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 1dgr_1_V DATA FIRST_RESID 246 DATA SEQUENCE DKPFNLRSRD PIYSNNYGKL YEITPEKNSQ LRDLDILLNC LQMNEGALFV DATA SEQUENCE PHYNSRATVI LVANEGRAEV ELVGLE 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 246 D HA 0.000 nan 4.640 nan 0.000 0.000 246 D C 0.000 176.335 176.300 0.058 0.000 0.000 246 D CA 0.000 54.024 54.000 0.040 0.000 0.000 246 D CB 0.000 40.829 40.800 0.049 0.000 0.000 247 K N 0.988 121.432 120.400 0.074 0.000 2.211 247 K HA 0.694 5.014 4.320 -0.001 0.000 0.237 247 K C -2.419 174.268 176.600 0.144 0.000 1.002 247 K CA -1.655 54.681 56.287 0.081 0.000 0.885 247 K CB 1.086 33.622 32.500 0.060 0.000 1.136 247 K HN 0.022 nan 8.250 nan 0.000 0.448 248 P HA 0.098 nan 4.420 nan 0.000 0.272 248 P C -1.142 176.254 177.300 0.160 0.000 1.223 248 P CA -0.090 63.049 63.100 0.065 0.000 0.784 248 P CB 0.252 31.939 31.700 -0.021 0.000 0.923 249 F N -1.013 118.928 119.950 -0.015 0.000 2.578 249 F HA 0.539 5.066 4.527 -0.001 0.000 0.311 249 F C -0.637 175.147 175.800 -0.027 0.000 1.094 249 F CA -1.146 56.843 58.000 -0.018 0.000 0.923 249 F CB 1.384 40.376 39.000 -0.013 0.000 1.230 249 F HN 0.091 nan 8.300 nan 0.000 0.450 250 N N 3.116 121.845 118.700 0.049 0.000 2.509 250 N HA 0.324 5.064 4.740 -0.001 0.000 0.287 250 N C 0.721 176.229 175.510 -0.004 0.000 1.121 250 N CA -0.455 52.558 53.050 -0.062 0.000 0.977 250 N CB 1.730 40.180 38.487 -0.062 0.000 1.167 250 N HN 0.949 nan 8.380 nan 0.000 0.476 251 L N 2.384 123.557 121.223 -0.083 0.000 2.131 251 L HA -0.050 4.290 4.340 -0.001 0.000 0.210 251 L C 1.612 178.396 176.870 -0.143 0.000 1.092 251 L CA 1.124 55.936 54.840 -0.047 0.000 0.759 251 L CB -0.107 41.905 42.059 -0.078 0.000 0.903 251 L HN 0.424 nan 8.230 nan 0.000 0.435 252 R N -0.554 119.758 120.500 -0.313 0.000 2.466 252 R HA 0.051 4.391 4.340 -0.001 0.000 0.279 252 R C 2.062 178.245 176.300 -0.194 0.000 0.976 252 R CA 0.393 56.136 56.100 -0.594 0.000 1.081 252 R CB 0.200 29.973 30.300 -0.879 0.000 1.215 252 R HN 0.322 nan 8.270 nan 0.000 0.546 253 S N 0.038 115.706 115.700 -0.053 0.000 2.447 253 S HA -0.042 4.427 4.470 -0.001 0.000 0.233 253 S C 0.930 175.562 174.600 0.053 0.000 1.006 253 S CA 0.379 58.587 58.200 0.013 0.000 0.957 253 S CB 0.114 63.344 63.200 0.050 0.000 0.773 253 S HN 0.205 nan 8.310 nan 0.000 0.507 254 R N 0.742 121.299 120.500 0.095 0.000 2.856 254 R HA 0.516 4.856 4.340 -0.001 0.000 0.258 254 R C -1.245 175.160 176.300 0.174 0.000 1.066 254 R CA -0.985 55.177 56.100 0.104 0.000 1.045 254 R CB 0.342 30.690 30.300 0.080 0.000 1.178 254 R HN 0.115 nan 8.270 nan 0.000 0.499 255 D N 2.602 123.062 120.400 0.099 0.000 2.399 255 D HA 0.093 4.733 4.640 -0.001 0.000 0.241 255 D C -1.933 174.355 176.300 -0.020 0.000 1.133 255 D CA -1.002 53.036 54.000 0.064 0.000 0.890 255 D CB 0.464 41.267 40.800 0.005 0.000 1.201 255 D HN 0.213 nan 8.370 nan 0.000 0.432 256 P HA 0.073 nan 4.420 nan 0.000 0.272 256 P C 0.868 177.979 177.300 -0.316 0.000 1.223 256 P CA -0.176 62.606 63.100 -0.530 0.000 0.784 256 P CB 0.744 31.941 31.700 -0.839 0.000 0.923 257 I N -1.981 118.357 120.570 -0.388 0.000 3.226 257 I HA 0.140 4.310 4.170 -0.001 0.000 0.277 257 I C -0.184 175.640 176.117 -0.488 0.000 1.243 257 I CA 0.495 61.514 61.300 -0.468 0.000 1.459 257 I CB -0.326 37.277 38.000 -0.661 0.000 1.093 257 I HN 0.027 nan 8.210 nan 0.000 0.453 258 Y N 0.841 121.050 120.300 -0.152 0.000 2.332 258 Y HA 0.620 5.170 4.550 -0.001 0.000 0.325 258 Y C -0.368 175.425 175.900 -0.180 0.000 1.054 258 Y CA -1.527 56.490 58.100 -0.137 0.000 1.119 258 Y CB 1.607 39.987 38.460 -0.133 0.000 1.168 258 Y HN -0.078 nan 8.280 nan 0.000 0.439 259 S N 3.213 118.921 115.700 0.014 0.000 2.594 259 S HA 0.731 5.201 4.470 -0.001 0.000 0.296 259 S C -0.971 173.623 174.600 -0.010 0.000 1.124 259 S CA -0.361 57.811 58.200 -0.046 0.000 1.011 259 S CB 0.715 63.868 63.200 -0.078 0.000 1.016 259 S HN 0.719 nan 8.310 nan 0.000 0.485 260 N N 2.143 120.837 118.700 -0.011 0.000 3.439 260 N HA 0.474 5.214 4.740 -0.001 0.000 0.343 260 N C 0.173 175.665 175.510 -0.031 0.000 1.597 260 N CA -0.698 52.365 53.050 0.023 0.000 0.733 260 N CB 0.668 39.224 38.487 0.115 0.000 1.973 260 N HN 0.674 nan 8.380 nan 0.000 0.646 261 N N -1.192 117.456 118.700 -0.085 0.000 2.282 261 N HA 0.125 4.865 4.740 -0.001 0.000 0.185 261 N C 0.309 175.577 175.510 -0.403 0.000 1.099 261 N CA 0.280 53.162 53.050 -0.280 0.000 0.878 261 N CB 0.761 38.984 38.487 -0.440 0.000 0.993 261 N HN 0.381 nan 8.380 nan 0.000 0.481 262 Y N -0.191 120.085 120.300 -0.040 0.000 2.524 262 Y HA 0.380 4.930 4.550 -0.000 0.000 0.270 262 Y C 1.301 177.162 175.900 -0.065 0.000 1.094 262 Y CA -0.051 58.023 58.100 -0.044 0.000 1.276 262 Y CB 0.860 39.295 38.460 -0.042 0.000 1.130 262 Y HN -0.117 nan 8.280 nan 0.000 0.536 263 G N -0.374 108.454 108.800 0.048 0.000 2.506 263 G HA2 0.560 4.519 3.960 -0.001 0.000 0.292 263 G HA3 0.560 4.519 3.960 -0.001 0.000 0.292 263 G C -1.813 173.037 174.900 -0.083 0.000 1.425 263 G CA -1.109 43.966 45.100 -0.042 0.000 0.788 263 G HN -0.129 nan 8.290 nan 0.000 0.490 264 K N -0.651 119.683 120.400 -0.110 0.000 2.469 264 K HA 0.665 4.984 4.320 -0.001 0.000 0.254 264 K C -1.779 174.711 176.600 -0.183 0.000 0.939 264 K CA -0.838 55.349 56.287 -0.165 0.000 0.812 264 K CB 3.009 35.398 32.500 -0.184 0.000 1.301 264 K HN 0.349 nan 8.250 nan 0.000 0.433 265 L N 2.757 123.839 121.223 -0.235 0.000 2.404 265 L HA 0.436 4.775 4.340 -0.001 0.000 0.272 265 L C -1.821 174.890 176.870 -0.266 0.000 0.980 265 L CA -0.379 54.376 54.840 -0.140 0.000 0.836 265 L CB 0.890 42.967 42.059 0.030 0.000 1.238 265 L HN 0.499 nan 8.230 nan 0.000 0.408 266 Y N 3.103 123.383 120.300 -0.034 0.000 2.342 266 Y HA 0.646 5.196 4.550 -0.001 0.000 0.334 266 Y C 0.070 175.954 175.900 -0.026 0.000 1.067 266 Y CA -0.260 57.818 58.100 -0.037 0.000 1.128 266 Y CB 1.657 40.110 38.460 -0.010 0.000 1.200 266 Y HN 0.581 nan 8.280 nan 0.000 0.464 267 E N 3.381 123.641 120.200 0.100 0.000 2.290 267 E HA 0.570 4.920 4.350 -0.001 0.000 0.274 267 E C -1.851 174.785 176.600 0.060 0.000 0.889 267 E CA -0.489 55.949 56.400 0.063 0.000 0.760 267 E CB 1.343 31.037 29.700 -0.009 0.000 1.206 267 E HN 0.612 nan 8.360 nan 0.000 0.419 268 I N 3.973 124.589 120.570 0.077 0.000 2.410 268 I HA 0.307 4.476 4.170 -0.001 0.000 0.286 268 I C 0.057 176.193 176.117 0.032 0.000 1.009 268 I CA -0.696 60.638 61.300 0.056 0.000 1.111 268 I CB 1.781 39.846 38.000 0.109 0.000 1.262 268 I HN 0.554 nan 8.210 nan 0.000 0.443 269 T N 2.677 117.230 114.554 -0.001 0.000 2.944 269 T HA 0.412 4.762 4.350 -0.001 0.000 0.284 269 T C -1.736 172.947 174.700 -0.028 0.000 1.010 269 T CA -1.992 60.105 62.100 -0.004 0.000 1.025 269 T CB 1.802 70.667 68.868 -0.006 0.000 1.079 269 T HN 0.350 nan 8.240 nan 0.000 0.516 270 P HA -0.056 nan 4.420 nan 0.000 0.225 270 P C 0.771 178.046 177.300 -0.042 0.000 1.148 270 P CA 0.968 64.048 63.100 -0.033 0.000 0.779 270 P CB 0.194 31.887 31.700 -0.013 0.000 0.780 271 E N 0.666 120.846 120.200 -0.032 0.000 2.150 271 E HA -0.103 4.247 4.350 -0.001 0.000 0.193 271 E C 1.617 178.190 176.600 -0.046 0.000 0.985 271 E CA 1.216 57.597 56.400 -0.032 0.000 0.814 271 E CB -0.420 29.266 29.700 -0.022 0.000 0.752 271 E HN 0.366 nan 8.360 nan 0.000 0.466 272 K N -0.007 120.359 120.400 -0.057 0.000 2.374 272 K HA 0.156 4.476 4.320 -0.001 0.000 0.196 272 K C 0.133 176.662 176.600 -0.118 0.000 1.023 272 K CA -0.063 56.182 56.287 -0.070 0.000 1.103 272 K CB 0.403 32.870 32.500 -0.055 0.000 0.848 272 K HN -0.077 nan 8.250 nan 0.000 0.528 273 N N 0.465 119.075 118.700 -0.150 0.000 2.549 273 N HA -0.004 4.735 4.740 -0.001 0.000 0.290 273 N C 0.410 175.803 175.510 -0.196 0.000 1.122 273 N CA 0.045 52.945 53.050 -0.250 0.000 0.885 273 N CB 1.706 39.926 38.487 -0.445 0.000 1.455 273 N HN -0.005 nan 8.380 nan 0.000 0.521 274 S N 3.229 118.835 115.700 -0.157 0.000 2.365 274 S HA -0.261 4.209 4.470 -0.001 0.000 0.225 274 S C 1.423 175.970 174.600 -0.088 0.000 1.039 274 S CA 1.204 59.345 58.200 -0.099 0.000 1.033 274 S CB -0.283 62.874 63.200 -0.073 0.000 0.887 274 S HN 0.702 nan 8.310 nan 0.000 0.447 275 Q N 0.834 120.566 119.800 -0.113 0.000 2.096 275 Q HA 0.004 4.343 4.340 -0.001 0.000 0.204 275 Q C 2.383 178.367 176.000 -0.027 0.000 0.982 275 Q CA 1.653 57.429 55.803 -0.044 0.000 0.850 275 Q CB -0.470 28.274 28.738 0.010 0.000 0.901 275 Q HN 0.586 nan 8.270 nan 0.000 0.422 276 L N 0.421 121.595 121.223 -0.081 0.000 2.156 276 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 276 L C 2.525 179.384 176.870 -0.020 0.000 1.095 276 L CA 1.065 55.889 54.840 -0.028 0.000 0.770 276 L CB -0.391 41.637 42.059 -0.051 0.000 0.914 276 L HN 0.265 nan 8.230 nan 0.000 0.439 277 R N -0.484 119.992 120.500 -0.039 0.000 2.189 277 R HA -0.115 4.225 4.340 -0.001 0.000 0.223 277 R C 1.268 177.562 176.300 -0.010 0.000 1.092 277 R CA 1.292 57.378 56.100 -0.023 0.000 0.989 277 R CB -0.482 29.800 30.300 -0.030 0.000 0.876 277 R HN 0.283 nan 8.270 nan 0.000 0.457 278 D N 1.357 121.752 120.400 -0.008 0.000 2.183 278 D HA -0.059 4.580 4.640 -0.001 0.000 0.203 278 D C 1.841 178.147 176.300 0.009 0.000 0.969 278 D CA 1.087 55.088 54.000 0.001 0.000 0.842 278 D CB 0.115 40.917 40.800 0.004 0.000 0.957 278 D HN 0.332 nan 8.370 nan 0.000 0.484 279 L N -0.005 121.227 121.223 0.015 0.000 2.567 279 L HA 0.054 4.393 4.340 -0.001 0.000 0.225 279 L C 0.297 177.180 176.870 0.021 0.000 1.119 279 L CA -0.077 54.776 54.840 0.022 0.000 0.871 279 L CB -0.015 42.065 42.059 0.034 0.000 1.036 279 L HN -0.119 nan 8.230 nan 0.000 0.459 280 D N 0.745 121.155 120.400 0.016 0.000 2.723 280 D HA -0.189 4.451 4.640 -0.001 0.000 0.236 280 D C -0.400 175.915 176.300 0.025 0.000 1.138 280 D CA 0.507 54.517 54.000 0.016 0.000 0.676 280 D CB -0.527 40.282 40.800 0.016 0.000 1.069 280 D HN 0.012 nan 8.370 nan 0.000 0.430 281 I N 0.573 121.161 120.570 0.031 0.000 2.648 281 I HA 0.517 4.687 4.170 -0.001 0.000 0.304 281 I C 0.566 176.713 176.117 0.049 0.000 1.009 281 I CA -1.052 60.274 61.300 0.044 0.000 1.114 281 I CB 1.575 39.609 38.000 0.057 0.000 1.293 281 I HN 0.231 nan 8.210 nan 0.000 0.449 282 L N 5.420 126.677 121.223 0.058 0.000 2.381 282 L HA 0.705 5.045 4.340 -0.001 0.000 0.268 282 L C -1.935 174.985 176.870 0.084 0.000 0.997 282 L CA -0.589 54.289 54.840 0.063 0.000 0.818 282 L CB 2.404 44.495 42.059 0.054 0.000 1.310 282 L HN 0.452 nan 8.230 nan 0.000 0.416 283 L N 3.851 125.136 121.223 0.103 0.000 2.365 283 L HA 0.602 4.942 4.340 -0.001 0.000 0.273 283 L C -1.160 175.777 176.870 0.111 0.000 1.000 283 L CA -0.629 54.278 54.840 0.112 0.000 0.819 283 L CB 2.149 44.296 42.059 0.146 0.000 1.284 283 L HN 0.824 nan 8.230 nan 0.000 0.418 284 N N 0.831 119.595 118.700 0.106 0.000 2.396 284 N HA 0.425 5.164 4.740 -0.001 0.000 0.275 284 N C -1.440 174.144 175.510 0.123 0.000 1.218 284 N CA -0.647 52.477 53.050 0.123 0.000 0.812 284 N CB 1.814 40.378 38.487 0.128 0.000 1.592 284 N HN 0.468 nan 8.380 nan 0.000 0.480 285 C N 1.728 121.122 119.300 0.157 0.000 2.322 285 C HA 0.755 5.215 4.460 -0.001 0.000 0.324 285 C C -0.888 174.213 174.990 0.186 0.000 1.284 285 C CA -0.714 58.392 59.018 0.146 0.000 1.606 285 C CB -0.509 27.292 27.740 0.101 0.000 2.251 285 C HN 0.747 nan 8.230 nan 0.000 0.502 286 L N 6.115 127.416 121.223 0.131 0.000 2.305 286 L HA 0.558 4.898 4.340 -0.001 0.000 0.284 286 L C -0.567 176.344 176.870 0.069 0.000 1.013 286 L CA 0.438 55.334 54.840 0.092 0.000 0.819 286 L CB 1.386 43.508 42.059 0.105 0.000 1.227 286 L HN 0.753 nan 8.230 nan 0.000 0.417 287 Q N 6.376 126.202 119.800 0.043 0.000 2.310 287 Q HA 0.649 4.988 4.340 -0.001 0.000 0.270 287 Q C -1.298 174.699 176.000 -0.005 0.000 1.025 287 Q CA -0.356 55.470 55.803 0.039 0.000 0.772 287 Q CB 2.457 31.243 28.738 0.079 0.000 1.253 287 Q HN 0.633 nan 8.270 nan 0.000 0.450 288 M N 1.670 121.272 119.600 0.004 0.000 2.518 288 M HA 0.456 4.936 4.480 -0.001 0.000 0.300 288 M C -0.798 175.516 176.300 0.024 0.000 1.175 288 M CA -1.020 54.282 55.300 0.004 0.000 0.890 288 M CB 2.022 34.626 32.600 0.006 0.000 1.710 288 M HN 0.470 nan 8.290 nan 0.000 0.453 289 N N 1.842 120.562 118.700 0.033 0.000 2.524 289 N HA 0.118 4.857 4.740 -0.001 0.000 0.283 289 N C -0.616 174.925 175.510 0.052 0.000 1.142 289 N CA -0.287 52.780 53.050 0.029 0.000 0.984 289 N CB 1.059 39.548 38.487 0.003 0.000 1.155 289 N HN 0.654 nan 8.380 nan 0.000 0.467 290 E N 0.230 120.453 120.200 0.040 0.000 2.608 290 E HA 0.036 4.386 4.350 -0.001 0.000 0.259 290 E C 0.810 177.448 176.600 0.064 0.000 0.951 290 E CA 0.806 57.233 56.400 0.045 0.000 0.945 290 E CB -0.060 29.659 29.700 0.032 0.000 0.916 290 E HN 0.777 nan 8.360 nan 0.000 0.477 291 G N 2.421 111.261 108.800 0.066 0.000 2.217 291 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.246 291 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.246 291 G C 0.307 175.264 174.900 0.094 0.000 0.990 291 G CA 0.044 45.190 45.100 0.076 0.000 0.627 291 G HN 0.981 nan 8.290 nan 0.000 0.522 292 A N -0.018 122.874 122.820 0.120 0.000 2.425 292 A HA 0.709 5.029 4.320 -0.001 0.000 0.249 292 A C -0.075 177.543 177.584 0.057 0.000 1.084 292 A CA 0.575 52.685 52.037 0.122 0.000 0.781 292 A CB 0.938 20.038 19.000 0.167 0.000 1.019 292 A HN 1.547 nan 8.150 nan 0.000 0.490 293 L N 2.573 123.800 121.223 0.006 0.000 2.356 293 L HA 0.596 4.936 4.340 -0.001 0.000 0.277 293 L C -1.168 175.773 176.870 0.117 0.000 0.996 293 L CA -0.453 54.417 54.840 0.050 0.000 0.822 293 L CB 1.347 43.411 42.059 0.007 0.000 1.256 293 L HN 0.601 nan 8.230 nan 0.000 0.413 294 F N 6.641 126.594 119.950 0.005 0.000 2.368 294 F HA 0.350 4.876 4.527 -0.000 0.000 0.362 294 F C 0.361 176.190 175.800 0.047 0.000 1.137 294 F CA -1.097 56.914 58.000 0.017 0.000 1.161 294 F CB 0.454 39.498 39.000 0.073 0.000 1.265 294 F HN 0.396 nan 8.300 nan 0.000 0.530 295 V N 4.971 125.045 119.914 0.265 0.000 3.209 295 V HA 0.142 4.261 4.120 -0.001 0.000 0.305 295 V C -2.257 173.892 176.094 0.092 0.000 1.127 295 V CA -1.458 60.906 62.300 0.107 0.000 1.235 295 V CB -0.658 31.194 31.823 0.049 0.000 0.987 295 V HN 0.574 nan 8.190 nan 0.000 0.499 296 P HA 0.209 nan 4.420 nan 0.000 0.263 296 P C -0.448 176.865 177.300 0.022 0.000 1.195 296 P CA 0.829 63.916 63.100 -0.023 0.000 0.762 296 P CB -0.018 31.674 31.700 -0.014 0.000 0.799 297 H N 1.332 120.328 119.070 -0.123 0.000 2.918 297 H HA 0.558 5.113 4.556 -0.000 0.000 0.303 297 H C -1.447 173.865 175.328 -0.026 0.000 1.380 297 H CA -0.855 55.111 56.048 -0.138 0.000 1.134 297 H CB 1.045 30.644 29.762 -0.272 0.000 1.842 297 H HN 0.449 nan 8.280 nan 0.000 0.533 298 Y N -0.759 119.506 120.300 -0.058 0.000 2.592 298 Y HA 0.467 5.017 4.550 -0.000 0.000 0.334 298 Y C -1.653 174.273 175.900 0.043 0.000 1.136 298 Y CA -1.164 56.882 58.100 -0.090 0.000 1.042 298 Y CB 1.132 39.540 38.460 -0.085 0.000 1.325 298 Y HN 0.558 nan 8.280 nan 0.000 0.457 299 N N 1.588 120.389 118.700 0.167 0.000 2.479 299 N HA 0.155 4.894 4.740 -0.001 0.000 0.285 299 N C 0.520 176.158 175.510 0.214 0.000 1.075 299 N CA 0.377 53.498 53.050 0.118 0.000 0.967 299 N CB 2.065 40.617 38.487 0.108 0.000 1.137 299 N HN 0.921 nan 8.380 nan 0.000 0.472 300 S N 2.714 118.504 115.700 0.150 0.000 2.368 300 S HA -0.059 4.411 4.470 -0.001 0.000 0.224 300 S C 1.323 175.994 174.600 0.119 0.000 1.029 300 S CA 0.706 59.017 58.200 0.184 0.000 0.988 300 S CB 0.139 63.413 63.200 0.124 0.000 0.838 300 S HN 0.586 nan 8.310 nan 0.000 0.462 301 R N 0.850 121.400 120.500 0.084 0.000 2.276 301 R HA 0.475 4.814 4.340 -0.001 0.000 0.195 301 R C 0.604 176.936 176.300 0.053 0.000 0.908 301 R CA 0.500 56.636 56.100 0.060 0.000 1.083 301 R CB 0.085 30.413 30.300 0.046 0.000 1.182 301 R HN 0.387 nan 8.270 nan 0.000 0.608 302 A N 1.781 124.636 122.820 0.058 0.000 2.401 302 A HA 0.348 4.668 4.320 -0.001 0.000 0.259 302 A C -0.246 177.371 177.584 0.054 0.000 1.103 302 A CA 0.177 52.246 52.037 0.053 0.000 0.789 302 A CB 0.562 19.595 19.000 0.056 0.000 1.035 302 A HN 0.017 nan 8.150 nan 0.000 0.491 303 T N 2.522 117.103 114.554 0.045 0.000 2.744 303 T HA 0.464 4.813 4.350 -0.001 0.000 0.291 303 T C -0.177 174.549 174.700 0.045 0.000 0.957 303 T CA -0.145 61.979 62.100 0.039 0.000 1.002 303 T CB 0.661 69.546 68.868 0.030 0.000 0.919 303 T HN 0.408 nan 8.240 nan 0.000 0.468 304 V N 5.507 125.450 119.914 0.049 0.000 2.427 304 V HA 0.457 4.577 4.120 -0.001 0.000 0.286 304 V C 0.139 176.263 176.094 0.050 0.000 1.034 304 V CA -0.843 61.491 62.300 0.057 0.000 0.893 304 V CB 1.521 33.391 31.823 0.077 0.000 0.982 304 V HN 0.792 nan 8.190 nan 0.000 0.452 305 I N 5.682 126.282 120.570 0.050 0.000 2.307 305 I HA 0.318 4.487 4.170 -0.001 0.000 0.287 305 I C -0.225 175.923 176.117 0.052 0.000 1.054 305 I CA -0.122 61.204 61.300 0.043 0.000 1.218 305 I CB 0.771 38.792 38.000 0.037 0.000 1.398 305 I HN 0.363 nan 8.210 nan 0.000 0.475 306 L N 6.960 128.216 121.223 0.055 0.000 2.305 306 L HA 0.438 4.778 4.340 -0.001 0.000 0.281 306 L C -0.414 176.488 176.870 0.053 0.000 1.085 306 L CA -0.529 54.350 54.840 0.065 0.000 0.813 306 L CB 1.559 43.664 42.059 0.077 0.000 1.157 306 L HN 0.291 nan 8.230 nan 0.000 0.436 307 V N 3.225 123.171 119.914 0.053 0.000 2.444 307 V HA 0.412 4.532 4.120 -0.001 0.000 0.294 307 V C 0.281 176.401 176.094 0.043 0.000 1.022 307 V CA -0.787 61.538 62.300 0.041 0.000 0.850 307 V CB 1.672 33.514 31.823 0.033 0.000 0.992 307 V HN 0.842 nan 8.190 nan 0.000 0.426 308 A N 3.350 126.193 122.820 0.038 0.000 2.376 308 A HA 0.342 4.661 4.320 -0.001 0.000 0.298 308 A C 0.903 178.504 177.584 0.028 0.000 1.271 308 A CA -0.099 51.961 52.037 0.037 0.000 0.926 308 A CB -0.259 18.761 19.000 0.034 0.000 1.141 308 A HN 0.869 nan 8.150 nan 0.000 0.539 309 N N 2.191 120.908 118.700 0.028 0.000 2.349 309 N HA 0.005 4.744 4.740 -0.001 0.000 0.180 309 N C 0.010 175.530 175.510 0.017 0.000 1.024 309 N CA 1.194 54.255 53.050 0.019 0.000 0.869 309 N CB 0.271 38.767 38.487 0.016 0.000 1.022 309 N HN 0.753 nan 8.380 nan 0.000 0.433 310 E N -0.991 119.221 120.200 0.021 0.000 2.290 310 E HA 0.520 4.869 4.350 -0.001 0.000 0.274 310 E C -0.632 175.982 176.600 0.023 0.000 0.889 310 E CA -0.498 55.913 56.400 0.018 0.000 0.760 310 E CB 2.050 31.759 29.700 0.015 0.000 1.206 310 E HN 0.396 nan 8.360 nan 0.000 0.419 311 G N 2.215 111.027 108.800 0.021 0.000 2.710 311 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.668 311 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.668 311 G C -0.905 174.011 174.900 0.027 0.000 1.320 311 G CA -0.934 44.180 45.100 0.024 0.000 0.860 311 G HN 0.451 nan 8.290 nan 0.000 0.538 312 R N -0.448 120.070 120.500 0.029 0.000 2.711 312 R HA 0.784 5.124 4.340 -0.001 0.000 0.284 312 R C 0.049 176.371 176.300 0.038 0.000 0.968 312 R CA -0.083 56.035 56.100 0.030 0.000 0.924 312 R CB 2.079 32.394 30.300 0.025 0.000 1.162 312 R HN 1.404 nan 8.270 nan 0.000 0.465 313 A N 1.883 124.728 122.820 0.041 0.000 2.393 313 A HA 0.378 4.698 4.320 -0.001 0.000 0.306 313 A C -1.051 176.560 177.584 0.045 0.000 1.050 313 A CA -0.769 51.298 52.037 0.051 0.000 0.724 313 A CB 1.317 20.357 19.000 0.065 0.000 1.248 313 A HN 0.748 nan 8.150 nan 0.000 0.424 314 E N 1.432 121.659 120.200 0.046 0.000 2.035 314 E HA 0.369 4.719 4.350 -0.001 0.000 0.271 314 E C -0.892 175.732 176.600 0.040 0.000 0.953 314 E CA -0.352 56.070 56.400 0.036 0.000 0.777 314 E CB 1.854 31.573 29.700 0.032 0.000 1.104 314 E HN 0.422 nan 8.360 nan 0.000 0.408 315 V N 3.140 123.073 119.914 0.033 0.000 2.532 315 V HA 0.312 4.431 4.120 -0.001 0.000 0.295 315 V C -0.769 175.330 176.094 0.008 0.000 1.041 315 V CA -0.389 61.928 62.300 0.027 0.000 0.926 315 V CB 1.630 33.471 31.823 0.030 0.000 0.992 315 V HN 0.621 nan 8.190 nan 0.000 0.457 316 E N 5.138 125.335 120.200 -0.005 0.000 2.220 316 E HA 0.408 4.758 4.350 -0.001 0.000 0.256 316 E C -1.574 175.004 176.600 -0.038 0.000 0.881 316 E CA -0.614 55.776 56.400 -0.017 0.000 0.766 316 E CB 2.089 31.781 29.700 -0.014 0.000 1.187 316 E HN 0.596 nan 8.360 nan 0.000 0.419 317 L N 4.087 125.289 121.223 -0.035 0.000 2.313 317 L HA 0.415 4.755 4.340 -0.001 0.000 0.283 317 L C -1.284 175.559 176.870 -0.044 0.000 1.013 317 L CA -0.729 54.082 54.840 -0.048 0.000 0.816 317 L CB 1.605 43.642 42.059 -0.037 0.000 1.236 317 L HN 0.239 nan 8.230 nan 0.000 0.419 318 V N 5.023 124.904 119.914 -0.055 0.000 2.394 318 V HA 0.873 4.992 4.120 -0.001 0.000 0.282 318 V C 0.596 176.657 176.094 -0.055 0.000 1.031 318 V CA -0.040 62.230 62.300 -0.051 0.000 0.881 318 V CB 0.989 32.780 31.823 -0.054 0.000 0.982 318 V HN 0.944 nan 8.190 nan 0.000 0.451 319 G N 3.654 112.426 108.800 -0.046 0.000 2.658 319 G HA2 0.749 4.709 3.960 -0.001 0.000 0.292 319 G HA3 0.749 4.709 3.960 -0.001 0.000 0.292 319 G C -1.591 173.283 174.900 -0.045 0.000 1.320 319 G CA -0.717 44.355 45.100 -0.047 0.000 0.933 319 G HN 0.567 nan 8.290 nan 0.000 0.476 320 L N 1.542 122.738 121.223 -0.045 0.000 2.388 320 L HA 0.389 4.729 4.340 -0.001 0.000 0.267 320 L C -0.540 176.311 176.870 -0.032 0.000 0.995 320 L CA -0.770 54.045 54.840 -0.041 0.000 0.864 320 L CB 1.604 43.633 42.059 -0.049 0.000 1.216 320 L HN 0.429 nan 8.230 nan 0.000 0.430 321 E N 0.000 120.184 120.200 -0.026 0.000 2.725 321 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 321 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 321 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 321 E HN 0.000 nan 8.360 nan 0.000 0.440