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 3c00_1_B DATA FIRST_RESID 263 DATA SEQUENCE PTHIAICLYY KLGETPLPLV IETGKDAKAL QIIKLAELYD IPVIEDIPLA DATA SEQUENCE RSLYKNIHKG QYITEDFFEP VAQLIRIAID LDY 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 263 P HA 0.000 nan 4.420 nan 0.000 0.216 263 P C 0.000 177.192 177.300 -0.180 0.000 1.155 263 P CA 0.000 62.962 63.100 -0.230 0.000 0.800 263 P CB 0.000 31.495 31.700 -0.341 0.000 0.726 264 T N -0.698 113.744 114.554 -0.187 0.000 2.708 264 T HA -0.024 4.301 4.350 -0.042 0.000 0.266 264 T C 0.631 175.066 174.700 -0.440 0.000 1.037 264 T CA 1.290 63.200 62.100 -0.316 0.000 1.146 264 T CB -0.169 68.465 68.868 -0.391 0.000 0.865 264 T HN 0.414 nan 8.240 nan 0.000 0.435 265 H N -0.333 118.691 119.070 -0.077 0.000 2.469 265 H HA 0.577 5.114 4.556 -0.032 0.000 0.342 265 H C -0.537 174.722 175.328 -0.116 0.000 1.115 265 H CA -0.702 55.303 56.048 -0.071 0.000 1.204 265 H CB 1.277 31.014 29.762 -0.042 0.000 1.492 265 H HN 0.190 nan 8.280 nan 0.000 0.499 266 I N 1.496 122.075 120.570 0.014 0.000 2.608 266 I HA 0.555 4.699 4.170 -0.042 0.000 0.295 266 I C -0.447 175.693 176.117 0.039 0.000 1.049 266 I CA -0.854 60.415 61.300 -0.052 0.000 1.063 266 I CB 2.150 40.075 38.000 -0.124 0.000 1.248 266 I HN 0.549 nan 8.210 nan 0.000 0.424 267 A N 6.953 129.816 122.820 0.072 0.000 2.422 267 A HA 0.850 5.145 4.320 -0.042 0.000 0.302 267 A C -1.267 176.380 177.584 0.106 0.000 1.041 267 A CA -0.422 51.661 52.037 0.077 0.000 0.708 267 A CB 1.512 20.545 19.000 0.056 0.000 1.257 267 A HN 0.476 nan 8.150 nan 0.000 0.414 268 I N 1.371 121.991 120.570 0.083 0.000 2.447 268 I HA 0.295 4.440 4.170 -0.042 0.000 0.287 268 I C -0.674 175.471 176.117 0.046 0.000 1.023 268 I CA -0.563 60.778 61.300 0.069 0.000 1.083 268 I CB 0.918 38.951 38.000 0.055 0.000 1.245 268 I HN 0.597 nan 8.210 nan 0.000 0.434 269 C N 7.303 126.624 119.300 0.036 0.000 2.265 269 C HA 0.590 5.024 4.460 -0.042 0.000 0.332 269 C C 0.505 175.523 174.990 0.047 0.000 1.248 269 C CA -0.588 58.451 59.018 0.035 0.000 1.727 269 C CB -0.038 27.710 27.740 0.013 0.000 2.348 269 C HN 0.523 nan 8.230 nan 0.000 0.519 270 L N 3.574 124.841 121.223 0.074 0.000 2.317 270 L HA 0.530 4.844 4.340 -0.042 0.000 0.281 270 L C -0.595 176.389 176.870 0.191 0.000 1.024 270 L CA -0.531 54.373 54.840 0.106 0.000 0.810 270 L CB 1.151 43.260 42.059 0.082 0.000 1.240 270 L HN 0.670 nan 8.230 nan 0.000 0.427 271 Y N 3.293 123.626 120.300 0.056 0.000 2.406 271 Y HA 0.475 5.000 4.550 -0.042 0.000 0.340 271 Y C -1.647 174.335 175.900 0.136 0.000 0.975 271 Y CA -0.850 57.288 58.100 0.064 0.000 1.056 271 Y CB 1.618 40.085 38.460 0.012 0.000 1.210 271 Y HN 0.507 nan 8.280 nan 0.000 0.448 272 Y N 6.248 126.286 120.300 -0.437 0.000 2.386 272 Y HA 0.534 5.058 4.550 -0.044 0.000 0.334 272 Y C -1.813 173.740 175.900 -0.579 0.000 1.002 272 Y CA -0.999 56.842 58.100 -0.432 0.000 1.068 272 Y CB 1.341 39.689 38.460 -0.187 0.000 1.203 272 Y HN 0.605 nan 8.280 nan 0.000 0.443 273 K N 6.825 126.397 120.400 -1.380 0.000 2.578 273 K HA 0.442 4.736 4.320 -0.042 0.000 0.250 273 K C -1.737 174.344 176.600 -0.866 0.000 0.955 273 K CA -0.811 54.941 56.287 -0.891 0.000 0.825 273 K CB 0.591 32.734 32.500 -0.595 0.000 1.151 273 K HN 0.606 nan 8.250 nan 0.000 0.432 274 L N 2.324 123.189 121.223 -0.597 0.000 2.653 274 L HA 0.284 4.598 4.340 -0.042 0.000 0.288 274 L C 1.120 177.871 176.870 -0.198 0.000 1.243 274 L CA 1.250 55.913 54.840 -0.296 0.000 0.906 274 L CB -1.395 40.620 42.059 -0.073 0.000 1.154 274 L HN 0.908 nan 8.230 nan 0.000 0.498 275 G N 1.087 109.807 108.800 -0.134 0.000 2.189 275 G HA2 -0.378 3.557 3.960 -0.042 0.000 0.267 275 G HA3 -0.378 3.557 3.960 -0.042 0.000 0.267 275 G C 0.817 175.663 174.900 -0.090 0.000 0.975 275 G CA 0.850 45.899 45.100 -0.085 0.000 0.644 275 G HN 0.979 nan 8.290 nan 0.000 0.537 276 E N -0.119 119.992 120.200 -0.147 0.000 2.290 276 E HA 0.127 4.452 4.350 -0.042 0.000 0.195 276 E C 1.159 177.724 176.600 -0.058 0.000 0.938 276 E CA 0.815 57.162 56.400 -0.088 0.000 1.018 276 E CB 0.218 29.868 29.700 -0.083 0.000 1.042 276 E HN 0.550 nan 8.360 nan 0.000 0.483 277 T N 1.147 115.607 114.554 -0.156 0.000 2.729 277 T HA 0.267 4.592 4.350 -0.042 0.000 0.296 277 T C -1.754 172.899 174.700 -0.078 0.000 0.928 277 T CA -1.709 60.382 62.100 -0.014 0.000 1.045 277 T CB 1.408 70.245 68.868 -0.053 0.000 0.902 277 T HN 0.016 nan 8.240 nan 0.000 0.500 278 P HA 0.040 nan 4.420 nan 0.000 0.218 278 P C 0.165 177.415 177.300 -0.084 0.000 1.149 278 P CA 0.648 63.656 63.100 -0.152 0.000 0.817 278 P CB 0.336 31.857 31.700 -0.298 0.000 0.785 279 L N -2.167 118.991 121.223 -0.108 0.000 2.403 279 L HA 0.489 4.804 4.340 -0.042 0.000 0.253 279 L C -2.712 174.338 176.870 0.301 0.000 1.045 279 L CA -3.013 51.841 54.840 0.023 0.000 0.845 279 L CB 2.235 44.239 42.059 -0.091 0.000 1.447 279 L HN -0.425 nan 8.230 nan 0.000 0.411 280 P HA 0.074 nan 4.420 nan 0.000 0.265 280 P C -1.212 176.265 177.300 0.295 0.000 1.193 280 P CA 0.010 63.264 63.100 0.256 0.000 0.765 280 P CB 0.466 32.227 31.700 0.102 0.000 0.823 281 L N 5.019 126.385 121.223 0.238 0.000 2.333 281 L HA 0.365 4.680 4.340 -0.042 0.000 0.280 281 L C -0.933 175.971 176.870 0.057 0.000 1.004 281 L CA -0.638 54.265 54.840 0.105 0.000 0.820 281 L CB 1.894 43.997 42.059 0.075 0.000 1.247 281 L HN 0.020 nan 8.230 nan 0.000 0.416 282 V N 6.942 126.841 119.914 -0.023 0.000 2.415 282 V HA 0.091 4.185 4.120 -0.042 0.000 0.267 282 V C 1.339 177.408 176.094 -0.041 0.000 1.042 282 V CA 0.385 62.668 62.300 -0.028 0.000 1.000 282 V CB 0.524 32.309 31.823 -0.063 0.000 1.015 282 V HN 0.826 nan 8.190 nan 0.000 0.478 283 I N 1.257 121.817 120.570 -0.018 0.000 3.783 283 I HA 0.535 4.679 4.170 -0.042 0.000 0.310 283 I C 0.550 176.633 176.117 -0.055 0.000 1.274 283 I CA 0.370 61.639 61.300 -0.052 0.000 1.294 283 I CB 0.519 38.470 38.000 -0.083 0.000 1.051 283 I HN 0.581 nan 8.210 nan 0.000 0.435 284 E N 1.109 121.290 120.200 -0.033 0.000 2.388 284 E HA 0.450 4.774 4.350 -0.042 0.000 0.282 284 E C -0.953 175.649 176.600 0.003 0.000 1.026 284 E CA -0.370 56.016 56.400 -0.023 0.000 0.820 284 E CB 1.626 31.309 29.700 -0.028 0.000 1.226 284 E HN 0.321 nan 8.360 nan 0.000 0.432 285 T N -0.233 114.332 114.554 0.019 0.000 2.883 285 T HA 0.962 5.286 4.350 -0.042 0.000 0.296 285 T C -0.106 174.661 174.700 0.112 0.000 1.117 285 T CA -0.432 61.713 62.100 0.075 0.000 1.006 285 T CB 1.807 70.706 68.868 0.053 0.000 1.191 285 T HN 0.736 nan 8.240 nan 0.000 0.508 286 G N 0.678 109.589 108.800 0.184 0.000 2.720 286 G HA2 0.660 4.594 3.960 -0.042 0.000 0.295 286 G HA3 0.660 4.594 3.960 -0.042 0.000 0.295 286 G C -1.681 173.320 174.900 0.169 0.000 1.437 286 G CA -1.216 43.981 45.100 0.161 0.000 0.886 286 G HN 0.977 nan 8.290 nan 0.000 0.509 287 K N 0.408 120.879 120.400 0.117 0.000 2.340 287 K HA 0.757 5.052 4.320 -0.042 0.000 0.244 287 K C -0.369 176.258 176.600 0.044 0.000 0.973 287 K CA -0.583 55.707 56.287 0.005 0.000 0.828 287 K CB 2.169 34.628 32.500 -0.068 0.000 1.226 287 K HN 0.395 nan 8.250 nan 0.000 0.437 288 D N 0.372 120.813 120.400 0.070 0.000 3.740 288 D HA -0.390 4.225 4.640 -0.042 0.000 0.147 288 D C 1.383 177.732 176.300 0.083 0.000 0.885 288 D CA 2.596 56.671 54.000 0.125 0.000 1.051 288 D CB -1.377 39.464 40.800 0.069 0.000 0.480 288 D HN 0.722 nan 8.370 nan 0.000 0.469 289 A N 0.482 123.333 122.820 0.051 0.000 1.908 289 A HA -0.248 4.047 4.320 -0.042 0.000 0.218 289 A C 2.050 179.639 177.584 0.008 0.000 1.181 289 A CA 3.086 55.133 52.037 0.017 0.000 0.627 289 A CB -0.539 18.471 19.000 0.016 0.000 0.818 289 A HN 0.484 nan 8.150 nan 0.000 0.445 290 K N -0.435 119.979 120.400 0.024 0.000 2.097 290 K HA -0.045 4.250 4.320 -0.042 0.000 0.205 290 K C 2.148 178.762 176.600 0.023 0.000 1.050 290 K CA 1.122 57.423 56.287 0.025 0.000 0.938 290 K CB -0.325 32.198 32.500 0.038 0.000 0.718 290 K HN 0.367 nan 8.250 nan 0.000 0.442 291 A N 1.427 124.266 122.820 0.030 0.000 1.902 291 A HA -0.136 4.159 4.320 -0.042 0.000 0.217 291 A C 2.096 179.667 177.584 -0.022 0.000 1.181 291 A CA 1.326 53.378 52.037 0.025 0.000 0.623 291 A CB -0.640 18.392 19.000 0.055 0.000 0.818 291 A HN 0.318 nan 8.150 nan 0.000 0.443 292 L N -0.943 120.237 121.223 -0.071 0.000 2.046 292 L HA -0.255 4.060 4.340 -0.042 0.000 0.208 292 L C 2.911 179.746 176.870 -0.058 0.000 1.077 292 L CA 1.890 56.657 54.840 -0.122 0.000 0.747 292 L CB -0.562 41.393 42.059 -0.174 0.000 0.896 292 L HN 0.611 nan 8.230 nan 0.000 0.432 293 Q N 0.639 120.422 119.800 -0.028 0.000 2.079 293 Q HA -0.203 4.112 4.340 -0.042 0.000 0.200 293 Q C 2.352 178.357 176.000 0.007 0.000 0.974 293 Q CA 1.525 57.323 55.803 -0.008 0.000 0.840 293 Q CB -0.029 28.710 28.738 0.002 0.000 0.898 293 Q HN 0.495 nan 8.270 nan 0.000 0.430 294 I N 0.555 121.131 120.570 0.010 0.000 2.208 294 I HA -0.328 3.817 4.170 -0.042 0.000 0.245 294 I C 2.158 178.289 176.117 0.023 0.000 1.097 294 I CA 1.177 62.489 61.300 0.020 0.000 1.363 294 I CB -0.227 37.787 38.000 0.023 0.000 1.051 294 I HN 0.294 nan 8.210 nan 0.000 0.413 295 I N 0.477 121.052 120.570 0.008 0.000 2.226 295 I HA -0.279 3.865 4.170 -0.042 0.000 0.245 295 I C 2.437 178.560 176.117 0.009 0.000 1.100 295 I CA 1.427 62.731 61.300 0.006 0.000 1.374 295 I CB -0.371 37.620 38.000 -0.014 0.000 1.057 295 I HN 0.142 nan 8.210 nan 0.000 0.413 296 K N 0.736 121.137 120.400 0.001 0.000 2.057 296 K HA -0.116 4.178 4.320 -0.042 0.000 0.207 296 K C 2.105 178.722 176.600 0.030 0.000 1.049 296 K CA 1.245 57.534 56.287 0.004 0.000 0.931 296 K CB -0.197 32.299 32.500 -0.007 0.000 0.714 296 K HN 0.269 nan 8.250 nan 0.000 0.440 297 L N 0.509 121.768 121.223 0.059 0.000 2.093 297 L HA -0.161 4.154 4.340 -0.042 0.000 0.208 297 L C 2.555 179.535 176.870 0.183 0.000 1.085 297 L CA 0.947 55.869 54.840 0.138 0.000 0.755 297 L CB -0.527 41.622 42.059 0.150 0.000 0.904 297 L HN 0.208 nan 8.230 nan 0.000 0.435 298 A N -0.098 122.788 122.820 0.110 0.000 1.940 298 A HA -0.266 4.029 4.320 -0.042 0.000 0.219 298 A C 2.188 179.822 177.584 0.083 0.000 1.176 298 A CA 1.963 54.062 52.037 0.103 0.000 0.631 298 A CB -0.430 18.605 19.000 0.060 0.000 0.814 298 A HN 0.389 nan 8.150 nan 0.000 0.446 299 E N 0.191 120.417 120.200 0.044 0.000 2.077 299 E HA -0.114 4.211 4.350 -0.042 0.000 0.193 299 E C 1.846 178.439 176.600 -0.011 0.000 0.989 299 E CA 1.142 57.549 56.400 0.011 0.000 0.800 299 E CB -0.381 29.316 29.700 -0.004 0.000 0.746 299 E HN 0.583 nan 8.360 nan 0.000 0.452 300 L N -0.706 120.501 121.223 -0.027 0.000 2.083 300 L HA -0.163 4.151 4.340 -0.042 0.000 0.209 300 L C 1.531 178.260 176.870 -0.235 0.000 1.083 300 L CA 1.225 55.977 54.840 -0.147 0.000 0.752 300 L CB -0.243 41.690 42.059 -0.211 0.000 0.899 300 L HN 0.271 nan 8.230 nan 0.000 0.433 301 Y N -1.264 119.028 120.300 -0.014 0.000 2.468 301 Y HA 0.006 4.547 4.550 -0.016 0.000 0.268 301 Y C 0.492 176.382 175.900 -0.017 0.000 1.177 301 Y CA -0.239 57.854 58.100 -0.013 0.000 1.265 301 Y CB 0.073 38.529 38.460 -0.007 0.000 1.103 301 Y HN 0.157 nan 8.280 nan 0.000 0.522 302 D N 1.049 121.493 120.400 0.074 0.000 2.689 302 D HA -0.231 4.384 4.640 -0.042 0.000 0.237 302 D C -0.663 175.663 176.300 0.043 0.000 1.148 302 D CA 0.481 54.497 54.000 0.027 0.000 0.656 302 D CB -1.217 39.572 40.800 -0.018 0.000 1.050 302 D HN 0.345 nan 8.370 nan 0.000 0.426 303 I N 0.415 121.029 120.570 0.073 0.000 2.365 303 I HA 0.320 4.465 4.170 -0.042 0.000 0.291 303 I C -1.571 174.574 176.117 0.047 0.000 1.004 303 I CA -2.043 59.296 61.300 0.065 0.000 1.311 303 I CB 1.081 39.124 38.000 0.072 0.000 1.401 303 I HN -0.048 nan 8.210 nan 0.000 0.491 304 P HA 0.049 nan 4.420 nan 0.000 0.263 304 P C -0.919 176.408 177.300 0.044 0.000 1.195 304 P CA 0.062 63.187 63.100 0.042 0.000 0.762 304 P CB 0.441 32.175 31.700 0.056 0.000 0.799 305 V N 5.849 125.784 119.914 0.036 0.000 2.448 305 V HA 0.431 4.526 4.120 -0.042 0.000 0.295 305 V C 0.210 176.325 176.094 0.035 0.000 1.025 305 V CA -0.403 61.919 62.300 0.036 0.000 0.859 305 V CB 1.488 33.329 31.823 0.030 0.000 0.988 305 V HN 0.390 nan 8.190 nan 0.000 0.431 306 I N 3.504 124.098 120.570 0.040 0.000 2.465 306 I HA 0.437 4.581 4.170 -0.042 0.000 0.291 306 I C -0.033 176.109 176.117 0.041 0.000 1.014 306 I CA -0.517 60.807 61.300 0.039 0.000 1.093 306 I CB 2.243 40.269 38.000 0.043 0.000 1.267 306 I HN 0.618 nan 8.210 nan 0.000 0.431 307 E N 5.495 125.717 120.200 0.038 0.000 2.229 307 E HA 0.165 4.490 4.350 -0.042 0.000 0.283 307 E C -1.248 175.377 176.600 0.041 0.000 1.030 307 E CA -0.150 56.273 56.400 0.039 0.000 0.836 307 E CB 0.905 30.625 29.700 0.035 0.000 1.068 307 E HN 0.445 nan 8.360 nan 0.000 0.401 308 D N 5.389 125.817 120.400 0.046 0.000 2.318 308 D HA 0.117 4.732 4.640 -0.042 0.000 0.233 308 D C 0.712 177.044 176.300 0.052 0.000 1.348 308 D CA -0.349 53.680 54.000 0.050 0.000 0.983 308 D CB 0.546 41.381 40.800 0.059 0.000 1.416 308 D HN 0.511 nan 8.370 nan 0.000 0.558 309 I N 3.168 123.763 120.570 0.043 0.000 2.099 309 I HA -0.118 4.027 4.170 -0.042 0.000 0.239 309 I C -0.531 175.616 176.117 0.049 0.000 1.066 309 I CA 0.878 62.201 61.300 0.038 0.000 1.324 309 I CB -0.920 37.095 38.000 0.024 0.000 1.037 309 I HN 0.376 nan 8.210 nan 0.000 0.401 310 P HA -0.172 nan 4.420 nan 0.000 0.217 310 P C 1.883 179.245 177.300 0.104 0.000 1.150 310 P CA 1.307 64.447 63.100 0.066 0.000 0.832 310 P CB -0.054 31.676 31.700 0.051 0.000 0.787 311 L N 0.219 121.509 121.223 0.111 0.000 2.027 311 L HA -0.024 4.290 4.340 -0.042 0.000 0.206 311 L C 2.504 179.464 176.870 0.150 0.000 1.074 311 L CA 1.983 56.921 54.840 0.163 0.000 0.745 311 L CB -1.599 40.547 42.059 0.144 0.000 0.898 311 L HN -0.095 nan 8.230 nan 0.000 0.433 312 A N -0.252 122.631 122.820 0.105 0.000 1.883 312 A HA -0.294 4.000 4.320 -0.042 0.000 0.217 312 A C 2.548 180.205 177.584 0.121 0.000 1.186 312 A CA 2.073 54.167 52.037 0.094 0.000 0.624 312 A CB -0.717 18.323 19.000 0.067 0.000 0.822 312 A HN 0.520 nan 8.150 nan 0.000 0.444 313 R N -0.683 119.881 120.500 0.107 0.000 2.073 313 R HA -0.125 4.190 4.340 -0.042 0.000 0.234 313 R C 2.527 178.938 176.300 0.185 0.000 1.134 313 R CA 1.865 58.038 56.100 0.121 0.000 0.952 313 R CB -0.420 29.927 30.300 0.078 0.000 0.850 313 R HN 0.489 nan 8.270 nan 0.000 0.433 314 S N 0.089 115.911 115.700 0.202 0.000 2.368 314 S HA -0.068 4.377 4.470 -0.042 0.000 0.225 314 S C 1.933 176.696 174.600 0.272 0.000 1.030 314 S CA 1.115 59.489 58.200 0.289 0.000 0.999 314 S CB -0.177 63.250 63.200 0.378 0.000 0.844 314 S HN 0.357 nan 8.310 nan 0.000 0.459 315 L N -0.294 120.993 121.223 0.107 0.000 2.046 315 L HA -0.085 4.230 4.340 -0.042 0.000 0.208 315 L C 2.353 179.203 176.870 -0.033 0.000 1.077 315 L CA 1.801 56.522 54.840 -0.199 0.000 0.747 315 L CB -0.639 41.292 42.059 -0.212 0.000 0.896 315 L HN 0.424 nan 8.230 nan 0.000 0.432 316 Y N 0.872 121.166 120.300 -0.009 0.000 2.181 316 Y HA -0.275 4.248 4.550 -0.044 0.000 0.288 316 Y C 2.547 178.491 175.900 0.074 0.000 1.146 316 Y CA 1.656 59.775 58.100 0.031 0.000 1.164 316 Y CB 0.016 38.500 38.460 0.040 0.000 0.982 316 Y HN 0.006 nan 8.280 nan 0.000 0.515 317 K N -0.450 120.081 120.400 0.218 0.000 2.148 317 K HA -0.109 4.186 4.320 -0.042 0.000 0.204 317 K C 1.406 178.049 176.600 0.071 0.000 1.050 317 K CA 1.360 57.747 56.287 0.167 0.000 0.942 317 K CB -0.035 32.574 32.500 0.181 0.000 0.724 317 K HN 0.419 nan 8.250 nan 0.000 0.446 318 N N -0.397 118.306 118.700 0.005 0.000 2.460 318 N HA 0.061 4.776 4.740 -0.042 0.000 0.193 318 N C -0.092 175.238 175.510 -0.299 0.000 1.080 318 N CA 0.355 53.362 53.050 -0.071 0.000 0.869 318 N CB 1.056 39.643 38.487 0.166 0.000 1.201 318 N HN -0.018 nan 8.380 nan 0.000 0.457 319 I N 2.625 123.011 120.570 -0.307 0.000 2.371 319 I HA 0.239 4.384 4.170 -0.042 0.000 0.282 319 I C 0.118 176.088 176.117 -0.245 0.000 1.031 319 I CA -0.555 60.553 61.300 -0.320 0.000 1.180 319 I CB 0.032 37.840 38.000 -0.320 0.000 1.336 319 I HN -0.039 nan 8.210 nan 0.000 0.467 320 H N 3.475 122.468 119.070 -0.129 0.000 2.544 320 H HA 0.226 4.756 4.556 -0.043 0.000 0.365 320 H C 0.463 175.712 175.328 -0.132 0.000 1.268 320 H CA -0.761 55.196 56.048 -0.151 0.000 1.400 320 H CB 1.259 30.946 29.762 -0.124 0.000 1.538 320 H HN 0.378 nan 8.280 nan 0.000 0.597 321 K N 0.750 121.163 120.400 0.021 0.000 2.484 321 K HA -0.024 4.271 4.320 -0.042 0.000 0.280 321 K C 0.726 177.299 176.600 -0.045 0.000 1.013 321 K CA 0.991 57.259 56.287 -0.033 0.000 1.029 321 K CB -0.115 32.357 32.500 -0.046 0.000 0.902 321 K HN 0.968 nan 8.250 nan 0.000 0.481 322 G N 2.636 111.385 108.800 -0.086 0.000 2.179 322 G HA2 -0.271 3.664 3.960 -0.042 0.000 0.260 322 G HA3 -0.271 3.664 3.960 -0.042 0.000 0.260 322 G C -0.246 174.535 174.900 -0.199 0.000 0.977 322 G CA 0.178 45.200 45.100 -0.131 0.000 0.641 322 G HN 0.641 nan 8.290 nan 0.000 0.533 323 Q N -0.638 119.061 119.800 -0.168 0.000 2.235 323 Q HA 0.588 4.903 4.340 -0.042 0.000 0.256 323 Q C -0.394 175.480 176.000 -0.210 0.000 0.951 323 Q CA -0.866 54.829 55.803 -0.179 0.000 0.890 323 Q CB 1.260 29.947 28.738 -0.084 0.000 1.279 323 Q HN 0.411 nan 8.270 nan 0.000 0.444 324 Y N 1.217 121.539 120.300 0.038 0.000 2.397 324 Y HA 0.100 4.626 4.550 -0.041 0.000 0.335 324 Y C 1.054 176.995 175.900 0.069 0.000 1.213 324 Y CA -0.725 57.413 58.100 0.063 0.000 1.391 324 Y CB 0.366 38.878 38.460 0.087 0.000 1.293 324 Y HN 0.495 nan 8.280 nan 0.000 0.557 325 I N 0.073 120.802 120.570 0.266 0.000 2.892 325 I HA 0.237 4.382 4.170 -0.042 0.000 0.287 325 I C 0.359 176.720 176.117 0.406 0.000 1.205 325 I CA -0.513 60.932 61.300 0.241 0.000 1.409 325 I CB 0.587 38.735 38.000 0.248 0.000 1.367 325 I HN 0.604 nan 8.210 nan 0.000 0.597 326 T N 0.446 115.244 114.554 0.407 0.000 2.937 326 T HA 0.356 4.681 4.350 -0.042 0.000 0.283 326 T C 0.709 175.373 174.700 -0.060 0.000 1.012 326 T CA -0.593 61.645 62.100 0.231 0.000 0.997 326 T CB 1.611 70.575 68.868 0.161 0.000 1.136 326 T HN 0.734 nan 8.240 nan 0.000 0.551 327 E N 0.734 120.606 120.200 -0.546 0.000 2.118 327 E HA -0.190 4.135 4.350 -0.042 0.000 0.195 327 E C 1.759 177.977 176.600 -0.637 0.000 0.992 327 E CA 1.545 57.228 56.400 -1.194 0.000 0.804 327 E CB -0.124 29.137 29.700 -0.731 0.000 0.741 327 E HN 0.780 nan 8.360 nan 0.000 0.458 328 D N 0.135 120.296 120.400 -0.398 0.000 2.263 328 D HA -0.190 4.425 4.640 -0.042 0.000 0.208 328 D C 1.256 177.293 176.300 -0.438 0.000 0.971 328 D CA 0.951 54.696 54.000 -0.425 0.000 0.867 328 D CB -0.400 40.085 40.800 -0.525 0.000 0.929 328 D HN 0.293 nan 8.370 nan 0.000 0.492 329 F N -0.750 119.196 119.950 -0.008 0.000 2.749 329 F HA 0.183 4.686 4.527 -0.040 0.000 0.300 329 F C 1.677 177.611 175.800 0.222 0.000 1.103 329 F CA -0.559 57.501 58.000 0.099 0.000 1.342 329 F CB 0.071 39.141 39.000 0.116 0.000 1.098 329 F HN -0.271 nan 8.300 nan 0.000 0.586 330 F N 1.740 121.766 119.950 0.127 0.000 2.065 330 F HA -0.243 4.259 4.527 -0.043 0.000 0.298 330 F C 2.597 178.422 175.800 0.041 0.000 1.112 330 F CA 1.664 59.705 58.000 0.069 0.000 1.212 330 F CB -1.236 37.780 39.000 0.026 0.000 0.975 330 F HN 0.200 nan 8.300 nan 0.000 0.476 331 E N 0.537 120.876 120.200 0.231 0.000 2.046 331 E HA -0.129 4.196 4.350 -0.042 0.000 0.190 331 E C -0.709 175.950 176.600 0.099 0.000 0.982 331 E CA 0.936 57.409 56.400 0.121 0.000 0.800 331 E CB -1.955 27.791 29.700 0.076 0.000 0.756 331 E HN 0.225 nan 8.360 nan 0.000 0.449 332 P HA -0.106 nan 4.420 nan 0.000 0.217 332 P C 1.879 179.248 177.300 0.115 0.000 1.150 332 P CA 1.003 64.169 63.100 0.111 0.000 0.832 332 P CB -0.042 31.741 31.700 0.139 0.000 0.787 333 V N 0.628 120.632 119.914 0.151 0.000 2.453 333 V HA -0.157 3.938 4.120 -0.042 0.000 0.247 333 V C 2.816 178.934 176.094 0.040 0.000 1.048 333 V CA 1.860 64.223 62.300 0.105 0.000 1.049 333 V CB -1.650 30.250 31.823 0.128 0.000 0.672 333 V HN 0.088 nan 8.190 nan 0.000 0.457 334 A N -0.398 122.437 122.820 0.025 0.000 1.908 334 A HA -0.331 3.964 4.320 -0.042 0.000 0.218 334 A C 2.255 179.829 177.584 -0.018 0.000 1.181 334 A CA 2.233 54.247 52.037 -0.038 0.000 0.627 334 A CB -0.537 18.435 19.000 -0.046 0.000 0.818 334 A HN 0.612 nan 8.150 nan 0.000 0.445 335 Q N -0.373 119.436 119.800 0.014 0.000 2.084 335 Q HA -0.125 4.189 4.340 -0.042 0.000 0.202 335 Q C 1.968 177.981 176.000 0.022 0.000 0.978 335 Q CA 1.486 57.299 55.803 0.018 0.000 0.844 335 Q CB -0.253 28.502 28.738 0.030 0.000 0.898 335 Q HN 0.684 nan 8.270 nan 0.000 0.426 336 L N 0.213 121.455 121.223 0.033 0.000 2.017 336 L HA -0.206 4.109 4.340 -0.042 0.000 0.208 336 L C 2.438 179.326 176.870 0.031 0.000 1.073 336 L CA 1.067 55.929 54.840 0.038 0.000 0.745 336 L CB -0.386 41.703 42.059 0.049 0.000 0.894 336 L HN 0.328 nan 8.230 nan 0.000 0.432 337 I N -0.973 119.605 120.570 0.013 0.000 2.286 337 I HA -0.244 3.901 4.170 -0.042 0.000 0.248 337 I C 2.809 178.929 176.117 0.005 0.000 1.115 337 I CA 0.704 62.007 61.300 0.005 0.000 1.392 337 I CB -0.312 37.663 38.000 -0.042 0.000 1.065 337 I HN 0.233 nan 8.210 nan 0.000 0.418 338 R N 1.237 121.732 120.500 -0.008 0.000 2.096 338 R HA -0.089 4.226 4.340 -0.042 0.000 0.235 338 R C 2.096 178.408 176.300 0.019 0.000 1.127 338 R CA 1.523 57.621 56.100 -0.004 0.000 0.968 338 R CB -0.697 29.595 30.300 -0.012 0.000 0.861 338 R HN 0.358 nan 8.270 nan 0.000 0.440 339 I N 0.237 120.824 120.570 0.027 0.000 2.142 339 I HA -0.283 3.862 4.170 -0.042 0.000 0.240 339 I C 2.396 178.549 176.117 0.060 0.000 1.078 339 I CA 1.541 62.866 61.300 0.041 0.000 1.343 339 I CB -0.414 37.609 38.000 0.040 0.000 1.046 339 I HN 0.125 nan 8.210 nan 0.000 0.405 340 A N 1.296 124.154 122.820 0.062 0.000 1.933 340 A HA -0.183 4.112 4.320 -0.042 0.000 0.218 340 A C 2.270 179.927 177.584 0.122 0.000 1.175 340 A CA 1.812 53.899 52.037 0.084 0.000 0.628 340 A CB -0.990 18.056 19.000 0.077 0.000 0.814 340 A HN 0.630 nan 8.150 nan 0.000 0.444 341 I N -4.099 116.532 120.570 0.101 0.000 2.830 341 I HA -0.046 4.099 4.170 -0.042 0.000 0.263 341 I C 0.414 176.617 176.117 0.143 0.000 1.230 341 I CA 1.618 62.989 61.300 0.117 0.000 1.480 341 I CB -0.174 37.858 38.000 0.053 0.000 1.095 341 I HN 0.021 nan 8.210 nan 0.000 0.455 342 D N 1.101 121.584 120.400 0.139 0.000 2.431 342 D HA 0.254 4.868 4.640 -0.042 0.000 0.213 342 D C 0.294 176.784 176.300 0.317 0.000 1.130 342 D CA -0.181 53.922 54.000 0.173 0.000 0.834 342 D CB 0.908 41.734 40.800 0.044 0.000 0.985 342 D HN 0.218 nan 8.370 nan 0.000 0.504 343 L N 1.918 123.292 121.223 0.253 0.000 2.410 343 L HA 0.078 4.393 4.340 -0.042 0.000 0.273 343 L C 0.163 177.084 176.870 0.085 0.000 1.152 343 L CA 0.537 55.460 54.840 0.139 0.000 0.855 343 L CB 0.314 42.423 42.059 0.083 0.000 1.129 343 L HN -0.041 nan 8.230 nan 0.000 0.463 344 D N 2.606 123.035 120.400 0.048 0.000 2.772 344 D HA -0.292 4.322 4.640 -0.042 0.000 0.233 344 D C -0.727 175.503 176.300 -0.116 0.000 1.143 344 D CA 1.001 54.982 54.000 -0.032 0.000 0.700 344 D CB -1.321 39.435 40.800 -0.073 0.000 1.076 344 D HN 0.476 nan 8.370 nan 0.000 0.430 345 Y N 0.000 120.310 120.300 0.016 0.000 2.660 345 Y HA 0.000 4.529 4.550 -0.035 0.000 0.201 345 Y CA 0.000 58.109 58.100 0.015 0.000 1.940 345 Y CB 0.000 38.469 38.460 0.016 0.000 1.050 345 Y HN 0.000 nan 8.280 nan 0.000 0.758