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 1u36_1_A DATA FIRST_RESID 247 DATA SEQUENCE NLKIVRMDRT AGCVTGGEEI WLLCDKVQKD DIQIRFYEEE XXXXVWEGFG DATA SEQUENCE DFSPTDVHRQ FAICFKTPKY KDVNITKPAS VFVQLRRKSD LETSEPKPFL DATA SEQUENCE YYPE 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 247 N HA 0.000 nan 4.740 nan 0.000 0.220 247 N C 0.000 175.516 175.510 0.011 0.000 1.280 247 N CA 0.000 53.055 53.050 0.009 0.000 0.885 247 N CB 0.000 38.487 38.487 0.001 0.000 1.341 248 L N 1.829 123.057 121.223 0.007 0.000 2.309 248 L HA 0.562 4.903 4.340 0.001 0.000 0.282 248 L C -0.375 176.505 176.870 0.017 0.000 1.036 248 L CA -0.041 54.804 54.840 0.008 0.000 0.806 248 L CB 1.684 43.744 42.059 0.001 0.000 1.220 248 L HN 0.076 nan 8.230 nan 0.000 0.429 249 K N 3.441 123.855 120.400 0.024 0.000 2.571 249 K HA 0.456 4.777 4.320 0.001 0.000 0.252 249 K C -1.433 175.189 176.600 0.038 0.000 0.956 249 K CA -0.472 55.835 56.287 0.032 0.000 0.822 249 K CB 1.317 33.842 32.500 0.042 0.000 1.286 249 K HN 0.492 nan 8.250 nan 0.000 0.439 250 I N 5.357 125.947 120.570 0.033 0.000 2.363 250 I HA 0.013 4.183 4.170 0.001 0.000 0.292 250 I C 1.225 177.375 176.117 0.054 0.000 1.075 250 I CA -0.365 60.959 61.300 0.040 0.000 1.333 250 I CB 1.135 39.152 38.000 0.029 0.000 1.415 250 I HN 0.470 nan 8.210 nan 0.000 0.502 251 V N 6.455 126.409 119.914 0.067 0.000 2.446 251 V HA 0.080 4.201 4.120 0.001 0.000 0.244 251 V C 1.043 177.176 176.094 0.066 0.000 1.039 251 V CA 1.277 63.615 62.300 0.065 0.000 1.045 251 V CB -0.358 31.508 31.823 0.072 0.000 0.681 251 V HN 0.720 nan 8.190 nan 0.000 0.459 252 R N -1.532 119.017 120.500 0.082 0.000 2.692 252 R HA 0.634 4.975 4.340 0.001 0.000 0.269 252 R C -1.523 174.848 176.300 0.117 0.000 1.030 252 R CA -0.555 55.597 56.100 0.087 0.000 0.882 252 R CB 2.127 32.476 30.300 0.082 0.000 1.250 252 R HN 0.127 nan 8.270 nan 0.000 0.465 253 M N 1.212 120.884 119.600 0.120 0.000 2.457 253 M HA 0.187 4.667 4.480 0.001 0.000 0.300 253 M C -0.029 176.343 176.300 0.119 0.000 1.141 253 M CA -0.643 54.752 55.300 0.159 0.000 0.901 253 M CB 2.150 34.861 32.600 0.184 0.000 1.687 253 M HN 0.675 nan 8.290 nan 0.000 0.449 254 D N 0.742 121.210 120.400 0.113 0.000 2.355 254 D HA 0.028 4.669 4.640 0.001 0.000 0.218 254 D C 0.021 176.322 176.300 0.001 0.000 1.004 254 D CA 0.642 54.655 54.000 0.021 0.000 0.880 254 D CB 0.486 41.242 40.800 -0.073 0.000 0.911 254 D HN 0.227 nan 8.370 nan 0.000 0.528 255 R N -0.563 119.971 120.500 0.057 0.000 2.535 255 R HA 0.288 4.629 4.340 0.001 0.000 0.274 255 R C -0.395 175.985 176.300 0.132 0.000 1.090 255 R CA -0.097 56.038 56.100 0.058 0.000 0.930 255 R CB 1.636 31.974 30.300 0.064 0.000 1.223 255 R HN 0.114 nan 8.270 nan 0.000 0.441 256 T N -1.597 112.974 114.554 0.027 0.000 3.228 256 T HA 0.613 4.964 4.350 0.001 0.000 0.278 256 T C 0.194 174.569 174.700 -0.542 0.000 1.014 256 T CA -0.178 61.908 62.100 -0.023 0.000 0.904 256 T CB 0.481 69.337 68.868 -0.019 0.000 1.110 256 T HN 0.545 nan 8.240 nan 0.000 0.541 257 A N -0.326 122.143 122.820 -0.584 0.000 2.594 257 A HA 1.015 5.336 4.320 0.001 0.000 0.291 257 A C -0.223 177.085 177.584 -0.460 0.000 1.105 257 A CA -0.523 50.982 52.037 -0.887 0.000 0.694 257 A CB 1.441 20.277 19.000 -0.274 0.000 1.291 257 A HN 0.952 nan 8.150 nan 0.000 0.410 258 G N -1.440 107.062 108.800 -0.496 0.000 2.523 258 G HA2 0.510 4.470 3.960 0.001 0.000 0.291 258 G HA3 0.510 4.470 3.960 0.001 0.000 0.291 258 G C -0.967 173.389 174.900 -0.905 0.000 1.450 258 G CA 0.077 44.980 45.100 -0.327 0.000 0.790 258 G HN 1.555 nan 8.290 nan 0.000 0.496 259 C N 0.949 119.833 119.300 -0.694 0.000 2.644 259 C HA 0.396 4.856 4.460 0.001 0.000 0.417 259 C C 2.509 177.463 174.990 -0.059 0.000 1.304 259 C CA 0.170 58.845 59.018 -0.570 0.000 2.035 259 C CB 0.065 27.719 27.740 -0.144 0.000 2.673 259 C HN 1.236 nan 8.230 nan 0.000 0.602 260 V N 3.509 123.387 119.914 -0.060 0.000 2.546 260 V HA -0.154 3.967 4.120 0.001 0.000 0.254 260 V C 1.946 178.015 176.094 -0.041 0.000 1.076 260 V CA 2.607 64.862 62.300 -0.075 0.000 1.087 260 V CB -1.969 29.813 31.823 -0.067 0.000 0.674 260 V HN 1.026 nan 8.190 nan 0.000 0.470 261 T N -2.231 112.324 114.554 0.001 0.000 3.007 261 T HA 0.341 4.692 4.350 0.001 0.000 0.270 261 T C 1.380 176.106 174.700 0.044 0.000 1.107 261 T CA 0.882 62.992 62.100 0.016 0.000 1.118 261 T CB -0.826 68.056 68.868 0.024 0.000 0.889 261 T HN 1.764 nan 8.240 nan 0.000 0.506 262 G N 0.764 109.615 108.800 0.087 0.000 2.697 262 G HA2 0.247 4.208 3.960 0.001 0.000 0.240 262 G HA3 0.247 4.208 3.960 0.001 0.000 0.240 262 G C 0.718 175.666 174.900 0.080 0.000 1.346 262 G CA 0.049 45.215 45.100 0.110 0.000 0.887 262 G HN 1.677 nan 8.290 nan 0.000 0.569 263 G N -1.284 107.564 108.800 0.080 0.000 2.153 263 G HA2 -0.141 3.819 3.960 0.001 0.000 0.252 263 G HA3 -0.141 3.819 3.960 0.001 0.000 0.252 263 G C 0.158 175.096 174.900 0.064 0.000 0.994 263 G CA 1.563 46.707 45.100 0.074 0.000 0.698 263 G HN 1.191 nan 8.290 nan 0.000 0.521 264 E N 0.120 120.355 120.200 0.058 0.000 2.191 264 E HA 0.417 4.768 4.350 0.001 0.000 0.278 264 E C 0.058 176.653 176.600 -0.009 0.000 0.972 264 E CA -0.634 55.789 56.400 0.038 0.000 0.804 264 E CB 1.408 31.142 29.700 0.056 0.000 1.110 264 E HN 0.428 nan 8.360 nan 0.000 0.394 265 E N 3.804 123.995 120.200 -0.015 0.000 2.290 265 E HA 0.204 4.555 4.350 0.001 0.000 0.277 265 E C -0.863 175.659 176.600 -0.130 0.000 1.035 265 E CA -0.067 56.304 56.400 -0.049 0.000 0.873 265 E CB 0.540 30.275 29.700 0.058 0.000 1.029 265 E HN 0.381 nan 8.360 nan 0.000 0.419 266 I N 3.984 124.336 120.570 -0.362 0.000 2.689 266 I HA 0.368 4.539 4.170 0.001 0.000 0.299 266 I C -0.935 175.130 176.117 -0.087 0.000 1.059 266 I CA -1.073 60.042 61.300 -0.310 0.000 1.055 266 I CB 1.341 39.109 38.000 -0.387 0.000 1.243 266 I HN 0.526 nan 8.210 nan 0.000 0.425 267 W N 5.777 126.990 121.300 -0.144 0.000 2.606 267 W HA 0.638 5.299 4.660 0.001 0.000 0.332 267 W C -0.797 175.800 176.519 0.130 0.000 1.052 267 W CA -1.031 56.319 57.345 0.009 0.000 1.223 267 W CB 1.369 30.831 29.460 0.004 0.000 1.383 267 W HN 0.122 nan 8.180 nan 0.000 0.524 268 L N 1.294 122.752 121.223 0.391 0.000 2.370 268 L HA 0.761 5.101 4.340 0.001 0.000 0.266 268 L C -1.286 175.690 176.870 0.177 0.000 1.002 268 L CA -1.309 53.692 54.840 0.269 0.000 0.818 268 L CB 1.217 43.420 42.059 0.240 0.000 1.325 268 L HN 0.256 nan 8.230 nan 0.000 0.418 269 L N 2.624 123.942 121.223 0.158 0.000 2.307 269 L HA 0.797 5.137 4.340 0.001 0.000 0.282 269 L C -0.176 176.765 176.870 0.118 0.000 1.051 269 L CA -0.580 54.344 54.840 0.141 0.000 0.804 269 L CB 1.510 43.649 42.059 0.133 0.000 1.197 269 L HN 1.021 nan 8.230 nan 0.000 0.431 270 C N -1.141 118.242 119.300 0.138 0.000 3.080 270 C HA 0.603 5.064 4.460 0.001 0.000 0.307 270 C C -0.205 174.908 174.990 0.205 0.000 1.311 270 C CA -1.165 57.924 59.018 0.118 0.000 1.533 270 C CB 1.632 29.402 27.740 0.051 0.000 1.970 270 C HN 0.663 nan 8.230 nan 0.000 0.467 271 D N 0.588 121.082 120.400 0.158 0.000 2.369 271 D HA 0.167 4.807 4.640 0.001 0.000 0.241 271 D C -0.075 176.284 176.300 0.098 0.000 1.271 271 D CA 0.118 54.244 54.000 0.211 0.000 0.942 271 D CB 0.485 41.358 40.800 0.121 0.000 1.129 271 D HN 0.641 nan 8.370 nan 0.000 0.476 272 K N 0.509 120.913 120.400 0.006 0.000 2.447 272 K HA 0.187 4.508 4.320 0.001 0.000 0.281 272 K C -0.409 176.045 176.600 -0.244 0.000 1.031 272 K CA -0.246 55.780 56.287 -0.434 0.000 1.019 272 K CB 0.148 32.391 32.500 -0.429 0.000 0.918 272 K HN 0.272 nan 8.250 nan 0.000 0.476 273 V N 1.085 120.837 119.914 -0.270 0.000 3.019 273 V HA 0.443 4.564 4.120 0.001 0.000 0.317 273 V C -1.020 174.984 176.094 -0.150 0.000 1.094 273 V CA -1.068 61.142 62.300 -0.151 0.000 1.000 273 V CB 1.981 33.750 31.823 -0.091 0.000 1.060 273 V HN 0.616 nan 8.190 nan 0.000 0.443 274 Q N 1.862 121.611 119.800 -0.085 0.000 2.303 274 Q HA 0.291 4.632 4.340 0.001 0.000 0.257 274 Q C 0.864 176.848 176.000 -0.027 0.000 0.941 274 Q CA -0.303 55.461 55.803 -0.065 0.000 0.931 274 Q CB 1.702 30.411 28.738 -0.049 0.000 1.215 274 Q HN 1.025 nan 8.270 nan 0.000 0.437 275 K N 1.439 121.826 120.400 -0.022 0.000 2.218 275 K HA -0.166 4.154 4.320 0.001 0.000 0.205 275 K C 0.010 176.641 176.600 0.051 0.000 1.046 275 K CA 1.619 57.925 56.287 0.032 0.000 0.933 275 K CB 0.271 32.784 32.500 0.022 0.000 0.728 275 K HN 0.310 nan 8.250 nan 0.000 0.454 276 D N 0.496 120.901 120.400 0.008 0.000 2.339 276 D HA -0.012 4.628 4.640 0.001 0.000 0.217 276 D C -0.141 176.147 176.300 -0.019 0.000 1.050 276 D CA 0.519 54.513 54.000 -0.011 0.000 0.856 276 D CB 0.388 41.174 40.800 -0.022 0.000 0.922 276 D HN 0.254 nan 8.370 nan 0.000 0.518 277 D N 0.578 120.975 120.400 -0.005 0.000 2.945 277 D HA 0.198 4.838 4.640 0.001 0.000 0.366 277 D C -1.188 175.119 176.300 0.011 0.000 1.352 277 D CA -0.370 53.623 54.000 -0.011 0.000 0.810 277 D CB 0.143 40.930 40.800 -0.021 0.000 1.170 277 D HN -0.081 nan 8.370 nan 0.000 0.461 278 I N 1.251 121.851 120.570 0.050 0.000 2.692 278 I HA 0.374 4.544 4.170 0.001 0.000 0.293 278 I C -1.567 174.666 176.117 0.194 0.000 1.200 278 I CA -0.401 60.964 61.300 0.108 0.000 1.036 278 I CB 1.696 39.766 38.000 0.115 0.000 1.258 278 I HN 0.084 nan 8.210 nan 0.000 0.421 279 Q N 6.374 126.288 119.800 0.191 0.000 2.544 279 Q HA 0.748 5.088 4.340 0.001 0.000 0.291 279 Q C -1.621 174.537 176.000 0.263 0.000 1.068 279 Q CA -1.012 54.954 55.803 0.271 0.000 0.785 279 Q CB 2.695 31.531 28.738 0.164 0.000 1.481 279 Q HN 0.564 nan 8.270 nan 0.000 0.430 280 I N 1.165 121.923 120.570 0.314 0.000 2.411 280 I HA 0.438 4.609 4.170 0.001 0.000 0.284 280 I C -0.740 175.453 176.117 0.127 0.000 1.012 280 I CA -0.517 60.822 61.300 0.066 0.000 1.119 280 I CB 1.814 39.674 38.000 -0.233 0.000 1.261 280 I HN 0.519 nan 8.210 nan 0.000 0.448 281 R N 6.206 126.703 120.500 -0.005 0.000 2.343 281 R HA 0.543 4.884 4.340 0.001 0.000 0.320 281 R C -1.599 174.638 176.300 -0.105 0.000 0.956 281 R CA -0.492 55.505 56.100 -0.170 0.000 0.836 281 R CB 1.000 31.222 30.300 -0.130 0.000 1.151 281 R HN 0.286 nan 8.270 nan 0.000 0.450 282 F N 5.352 125.143 119.950 -0.264 0.000 2.408 282 F HA 0.368 4.896 4.527 0.001 0.000 0.344 282 F C -0.209 175.541 175.800 -0.085 0.000 1.112 282 F CA -0.180 57.769 58.000 -0.084 0.000 1.096 282 F CB 1.062 40.085 39.000 0.037 0.000 1.129 282 F HN 0.448 nan 8.300 nan 0.000 0.486 283 Y N -0.342 120.084 120.300 0.211 0.000 2.625 283 Y HA 0.724 5.275 4.550 0.001 0.000 0.338 283 Y C -1.518 174.688 175.900 0.510 0.000 1.123 283 Y CA -1.534 56.694 58.100 0.213 0.000 1.046 283 Y CB 1.655 40.133 38.460 0.030 0.000 1.299 283 Y HN 0.582 nan 8.280 nan 0.000 0.464 284 E N 1.268 121.872 120.200 0.674 0.000 2.287 284 E HA 0.274 4.624 4.350 0.001 0.000 0.274 284 E C -1.825 175.054 176.600 0.465 0.000 0.896 284 E CA -0.642 56.086 56.400 0.548 0.000 0.788 284 E CB 1.621 31.670 29.700 0.580 0.000 1.244 284 E HN 0.814 nan 8.360 nan 0.000 0.408 285 E N 2.896 123.333 120.200 0.395 0.000 2.259 285 E HA 0.139 4.489 4.350 0.001 0.000 0.281 285 E C -0.563 176.168 176.600 0.218 0.000 1.037 285 E CA 0.043 56.610 56.400 0.278 0.000 0.854 285 E CB 1.305 31.151 29.700 0.243 0.000 1.051 285 E HN 0.383 nan 8.360 nan 0.000 0.409 292 W N 5.968 127.333 121.300 0.109 0.000 2.272 292 W HA 0.689 5.350 4.660 0.001 0.000 0.318 292 W C 0.277 176.869 176.519 0.123 0.000 1.255 292 W CA 0.185 57.578 57.345 0.080 0.000 1.200 292 W CB 0.941 30.425 29.460 0.039 0.000 1.170 292 W HN 0.748 nan 8.180 nan 0.000 0.549 293 E N 4.673 124.260 120.200 -1.023 0.000 2.367 293 E HA 0.826 5.177 4.350 0.001 0.000 0.273 293 E C -0.780 174.890 176.600 -1.550 0.000 0.903 293 E CA -1.329 54.370 56.400 -1.169 0.000 0.764 293 E CB 1.869 31.222 29.700 -0.577 0.000 1.252 293 E HN 0.614 nan 8.360 nan 0.000 0.446 294 G N 0.978 108.979 108.800 -1.332 0.000 2.690 294 G HA2 0.622 4.582 3.960 0.001 0.000 0.293 294 G HA3 0.622 4.582 3.960 0.001 0.000 0.293 294 G C -1.799 172.737 174.900 -0.606 0.000 1.399 294 G CA -0.823 43.861 45.100 -0.694 0.000 0.890 294 G HN 0.313 nan 8.290 nan 0.000 0.485 295 F N 0.178 120.123 119.950 -0.008 0.000 2.520 295 F HA 0.597 5.124 4.527 0.001 0.000 0.322 295 F C 0.968 176.846 175.800 0.130 0.000 1.103 295 F CA -0.625 57.428 58.000 0.087 0.000 0.926 295 F CB 2.326 41.335 39.000 0.015 0.000 1.154 295 F HN 0.692 nan 8.300 nan 0.000 0.453 296 G N 0.955 109.997 108.800 0.403 0.000 2.353 296 G HA2 0.195 4.156 3.960 0.001 0.000 0.239 296 G HA3 0.195 4.156 3.960 0.001 0.000 0.239 296 G C -0.967 174.202 174.900 0.448 0.000 1.295 296 G CA -0.208 45.160 45.100 0.446 0.000 0.884 296 G HN 0.642 nan 8.290 nan 0.000 0.537 297 D N 1.520 122.189 120.400 0.448 0.000 2.359 297 D HA 0.534 5.175 4.640 0.001 0.000 0.230 297 D C -0.332 176.218 176.300 0.417 0.000 1.118 297 D CA -0.510 53.659 54.000 0.281 0.000 0.844 297 D CB 0.077 40.997 40.800 0.200 0.000 1.059 297 D HN 0.288 nan 8.370 nan 0.000 0.493 298 F N 0.875 120.913 119.950 0.146 0.000 2.713 298 F HA 0.599 5.127 4.527 0.001 0.000 0.311 298 F C -0.947 174.894 175.800 0.067 0.000 1.141 298 F CA -1.164 56.911 58.000 0.125 0.000 0.939 298 F CB 0.495 39.598 39.000 0.170 0.000 1.325 298 F HN 0.139 nan 8.300 nan 0.000 0.453 299 S N -0.151 115.640 115.700 0.153 0.000 2.718 299 S HA 0.673 5.144 4.470 0.001 0.000 0.300 299 S C -2.471 172.242 174.600 0.189 0.000 1.117 299 S CA -1.610 56.612 58.200 0.038 0.000 1.002 299 S CB 2.003 65.228 63.200 0.041 0.000 1.092 299 S HN 0.494 nan 8.310 nan 0.000 0.542 300 P HA -0.069 nan 4.420 nan 0.000 0.219 300 P C 1.564 178.930 177.300 0.108 0.000 1.146 300 P CA 1.703 64.875 63.100 0.120 0.000 0.808 300 P CB -0.428 31.298 31.700 0.043 0.000 0.779 301 T N -4.485 110.122 114.554 0.088 0.000 3.007 301 T HA -0.097 4.253 4.350 0.001 0.000 0.270 301 T C 1.244 175.991 174.700 0.079 0.000 1.107 301 T CA 1.037 63.178 62.100 0.068 0.000 1.118 301 T CB -0.758 68.142 68.868 0.053 0.000 0.889 301 T HN 0.036 nan 8.240 nan 0.000 0.506 302 D N 1.059 121.537 120.400 0.129 0.000 2.340 302 D HA 0.132 4.773 4.640 0.001 0.000 0.220 302 D C 0.093 176.403 176.300 0.017 0.000 1.039 302 D CA 0.149 54.204 54.000 0.092 0.000 0.866 302 D CB 0.293 41.214 40.800 0.202 0.000 0.913 302 D HN 0.327 nan 8.370 nan 0.000 0.523 303 V N 1.646 121.593 119.914 0.054 0.000 2.385 303 V HA 0.037 4.158 4.120 0.001 0.000 0.269 303 V C -0.036 176.067 176.094 0.016 0.000 1.043 303 V CA -0.613 61.686 62.300 -0.002 0.000 0.906 303 V CB 0.729 32.567 31.823 0.026 0.000 0.995 303 V HN 0.088 nan 8.190 nan 0.000 0.467 304 H N 6.939 125.953 119.070 -0.092 0.000 2.820 304 H HA 0.349 4.905 4.556 0.001 0.000 0.278 304 H C 0.844 176.167 175.328 -0.008 0.000 1.142 304 H CA -0.350 55.659 56.048 -0.065 0.000 1.346 304 H CB -0.052 29.641 29.762 -0.114 0.000 1.438 304 H HN 0.513 nan 8.280 nan 0.000 0.473 305 R N 4.117 124.406 120.500 -0.351 0.000 3.516 305 R HA -0.292 4.048 4.340 0.001 0.000 0.271 305 R C 0.169 176.355 176.300 -0.191 0.000 1.098 305 R CA 1.198 57.127 56.100 -0.284 0.000 0.732 305 R CB -2.331 27.728 30.300 -0.402 0.000 1.152 305 R HN 1.072 nan 8.270 nan 0.000 0.455 306 Q N -3.466 116.199 119.800 -0.225 0.000 2.324 306 Q HA -0.255 4.086 4.340 0.001 0.000 0.200 306 Q C 0.067 175.746 176.000 -0.536 0.000 0.645 306 Q CA 1.794 57.364 55.803 -0.387 0.000 1.377 306 Q CB -1.329 27.095 28.738 -0.523 0.000 1.486 306 Q HN 0.420 nan 8.270 nan 0.000 0.796 307 F N -1.277 118.648 119.950 -0.042 0.000 2.798 307 F HA 0.562 5.089 4.527 0.001 0.000 0.328 307 F C 0.646 176.458 175.800 0.019 0.000 1.098 307 F CA 0.464 58.460 58.000 -0.007 0.000 1.172 307 F CB 1.425 40.425 39.000 -0.001 0.000 1.072 307 F HN 0.126 nan 8.300 nan 0.000 0.555 308 A N 0.322 123.230 122.820 0.147 0.000 2.606 308 A HA 0.827 5.148 4.320 0.001 0.000 0.293 308 A C -1.441 176.122 177.584 -0.035 0.000 1.082 308 A CA -0.467 51.617 52.037 0.078 0.000 0.685 308 A CB 1.364 20.417 19.000 0.087 0.000 1.284 308 A HN 0.054 nan 8.150 nan 0.000 0.408 309 I N 0.347 120.865 120.570 -0.087 0.000 2.534 309 I HA 0.355 4.526 4.170 0.001 0.000 0.288 309 I C -0.964 175.081 176.117 -0.119 0.000 1.077 309 I CA -0.458 60.724 61.300 -0.198 0.000 1.051 309 I CB 2.038 39.801 38.000 -0.394 0.000 1.234 309 I HN 0.614 nan 8.210 nan 0.000 0.425 310 C N 6.422 125.591 119.300 -0.218 0.000 2.295 310 C HA 0.801 5.262 4.460 0.001 0.000 0.331 310 C C -0.198 174.866 174.990 0.122 0.000 1.280 310 C CA -0.616 58.294 59.018 -0.180 0.000 1.746 310 C CB -0.432 27.046 27.740 -0.437 0.000 2.328 310 C HN 0.663 nan 8.230 nan 0.000 0.521 311 F N 0.106 120.102 119.950 0.076 0.000 2.685 311 F HA 0.750 5.278 4.527 0.001 0.000 0.315 311 F C -1.074 174.852 175.800 0.211 0.000 1.126 311 F CA -1.349 56.756 58.000 0.175 0.000 0.950 311 F CB 1.068 40.163 39.000 0.158 0.000 1.360 311 F HN 0.290 nan 8.300 nan 0.000 0.469 312 K N 1.308 121.911 120.400 0.338 0.000 2.221 312 K HA 0.466 4.786 4.320 0.001 0.000 0.258 312 K C -0.598 176.183 176.600 0.302 0.000 0.944 312 K CA -0.863 55.527 56.287 0.172 0.000 0.823 312 K CB 2.018 34.612 32.500 0.157 0.000 1.113 312 K HN 0.882 nan 8.250 nan 0.000 0.431 313 T N 0.510 115.146 114.554 0.137 0.000 2.903 313 T HA 0.158 4.509 4.350 0.001 0.000 0.314 313 T C -2.039 172.662 174.700 0.002 0.000 1.078 313 T CA -1.246 60.864 62.100 0.017 0.000 1.114 313 T CB 0.329 69.171 68.868 -0.043 0.000 0.987 313 T HN 0.302 nan 8.240 nan 0.000 0.548 314 P HA 0.266 nan 4.420 nan 0.000 0.279 314 P C -0.437 176.921 177.300 0.097 0.000 1.252 314 P CA -0.852 62.255 63.100 0.011 0.000 0.811 314 P CB 0.696 32.387 31.700 -0.015 0.000 1.035 315 K N 1.690 122.149 120.400 0.098 0.000 2.382 315 K HA 0.017 4.337 4.320 0.001 0.000 0.275 315 K C -0.391 176.215 176.600 0.010 0.000 1.009 315 K CA -0.233 56.081 56.287 0.046 0.000 0.970 315 K CB -0.030 32.492 32.500 0.037 0.000 0.934 315 K HN 0.362 nan 8.250 nan 0.000 0.479 316 Y N 3.308 123.315 120.300 -0.489 0.000 2.299 316 Y HA 0.036 4.586 4.550 0.001 0.000 0.335 316 Y C 1.214 176.741 175.900 -0.621 0.000 1.287 316 Y CA -0.122 57.414 58.100 -0.940 0.000 1.424 316 Y CB 0.990 38.547 38.460 -1.505 0.000 1.326 316 Y HN 0.733 nan 8.280 nan 0.000 0.567 317 K N 0.385 119.605 120.400 -1.966 0.000 2.209 317 K HA -0.103 4.217 4.320 0.001 0.000 0.204 317 K C -0.412 175.738 176.600 -0.751 0.000 1.048 317 K CA 1.801 57.368 56.287 -1.200 0.000 0.940 317 K CB 0.061 31.679 32.500 -1.469 0.000 0.729 317 K HN 0.487 nan 8.250 nan 0.000 0.451 318 D N 1.060 120.956 120.400 -0.840 0.000 2.421 318 D HA 0.041 4.681 4.640 0.001 0.000 0.254 318 D C 0.538 176.773 176.300 -0.108 0.000 1.238 318 D CA -0.670 53.132 54.000 -0.330 0.000 0.919 318 D CB 2.051 42.706 40.800 -0.242 0.000 1.152 318 D HN -0.002 nan 8.370 nan 0.000 0.552 319 V N 1.436 121.295 119.914 -0.092 0.000 3.510 319 V HA 0.164 4.284 4.120 0.001 0.000 0.270 319 V C 0.634 176.721 176.094 -0.012 0.000 1.201 319 V CA 0.469 62.747 62.300 -0.036 0.000 1.166 319 V CB -0.427 31.374 31.823 -0.038 0.000 0.825 319 V HN 0.359 nan 8.190 nan 0.000 0.484 320 N N 1.641 120.331 118.700 -0.016 0.000 2.273 320 N HA 0.328 5.069 4.740 0.001 0.000 0.231 320 N C 0.570 176.083 175.510 0.005 0.000 1.134 320 N CA 0.008 53.055 53.050 -0.005 0.000 0.856 320 N CB 0.550 39.029 38.487 -0.014 0.000 1.068 320 N HN 0.768 nan 8.380 nan 0.000 0.510 321 I N -2.285 118.297 120.570 0.020 0.000 2.938 321 I HA 0.103 4.273 4.170 0.001 0.000 0.285 321 I C 1.067 177.195 176.117 0.020 0.000 1.182 321 I CA 0.022 61.338 61.300 0.026 0.000 1.388 321 I CB 0.740 38.767 38.000 0.045 0.000 1.390 321 I HN -0.284 nan 8.210 nan 0.000 0.600 322 T N 2.709 117.272 114.554 0.015 0.000 3.034 322 T HA 0.117 4.468 4.350 0.001 0.000 0.248 322 T C 0.423 175.130 174.700 0.012 0.000 1.040 322 T CA 0.365 62.472 62.100 0.012 0.000 1.107 322 T CB 0.061 68.933 68.868 0.007 0.000 0.932 322 T HN 0.754 nan 8.240 nan 0.000 0.474 323 K N 1.178 121.583 120.400 0.008 0.000 2.444 323 K HA 0.616 4.937 4.320 0.001 0.000 0.252 323 K C -3.348 173.250 176.600 -0.003 0.000 0.993 323 K CA -2.357 53.932 56.287 0.003 0.000 0.847 323 K CB 1.055 33.552 32.500 -0.005 0.000 1.340 323 K HN -0.244 nan 8.250 nan 0.000 0.446 324 P HA 0.038 nan 4.420 nan 0.000 0.267 324 P C -1.248 176.012 177.300 -0.067 0.000 1.200 324 P CA -0.173 62.915 63.100 -0.020 0.000 0.772 324 P CB 0.622 32.313 31.700 -0.015 0.000 0.855 325 A N 1.906 124.647 122.820 -0.132 0.000 2.291 325 A HA 0.479 4.800 4.320 0.001 0.000 0.311 325 A C -0.006 177.490 177.584 -0.147 0.000 1.224 325 A CA -0.418 51.514 52.037 -0.176 0.000 0.821 325 A CB 0.604 19.349 19.000 -0.424 0.000 1.172 325 A HN 0.372 nan 8.150 nan 0.000 0.494 326 S N 1.647 117.284 115.700 -0.105 0.000 2.465 326 S HA 0.561 5.032 4.470 0.001 0.000 0.279 326 S C 0.203 174.715 174.600 -0.146 0.000 1.201 326 S CA 0.021 58.132 58.200 -0.149 0.000 1.053 326 S CB -0.005 63.094 63.200 -0.168 0.000 0.953 326 S HN 1.668 nan 8.310 nan 0.000 0.488 327 V N 3.008 122.829 119.914 -0.155 0.000 3.119 327 V HA 0.836 4.956 4.120 0.001 0.000 0.311 327 V C -1.304 174.510 176.094 -0.467 0.000 1.259 327 V CA -0.989 61.267 62.300 -0.073 0.000 1.067 327 V CB 1.285 33.338 31.823 0.384 0.000 1.123 327 V HN 0.666 nan 8.190 nan 0.000 0.463 328 F N -0.612 119.191 119.950 -0.244 0.000 2.579 328 F HA 0.867 5.395 4.527 0.001 0.000 0.324 328 F C -0.139 175.362 175.800 -0.499 0.000 1.058 328 F CA -0.799 56.938 58.000 -0.439 0.000 0.944 328 F CB 2.360 40.883 39.000 -0.795 0.000 1.245 328 F HN 0.415 nan 8.300 nan 0.000 0.477 329 V N 1.692 121.495 119.914 -0.186 0.000 2.656 329 V HA 0.549 4.670 4.120 0.001 0.000 0.307 329 V C -0.982 175.047 176.094 -0.109 0.000 1.051 329 V CA -0.755 61.305 62.300 -0.400 0.000 0.893 329 V CB 1.707 33.078 31.823 -0.753 0.000 0.999 329 V HN 0.776 nan 8.190 nan 0.000 0.426 330 Q N 3.933 123.706 119.800 -0.045 0.000 2.421 330 Q HA 0.760 5.101 4.340 0.001 0.000 0.280 330 Q C -1.601 174.377 176.000 -0.036 0.000 1.085 330 Q CA -0.985 54.829 55.803 0.019 0.000 0.807 330 Q CB 2.551 31.365 28.738 0.126 0.000 1.405 330 Q HN 0.574 nan 8.270 nan 0.000 0.419 331 L N 1.534 122.741 121.223 -0.026 0.000 2.439 331 L HA 0.491 4.831 4.340 0.001 0.000 0.269 331 L C 0.167 177.046 176.870 0.015 0.000 1.179 331 L CA -0.162 54.671 54.840 -0.012 0.000 0.828 331 L CB 0.579 42.629 42.059 -0.015 0.000 1.106 331 L HN 0.669 nan 8.230 nan 0.000 0.467 332 R N 1.949 122.473 120.500 0.041 0.000 2.564 332 R HA 0.355 4.696 4.340 0.001 0.000 0.284 332 R C -0.905 175.418 176.300 0.039 0.000 1.031 332 R CA -0.863 55.261 56.100 0.040 0.000 0.904 332 R CB 1.548 31.887 30.300 0.064 0.000 1.199 332 R HN 0.549 nan 8.270 nan 0.000 0.443 333 R N 2.814 123.323 120.500 0.015 0.000 2.442 333 R HA 0.090 4.430 4.340 0.001 0.000 0.291 333 R C 0.481 176.778 176.300 -0.005 0.000 1.069 333 R CA 0.204 56.307 56.100 0.004 0.000 1.022 333 R CB 0.792 31.088 30.300 -0.008 0.000 0.976 333 R HN 0.622 nan 8.270 nan 0.000 0.443 334 K N 1.051 121.441 120.400 -0.017 0.000 2.155 334 K HA -0.115 4.205 4.320 0.001 0.000 0.203 334 K C 1.901 178.477 176.600 -0.039 0.000 1.052 334 K CA 1.662 57.924 56.287 -0.040 0.000 0.948 334 K CB 0.156 32.619 32.500 -0.062 0.000 0.728 334 K HN 0.685 nan 8.250 nan 0.000 0.448 335 S N 1.629 117.310 115.700 -0.032 0.000 2.357 335 S HA -0.127 4.343 4.470 0.001 0.000 0.221 335 S C 1.463 176.047 174.600 -0.028 0.000 1.031 335 S CA 1.485 59.667 58.200 -0.031 0.000 0.982 335 S CB -0.141 63.042 63.200 -0.028 0.000 0.853 335 S HN 0.380 nan 8.310 nan 0.000 0.458 336 D N 0.313 120.698 120.400 -0.024 0.000 2.500 336 D HA 0.210 4.851 4.640 0.001 0.000 0.217 336 D C 0.770 177.057 176.300 -0.021 0.000 1.159 336 D CA -0.246 53.741 54.000 -0.022 0.000 0.828 336 D CB -0.625 40.163 40.800 -0.020 0.000 1.039 336 D HN 0.419 nan 8.370 nan 0.000 0.512 337 L N -0.387 120.824 121.223 -0.020 0.000 4.232 337 L HA -0.253 4.087 4.340 0.001 0.000 0.415 337 L C 0.099 176.957 176.870 -0.021 0.000 1.168 337 L CA 0.465 55.294 54.840 -0.018 0.000 0.966 337 L CB -1.697 40.348 42.059 -0.023 0.000 2.052 337 L HN 0.152 nan 8.230 nan 0.000 0.887 338 E N 1.377 121.566 120.200 -0.018 0.000 2.392 338 E HA 0.342 4.693 4.350 0.001 0.000 0.264 338 E C 0.493 177.084 176.600 -0.015 0.000 1.024 338 E CA 0.654 57.043 56.400 -0.018 0.000 0.903 338 E CB 0.801 30.492 29.700 -0.015 0.000 0.963 338 E HN 0.234 nan 8.360 nan 0.000 0.432 339 T N 0.547 115.089 114.554 -0.020 0.000 2.924 339 T HA 0.620 4.971 4.350 0.001 0.000 0.291 339 T C -0.062 174.633 174.700 -0.008 0.000 1.045 339 T CA -0.666 61.424 62.100 -0.016 0.000 1.015 339 T CB 1.255 70.101 68.868 -0.037 0.000 1.103 339 T HN 0.446 nan 8.240 nan 0.000 0.496 340 S N 0.887 116.588 115.700 0.001 0.000 2.645 340 S HA 0.405 4.875 4.470 0.001 0.000 0.266 340 S C -0.002 174.605 174.600 0.012 0.000 1.258 340 S CA -0.872 57.333 58.200 0.008 0.000 0.990 340 S CB 0.155 63.362 63.200 0.011 0.000 0.967 340 S HN 0.743 nan 8.310 nan 0.000 0.556 341 E N 2.390 122.598 120.200 0.014 0.000 2.442 341 E HA 0.200 4.551 4.350 0.001 0.000 0.262 341 E C -2.026 174.599 176.600 0.040 0.000 1.004 341 E CA -1.388 55.023 56.400 0.017 0.000 0.928 341 E CB -0.136 29.574 29.700 0.018 0.000 0.937 341 E HN 0.516 nan 8.360 nan 0.000 0.446 342 P HA 0.210 nan 4.420 nan 0.000 0.276 342 P C -0.502 176.891 177.300 0.154 0.000 1.244 342 P CA -0.453 62.712 63.100 0.108 0.000 0.801 342 P CB 0.959 32.688 31.700 0.049 0.000 1.006 343 K N 1.726 122.233 120.400 0.179 0.000 2.259 343 K HA 0.474 4.794 4.320 0.001 0.000 0.252 343 K C -2.414 174.298 176.600 0.187 0.000 0.936 343 K CA -2.409 53.975 56.287 0.162 0.000 0.810 343 K CB 1.512 34.059 32.500 0.078 0.000 1.143 343 K HN 0.359 nan 8.250 nan 0.000 0.427 344 P HA 0.233 nan 4.420 nan 0.000 0.275 344 P C -0.885 176.386 177.300 -0.049 0.000 1.228 344 P CA -0.201 62.801 63.100 -0.163 0.000 0.786 344 P CB 0.491 32.100 31.700 -0.152 0.000 0.927 345 F N 2.949 122.728 119.950 -0.285 0.000 2.574 345 F HA 0.429 4.957 4.527 0.001 0.000 0.313 345 F C -1.774 173.892 175.800 -0.223 0.000 1.130 345 F CA -1.130 56.750 58.000 -0.201 0.000 0.936 345 F CB 1.605 40.504 39.000 -0.168 0.000 1.219 345 F HN 0.037 nan 8.300 nan 0.000 0.445 346 L N 6.734 127.509 121.223 -0.746 0.000 2.280 346 L HA 0.448 4.788 4.340 0.001 0.000 0.287 346 L C -1.438 175.084 176.870 -0.579 0.000 1.023 346 L CA -0.681 53.872 54.840 -0.477 0.000 0.819 346 L CB 0.507 42.378 42.059 -0.313 0.000 1.212 346 L HN 0.498 nan 8.230 nan 0.000 0.420 347 Y N 4.902 125.030 120.300 -0.288 0.000 2.304 347 Y HA 0.428 4.979 4.550 0.001 0.000 0.328 347 Y C -0.221 175.510 175.900 -0.282 0.000 1.123 347 Y CA 0.005 57.904 58.100 -0.335 0.000 1.218 347 Y CB 0.804 38.963 38.460 -0.502 0.000 1.207 347 Y HN 0.544 nan 8.280 nan 0.000 0.495 348 Y N 1.780 122.091 120.300 0.018 0.000 2.570 348 Y HA 0.781 5.332 4.550 0.001 0.000 0.345 348 Y C -3.093 172.808 175.900 0.002 0.000 1.014 348 Y CA -4.208 53.874 58.100 -0.030 0.000 1.063 348 Y CB 0.470 38.896 38.460 -0.058 0.000 1.272 348 Y HN 0.348 nan 8.280 nan 0.000 0.477 349 P HA 0.048 nan 4.420 nan 0.000 0.269 349 P C -0.169 177.241 177.300 0.183 0.000 1.215 349 P CA -0.174 63.001 63.100 0.125 0.000 0.780 349 P CB 0.782 32.533 31.700 0.085 0.000 0.898 350 E N 0.000 120.262 120.200 0.104 0.000 2.725 350 E HA 0.000 4.351 4.350 0.001 0.000 0.291 350 E CA 0.000 56.462 56.400 0.104 0.000 0.976 350 E CB 0.000 29.735 29.700 0.058 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440