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 1e0b_1_A DATA FIRST_RESID 262 DATA SEQUENCE QVENYDSWED LVSSIDTIER KDDGTLEIYL TWKNGAISHH PSTITNKKCP DATA SEQUENCE QKMLQFYESH L 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 262 Q HA 0.000 nan 4.340 nan 0.000 0.214 262 Q C 0.000 176.004 176.000 0.006 0.000 1.003 262 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 262 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 263 V N 2.711 122.625 119.914 0.000 0.000 2.479 263 V HA 0.410 4.530 4.120 -0.000 0.000 0.281 263 V C 0.419 176.523 176.094 0.016 0.000 1.031 263 V CA 1.147 63.454 62.300 0.012 0.000 1.038 263 V CB 0.472 32.288 31.823 -0.013 0.000 0.981 263 V HN 0.585 nan 8.190 nan 0.000 0.478 264 E N 2.157 122.387 120.200 0.050 0.000 2.534 264 E HA 0.034 4.384 4.350 -0.000 0.000 0.179 264 E C 0.600 177.247 176.600 0.077 0.000 0.916 264 E CA -0.050 56.385 56.400 0.058 0.000 1.354 264 E CB -0.425 29.294 29.700 0.031 0.000 1.321 264 E HN 0.592 nan 8.360 nan 0.000 0.663 265 N N 0.331 119.080 118.700 0.082 0.000 2.346 265 N HA 0.030 4.770 4.740 -0.000 0.000 0.225 265 N C 0.261 175.821 175.510 0.084 0.000 1.144 265 N CA -0.047 53.042 53.050 0.065 0.000 0.837 265 N CB -0.112 38.405 38.487 0.051 0.000 1.069 265 N HN 0.227 nan 8.380 nan 0.000 0.487 266 Y N 0.687 120.968 120.300 -0.032 0.000 2.516 266 Y HA 0.003 4.553 4.550 0.000 0.000 0.291 266 Y C 0.561 176.409 175.900 -0.087 0.000 1.131 266 Y CA 0.621 58.684 58.100 -0.062 0.000 1.281 266 Y CB -0.050 38.366 38.460 -0.073 0.000 1.013 266 Y HN 0.240 nan 8.280 nan 0.000 0.554 267 D N -0.276 120.074 120.400 -0.083 0.000 3.032 267 D HA -0.049 4.591 4.640 -0.000 0.000 0.241 267 D C 1.118 177.370 176.300 -0.079 0.000 1.196 267 D CA 0.647 54.576 54.000 -0.119 0.000 0.927 267 D CB -0.574 40.213 40.800 -0.023 0.000 1.129 267 D HN 0.378 nan 8.370 nan 0.000 0.458 268 S N -1.381 114.240 115.700 -0.132 0.000 2.561 268 S HA -0.065 4.405 4.470 -0.000 0.000 0.225 268 S C 0.854 175.600 174.600 0.243 0.000 0.977 268 S CA -0.394 57.823 58.200 0.028 0.000 0.926 268 S CB -0.446 62.764 63.200 0.017 0.000 0.769 268 S HN 0.354 nan 8.310 nan 0.000 0.533 269 W N 2.181 123.439 121.300 -0.071 0.000 3.197 269 W HA 0.438 5.098 4.660 0.000 0.000 0.274 269 W C 1.740 178.244 176.519 -0.024 0.000 1.297 269 W CA -1.183 56.157 57.345 -0.008 0.000 1.662 269 W CB -0.421 29.023 29.460 -0.027 0.000 1.106 269 W HN 0.337 nan 8.180 nan 0.000 0.663 270 E N 0.426 120.722 120.200 0.161 0.000 2.097 270 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 270 E C 0.958 177.598 176.600 0.067 0.000 1.000 270 E CA 1.533 57.982 56.400 0.081 0.000 0.804 270 E CB -0.345 29.385 29.700 0.050 0.000 0.740 270 E HN 0.294 nan 8.360 nan 0.000 0.454 271 D N -0.130 120.317 120.400 0.079 0.000 2.355 271 D HA 0.025 4.665 4.640 -0.000 0.000 0.218 271 D C 1.822 178.163 176.300 0.068 0.000 1.004 271 D CA 0.250 54.286 54.000 0.059 0.000 0.880 271 D CB 0.257 41.088 40.800 0.051 0.000 0.911 271 D HN 0.203 nan 8.370 nan 0.000 0.528 272 L N -0.136 121.150 121.223 0.104 0.000 2.463 272 L HA 0.134 4.474 4.340 -0.000 0.000 0.219 272 L C 0.708 177.673 176.870 0.159 0.000 1.088 272 L CA 0.158 55.083 54.840 0.142 0.000 0.849 272 L CB 0.419 42.583 42.059 0.175 0.000 1.012 272 L HN -0.235 nan 8.230 nan 0.000 0.468 273 V N -0.196 119.716 119.914 -0.003 0.000 2.546 273 V HA 0.093 4.213 4.120 -0.000 0.000 0.284 273 V C 1.225 177.250 176.094 -0.116 0.000 1.050 273 V CA 0.338 62.509 62.300 -0.214 0.000 0.981 273 V CB 1.764 33.380 31.823 -0.344 0.000 0.990 273 V HN 0.151 nan 8.190 nan 0.000 0.474 274 S N 2.884 118.506 115.700 -0.131 0.000 2.387 274 S HA 0.105 4.575 4.470 -0.000 0.000 0.221 274 S C 0.686 175.239 174.600 -0.079 0.000 1.041 274 S CA 0.742 58.902 58.200 -0.067 0.000 0.959 274 S CB 0.162 63.340 63.200 -0.037 0.000 0.843 274 S HN 1.114 nan 8.310 nan 0.000 0.488 275 S N 0.044 115.669 115.700 -0.126 0.000 2.567 275 S HA 0.566 5.036 4.470 -0.000 0.000 0.270 275 S C -1.401 173.104 174.600 -0.158 0.000 1.152 275 S CA -1.019 57.121 58.200 -0.100 0.000 0.835 275 S CB 0.785 63.962 63.200 -0.039 0.000 1.115 275 S HN 0.136 nan 8.310 nan 0.000 0.459 276 I N 2.889 123.367 120.570 -0.153 0.000 2.331 276 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 276 I C 0.244 176.232 176.117 -0.216 0.000 0.998 276 I CA -0.274 60.843 61.300 -0.305 0.000 1.267 276 I CB 1.011 38.679 38.000 -0.552 0.000 1.386 276 I HN 0.790 nan 8.210 nan 0.000 0.476 277 D N 3.611 123.901 120.400 -0.183 0.000 2.394 277 D HA 0.044 4.684 4.640 -0.000 0.000 0.237 277 D C 0.883 177.185 176.300 0.003 0.000 1.028 277 D CA 1.190 55.172 54.000 -0.030 0.000 0.937 277 D CB 0.389 41.193 40.800 0.005 0.000 1.072 277 D HN 0.612 nan 8.370 nan 0.000 0.457 278 T N -1.532 112.981 114.554 -0.067 0.000 2.883 278 T HA 0.714 5.064 4.350 -0.000 0.000 0.296 278 T C -0.546 174.111 174.700 -0.071 0.000 1.117 278 T CA -0.848 61.233 62.100 -0.031 0.000 1.006 278 T CB 2.023 70.850 68.868 -0.069 0.000 1.191 278 T HN -0.049 nan 8.240 nan 0.000 0.508 279 I N 0.757 121.327 120.570 0.000 0.000 2.608 279 I HA 0.585 4.755 4.170 -0.000 0.000 0.295 279 I C -0.429 175.724 176.117 0.060 0.000 1.049 279 I CA -0.880 60.445 61.300 0.041 0.000 1.063 279 I CB 2.410 40.453 38.000 0.072 0.000 1.248 279 I HN 0.737 nan 8.210 nan 0.000 0.424 280 E N 3.595 123.848 120.200 0.087 0.000 2.340 280 E HA 0.450 4.800 4.350 -0.000 0.000 0.273 280 E C -1.189 175.460 176.600 0.082 0.000 0.891 280 E CA -1.032 55.405 56.400 0.060 0.000 0.757 280 E CB 3.308 33.018 29.700 0.016 0.000 1.231 280 E HN 0.406 nan 8.360 nan 0.000 0.439 281 R N 2.121 122.658 120.500 0.062 0.000 2.312 281 R HA 0.310 4.650 4.340 -0.000 0.000 0.311 281 R C -0.551 175.778 176.300 0.049 0.000 1.004 281 R CA -0.344 55.792 56.100 0.060 0.000 0.902 281 R CB 0.737 31.069 30.300 0.053 0.000 1.073 281 R HN 0.327 nan 8.270 nan 0.000 0.457 282 K N 2.217 122.647 120.400 0.051 0.000 2.132 282 K HA 0.141 4.461 4.320 -0.000 0.000 0.241 282 K C 0.172 176.792 176.600 0.034 0.000 1.000 282 K CA -0.898 55.414 56.287 0.042 0.000 0.911 282 K CB 0.872 33.401 32.500 0.047 0.000 1.093 282 K HN 0.618 nan 8.250 nan 0.000 0.460 283 D N 1.514 121.931 120.400 0.028 0.000 2.149 283 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 283 D C 0.935 177.249 176.300 0.023 0.000 0.990 283 D CA 1.592 55.606 54.000 0.023 0.000 0.839 283 D CB -0.220 40.592 40.800 0.020 0.000 0.948 283 D HN 0.582 nan 8.370 nan 0.000 0.460 284 D N -0.597 119.818 120.400 0.026 0.000 2.378 284 D HA 0.128 4.768 4.640 -0.000 0.000 0.227 284 D C 1.480 177.796 176.300 0.026 0.000 1.012 284 D CA 0.766 54.781 54.000 0.025 0.000 0.905 284 D CB -0.400 40.415 40.800 0.026 0.000 0.895 284 D HN 0.241 nan 8.370 nan 0.000 0.532 285 G N -0.047 108.770 108.800 0.029 0.000 2.143 285 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.249 285 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.249 285 G C 0.463 175.385 174.900 0.038 0.000 0.981 285 G CA 0.572 45.691 45.100 0.031 0.000 0.665 285 G HN 0.787 nan 8.290 nan 0.000 0.528 286 T N -1.330 113.250 114.554 0.043 0.000 2.902 286 T HA 0.752 5.102 4.350 -0.000 0.000 0.280 286 T C 0.289 175.027 174.700 0.064 0.000 0.992 286 T CA -0.859 61.272 62.100 0.051 0.000 1.015 286 T CB 2.098 70.996 68.868 0.050 0.000 1.044 286 T HN 0.533 nan 8.240 nan 0.000 0.520 287 L N 1.160 122.428 121.223 0.075 0.000 2.317 287 L HA 0.628 4.968 4.340 -0.000 0.000 0.281 287 L C -0.080 176.849 176.870 0.100 0.000 1.024 287 L CA -0.942 53.953 54.840 0.093 0.000 0.810 287 L CB 1.690 43.813 42.059 0.107 0.000 1.240 287 L HN 0.713 nan 8.230 nan 0.000 0.427 288 E N 3.196 123.470 120.200 0.123 0.000 2.158 288 E HA 0.458 4.808 4.350 -0.000 0.000 0.271 288 E C -1.129 175.578 176.600 0.180 0.000 0.911 288 E CA -0.483 56.002 56.400 0.141 0.000 0.767 288 E CB 1.133 30.937 29.700 0.172 0.000 1.120 288 E HN 0.237 nan 8.360 nan 0.000 0.405 289 I N 5.090 125.725 120.570 0.108 0.000 2.336 289 I HA 0.223 4.393 4.170 -0.000 0.000 0.292 289 I C -0.649 175.503 176.117 0.059 0.000 0.991 289 I CA -0.726 60.617 61.300 0.072 0.000 1.227 289 I CB 0.318 38.303 38.000 -0.024 0.000 1.366 289 I HN 0.538 nan 8.210 nan 0.000 0.466 290 Y N 7.035 127.299 120.300 -0.061 0.000 2.335 290 Y HA 0.542 5.092 4.550 -0.000 0.000 0.339 290 Y C 0.175 176.004 175.900 -0.117 0.000 0.987 290 Y CA -0.819 57.267 58.100 -0.024 0.000 1.140 290 Y CB 1.262 39.709 38.460 -0.023 0.000 1.173 290 Y HN 0.410 nan 8.280 nan 0.000 0.486 291 L N -0.150 121.047 121.223 -0.043 0.000 2.277 291 L HA 0.948 5.288 4.340 -0.000 0.000 0.254 291 L C -0.471 176.266 176.870 -0.221 0.000 1.044 291 L CA -0.967 53.754 54.840 -0.199 0.000 0.842 291 L CB 1.618 43.450 42.059 -0.379 0.000 1.422 291 L HN 0.266 nan 8.230 nan 0.000 0.422 292 T N -0.493 113.893 114.554 -0.280 0.000 2.824 292 T HA 0.560 4.910 4.350 -0.000 0.000 0.282 292 T C -1.121 173.401 174.700 -0.297 0.000 0.993 292 T CA -0.036 61.955 62.100 -0.181 0.000 0.967 292 T CB 0.722 69.554 68.868 -0.060 0.000 0.960 292 T HN 0.501 nan 8.240 nan 0.000 0.441 293 W N 1.542 122.791 121.300 -0.085 0.000 2.298 293 W HA 0.451 5.111 4.660 -0.000 0.000 0.358 293 W C 1.628 178.098 176.519 -0.082 0.000 1.241 293 W CA -0.854 56.420 57.345 -0.118 0.000 1.385 293 W CB 0.626 29.988 29.460 -0.163 0.000 1.225 293 W HN 0.599 nan 8.180 nan 0.000 0.654 294 K N 0.630 121.133 120.400 0.172 0.000 2.362 294 K HA -0.175 4.145 4.320 -0.000 0.000 0.200 294 K C 1.143 177.784 176.600 0.068 0.000 1.046 294 K CA 1.287 57.624 56.287 0.083 0.000 0.952 294 K CB -0.186 32.350 32.500 0.061 0.000 0.753 294 K HN 0.454 nan 8.250 nan 0.000 0.466 295 N N -0.661 118.088 118.700 0.082 0.000 2.398 295 N HA 0.011 4.751 4.740 -0.000 0.000 0.188 295 N C 0.973 176.508 175.510 0.041 0.000 1.122 295 N CA 0.838 53.908 53.050 0.033 0.000 0.866 295 N CB 0.721 39.200 38.487 -0.013 0.000 0.970 295 N HN 0.171 nan 8.380 nan 0.000 0.462 296 G N -1.408 107.436 108.800 0.075 0.000 2.232 296 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.226 296 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.226 296 G C 0.325 175.279 174.900 0.090 0.000 0.996 296 G CA 0.016 45.155 45.100 0.064 0.000 0.626 296 G HN 0.770 nan 8.290 nan 0.000 0.509 297 A N -0.048 122.846 122.820 0.123 0.000 2.406 297 A HA 0.710 5.030 4.320 -0.000 0.000 0.243 297 A C 0.248 177.998 177.584 0.278 0.000 1.082 297 A CA 0.626 52.753 52.037 0.151 0.000 0.786 297 A CB 0.342 19.378 19.000 0.059 0.000 1.029 297 A HN 0.927 nan 8.150 nan 0.000 0.495 298 I N 0.278 120.980 120.570 0.221 0.000 2.730 298 I HA 0.541 4.711 4.170 -0.000 0.000 0.298 298 I C 0.004 176.239 176.117 0.197 0.000 1.089 298 I CA -0.045 61.372 61.300 0.194 0.000 1.041 298 I CB 2.512 40.587 38.000 0.125 0.000 1.235 298 I HN 0.938 nan 8.210 nan 0.000 0.423 299 S N 3.138 118.941 115.700 0.172 0.000 2.636 299 S HA 0.562 5.032 4.470 -0.000 0.000 0.266 299 S C -1.564 172.973 174.600 -0.105 0.000 1.147 299 S CA -0.973 57.256 58.200 0.048 0.000 0.815 299 S CB 1.969 65.278 63.200 0.181 0.000 1.119 299 S HN 0.745 nan 8.310 nan 0.000 0.470 300 H N -0.314 118.496 119.070 -0.434 0.000 2.690 300 H HA 0.740 5.296 4.556 -0.000 0.000 0.368 300 H C -1.263 173.644 175.328 -0.701 0.000 1.150 300 H CA -0.618 55.059 56.048 -0.617 0.000 1.174 300 H CB 1.457 30.485 29.762 -1.223 0.000 1.684 300 H HN 0.826 nan 8.280 nan 0.000 0.538 301 H N 0.315 119.353 119.070 -0.054 0.000 3.016 301 H HA 0.263 4.819 4.556 -0.000 0.000 0.362 301 H C -2.889 172.470 175.328 0.050 0.000 1.233 301 H CA -1.692 54.377 56.048 0.035 0.000 1.124 301 H CB 2.518 32.370 29.762 0.150 0.000 1.850 301 H HN 0.390 nan 8.280 nan 0.000 0.549 302 P HA -0.028 nan 4.420 nan 0.000 0.271 302 P C 0.878 178.239 177.300 0.103 0.000 1.218 302 P CA 0.053 63.221 63.100 0.114 0.000 0.780 302 P CB 0.801 32.556 31.700 0.092 0.000 0.901 303 S N 0.449 116.200 115.700 0.084 0.000 2.447 303 S HA -0.152 4.318 4.470 -0.000 0.000 0.233 303 S C 1.529 176.164 174.600 0.059 0.000 1.006 303 S CA 1.727 59.971 58.200 0.074 0.000 0.957 303 S CB -1.657 61.600 63.200 0.095 0.000 0.773 303 S HN 0.572 nan 8.310 nan 0.000 0.507 304 T N -0.043 114.543 114.554 0.054 0.000 3.007 304 T HA 0.174 4.524 4.350 -0.000 0.000 0.270 304 T C 1.585 176.298 174.700 0.021 0.000 1.107 304 T CA 0.478 62.601 62.100 0.038 0.000 1.118 304 T CB -0.340 68.549 68.868 0.035 0.000 0.889 304 T HN 0.323 nan 8.240 nan 0.000 0.506 305 I N 2.517 123.096 120.570 0.015 0.000 2.685 305 I HA 0.001 4.171 4.170 -0.000 0.000 0.251 305 I C 2.982 179.017 176.117 -0.138 0.000 1.102 305 I CA 1.639 62.907 61.300 -0.053 0.000 1.442 305 I CB -1.545 36.443 38.000 -0.020 0.000 1.194 305 I HN 0.442 nan 8.210 nan 0.000 0.448 306 T N -0.452 114.071 114.554 -0.052 0.000 2.833 306 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 306 T C 1.644 176.315 174.700 -0.048 0.000 1.054 306 T CA 1.279 63.347 62.100 -0.053 0.000 1.135 306 T CB -0.475 68.397 68.868 0.008 0.000 0.869 306 T HN 0.116 nan 8.240 nan 0.000 0.466 307 N N 1.466 120.162 118.700 -0.006 0.000 2.205 307 N HA -0.032 4.708 4.740 -0.000 0.000 0.186 307 N C 1.812 177.323 175.510 0.002 0.000 1.015 307 N CA 0.983 54.047 53.050 0.022 0.000 0.862 307 N CB -0.149 38.369 38.487 0.051 0.000 0.986 307 N HN 0.409 nan 8.380 nan 0.000 0.429 308 K N 0.652 121.040 120.400 -0.020 0.000 2.211 308 K HA 0.122 4.442 4.320 -0.000 0.000 0.201 308 K C 1.617 178.152 176.600 -0.108 0.000 1.052 308 K CA 0.541 56.837 56.287 0.014 0.000 0.973 308 K CB 0.182 32.769 32.500 0.145 0.000 0.766 308 K HN 0.094 nan 8.250 nan 0.000 0.466 309 K N 0.239 120.447 120.400 -0.319 0.000 2.186 309 K HA 0.014 4.334 4.320 -0.000 0.000 0.202 309 K C 1.344 177.827 176.600 -0.195 0.000 1.052 309 K CA 0.657 56.622 56.287 -0.536 0.000 0.965 309 K CB 0.030 31.799 32.500 -1.219 0.000 0.746 309 K HN 0.257 nan 8.250 nan 0.000 0.457 310 C N -0.144 119.108 119.300 -0.080 0.000 3.421 310 C HA 0.371 4.831 4.460 -0.000 0.000 0.194 310 C C -1.535 173.455 174.990 -0.000 0.000 1.418 310 C CA -1.561 57.459 59.018 0.004 0.000 1.226 310 C CB 0.758 28.532 27.740 0.057 0.000 1.875 310 C HN 0.065 nan 8.230 nan 0.000 0.561 311 P HA -0.187 nan 4.420 nan 0.000 0.216 311 P C 1.519 178.845 177.300 0.044 0.000 1.150 311 P CA 1.855 64.974 63.100 0.032 0.000 0.837 311 P CB 0.255 31.976 31.700 0.034 0.000 0.786 312 Q N -0.030 119.791 119.800 0.035 0.000 2.119 312 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 312 Q C 2.146 178.167 176.000 0.035 0.000 0.972 312 Q CA 1.124 56.951 55.803 0.040 0.000 0.847 312 Q CB -0.547 28.210 28.738 0.032 0.000 0.903 312 Q HN 0.297 nan 8.270 nan 0.000 0.433 313 K N 0.171 120.580 120.400 0.015 0.000 2.057 313 K HA -0.016 4.304 4.320 -0.000 0.000 0.207 313 K C 1.970 178.564 176.600 -0.011 0.000 1.049 313 K CA 0.797 57.080 56.287 -0.007 0.000 0.931 313 K CB -0.147 32.328 32.500 -0.042 0.000 0.714 313 K HN 0.226 nan 8.250 nan 0.000 0.440 314 M N 0.571 120.161 119.600 -0.016 0.000 2.117 314 M HA -0.086 4.394 4.480 -0.000 0.000 0.262 314 M C 2.331 178.670 176.300 0.065 0.000 1.065 314 M CA 1.299 56.573 55.300 -0.043 0.000 1.114 314 M CB -0.936 31.679 32.600 0.025 0.000 1.361 314 M HN 0.053 nan 8.290 nan 0.000 0.408 315 L N -0.428 120.882 121.223 0.145 0.000 2.093 315 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 315 L C 2.570 179.534 176.870 0.156 0.000 1.085 315 L CA 1.127 56.092 54.840 0.208 0.000 0.755 315 L CB -0.589 41.554 42.059 0.141 0.000 0.904 315 L HN 0.381 nan 8.230 nan 0.000 0.435 316 Q N -0.825 119.033 119.800 0.097 0.000 2.084 316 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 316 Q C 2.139 178.179 176.000 0.068 0.000 0.978 316 Q CA 1.823 57.669 55.803 0.072 0.000 0.844 316 Q CB -0.249 28.521 28.738 0.053 0.000 0.898 316 Q HN 0.411 nan 8.270 nan 0.000 0.426 317 F N 0.070 119.950 119.950 -0.117 0.000 2.102 317 F HA -0.268 4.258 4.527 -0.000 0.000 0.298 317 F C 1.647 177.341 175.800 -0.176 0.000 1.105 317 F CA 1.372 59.239 58.000 -0.222 0.000 1.239 317 F CB -0.202 38.552 39.000 -0.411 0.000 0.991 317 F HN 0.015 nan 8.300 nan 0.000 0.474 318 Y N 1.053 121.385 120.300 0.053 0.000 2.242 318 Y HA -0.151 4.399 4.550 0.000 0.000 0.291 318 Y C 2.439 178.316 175.900 -0.038 0.000 1.137 318 Y CA 1.618 59.707 58.100 -0.018 0.000 1.181 318 Y CB -1.007 37.507 38.460 0.089 0.000 0.989 318 Y HN 0.223 nan 8.280 nan 0.000 0.527 319 E N -0.532 119.748 120.200 0.134 0.000 2.150 319 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 319 E C 1.320 177.938 176.600 0.030 0.000 0.985 319 E CA 1.233 57.678 56.400 0.075 0.000 0.814 319 E CB -0.221 29.515 29.700 0.061 0.000 0.752 319 E HN 0.343 nan 8.360 nan 0.000 0.466 320 S N -0.192 115.501 115.700 -0.011 0.000 2.699 320 S HA 0.127 4.597 4.470 -0.000 0.000 0.251 320 S C -0.328 174.282 174.600 0.017 0.000 1.179 320 S CA -0.374 57.816 58.200 -0.017 0.000 1.200 320 S CB -0.115 63.065 63.200 -0.034 0.000 0.848 320 S HN 0.252 nan 8.310 nan 0.000 0.472 321 H N -1.136 117.838 119.070 -0.159 0.000 5.944 321 H HA 0.403 4.959 4.556 -0.000 0.000 0.850 321 H C -1.248 174.035 175.328 -0.074 0.000 1.940 321 H CA -0.175 55.767 56.048 -0.177 0.000 1.426 321 H CB -0.540 28.986 29.762 -0.394 0.000 4.405 321 H HN 0.444 nan 8.280 nan 0.000 0.695 322 L N 0.000 121.216 121.223 -0.012 0.000 2.949 322 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 322 L CA 0.000 54.841 54.840 0.001 0.000 0.813 322 L CB 0.000 42.069 42.059 0.017 0.000 0.961 322 L HN 0.000 nan 8.230 nan 0.000 0.502