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_E DATA FIRST_RESID 253 DATA SEQUENCE STNLPRNPSM ADYEARIFTF GTWIYSVNKE QLARAGFYAL GEGDKVKCFH DATA SEQUENCE CGGGLTDWKP SEDPWEQHAK WYPGCKYLLE QKGQEYINNI HLTHS 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 0.000 174.624 174.600 0.041 0.000 1.055 253 S CA 0.000 58.219 58.200 0.031 0.000 1.107 253 S CB 0.000 63.215 63.200 0.026 0.000 0.593 254 T N 2.755 117.335 114.554 0.044 0.000 2.792 254 T HA 0.605 4.954 4.350 -0.001 0.000 0.280 254 T C -0.910 173.832 174.700 0.071 0.000 0.990 254 T CA -0.428 61.709 62.100 0.061 0.000 0.960 254 T CB 1.249 70.150 68.868 0.055 0.000 0.939 254 T HN 0.461 nan 8.240 nan 0.000 0.439 255 N N 1.848 120.615 118.700 0.112 0.000 2.524 255 N HA 0.565 5.305 4.740 -0.001 0.000 0.283 255 N C -0.908 174.676 175.510 0.123 0.000 1.142 255 N CA -0.483 52.626 53.050 0.099 0.000 0.984 255 N CB 0.803 39.385 38.487 0.158 0.000 1.155 255 N HN 0.435 nan 8.380 nan 0.000 0.467 256 L N 2.591 123.800 121.223 -0.024 0.000 2.346 256 L HA 0.530 4.870 4.340 -0.001 0.000 0.274 256 L C -2.117 174.580 176.870 -0.289 0.000 1.007 256 L CA -2.084 52.736 54.840 -0.034 0.000 0.818 256 L CB 1.763 43.823 42.059 0.002 0.000 1.284 256 L HN 0.337 nan 8.230 nan 0.000 0.424 257 P HA -0.054 nan 4.420 nan 0.000 0.263 257 P C 0.117 177.266 177.300 -0.252 0.000 1.168 257 P CA 0.294 63.173 63.100 -0.367 0.000 0.759 257 P CB 0.509 32.248 31.700 0.066 0.000 0.782 258 R N 2.132 122.470 120.500 -0.271 0.000 2.189 258 R HA -0.052 4.288 4.340 -0.001 0.000 0.218 258 R C 0.241 176.500 176.300 -0.069 0.000 1.074 258 R CA 0.831 56.846 56.100 -0.142 0.000 0.991 258 R CB 0.054 30.282 30.300 -0.120 0.000 0.883 258 R HN 0.410 nan 8.270 nan 0.000 0.457 259 N N -0.055 118.617 118.700 -0.046 0.000 2.664 259 N HA 0.166 4.905 4.740 -0.001 0.000 0.257 259 N C -2.386 173.122 175.510 -0.003 0.000 1.108 259 N CA -2.032 50.994 53.050 -0.040 0.000 0.822 259 N CB 1.858 40.301 38.487 -0.074 0.000 1.199 259 N HN -0.138 nan 8.380 nan 0.000 0.529 260 P HA 0.059 nan 4.420 nan 0.000 0.245 260 P C 0.381 177.647 177.300 -0.056 0.000 1.212 260 P CA 0.426 63.539 63.100 0.021 0.000 0.774 260 P CB 0.081 31.786 31.700 0.008 0.000 0.999 261 S N -2.202 113.427 115.700 -0.117 0.000 2.575 261 S HA 0.174 4.644 4.470 -0.001 0.000 0.215 261 S C 1.265 175.707 174.600 -0.263 0.000 0.966 261 S CA 0.059 58.154 58.200 -0.174 0.000 0.911 261 S CB -0.426 62.671 63.200 -0.173 0.000 0.780 261 S HN -0.087 nan 8.310 nan 0.000 0.514 262 M N 1.308 120.722 119.600 -0.311 0.000 2.685 262 M HA 0.493 4.972 4.480 -0.001 0.000 0.355 262 M C 1.263 177.183 176.300 -0.634 0.000 1.197 262 M CA -0.453 54.577 55.300 -0.450 0.000 0.947 262 M CB -0.293 31.910 32.600 -0.662 0.000 1.346 262 M HN 0.458 nan 8.290 nan 0.000 0.516 263 A N -0.273 122.235 122.820 -0.520 0.000 2.169 263 A HA 0.037 4.356 4.320 -0.001 0.000 0.212 263 A C 0.354 177.601 177.584 -0.561 0.000 1.153 263 A CA 0.694 52.293 52.037 -0.730 0.000 0.756 263 A CB -0.041 18.838 19.000 -0.201 0.000 0.813 263 A HN 0.320 nan 8.150 nan 0.000 0.471 264 D N -1.324 118.863 120.400 -0.356 0.000 2.303 264 D HA 0.246 4.886 4.640 -0.001 0.000 0.236 264 D C 0.456 176.685 176.300 -0.119 0.000 1.068 264 D CA -0.524 53.372 54.000 -0.174 0.000 0.830 264 D CB 0.867 41.616 40.800 -0.084 0.000 1.109 264 D HN 0.287 nan 8.370 nan 0.000 0.496 265 Y N 2.671 122.869 120.300 -0.171 0.000 2.108 265 Y HA -0.422 4.127 4.550 -0.001 0.000 0.274 265 Y C 2.128 177.996 175.900 -0.053 0.000 1.229 265 Y CA 2.328 60.369 58.100 -0.099 0.000 1.129 265 Y CB 0.287 38.728 38.460 -0.032 0.000 0.946 265 Y HN 0.414 nan 8.280 nan 0.000 0.509 266 E N 0.130 120.487 120.200 0.261 0.000 2.049 266 E HA -0.250 4.099 4.350 -0.001 0.000 0.198 266 E C 2.250 178.945 176.600 0.159 0.000 1.007 266 E CA 1.675 58.201 56.400 0.211 0.000 0.809 266 E CB -0.629 29.170 29.700 0.165 0.000 0.749 266 E HN 0.551 nan 8.360 nan 0.000 0.450 267 A N 0.329 123.193 122.820 0.073 0.000 2.125 267 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 267 A C 1.984 179.535 177.584 -0.056 0.000 1.156 267 A CA 1.348 53.393 52.037 0.014 0.000 0.671 267 A CB -0.338 18.559 19.000 -0.171 0.000 0.794 267 A HN 0.128 nan 8.150 nan 0.000 0.459 268 R N -0.364 120.049 120.500 -0.146 0.000 2.052 268 R HA -0.010 4.329 4.340 -0.001 0.000 0.224 268 R C 2.016 178.173 176.300 -0.239 0.000 1.149 268 R CA 1.427 57.383 56.100 -0.241 0.000 0.962 268 R CB -0.732 29.385 30.300 -0.304 0.000 0.856 268 R HN 0.664 nan 8.270 nan 0.000 0.433 269 I N -0.975 119.485 120.570 -0.183 0.000 2.623 269 I HA -0.229 3.941 4.170 -0.001 0.000 0.261 269 I C 2.010 178.123 176.117 -0.007 0.000 1.204 269 I CA 1.353 62.620 61.300 -0.054 0.000 1.444 269 I CB -0.629 37.349 38.000 -0.036 0.000 1.094 269 I HN -0.034 nan 8.210 nan 0.000 0.451 270 F N 2.352 122.228 119.950 -0.124 0.000 2.120 270 F HA -0.293 4.233 4.527 -0.001 0.000 0.300 270 F C 2.785 178.532 175.800 -0.088 0.000 1.095 270 F CA 2.377 60.326 58.000 -0.085 0.000 1.249 270 F CB -0.207 38.733 39.000 -0.100 0.000 0.995 270 F HN 0.300 nan 8.300 nan 0.000 0.480 271 T N -3.248 111.326 114.554 0.034 0.000 3.129 271 T HA -0.016 4.334 4.350 -0.001 0.000 0.251 271 T C 1.022 175.683 174.700 -0.065 0.000 1.117 271 T CA 0.290 62.358 62.100 -0.054 0.000 1.034 271 T CB -0.943 67.836 68.868 -0.148 0.000 0.968 271 T HN 0.262 nan 8.240 nan 0.000 0.526 272 F N 1.187 121.139 119.950 0.004 0.000 2.819 272 F HA 0.467 4.993 4.527 -0.001 0.000 0.294 272 F C 1.993 177.834 175.800 0.067 0.000 1.166 272 F CA -1.039 56.946 58.000 -0.025 0.000 1.374 272 F CB 0.415 39.258 39.000 -0.261 0.000 0.956 272 F HN 0.315 nan 8.300 nan 0.000 0.509 273 G N -0.072 108.863 108.800 0.225 0.000 2.441 273 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.212 273 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.212 273 G C 1.434 176.432 174.900 0.165 0.000 1.164 273 G CA 0.790 45.974 45.100 0.139 0.000 0.811 273 G HN 0.319 nan 8.290 nan 0.000 0.535 274 T N -2.925 111.746 114.554 0.195 0.000 3.312 274 T HA 0.141 4.491 4.350 -0.001 0.000 0.251 274 T C 0.332 175.166 174.700 0.223 0.000 1.012 274 T CA -0.684 61.510 62.100 0.157 0.000 0.925 274 T CB -0.346 68.592 68.868 0.117 0.000 1.049 274 T HN 0.291 nan 8.240 nan 0.000 0.583 275 W N 2.895 124.245 121.300 0.082 0.000 2.419 275 W HA 0.323 4.983 4.660 -0.001 0.000 0.312 275 W C 0.478 176.967 176.519 -0.051 0.000 1.323 275 W CA -1.124 56.269 57.345 0.081 0.000 1.293 275 W CB 0.455 29.973 29.460 0.095 0.000 1.324 275 W HN 0.465 nan 8.180 nan 0.000 0.512 276 I N 3.449 123.625 120.570 -0.657 0.000 3.956 276 I HA 0.215 4.385 4.170 -0.001 0.000 0.333 276 I C -0.800 174.813 176.117 -0.841 0.000 1.302 276 I CA -0.155 60.734 61.300 -0.684 0.000 1.122 276 I CB -0.278 37.298 38.000 -0.706 0.000 1.013 276 I HN 0.137 nan 8.210 nan 0.000 0.405 277 Y N 1.042 120.854 120.300 -0.813 0.000 2.419 277 Y HA 0.419 4.969 4.550 -0.000 0.000 0.328 277 Y C 1.727 177.511 175.900 -0.193 0.000 1.162 277 Y CA -0.637 57.150 58.100 -0.522 0.000 1.174 277 Y CB 1.570 39.641 38.460 -0.648 0.000 1.228 277 Y HN 0.017 nan 8.280 nan 0.000 0.473 278 S N -0.410 115.342 115.700 0.086 0.000 2.603 278 S HA -0.029 4.441 4.470 -0.001 0.000 0.229 278 S C 0.477 175.144 174.600 0.111 0.000 0.972 278 S CA 0.044 58.294 58.200 0.083 0.000 0.935 278 S CB -1.044 62.191 63.200 0.058 0.000 0.769 278 S HN 0.492 nan 8.310 nan 0.000 0.536 279 V N 1.465 121.477 119.914 0.164 0.000 2.446 279 V HA 0.311 4.430 4.120 -0.001 0.000 0.276 279 V C 0.223 176.327 176.094 0.016 0.000 1.030 279 V CA -1.026 61.324 62.300 0.083 0.000 1.033 279 V CB -0.291 31.543 31.823 0.018 0.000 0.993 279 V HN 0.218 nan 8.190 nan 0.000 0.477 280 N N 5.312 123.966 118.700 -0.078 0.000 2.374 280 N HA -0.049 4.690 4.740 -0.001 0.000 0.269 280 N C 1.355 176.645 175.510 -0.367 0.000 1.310 280 N CA 0.753 53.726 53.050 -0.128 0.000 0.877 280 N CB 0.873 39.313 38.487 -0.079 0.000 1.096 280 N HN 0.931 nan 8.380 nan 0.000 0.484 281 K N 2.914 123.075 120.400 -0.398 0.000 2.103 281 K HA -0.175 4.145 4.320 -0.001 0.000 0.207 281 K C 0.887 177.193 176.600 -0.491 0.000 1.048 281 K CA 1.257 57.063 56.287 -0.801 0.000 0.930 281 K CB 0.037 32.287 32.500 -0.416 0.000 0.716 281 K HN 0.376 nan 8.250 nan 0.000 0.444 282 E N 1.491 121.569 120.200 -0.204 0.000 2.047 282 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 282 E C 2.220 178.783 176.600 -0.062 0.000 0.987 282 E CA 1.344 57.716 56.400 -0.047 0.000 0.799 282 E CB -0.062 29.681 29.700 0.073 0.000 0.752 282 E HN 0.356 nan 8.360 nan 0.000 0.449 283 Q N -0.189 119.549 119.800 -0.102 0.000 2.224 283 Q HA -0.101 4.238 4.340 -0.001 0.000 0.203 283 Q C 2.179 178.056 176.000 -0.206 0.000 0.970 283 Q CA 0.770 56.509 55.803 -0.107 0.000 0.865 283 Q CB -0.035 28.658 28.738 -0.075 0.000 0.922 283 Q HN 0.275 nan 8.270 nan 0.000 0.445 284 L N -0.089 120.956 121.223 -0.297 0.000 2.044 284 L HA -0.137 4.202 4.340 -0.001 0.000 0.205 284 L C 2.458 179.363 176.870 0.058 0.000 1.075 284 L CA 1.124 55.834 54.840 -0.216 0.000 0.747 284 L CB -0.455 41.206 42.059 -0.662 0.000 0.903 284 L HN 0.160 nan 8.230 nan 0.000 0.435 285 A N -0.333 122.486 122.820 -0.001 0.000 1.933 285 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 285 A C 2.412 179.881 177.584 -0.191 0.000 1.175 285 A CA 1.632 53.596 52.037 -0.120 0.000 0.628 285 A CB -0.546 18.215 19.000 -0.400 0.000 0.814 285 A HN 0.319 nan 8.150 nan 0.000 0.444 286 R N -0.484 119.958 120.500 -0.097 0.000 2.092 286 R HA -0.050 4.290 4.340 -0.001 0.000 0.231 286 R C 1.936 178.255 176.300 0.030 0.000 1.119 286 R CA 1.194 57.381 56.100 0.146 0.000 0.970 286 R CB -0.275 30.177 30.300 0.253 0.000 0.864 286 R HN 0.439 nan 8.270 nan 0.000 0.440 287 A N -0.467 122.119 122.820 -0.389 0.000 2.238 287 A HA 0.210 4.529 4.320 -0.001 0.000 0.208 287 A C 1.021 178.452 177.584 -0.254 0.000 1.177 287 A CA 0.708 52.203 52.037 -0.902 0.000 0.804 287 A CB -0.029 18.345 19.000 -1.042 0.000 0.823 287 A HN 0.531 nan 8.150 nan 0.000 0.482 288 G N -1.728 106.987 108.800 -0.141 0.000 2.164 288 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.212 288 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.212 288 G C -0.311 174.460 174.900 -0.215 0.000 1.031 288 G CA -0.083 44.957 45.100 -0.100 0.000 0.730 288 G HN 0.278 nan 8.290 nan 0.000 0.501 289 F N 0.008 120.021 119.950 0.104 0.000 2.492 289 F HA 0.797 5.324 4.527 -0.001 0.000 0.327 289 F C 0.366 176.196 175.800 0.050 0.000 1.079 289 F CA -1.435 56.612 58.000 0.078 0.000 0.967 289 F CB 1.614 40.599 39.000 -0.026 0.000 1.169 289 F HN 0.309 nan 8.300 nan 0.000 0.472 290 Y N -0.154 120.126 120.300 -0.032 0.000 2.470 290 Y HA 0.833 5.383 4.550 -0.001 0.000 0.341 290 Y C -0.867 174.794 175.900 -0.398 0.000 1.021 290 Y CA -2.040 55.778 58.100 -0.470 0.000 1.025 290 Y CB 0.762 39.026 38.460 -0.327 0.000 1.266 290 Y HN 0.802 nan 8.280 nan 0.000 0.448 291 A N 4.512 126.882 122.820 -0.750 0.000 2.450 291 A HA 0.265 4.585 4.320 -0.001 0.000 0.255 291 A C 0.671 178.173 177.584 -0.138 0.000 1.096 291 A CA -0.502 51.380 52.037 -0.259 0.000 0.778 291 A CB 0.276 19.293 19.000 0.028 0.000 1.031 291 A HN 1.033 nan 8.150 nan 0.000 0.494 292 L N 1.937 123.109 121.223 -0.084 0.000 2.240 292 L HA 0.084 4.423 4.340 -0.001 0.000 0.211 292 L C 1.856 178.753 176.870 0.045 0.000 1.106 292 L CA 2.271 57.080 54.840 -0.052 0.000 0.793 292 L CB -0.459 41.561 42.059 -0.065 0.000 0.927 292 L HN 1.136 nan 8.230 nan 0.000 0.446 293 G N -0.876 107.983 108.800 0.099 0.000 3.033 293 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.196 293 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.196 293 G C 0.161 175.133 174.900 0.120 0.000 1.078 293 G CA -0.493 44.673 45.100 0.109 0.000 0.805 293 G HN 0.318 nan 8.290 nan 0.000 0.472 294 E N 0.750 121.012 120.200 0.104 0.000 2.242 294 E HA 0.555 4.905 4.350 -0.001 0.000 0.275 294 E C 1.136 177.813 176.600 0.128 0.000 1.002 294 E CA 0.764 57.221 56.400 0.095 0.000 0.841 294 E CB 1.160 30.894 29.700 0.057 0.000 1.109 294 E HN 1.232 nan 8.360 nan 0.000 0.394 295 G N 2.944 111.817 108.800 0.123 0.000 2.629 295 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.335 295 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.335 295 G C 0.191 175.161 174.900 0.117 0.000 1.347 295 G CA 0.812 45.991 45.100 0.131 0.000 0.979 295 G HN 0.761 nan 8.290 nan 0.000 0.534 296 D N 0.514 120.835 120.400 -0.133 0.000 2.460 296 D HA 0.236 4.876 4.640 -0.001 0.000 0.229 296 D C 0.420 176.885 176.300 0.275 0.000 1.170 296 D CA -0.062 53.865 54.000 -0.121 0.000 0.827 296 D CB -0.101 40.335 40.800 -0.606 0.000 0.973 296 D HN 0.580 nan 8.370 nan 0.000 0.496 297 K N 0.908 121.427 120.400 0.198 0.000 2.363 297 K HA 0.291 4.611 4.320 -0.001 0.000 0.289 297 K C 0.261 176.925 176.600 0.107 0.000 1.063 297 K CA -0.363 56.001 56.287 0.128 0.000 0.967 297 K CB 1.144 33.678 32.500 0.057 0.000 0.987 297 K HN 0.146 nan 8.250 nan 0.000 0.473 298 V N -0.242 119.719 119.914 0.077 0.000 3.166 298 V HA 0.602 4.722 4.120 -0.001 0.000 0.317 298 V C -0.430 175.583 176.094 -0.135 0.000 1.136 298 V CA -1.054 61.203 62.300 -0.072 0.000 1.035 298 V CB 1.792 33.582 31.823 -0.055 0.000 1.110 298 V HN 0.617 nan 8.190 nan 0.000 0.450 299 K N 0.014 120.254 120.400 -0.266 0.000 2.532 299 K HA 0.556 4.875 4.320 -0.001 0.000 0.265 299 K C -1.619 175.086 176.600 0.175 0.000 0.948 299 K CA -0.472 55.736 56.287 -0.133 0.000 0.842 299 K CB 2.199 34.503 32.500 -0.326 0.000 1.392 299 K HN 1.002 nan 8.250 nan 0.000 0.436 300 C N 4.148 123.515 119.300 0.111 0.000 2.482 300 C HA 0.242 4.701 4.460 -0.001 0.000 0.378 300 C C 1.863 176.890 174.990 0.063 0.000 1.284 300 C CA -0.633 58.331 59.018 -0.089 0.000 1.826 300 C CB -1.569 25.991 27.740 -0.299 0.000 2.473 300 C HN 0.911 nan 8.230 nan 0.000 0.562 301 F N 3.767 123.741 119.950 0.041 0.000 2.250 301 F HA -0.083 4.444 4.527 -0.000 0.000 0.301 301 F C 2.072 177.847 175.800 -0.042 0.000 1.077 301 F CA 2.008 59.976 58.000 -0.053 0.000 1.348 301 F CB -0.826 38.035 39.000 -0.232 0.000 1.040 301 F HN 0.840 nan 8.300 nan 0.000 0.509 302 H N 0.669 119.059 119.070 -1.133 0.000 2.316 302 H HA -0.033 4.522 4.556 -0.001 0.000 0.314 302 H C 2.091 177.225 175.328 -0.323 0.000 1.057 302 H CA 1.913 57.465 56.048 -0.826 0.000 1.402 302 H CB -0.235 28.938 29.762 -0.982 0.000 1.443 302 H HN 0.440 nan 8.280 nan 0.000 0.559 303 C N 0.444 119.694 119.300 -0.084 0.000 2.791 303 C HA 0.470 4.929 4.460 -0.001 0.000 0.270 303 C C 1.506 176.434 174.990 -0.103 0.000 1.257 303 C CA 0.503 59.507 59.018 -0.023 0.000 1.699 303 C CB -0.667 27.161 27.740 0.146 0.000 1.904 303 C HN 0.787 nan 8.230 nan 0.000 0.603 304 G N 1.085 109.812 108.800 -0.123 0.000 2.295 304 G HA2 0.034 3.994 3.960 -0.001 0.000 0.287 304 G HA3 0.034 3.994 3.960 -0.001 0.000 0.287 304 G C 0.393 175.140 174.900 -0.254 0.000 1.055 304 G CA 0.233 45.273 45.100 -0.099 0.000 0.922 304 G HN 1.386 nan 8.290 nan 0.000 0.503 305 G N 0.131 108.635 108.800 -0.492 0.000 2.396 305 G HA2 0.645 4.605 3.960 -0.001 0.000 0.292 305 G HA3 0.645 4.605 3.960 -0.001 0.000 0.292 305 G C 0.775 175.425 174.900 -0.415 0.000 1.106 305 G CA 0.478 44.822 45.100 -1.260 0.000 1.055 305 G HN 1.125 nan 8.290 nan 0.000 0.424 306 G N 0.927 109.638 108.800 -0.148 0.000 2.442 306 G HA2 0.511 4.471 3.960 -0.001 0.000 0.249 306 G HA3 0.511 4.471 3.960 -0.001 0.000 0.249 306 G C -0.413 174.516 174.900 0.049 0.000 1.263 306 G CA -0.308 44.796 45.100 0.007 0.000 0.846 306 G HN 0.638 nan 8.290 nan 0.000 0.555 307 L N 1.049 122.256 121.223 -0.026 0.000 2.505 307 L HA 0.549 4.888 4.340 -0.001 0.000 0.259 307 L C 0.041 176.854 176.870 -0.096 0.000 0.952 307 L CA -0.844 53.883 54.840 -0.189 0.000 0.840 307 L CB 2.750 44.643 42.059 -0.277 0.000 1.358 307 L HN 0.781 nan 8.230 nan 0.000 0.409 308 T N -3.404 110.933 114.554 -0.362 0.000 2.669 308 T HA 0.416 4.765 4.350 -0.001 0.000 0.283 308 T C -0.497 173.954 174.700 -0.415 0.000 1.019 308 T CA -0.616 61.357 62.100 -0.212 0.000 1.039 308 T CB 1.544 70.323 68.868 -0.148 0.000 1.374 308 T HN 0.574 nan 8.240 nan 0.000 0.523 309 D N -0.869 119.402 120.400 -0.215 0.000 2.983 309 D HA -0.126 4.514 4.640 -0.001 0.000 0.225 309 D C -1.115 175.090 176.300 -0.159 0.000 1.174 309 D CA 0.797 54.683 54.000 -0.190 0.000 0.831 309 D CB -1.529 39.145 40.800 -0.210 0.000 1.104 309 D HN 0.523 nan 8.370 nan 0.000 0.421 310 W N 1.611 122.815 121.300 -0.160 0.000 2.295 310 W HA 0.063 4.722 4.660 -0.000 0.000 0.335 310 W C 1.230 177.710 176.519 -0.066 0.000 1.351 310 W CA -0.096 57.187 57.345 -0.103 0.000 1.273 310 W CB 0.519 29.919 29.460 -0.099 0.000 1.214 310 W HN -0.246 nan 8.180 nan 0.000 0.563 311 K N 5.771 126.296 120.400 0.209 0.000 2.218 311 K HA 0.077 4.396 4.320 -0.001 0.000 0.276 311 K C -1.235 175.465 176.600 0.166 0.000 1.022 311 K CA -1.460 54.911 56.287 0.141 0.000 0.946 311 K CB 0.430 32.991 32.500 0.102 0.000 1.000 311 K HN 0.202 nan 8.250 nan 0.000 0.468 312 P HA -0.169 nan 4.420 nan 0.000 0.223 312 P C 0.231 177.593 177.300 0.104 0.000 1.140 312 P CA 1.356 64.520 63.100 0.107 0.000 0.783 312 P CB 0.215 31.961 31.700 0.076 0.000 0.759 313 S N -3.411 112.359 115.700 0.117 0.000 2.847 313 S HA 0.158 4.627 4.470 -0.001 0.000 0.254 313 S C 0.352 175.039 174.600 0.146 0.000 1.039 313 S CA -0.536 57.731 58.200 0.110 0.000 1.113 313 S CB -0.291 62.961 63.200 0.087 0.000 1.092 313 S HN 0.028 nan 8.310 nan 0.000 0.620 314 E N 3.211 123.534 120.200 0.206 0.000 2.238 314 E HA 0.025 4.375 4.350 -0.001 0.000 0.264 314 E C -0.672 176.113 176.600 0.309 0.000 1.136 314 E CA -0.042 56.527 56.400 0.282 0.000 0.929 314 E CB 0.200 30.142 29.700 0.404 0.000 1.010 314 E HN 0.356 nan 8.360 nan 0.000 0.440 315 D N 5.520 126.074 120.400 0.257 0.000 2.412 315 D HA -0.024 4.616 4.640 -0.001 0.000 0.257 315 D C -1.807 174.713 176.300 0.366 0.000 1.217 315 D CA -1.397 52.761 54.000 0.263 0.000 0.897 315 D CB 1.070 42.033 40.800 0.273 0.000 1.132 315 D HN 0.133 nan 8.370 nan 0.000 0.493 316 P HA -0.129 nan 4.420 nan 0.000 0.216 316 P C 1.096 178.729 177.300 0.555 0.000 1.153 316 P CA 1.234 64.555 63.100 0.368 0.000 0.858 316 P CB -0.054 31.670 31.700 0.039 0.000 0.789 317 W N 0.611 122.182 121.300 0.452 0.000 2.304 317 W HA -0.228 4.431 4.660 -0.001 0.000 0.315 317 W C 2.657 179.477 176.519 0.501 0.000 1.233 317 W CA 1.255 58.863 57.345 0.438 0.000 1.261 317 W CB -0.541 29.086 29.460 0.278 0.000 1.150 317 W HN 0.083 nan 8.180 nan 0.000 0.494 318 E N -0.085 120.506 120.200 0.652 0.000 2.058 318 E HA -0.296 4.054 4.350 -0.001 0.000 0.194 318 E C 2.133 178.923 176.600 0.316 0.000 0.997 318 E CA 1.457 58.080 56.400 0.372 0.000 0.801 318 E CB -0.261 29.581 29.700 0.237 0.000 0.746 318 E HN 0.196 nan 8.360 nan 0.000 0.450 319 Q N -0.282 119.772 119.800 0.424 0.000 2.119 319 Q HA -0.180 4.160 4.340 -0.001 0.000 0.201 319 Q C 2.008 178.375 176.000 0.612 0.000 0.972 319 Q CA 1.664 57.727 55.803 0.434 0.000 0.847 319 Q CB -0.515 28.470 28.738 0.411 0.000 0.903 319 Q HN 0.612 nan 8.270 nan 0.000 0.433 320 H N 0.141 119.609 119.070 0.663 0.000 2.321 320 H HA -0.093 4.462 4.556 -0.001 0.000 0.300 320 H C 1.932 177.601 175.328 0.568 0.000 1.087 320 H CA 1.267 57.776 56.048 0.768 0.000 1.319 320 H CB 0.301 30.534 29.762 0.785 0.000 1.379 320 H HN 0.287 nan 8.280 nan 0.000 0.501 321 A N 1.231 124.410 122.820 0.598 0.000 1.851 321 A HA -0.249 4.071 4.320 -0.001 0.000 0.216 321 A C 2.231 179.927 177.584 0.188 0.000 1.195 321 A CA 1.911 54.151 52.037 0.339 0.000 0.622 321 A CB -0.769 18.331 19.000 0.168 0.000 0.831 321 A HN 0.468 nan 8.150 nan 0.000 0.444 322 K N -1.505 118.843 120.400 -0.087 0.000 2.052 322 K HA -0.255 4.065 4.320 -0.001 0.000 0.215 322 K C 1.807 178.248 176.600 -0.266 0.000 1.053 322 K CA 2.358 58.401 56.287 -0.408 0.000 0.934 322 K CB -0.321 31.791 32.500 -0.646 0.000 0.717 322 K HN 0.724 nan 8.250 nan 0.000 0.450 323 W N -1.512 119.827 121.300 0.065 0.000 2.704 323 W HA 0.083 4.743 4.660 -0.001 0.000 0.266 323 W C 0.087 176.289 176.519 -0.528 0.000 1.266 323 W CA -0.348 56.849 57.345 -0.246 0.000 1.377 323 W CB 0.428 29.669 29.460 -0.365 0.000 1.082 323 W HN 0.000 nan 8.180 nan 0.000 0.608 324 Y N -0.235 120.343 120.300 0.462 0.000 2.535 324 Y HA 0.286 4.836 4.550 -0.000 0.000 0.351 324 Y C -2.073 174.042 175.900 0.358 0.000 1.050 324 Y CA -2.250 56.084 58.100 0.391 0.000 1.168 324 Y CB 0.522 39.237 38.460 0.425 0.000 1.116 324 Y HN -0.195 nan 8.280 nan 0.000 0.654 325 P HA -0.016 nan 4.420 nan 0.000 0.233 325 P C 1.424 178.856 177.300 0.220 0.000 1.167 325 P CA 1.022 64.293 63.100 0.285 0.000 0.770 325 P CB 0.480 32.287 31.700 0.179 0.000 0.837 326 G N -1.407 107.533 108.800 0.234 0.000 3.126 326 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.224 326 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.224 326 G C -0.021 174.993 174.900 0.190 0.000 1.142 326 G CA -0.076 45.132 45.100 0.180 0.000 0.759 326 G HN 0.356 nan 8.290 nan 0.000 0.550 327 C N 1.683 121.127 119.300 0.241 0.000 2.648 327 C HA 0.311 4.770 4.460 -0.001 0.000 0.406 327 C C 2.134 177.160 174.990 0.059 0.000 1.406 327 C CA -0.333 58.812 59.018 0.212 0.000 1.610 327 C CB 0.416 28.317 27.740 0.268 0.000 2.451 327 C HN 0.469 nan 8.230 nan 0.000 0.608 328 K N 4.910 125.319 120.400 0.014 0.000 2.148 328 K HA -0.156 4.163 4.320 -0.001 0.000 0.204 328 K C 1.543 177.982 176.600 -0.267 0.000 1.050 328 K CA 2.038 58.264 56.287 -0.101 0.000 0.942 328 K CB -0.702 31.805 32.500 0.012 0.000 0.724 328 K HN 0.909 nan 8.250 nan 0.000 0.446 329 Y N 0.737 120.635 120.300 -0.670 0.000 2.114 329 Y HA -0.223 4.327 4.550 -0.001 0.000 0.284 329 Y C 1.873 177.669 175.900 -0.173 0.000 1.143 329 Y CA 2.042 59.889 58.100 -0.422 0.000 1.135 329 Y CB -0.653 37.534 38.460 -0.455 0.000 0.980 329 Y HN 0.132 nan 8.280 nan 0.000 0.499 330 L N 0.383 121.503 121.223 -0.172 0.000 1.990 330 L HA -0.245 4.095 4.340 -0.001 0.000 0.213 330 L C 2.297 179.037 176.870 -0.216 0.000 1.072 330 L CA 2.068 56.796 54.840 -0.187 0.000 0.755 330 L CB -1.196 40.758 42.059 -0.176 0.000 0.889 330 L HN 0.471 nan 8.230 nan 0.000 0.432 331 L N -0.545 120.598 121.223 -0.133 0.000 2.042 331 L HA -0.261 4.079 4.340 -0.001 0.000 0.210 331 L C 2.626 179.394 176.870 -0.168 0.000 1.076 331 L CA 2.214 56.991 54.840 -0.104 0.000 0.749 331 L CB -0.408 41.623 42.059 -0.047 0.000 0.893 331 L HN 0.603 nan 8.230 nan 0.000 0.432 332 E N -0.829 119.243 120.200 -0.213 0.000 2.051 332 E HA -0.253 4.097 4.350 -0.001 0.000 0.192 332 E C 1.981 178.406 176.600 -0.292 0.000 0.991 332 E CA 1.184 57.455 56.400 -0.215 0.000 0.799 332 E CB 0.157 29.743 29.700 -0.190 0.000 0.748 332 E HN 0.533 nan 8.360 nan 0.000 0.449 333 Q N -0.559 118.965 119.800 -0.459 0.000 2.389 333 Q HA -0.016 4.324 4.340 -0.001 0.000 0.204 333 Q C 1.376 177.027 176.000 -0.583 0.000 0.944 333 Q CA 0.666 56.162 55.803 -0.512 0.000 0.908 333 Q CB 0.523 28.881 28.738 -0.633 0.000 1.002 333 Q HN 0.139 nan 8.270 nan 0.000 0.493 334 K N -0.776 119.299 120.400 -0.543 0.000 2.474 334 K HA 0.225 4.545 4.320 -0.001 0.000 0.202 334 K C 0.565 176.992 176.600 -0.289 0.000 1.248 334 K CA 0.765 56.689 56.287 -0.605 0.000 0.946 334 K CB 1.134 33.134 32.500 -0.833 0.000 1.102 334 K HN 0.178 nan 8.250 nan 0.000 0.541 335 G N 2.800 111.497 108.800 -0.172 0.000 2.764 335 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.686 335 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.686 335 G C 0.295 175.201 174.900 0.010 0.000 1.258 335 G CA -0.304 44.754 45.100 -0.071 0.000 0.846 335 G HN 0.030 nan 8.290 nan 0.000 0.596 336 Q N 0.342 120.150 119.800 0.013 0.000 2.234 336 Q HA -0.119 4.221 4.340 -0.001 0.000 0.206 336 Q C 2.372 178.402 176.000 0.049 0.000 0.980 336 Q CA 1.994 57.820 55.803 0.038 0.000 0.869 336 Q CB -0.010 28.742 28.738 0.023 0.000 0.912 336 Q HN 0.899 nan 8.270 nan 0.000 0.436 337 E N -0.587 119.637 120.200 0.040 0.000 2.110 337 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 337 E C 1.776 178.404 176.600 0.047 0.000 0.988 337 E CA 0.833 57.253 56.400 0.034 0.000 0.804 337 E CB -0.137 29.576 29.700 0.023 0.000 0.745 337 E HN 0.340 nan 8.360 nan 0.000 0.458 338 Y N 1.352 121.624 120.300 -0.047 0.000 2.030 338 Y HA -0.286 4.264 4.550 -0.000 0.000 0.274 338 Y C 2.045 177.932 175.900 -0.022 0.000 1.153 338 Y CA 2.257 60.323 58.100 -0.056 0.000 1.115 338 Y CB -0.490 37.902 38.460 -0.114 0.000 0.969 338 Y HN 0.006 nan 8.280 nan 0.000 0.488 339 I N 0.560 121.172 120.570 0.070 0.000 2.145 339 I HA -0.463 3.707 4.170 -0.001 0.000 0.244 339 I C 2.083 178.207 176.117 0.011 0.000 1.075 339 I CA 1.826 63.148 61.300 0.036 0.000 1.332 339 I CB -0.655 37.436 38.000 0.151 0.000 1.033 339 I HN 0.376 nan 8.210 nan 0.000 0.410 340 N N 1.003 119.720 118.700 0.028 0.000 2.069 340 N HA -0.169 4.571 4.740 -0.001 0.000 0.191 340 N C 1.572 177.075 175.510 -0.011 0.000 1.031 340 N CA 1.399 54.470 53.050 0.035 0.000 0.852 340 N CB -0.697 37.801 38.487 0.018 0.000 1.018 340 N HN 0.351 nan 8.380 nan 0.000 0.423 341 N N 0.860 119.512 118.700 -0.080 0.000 2.223 341 N HA -0.052 4.688 4.740 -0.001 0.000 0.185 341 N C 1.622 177.034 175.510 -0.165 0.000 1.016 341 N CA 0.363 53.349 53.050 -0.106 0.000 0.863 341 N CB -0.219 38.202 38.487 -0.110 0.000 0.983 341 N HN 0.211 nan 8.380 nan 0.000 0.429 342 I N 1.011 121.401 120.570 -0.300 0.000 2.179 342 I HA -0.236 3.934 4.170 -0.001 0.000 0.242 342 I C 2.030 177.988 176.117 -0.264 0.000 1.088 342 I CA 1.419 62.509 61.300 -0.351 0.000 1.357 342 I CB -1.138 36.553 38.000 -0.515 0.000 1.051 342 I HN 0.283 nan 8.210 nan 0.000 0.409 343 H N -0.203 118.796 119.070 -0.118 0.000 2.395 343 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 343 H C 2.118 177.431 175.328 -0.026 0.000 1.070 343 H CA 1.052 57.055 56.048 -0.075 0.000 1.356 343 H CB -0.151 29.570 29.762 -0.068 0.000 1.401 343 H HN 0.188 nan 8.280 nan 0.000 0.524 344 L N 1.480 122.749 121.223 0.075 0.000 2.131 344 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 344 L C 2.383 179.285 176.870 0.053 0.000 1.092 344 L CA 1.736 56.604 54.840 0.045 0.000 0.759 344 L CB -0.839 41.225 42.059 0.009 0.000 0.903 344 L HN 0.302 nan 8.230 nan 0.000 0.435 345 T N -2.532 112.031 114.554 0.015 0.000 2.565 345 T HA -0.358 3.992 4.350 -0.001 0.000 0.265 345 T C 1.331 176.085 174.700 0.091 0.000 1.082 345 T CA 1.826 63.932 62.100 0.010 0.000 1.173 345 T CB -0.866 67.979 68.868 -0.039 0.000 0.864 345 T HN 0.761 nan 8.240 nan 0.000 0.425 346 H N 2.540 121.584 119.070 -0.044 0.000 1.452 346 H HA -0.291 4.264 4.556 -0.000 0.000 0.090 346 H C 0.225 175.530 175.328 -0.038 0.000 0.740 346 H CA 2.247 58.274 56.048 -0.035 0.000 1.901 346 H CB -1.343 28.406 29.762 -0.022 0.000 2.257 346 H HN 1.067 nan 8.280 nan 0.000 0.961 347 S N 0.000 115.597 115.700 -0.171 0.000 2.498 347 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 347 S CA 0.000 58.125 58.200 -0.125 0.000 1.107 347 S CB 0.000 63.010 63.200 -0.316 0.000 0.593 347 S HN 0.000 nan 8.310 nan 0.000 0.517