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 2bos_1_C DATA FIRST_RESID 302 DATA SEQUENCE ADcAKGKIEF SKYNEDNTFT VKVSGREYWT NRWNLQPLLQ SAQLTGMTVT DATA SEQUENCE IISNTcSSGS GFAEVQFN 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 302 A HA 0.000 nan 4.320 nan 0.000 0.244 302 A C 0.000 177.527 177.584 -0.095 0.000 1.274 302 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 302 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 303 D N 1.567 121.910 120.400 -0.095 0.000 2.374 303 D HA 0.337 4.977 4.640 0.001 0.000 0.240 303 D C 1.051 177.263 176.300 -0.146 0.000 1.229 303 D CA -0.122 53.800 54.000 -0.130 0.000 0.895 303 D CB 0.608 41.345 40.800 -0.105 0.000 1.046 303 D HN 0.492 nan 8.370 nan 0.000 0.498 304 c N 2.109 120.572 118.600 -0.228 0.000 2.466 304 c HA 0.301 4.871 4.570 0.001 0.000 0.278 304 c C 1.210 175.193 174.090 -0.179 0.000 1.288 304 c CA 0.265 56.455 56.329 -0.231 0.000 1.722 304 c CB -0.504 41.720 42.510 -0.476 0.000 2.017 304 c HN 0.712 nan 8.230 nan 0.000 0.488 305 A N -0.386 122.276 122.820 -0.264 0.000 2.589 305 A HA 0.678 4.999 4.320 0.001 0.000 0.296 305 A C -1.042 176.429 177.584 -0.189 0.000 1.062 305 A CA -0.454 51.486 52.037 -0.162 0.000 0.686 305 A CB 0.988 19.930 19.000 -0.096 0.000 1.282 305 A HN 0.308 nan 8.150 nan 0.000 0.404 306 K N 1.403 121.729 120.400 -0.123 0.000 2.578 306 K HA 0.654 4.975 4.320 0.001 0.000 0.250 306 K C -0.160 176.391 176.600 -0.081 0.000 0.955 306 K CA 0.280 56.496 56.287 -0.118 0.000 0.825 306 K CB 1.678 34.120 32.500 -0.097 0.000 1.151 306 K HN 1.900 nan 8.250 nan 0.000 0.432 307 G N 2.295 111.047 108.800 -0.080 0.000 2.325 307 G HA2 0.161 4.122 3.960 0.001 0.000 0.295 307 G HA3 0.161 4.122 3.960 0.001 0.000 0.295 307 G C -1.661 173.216 174.900 -0.038 0.000 1.274 307 G CA -0.850 44.221 45.100 -0.048 0.000 0.857 307 G HN 0.324 nan 8.290 nan 0.000 0.499 308 K N -0.129 120.260 120.400 -0.018 0.000 2.098 308 K HA 0.526 4.847 4.320 0.001 0.000 0.257 308 K C 0.096 176.691 176.600 -0.007 0.000 0.999 308 K CA -0.568 55.720 56.287 0.002 0.000 0.924 308 K CB 1.461 33.970 32.500 0.015 0.000 1.028 308 K HN 0.425 nan 8.250 nan 0.000 0.466 309 I N 1.782 122.362 120.570 0.016 0.000 2.396 309 I HA -0.026 4.144 4.170 0.001 0.000 0.289 309 I C 1.827 177.948 176.117 0.006 0.000 1.056 309 I CA 0.191 61.493 61.300 0.004 0.000 1.365 309 I CB 0.787 38.824 38.000 0.062 0.000 1.407 309 I HN 0.715 nan 8.210 nan 0.000 0.509 310 E N 7.122 127.293 120.200 -0.049 0.000 2.122 310 E HA -0.070 4.280 4.350 0.001 0.000 0.190 310 E C -0.287 176.381 176.600 0.114 0.000 0.977 310 E CA 0.807 57.210 56.400 0.005 0.000 0.820 310 E CB 0.446 30.127 29.700 -0.032 0.000 0.770 310 E HN 0.518 nan 8.360 nan 0.000 0.462 311 F N -0.668 119.295 119.950 0.022 0.000 2.693 311 F HA 0.562 5.090 4.527 0.001 0.000 0.309 311 F C -1.242 174.550 175.800 -0.012 0.000 1.129 311 F CA -1.137 56.868 58.000 0.009 0.000 0.948 311 F CB 0.975 39.972 39.000 -0.005 0.000 1.315 311 F HN -0.129 nan 8.300 nan 0.000 0.447 312 S N 1.262 117.184 115.700 0.370 0.000 2.599 312 S HA 0.828 5.298 4.470 0.001 0.000 0.287 312 S C -1.463 173.148 174.600 0.018 0.000 1.105 312 S CA -0.876 57.362 58.200 0.063 0.000 0.899 312 S CB 2.379 65.580 63.200 0.001 0.000 1.100 312 S HN 1.094 nan 8.310 nan 0.000 0.482 313 K N 0.641 120.847 120.400 -0.323 0.000 2.525 313 K HA 0.385 4.705 4.320 0.001 0.000 0.254 313 K C -2.309 174.132 176.600 -0.265 0.000 0.934 313 K CA -0.687 55.506 56.287 -0.158 0.000 0.802 313 K CB 1.798 34.301 32.500 0.005 0.000 1.295 313 K HN 0.770 nan 8.250 nan 0.000 0.433 314 Y N 3.967 124.222 120.300 -0.075 0.000 2.341 314 Y HA 0.368 4.918 4.550 0.001 0.000 0.340 314 Y C -0.578 175.355 175.900 0.055 0.000 0.997 314 Y CA -0.321 57.852 58.100 0.121 0.000 1.149 314 Y CB 0.839 39.414 38.460 0.191 0.000 1.171 314 Y HN 0.578 nan 8.280 nan 0.000 0.494 315 N N 4.362 122.946 118.700 -0.193 0.000 2.489 315 N HA 0.060 4.801 4.740 0.001 0.000 0.284 315 N C 0.725 176.200 175.510 -0.058 0.000 1.158 315 N CA -0.360 52.635 53.050 -0.092 0.000 0.965 315 N CB 1.258 39.677 38.487 -0.114 0.000 1.195 315 N HN 0.848 nan 8.380 nan 0.000 0.506 316 E N 0.107 120.314 120.200 0.012 0.000 2.209 316 E HA -0.202 4.148 4.350 0.001 0.000 0.196 316 E C -0.065 176.555 176.600 0.034 0.000 0.993 316 E CA 1.159 57.590 56.400 0.052 0.000 0.819 316 E CB 0.143 29.861 29.700 0.030 0.000 0.745 316 E HN 0.545 nan 8.360 nan 0.000 0.477 317 D N -0.727 119.659 120.400 -0.023 0.000 2.336 317 D HA -0.053 4.588 4.640 0.001 0.000 0.228 317 D C -0.079 176.233 176.300 0.019 0.000 1.120 317 D CA -0.025 53.974 54.000 -0.001 0.000 0.839 317 D CB -0.176 40.600 40.800 -0.040 0.000 0.932 317 D HN 0.076 nan 8.370 nan 0.000 0.509 318 N N -0.323 118.324 118.700 -0.088 0.000 2.878 318 N HA -0.157 4.583 4.740 0.001 0.000 0.247 318 N C -0.086 175.297 175.510 -0.213 0.000 1.021 318 N CA 1.374 54.281 53.050 -0.239 0.000 0.873 318 N CB -2.187 36.367 38.487 0.111 0.000 1.128 318 N HN 0.630 nan 8.380 nan 0.000 0.571 319 T N -2.243 112.242 114.554 -0.115 0.000 2.788 319 T HA 0.628 4.978 4.350 0.001 0.000 0.280 319 T C -0.128 174.605 174.700 0.055 0.000 0.984 319 T CA -0.556 61.595 62.100 0.086 0.000 0.972 319 T CB 1.649 70.622 68.868 0.175 0.000 1.039 319 T HN 0.139 nan 8.240 nan 0.000 0.530 320 F N 0.024 120.006 119.950 0.053 0.000 2.561 320 F HA 0.533 5.061 4.527 0.000 0.000 0.313 320 F C -0.572 175.375 175.800 0.245 0.000 1.126 320 F CA -0.455 57.591 58.000 0.077 0.000 0.918 320 F CB 2.201 41.254 39.000 0.087 0.000 1.199 320 F HN 0.741 nan 8.300 nan 0.000 0.444 321 T N 5.426 119.928 114.554 -0.086 0.000 2.855 321 T HA 0.681 5.032 4.350 0.001 0.000 0.281 321 T C -0.967 173.711 174.700 -0.037 0.000 1.007 321 T CA -0.578 61.589 62.100 0.111 0.000 1.009 321 T CB 1.528 70.480 68.868 0.139 0.000 0.983 321 T HN 0.550 nan 8.240 nan 0.000 0.455 322 V N 0.517 120.491 119.914 0.099 0.000 2.876 322 V HA 0.748 4.869 4.120 0.001 0.000 0.312 322 V C -0.703 175.272 176.094 -0.199 0.000 1.085 322 V CA -1.237 61.040 62.300 -0.037 0.000 0.945 322 V CB 1.935 33.817 31.823 0.099 0.000 1.017 322 V HN 0.809 nan 8.190 nan 0.000 0.428 323 K N 2.606 122.706 120.400 -0.500 0.000 2.265 323 K HA 0.791 5.111 4.320 0.001 0.000 0.267 323 K C -1.675 174.764 176.600 -0.269 0.000 0.994 323 K CA -0.515 55.446 56.287 -0.543 0.000 0.860 323 K CB 1.797 33.621 32.500 -1.127 0.000 1.099 323 K HN 0.748 nan 8.250 nan 0.000 0.448 324 V N 3.069 122.916 119.914 -0.112 0.000 2.686 324 V HA 0.203 4.323 4.120 0.001 0.000 0.306 324 V C -0.143 175.940 176.094 -0.018 0.000 1.065 324 V CA -0.844 61.420 62.300 -0.060 0.000 0.894 324 V CB 1.684 33.468 31.823 -0.064 0.000 1.004 324 V HN 0.995 nan 8.190 nan 0.000 0.424 325 S N 3.150 118.830 115.700 -0.034 0.000 3.581 325 S HA -0.198 4.273 4.470 0.001 0.000 0.354 325 S C 1.392 175.980 174.600 -0.021 0.000 1.059 325 S CA 1.503 59.691 58.200 -0.019 0.000 1.060 325 S CB -1.359 61.836 63.200 -0.007 0.000 0.908 325 S HN 2.415 nan 8.310 nan 0.000 0.475 326 G N -0.260 108.513 108.800 -0.045 0.000 2.179 326 G HA2 -0.322 3.639 3.960 0.001 0.000 0.260 326 G HA3 -0.322 3.639 3.960 0.001 0.000 0.260 326 G C -0.068 174.782 174.900 -0.082 0.000 0.977 326 G CA 0.584 45.654 45.100 -0.050 0.000 0.641 326 G HN 0.764 nan 8.290 nan 0.000 0.533 327 R N 0.111 120.546 120.500 -0.109 0.000 2.803 327 R HA 0.615 4.955 4.340 0.001 0.000 0.276 327 R C -0.554 175.503 176.300 -0.406 0.000 0.978 327 R CA -0.804 55.151 56.100 -0.241 0.000 0.939 327 R CB 1.554 31.707 30.300 -0.245 0.000 1.179 327 R HN 0.326 nan 8.270 nan 0.000 0.472 328 E N 1.330 121.231 120.200 -0.499 0.000 2.204 328 E HA 0.324 4.675 4.350 0.001 0.000 0.276 328 E C -1.274 174.954 176.600 -0.619 0.000 0.974 328 E CA -0.460 55.703 56.400 -0.396 0.000 0.815 328 E CB 1.378 30.989 29.700 -0.148 0.000 1.119 328 E HN 0.342 nan 8.360 nan 0.000 0.393 329 Y N 1.546 121.880 120.300 0.057 0.000 2.524 329 Y HA 0.399 4.949 4.550 0.000 0.000 0.347 329 Y C -0.635 175.517 175.900 0.420 0.000 1.005 329 Y CA -1.054 57.139 58.100 0.155 0.000 1.025 329 Y CB 1.312 39.706 38.460 -0.110 0.000 1.275 329 Y HN 0.509 nan 8.280 nan 0.000 0.460 330 W N 0.733 122.339 121.300 0.511 0.000 2.882 330 W HA 0.816 5.477 4.660 0.000 0.000 0.345 330 W C -1.641 174.918 176.519 0.066 0.000 1.125 330 W CA -1.156 56.378 57.345 0.315 0.000 1.167 330 W CB 1.626 31.170 29.460 0.141 0.000 1.431 330 W HN 0.572 nan 8.180 nan 0.000 0.543 331 T N 1.064 115.614 114.554 -0.006 0.000 2.916 331 T HA 0.210 4.560 4.350 0.001 0.000 0.305 331 T C 0.161 174.915 174.700 0.090 0.000 1.119 331 T CA -0.499 61.333 62.100 -0.447 0.000 1.008 331 T CB 0.992 69.267 68.868 -0.988 0.000 1.129 331 T HN 0.503 nan 8.240 nan 0.000 0.480 332 N N 2.258 121.000 118.700 0.070 0.000 2.230 332 N HA 0.093 4.834 4.740 0.001 0.000 0.202 332 N C -0.146 175.461 175.510 0.161 0.000 1.119 332 N CA -0.369 52.816 53.050 0.224 0.000 0.851 332 N CB 0.203 38.837 38.487 0.246 0.000 0.990 332 N HN 0.262 nan 8.380 nan 0.000 0.497 333 R N 0.761 121.296 120.500 0.058 0.000 2.220 333 R HA 0.096 4.436 4.340 0.001 0.000 0.340 333 R C 0.157 176.586 176.300 0.216 0.000 1.076 333 R CA -0.551 55.590 56.100 0.069 0.000 0.920 333 R CB -0.235 30.049 30.300 -0.026 0.000 1.062 333 R HN 0.217 nan 8.270 nan 0.000 0.469 334 W N 2.042 123.328 121.300 -0.024 0.000 2.305 334 W HA -0.198 4.463 4.660 0.001 0.000 0.308 334 W C 1.315 177.807 176.519 -0.045 0.000 1.226 334 W CA 1.052 58.386 57.345 -0.019 0.000 1.253 334 W CB -0.760 28.705 29.460 0.008 0.000 1.146 334 W HN 0.547 nan 8.180 nan 0.000 0.507 335 N N -0.075 118.745 118.700 0.200 0.000 2.272 335 N HA -0.146 4.594 4.740 0.001 0.000 0.185 335 N C 1.757 177.295 175.510 0.047 0.000 1.014 335 N CA 1.226 54.334 53.050 0.097 0.000 0.870 335 N CB -0.948 37.583 38.487 0.073 0.000 0.975 335 N HN 0.143 nan 8.380 nan 0.000 0.433 336 L N 0.476 121.730 121.223 0.051 0.000 2.291 336 L HA -0.100 4.241 4.340 0.001 0.000 0.214 336 L C 2.114 178.948 176.870 -0.060 0.000 1.120 336 L CA 0.718 55.596 54.840 0.063 0.000 0.799 336 L CB -0.264 41.857 42.059 0.103 0.000 0.925 336 L HN 0.261 nan 8.230 nan 0.000 0.446 337 Q N 0.335 119.990 119.800 -0.240 0.000 2.014 337 Q HA -0.200 4.140 4.340 0.001 0.000 0.207 337 Q C -0.500 175.278 176.000 -0.369 0.000 0.993 337 Q CA 1.939 57.359 55.803 -0.638 0.000 0.850 337 Q CB -1.117 27.251 28.738 -0.616 0.000 0.916 337 Q HN 0.434 nan 8.270 nan 0.000 0.417 338 P HA -0.139 nan 4.420 nan 0.000 0.219 338 P C 1.269 178.531 177.300 -0.064 0.000 1.150 338 P CA 1.201 64.243 63.100 -0.097 0.000 0.814 338 P CB -0.053 31.604 31.700 -0.071 0.000 0.787 339 L N -1.021 120.163 121.223 -0.064 0.000 2.046 339 L HA -0.126 4.215 4.340 0.001 0.000 0.208 339 L C 2.834 179.735 176.870 0.051 0.000 1.077 339 L CA 1.270 56.043 54.840 -0.111 0.000 0.747 339 L CB -1.069 40.898 42.059 -0.152 0.000 0.896 339 L HN -0.104 nan 8.230 nan 0.000 0.432 340 L N -0.661 120.685 121.223 0.204 0.000 2.093 340 L HA -0.200 4.140 4.340 0.001 0.000 0.208 340 L C 2.735 179.782 176.870 0.296 0.000 1.085 340 L CA 1.106 56.165 54.840 0.365 0.000 0.755 340 L CB -0.469 41.871 42.059 0.468 0.000 0.904 340 L HN 0.365 nan 8.230 nan 0.000 0.435 341 Q N -0.229 119.699 119.800 0.213 0.000 2.084 341 Q HA -0.183 4.157 4.340 0.001 0.000 0.202 341 Q C 2.302 178.384 176.000 0.136 0.000 0.978 341 Q CA 1.843 57.775 55.803 0.216 0.000 0.844 341 Q CB 0.123 28.968 28.738 0.177 0.000 0.898 341 Q HN 0.423 nan 8.270 nan 0.000 0.426 342 S N 0.499 116.245 115.700 0.076 0.000 2.368 342 S HA -0.166 4.305 4.470 0.001 0.000 0.225 342 S C 1.980 176.619 174.600 0.065 0.000 1.030 342 S CA 1.042 59.264 58.200 0.038 0.000 0.999 342 S CB -0.369 62.815 63.200 -0.028 0.000 0.844 342 S HN 0.575 nan 8.310 nan 0.000 0.459 343 A N 1.278 124.163 122.820 0.108 0.000 1.908 343 A HA -0.226 4.094 4.320 0.001 0.000 0.218 343 A C 2.123 179.793 177.584 0.143 0.000 1.181 343 A CA 1.860 53.998 52.037 0.167 0.000 0.627 343 A CB -0.757 18.456 19.000 0.355 0.000 0.818 343 A HN 0.582 nan 8.150 nan 0.000 0.445 344 Q N -0.439 119.455 119.800 0.156 0.000 2.050 344 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 344 Q C 1.993 178.053 176.000 0.101 0.000 0.980 344 Q CA 1.526 57.409 55.803 0.133 0.000 0.840 344 Q CB -0.234 28.602 28.738 0.164 0.000 0.898 344 Q HN 0.672 nan 8.270 nan 0.000 0.424 345 L N 0.323 121.603 121.223 0.095 0.000 2.131 345 L HA -0.136 4.205 4.340 0.001 0.000 0.210 345 L C 2.339 179.242 176.870 0.056 0.000 1.092 345 L CA 1.652 56.534 54.840 0.070 0.000 0.759 345 L CB -0.327 41.768 42.059 0.061 0.000 0.903 345 L HN 0.429 nan 8.230 nan 0.000 0.435 346 T N -4.436 110.152 114.554 0.057 0.000 3.086 346 T HA 0.262 4.612 4.350 0.001 0.000 0.250 346 T C 1.364 176.093 174.700 0.049 0.000 1.074 346 T CA 0.326 62.453 62.100 0.046 0.000 0.988 346 T CB 0.578 69.469 68.868 0.038 0.000 0.988 346 T HN 0.403 nan 8.240 nan 0.000 0.530 347 G N 1.901 110.736 108.800 0.058 0.000 2.160 347 G HA2 -0.269 3.692 3.960 0.001 0.000 0.251 347 G HA3 -0.269 3.692 3.960 0.001 0.000 0.251 347 G C 0.053 174.986 174.900 0.055 0.000 1.008 347 G CA 0.216 45.347 45.100 0.052 0.000 0.724 347 G HN 0.579 nan 8.290 nan 0.000 0.514 348 M N 0.693 120.339 119.600 0.076 0.000 2.248 348 M HA 0.198 4.678 4.480 0.001 0.000 0.337 348 M C 0.847 177.192 176.300 0.075 0.000 1.121 348 M CA 0.754 56.109 55.300 0.091 0.000 1.155 348 M CB 0.379 33.072 32.600 0.155 0.000 1.514 348 M HN 0.131 nan 8.290 nan 0.000 0.452 349 T N 3.097 117.682 114.554 0.053 0.000 2.780 349 T HA 0.433 4.783 4.350 0.001 0.000 0.294 349 T C -0.359 174.332 174.700 -0.015 0.000 0.949 349 T CA -0.706 61.401 62.100 0.011 0.000 1.074 349 T CB 0.298 69.164 68.868 -0.002 0.000 0.910 349 T HN 0.530 nan 8.240 nan 0.000 0.501 350 V N 1.648 121.517 119.914 -0.075 0.000 2.715 350 V HA 0.848 4.968 4.120 0.001 0.000 0.310 350 V C -0.242 175.711 176.094 -0.234 0.000 1.054 350 V CA -0.746 61.434 62.300 -0.201 0.000 0.928 350 V CB 2.110 33.788 31.823 -0.242 0.000 1.007 350 V HN 0.753 nan 8.190 nan 0.000 0.437 351 T N 6.008 120.381 114.554 -0.301 0.000 2.791 351 T HA 0.563 4.914 4.350 0.001 0.000 0.288 351 T C -0.284 174.188 174.700 -0.381 0.000 0.999 351 T CA -0.221 61.709 62.100 -0.283 0.000 0.952 351 T CB 0.805 69.547 68.868 -0.210 0.000 0.938 351 T HN 0.602 nan 8.240 nan 0.000 0.444 352 I N 4.547 124.824 120.570 -0.489 0.000 2.396 352 I HA 0.316 4.487 4.170 0.001 0.000 0.289 352 I C 0.190 176.011 176.117 -0.494 0.000 1.056 352 I CA -0.421 60.459 61.300 -0.701 0.000 1.365 352 I CB 0.232 37.545 38.000 -1.146 0.000 1.407 352 I HN 0.592 nan 8.210 nan 0.000 0.509 353 I N 5.535 125.912 120.570 -0.321 0.000 2.378 353 I HA 0.425 4.596 4.170 0.001 0.000 0.291 353 I C 0.245 176.290 176.117 -0.120 0.000 0.992 353 I CA -0.061 61.126 61.300 -0.190 0.000 1.154 353 I CB 1.749 39.677 38.000 -0.121 0.000 1.315 353 I HN 0.575 nan 8.210 nan 0.000 0.448 354 S N 3.717 119.347 115.700 -0.116 0.000 2.578 354 S HA 0.321 4.792 4.470 0.001 0.000 0.272 354 S C -0.063 174.508 174.600 -0.048 0.000 1.145 354 S CA -0.693 57.470 58.200 -0.062 0.000 0.835 354 S CB 1.327 64.496 63.200 -0.053 0.000 1.104 354 S HN 0.600 nan 8.310 nan 0.000 0.458 355 N N 1.146 119.832 118.700 -0.024 0.000 2.446 355 N HA 0.066 4.807 4.740 0.001 0.000 0.179 355 N C 0.210 175.721 175.510 0.003 0.000 1.054 355 N CA 0.918 53.960 53.050 -0.013 0.000 0.905 355 N CB 0.087 38.569 38.487 -0.007 0.000 0.973 355 N HN 0.757 nan 8.380 nan 0.000 0.448 356 T N -2.105 112.458 114.554 0.016 0.000 2.791 356 T HA 0.400 4.750 4.350 0.001 0.000 0.288 356 T C 0.572 175.325 174.700 0.088 0.000 0.999 356 T CA -0.741 61.389 62.100 0.050 0.000 0.952 356 T CB 1.075 69.981 68.868 0.063 0.000 0.938 356 T HN 0.017 nan 8.240 nan 0.000 0.444 357 c N 2.419 121.079 118.600 0.100 0.000 3.183 357 c HA 0.339 4.909 4.570 0.001 0.000 0.285 357 c C 1.555 175.792 174.090 0.245 0.000 1.313 357 c CA -0.393 56.043 56.329 0.180 0.000 1.711 357 c CB -1.219 41.331 42.510 0.068 0.000 2.135 357 c HN 1.017 nan 8.230 nan 0.000 0.651 358 S N 0.796 116.576 115.700 0.134 0.000 2.584 358 S HA 0.241 4.712 4.470 0.001 0.000 0.270 358 S C 0.156 174.740 174.600 -0.026 0.000 1.346 358 S CA -0.030 58.206 58.200 0.059 0.000 1.018 358 S CB 0.629 63.853 63.200 0.040 0.000 0.899 358 S HN 0.385 nan 8.310 nan 0.000 0.542 359 S N 1.047 116.671 115.700 -0.126 0.000 2.552 359 S HA 0.427 4.897 4.470 0.001 0.000 0.289 359 S C 1.469 175.984 174.600 -0.142 0.000 1.304 359 S CA 0.707 58.741 58.200 -0.277 0.000 1.063 359 S CB -0.785 62.300 63.200 -0.192 0.000 0.848 359 S HN 2.190 nan 8.310 nan 0.000 0.499 360 G N 3.218 111.926 108.800 -0.153 0.000 2.175 360 G HA2 -0.209 3.752 3.960 0.001 0.000 0.244 360 G HA3 -0.209 3.752 3.960 0.001 0.000 0.244 360 G C 0.185 175.264 174.900 0.298 0.000 0.982 360 G CA 0.169 45.323 45.100 0.089 0.000 0.641 360 G HN 0.872 nan 8.290 nan 0.000 0.527 361 S N 0.121 115.936 115.700 0.192 0.000 2.617 361 S HA 0.637 5.107 4.470 0.001 0.000 0.269 361 S C 0.931 175.535 174.600 0.005 0.000 1.292 361 S CA 0.143 58.485 58.200 0.237 0.000 1.010 361 S CB 1.520 64.861 63.200 0.234 0.000 0.944 361 S HN 1.215 nan 8.310 nan 0.000 0.536 362 G N 0.351 108.941 108.800 -0.350 0.000 2.477 362 G HA2 0.670 4.630 3.960 0.001 0.000 0.304 362 G HA3 0.670 4.630 3.960 0.001 0.000 0.304 362 G C -0.910 173.783 174.900 -0.345 0.000 1.175 362 G CA -0.601 43.821 45.100 -1.129 0.000 0.907 362 G HN 0.579 nan 8.290 nan 0.000 0.509 363 F N -2.503 117.126 119.950 -0.534 0.000 2.686 363 F HA 0.744 5.272 4.527 0.001 0.000 0.311 363 F C 0.008 175.670 175.800 -0.229 0.000 1.128 363 F CA -1.165 56.656 58.000 -0.298 0.000 0.946 363 F CB 1.772 40.618 39.000 -0.257 0.000 1.336 363 F HN 0.709 nan 8.300 nan 0.000 0.457 364 A N 0.490 123.211 122.820 -0.165 0.000 2.674 364 A HA 0.431 4.752 4.320 0.001 0.000 0.274 364 A C -0.495 177.088 177.584 -0.001 0.000 1.065 364 A CA 0.056 51.968 52.037 -0.208 0.000 0.978 364 A CB -0.204 18.701 19.000 -0.159 0.000 1.242 364 A HN 0.809 nan 8.150 nan 0.000 0.583 365 E N -0.131 120.161 120.200 0.154 0.000 2.292 365 E HA 0.596 4.946 4.350 0.001 0.000 0.272 365 E C -1.927 174.727 176.600 0.090 0.000 0.881 365 E CA -0.552 55.903 56.400 0.092 0.000 0.754 365 E CB 2.507 32.219 29.700 0.021 0.000 1.201 365 E HN 0.357 nan 8.360 nan 0.000 0.425 366 V N 3.810 123.717 119.914 -0.012 0.000 2.924 366 V HA 0.337 4.457 4.120 0.001 0.000 0.300 366 V C -1.732 174.143 176.094 -0.365 0.000 1.227 366 V CA -0.462 61.699 62.300 -0.232 0.000 0.954 366 V CB 1.952 33.604 31.823 -0.285 0.000 1.055 366 V HN 0.847 nan 8.190 nan 0.000 0.429 367 Q N 4.354 123.919 119.800 -0.391 0.000 2.256 367 Q HA 0.633 4.974 4.340 0.001 0.000 0.257 367 Q C -1.869 173.865 176.000 -0.443 0.000 0.936 367 Q CA -0.551 55.084 55.803 -0.280 0.000 0.903 367 Q CB 1.587 30.241 28.738 -0.140 0.000 1.263 367 Q HN 0.706 nan 8.270 nan 0.000 0.440 368 F N 2.881 122.829 119.950 -0.005 0.000 2.426 368 F HA 0.446 4.973 4.527 0.000 0.000 0.348 368 F C -0.085 175.713 175.800 -0.003 0.000 1.124 368 F CA -0.572 57.428 58.000 -0.000 0.000 1.008 368 F CB 1.553 40.559 39.000 0.011 0.000 1.139 368 F HN 0.575 nan 8.300 nan 0.000 0.452 369 N N 0.000 118.782 118.700 0.136 0.000 0.000 369 N HA 0.000 4.740 4.740 0.001 0.000 0.000 369 N CA 0.000 53.099 53.050 0.082 0.000 0.000 369 N CB 0.000 38.506 38.487 0.031 0.000 0.000 369 N HN 0.000 nan 8.380 nan 0.000 0.000