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_N 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 0.000 176.336 176.300 0.061 0.000 0.000 246 D CA 0.000 54.027 54.000 0.046 0.000 0.000 246 D CB 0.000 40.833 40.800 0.056 0.000 0.000 247 K N 1.079 121.525 120.400 0.077 0.000 2.211 247 K HA 0.677 4.997 4.320 0.000 0.000 0.237 247 K C -2.401 174.281 176.600 0.137 0.000 1.002 247 K CA -1.657 54.678 56.287 0.080 0.000 0.885 247 K CB 1.051 33.587 32.500 0.061 0.000 1.136 247 K HN 0.021 nan 8.250 nan 0.000 0.448 248 P HA 0.099 nan 4.420 nan 0.000 0.271 248 P C -1.148 176.233 177.300 0.135 0.000 1.218 248 P CA -0.076 63.050 63.100 0.043 0.000 0.780 248 P CB 0.257 31.938 31.700 -0.032 0.000 0.901 249 F N -0.691 119.251 119.950 -0.013 0.000 2.565 249 F HA 0.548 5.075 4.527 0.000 0.000 0.313 249 F C -0.511 175.274 175.800 -0.025 0.000 1.091 249 F CA -1.156 56.834 58.000 -0.017 0.000 0.915 249 F CB 1.359 40.352 39.000 -0.011 0.000 1.208 249 F HN 0.102 nan 8.300 nan 0.000 0.453 250 N N 2.925 121.673 118.700 0.079 0.000 2.509 250 N HA 0.322 5.062 4.740 0.000 0.000 0.287 250 N C 0.651 176.181 175.510 0.033 0.000 1.121 250 N CA -0.459 52.572 53.050 -0.031 0.000 0.977 250 N CB 1.695 40.154 38.487 -0.047 0.000 1.167 250 N HN 0.938 nan 8.380 nan 0.000 0.476 251 L N 2.209 123.405 121.223 -0.046 0.000 2.141 251 L HA -0.011 4.329 4.340 0.000 0.000 0.209 251 L C 1.676 178.488 176.870 -0.097 0.000 1.094 251 L CA 1.027 55.862 54.840 -0.008 0.000 0.763 251 L CB -0.092 41.944 42.059 -0.037 0.000 0.908 251 L HN 0.425 nan 8.230 nan 0.000 0.437 252 R N -0.458 119.878 120.500 -0.274 0.000 2.426 252 R HA 0.042 4.382 4.340 0.000 0.000 0.263 252 R C 2.098 178.278 176.300 -0.200 0.000 0.961 252 R CA 0.408 56.178 56.100 -0.551 0.000 1.086 252 R CB 0.154 29.967 30.300 -0.810 0.000 1.186 252 R HN 0.339 nan 8.270 nan 0.000 0.537 253 S N 0.086 115.754 115.700 -0.054 0.000 2.423 253 S HA -0.065 4.405 4.470 0.000 0.000 0.231 253 S C 0.958 175.582 174.600 0.040 0.000 1.014 253 S CA 0.493 58.697 58.200 0.007 0.000 0.965 253 S CB 0.099 63.329 63.200 0.050 0.000 0.785 253 S HN 0.211 nan 8.310 nan 0.000 0.495 254 R N 0.927 121.475 120.500 0.080 0.000 2.828 254 R HA 0.493 4.833 4.340 0.000 0.000 0.264 254 R C -1.239 175.161 176.300 0.167 0.000 1.022 254 R CA -0.952 55.205 56.100 0.094 0.000 1.021 254 R CB 0.423 30.766 30.300 0.071 0.000 1.163 254 R HN 0.124 nan 8.270 nan 0.000 0.494 255 D N 2.972 123.435 120.400 0.105 0.000 2.443 255 D HA 0.054 4.694 4.640 0.000 0.000 0.239 255 D C -1.914 174.403 176.300 0.027 0.000 1.136 255 D CA -0.873 53.183 54.000 0.092 0.000 0.879 255 D CB 0.410 41.224 40.800 0.024 0.000 1.195 255 D HN 0.216 nan 8.370 nan 0.000 0.443 256 P HA 0.034 nan 4.420 nan 0.000 0.269 256 P C 0.958 178.079 177.300 -0.300 0.000 1.215 256 P CA -0.138 62.662 63.100 -0.500 0.000 0.780 256 P CB 0.716 31.900 31.700 -0.860 0.000 0.898 257 I N -1.930 118.414 120.570 -0.377 0.000 3.226 257 I HA 0.113 4.283 4.170 0.000 0.000 0.277 257 I C -0.141 175.723 176.117 -0.421 0.000 1.243 257 I CA 0.588 61.624 61.300 -0.440 0.000 1.459 257 I CB -0.326 37.293 38.000 -0.636 0.000 1.093 257 I HN 0.027 nan 8.210 nan 0.000 0.453 258 Y N 0.840 121.044 120.300 -0.160 0.000 2.354 258 Y HA 0.646 5.196 4.550 0.000 0.000 0.330 258 Y C -0.333 175.458 175.900 -0.182 0.000 1.011 258 Y CA -1.602 56.414 58.100 -0.140 0.000 1.099 258 Y CB 1.743 40.122 38.460 -0.134 0.000 1.179 258 Y HN -0.088 nan 8.280 nan 0.000 0.442 259 S N 3.178 118.891 115.700 0.022 0.000 2.614 259 S HA 0.720 5.190 4.470 0.000 0.000 0.288 259 S C -1.063 173.533 174.600 -0.007 0.000 1.137 259 S CA -0.390 57.786 58.200 -0.039 0.000 0.992 259 S CB 0.674 63.835 63.200 -0.065 0.000 1.026 259 S HN 0.731 nan 8.310 nan 0.000 0.486 260 N N 1.978 120.672 118.700 -0.009 0.000 3.343 260 N HA 0.467 5.207 4.740 0.000 0.000 0.330 260 N C 0.133 175.617 175.510 -0.043 0.000 1.560 260 N CA -0.720 52.340 53.050 0.017 0.000 0.752 260 N CB 0.723 39.278 38.487 0.113 0.000 1.863 260 N HN 0.663 nan 8.380 nan 0.000 0.636 261 N N -1.077 117.550 118.700 -0.123 0.000 2.325 261 N HA 0.113 4.853 4.740 0.000 0.000 0.182 261 N C 0.283 175.553 175.510 -0.399 0.000 1.088 261 N CA 0.334 53.202 53.050 -0.304 0.000 0.879 261 N CB 0.699 38.901 38.487 -0.476 0.000 0.983 261 N HN 0.400 nan 8.380 nan 0.000 0.471 262 Y N -0.297 119.982 120.300 -0.035 0.000 2.522 262 Y HA 0.375 4.925 4.550 0.000 0.000 0.277 262 Y C 1.334 177.199 175.900 -0.059 0.000 1.104 262 Y CA -0.120 57.958 58.100 -0.038 0.000 1.260 262 Y CB 0.809 39.248 38.460 -0.035 0.000 1.151 262 Y HN -0.124 nan 8.280 nan 0.000 0.539 263 G N -0.305 108.531 108.800 0.060 0.000 2.576 263 G HA2 0.580 4.540 3.960 0.000 0.000 0.290 263 G HA3 0.580 4.540 3.960 0.000 0.000 0.290 263 G C -1.808 173.043 174.900 -0.081 0.000 1.442 263 G CA -1.082 43.997 45.100 -0.036 0.000 0.792 263 G HN -0.132 nan 8.290 nan 0.000 0.491 264 K N -0.709 119.622 120.400 -0.116 0.000 2.435 264 K HA 0.699 5.019 4.320 0.000 0.000 0.251 264 K C -1.814 174.653 176.600 -0.221 0.000 0.954 264 K CA -0.897 55.280 56.287 -0.183 0.000 0.820 264 K CB 3.035 35.413 32.500 -0.204 0.000 1.292 264 K HN 0.350 nan 8.250 nan 0.000 0.436 265 L N 2.337 123.382 121.223 -0.296 0.000 2.441 265 L HA 0.423 4.763 4.340 0.000 0.000 0.270 265 L C -1.891 174.768 176.870 -0.352 0.000 0.973 265 L CA -0.384 54.331 54.840 -0.209 0.000 0.842 265 L CB 0.994 43.030 42.059 -0.037 0.000 1.239 265 L HN 0.497 nan 8.230 nan 0.000 0.406 266 Y N 3.108 123.385 120.300 -0.038 0.000 2.330 266 Y HA 0.662 5.212 4.550 0.000 0.000 0.336 266 Y C 0.061 175.945 175.900 -0.026 0.000 1.036 266 Y CA -0.296 57.781 58.100 -0.038 0.000 1.125 266 Y CB 1.659 40.113 38.460 -0.011 0.000 1.194 266 Y HN 0.593 nan 8.280 nan 0.000 0.469 267 E N 3.508 123.761 120.200 0.088 0.000 2.290 267 E HA 0.579 4.929 4.350 0.000 0.000 0.274 267 E C -1.869 174.762 176.600 0.052 0.000 0.889 267 E CA -0.487 55.947 56.400 0.056 0.000 0.760 267 E CB 1.362 31.052 29.700 -0.016 0.000 1.206 267 E HN 0.629 nan 8.360 nan 0.000 0.419 268 I N 3.727 124.340 120.570 0.071 0.000 2.406 268 I HA 0.344 4.514 4.170 0.000 0.000 0.290 268 I C -0.001 176.129 176.117 0.022 0.000 0.999 268 I CA -0.688 60.638 61.300 0.044 0.000 1.124 268 I CB 1.904 39.955 38.000 0.084 0.000 1.289 268 I HN 0.560 nan 8.210 nan 0.000 0.441 269 T N 2.423 116.970 114.554 -0.011 0.000 2.950 269 T HA 0.426 4.776 4.350 0.000 0.000 0.288 269 T C -1.823 172.856 174.700 -0.035 0.000 1.035 269 T CA -2.061 60.033 62.100 -0.010 0.000 1.028 269 T CB 1.919 70.781 68.868 -0.010 0.000 1.109 269 T HN 0.353 nan 8.240 nan 0.000 0.514 270 P HA -0.086 nan 4.420 nan 0.000 0.223 270 P C 0.775 178.049 177.300 -0.044 0.000 1.144 270 P CA 1.040 64.119 63.100 -0.035 0.000 0.783 270 P CB 0.204 31.896 31.700 -0.013 0.000 0.771 271 E N 0.476 120.655 120.200 -0.035 0.000 2.152 271 E HA -0.095 4.255 4.350 0.000 0.000 0.192 271 E C 1.534 178.105 176.600 -0.048 0.000 0.983 271 E CA 1.166 57.546 56.400 -0.035 0.000 0.818 271 E CB -0.361 29.324 29.700 -0.024 0.000 0.758 271 E HN 0.364 nan 8.360 nan 0.000 0.467 272 K N -0.068 120.294 120.400 -0.063 0.000 2.373 272 K HA 0.178 4.498 4.320 0.000 0.000 0.202 272 K C 0.034 176.557 176.600 -0.129 0.000 1.025 272 K CA -0.095 56.145 56.287 -0.078 0.000 1.115 272 K CB 0.499 32.961 32.500 -0.065 0.000 0.858 272 K HN -0.091 nan 8.250 nan 0.000 0.525 273 N N 0.502 119.108 118.700 -0.156 0.000 2.572 273 N HA -0.014 4.726 4.740 0.000 0.000 0.287 273 N C 0.420 175.818 175.510 -0.188 0.000 1.136 273 N CA 0.072 52.970 53.050 -0.253 0.000 0.900 273 N CB 1.685 39.895 38.487 -0.461 0.000 1.484 273 N HN 0.006 nan 8.380 nan 0.000 0.526 274 S N 3.170 118.783 115.700 -0.145 0.000 2.365 274 S HA -0.261 4.209 4.470 0.000 0.000 0.225 274 S C 1.416 175.972 174.600 -0.073 0.000 1.039 274 S CA 1.214 59.361 58.200 -0.088 0.000 1.033 274 S CB -0.264 62.898 63.200 -0.062 0.000 0.887 274 S HN 0.698 nan 8.310 nan 0.000 0.447 275 Q N 0.890 120.636 119.800 -0.090 0.000 2.061 275 Q HA -0.021 4.319 4.340 0.000 0.000 0.204 275 Q C 2.419 178.415 176.000 -0.007 0.000 0.984 275 Q CA 1.745 57.536 55.803 -0.020 0.000 0.846 275 Q CB -0.494 28.275 28.738 0.051 0.000 0.902 275 Q HN 0.585 nan 8.270 nan 0.000 0.421 276 L N 0.491 121.681 121.223 -0.056 0.000 2.201 276 L HA -0.140 4.200 4.340 0.000 0.000 0.212 276 L C 2.597 179.460 176.870 -0.013 0.000 1.105 276 L CA 1.066 55.898 54.840 -0.012 0.000 0.775 276 L CB -0.426 41.611 42.059 -0.037 0.000 0.913 276 L HN 0.272 nan 8.230 nan 0.000 0.440 277 R N -0.319 120.161 120.500 -0.033 0.000 2.189 277 R HA -0.114 4.226 4.340 0.000 0.000 0.218 277 R C 1.300 177.597 176.300 -0.006 0.000 1.074 277 R CA 1.284 57.372 56.100 -0.020 0.000 0.991 277 R CB -0.378 29.905 30.300 -0.029 0.000 0.883 277 R HN 0.282 nan 8.270 nan 0.000 0.457 278 D N 1.372 121.770 120.400 -0.003 0.000 2.144 278 D HA -0.085 4.555 4.640 0.000 0.000 0.200 278 D C 1.895 178.202 176.300 0.012 0.000 0.978 278 D CA 1.161 55.164 54.000 0.005 0.000 0.833 278 D CB 0.095 40.900 40.800 0.008 0.000 0.961 278 D HN 0.342 nan 8.370 nan 0.000 0.470 279 L N -0.027 121.207 121.223 0.018 0.000 2.529 279 L HA 0.035 4.375 4.340 0.000 0.000 0.223 279 L C 0.402 177.285 176.870 0.023 0.000 1.113 279 L CA -0.023 54.831 54.840 0.024 0.000 0.861 279 L CB -0.024 42.057 42.059 0.037 0.000 1.012 279 L HN -0.109 nan 8.230 nan 0.000 0.461 280 D N 0.332 120.742 120.400 0.018 0.000 2.870 280 D HA -0.185 4.455 4.640 0.000 0.000 0.228 280 D C -0.272 176.043 176.300 0.026 0.000 1.147 280 D CA 0.497 54.507 54.000 0.017 0.000 0.757 280 D CB -0.504 40.305 40.800 0.016 0.000 1.091 280 D HN -0.006 nan 8.370 nan 0.000 0.429 281 I N 0.627 121.217 120.570 0.033 0.000 2.707 281 I HA 0.527 4.698 4.170 0.000 0.000 0.309 281 I C 0.642 176.788 176.117 0.049 0.000 1.001 281 I CA -1.000 60.327 61.300 0.045 0.000 1.129 281 I CB 1.523 39.559 38.000 0.059 0.000 1.308 281 I HN 0.238 nan 8.210 nan 0.000 0.466 282 L N 5.212 126.470 121.223 0.059 0.000 2.408 282 L HA 0.676 5.016 4.340 0.000 0.000 0.268 282 L C -1.961 174.959 176.870 0.084 0.000 0.986 282 L CA -0.567 54.310 54.840 0.063 0.000 0.820 282 L CB 2.371 44.461 42.059 0.053 0.000 1.303 282 L HN 0.434 nan 8.230 nan 0.000 0.411 283 L N 3.718 125.004 121.223 0.104 0.000 2.354 283 L HA 0.643 4.983 4.340 0.000 0.000 0.269 283 L C -1.063 175.875 176.870 0.113 0.000 1.005 283 L CA -0.643 54.266 54.840 0.115 0.000 0.819 283 L CB 2.219 44.369 42.059 0.151 0.000 1.311 283 L HN 0.858 nan 8.230 nan 0.000 0.423 284 N N 0.297 119.062 118.700 0.109 0.000 2.484 284 N HA 0.401 5.141 4.740 0.000 0.000 0.269 284 N C -1.563 174.020 175.510 0.123 0.000 1.237 284 N CA -0.655 52.468 53.050 0.123 0.000 0.838 284 N CB 1.683 40.242 38.487 0.120 0.000 1.593 284 N HN 0.505 nan 8.380 nan 0.000 0.485 285 C N 1.466 120.861 119.300 0.158 0.000 2.379 285 C HA 0.776 5.236 4.460 0.000 0.000 0.323 285 C C -1.039 174.052 174.990 0.168 0.000 1.262 285 C CA -0.676 58.432 59.018 0.150 0.000 1.581 285 C CB -0.268 27.554 27.740 0.137 0.000 2.221 285 C HN 0.750 nan 8.230 nan 0.000 0.497 286 L N 5.687 126.977 121.223 0.112 0.000 2.333 286 L HA 0.571 4.911 4.340 0.000 0.000 0.280 286 L C -0.569 176.330 176.870 0.049 0.000 1.004 286 L CA 0.418 55.293 54.840 0.058 0.000 0.820 286 L CB 1.494 43.587 42.059 0.056 0.000 1.247 286 L HN 0.747 nan 8.230 nan 0.000 0.416 287 Q N 6.310 126.124 119.800 0.024 0.000 2.320 287 Q HA 0.606 4.946 4.340 0.000 0.000 0.268 287 Q C -1.299 174.695 176.000 -0.009 0.000 1.023 287 Q CA -0.288 55.533 55.803 0.031 0.000 0.744 287 Q CB 2.323 31.107 28.738 0.077 0.000 1.246 287 Q HN 0.627 nan 8.270 nan 0.000 0.462 288 M N 1.638 121.239 119.600 0.001 0.000 2.530 288 M HA 0.459 4.939 4.480 0.000 0.000 0.307 288 M C -0.735 175.581 176.300 0.027 0.000 1.161 288 M CA -1.002 54.301 55.300 0.004 0.000 0.903 288 M CB 1.966 34.567 32.600 0.001 0.000 1.711 288 M HN 0.461 nan 8.290 nan 0.000 0.451 289 N N 1.831 120.556 118.700 0.041 0.000 2.524 289 N HA 0.111 4.851 4.740 0.000 0.000 0.283 289 N C -0.639 174.907 175.510 0.059 0.000 1.142 289 N CA -0.294 52.781 53.050 0.041 0.000 0.984 289 N CB 1.055 39.559 38.487 0.028 0.000 1.155 289 N HN 0.646 nan 8.380 nan 0.000 0.467 290 E N 0.311 120.539 120.200 0.046 0.000 2.652 290 E HA 0.024 4.374 4.350 0.000 0.000 0.255 290 E C 0.798 177.437 176.600 0.066 0.000 0.952 290 E CA 0.807 57.236 56.400 0.048 0.000 0.947 290 E CB -0.088 29.633 29.700 0.035 0.000 0.912 290 E HN 0.787 nan 8.360 nan 0.000 0.489 291 G N 2.458 111.297 108.800 0.064 0.000 2.234 291 G HA2 -0.297 3.664 3.960 0.000 0.000 0.235 291 G HA3 -0.297 3.664 3.960 0.000 0.000 0.235 291 G C 0.291 175.237 174.900 0.077 0.000 0.997 291 G CA 0.019 45.161 45.100 0.069 0.000 0.623 291 G HN 0.974 nan 8.290 nan 0.000 0.514 292 A N 0.027 122.908 122.820 0.103 0.000 2.425 292 A HA 0.716 5.036 4.320 0.000 0.000 0.249 292 A C -0.100 177.504 177.584 0.033 0.000 1.084 292 A CA 0.529 52.618 52.037 0.088 0.000 0.781 292 A CB 0.959 20.052 19.000 0.155 0.000 1.019 292 A HN 1.551 nan 8.150 nan 0.000 0.490 293 L N 2.873 124.084 121.223 -0.020 0.000 2.349 293 L HA 0.564 4.904 4.340 0.000 0.000 0.278 293 L C -1.107 175.827 176.870 0.107 0.000 0.996 293 L CA -0.463 54.398 54.840 0.034 0.000 0.825 293 L CB 1.258 43.312 42.059 -0.008 0.000 1.243 293 L HN 0.606 nan 8.230 nan 0.000 0.412 294 F N 6.847 126.791 119.950 -0.011 0.000 2.405 294 F HA 0.319 4.846 4.527 0.000 0.000 0.358 294 F C 0.416 176.234 175.800 0.030 0.000 1.151 294 F CA -1.011 56.986 58.000 -0.004 0.000 1.161 294 F CB 0.324 39.354 39.000 0.051 0.000 1.245 294 F HN 0.399 nan 8.300 nan 0.000 0.545 295 V N 5.116 125.152 119.914 0.204 0.000 3.230 295 V HA 0.117 4.237 4.120 0.000 0.000 0.302 295 V C -2.249 173.874 176.094 0.048 0.000 1.158 295 V CA -1.441 60.895 62.300 0.061 0.000 1.279 295 V CB -0.688 31.144 31.823 0.015 0.000 0.983 295 V HN 0.571 nan 8.190 nan 0.000 0.506 296 P HA 0.221 nan 4.420 nan 0.000 0.263 296 P C -0.466 176.857 177.300 0.038 0.000 1.195 296 P CA 0.811 63.906 63.100 -0.010 0.000 0.762 296 P CB 0.013 31.706 31.700 -0.011 0.000 0.799 297 H N 1.297 120.290 119.070 -0.129 0.000 2.918 297 H HA 0.535 5.091 4.556 0.000 0.000 0.303 297 H C -1.498 173.829 175.328 -0.002 0.000 1.380 297 H CA -0.857 55.114 56.048 -0.128 0.000 1.134 297 H CB 0.948 30.547 29.762 -0.272 0.000 1.842 297 H HN 0.454 nan 8.280 nan 0.000 0.533 298 Y N -0.633 119.614 120.300 -0.089 0.000 2.581 298 Y HA 0.489 5.039 4.550 0.000 0.000 0.337 298 Y C -1.571 174.341 175.900 0.020 0.000 1.108 298 Y CA -1.178 56.849 58.100 -0.121 0.000 1.033 298 Y CB 1.203 39.604 38.460 -0.098 0.000 1.318 298 Y HN 0.530 nan 8.280 nan 0.000 0.459 299 N N 1.552 120.359 118.700 0.177 0.000 2.479 299 N HA 0.144 4.885 4.740 0.000 0.000 0.285 299 N C 0.582 176.220 175.510 0.214 0.000 1.075 299 N CA 0.386 53.514 53.050 0.130 0.000 0.967 299 N CB 2.055 40.609 38.487 0.112 0.000 1.137 299 N HN 0.923 nan 8.380 nan 0.000 0.472 300 S N 2.830 118.622 115.700 0.153 0.000 2.368 300 S HA -0.065 4.406 4.470 0.000 0.000 0.224 300 S C 1.269 175.939 174.600 0.116 0.000 1.029 300 S CA 0.759 59.067 58.200 0.180 0.000 0.988 300 S CB 0.148 63.418 63.200 0.117 0.000 0.838 300 S HN 0.595 nan 8.310 nan 0.000 0.462 301 R N 0.633 121.183 120.500 0.083 0.000 2.412 301 R HA 0.481 4.821 4.340 0.000 0.000 0.212 301 R C 0.497 176.829 176.300 0.053 0.000 0.878 301 R CA 0.465 56.600 56.100 0.059 0.000 1.022 301 R CB 0.292 30.620 30.300 0.045 0.000 1.265 301 R HN 0.394 nan 8.270 nan 0.000 0.620 302 A N 1.581 124.436 122.820 0.059 0.000 2.354 302 A HA 0.396 4.716 4.320 0.000 0.000 0.269 302 A C -0.269 177.348 177.584 0.054 0.000 1.109 302 A CA 0.160 52.230 52.037 0.054 0.000 0.800 302 A CB 0.698 19.733 19.000 0.059 0.000 1.045 302 A HN -0.006 nan 8.150 nan 0.000 0.489 303 T N 2.448 117.029 114.554 0.045 0.000 2.743 303 T HA 0.466 4.816 4.350 0.000 0.000 0.292 303 T C -0.297 174.430 174.700 0.045 0.000 0.972 303 T CA -0.147 61.977 62.100 0.039 0.000 0.967 303 T CB 0.541 69.426 68.868 0.029 0.000 0.926 303 T HN 0.410 nan 8.240 nan 0.000 0.459 304 V N 5.705 125.649 119.914 0.050 0.000 2.427 304 V HA 0.463 4.583 4.120 0.000 0.000 0.286 304 V C 0.172 176.297 176.094 0.053 0.000 1.034 304 V CA -0.853 61.483 62.300 0.060 0.000 0.893 304 V CB 1.458 33.331 31.823 0.082 0.000 0.982 304 V HN 0.790 nan 8.190 nan 0.000 0.452 305 I N 5.738 126.339 120.570 0.052 0.000 2.306 305 I HA 0.330 4.500 4.170 0.000 0.000 0.288 305 I C -0.273 175.877 176.117 0.055 0.000 1.036 305 I CA -0.115 61.212 61.300 0.045 0.000 1.221 305 I CB 0.850 38.873 38.000 0.038 0.000 1.385 305 I HN 0.361 nan 8.210 nan 0.000 0.472 306 L N 7.195 128.453 121.223 0.057 0.000 2.292 306 L HA 0.508 4.848 4.340 0.000 0.000 0.284 306 L C -0.501 176.402 176.870 0.055 0.000 1.065 306 L CA -0.670 54.211 54.840 0.068 0.000 0.806 306 L CB 1.686 43.794 42.059 0.082 0.000 1.175 306 L HN 0.296 nan 8.230 nan 0.000 0.431 307 V N 2.829 122.776 119.914 0.054 0.000 2.487 307 V HA 0.461 4.581 4.120 0.000 0.000 0.298 307 V C 0.248 176.367 176.094 0.043 0.000 1.028 307 V CA -0.823 61.502 62.300 0.042 0.000 0.860 307 V CB 1.675 33.518 31.823 0.033 0.000 0.991 307 V HN 0.836 nan 8.190 nan 0.000 0.427 308 A N 3.067 125.909 122.820 0.038 0.000 2.350 308 A HA 0.393 4.713 4.320 0.000 0.000 0.293 308 A C 0.818 178.418 177.584 0.028 0.000 1.231 308 A CA -0.115 51.944 52.037 0.036 0.000 0.883 308 A CB -0.216 18.804 19.000 0.033 0.000 1.133 308 A HN 0.898 nan 8.150 nan 0.000 0.533 309 N N 2.114 120.830 118.700 0.027 0.000 2.436 309 N HA 0.018 4.758 4.740 0.000 0.000 0.178 309 N C -0.082 175.438 175.510 0.017 0.000 1.026 309 N CA 1.023 54.084 53.050 0.019 0.000 0.880 309 N CB 0.354 38.852 38.487 0.017 0.000 1.061 309 N HN 0.728 nan 8.380 nan 0.000 0.434 310 E N -0.692 119.520 120.200 0.021 0.000 2.278 310 E HA 0.507 4.857 4.350 0.000 0.000 0.272 310 E C -0.696 175.917 176.600 0.023 0.000 0.890 310 E CA -0.470 55.941 56.400 0.018 0.000 0.770 310 E CB 1.929 31.638 29.700 0.015 0.000 1.212 310 E HN 0.391 nan 8.360 nan 0.000 0.415 311 G N 2.450 111.263 108.800 0.021 0.000 2.631 311 G HA2 -0.190 3.770 3.960 0.000 0.000 0.504 311 G HA3 -0.190 3.770 3.960 0.000 0.000 0.504 311 G C -0.895 174.021 174.900 0.026 0.000 1.306 311 G CA -0.974 44.140 45.100 0.024 0.000 0.897 311 G HN 0.445 nan 8.290 nan 0.000 0.520 312 R N -0.448 120.069 120.500 0.028 0.000 2.711 312 R HA 0.791 5.131 4.340 0.000 0.000 0.284 312 R C 0.029 176.351 176.300 0.037 0.000 0.968 312 R CA -0.103 56.015 56.100 0.029 0.000 0.924 312 R CB 2.077 32.392 30.300 0.025 0.000 1.162 312 R HN 1.412 nan 8.270 nan 0.000 0.465 313 A N 1.858 124.702 122.820 0.040 0.000 2.393 313 A HA 0.386 4.706 4.320 0.000 0.000 0.306 313 A C -1.085 176.526 177.584 0.044 0.000 1.050 313 A CA -0.776 51.290 52.037 0.049 0.000 0.724 313 A CB 1.354 20.392 19.000 0.063 0.000 1.248 313 A HN 0.743 nan 8.150 nan 0.000 0.424 314 E N 1.213 121.441 120.200 0.046 0.000 2.081 314 E HA 0.404 4.754 4.350 0.000 0.000 0.276 314 E C -0.955 175.671 176.600 0.042 0.000 0.950 314 E CA -0.408 56.014 56.400 0.037 0.000 0.776 314 E CB 1.999 31.717 29.700 0.031 0.000 1.094 314 E HN 0.440 nan 8.360 nan 0.000 0.402 315 V N 3.030 122.965 119.914 0.035 0.000 2.581 315 V HA 0.355 4.475 4.120 0.000 0.000 0.303 315 V C -0.935 175.166 176.094 0.012 0.000 1.041 315 V CA -0.451 61.868 62.300 0.031 0.000 0.907 315 V CB 1.770 33.615 31.823 0.036 0.000 0.994 315 V HN 0.647 nan 8.190 nan 0.000 0.442 316 E N 5.011 125.211 120.200 -0.000 0.000 2.220 316 E HA 0.399 4.749 4.350 0.000 0.000 0.256 316 E C -1.589 174.990 176.600 -0.034 0.000 0.881 316 E CA -0.610 55.782 56.400 -0.014 0.000 0.766 316 E CB 2.052 31.744 29.700 -0.012 0.000 1.187 316 E HN 0.596 nan 8.360 nan 0.000 0.419 317 L N 4.187 125.390 121.223 -0.033 0.000 2.296 317 L HA 0.392 4.732 4.340 0.000 0.000 0.286 317 L C -1.213 175.630 176.870 -0.045 0.000 1.023 317 L CA -0.710 54.102 54.840 -0.046 0.000 0.812 317 L CB 1.554 43.592 42.059 -0.036 0.000 1.223 317 L HN 0.228 nan 8.230 nan 0.000 0.421 318 V N 5.129 125.010 119.914 -0.057 0.000 2.394 318 V HA 0.857 4.977 4.120 0.000 0.000 0.282 318 V C 0.615 176.674 176.094 -0.058 0.000 1.031 318 V CA -0.041 62.228 62.300 -0.053 0.000 0.881 318 V CB 0.956 32.745 31.823 -0.056 0.000 0.982 318 V HN 0.941 nan 8.190 nan 0.000 0.451 319 G N 3.812 112.583 108.800 -0.049 0.000 2.658 319 G HA2 0.773 4.733 3.960 0.000 0.000 0.292 319 G HA3 0.773 4.733 3.960 0.000 0.000 0.292 319 G C -1.644 173.228 174.900 -0.047 0.000 1.320 319 G CA -0.746 44.324 45.100 -0.050 0.000 0.933 319 G HN 0.567 nan 8.290 nan 0.000 0.476 320 L N 1.303 122.498 121.223 -0.047 0.000 2.372 320 L HA 0.463 4.803 4.340 0.000 0.000 0.273 320 L C -0.567 176.282 176.870 -0.034 0.000 0.989 320 L CA -0.769 54.046 54.840 -0.042 0.000 0.841 320 L CB 1.863 43.892 42.059 -0.050 0.000 1.225 320 L HN 0.439 nan 8.230 nan 0.000 0.414 321 E N 0.000 120.184 120.200 -0.027 0.000 2.725 321 E HA 0.000 4.350 4.350 0.000 0.000 0.291 321 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 321 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 321 E HN 0.000 nan 8.360 nan 0.000 0.440