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 3c01_1_E DATA FIRST_RESID 259 DATA SEQUENCE PTHITIGIYF KPELMPIPMI SVYETNQRAL AVRAYAEKVG VPVIVDIKLA DATA SEQUENCE RSLFKTHRRY DLVSLEEIDE VLRLLVWLEE VENAGKDV 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 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P C 0.000 177.155 177.300 -0.241 0.000 1.155 259 P CA 0.000 62.969 63.100 -0.219 0.000 0.800 259 P CB 0.000 31.426 31.700 -0.456 0.000 0.726 260 T N -1.163 113.250 114.554 -0.236 0.000 3.044 260 T HA 0.092 4.442 4.350 -0.001 0.000 0.255 260 T C 0.124 174.474 174.700 -0.584 0.000 1.073 260 T CA 1.162 63.045 62.100 -0.361 0.000 1.125 260 T CB -0.213 68.448 68.868 -0.346 0.000 0.908 260 T HN 0.603 nan 8.240 nan 0.000 0.480 261 H N -0.471 118.508 119.070 -0.151 0.000 2.622 261 H HA 0.724 5.280 4.556 -0.000 0.000 0.363 261 H C -0.891 174.293 175.328 -0.241 0.000 1.151 261 H CA -0.827 55.125 56.048 -0.160 0.000 1.184 261 H CB 1.808 31.504 29.762 -0.111 0.000 1.643 261 H HN 0.184 nan 8.280 nan 0.000 0.531 262 I N 1.167 121.671 120.570 -0.111 0.000 2.647 262 I HA 0.370 4.539 4.170 -0.001 0.000 0.295 262 I C -0.595 175.443 176.117 -0.131 0.000 1.078 262 I CA -0.474 60.682 61.300 -0.241 0.000 1.048 262 I CB 2.530 40.319 38.000 -0.351 0.000 1.239 262 I HN 0.494 nan 8.210 nan 0.000 0.421 263 T N 6.241 120.712 114.554 -0.138 0.000 2.965 263 T HA 0.527 4.877 4.350 -0.001 0.000 0.306 263 T C -0.816 173.848 174.700 -0.060 0.000 0.991 263 T CA -0.297 61.762 62.100 -0.067 0.000 1.001 263 T CB 0.659 69.503 68.868 -0.040 0.000 0.984 263 T HN 0.169 nan 8.240 nan 0.000 0.446 264 I N 3.323 123.881 120.570 -0.019 0.000 2.406 264 I HA 0.520 4.689 4.170 -0.001 0.000 0.290 264 I C 0.865 177.017 176.117 0.058 0.000 0.999 264 I CA -0.617 60.701 61.300 0.030 0.000 1.124 264 I CB 1.454 39.480 38.000 0.044 0.000 1.289 264 I HN 0.675 nan 8.210 nan 0.000 0.441 265 G N 6.769 115.623 108.800 0.090 0.000 2.371 265 G HA2 0.649 4.608 3.960 -0.001 0.000 0.326 265 G HA3 0.649 4.608 3.960 -0.001 0.000 0.326 265 G C -0.613 174.363 174.900 0.126 0.000 1.127 265 G CA -0.332 44.832 45.100 0.107 0.000 0.885 265 G HN 0.353 nan 8.290 nan 0.000 0.477 266 I N 1.939 122.588 120.570 0.131 0.000 2.362 266 I HA 0.224 4.393 4.170 -0.001 0.000 0.289 266 I C -0.957 175.298 176.117 0.231 0.000 0.994 266 I CA -1.209 60.182 61.300 0.152 0.000 1.158 266 I CB 1.354 39.406 38.000 0.086 0.000 1.315 266 I HN 0.536 nan 8.210 nan 0.000 0.451 267 Y N 7.972 128.360 120.300 0.147 0.000 2.320 267 Y HA 0.568 5.117 4.550 -0.001 0.000 0.334 267 Y C -1.592 174.468 175.900 0.267 0.000 1.055 267 Y CA -0.954 57.250 58.100 0.174 0.000 1.143 267 Y CB 1.198 39.749 38.460 0.152 0.000 1.193 267 Y HN 0.391 nan 8.280 nan 0.000 0.477 268 F N 6.790 126.569 119.950 -0.285 0.000 2.831 268 F HA 0.491 5.018 4.527 -0.000 0.000 0.346 268 F C -1.753 173.828 175.800 -0.363 0.000 1.224 268 F CA -1.173 56.706 58.000 -0.201 0.000 1.048 268 F CB 1.161 40.127 39.000 -0.056 0.000 1.339 268 F HN 0.498 nan 8.300 nan 0.000 0.514 269 K N 7.724 127.729 120.400 -0.659 0.000 2.626 269 K HA 0.301 4.621 4.320 -0.001 0.000 0.223 269 K C -2.426 173.884 176.600 -0.483 0.000 0.992 269 K CA -1.650 54.291 56.287 -0.577 0.000 1.024 269 K CB 1.849 34.093 32.500 -0.426 0.000 1.225 269 K HN 0.189 nan 8.250 nan 0.000 0.498 270 P HA -0.164 nan 4.420 nan 0.000 0.225 270 P C 0.311 177.496 177.300 -0.191 0.000 1.148 270 P CA 1.085 63.935 63.100 -0.416 0.000 0.779 270 P CB 0.348 31.792 31.700 -0.427 0.000 0.780 271 E N -0.751 119.344 120.200 -0.175 0.000 2.153 271 E HA -0.133 4.217 4.350 -0.001 0.000 0.194 271 E C 1.581 178.148 176.600 -0.054 0.000 0.988 271 E CA 0.974 57.318 56.400 -0.094 0.000 0.811 271 E CB -0.934 28.716 29.700 -0.084 0.000 0.746 271 E HN 0.173 nan 8.360 nan 0.000 0.466 272 L N -1.132 120.062 121.223 -0.047 0.000 2.316 272 L HA 0.373 4.713 4.340 -0.001 0.000 0.207 272 L C 0.484 177.373 176.870 0.031 0.000 1.070 272 L CA 0.821 55.667 54.840 0.011 0.000 0.820 272 L CB -0.051 42.047 42.059 0.065 0.000 0.992 272 L HN 0.203 nan 8.230 nan 0.000 0.466 273 M N -0.630 118.986 119.600 0.026 0.000 2.325 273 M HA 0.277 4.757 4.480 -0.001 0.000 0.285 273 M C -2.185 174.159 176.300 0.073 0.000 1.119 273 M CA -1.150 54.194 55.300 0.072 0.000 0.959 273 M CB 2.309 34.998 32.600 0.147 0.000 1.737 273 M HN -0.259 nan 8.290 nan 0.000 0.486 274 P HA 0.117 nan 4.420 nan 0.000 0.222 274 P C -0.062 177.412 177.300 0.290 0.000 1.153 274 P CA 1.024 64.211 63.100 0.144 0.000 0.798 274 P CB 0.281 32.046 31.700 0.107 0.000 0.796 275 I N 1.212 121.939 120.570 0.260 0.000 2.460 275 I HA 0.329 4.498 4.170 -0.001 0.000 0.298 275 I C -2.288 174.040 176.117 0.350 0.000 0.989 275 I CA -3.120 58.339 61.300 0.266 0.000 1.173 275 I CB 1.554 39.651 38.000 0.162 0.000 1.338 275 I HN -0.231 nan 8.210 nan 0.000 0.456 276 P HA 0.270 nan 4.420 nan 0.000 0.274 276 P C -0.993 176.460 177.300 0.255 0.000 1.256 276 P CA -0.537 62.755 63.100 0.320 0.000 0.795 276 P CB 0.788 32.509 31.700 0.034 0.000 1.038 277 M N 0.630 120.411 119.600 0.302 0.000 2.572 277 M HA 0.408 4.888 4.480 -0.001 0.000 0.299 277 M C -1.224 175.198 176.300 0.204 0.000 1.205 277 M CA -1.071 54.366 55.300 0.228 0.000 0.876 277 M CB 1.565 34.281 32.600 0.194 0.000 1.728 277 M HN -0.002 nan 8.290 nan 0.000 0.458 278 I N 3.715 124.381 120.570 0.159 0.000 2.329 278 I HA 0.098 4.267 4.170 -0.001 0.000 0.295 278 I C 1.146 177.352 176.117 0.149 0.000 1.109 278 I CA 0.357 61.737 61.300 0.133 0.000 1.297 278 I CB 0.069 38.133 38.000 0.107 0.000 1.433 278 I HN 0.886 nan 8.210 nan 0.000 0.509 279 S N 5.048 120.858 115.700 0.183 0.000 2.439 279 S HA 0.134 4.603 4.470 -0.001 0.000 0.224 279 S C 0.691 175.371 174.600 0.133 0.000 1.029 279 S CA -0.045 58.288 58.200 0.222 0.000 0.946 279 S CB 0.256 63.617 63.200 0.267 0.000 0.797 279 S HN 0.347 nan 8.310 nan 0.000 0.504 280 V N 0.940 120.913 119.914 0.099 0.000 2.760 280 V HA 0.577 4.697 4.120 -0.001 0.000 0.309 280 V C -1.748 174.427 176.094 0.135 0.000 1.077 280 V CA -0.888 61.460 62.300 0.081 0.000 0.910 280 V CB 1.775 33.655 31.823 0.095 0.000 1.008 280 V HN 0.448 nan 8.190 nan 0.000 0.424 281 Y N 3.338 123.610 120.300 -0.047 0.000 2.301 281 Y HA 0.645 5.195 4.550 -0.001 0.000 0.325 281 Y C -0.639 175.282 175.900 0.035 0.000 1.103 281 Y CA -0.198 57.906 58.100 0.006 0.000 1.182 281 Y CB 1.184 39.621 38.460 -0.038 0.000 1.139 281 Y HN 0.667 nan 8.280 nan 0.000 0.443 282 E N 2.909 123.054 120.200 -0.091 0.000 2.392 282 E HA 0.431 4.781 4.350 -0.001 0.000 0.279 282 E C -1.062 175.461 176.600 -0.129 0.000 0.964 282 E CA -0.642 55.733 56.400 -0.041 0.000 0.777 282 E CB 2.293 31.989 29.700 -0.007 0.000 1.249 282 E HN 0.586 nan 8.360 nan 0.000 0.449 283 T N -1.170 113.335 114.554 -0.081 0.000 2.907 283 T HA 0.540 4.889 4.350 -0.001 0.000 0.290 283 T C 0.598 175.271 174.700 -0.045 0.000 1.066 283 T CA -0.374 61.648 62.100 -0.131 0.000 1.012 283 T CB 1.542 70.306 68.868 -0.172 0.000 1.184 283 T HN 0.434 nan 8.240 nan 0.000 0.522 284 N N 0.525 119.220 118.700 -0.008 0.000 1.156 284 N HA -0.243 4.497 4.740 -0.001 0.000 0.125 284 N C 1.348 176.872 175.510 0.023 0.000 0.726 284 N CA 1.450 54.544 53.050 0.073 0.000 0.887 284 N CB -1.125 37.385 38.487 0.038 0.000 1.163 284 N HN 0.781 nan 8.380 nan 0.000 0.564 285 Q N 1.181 120.986 119.800 0.009 0.000 2.096 285 Q HA -0.046 4.293 4.340 -0.001 0.000 0.204 285 Q C 2.228 178.209 176.000 -0.031 0.000 0.982 285 Q CA 1.711 57.501 55.803 -0.022 0.000 0.850 285 Q CB -0.325 28.408 28.738 -0.008 0.000 0.901 285 Q HN 0.449 nan 8.270 nan 0.000 0.422 286 R N 0.008 120.498 120.500 -0.017 0.000 2.115 286 R HA -0.016 4.324 4.340 -0.001 0.000 0.230 286 R C 2.266 178.551 176.300 -0.025 0.000 1.111 286 R CA 0.977 57.068 56.100 -0.015 0.000 0.976 286 R CB -0.276 30.023 30.300 -0.001 0.000 0.870 286 R HN 0.243 nan 8.270 nan 0.000 0.445 287 A N 1.119 123.916 122.820 -0.038 0.000 1.877 287 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 287 A C 2.105 179.646 177.584 -0.072 0.000 1.186 287 A CA 1.167 53.173 52.037 -0.050 0.000 0.620 287 A CB -0.577 18.395 19.000 -0.047 0.000 0.822 287 A HN 0.193 nan 8.150 nan 0.000 0.443 288 L N -0.818 120.329 121.223 -0.127 0.000 2.079 288 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 288 L C 3.042 179.873 176.870 -0.064 0.000 1.081 288 L CA 1.149 55.897 54.840 -0.154 0.000 0.752 288 L CB -0.514 41.417 42.059 -0.214 0.000 0.896 288 L HN 0.459 nan 8.230 nan 0.000 0.433 289 A N -0.647 122.153 122.820 -0.034 0.000 1.968 289 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 289 A C 2.330 179.944 177.584 0.050 0.000 1.169 289 A CA 1.191 53.233 52.037 0.008 0.000 0.638 289 A CB -0.596 18.405 19.000 0.001 0.000 0.812 289 A HN 0.174 nan 8.150 nan 0.000 0.446 290 V N 0.098 120.032 119.914 0.033 0.000 2.295 290 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 290 V C 2.701 178.849 176.094 0.089 0.000 1.049 290 V CA 2.139 64.481 62.300 0.070 0.000 1.024 290 V CB -0.753 31.093 31.823 0.038 0.000 0.648 290 V HN 0.525 nan 8.190 nan 0.000 0.447 291 R N -0.079 120.444 120.500 0.037 0.000 2.083 291 R HA -0.191 4.148 4.340 -0.001 0.000 0.237 291 R C 2.355 178.675 176.300 0.033 0.000 1.137 291 R CA 1.865 57.979 56.100 0.024 0.000 0.951 291 R CB -0.681 29.610 30.300 -0.015 0.000 0.851 291 R HN 0.526 nan 8.270 nan 0.000 0.434 292 A N -0.458 122.383 122.820 0.035 0.000 1.933 292 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 292 A C 2.032 179.651 177.584 0.058 0.000 1.175 292 A CA 1.269 53.326 52.037 0.034 0.000 0.628 292 A CB -0.716 18.303 19.000 0.033 0.000 0.814 292 A HN 0.518 nan 8.150 nan 0.000 0.444 293 Y N 0.309 120.607 120.300 -0.003 0.000 2.220 293 Y HA 0.033 4.583 4.550 -0.001 0.000 0.291 293 Y C 2.665 178.572 175.900 0.013 0.000 1.129 293 Y CA 1.017 59.121 58.100 0.006 0.000 1.161 293 Y CB -0.398 38.068 38.460 0.011 0.000 0.997 293 Y HN 0.308 nan 8.280 nan 0.000 0.522 294 A N 0.181 123.044 122.820 0.072 0.000 1.908 294 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 294 A C 2.047 179.596 177.584 -0.057 0.000 1.181 294 A CA 2.055 54.100 52.037 0.013 0.000 0.627 294 A CB -0.730 18.308 19.000 0.064 0.000 0.818 294 A HN 0.620 nan 8.150 nan 0.000 0.445 295 E N -0.564 119.609 120.200 -0.045 0.000 2.031 295 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 295 E C 2.131 178.676 176.600 -0.093 0.000 0.994 295 E CA 1.437 57.807 56.400 -0.050 0.000 0.800 295 E CB -0.150 29.533 29.700 -0.028 0.000 0.752 295 E HN 0.629 nan 8.360 nan 0.000 0.447 296 K N 0.510 120.824 120.400 -0.144 0.000 2.113 296 K HA -0.148 4.171 4.320 -0.001 0.000 0.208 296 K C 1.737 178.202 176.600 -0.226 0.000 1.047 296 K CA 1.144 57.319 56.287 -0.188 0.000 0.928 296 K CB 0.059 32.407 32.500 -0.253 0.000 0.716 296 K HN 0.031 nan 8.250 nan 0.000 0.446 297 V N -0.301 119.433 119.914 -0.300 0.000 3.621 297 V HA 0.152 4.272 4.120 -0.001 0.000 0.285 297 V C 0.613 176.633 176.094 -0.122 0.000 1.346 297 V CA 0.828 62.970 62.300 -0.262 0.000 1.104 297 V CB 0.593 32.154 31.823 -0.435 0.000 0.913 297 V HN 0.671 nan 8.190 nan 0.000 0.432 298 G N 0.382 109.127 108.800 -0.092 0.000 2.132 298 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.228 298 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.228 298 G C 0.041 174.929 174.900 -0.020 0.000 1.000 298 G CA 0.172 45.244 45.100 -0.046 0.000 0.693 298 G HN 0.422 nan 8.290 nan 0.000 0.515 299 V N 2.391 122.299 119.914 -0.011 0.000 2.370 299 V HA 0.465 4.584 4.120 -0.001 0.000 0.279 299 V C -1.336 174.776 176.094 0.030 0.000 1.029 299 V CA -1.577 60.736 62.300 0.022 0.000 0.870 299 V CB 1.531 33.384 31.823 0.050 0.000 0.984 299 V HN 0.216 nan 8.190 nan 0.000 0.451 300 P HA 0.129 nan 4.420 nan 0.000 0.266 300 P C -0.752 176.583 177.300 0.059 0.000 1.195 300 P CA 0.088 63.218 63.100 0.050 0.000 0.768 300 P CB 0.644 32.383 31.700 0.065 0.000 0.838 301 V N 4.935 124.882 119.914 0.055 0.000 2.409 301 V HA 0.368 4.487 4.120 -0.001 0.000 0.291 301 V C 0.401 176.527 176.094 0.054 0.000 1.020 301 V CA -0.443 61.885 62.300 0.048 0.000 0.848 301 V CB 1.276 33.117 31.823 0.032 0.000 0.990 301 V HN 0.382 nan 8.190 nan 0.000 0.430 302 I N 5.127 125.725 120.570 0.047 0.000 2.355 302 I HA 0.349 4.518 4.170 -0.001 0.000 0.288 302 I C -0.339 175.778 176.117 -0.001 0.000 0.999 302 I CA -0.751 60.568 61.300 0.032 0.000 1.163 302 I CB 1.982 40.001 38.000 0.032 0.000 1.316 302 I HN 0.290 nan 8.210 nan 0.000 0.454 303 V N 5.195 125.103 119.914 -0.010 0.000 2.322 303 V HA 0.177 4.297 4.120 -0.001 0.000 0.258 303 V C -0.168 175.902 176.094 -0.040 0.000 1.074 303 V CA -0.068 62.221 62.300 -0.018 0.000 0.909 303 V CB 0.414 32.232 31.823 -0.009 0.000 1.090 303 V HN 0.633 nan 8.190 nan 0.000 0.486 304 D N 4.264 124.638 120.400 -0.044 0.000 2.420 304 D HA 0.363 5.003 4.640 -0.001 0.000 0.255 304 D C 0.877 177.151 176.300 -0.045 0.000 1.185 304 D CA -0.396 53.569 54.000 -0.059 0.000 0.904 304 D CB 1.274 42.028 40.800 -0.077 0.000 1.102 304 D HN 0.327 nan 8.370 nan 0.000 0.534 305 I N 2.267 122.812 120.570 -0.042 0.000 2.142 305 I HA -0.267 3.902 4.170 -0.001 0.000 0.240 305 I C 2.297 178.396 176.117 -0.030 0.000 1.078 305 I CA 0.958 62.236 61.300 -0.038 0.000 1.343 305 I CB 0.101 38.078 38.000 -0.038 0.000 1.046 305 I HN 0.261 nan 8.210 nan 0.000 0.405 306 K N 0.226 120.608 120.400 -0.029 0.000 2.057 306 K HA -0.213 4.106 4.320 -0.001 0.000 0.207 306 K C 2.071 178.666 176.600 -0.008 0.000 1.049 306 K CA 1.308 57.585 56.287 -0.017 0.000 0.931 306 K CB -0.256 32.232 32.500 -0.021 0.000 0.714 306 K HN 0.114 nan 8.250 nan 0.000 0.440 307 L N 0.955 122.165 121.223 -0.020 0.000 2.056 307 L HA -0.098 4.242 4.340 -0.001 0.000 0.207 307 L C 2.169 179.040 176.870 0.002 0.000 1.078 307 L CA 1.753 56.584 54.840 -0.015 0.000 0.749 307 L CB -0.715 41.322 42.059 -0.036 0.000 0.901 307 L HN 0.123 nan 8.230 nan 0.000 0.433 308 A N -0.483 122.334 122.820 -0.006 0.000 1.883 308 A HA -0.293 4.027 4.320 -0.001 0.000 0.217 308 A C 2.519 180.129 177.584 0.043 0.000 1.186 308 A CA 2.114 54.151 52.037 0.001 0.000 0.624 308 A CB -0.645 18.335 19.000 -0.033 0.000 0.822 308 A HN 0.465 nan 8.150 nan 0.000 0.444 309 R N -0.110 120.409 120.500 0.033 0.000 2.092 309 R HA -0.115 4.225 4.340 -0.001 0.000 0.231 309 R C 2.606 178.994 176.300 0.146 0.000 1.119 309 R CA 1.845 57.990 56.100 0.075 0.000 0.970 309 R CB -0.191 30.128 30.300 0.032 0.000 0.864 309 R HN 0.734 nan 8.270 nan 0.000 0.440 310 S N -0.318 115.442 115.700 0.100 0.000 2.406 310 S HA -0.011 4.459 4.470 -0.001 0.000 0.224 310 S C 1.997 176.684 174.600 0.146 0.000 1.030 310 S CA 0.383 58.647 58.200 0.108 0.000 0.958 310 S CB -0.303 62.938 63.200 0.068 0.000 0.811 310 S HN 0.231 nan 8.310 nan 0.000 0.489 311 L N 0.096 121.393 121.223 0.123 0.000 2.042 311 L HA -0.030 4.310 4.340 -0.001 0.000 0.210 311 L C 2.498 179.524 176.870 0.260 0.000 1.076 311 L CA 1.727 56.646 54.840 0.131 0.000 0.749 311 L CB -0.690 41.378 42.059 0.015 0.000 0.893 311 L HN 0.294 nan 8.230 nan 0.000 0.432 312 F N 0.896 120.905 119.950 0.098 0.000 2.126 312 F HA -0.265 4.261 4.527 -0.001 0.000 0.299 312 F C 2.589 178.510 175.800 0.201 0.000 1.096 312 F CA 1.763 59.830 58.000 0.111 0.000 1.255 312 F CB -0.188 38.782 39.000 -0.049 0.000 0.997 312 F HN -0.102 nan 8.300 nan 0.000 0.479 313 K N -0.491 119.962 120.400 0.089 0.000 2.076 313 K HA -0.110 4.210 4.320 -0.001 0.000 0.204 313 K C 2.035 178.620 176.600 -0.025 0.000 1.051 313 K CA 1.797 58.075 56.287 -0.016 0.000 0.949 313 K CB -0.298 32.250 32.500 0.081 0.000 0.726 313 K HN 0.466 nan 8.250 nan 0.000 0.443 314 T N -1.917 112.683 114.554 0.077 0.000 2.976 314 T HA 0.019 4.368 4.350 -0.001 0.000 0.257 314 T C 0.713 175.371 174.700 -0.070 0.000 1.051 314 T CA 0.380 62.501 62.100 0.034 0.000 1.141 314 T CB -0.198 68.744 68.868 0.124 0.000 0.881 314 T HN 0.122 nan 8.240 nan 0.000 0.461 315 H N 0.158 119.216 119.070 -0.020 0.000 2.630 315 H HA 0.850 5.405 4.556 -0.001 0.000 0.343 315 H C 0.022 175.236 175.328 -0.191 0.000 1.232 315 H CA -0.849 55.170 56.048 -0.049 0.000 1.294 315 H CB 0.946 30.722 29.762 0.024 0.000 1.746 315 H HN -0.032 nan 8.280 nan 0.000 0.593 316 R N 0.181 120.563 120.500 -0.197 0.000 2.836 316 R HA 0.351 4.691 4.340 -0.001 0.000 0.269 316 R C -0.493 175.522 176.300 -0.476 0.000 1.010 316 R CA -1.179 54.544 56.100 -0.629 0.000 0.930 316 R CB 1.482 31.523 30.300 -0.432 0.000 1.218 316 R HN 0.621 nan 8.270 nan 0.000 0.473 317 R N 1.242 121.335 120.500 -0.679 0.000 2.523 317 R HA -0.122 4.217 4.340 -0.001 0.000 0.281 317 R C -0.351 175.730 176.300 -0.366 0.000 0.969 317 R CA 0.987 56.761 56.100 -0.542 0.000 1.093 317 R CB -0.015 29.875 30.300 -0.683 0.000 0.917 317 R HN 0.600 nan 8.270 nan 0.000 0.408 318 Y N -0.549 119.738 120.300 -0.022 0.000 4.879 318 Y HA -0.282 4.268 4.550 -0.000 0.000 0.247 318 Y C -0.220 175.674 175.900 -0.011 0.000 0.985 318 Y CA 0.540 58.626 58.100 -0.024 0.000 2.000 318 Y CB -2.215 36.219 38.460 -0.043 0.000 1.519 318 Y HN 0.685 nan 8.280 nan 0.000 0.613 319 D N 0.838 121.306 120.400 0.112 0.000 2.362 319 D HA 0.359 4.999 4.640 -0.001 0.000 0.242 319 D C 0.549 176.944 176.300 0.157 0.000 1.132 319 D CA -0.329 53.740 54.000 0.115 0.000 0.907 319 D CB 0.756 41.636 40.800 0.133 0.000 1.195 319 D HN -0.074 nan 8.370 nan 0.000 0.429 320 L N 1.225 122.529 121.223 0.135 0.000 2.439 320 L HA 0.055 4.395 4.340 -0.001 0.000 0.269 320 L C 0.145 177.151 176.870 0.227 0.000 1.179 320 L CA -0.157 54.775 54.840 0.153 0.000 0.828 320 L CB 0.599 42.726 42.059 0.113 0.000 1.106 320 L HN 0.131 nan 8.230 nan 0.000 0.467 321 V N 2.921 122.953 119.914 0.197 0.000 2.493 321 V HA 0.104 4.223 4.120 -0.001 0.000 0.292 321 V C 0.747 177.003 176.094 0.270 0.000 1.016 321 V CA -0.247 62.190 62.300 0.228 0.000 1.097 321 V CB 0.302 32.144 31.823 0.031 0.000 0.947 321 V HN 0.991 nan 8.190 nan 0.000 0.479 322 S N 5.368 121.327 115.700 0.431 0.000 2.645 322 S HA 0.389 4.859 4.470 -0.001 0.000 0.266 322 S C 0.837 175.508 174.600 0.117 0.000 1.258 322 S CA -0.791 57.502 58.200 0.156 0.000 0.990 322 S CB 0.991 64.196 63.200 0.009 0.000 0.967 322 S HN 0.329 nan 8.310 nan 0.000 0.556 323 L N 0.927 122.187 121.223 0.062 0.000 2.191 323 L HA 0.009 4.349 4.340 -0.001 0.000 0.212 323 L C 2.648 179.545 176.870 0.045 0.000 1.103 323 L CA 1.698 56.565 54.840 0.045 0.000 0.769 323 L CB -1.612 40.465 42.059 0.029 0.000 0.908 323 L HN 0.963 nan 8.230 nan 0.000 0.438 324 E N 0.038 120.269 120.200 0.051 0.000 2.070 324 E HA -0.280 4.069 4.350 -0.001 0.000 0.197 324 E C 1.540 178.176 176.600 0.059 0.000 1.004 324 E CA 1.817 58.248 56.400 0.051 0.000 0.805 324 E CB 0.124 29.859 29.700 0.059 0.000 0.744 324 E HN 0.498 nan 8.360 nan 0.000 0.451 325 E N -0.843 119.411 120.200 0.090 0.000 2.498 325 E HA 0.057 4.407 4.350 -0.001 0.000 0.203 325 E C 1.323 177.932 176.600 0.015 0.000 1.013 325 E CA -0.219 56.214 56.400 0.055 0.000 0.927 325 E CB 0.281 30.020 29.700 0.065 0.000 1.012 325 E HN 0.215 nan 8.360 nan 0.000 0.482 326 I N 1.420 122.007 120.570 0.027 0.000 2.208 326 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 326 I C 1.221 177.323 176.117 -0.026 0.000 1.097 326 I CA 1.721 63.021 61.300 -0.001 0.000 1.363 326 I CB 0.015 38.026 38.000 0.019 0.000 1.051 326 I HN 0.054 nan 8.210 nan 0.000 0.413 327 D N 0.034 120.428 120.400 -0.011 0.000 2.144 327 D HA -0.222 4.418 4.640 -0.001 0.000 0.200 327 D C 2.062 178.346 176.300 -0.026 0.000 0.978 327 D CA 1.302 55.292 54.000 -0.016 0.000 0.833 327 D CB -0.193 40.604 40.800 -0.004 0.000 0.961 327 D HN 0.561 nan 8.370 nan 0.000 0.470 328 E N 0.502 120.686 120.200 -0.026 0.000 2.047 328 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 328 E C 2.146 178.715 176.600 -0.051 0.000 0.987 328 E CA 0.654 57.032 56.400 -0.036 0.000 0.799 328 E CB 0.207 29.888 29.700 -0.032 0.000 0.752 328 E HN -0.039 nan 8.360 nan 0.000 0.449 329 V N 1.004 120.880 119.914 -0.063 0.000 2.287 329 V HA -0.265 3.855 4.120 -0.001 0.000 0.248 329 V C 2.371 178.396 176.094 -0.115 0.000 1.053 329 V CA 1.260 63.507 62.300 -0.088 0.000 1.027 329 V CB -0.467 31.290 31.823 -0.109 0.000 0.646 329 V HN 0.309 nan 8.190 nan 0.000 0.447 330 L N -0.271 120.874 121.223 -0.130 0.000 2.042 330 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 330 L C 2.567 179.403 176.870 -0.057 0.000 1.076 330 L CA 1.851 56.604 54.840 -0.145 0.000 0.749 330 L CB -1.047 40.946 42.059 -0.110 0.000 0.893 330 L HN 0.244 nan 8.230 nan 0.000 0.432 331 R N -1.135 119.350 120.500 -0.024 0.000 2.091 331 R HA -0.180 4.160 4.340 -0.001 0.000 0.238 331 R C 2.320 178.660 176.300 0.067 0.000 1.136 331 R CA 1.280 57.393 56.100 0.021 0.000 0.959 331 R CB -0.474 29.826 30.300 0.000 0.000 0.856 331 R HN 0.319 nan 8.270 nan 0.000 0.437 332 L N 0.393 121.632 121.223 0.027 0.000 2.046 332 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 332 L C 1.974 178.950 176.870 0.176 0.000 1.077 332 L CA 0.993 55.883 54.840 0.082 0.000 0.747 332 L CB -0.146 41.921 42.059 0.013 0.000 0.896 332 L HN 0.218 nan 8.230 nan 0.000 0.432 333 L N -1.060 120.199 121.223 0.060 0.000 2.056 333 L HA -0.163 4.177 4.340 -0.001 0.000 0.207 333 L C 2.460 179.390 176.870 0.100 0.000 1.078 333 L CA 1.361 56.230 54.840 0.050 0.000 0.749 333 L CB -1.125 40.861 42.059 -0.122 0.000 0.901 333 L HN 0.036 nan 8.230 nan 0.000 0.433 334 V N -1.710 118.261 119.914 0.095 0.000 2.343 334 V HA -0.306 3.813 4.120 -0.001 0.000 0.247 334 V C 2.205 178.372 176.094 0.121 0.000 1.051 334 V CA 1.663 64.023 62.300 0.099 0.000 1.036 334 V CB -0.684 31.191 31.823 0.086 0.000 0.654 334 V HN 0.633 nan 8.190 nan 0.000 0.451 335 W N 0.365 121.663 121.300 -0.003 0.000 2.335 335 W HA -0.236 4.425 4.660 0.000 0.000 0.311 335 W C 2.156 178.678 176.519 0.003 0.000 1.213 335 W CA 1.905 59.249 57.345 -0.001 0.000 1.274 335 W CB -0.375 29.081 29.460 -0.007 0.000 1.148 335 W HN 0.220 nan 8.180 nan 0.000 0.498 336 L N 1.191 122.474 121.223 0.100 0.000 2.083 336 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 336 L C 2.324 179.086 176.870 -0.179 0.000 1.083 336 L CA 2.478 57.252 54.840 -0.109 0.000 0.752 336 L CB -1.133 40.992 42.059 0.111 0.000 0.899 336 L HN 0.179 nan 8.230 nan 0.000 0.433 337 E N -0.696 119.456 120.200 -0.081 0.000 2.047 337 E HA -0.241 4.109 4.350 -0.001 0.000 0.191 337 E C 2.029 178.553 176.600 -0.126 0.000 0.987 337 E CA 1.239 57.598 56.400 -0.068 0.000 0.799 337 E CB -0.006 29.694 29.700 0.000 0.000 0.752 337 E HN 0.572 nan 8.360 nan 0.000 0.449 338 E N -0.269 119.836 120.200 -0.159 0.000 2.070 338 E HA -0.212 4.138 4.350 -0.001 0.000 0.197 338 E C 2.074 178.518 176.600 -0.261 0.000 1.004 338 E CA 1.522 57.812 56.400 -0.183 0.000 0.805 338 E CB 0.044 29.640 29.700 -0.174 0.000 0.744 338 E HN 0.101 nan 8.360 nan 0.000 0.451 339 V N 0.976 120.623 119.914 -0.445 0.000 2.358 339 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 339 V C 2.006 177.938 176.094 -0.271 0.000 1.047 339 V CA 1.893 63.910 62.300 -0.471 0.000 1.035 339 V CB -0.394 30.928 31.823 -0.835 0.000 0.658 339 V HN 0.260 nan 8.190 nan 0.000 0.452 340 E N 0.113 120.179 120.200 -0.222 0.000 2.085 340 E HA -0.234 4.116 4.350 -0.001 0.000 0.194 340 E C 2.125 178.663 176.600 -0.104 0.000 0.994 340 E CA 1.426 57.747 56.400 -0.133 0.000 0.801 340 E CB -0.215 29.427 29.700 -0.096 0.000 0.743 340 E HN 0.534 nan 8.360 nan 0.000 0.453 341 N N 0.526 119.164 118.700 -0.104 0.000 2.166 341 N HA -0.134 4.606 4.740 -0.001 0.000 0.186 341 N C 1.644 177.110 175.510 -0.073 0.000 1.019 341 N CA 1.199 54.203 53.050 -0.077 0.000 0.856 341 N CB -0.309 38.137 38.487 -0.068 0.000 0.993 341 N HN 0.139 nan 8.380 nan 0.000 0.426 342 A N 0.207 122.971 122.820 -0.093 0.000 1.972 342 A HA -0.010 4.309 4.320 -0.001 0.000 0.219 342 A C 2.148 179.694 177.584 -0.064 0.000 1.169 342 A CA 1.823 53.813 52.037 -0.078 0.000 0.635 342 A CB -0.823 18.119 19.000 -0.096 0.000 0.810 342 A HN 0.358 nan 8.150 nan 0.000 0.446 343 G N -1.555 107.202 108.800 -0.072 0.000 3.042 343 G HA2 0.096 4.056 3.960 -0.001 0.000 0.212 343 G HA3 0.096 4.056 3.960 -0.001 0.000 0.212 343 G C 1.291 176.164 174.900 -0.045 0.000 1.166 343 G CA 0.661 45.728 45.100 -0.056 0.000 0.767 343 G HN 0.515 nan 8.290 nan 0.000 0.546 344 K N 0.802 121.174 120.400 -0.046 0.000 2.361 344 K HA 0.052 4.371 4.320 -0.001 0.000 0.196 344 K C 1.775 178.357 176.600 -0.030 0.000 1.039 344 K CA 1.229 57.493 56.287 -0.038 0.000 1.001 344 K CB 0.254 32.730 32.500 -0.040 0.000 0.795 344 K HN 0.412 nan 8.250 nan 0.000 0.495 345 D N -1.445 118.937 120.400 -0.030 0.000 2.338 345 D HA -0.014 4.625 4.640 -0.001 0.000 0.208 345 D C 0.560 176.848 176.300 -0.021 0.000 0.997 345 D CA -0.221 53.765 54.000 -0.024 0.000 0.880 345 D CB 0.186 40.971 40.800 -0.024 0.000 0.980 345 D HN -0.175 nan 8.370 nan 0.000 0.509 346 V N 0.000 119.900 119.914 -0.023 0.000 2.409 346 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 346 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 346 V CB 0.000 31.810 31.823 -0.021 0.000 1.184 346 V HN 0.000 nan 8.190 nan 0.000 0.556