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 3g76_1_H DATA FIRST_RESID 253 DATA SEQUENCE STNLPRNPSM ADYEARIFTF GTWIYSVNKE QLARAGFYAL GEGDKVKCFH DATA SEQUENCE CGGGLTDWKP SEDPWEQHAK WYPGCKYLLE QKGQEYINNI HLTHSLEECL DATA SEQUENCE VRTTH 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 253 S HA 0.000 nan 4.470 nan 0.000 0.327 253 S C 0.000 174.599 174.600 -0.002 0.000 1.055 253 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 253 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 254 T N 3.696 118.250 114.554 -0.001 0.000 2.851 254 T HA 0.293 4.643 4.350 0.001 0.000 0.298 254 T C -0.009 174.692 174.700 0.003 0.000 0.977 254 T CA -0.010 62.094 62.100 0.007 0.000 1.126 254 T CB -0.003 68.872 68.868 0.012 0.000 0.916 254 T HN 0.416 nan 8.240 nan 0.000 0.529 255 N N 3.943 122.654 118.700 0.018 0.000 2.383 255 N HA 0.059 4.799 4.740 0.001 0.000 0.295 255 N C -0.875 174.651 175.510 0.028 0.000 1.281 255 N CA 0.355 53.419 53.050 0.023 0.000 1.048 255 N CB -0.627 37.905 38.487 0.075 0.000 1.455 255 N HN 0.482 nan 8.380 nan 0.000 0.488 256 L N 2.818 124.005 121.223 -0.060 0.000 2.301 256 L HA 0.649 4.989 4.340 0.001 0.000 0.264 256 L C -1.924 174.780 176.870 -0.276 0.000 1.016 256 L CA -2.305 52.496 54.840 -0.066 0.000 0.821 256 L CB 1.814 43.859 42.059 -0.023 0.000 1.346 256 L HN 0.297 nan 8.230 nan 0.000 0.429 257 P HA 0.133 nan 4.420 nan 0.000 0.267 257 P C -0.024 177.155 177.300 -0.202 0.000 1.205 257 P CA -0.136 62.767 63.100 -0.329 0.000 0.765 257 P CB 0.885 32.600 31.700 0.025 0.000 0.828 258 R N 1.714 122.066 120.500 -0.246 0.000 2.127 258 R HA -0.115 4.226 4.340 0.001 0.000 0.238 258 R C 0.673 176.944 176.300 -0.048 0.000 1.134 258 R CA 1.143 57.166 56.100 -0.128 0.000 0.975 258 R CB -0.077 30.149 30.300 -0.122 0.000 0.865 258 R HN 0.472 nan 8.270 nan 0.000 0.447 259 N N -0.570 118.126 118.700 -0.005 0.000 2.716 259 N HA 0.164 4.904 4.740 0.001 0.000 0.253 259 N C -2.400 173.172 175.510 0.104 0.000 1.170 259 N CA -2.159 50.907 53.050 0.027 0.000 0.807 259 N CB 1.624 40.117 38.487 0.010 0.000 1.183 259 N HN -0.222 nan 8.380 nan 0.000 0.524 260 P HA -0.063 nan 4.420 nan 0.000 0.223 260 P C 1.407 178.689 177.300 -0.030 0.000 1.151 260 P CA 0.609 63.751 63.100 0.070 0.000 0.787 260 P CB 0.415 32.139 31.700 0.040 0.000 0.788 261 S N -0.619 115.037 115.700 -0.074 0.000 2.387 261 S HA -0.159 4.311 4.470 0.001 0.000 0.230 261 S C 1.469 175.947 174.600 -0.204 0.000 1.035 261 S CA 1.310 59.430 58.200 -0.133 0.000 1.014 261 S CB -0.756 62.354 63.200 -0.150 0.000 0.836 261 S HN -0.062 nan 8.310 nan 0.000 0.466 262 M N 0.905 120.352 119.600 -0.256 0.000 2.549 262 M HA 0.391 4.872 4.480 0.001 0.000 0.273 262 M C 1.569 177.612 176.300 -0.429 0.000 1.213 262 M CA 0.041 55.127 55.300 -0.357 0.000 0.976 262 M CB -0.871 31.361 32.600 -0.613 0.000 1.457 262 M HN 0.449 nan 8.290 nan 0.000 0.485 263 A N -0.193 122.427 122.820 -0.333 0.000 2.172 263 A HA -0.058 4.263 4.320 0.001 0.000 0.216 263 A C 0.781 178.047 177.584 -0.529 0.000 1.154 263 A CA 0.955 52.679 52.037 -0.521 0.000 0.701 263 A CB -0.239 18.700 19.000 -0.102 0.000 0.789 263 A HN 0.327 nan 8.150 nan 0.000 0.465 264 D N -2.622 117.574 120.400 -0.340 0.000 2.181 264 D HA 0.310 4.950 4.640 0.001 0.000 0.248 264 D C 0.380 176.597 176.300 -0.138 0.000 1.020 264 D CA -0.440 53.451 54.000 -0.182 0.000 0.891 264 D CB 1.049 41.796 40.800 -0.089 0.000 1.187 264 D HN 0.234 nan 8.370 nan 0.000 0.443 265 Y N 2.181 122.401 120.300 -0.134 0.000 2.242 265 Y HA -0.173 4.378 4.550 0.000 0.000 0.291 265 Y C 1.742 177.640 175.900 -0.004 0.000 1.137 265 Y CA 1.717 59.782 58.100 -0.057 0.000 1.181 265 Y CB 0.365 38.816 38.460 -0.015 0.000 0.989 265 Y HN 0.366 nan 8.280 nan 0.000 0.527 266 E N 0.312 120.536 120.200 0.039 0.000 2.204 266 E HA -0.127 4.223 4.350 0.001 0.000 0.195 266 E C 2.233 178.849 176.600 0.028 0.000 0.990 266 E CA 1.174 57.588 56.400 0.024 0.000 0.821 266 E CB -0.448 29.311 29.700 0.097 0.000 0.750 266 E HN 0.557 nan 8.360 nan 0.000 0.477 267 A N 0.451 123.245 122.820 -0.043 0.000 1.968 267 A HA -0.091 4.229 4.320 0.001 0.000 0.217 267 A C 1.955 179.489 177.584 -0.083 0.000 1.169 267 A CA 1.065 53.054 52.037 -0.080 0.000 0.638 267 A CB -0.083 18.821 19.000 -0.161 0.000 0.812 267 A HN 0.064 nan 8.150 nan 0.000 0.446 268 R N -0.538 119.893 120.500 -0.116 0.000 2.075 268 R HA 0.024 4.365 4.340 0.001 0.000 0.220 268 R C 1.961 178.256 176.300 -0.008 0.000 1.118 268 R CA 1.276 57.340 56.100 -0.060 0.000 0.986 268 R CB -0.567 29.729 30.300 -0.006 0.000 0.884 268 R HN 0.628 nan 8.270 nan 0.000 0.439 269 I N -1.226 119.258 120.570 -0.142 0.000 2.454 269 I HA -0.186 3.984 4.170 0.001 0.000 0.254 269 I C 1.983 178.117 176.117 0.027 0.000 1.156 269 I CA 1.402 62.670 61.300 -0.053 0.000 1.433 269 I CB -0.723 37.074 38.000 -0.339 0.000 1.082 269 I HN -0.039 nan 8.210 nan 0.000 0.432 270 F N 2.273 122.168 119.950 -0.091 0.000 2.161 270 F HA -0.258 4.269 4.527 0.000 0.000 0.300 270 F C 2.720 178.483 175.800 -0.062 0.000 1.089 270 F CA 2.111 60.074 58.000 -0.062 0.000 1.282 270 F CB -0.207 38.748 39.000 -0.076 0.000 1.010 270 F HN 0.252 nan 8.300 nan 0.000 0.485 271 T N -2.713 111.898 114.554 0.094 0.000 2.962 271 T HA -0.193 4.157 4.350 0.001 0.000 0.270 271 T C 1.422 176.028 174.700 -0.156 0.000 1.088 271 T CA 0.905 62.961 62.100 -0.074 0.000 1.127 271 T CB -0.949 67.790 68.868 -0.215 0.000 0.883 271 T HN 0.245 nan 8.240 nan 0.000 0.493 272 F N 1.603 121.560 119.950 0.012 0.000 2.773 272 F HA 0.400 4.927 4.527 0.000 0.000 0.304 272 F C 2.331 178.183 175.800 0.086 0.000 1.129 272 F CA -0.492 57.504 58.000 -0.006 0.000 1.378 272 F CB -0.109 38.755 39.000 -0.227 0.000 1.095 272 F HN 0.276 nan 8.300 nan 0.000 0.565 273 G N -0.861 108.050 108.800 0.185 0.000 2.509 273 G HA2 -0.216 3.744 3.960 0.001 0.000 0.218 273 G HA3 -0.216 3.744 3.960 0.001 0.000 0.218 273 G C 1.609 176.598 174.900 0.149 0.000 1.124 273 G CA 1.326 46.493 45.100 0.111 0.000 0.776 273 G HN 0.306 nan 8.290 nan 0.000 0.547 274 T N -0.803 113.878 114.554 0.211 0.000 3.134 274 T HA 0.132 4.483 4.350 0.001 0.000 0.260 274 T C 0.082 174.944 174.700 0.270 0.000 1.027 274 T CA -0.860 61.352 62.100 0.188 0.000 0.913 274 T CB -0.376 68.582 68.868 0.151 0.000 1.046 274 T HN 0.346 nan 8.240 nan 0.000 0.553 275 W N 2.743 124.117 121.300 0.123 0.000 2.529 275 W HA 0.253 4.914 4.660 0.000 0.000 0.319 275 W C 0.196 176.737 176.519 0.038 0.000 1.362 275 W CA -0.635 56.811 57.345 0.168 0.000 1.348 275 W CB 0.302 29.905 29.460 0.239 0.000 1.403 275 W HN 0.369 nan 8.180 nan 0.000 0.519 276 I N 3.524 123.799 120.570 -0.492 0.000 3.889 276 I HA 0.265 4.435 4.170 0.001 0.000 0.332 276 I C -1.063 174.521 176.117 -0.888 0.000 1.493 276 I CA -0.212 60.736 61.300 -0.587 0.000 1.158 276 I CB -0.635 37.033 38.000 -0.553 0.000 1.117 276 I HN 0.121 nan 8.210 nan 0.000 0.411 277 Y N 0.399 120.176 120.300 -0.873 0.000 2.487 277 Y HA 0.455 5.005 4.550 0.001 0.000 0.337 277 Y C 1.867 177.615 175.900 -0.252 0.000 1.076 277 Y CA -0.195 57.503 58.100 -0.670 0.000 1.115 277 Y CB 1.862 39.711 38.460 -1.019 0.000 1.235 277 Y HN 0.101 nan 8.280 nan 0.000 0.468 278 S N -0.592 115.154 115.700 0.077 0.000 2.368 278 S HA -0.089 4.381 4.470 0.001 0.000 0.225 278 S C 0.532 175.218 174.600 0.144 0.000 1.030 278 S CA 0.608 58.864 58.200 0.092 0.000 0.999 278 S CB -0.923 62.329 63.200 0.087 0.000 0.844 278 S HN 0.365 nan 8.310 nan 0.000 0.459 279 V N 4.524 124.553 119.914 0.191 0.000 2.539 279 V HA -0.007 4.114 4.120 0.001 0.000 0.294 279 V C 0.877 177.018 176.094 0.079 0.000 0.994 279 V CA -0.325 62.039 62.300 0.107 0.000 1.169 279 V CB -1.308 30.493 31.823 -0.036 0.000 0.898 279 V HN 0.547 nan 8.190 nan 0.000 0.471 280 N N 5.333 124.014 118.700 -0.032 0.000 2.217 280 N HA -0.090 4.650 4.740 0.001 0.000 0.268 280 N C 1.270 176.571 175.510 -0.348 0.000 1.290 280 N CA 0.532 53.523 53.050 -0.100 0.000 0.831 280 N CB 0.681 39.126 38.487 -0.070 0.000 1.057 280 N HN 0.864 nan 8.380 nan 0.000 0.481 281 K N 2.739 122.905 120.400 -0.390 0.000 2.228 281 K HA -0.024 4.296 4.320 0.001 0.000 0.202 281 K C 0.984 177.157 176.600 -0.711 0.000 1.051 281 K CA 0.868 56.620 56.287 -0.892 0.000 0.960 281 K CB 0.176 32.319 32.500 -0.595 0.000 0.743 281 K HN 0.389 nan 8.250 nan 0.000 0.458 282 E N 1.460 121.476 120.200 -0.306 0.000 2.158 282 E HA -0.067 4.283 4.350 0.001 0.000 0.191 282 E C 1.989 178.557 176.600 -0.053 0.000 0.982 282 E CA 0.998 57.343 56.400 -0.092 0.000 0.823 282 E CB 0.108 29.828 29.700 0.033 0.000 0.766 282 E HN 0.358 nan 8.360 nan 0.000 0.468 283 Q N -0.069 119.643 119.800 -0.146 0.000 2.049 283 Q HA -0.071 4.269 4.340 0.001 0.000 0.198 283 Q C 2.178 178.056 176.000 -0.203 0.000 0.971 283 Q CA 0.985 56.718 55.803 -0.116 0.000 0.833 283 Q CB -0.073 28.608 28.738 -0.095 0.000 0.896 283 Q HN 0.282 nan 8.270 nan 0.000 0.434 284 L N 0.230 121.228 121.223 -0.375 0.000 2.046 284 L HA -0.190 4.150 4.340 0.001 0.000 0.208 284 L C 2.538 179.422 176.870 0.025 0.000 1.077 284 L CA 1.102 55.746 54.840 -0.326 0.000 0.747 284 L CB -0.694 40.861 42.059 -0.840 0.000 0.896 284 L HN 0.190 nan 8.230 nan 0.000 0.432 285 A N -0.040 122.740 122.820 -0.066 0.000 1.902 285 A HA -0.194 4.126 4.320 0.001 0.000 0.217 285 A C 2.448 180.183 177.584 0.251 0.000 1.181 285 A CA 1.471 53.601 52.037 0.155 0.000 0.623 285 A CB -0.490 18.487 19.000 -0.039 0.000 0.818 285 A HN 0.304 nan 8.150 nan 0.000 0.443 286 R N -0.858 119.781 120.500 0.231 0.000 2.148 286 R HA 0.005 4.345 4.340 0.001 0.000 0.227 286 R C 2.054 178.375 176.300 0.035 0.000 1.103 286 R CA 0.899 57.142 56.100 0.238 0.000 0.983 286 R CB -0.247 30.173 30.300 0.200 0.000 0.874 286 R HN 0.500 nan 8.270 nan 0.000 0.451 287 A N -0.482 122.163 122.820 -0.292 0.000 2.208 287 A HA 0.185 4.506 4.320 0.001 0.000 0.209 287 A C 1.304 178.952 177.584 0.107 0.000 1.161 287 A CA 0.939 52.501 52.037 -0.791 0.000 0.782 287 A CB 0.148 18.831 19.000 -0.529 0.000 0.816 287 A HN 0.442 nan 8.150 nan 0.000 0.477 288 G N -2.308 106.652 108.800 0.267 0.000 2.184 288 G HA2 -0.189 3.772 3.960 0.001 0.000 0.206 288 G HA3 -0.189 3.772 3.960 0.001 0.000 0.206 288 G C -0.045 174.948 174.900 0.156 0.000 0.995 288 G CA -0.109 45.151 45.100 0.267 0.000 0.651 288 G HN 0.280 nan 8.290 nan 0.000 0.511 289 F N 0.721 120.830 119.950 0.264 0.000 2.371 289 F HA 0.688 5.215 4.527 0.000 0.000 0.329 289 F C 0.708 176.678 175.800 0.283 0.000 1.107 289 F CA -0.390 57.741 58.000 0.218 0.000 1.137 289 F CB 0.762 39.850 39.000 0.146 0.000 1.214 289 F HN 0.293 nan 8.300 nan 0.000 0.536 290 Y N -0.022 120.391 120.300 0.189 0.000 2.524 290 Y HA 0.838 5.388 4.550 0.001 0.000 0.347 290 Y C -0.621 175.063 175.900 -0.360 0.000 1.005 290 Y CA -2.070 55.926 58.100 -0.173 0.000 1.025 290 Y CB 0.489 38.866 38.460 -0.139 0.000 1.275 290 Y HN 0.761 nan 8.280 nan 0.000 0.460 291 A N 2.687 125.011 122.820 -0.827 0.000 2.346 291 A HA 0.514 4.835 4.320 0.001 0.000 0.252 291 A C 0.030 177.482 177.584 -0.220 0.000 1.089 291 A CA -0.464 51.224 52.037 -0.583 0.000 0.797 291 A CB 0.236 18.831 19.000 -0.675 0.000 1.047 291 A HN 1.017 nan 8.150 nan 0.000 0.494 292 L N 0.392 121.557 121.223 -0.096 0.000 3.086 292 L HA 0.335 4.675 4.340 0.001 0.000 0.274 292 L C 1.546 178.435 176.870 0.031 0.000 1.184 292 L CA 0.648 55.473 54.840 -0.025 0.000 1.002 292 L CB 0.333 42.359 42.059 -0.055 0.000 1.383 292 L HN 1.190 nan 8.230 nan 0.000 0.582 293 G N 0.317 109.154 108.800 0.062 0.000 2.659 293 G HA2 -0.272 3.688 3.960 0.001 0.000 0.212 293 G HA3 -0.272 3.688 3.960 0.001 0.000 0.212 293 G C 0.266 175.228 174.900 0.103 0.000 1.226 293 G CA -0.274 44.875 45.100 0.082 0.000 0.739 293 G HN 0.303 nan 8.290 nan 0.000 0.528 294 E N 1.756 122.007 120.200 0.084 0.000 2.398 294 E HA 0.469 4.820 4.350 0.001 0.000 0.263 294 E C 1.588 178.265 176.600 0.128 0.000 1.046 294 E CA 1.106 57.558 56.400 0.086 0.000 0.908 294 E CB 0.260 29.994 29.700 0.056 0.000 0.963 294 E HN 1.101 nan 8.360 nan 0.000 0.431 295 G N 3.438 112.315 108.800 0.128 0.000 3.107 295 G HA2 -0.427 3.534 3.960 0.001 0.000 0.960 295 G HA3 -0.427 3.534 3.960 0.001 0.000 0.960 295 G C 0.582 175.534 174.900 0.087 0.000 1.029 295 G CA 1.211 46.405 45.100 0.156 0.000 0.787 295 G HN 0.781 nan 8.290 nan 0.000 1.039 296 D N 0.397 120.665 120.400 -0.220 0.000 2.363 296 D HA 0.051 4.691 4.640 0.001 0.000 0.220 296 D C 0.920 177.392 176.300 0.287 0.000 0.994 296 D CA 0.404 54.302 54.000 -0.170 0.000 0.890 296 D CB -0.170 40.391 40.800 -0.397 0.000 0.906 296 D HN 0.473 nan 8.370 nan 0.000 0.530 297 K N 0.796 121.297 120.400 0.170 0.000 2.477 297 K HA 0.109 4.430 4.320 0.001 0.000 0.275 297 K C 0.008 176.674 176.600 0.110 0.000 1.054 297 K CA 0.373 56.739 56.287 0.132 0.000 1.135 297 K CB 0.419 32.960 32.500 0.068 0.000 0.854 297 K HN 0.131 nan 8.250 nan 0.000 0.484 298 V N -0.053 119.925 119.914 0.107 0.000 3.130 298 V HA 0.607 4.727 4.120 0.001 0.000 0.310 298 V C -0.593 175.503 176.094 0.004 0.000 1.158 298 V CA -1.169 61.136 62.300 0.008 0.000 1.029 298 V CB 2.291 34.168 31.823 0.090 0.000 1.057 298 V HN 0.603 nan 8.190 nan 0.000 0.436 299 K N 0.237 120.501 120.400 -0.227 0.000 2.443 299 K HA 0.683 5.004 4.320 0.001 0.000 0.251 299 K C -1.427 175.084 176.600 -0.148 0.000 0.972 299 K CA -0.479 55.667 56.287 -0.236 0.000 0.833 299 K CB 2.290 34.503 32.500 -0.478 0.000 1.317 299 K HN 1.057 nan 8.250 nan 0.000 0.441 300 C N 2.868 122.070 119.300 -0.163 0.000 2.365 300 C HA 0.395 4.856 4.460 0.001 0.000 0.351 300 C C 1.729 176.777 174.990 0.096 0.000 1.240 300 C CA -0.718 58.179 59.018 -0.202 0.000 2.062 300 C CB -0.808 26.629 27.740 -0.504 0.000 2.387 300 C HN 0.926 nan 8.230 nan 0.000 0.537 301 F N 2.787 122.773 119.950 0.060 0.000 2.456 301 F HA 0.084 4.612 4.527 0.001 0.000 0.298 301 F C 1.944 177.749 175.800 0.007 0.000 1.104 301 F CA 1.545 59.569 58.000 0.040 0.000 1.435 301 F CB -0.662 38.293 39.000 -0.075 0.000 1.078 301 F HN 0.829 nan 8.300 nan 0.000 0.546 302 H N 0.500 118.984 119.070 -0.977 0.000 2.315 302 H HA -0.018 4.538 4.556 0.001 0.000 0.318 302 H C 2.165 177.299 175.328 -0.323 0.000 1.068 302 H CA 1.676 57.237 56.048 -0.812 0.000 1.465 302 H CB -0.128 29.106 29.762 -0.880 0.000 1.475 302 H HN 0.404 nan 8.280 nan 0.000 0.597 303 C N 0.255 119.495 119.300 -0.100 0.000 2.539 303 C HA 0.393 4.853 4.460 0.001 0.000 0.268 303 C C 1.780 176.659 174.990 -0.185 0.000 1.395 303 C CA 0.492 59.459 59.018 -0.085 0.000 1.757 303 C CB -0.656 27.120 27.740 0.059 0.000 1.851 303 C HN 0.825 nan 8.230 nan 0.000 0.545 304 G N 0.518 109.202 108.800 -0.195 0.000 2.168 304 G HA2 0.020 3.981 3.960 0.001 0.000 0.257 304 G HA3 0.020 3.981 3.960 0.001 0.000 0.257 304 G C 0.391 175.126 174.900 -0.275 0.000 0.997 304 G CA 0.276 45.277 45.100 -0.165 0.000 0.708 304 G HN 1.257 nan 8.290 nan 0.000 0.520 305 G N -0.200 108.292 108.800 -0.514 0.000 2.403 305 G HA2 0.665 4.625 3.960 0.001 0.000 0.259 305 G HA3 0.665 4.625 3.960 0.001 0.000 0.259 305 G C 0.467 175.157 174.900 -0.349 0.000 1.244 305 G CA 0.420 44.952 45.100 -0.946 0.000 0.849 305 G HN 1.185 nan 8.290 nan 0.000 0.532 306 G N 0.561 109.292 108.800 -0.116 0.000 2.379 306 G HA2 0.582 4.542 3.960 0.001 0.000 0.327 306 G HA3 0.582 4.542 3.960 0.001 0.000 0.327 306 G C -0.680 174.292 174.900 0.119 0.000 1.145 306 G CA -0.588 44.543 45.100 0.051 0.000 0.905 306 G HN 0.593 nan 8.290 nan 0.000 0.466 307 L N 1.539 122.830 121.223 0.114 0.000 2.381 307 L HA 0.730 5.071 4.340 0.001 0.000 0.268 307 L C 0.513 177.355 176.870 -0.046 0.000 0.997 307 L CA -0.771 54.009 54.840 -0.101 0.000 0.818 307 L CB 2.779 44.678 42.059 -0.266 0.000 1.310 307 L HN 0.808 nan 8.230 nan 0.000 0.416 308 T N -3.216 111.203 114.554 -0.226 0.000 2.669 308 T HA 0.387 4.738 4.350 0.001 0.000 0.283 308 T C -0.393 174.201 174.700 -0.177 0.000 1.019 308 T CA -0.570 61.488 62.100 -0.070 0.000 1.039 308 T CB 1.425 70.268 68.868 -0.041 0.000 1.374 308 T HN 0.543 nan 8.240 nan 0.000 0.523 309 D N 0.212 120.591 120.400 -0.035 0.000 2.702 309 D HA -0.121 4.519 4.640 0.001 0.000 0.233 309 D C -0.830 175.468 176.300 -0.005 0.000 1.164 309 D CA 0.843 54.830 54.000 -0.023 0.000 0.638 309 D CB -1.499 39.266 40.800 -0.058 0.000 1.041 309 D HN 0.513 nan 8.370 nan 0.000 0.422 310 W N 0.459 121.716 121.300 -0.072 0.000 2.131 310 W HA 0.094 4.755 4.660 0.001 0.000 0.357 310 W C 1.434 177.957 176.519 0.007 0.000 1.312 310 W CA 0.150 57.479 57.345 -0.026 0.000 1.334 310 W CB 0.445 29.891 29.460 -0.024 0.000 1.238 310 W HN -0.236 nan 8.180 nan 0.000 0.626 311 K N 0.948 121.535 120.400 0.312 0.000 2.211 311 K HA 0.315 4.636 4.320 0.001 0.000 0.237 311 K C -1.585 175.145 176.600 0.216 0.000 1.002 311 K CA -2.055 54.357 56.287 0.207 0.000 0.885 311 K CB -0.129 32.465 32.500 0.156 0.000 1.136 311 K HN -0.020 nan 8.250 nan 0.000 0.448 312 P HA -0.095 nan 4.420 nan 0.000 0.215 312 P C 1.096 178.475 177.300 0.132 0.000 1.157 312 P CA 1.331 64.509 63.100 0.131 0.000 0.859 312 P CB 0.206 31.963 31.700 0.095 0.000 0.786 313 S N -1.124 114.653 115.700 0.127 0.000 2.377 313 S HA -0.057 4.413 4.470 0.001 0.000 0.223 313 S C 0.997 175.692 174.600 0.158 0.000 1.030 313 S CA 0.126 58.400 58.200 0.123 0.000 0.970 313 S CB -1.279 61.982 63.200 0.102 0.000 0.830 313 S HN 0.125 nan 8.310 nan 0.000 0.473 314 E N 2.141 122.458 120.200 0.195 0.000 2.864 314 E HA -0.128 4.222 4.350 0.001 0.000 0.285 314 E C -0.653 176.119 176.600 0.286 0.000 0.965 314 E CA 0.656 57.204 56.400 0.248 0.000 0.985 314 E CB 0.182 30.072 29.700 0.317 0.000 1.000 314 E HN 0.364 nan 8.360 nan 0.000 0.475 315 D N 3.112 123.689 120.400 0.296 0.000 2.193 315 D HA 0.138 4.778 4.640 0.001 0.000 0.244 315 D C -1.947 174.622 176.300 0.448 0.000 1.064 315 D CA -2.226 51.969 54.000 0.326 0.000 0.845 315 D CB 1.562 42.552 40.800 0.317 0.000 1.148 315 D HN 0.065 nan 8.370 nan 0.000 0.464 316 P HA -0.059 nan 4.420 nan 0.000 0.216 316 P C 1.107 178.709 177.300 0.504 0.000 1.150 316 P CA 1.115 64.468 63.100 0.420 0.000 0.837 316 P CB 0.195 31.897 31.700 0.003 0.000 0.786 317 W N 0.363 121.934 121.300 0.453 0.000 2.378 317 W HA -0.077 4.583 4.660 0.001 0.000 0.313 317 W C 2.529 179.335 176.519 0.479 0.000 1.197 317 W CA 0.686 58.292 57.345 0.435 0.000 1.304 317 W CB -0.641 28.964 29.460 0.242 0.000 1.148 317 W HN -0.029 nan 8.180 nan 0.000 0.494 318 E N -0.049 120.546 120.200 0.659 0.000 2.049 318 E HA -0.300 4.050 4.350 0.001 0.000 0.198 318 E C 2.186 178.986 176.600 0.333 0.000 1.007 318 E CA 1.466 58.116 56.400 0.416 0.000 0.809 318 E CB -0.350 29.511 29.700 0.268 0.000 0.749 318 E HN 0.228 nan 8.360 nan 0.000 0.450 319 Q N -0.306 119.704 119.800 0.350 0.000 2.096 319 Q HA -0.204 4.137 4.340 0.001 0.000 0.204 319 Q C 1.992 178.288 176.000 0.494 0.000 0.982 319 Q CA 1.488 57.474 55.803 0.305 0.000 0.850 319 Q CB -0.613 28.171 28.738 0.077 0.000 0.901 319 Q HN 0.550 nan 8.270 nan 0.000 0.422 320 H N 0.222 119.633 119.070 0.569 0.000 2.265 320 H HA -0.172 4.384 4.556 0.001 0.000 0.295 320 H C 1.905 177.523 175.328 0.484 0.000 1.084 320 H CA 1.931 58.390 56.048 0.685 0.000 1.261 320 H CB 0.135 30.320 29.762 0.706 0.000 1.360 320 H HN 0.305 nan 8.280 nan 0.000 0.487 321 A N 0.817 123.998 122.820 0.602 0.000 1.933 321 A HA -0.154 4.167 4.320 0.001 0.000 0.218 321 A C 2.242 179.948 177.584 0.203 0.000 1.175 321 A CA 1.400 53.651 52.037 0.357 0.000 0.628 321 A CB -0.402 18.762 19.000 0.274 0.000 0.814 321 A HN 0.342 nan 8.150 nan 0.000 0.444 322 K N -1.687 118.761 120.400 0.079 0.000 2.283 322 K HA -0.145 4.175 4.320 0.001 0.000 0.202 322 K C 1.211 177.505 176.600 -0.510 0.000 1.048 322 K CA 1.222 57.354 56.287 -0.258 0.000 0.948 322 K CB -0.163 32.092 32.500 -0.409 0.000 0.742 322 K HN 0.776 nan 8.250 nan 0.000 0.458 323 W N -1.483 119.746 121.300 -0.119 0.000 2.968 323 W HA 0.138 4.798 4.660 0.001 0.000 0.253 323 W C 0.074 176.229 176.519 -0.607 0.000 1.150 323 W CA -0.399 56.660 57.345 -0.477 0.000 1.463 323 W CB 0.540 29.494 29.460 -0.843 0.000 0.906 323 W HN -0.141 nan 8.180 nan 0.000 0.650 324 Y N 1.189 121.741 120.300 0.421 0.000 2.562 324 Y HA 0.276 4.826 4.550 0.001 0.000 0.363 324 Y C -1.743 174.339 175.900 0.303 0.000 0.991 324 Y CA -2.098 56.203 58.100 0.335 0.000 1.121 324 Y CB 0.323 38.975 38.460 0.319 0.000 1.159 324 Y HN -0.228 nan 8.280 nan 0.000 0.651 325 P HA -0.126 nan 4.420 nan 0.000 0.221 325 P C 1.734 179.099 177.300 0.109 0.000 1.150 325 P CA 1.422 64.585 63.100 0.105 0.000 0.800 325 P CB 0.317 31.916 31.700 -0.169 0.000 0.787 326 G N 0.432 109.326 108.800 0.157 0.000 2.507 326 G HA2 -0.295 3.665 3.960 0.001 0.000 0.221 326 G HA3 -0.295 3.665 3.960 0.001 0.000 0.221 326 G C 0.706 175.702 174.900 0.161 0.000 1.119 326 G CA 0.388 45.572 45.100 0.141 0.000 0.751 326 G HN 0.454 nan 8.290 nan 0.000 0.574 327 C N 1.176 120.617 119.300 0.235 0.000 2.517 327 C HA 0.269 4.729 4.460 0.001 0.000 0.403 327 C C 2.000 177.073 174.990 0.139 0.000 1.467 327 C CA -0.169 58.999 59.018 0.252 0.000 1.542 327 C CB 0.029 27.983 27.740 0.356 0.000 2.482 327 C HN 0.427 nan 8.230 nan 0.000 0.610 328 K N 3.593 124.087 120.400 0.156 0.000 2.167 328 K HA -0.013 4.307 4.320 0.001 0.000 0.203 328 K C 1.486 178.006 176.600 -0.132 0.000 1.052 328 K CA 1.367 57.677 56.287 0.039 0.000 0.956 328 K CB -0.438 32.154 32.500 0.154 0.000 0.735 328 K HN 0.921 nan 8.250 nan 0.000 0.451 329 Y N 0.515 120.517 120.300 -0.498 0.000 2.242 329 Y HA -0.156 4.394 4.550 0.001 0.000 0.291 329 Y C 1.704 177.533 175.900 -0.117 0.000 1.137 329 Y CA 1.254 59.105 58.100 -0.414 0.000 1.181 329 Y CB -0.234 37.883 38.460 -0.571 0.000 0.989 329 Y HN 0.042 nan 8.280 nan 0.000 0.527 330 L N 0.117 121.197 121.223 -0.237 0.000 2.083 330 L HA -0.157 4.183 4.340 0.001 0.000 0.209 330 L C 2.248 178.983 176.870 -0.225 0.000 1.083 330 L CA 1.669 56.364 54.840 -0.243 0.000 0.752 330 L CB -0.793 41.153 42.059 -0.189 0.000 0.899 330 L HN 0.448 nan 8.230 nan 0.000 0.433 331 L N -0.449 120.690 121.223 -0.141 0.000 2.027 331 L HA -0.223 4.117 4.340 0.001 0.000 0.206 331 L C 2.619 179.398 176.870 -0.151 0.000 1.074 331 L CA 1.989 56.765 54.840 -0.107 0.000 0.745 331 L CB -0.404 41.625 42.059 -0.051 0.000 0.898 331 L HN 0.556 nan 8.230 nan 0.000 0.433 332 E N -0.596 119.503 120.200 -0.169 0.000 2.070 332 E HA -0.288 4.063 4.350 0.001 0.000 0.197 332 E C 1.861 178.327 176.600 -0.224 0.000 1.004 332 E CA 1.488 57.794 56.400 -0.157 0.000 0.805 332 E CB 0.041 29.672 29.700 -0.116 0.000 0.744 332 E HN 0.553 nan 8.360 nan 0.000 0.451 333 Q N -0.999 118.582 119.800 -0.365 0.000 2.408 333 Q HA 0.049 4.389 4.340 0.001 0.000 0.205 333 Q C 1.338 177.003 176.000 -0.558 0.000 0.919 333 Q CA 0.450 55.988 55.803 -0.442 0.000 0.932 333 Q CB 0.786 29.195 28.738 -0.549 0.000 1.058 333 Q HN 0.148 nan 8.270 nan 0.000 0.517 334 K N -0.912 119.192 120.400 -0.493 0.000 2.544 334 K HA 0.192 4.513 4.320 0.001 0.000 0.213 334 K C 0.450 176.904 176.600 -0.244 0.000 1.392 334 K CA 0.737 56.714 56.287 -0.516 0.000 0.980 334 K CB 1.790 33.892 32.500 -0.664 0.000 1.177 334 K HN 0.201 nan 8.250 nan 0.000 0.570 335 G N 2.292 110.995 108.800 -0.163 0.000 2.755 335 G HA2 -0.234 3.726 3.960 0.001 0.000 0.686 335 G HA3 -0.234 3.726 3.960 0.001 0.000 0.686 335 G C 0.421 175.308 174.900 -0.021 0.000 1.427 335 G CA -0.242 44.809 45.100 -0.081 0.000 0.873 335 G HN 0.003 nan 8.290 nan 0.000 0.580 336 Q N 0.229 120.017 119.800 -0.021 0.000 2.014 336 Q HA -0.133 4.207 4.340 0.001 0.000 0.207 336 Q C 2.611 178.611 176.000 0.000 0.000 0.993 336 Q CA 2.357 58.152 55.803 -0.013 0.000 0.850 336 Q CB -0.315 28.410 28.738 -0.020 0.000 0.916 336 Q HN 0.851 nan 8.270 nan 0.000 0.417 337 E N -0.457 119.745 120.200 0.003 0.000 2.171 337 E HA -0.223 4.127 4.350 0.001 0.000 0.197 337 E C 1.870 178.480 176.600 0.016 0.000 0.997 337 E CA 1.155 57.556 56.400 0.002 0.000 0.810 337 E CB -0.281 29.420 29.700 0.001 0.000 0.738 337 E HN 0.408 nan 8.360 nan 0.000 0.467 338 Y N 1.394 121.651 120.300 -0.072 0.000 2.163 338 Y HA -0.190 4.361 4.550 0.001 0.000 0.288 338 Y C 2.055 177.927 175.900 -0.047 0.000 1.136 338 Y CA 1.405 59.461 58.100 -0.073 0.000 1.147 338 Y CB -0.259 38.130 38.460 -0.118 0.000 0.987 338 Y HN -0.105 nan 8.280 nan 0.000 0.509 339 I N 0.717 121.275 120.570 -0.019 0.000 2.069 339 I HA -0.433 3.738 4.170 0.001 0.000 0.237 339 I C 2.125 178.166 176.117 -0.127 0.000 1.053 339 I CA 1.757 63.008 61.300 -0.082 0.000 1.311 339 I CB -0.798 37.204 38.000 0.003 0.000 1.030 339 I HN 0.301 nan 8.210 nan 0.000 0.398 340 N N 1.312 119.963 118.700 -0.081 0.000 2.069 340 N HA -0.230 4.511 4.740 0.001 0.000 0.196 340 N C 1.575 177.047 175.510 -0.063 0.000 1.024 340 N CA 1.809 54.828 53.050 -0.052 0.000 0.869 340 N CB -0.976 37.486 38.487 -0.042 0.000 1.035 340 N HN 0.385 nan 8.380 nan 0.000 0.434 341 N N 0.663 119.291 118.700 -0.120 0.000 2.104 341 N HA -0.091 4.650 4.740 0.001 0.000 0.190 341 N C 1.654 177.047 175.510 -0.195 0.000 1.024 341 N CA 0.628 53.592 53.050 -0.142 0.000 0.853 341 N CB -0.354 38.045 38.487 -0.146 0.000 1.008 341 N HN 0.215 nan 8.380 nan 0.000 0.424 342 I N -0.061 120.334 120.570 -0.293 0.000 2.617 342 I HA -0.130 4.040 4.170 0.001 0.000 0.256 342 I C 2.008 177.993 176.117 -0.220 0.000 1.167 342 I CA 0.894 62.008 61.300 -0.310 0.000 1.469 342 I CB -0.427 37.302 38.000 -0.451 0.000 1.098 342 I HN 0.326 nan 8.210 nan 0.000 0.436 343 H N -0.300 118.628 119.070 -0.238 0.000 2.547 343 H HA 0.037 4.593 4.556 0.001 0.000 0.272 343 H C 1.815 177.041 175.328 -0.170 0.000 0.989 343 H CA 0.367 56.298 56.048 -0.195 0.000 1.214 343 H CB 0.392 30.073 29.762 -0.135 0.000 1.389 343 H HN 0.117 nan 8.280 nan 0.000 0.577 344 L N 0.810 121.962 121.223 -0.118 0.000 2.651 344 L HA -0.138 4.202 4.340 0.001 0.000 0.236 344 L C 1.574 178.349 176.870 -0.159 0.000 1.173 344 L CA 1.519 56.290 54.840 -0.114 0.000 0.843 344 L CB -0.205 41.802 42.059 -0.086 0.000 0.964 344 L HN 0.380 nan 8.230 nan 0.000 0.454 345 T N -5.608 108.791 114.554 -0.258 0.000 3.449 345 T HA 0.210 4.560 4.350 0.001 0.000 0.268 345 T C 0.693 175.340 174.700 -0.089 0.000 0.996 345 T CA -0.277 61.700 62.100 -0.205 0.000 1.125 345 T CB 0.181 68.876 68.868 -0.288 0.000 1.172 345 T HN 0.225 nan 8.240 nan 0.000 0.430 346 H N 0.108 118.977 119.070 -0.334 0.000 2.994 346 H HA 0.768 5.324 4.556 0.001 0.000 0.276 346 H C 1.081 176.098 175.328 -0.519 0.000 1.575 346 H CA -0.665 55.162 56.048 -0.368 0.000 1.583 346 H CB 1.454 30.998 29.762 -0.364 0.000 1.735 346 H HN 0.172 nan 8.280 nan 0.000 0.901 347 S N -0.654 114.764 115.700 -0.470 0.000 2.769 347 S HA 0.269 4.739 4.470 0.001 0.000 0.258 347 S C -0.592 173.875 174.600 -0.222 0.000 1.080 347 S CA -0.180 57.809 58.200 -0.352 0.000 0.943 347 S CB 0.675 63.663 63.200 -0.354 0.000 0.893 347 S HN 0.336 nan 8.310 nan 0.000 0.490 348 L N 1.951 123.045 121.223 -0.216 0.000 2.464 348 L HA 0.475 4.816 4.340 0.001 0.000 0.266 348 L C -0.260 176.640 176.870 0.050 0.000 0.965 348 L CA -0.147 54.716 54.840 0.038 0.000 0.833 348 L CB 2.292 44.567 42.059 0.360 0.000 1.296 348 L HN 0.293 nan 8.230 nan 0.000 0.405 349 E N 1.787 122.020 120.200 0.054 0.000 2.444 349 E HA 0.026 4.376 4.350 0.001 0.000 0.191 349 E C 0.355 177.006 176.600 0.086 0.000 1.041 349 E CA 0.074 56.519 56.400 0.074 0.000 0.883 349 E CB 0.595 30.326 29.700 0.051 0.000 1.024 349 E HN 0.476 nan 8.360 nan 0.000 0.470 350 E N -0.228 120.034 120.200 0.103 0.000 2.320 350 E HA 0.020 4.370 4.350 0.001 0.000 0.189 350 E C 0.295 176.961 176.600 0.110 0.000 1.100 350 E CA -0.105 56.351 56.400 0.094 0.000 1.009 350 E CB 0.160 29.912 29.700 0.086 0.000 1.145 350 E HN 0.423 nan 8.360 nan 0.000 0.454 351 C N -0.815 118.567 119.300 0.136 0.000 2.469 351 C HA 0.112 4.572 4.460 0.001 0.000 0.309 351 C C 2.399 177.459 174.990 0.118 0.000 1.385 351 C CA -0.166 58.940 59.018 0.147 0.000 1.890 351 C CB -0.549 27.322 27.740 0.217 0.000 2.245 351 C HN 0.431 nan 8.230 nan 0.000 0.530 352 L N 0.222 121.513 121.223 0.112 0.000 2.027 352 L HA -0.067 4.274 4.340 0.001 0.000 0.206 352 L C 2.534 179.442 176.870 0.064 0.000 1.074 352 L CA 1.201 56.093 54.840 0.088 0.000 0.745 352 L CB -1.508 40.601 42.059 0.083 0.000 0.898 352 L HN 0.128 nan 8.230 nan 0.000 0.433 353 V N 0.309 120.257 119.914 0.057 0.000 2.358 353 V HA -0.214 3.906 4.120 0.001 0.000 0.246 353 V C 2.882 178.993 176.094 0.029 0.000 1.047 353 V CA 1.614 63.937 62.300 0.038 0.000 1.035 353 V CB -0.441 31.403 31.823 0.034 0.000 0.658 353 V HN 0.409 nan 8.190 nan 0.000 0.452 354 R N 0.520 121.043 120.500 0.038 0.000 2.152 354 R HA -0.078 4.263 4.340 0.001 0.000 0.232 354 R C 1.379 177.689 176.300 0.017 0.000 1.117 354 R CA 1.101 57.217 56.100 0.027 0.000 0.981 354 R CB -1.281 29.041 30.300 0.037 0.000 0.870 354 R HN 0.425 nan 8.270 nan 0.000 0.451 355 T N 0.874 115.445 114.554 0.028 0.000 2.987 355 T HA 0.051 4.402 4.350 0.001 0.000 0.288 355 T C 0.856 175.549 174.700 -0.011 0.000 0.981 355 T CA 0.430 62.547 62.100 0.029 0.000 1.031 355 T CB 0.253 69.156 68.868 0.059 0.000 0.976 355 T HN 0.526 nan 8.240 nan 0.000 0.612 356 T N 2.345 116.851 114.554 -0.081 0.000 2.792 356 T HA -0.176 4.174 4.350 0.001 0.000 0.268 356 T C 0.768 175.288 174.700 -0.301 0.000 1.059 356 T CA 1.415 63.386 62.100 -0.214 0.000 1.136 356 T CB -0.469 68.201 68.868 -0.331 0.000 0.846 356 T HN 0.755 nan 8.240 nan 0.000 0.489 357 H N 0.000 119.080 119.070 0.016 0.000 2.539 357 H HA 0.000 4.556 4.556 0.001 0.000 0.296 357 H CA 0.000 56.057 56.048 0.014 0.000 1.023 357 H CB 0.000 29.769 29.762 0.011 0.000 1.292 357 H HN 0.000 nan 8.280 nan 0.000 0.496