.470 0.021 0.000 0.227 349 S C 2.183 176.776 174.600 -0.011 0.000 1.026 349 S CA 1.398 59.588 58.200 -0.016 0.000 0.981 349 S CB -0.367 62.823 63.200 -0.017 0.000 0.818 349 S HN 0.718 nan 8.310 nan 0.000 0.472 350 R N 0.812 121.304 120.500 -0.014 0.000 2.081 350 R HA 0.019 4.372 4.340 0.021 0.000 0.235 350 R C 2.653 178.949 176.300 -0.008 0.000 1.131 350 R CA 1.638 57.733 56.100 -0.009 0.000 0.960 350 R CB -0.996 29.297 30.300 -0.011 0.000 0.856 350 R HN 0.432 nan 8.270 nan 0.000 0.436 351 S N 0.921 116.613 115.700 -0.013 0.000 2.368 351 S HA -0.075 4.408 4.470 0.021 0.000 0.224 351 S C 2.098 176.693 174.600 -0.008 0.000 1.029 351 S CA 0.708 58.899 58.200 -0.015 0.000 0.988 351 S CB -0.047 63.140 63.200 -0.021 0.000 0.838 351 S HN 0.324 nan 8.310 nan 0.000 0.462 352 R N 0.166 120.664 120.500 -0.004 0.000 2.092 352 R HA -0.050 4.303 4.340 0.021 0.000 0.231 352 R C 2.630 178.941 176.300 0.017 0.000 1.119 352 R CA 1.535 57.639 56.100 0.006 0.000 0.970 352 R CB -0.494 29.808 30.300 0.003 0.000 0.864 352 R HN 0.446 nan 8.270 nan 0.000 0.440 353 Q N 1.549 121.357 119.800 0.014 0.000 2.124 353 Q HA -0.159 4.193 4.340 0.021 0.000 0.202 353 Q C 1.944 177.964 176.000 0.034 0.000 0.977 353 Q CA 1.701 57.517 55.803 0.021 0.000 0.850 353 Q CB -0.095 28.651 28.738 0.014 0.000 0.901 353 Q HN 0.138 nan 8.270 nan 0.000 0.429 354 K N -0.114 120.302 120.400 0.026 0.000 2.057 354 K HA -0.196 4.137 4.320 0.021 0.000 0.206 354 K C 2.180 178.818 176.600 0.064 0.000 1.050 354 K CA 1.404 57.713 56.287 0.036 0.000 0.935 354 K CB -0.183 32.321 32.500 0.007 0.000 0.715 354 K HN 0.172 nan 8.250 nan 0.000 0.439 355 R N 1.168 121.696 120.500 0.046 0.000 2.096 355 R HA -0.129 4.224 4.340 0.021 0.000 0.235 355 R C 2.336 178.736 176.300 0.166 0.000 1.127 355 R CA 1.733 57.881 56.100 0.080 0.000 0.968 355 R CB -0.081 30.245 30.300 0.043 0.000 0.861 355 R HN 0.117 nan 8.270 nan 0.000 0.440 356 K N -0.114 120.351 120.400 0.109 0.000 2.057 356 K HA -0.078 4.254 4.320 0.021 0.000 0.206 356 K C 1.757 178.420 176.600 0.106 0.000 1.050 356 K CA 1.483 57.828 56.287 0.097 0.000 0.935 356 K CB 0.125 32.659 32.500 0.056 0.000 0.715 356 K HN 0.092 nan 8.250 nan 0.000 0.439 357 V N 1.300 121.279 119.914 0.109 0.000 2.407 357 V HA -0.240 3.892 4.120 0.021 0.000 0.248 357 V C 2.091 178.272 176.094 0.145 0.000 1.055 357 V CA 1.761 64.121 62.300 0.099 0.000 1.049 357 V CB -0.781 31.094 31.823 0.086 0.000 0.662 357 V HN 0.593 nan 8.190 nan 0.000 0.455 358 W N 0.794 122.093 121.300 -0.002 0.000 2.358 358 W HA -0.148 4.512 4.660 0.000 0.000 0.303 358 W C 1.986 178.504 176.519 -0.001 0.000 1.208 358 W CA 1.811 59.155 57.345 -0.001 0.000 1.274 358 W CB -0.598 28.861 29.460 -0.001 0.000 1.138 358 W HN 0.206 nan 8.180 nan 0.000 0.515 359 V N 2.192 122.160 119.914 0.090 0.000 2.343 359 V HA -0.324 3.809 4.120 0.021 0.000 0.247 359 V C 2.671 178.687 176.094 -0.129 0.000 1.051 359 V CA 2.381 64.627 62.300 -0.089 0.000 1.036 359 V CB -0.942 30.920 31.823 0.064 0.000 0.654 359 V HN 0.229 nan 8.190 nan 0.000 0.451 360 Q N -0.502 119.267 119.800 -0.051 0.000 2.119 360 Q HA -0.179 4.173 4.340 0.021 0.000 0.201 360 Q C 2.515 178.460 176.000 -0.091 0.000 0.972 360 Q CA 1.758 57.529 55.803 -0.053 0.000 0.847 360 Q CB -0.353 28.376 28.738 -0.015 0.000 0.903 360 Q HN 0.595 nan 8.270 nan 0.000 0.433 361 S N 1.052 116.689 115.700 -0.106 0.000 2.383 361 S HA -0.104 4.378 4.470 0.021 0.000 0.227 361 S C 1.865 176.325 174.600 -0.233 0.000 1.026 361 S CA 0.679 58.803 58.200 -0.128 0.000 0.981 361 S CB -0.143 63.010 63.200 -0.078 0.000 0.818 361 S HN 0.441 nan 8.310 nan 0.000 0.472 362 L N 0.940 121.927 121.223 -0.393 0.000 2.056 362 L HA -0.041 4.311 4.340 0.021 0.000 0.207 362 L C 2.249 178.972 176.870 -0.245 0.000 1.078 362 L CA 1.817 56.393 54.840 -0.440 0.000 0.749 362 L CB -0.492 41.175 42.059 -0.654 0.000 0.901 362 L HN 0.340 nan 8.230 nan 0.000 0.433 363 E N 0.395 120.484 120.200 -0.184 0.000 2.072 363 E HA -0.222 4.140 4.350 0.021 0.000 0.191 363 E C 2.404 178.949 176.600 -0.091 0.000 0.985 363 E CA 1.424 57.755 56.400 -0.115 0.000 0.801 363 E CB -0.224 29.425 29.700 -0.084 0.000 0.750 363 E HN 0.616 nan 8.360 nan 0.000 0.452 364 K N 1.847 122.194 120.400 -0.089 0.000 2.097 364 K HA -0.175 4.158 4.320 0.021 0.000 0.206 364 K C 1.876 178.435 176.600 -0.069 0.000 1.049 364 K CA 1.839 58.087 56.287 -0.065 0.000 0.933 364 K CB -0.523 31.944 32.500 -0.056 0.000 0.717 364 K HN -0.042 nan 8.250 nan 0.000 0.442 365 K N 0.694 121.039 120.400 -0.092 0.000 2.097 365 K HA 0.085 4.418 4.320 0.021 0.000 0.206 365 K C 2.230 178.786 176.600 -0.074 0.000 1.049 365 K CA 1.716 57.953 56.287 -0.085 0.000 0.933 365 K CB -0.628 31.803 32.500 -0.115 0.000 0.717 365 K HN 0.300 nan 8.250 nan 0.000 0.442 366 A N 0.533 123.302 122.820 -0.085 0.000 1.933 366 A HA -0.117 4.215 4.320 0.021 0.000 0.218 366 A C 2.021 179.575 177.584 -0.049 0.000 1.175 366 A CA 1.804 53.800 52.037 -0.068 0.000 0.628 366 A CB -0.610 18.346 19.000 -0.074 0.000 0.814 366 A HN 0.408 nan 8.150 nan 0.000 0.444 367 E N 0.639 120.811 120.200 -0.047 0.000 2.072 367 E HA -0.123 4.240 4.350 0.021 0.000 0.191 367 E C 1.563 178.144 176.600 -0.030 0.000 0.985 367 E CA 1.337 57.716 56.400 -0.035 0.000 0.801 367 E CB -0.254 29.427 29.700 -0.033 0.000 0.750 367 E HN 0.596 nan 8.360 nan 0.000 0.452 368 D N -0.156 120.224 120.400 -0.033 0.000 2.144 368 D HA -0.110 4.543 4.640 0.021 0.000 0.200 368 D C 2.021 178.306 176.300 -0.025 0.000 0.978 368 D CA 0.588 54.572 54.000 -0.027 0.000 0.833 368 D CB -0.067 40.716 40.800 -0.028 0.000 0.961 368 D HN 0.203 nan 8.370 nan 0.000 0.470 369 L N 1.285 122.490 121.223 -0.029 0.000 2.093 369 L HA -0.143 4.210 4.340 0.021 0.000 0.208 369 L C 2.653 179.511 176.870 -0.021 0.000 1.085 369 L CA 1.239 56.065 54.840 -0.025 0.000 0.755 369 L CB -0.540 41.502 42.059 -0.028 0.000 0.904 369 L HN 0.087 nan 8.230 nan 0.000 0.435 370 S N -1.653 114.033 115.700 -0.022 0.000 2.383 370 S HA -0.183 4.300 4.470 0.021 0.000 0.227 370 S C 2.157 176.747 174.600 -0.016 0.000 1.026 370 S CA 1.329 59.518 58.200 -0.018 0.000 0.981 370 S CB -0.358 62.830 63.200 -0.020 0.000 0.818 370 S HN 0.318 nan 8.310 nan 0.000 0.472 371 S N 1.346 117.036 115.700 -0.017 0.000 2.368 371 S HA 0.020 4.503 4.470 0.021 0.000 0.224 371 S C 2.270 176.863 174.600 -0.013 0.000 1.029 371 S CA 1.294 59.486 58.200 -0.014 0.000 0.988 371 S CB -0.996 62.194 63.200 -0.015 0.000 0.838 371 S HN 0.774 nan 8.310 nan 0.000 0.462 372 L N 1.327 122.541 121.223 -0.014 0.000 2.093 372 L HA 0.096 4.448 4.340 0.021 0.000 0.208 372 L C 2.220 179.084 176.870 -0.010 0.000 1.085 372 L CA 2.636 57.469 54.840 -0.012 0.000 0.755 372 L CB -2.325 39.726 42.059 -0.013 0.000 0.904 372 L HN 0.656 nan 8.230 nan 0.000 0.435 373 N N -0.089 118.604 118.700 -0.011 0.000 2.166 373 N HA -0.067 4.686 4.740 0.021 0.000 0.186 373 N C 1.996 177.501 175.510 -0.009 0.000 1.019 373 N CA 1.726 54.770 53.050 -0.010 0.000 0.856 373 N CB -0.418 38.062 38.487 -0.011 0.000 0.993 373 N HN 0.481 nan 8.380 nan 0.000 0.426 374 G N -0.413 108.382 108.800 -0.009 0.000 2.418 374 G HA2 -0.262 3.710 3.960 0.021 0.000 0.217 374 G HA3 -0.262 3.710 3.960 0.021 0.000 0.217 374 G C 1.543 176.439 174.900 -0.007 0.000 1.158 374 G CA 0.598 45.693 45.100 -0.008 0.000 0.771 374 G HN 0.316 nan 8.290 nan 0.000 0.545 375 Q N -0.155 119.641 119.800 -0.007 0.000 2.084 375 Q HA 0.094 4.446 4.340 0.021 0.000 0.202 375 Q C 2.670 178.667 176.000 -0.005 0.000 0.978 375 Q CA 0.836 56.635 55.803 -0.006 0.000 0.844 375 Q CB -0.285 28.450 28.738 -0.006 0.000 0.898 375 Q HN 0.457 nan 8.270 nan 0.000 0.426 376 L N -0.034 121.186 121.223 -0.006 0.000 2.093 376 L HA -0.197 4.156 4.340 0.021 0.000 0.208 376 L C 2.297 179.164 176.870 -0.004 0.000 1.085 376 L CA 1.043 55.880 54.840 -0.005 0.000 0.755 376 L CB -0.627 41.429 42.059 -0.005 0.000 0.904 376 L HN 0.330 nan 8.230 nan 0.000 0.435 377 Q N 0.069 119.866 119.800 -0.005 0.000 2.084 377 Q HA -0.167 4.186 4.340 0.021 0.000 0.202 377 Q C 2.529 178.527 176.000 -0.004 0.000 0.978 377 Q CA 2.014 57.814 55.803 -0.004 0.000 0.844 377 Q CB -0.253 28.482 28.738 -0.005 0.000 0.898 377 Q HN 0.622 nan 8.270 nan 0.000 0.426 378 S N 0.149 115.846 115.700 -0.004 0.000 2.368 378 S HA -0.129 4.354 4.470 0.021 0.000 0.224 378 S C 1.759 176.357 174.600 -0.003 0.000 1.029 378 S CA 1.106 59.303 58.200 -0.004 0.000 0.988 378 S CB -0.202 62.996 63.200 -0.004 0.000 0.838 378 S HN 0.323 nan 8.310 nan 0.000 0.462 379 E N 0.587 120.785 120.200 -0.003 0.000 2.110 379 E HA -0.057 4.305 4.350 0.021 0.000 0.193 379 E C 2.100 178.698 176.600 -0.003 0.000 0.988 379 E CA 1.169 57.567 56.400 -0.003 0.000 0.804 379 E CB -0.280 29.418 29.700 -0.003 0.000 0.745 379 E HN 0.400 nan 8.360 nan 0.000 0.458 380 V N 1.031 120.944 119.914 -0.003 0.000 2.343 380 V HA -0.286 3.847 4.120 0.021 0.000 0.247 380 V C 2.681 178.774 176.094 -0.002 0.000 1.051 380 V CA 2.365 64.663 62.300 -0.003 0.000 1.036 380 V CB -1.157 30.664 31.823 -0.003 0.000 0.654 380 V HN 0.558 nan 8.190 nan 0.000 0.451 381 T N -1.092 113.461 114.554 -0.003 0.000 2.777 381 T HA -0.115 4.248 4.350 0.021 0.000 0.266 381 T C 1.890 176.589 174.700 -0.002 0.000 1.040 381 T CA 1.404 63.502 62.100 -0.002 0.000 1.141 381 T CB -0.247 68.619 68.868 -0.003 0.000 0.868 381 T HN 0.206 nan 8.240 nan 0.000 0.444 382 L N 0.293 121.515 121.223 -0.002 0.000 2.056 382 L HA -0.005 4.348 4.340 0.021 0.000 0.207 382 L C 2.748 179.617 176.870 -0.002 0.000 1.078 382 L CA 0.940 55.779 54.840 -0.002 0.000 0.749 382 L CB -0.429 41.628 42.059 -0.002 0.000 0.901 382 L HN 0.396 nan 8.230 nan 0.000 0.433 383 L N -0.714 120.508 121.223 -0.002 0.000 2.056 383 L HA -0.200 4.153 4.340 0.021 0.000 0.207 383 L C 2.762 179.631 176.870 -0.002 0.000 1.078 383 L CA 1.295 56.134 54.840 -0.002 0.000 0.749 383 L CB -0.557 41.501 42.059 -0.002 0.000 0.901 383 L HN 0.302 nan 8.230 nan 0.000 0.433 384 R N -0.115 120.384 120.500 -0.002 0.000 2.081 384 R HA -0.181 4.171 4.340 0.021 0.000 0.235 384 R C 2.015 178.314 176.300 -0.001 0.000 1.131 384 R CA 1.627 57.727 56.100 -0.001 0.000 0.960 384 R CB -0.295 30.004 30.300 -0.002 0.000 0.856 384 R HN 0.317 nan 8.270 nan 0.000 0.436 385 N N 0.613 119.312 118.700 -0.001 0.000 2.188 385 N HA -0.187 4.566 4.740 0.021 0.000 0.184 385 N C 1.648 177.157 175.510 -0.001 0.000 1.018 385 N CA 1.294 54.343 53.050 -0.001 0.000 0.858 385 N CB 0.055 38.541 38.487 -0.001 0.000 0.989 385 N HN 0.178 nan 8.380 nan 0.000 0.426 386 E N -0.176 120.023 120.200 -0.001 0.000 2.077 386 E HA -0.090 4.273 4.350 0.021 0.000 0.193 386 E C 1.707 178.307 176.600 -0.001 0.000 0.989 386 E CA 1.060 57.459 56.400 -0.001 0.000 0.800 386 E CB -0.445 29.255 29.700 -0.001 0.000 0.746 386 E HN 0.111 nan 8.360 nan 0.000 0.452 387 V N 0.659 120.572 119.914 -0.001 0.000 2.358 387 V HA -0.188 3.945 4.120 0.021 0.000 0.246 387 V C 2.367 178.461 176.094 -0.001 0.000 1.047 387 V CA 1.768 64.067 62.300 -0.001 0.000 1.035 387 V CB -0.722 31.101 31.823 -0.001 0.000 0.658 387 V HN 0.516 nan 8.190 nan 0.000 0.452 388 A N -0.714 122.105 122.820 -0.001 0.000 1.898 388 A HA -0.208 4.125 4.320 0.021 0.000 0.216 388 A C 2.308 179.892 177.584 -0.001 0.000 1.181 388 A CA 2.268 54.304 52.037 -0.001 0.000 0.620 388 A CB -0.763 18.237 19.000 -0.001 0.000 0.819 388 A HN 0.600 nan 8.150 nan 0.000 0.442 389 Q N -0.515 119.285 119.800 -0.001 0.000 2.079 389 Q HA 0.045 4.398 4.340 0.021 0.000 0.200 389 Q C 2.187 178.186 176.000 -0.001 0.000 0.974 389 Q CA 1.552 57.355 55.803 -0.001 0.000 0.840 389 Q CB -0.860 27.877 28.738 -0.001 0.000 0.898 389 Q HN 0.576 nan 8.270 nan 0.000 0.430 390 L N 0.343 121.565 121.223 -0.001 0.000 2.093 390 L HA -0.083 4.270 4.340 0.021 0.000 0.208 390 L C 2.625 179.494 176.870 -0.001 0.000 1.085 390 L CA 2.870 57.709 54.840 -0.001 0.000 0.755 390 L CB -1.310 40.749 42.059 -0.001 0.000 0.904 390 L HN 0.542 nan 8.230 nan 0.000 0.435 391 K N -0.593 119.806 120.400 -0.001 0.000 2.044 391 K HA -0.049 4.284 4.320 0.021 0.000 0.204 391 K C 2.088 178.687 176.600 -0.001 0.000 1.049 391 K CA 1.538 57.824 56.287 -0.001 0.000 0.945 391 K CB -1.305 31.195 32.500 -0.001 0.000 0.724 391 K HN 0.550 nan 8.250 nan 0.000 0.440 392 Q N 0.088 119.887 119.800 -0.001 0.000 2.049 392 Q HA 0.285 4.638 4.340 0.021 0.000 0.198 392 Q C 2.791 178.791 176.000 -0.001 0.000 0.971 392 Q CA 2.437 58.239 55.803 -0.001 0.000 0.833 392 Q CB -1.432 27.306 28.738 -0.001 0.000 0.896 392 Q HN 1.013 nan 8.270 nan 0.000 0.434 393 L N -0.488 120.734 121.223 -0.001 0.000 2.072 393 L HA 0.264 4.616 4.340 0.021 0.000 0.205 393 L C 2.819 179.688 176.870 -0.001 0.000 1.079 393 L CA 1.977 56.816 54.840 -0.001 0.000 0.752 393 L CB -1.070 40.989 42.059 -0.001 0.000 0.906 393 L HN 0.539 nan 8.230 nan 0.000 0.436 394 L N -1.717 119.506 121.223 -0.001 0.000 2.209 394 L HA 0.008 4.361 4.340 0.021 0.000 0.207 394 L C 2.306 179.176 176.870 -0.000 0.000 1.094 394 L CA 0.707 55.547 54.840 -0.001 0.000 0.790 394 L CB 0.113 42.171 42.059 -0.001 0.000 0.932 394 L HN 0.461 nan 8.230 nan 0.000 0.447 395 L N -1.654 119.568 121.223 -0.000 0.000 2.864 395 L HA 0.354 4.707 4.340 0.021 0.000 0.177 395 L C 1.415 178.285 176.870 -0.000 0.000 1.341 395 L CA 0.182 55.022 54.840 -0.000 0.000 0.892 395 L CB -0.078 41.980 42.059 -0.000 0.000 1.290 395 L HN 0.068 nan 8.230 nan 0.000 0.545 396 A N 0.000 122.820 122.820 -0.000 0.000 2.254 396 A HA 0.000 4.333 4.320 0.021 0.000 0.244 396 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 396 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 396 A HN 0.000 nan 8.150 nan 0.000 0.486