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 2v90_1_F DATA FIRST_RESID 245 DATA SEQUENCE MKPRCLHLEK GPQGFGFLLR EEKGLDGRPG QFLWEVDPGL PAKKAGMQAG DATA SEQUENCE DRLVAVAGES VEGLGHEETV SRIQGQGSCV SLTVVDPEAD RETSV 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 245 M HA 0.000 nan 4.480 nan 0.000 0.227 245 M C 0.000 176.294 176.300 -0.009 0.000 1.140 245 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 245 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 246 K N 2.133 122.526 120.400 -0.011 0.000 2.350 246 K HA 0.643 4.962 4.320 -0.001 0.000 0.279 246 K C -2.529 174.059 176.600 -0.019 0.000 1.027 246 K CA -1.030 55.249 56.287 -0.013 0.000 0.969 246 K CB 0.503 32.997 32.500 -0.011 0.000 0.954 246 K HN 0.844 nan 8.250 nan 0.000 0.474 247 P HA 0.115 nan 4.420 nan 0.000 0.267 247 P C -0.601 176.677 177.300 -0.037 0.000 1.200 247 P CA 0.035 63.114 63.100 -0.035 0.000 0.772 247 P CB 0.406 32.084 31.700 -0.037 0.000 0.855 248 R N 1.340 121.810 120.500 -0.049 0.000 2.409 248 R HA 0.449 4.788 4.340 -0.001 0.000 0.313 248 R C -0.926 175.327 176.300 -0.078 0.000 0.953 248 R CA -0.577 55.494 56.100 -0.050 0.000 0.849 248 R CB 1.229 31.503 30.300 -0.044 0.000 1.171 248 R HN 0.471 nan 8.270 nan 0.000 0.458 249 C N 6.274 125.526 119.300 -0.080 0.000 2.303 249 C HA 0.525 4.985 4.460 -0.001 0.000 0.341 249 C C -0.264 174.614 174.990 -0.186 0.000 1.244 249 C CA -0.400 58.530 59.018 -0.147 0.000 1.765 249 C CB -1.013 26.651 27.740 -0.127 0.000 2.379 249 C HN 0.722 nan 8.230 nan 0.000 0.530 250 L N 5.614 126.680 121.223 -0.261 0.000 2.333 250 L HA 0.531 4.871 4.340 -0.001 0.000 0.269 250 L C -0.714 175.932 176.870 -0.374 0.000 1.010 250 L CA -0.598 54.127 54.840 -0.193 0.000 0.818 250 L CB 1.710 43.709 42.059 -0.100 0.000 1.306 250 L HN 0.632 nan 8.230 nan 0.000 0.430 251 H N 2.351 121.411 119.070 -0.017 0.000 2.511 251 H HA 0.587 5.142 4.556 -0.001 0.000 0.328 251 H C -0.891 174.450 175.328 0.022 0.000 1.044 251 H CA -0.366 55.677 56.048 -0.008 0.000 1.212 251 H CB 1.171 30.935 29.762 0.003 0.000 1.428 251 H HN 0.270 nan 8.280 nan 0.000 0.483 252 L N 2.672 123.953 121.223 0.097 0.000 2.334 252 L HA 0.484 4.824 4.340 -0.001 0.000 0.276 252 L C -0.199 176.834 176.870 0.272 0.000 1.014 252 L CA -0.834 54.109 54.840 0.171 0.000 0.815 252 L CB 1.862 44.008 42.059 0.145 0.000 1.268 252 L HN 0.557 nan 8.230 nan 0.000 0.428 253 E N 2.229 122.596 120.200 0.277 0.000 2.176 253 E HA 0.277 4.627 4.350 -0.001 0.000 0.267 253 E C -0.982 175.746 176.600 0.213 0.000 0.893 253 E CA -0.777 55.772 56.400 0.248 0.000 0.761 253 E CB 1.866 31.646 29.700 0.133 0.000 1.133 253 E HN 0.353 nan 8.360 nan 0.000 0.409 254 K N 1.301 121.751 120.400 0.083 0.000 2.144 254 K HA 0.689 5.008 4.320 -0.001 0.000 0.270 254 K C 0.095 176.605 176.600 -0.149 0.000 1.005 254 K CA -0.732 55.398 56.287 -0.261 0.000 0.932 254 K CB 1.462 33.337 32.500 -1.041 0.000 1.021 254 K HN 0.481 nan 8.250 nan 0.000 0.462 255 G N 1.053 109.770 108.800 -0.138 0.000 2.990 255 G HA2 0.329 4.288 3.960 -0.001 0.000 0.208 255 G HA3 0.329 4.288 3.960 -0.001 0.000 0.208 255 G C -1.739 173.089 174.900 -0.121 0.000 1.334 255 G CA -1.147 43.897 45.100 -0.094 0.000 1.024 255 G HN 0.565 nan 8.290 nan 0.000 0.574 256 P HA -0.014 nan 4.420 nan 0.000 0.230 256 P C 0.761 178.009 177.300 -0.087 0.000 1.158 256 P CA 1.000 64.053 63.100 -0.078 0.000 0.769 256 P CB 0.281 31.951 31.700 -0.050 0.000 0.807 257 Q N -0.877 118.869 119.800 -0.090 0.000 2.282 257 Q HA 0.385 4.724 4.340 -0.001 0.000 0.206 257 Q C 1.007 176.934 176.000 -0.122 0.000 0.878 257 Q CA 0.298 56.053 55.803 -0.080 0.000 0.944 257 Q CB 0.486 29.197 28.738 -0.045 0.000 1.100 257 Q HN 0.188 nan 8.270 nan 0.000 0.509 258 G N 0.610 109.286 108.800 -0.207 0.000 2.587 258 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.212 258 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.212 258 G C -0.160 174.535 174.900 -0.342 0.000 1.327 258 G CA -0.372 44.512 45.100 -0.360 0.000 0.898 258 G HN 0.150 nan 8.290 nan 0.000 0.551 259 F N 1.563 121.473 119.950 -0.067 0.000 2.367 259 F HA 0.361 4.888 4.527 0.000 0.000 0.298 259 F C 2.389 178.237 175.800 0.080 0.000 1.094 259 F CA 1.845 59.856 58.000 0.019 0.000 1.409 259 F CB -0.118 38.922 39.000 0.067 0.000 1.064 259 F HN 1.945 nan 8.300 nan 0.000 0.528 260 G N 0.629 109.501 108.800 0.120 0.000 2.270 260 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.224 260 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.224 260 G C -0.330 174.733 174.900 0.272 0.000 1.079 260 G CA -0.118 45.072 45.100 0.150 0.000 0.807 260 G HN 0.461 nan 8.290 nan 0.000 0.492 261 F N -2.137 117.892 119.950 0.131 0.000 2.654 261 F HA 0.793 5.319 4.527 -0.000 0.000 0.308 261 F C -0.974 174.906 175.800 0.134 0.000 1.108 261 F CA -2.303 55.772 58.000 0.126 0.000 0.957 261 F CB 1.264 40.335 39.000 0.118 0.000 1.309 261 F HN 0.209 nan 8.300 nan 0.000 0.446 262 L N 3.803 125.233 121.223 0.346 0.000 2.264 262 L HA 0.645 4.985 4.340 -0.001 0.000 0.289 262 L C -1.302 175.836 176.870 0.448 0.000 1.044 262 L CA -0.641 54.370 54.840 0.284 0.000 0.807 262 L CB 1.095 43.301 42.059 0.245 0.000 1.192 262 L HN 0.792 nan 8.230 nan 0.000 0.425 263 L N 6.261 127.730 121.223 0.410 0.000 2.282 263 L HA 0.596 4.935 4.340 -0.001 0.000 0.288 263 L C -0.513 176.568 176.870 0.352 0.000 1.033 263 L CA 0.070 55.179 54.840 0.450 0.000 0.807 263 L CB 0.782 43.113 42.059 0.454 0.000 1.209 263 L HN 0.769 nan 8.230 nan 0.000 0.423 264 R N 4.145 124.818 120.500 0.287 0.000 2.628 264 R HA 0.366 4.705 4.340 -0.001 0.000 0.288 264 R C -1.033 175.340 176.300 0.122 0.000 0.980 264 R CA -0.640 55.461 56.100 0.000 0.000 0.891 264 R CB 1.528 31.588 30.300 -0.400 0.000 1.188 264 R HN 0.780 nan 8.270 nan 0.000 0.450 265 E N 2.793 122.972 120.200 -0.034 0.000 2.313 265 E HA 0.098 4.448 4.350 -0.001 0.000 0.276 265 E C -1.027 175.655 176.600 0.136 0.000 1.031 265 E CA -0.272 56.193 56.400 0.107 0.000 0.857 265 E CB 1.001 30.723 29.700 0.036 0.000 1.040 265 E HN 0.396 nan 8.360 nan 0.000 0.408 266 E N 3.485 123.889 120.200 0.341 0.000 2.246 266 E HA 0.232 4.581 4.350 -0.001 0.000 0.266 266 E C -1.137 175.625 176.600 0.269 0.000 0.880 266 E CA -0.708 55.859 56.400 0.279 0.000 0.762 266 E CB 1.826 31.709 29.700 0.306 0.000 1.180 266 E HN 0.426 nan 8.360 nan 0.000 0.416 267 K N 0.792 121.281 120.400 0.148 0.000 2.326 267 K HA 0.373 4.692 4.320 -0.001 0.000 0.275 267 K C 0.711 177.383 176.600 0.121 0.000 1.018 267 K CA -0.147 56.212 56.287 0.119 0.000 0.962 267 K CB 0.876 33.418 32.500 0.070 0.000 0.953 267 K HN 0.540 nan 8.250 nan 0.000 0.475 268 G N 1.374 110.243 108.800 0.116 0.000 2.563 268 G HA2 0.116 4.076 3.960 -0.001 0.000 0.283 268 G HA3 0.116 4.076 3.960 -0.001 0.000 0.283 268 G C 0.867 175.804 174.900 0.062 0.000 1.309 268 G CA -0.606 44.553 45.100 0.098 0.000 1.022 268 G HN 0.588 nan 8.290 nan 0.000 0.501 269 L N -0.166 121.086 121.223 0.048 0.000 2.131 269 L HA -0.054 4.286 4.340 -0.001 0.000 0.210 269 L C 2.435 179.323 176.870 0.031 0.000 1.092 269 L CA 1.543 56.403 54.840 0.033 0.000 0.759 269 L CB -0.177 41.898 42.059 0.026 0.000 0.903 269 L HN 0.717 nan 8.230 nan 0.000 0.435 270 D N -0.958 119.462 120.400 0.034 0.000 2.363 270 D HA -0.019 4.621 4.640 -0.001 0.000 0.226 270 D C 1.485 177.803 176.300 0.029 0.000 1.020 270 D CA 0.896 54.913 54.000 0.028 0.000 0.892 270 D CB 0.106 40.922 40.800 0.027 0.000 0.900 270 D HN 0.278 nan 8.370 nan 0.000 0.531 271 G N 0.062 108.884 108.800 0.036 0.000 2.195 271 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.246 271 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.246 271 G C 0.251 175.174 174.900 0.039 0.000 0.984 271 G CA -0.116 45.005 45.100 0.035 0.000 0.633 271 G HN 0.456 nan 8.290 nan 0.000 0.525 272 R N 1.684 122.210 120.500 0.044 0.000 2.357 272 R HA 0.446 4.785 4.340 -0.001 0.000 0.296 272 R C -2.267 174.070 176.300 0.061 0.000 1.052 272 R CA -1.390 54.735 56.100 0.042 0.000 0.988 272 R CB 1.075 31.395 30.300 0.033 0.000 1.025 272 R HN 0.194 nan 8.270 nan 0.000 0.469 273 P HA 0.124 nan 4.420 nan 0.000 0.278 273 P C -0.503 176.821 177.300 0.040 0.000 1.238 273 P CA -0.320 62.824 63.100 0.073 0.000 0.794 273 P CB 1.339 33.075 31.700 0.060 0.000 0.955 274 G N 2.121 110.961 108.800 0.065 0.000 2.432 274 G HA2 0.462 4.421 3.960 -0.001 0.000 0.331 274 G HA3 0.462 4.421 3.960 -0.001 0.000 0.331 274 G C -0.975 173.724 174.900 -0.334 0.000 1.170 274 G CA -0.425 44.533 45.100 -0.237 0.000 0.943 274 G HN 0.355 nan 8.290 nan 0.000 0.483 275 Q N 0.715 120.214 119.800 -0.501 0.000 2.325 275 Q HA 0.461 4.800 4.340 -0.001 0.000 0.262 275 Q C -1.310 174.410 176.000 -0.466 0.000 0.968 275 Q CA -0.306 55.354 55.803 -0.237 0.000 0.877 275 Q CB 2.017 30.714 28.738 -0.069 0.000 1.253 275 Q HN 0.419 nan 8.270 nan 0.000 0.448 276 F N 1.167 121.249 119.950 0.219 0.000 2.508 276 F HA 0.397 4.923 4.527 -0.001 0.000 0.325 276 F C 0.434 176.392 175.800 0.262 0.000 1.090 276 F CA -0.937 57.196 58.000 0.221 0.000 0.945 276 F CB 1.340 40.526 39.000 0.311 0.000 1.156 276 F HN 0.246 nan 8.300 nan 0.000 0.463 277 L N 3.377 124.777 121.223 0.295 0.000 2.454 277 L HA -0.045 4.295 4.340 -0.001 0.000 0.284 277 L C 0.958 178.011 176.870 0.305 0.000 1.139 277 L CA 0.094 55.083 54.840 0.248 0.000 0.911 277 L CB 0.319 42.388 42.059 0.017 0.000 1.262 277 L HN 0.844 nan 8.230 nan 0.000 0.453 278 W N 2.748 124.156 121.300 0.180 0.000 2.436 278 W HA -0.007 4.652 4.660 -0.001 0.000 0.284 278 W C 0.936 177.515 176.519 0.099 0.000 1.225 278 W CA 0.936 58.357 57.345 0.127 0.000 1.271 278 W CB 0.792 30.322 29.460 0.118 0.000 1.114 278 W HN 0.553 nan 8.180 nan 0.000 0.559 279 E N -0.364 120.018 120.200 0.303 0.000 2.375 279 E HA 0.257 4.606 4.350 -0.001 0.000 0.280 279 E C -1.765 174.967 176.600 0.219 0.000 0.972 279 E CA -0.312 56.209 56.400 0.202 0.000 0.782 279 E CB 2.463 32.295 29.700 0.219 0.000 1.229 279 E HN -0.324 nan 8.360 nan 0.000 0.439 280 V N 3.048 123.057 119.914 0.158 0.000 2.483 280 V HA 0.275 4.395 4.120 -0.001 0.000 0.297 280 V C -0.588 175.584 176.094 0.130 0.000 1.027 280 V CA -1.041 61.364 62.300 0.174 0.000 0.855 280 V CB 1.862 33.762 31.823 0.127 0.000 0.995 280 V HN 0.532 nan 8.190 nan 0.000 0.424 281 D N 5.897 126.380 120.400 0.139 0.000 2.383 281 D HA 0.256 4.896 4.640 -0.001 0.000 0.252 281 D C -2.435 173.913 176.300 0.081 0.000 1.166 281 D CA -1.144 52.914 54.000 0.097 0.000 0.879 281 D CB 1.484 42.336 40.800 0.087 0.000 1.164 281 D HN 0.280 nan 8.370 nan 0.000 0.462 282 P HA 0.096 nan 4.420 nan 0.000 0.264 282 P C 0.967 178.296 177.300 0.048 0.000 1.193 282 P CA 0.296 63.426 63.100 0.050 0.000 0.763 282 P CB 0.627 32.350 31.700 0.038 0.000 0.810 283 G N 1.739 110.568 108.800 0.049 0.000 2.179 283 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.260 283 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.260 283 G C -0.031 174.899 174.900 0.049 0.000 0.977 283 G CA -0.248 44.878 45.100 0.043 0.000 0.641 283 G HN 0.448 nan 8.290 nan 0.000 0.533 284 L N -0.264 120.998 121.223 0.065 0.000 2.400 284 L HA 0.381 4.720 4.340 -0.001 0.000 0.264 284 L C -0.639 176.298 176.870 0.111 0.000 1.061 284 L CA -2.199 52.688 54.840 0.078 0.000 0.799 284 L CB 1.179 43.287 42.059 0.081 0.000 1.240 284 L HN -0.166 nan 8.230 nan 0.000 0.461 285 P HA -0.246 nan 4.420 nan 0.000 0.215 285 P C 1.245 178.652 177.300 0.179 0.000 1.163 285 P CA 1.901 65.105 63.100 0.174 0.000 0.894 285 P CB 0.142 31.996 31.700 0.257 0.000 0.791 286 A N -0.543 122.421 122.820 0.240 0.000 1.873 286 A HA -0.291 4.028 4.320 -0.001 0.000 0.218 286 A C 2.291 179.939 177.584 0.107 0.000 1.193 286 A CA 2.606 54.756 52.037 0.187 0.000 0.629 286 A CB -1.369 17.823 19.000 0.321 0.000 0.826 286 A HN 0.072 nan 8.150 nan 0.000 0.447 287 K N 0.138 120.607 120.400 0.115 0.000 2.063 287 K HA -0.112 4.207 4.320 -0.001 0.000 0.208 287 K C 1.906 178.540 176.600 0.058 0.000 1.048 287 K CA 1.956 58.288 56.287 0.074 0.000 0.928 287 K CB -0.231 32.314 32.500 0.075 0.000 0.713 287 K HN 0.512 nan 8.250 nan 0.000 0.442 288 K N -0.636 119.805 120.400 0.067 0.000 2.211 288 K HA -0.024 4.296 4.320 -0.001 0.000 0.203 288 K C 1.515 178.145 176.600 0.050 0.000 1.050 288 K CA 1.055 57.375 56.287 0.055 0.000 0.945 288 K CB -0.004 32.533 32.500 0.060 0.000 0.732 288 K HN 0.185 nan 8.250 nan 0.000 0.451 289 A N 0.345 123.198 122.820 0.054 0.000 2.278 289 A HA 0.247 4.566 4.320 -0.001 0.000 0.212 289 A C 1.266 178.860 177.584 0.018 0.000 1.213 289 A CA 0.656 52.717 52.037 0.040 0.000 0.840 289 A CB -0.266 18.759 19.000 0.042 0.000 0.866 289 A HN 0.392 nan 8.150 nan 0.000 0.489 290 G N -1.378 107.433 108.800 0.018 0.000 2.176 290 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.253 290 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.253 290 G C 0.263 175.158 174.900 -0.009 0.000 0.979 290 G CA 0.350 45.453 45.100 0.005 0.000 0.641 290 G HN 0.417 nan 8.290 nan 0.000 0.530 291 M N 0.383 119.974 119.600 -0.016 0.000 2.250 291 M HA 0.399 4.878 4.480 -0.001 0.000 0.325 291 M C 0.698 176.987 176.300 -0.019 0.000 1.084 291 M CA 0.936 56.211 55.300 -0.042 0.000 1.161 291 M CB 0.494 33.044 32.600 -0.084 0.000 1.481 291 M HN 0.316 nan 8.290 nan 0.000 0.449 292 Q N 1.008 120.790 119.800 -0.030 0.000 2.331 292 Q HA 0.588 4.927 4.340 -0.001 0.000 0.272 292 Q C -0.990 175.001 176.000 -0.015 0.000 1.062 292 Q CA -0.926 54.867 55.803 -0.016 0.000 0.806 292 Q CB 2.142 30.866 28.738 -0.023 0.000 1.312 292 Q HN 0.814 nan 8.270 nan 0.000 0.431 293 A N 0.917 123.732 122.820 -0.007 0.000 2.548 293 A HA 0.419 4.739 4.320 -0.001 0.000 0.247 293 A C 1.208 178.750 177.584 -0.071 0.000 1.067 293 A CA 1.297 53.320 52.037 -0.023 0.000 0.757 293 A CB -0.674 18.305 19.000 -0.036 0.000 0.996 293 A HN 1.098 nan 8.150 nan 0.000 0.504 294 G N 2.154 110.909 108.800 -0.076 0.000 2.238 294 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.217 294 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.217 294 G C 0.002 174.921 174.900 0.032 0.000 0.996 294 G CA 0.153 45.201 45.100 -0.087 0.000 0.632 294 G HN 0.816 nan 8.290 nan 0.000 0.503 295 D N 0.745 121.161 120.400 0.027 0.000 2.506 295 D HA 0.302 4.942 4.640 -0.001 0.000 0.234 295 D C 0.876 177.240 176.300 0.106 0.000 1.143 295 D CA 0.328 54.345 54.000 0.027 0.000 0.871 295 D CB 0.531 41.301 40.800 -0.050 0.000 1.190 295 D HN 0.491 nan 8.370 nan 0.000 0.459 296 R N 1.916 122.461 120.500 0.075 0.000 2.312 296 R HA 0.304 4.643 4.340 -0.001 0.000 0.311 296 R C -0.672 175.543 176.300 -0.141 0.000 1.004 296 R CA -0.879 55.193 56.100 -0.047 0.000 0.902 296 R CB 0.586 30.858 30.300 -0.046 0.000 1.073 296 R HN 0.244 nan 8.270 nan 0.000 0.457 297 L N 6.557 127.655 121.223 -0.208 0.000 2.315 297 L HA 0.095 4.435 4.340 -0.001 0.000 0.283 297 L C 0.558 177.327 176.870 -0.168 0.000 1.089 297 L CA 0.397 55.124 54.840 -0.188 0.000 0.833 297 L CB 1.534 43.490 42.059 -0.172 0.000 1.170 297 L HN 0.680 nan 8.230 nan 0.000 0.442 298 V N 2.207 122.040 119.914 -0.135 0.000 3.570 298 V HA 0.740 4.859 4.120 -0.001 0.000 0.257 298 V C 0.515 176.554 176.094 -0.091 0.000 1.272 298 V CA 0.543 62.779 62.300 -0.107 0.000 1.079 298 V CB -0.100 31.672 31.823 -0.085 0.000 0.829 298 V HN 0.827 nan 8.190 nan 0.000 0.454 299 A N -0.106 122.654 122.820 -0.100 0.000 2.549 299 A HA 0.824 5.143 4.320 -0.001 0.000 0.297 299 A C -1.228 176.296 177.584 -0.101 0.000 1.061 299 A CA -0.424 51.560 52.037 -0.088 0.000 0.690 299 A CB 2.255 21.208 19.000 -0.078 0.000 1.287 299 A HN 0.501 nan 8.150 nan 0.000 0.402 300 V N 1.260 121.124 119.914 -0.083 0.000 2.487 300 V HA 0.628 4.747 4.120 -0.001 0.000 0.298 300 V C 0.855 176.910 176.094 -0.065 0.000 1.028 300 V CA 0.413 62.663 62.300 -0.084 0.000 0.860 300 V CB 0.906 32.689 31.823 -0.067 0.000 0.991 300 V HN 2.540 nan 8.190 nan 0.000 0.427 301 A N 3.899 126.676 122.820 -0.071 0.000 2.791 301 A HA 0.047 4.366 4.320 -0.001 0.000 0.292 301 A C 1.761 179.326 177.584 -0.031 0.000 1.487 301 A CA 1.342 53.355 52.037 -0.041 0.000 0.760 301 A CB -1.575 17.411 19.000 -0.023 0.000 1.031 301 A HN 2.710 nan 8.150 nan 0.000 0.503 302 G N -2.162 106.612 108.800 -0.045 0.000 2.184 302 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.264 302 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.264 302 G C -0.095 174.786 174.900 -0.031 0.000 0.975 302 G CA 1.039 46.120 45.100 -0.032 0.000 0.642 302 G HN 1.241 nan 8.290 nan 0.000 0.536 303 E N 0.419 120.598 120.200 -0.035 0.000 2.191 303 E HA 0.539 4.888 4.350 -0.001 0.000 0.274 303 E C -0.116 176.461 176.600 -0.039 0.000 0.948 303 E CA -0.338 56.044 56.400 -0.031 0.000 0.802 303 E CB 1.547 31.232 29.700 -0.025 0.000 1.137 303 E HN 0.111 nan 8.360 nan 0.000 0.397 304 S N 1.266 116.945 115.700 -0.035 0.000 2.516 304 S HA 0.041 4.511 4.470 -0.001 0.000 0.282 304 S C 0.590 175.165 174.600 -0.043 0.000 1.286 304 S CA -0.532 57.644 58.200 -0.041 0.000 1.066 304 S CB 0.302 63.482 63.200 -0.033 0.000 0.884 304 S HN 0.445 nan 8.310 nan 0.000 0.491 305 V N 2.399 122.280 119.914 -0.055 0.000 3.177 305 V HA 0.461 4.580 4.120 -0.001 0.000 0.342 305 V C 0.322 176.378 176.094 -0.065 0.000 1.379 305 V CA -0.531 61.736 62.300 -0.056 0.000 1.191 305 V CB -0.276 31.509 31.823 -0.063 0.000 1.167 305 V HN 0.676 nan 8.190 nan 0.000 0.471 306 E N 1.962 122.126 120.200 -0.059 0.000 2.376 306 E HA 0.338 4.687 4.350 -0.001 0.000 0.266 306 E C 1.359 177.933 176.600 -0.042 0.000 1.009 306 E CA 0.995 57.359 56.400 -0.059 0.000 0.902 306 E CB 1.117 30.791 29.700 -0.044 0.000 0.972 306 E HN 0.811 nan 8.360 nan 0.000 0.439 307 G N 2.530 111.305 108.800 -0.041 0.000 2.166 307 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.260 307 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.260 307 G C -0.008 174.884 174.900 -0.013 0.000 0.986 307 G CA 0.526 45.616 45.100 -0.017 0.000 0.683 307 G HN 0.377 nan 8.290 nan 0.000 0.527 308 L N 0.992 122.200 121.223 -0.024 0.000 2.360 308 L HA 0.821 5.160 4.340 -0.001 0.000 0.271 308 L C 1.121 177.991 176.870 -0.001 0.000 1.057 308 L CA 0.179 55.010 54.840 -0.015 0.000 0.803 308 L CB 1.195 43.238 42.059 -0.027 0.000 1.207 308 L HN 0.296 nan 8.230 nan 0.000 0.445 309 G N 0.426 109.233 108.800 0.012 0.000 2.634 309 G HA2 0.105 4.064 3.960 -0.001 0.000 0.255 309 G HA3 0.105 4.064 3.960 -0.001 0.000 0.255 309 G C 0.400 175.334 174.900 0.057 0.000 1.205 309 G CA 0.197 45.322 45.100 0.041 0.000 0.884 309 G HN 0.908 nan 8.290 nan 0.000 0.549 310 H N -0.381 118.689 119.070 0.000 0.000 2.326 310 H HA -0.056 4.499 4.556 -0.001 0.000 0.301 310 H C 2.287 177.619 175.328 0.007 0.000 1.081 310 H CA 2.139 58.190 56.048 0.005 0.000 1.334 310 H CB 0.365 30.130 29.762 0.004 0.000 1.385 310 H HN 0.452 nan 8.280 nan 0.000 0.504 311 E N 0.168 120.372 120.200 0.006 0.000 2.107 311 E HA -0.149 4.201 4.350 -0.001 0.000 0.191 311 E C 2.229 178.788 176.600 -0.069 0.000 0.982 311 E CA 1.106 57.477 56.400 -0.050 0.000 0.809 311 E CB -0.166 29.546 29.700 0.021 0.000 0.756 311 E HN 0.580 nan 8.360 nan 0.000 0.459 312 E N 0.754 120.930 120.200 -0.040 0.000 2.110 312 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 312 E C 1.846 178.413 176.600 -0.056 0.000 0.988 312 E CA 1.777 58.155 56.400 -0.036 0.000 0.804 312 E CB -0.286 29.403 29.700 -0.019 0.000 0.745 312 E HN 0.093 nan 8.360 nan 0.000 0.458 313 T N -0.193 114.314 114.554 -0.080 0.000 2.821 313 T HA -0.093 4.256 4.350 -0.001 0.000 0.267 313 T C 1.871 176.511 174.700 -0.099 0.000 1.046 313 T CA 1.295 63.344 62.100 -0.085 0.000 1.139 313 T CB -0.280 68.536 68.868 -0.087 0.000 0.871 313 T HN 0.025 nan 8.240 nan 0.000 0.454 314 V N 2.345 122.156 119.914 -0.172 0.000 2.358 314 V HA -0.170 3.949 4.120 -0.001 0.000 0.246 314 V C 2.835 178.891 176.094 -0.064 0.000 1.047 314 V CA 1.951 64.165 62.300 -0.145 0.000 1.035 314 V CB -0.919 30.770 31.823 -0.224 0.000 0.658 314 V HN 0.638 nan 8.190 nan 0.000 0.452 315 S N 0.515 116.181 115.700 -0.056 0.000 2.368 315 S HA -0.240 4.230 4.470 -0.001 0.000 0.224 315 S C 2.058 176.649 174.600 -0.014 0.000 1.029 315 S CA 1.304 59.489 58.200 -0.026 0.000 0.988 315 S CB -0.511 62.676 63.200 -0.021 0.000 0.838 315 S HN 0.526 nan 8.310 nan 0.000 0.462 316 R N 0.927 121.414 120.500 -0.022 0.000 2.091 316 R HA 0.032 4.372 4.340 -0.001 0.000 0.238 316 R C 2.327 178.622 176.300 -0.007 0.000 1.136 316 R CA 1.880 57.970 56.100 -0.016 0.000 0.959 316 R CB -0.690 29.595 30.300 -0.026 0.000 0.856 316 R HN 0.472 nan 8.270 nan 0.000 0.437 317 I N 0.636 121.203 120.570 -0.004 0.000 2.142 317 I HA -0.316 3.853 4.170 -0.001 0.000 0.240 317 I C 2.401 178.557 176.117 0.066 0.000 1.078 317 I CA 1.504 62.814 61.300 0.016 0.000 1.343 317 I CB -0.298 37.726 38.000 0.040 0.000 1.046 317 I HN 0.236 nan 8.210 nan 0.000 0.405 318 Q N 0.425 120.258 119.800 0.055 0.000 2.124 318 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 318 Q C 2.295 178.326 176.000 0.052 0.000 0.977 318 Q CA 1.449 57.290 55.803 0.064 0.000 0.850 318 Q CB -0.450 28.305 28.738 0.029 0.000 0.901 318 Q HN 0.649 nan 8.270 nan 0.000 0.429 319 G N 0.351 109.170 108.800 0.031 0.000 2.527 319 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.219 319 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.219 319 G C 1.310 176.230 174.900 0.034 0.000 1.117 319 G CA 0.408 45.523 45.100 0.025 0.000 0.759 319 G HN 0.173 nan 8.290 nan 0.000 0.556 320 Q N -0.363 119.468 119.800 0.051 0.000 2.402 320 Q HA 0.230 4.569 4.340 -0.001 0.000 0.206 320 Q C 1.784 177.839 176.000 0.091 0.000 0.919 320 Q CA 0.660 56.499 55.803 0.060 0.000 0.923 320 Q CB 0.398 29.165 28.738 0.048 0.000 1.048 320 Q HN 0.473 nan 8.270 nan 0.000 0.515 321 G N 0.948 109.812 108.800 0.107 0.000 2.514 321 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.265 321 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.265 321 G C 0.867 175.865 174.900 0.164 0.000 1.150 321 G CA 0.928 46.089 45.100 0.101 0.000 0.959 321 G HN 0.406 nan 8.290 nan 0.000 0.556 322 S N -1.410 114.360 115.700 0.118 0.000 2.436 322 S HA 0.242 4.712 4.470 -0.001 0.000 0.228 322 S C 1.005 175.741 174.600 0.227 0.000 1.014 322 S CA 1.398 59.664 58.200 0.109 0.000 0.950 322 S CB -0.092 63.138 63.200 0.049 0.000 0.784 322 S HN 1.283 nan 8.310 nan 0.000 0.504 323 C N 1.627 121.055 119.300 0.213 0.000 2.340 323 C HA 0.863 5.322 4.460 -0.001 0.000 0.323 323 C C -0.180 174.902 174.990 0.153 0.000 1.260 323 C CA -0.800 58.341 59.018 0.205 0.000 1.464 323 C CB 0.877 28.695 27.740 0.129 0.000 2.156 323 C HN 0.404 nan 8.230 nan 0.000 0.476 324 V N 3.346 123.310 119.914 0.083 0.000 2.841 324 V HA 0.713 4.833 4.120 -0.001 0.000 0.310 324 V C -0.251 175.783 176.094 -0.100 0.000 1.090 324 V CA -0.024 62.237 62.300 -0.064 0.000 0.930 324 V CB 2.480 34.146 31.823 -0.261 0.000 1.014 324 V HN 0.872 nan 8.190 nan 0.000 0.425 325 S N 5.945 121.583 115.700 -0.104 0.000 2.499 325 S HA 0.785 5.254 4.470 -0.001 0.000 0.279 325 S C -0.966 173.495 174.600 -0.231 0.000 1.219 325 S CA -0.451 57.610 58.200 -0.232 0.000 1.062 325 S CB 0.320 63.408 63.200 -0.186 0.000 0.978 325 S HN 0.582 nan 8.310 nan 0.000 0.489 326 L N 3.980 125.038 121.223 -0.275 0.000 2.410 326 L HA 0.466 4.805 4.340 -0.001 0.000 0.270 326 L C -0.433 176.305 176.870 -0.219 0.000 0.983 326 L CA -0.713 53.989 54.840 -0.230 0.000 0.822 326 L CB 2.547 44.454 42.059 -0.253 0.000 1.285 326 L HN 0.519 nan 8.230 nan 0.000 0.409 327 T N 2.573 117.022 114.554 -0.175 0.000 2.795 327 T HA 0.581 4.930 4.350 -0.001 0.000 0.282 327 T C -0.182 174.434 174.700 -0.141 0.000 0.980 327 T CA -0.540 61.472 62.100 -0.146 0.000 1.012 327 T CB 1.829 70.630 68.868 -0.112 0.000 0.936 327 T HN 0.414 nan 8.240 nan 0.000 0.457 328 V N 0.748 120.585 119.914 -0.128 0.000 2.960 328 V HA 0.906 5.025 4.120 -0.001 0.000 0.315 328 V C -0.768 175.280 176.094 -0.077 0.000 1.087 328 V CA -0.930 61.299 62.300 -0.118 0.000 0.982 328 V CB 2.008 33.750 31.823 -0.136 0.000 1.039 328 V HN 0.579 nan 8.190 nan 0.000 0.437 329 V N 2.742 122.622 119.914 -0.057 0.000 2.409 329 V HA 0.445 4.564 4.120 -0.001 0.000 0.291 329 V C -0.432 175.654 176.094 -0.013 0.000 1.020 329 V CA -0.413 61.869 62.300 -0.029 0.000 0.848 329 V CB 1.276 33.090 31.823 -0.015 0.000 0.990 329 V HN 1.007 nan 8.190 nan 0.000 0.430 330 D N 6.442 126.832 120.400 -0.017 0.000 2.362 330 D HA 0.291 4.930 4.640 -0.001 0.000 0.242 330 D C -2.116 174.181 176.300 -0.005 0.000 1.132 330 D CA -0.637 53.354 54.000 -0.014 0.000 0.907 330 D CB 1.487 42.276 40.800 -0.020 0.000 1.195 330 D HN 0.329 nan 8.370 nan 0.000 0.429 331 P HA 0.221 nan 4.420 nan 0.000 0.278 331 P C -0.543 176.742 177.300 -0.025 0.000 1.266 331 P CA -0.539 62.549 63.100 -0.019 0.000 0.807 331 P CB 0.858 32.533 31.700 -0.042 0.000 1.094 332 E N -0.092 120.091 120.200 -0.029 0.000 2.324 332 E HA 0.273 4.623 4.350 -0.001 0.000 0.271 332 E C 1.284 177.863 176.600 -0.036 0.000 1.028 332 E CA 0.024 56.407 56.400 -0.029 0.000 0.890 332 E CB 0.241 29.924 29.700 -0.027 0.000 1.004 332 E HN 0.401 nan 8.360 nan 0.000 0.431 333 A N 4.008 126.809 122.820 -0.031 0.000 1.986 333 A HA -0.223 4.097 4.320 -0.001 0.000 0.220 333 A C 1.178 178.741 177.584 -0.036 0.000 1.171 333 A CA 2.085 54.103 52.037 -0.032 0.000 0.640 333 A CB -0.318 18.668 19.000 -0.024 0.000 0.811 333 A HN 0.650 nan 8.150 nan 0.000 0.451 334 D N -1.869 118.512 120.400 -0.033 0.000 2.402 334 D HA 0.059 4.698 4.640 -0.001 0.000 0.216 334 D C 0.674 176.952 176.300 -0.036 0.000 1.128 334 D CA -0.156 53.825 54.000 -0.031 0.000 0.833 334 D CB -0.306 40.480 40.800 -0.024 0.000 0.971 334 D HN 0.422 nan 8.370 nan 0.000 0.503 335 R N 1.238 121.711 120.500 -0.045 0.000 3.534 335 R HA 0.225 4.565 4.340 -0.001 0.000 0.312 335 R C -0.260 175.998 176.300 -0.070 0.000 1.419 335 R CA -0.183 55.886 56.100 -0.052 0.000 1.262 335 R CB 0.102 30.371 30.300 -0.051 0.000 1.437 335 R HN 0.410 nan 8.270 nan 0.000 0.627 336 E N 0.015 120.175 120.200 -0.067 0.000 2.292 336 E HA 0.415 4.764 4.350 -0.001 0.000 0.272 336 E C -1.254 175.312 176.600 -0.057 0.000 0.881 336 E CA -0.856 55.497 56.400 -0.078 0.000 0.754 336 E CB 2.176 31.820 29.700 -0.094 0.000 1.201 336 E HN -0.187 nan 8.360 nan 0.000 0.425 337 T N 1.398 115.920 114.554 -0.052 0.000 2.971 337 T HA 0.266 4.615 4.350 -0.001 0.000 0.304 337 T C -0.908 173.772 174.700 -0.033 0.000 1.038 337 T CA -0.846 61.232 62.100 -0.037 0.000 1.007 337 T CB 1.664 70.513 68.868 -0.030 0.000 1.055 337 T HN 0.453 nan 8.240 nan 0.000 0.451 338 S N 2.761 118.445 115.700 -0.026 0.000 2.465 338 S HA 0.624 5.093 4.470 -0.001 0.000 0.279 338 S C 0.318 174.910 174.600 -0.014 0.000 1.201 338 S CA -0.571 57.618 58.200 -0.019 0.000 1.053 338 S CB -0.340 62.850 63.200 -0.016 0.000 0.953 338 S HN 0.697 nan 8.310 nan 0.000 0.488 339 V N 0.000 119.907 119.914 -0.011 0.000 2.409 339 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 339 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 339 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 339 V HN 0.000 nan 8.190 nan 0.000 0.556