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 1u3j_1_A DATA FIRST_RESID 247 DATA SEQUENCE NLKIVRMDRT AGCVTGGEEI MLLCDKVQKD DIQIRFYEEX XXXXVWEGFG DATA SEQUENCE DFSPTDVHRQ FAIVFKTPKY 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 0.000 175.513 175.510 0.005 0.000 1.280 247 N CA 0.000 53.051 53.050 0.002 0.000 0.885 247 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 248 L N 2.350 123.573 121.223 0.000 0.000 2.426 248 L HA 0.316 4.657 4.340 0.001 0.000 0.271 248 L C 0.319 177.195 176.870 0.009 0.000 1.169 248 L CA 0.415 55.256 54.840 0.001 0.000 0.836 248 L CB 0.559 42.616 42.059 -0.004 0.000 1.112 248 L HN 0.312 nan 8.230 nan 0.000 0.465 249 K N 3.577 123.988 120.400 0.017 0.000 2.550 249 K HA 0.443 4.764 4.320 0.001 0.000 0.252 249 K C -1.359 175.259 176.600 0.029 0.000 0.943 249 K CA -0.578 55.723 56.287 0.024 0.000 0.806 249 K CB 1.565 34.086 32.500 0.034 0.000 1.289 249 K HN 0.466 nan 8.250 nan 0.000 0.435 250 I N 5.243 125.827 120.570 0.024 0.000 2.308 250 I HA 0.056 4.226 4.170 0.001 0.000 0.293 250 I C 1.131 177.272 176.117 0.040 0.000 1.078 250 I CA -0.421 60.897 61.300 0.029 0.000 1.292 250 I CB 1.355 39.365 38.000 0.017 0.000 1.423 250 I HN 0.475 nan 8.210 nan 0.000 0.493 251 V N 6.041 125.986 119.914 0.051 0.000 2.535 251 V HA 0.111 4.231 4.120 0.001 0.000 0.246 251 V C 1.040 177.161 176.094 0.046 0.000 1.045 251 V CA 1.181 63.511 62.300 0.049 0.000 1.058 251 V CB -0.364 31.494 31.823 0.058 0.000 0.689 251 V HN 0.690 nan 8.190 nan 0.000 0.461 252 R N -1.030 119.503 120.500 0.053 0.000 2.664 252 R HA 0.527 4.867 4.340 0.001 0.000 0.266 252 R C -1.820 174.521 176.300 0.069 0.000 1.046 252 R CA -0.442 55.690 56.100 0.053 0.000 0.885 252 R CB 1.973 32.300 30.300 0.044 0.000 1.254 252 R HN 0.192 nan 8.270 nan 0.000 0.465 253 M N 1.897 121.542 119.600 0.075 0.000 2.464 253 M HA 0.194 4.675 4.480 0.001 0.000 0.308 253 M C 0.490 176.835 176.300 0.076 0.000 1.127 253 M CA -0.634 54.726 55.300 0.101 0.000 0.913 253 M CB 2.064 34.749 32.600 0.143 0.000 1.689 253 M HN 0.602 nan 8.290 nan 0.000 0.445 254 D N 1.273 121.712 120.400 0.064 0.000 2.317 254 D HA -0.011 4.630 4.640 0.001 0.000 0.211 254 D C 0.030 176.354 176.300 0.041 0.000 0.966 254 D CA 0.882 54.905 54.000 0.038 0.000 0.876 254 D CB 0.380 41.190 40.800 0.017 0.000 0.927 254 D HN 0.434 nan 8.370 nan 0.000 0.519 255 R N -0.882 119.663 120.500 0.075 0.000 2.604 255 R HA 0.387 4.728 4.340 0.001 0.000 0.281 255 R C -0.361 176.027 176.300 0.146 0.000 1.020 255 R CA -0.214 55.935 56.100 0.082 0.000 0.899 255 R CB 1.883 32.240 30.300 0.095 0.000 1.205 255 R HN 0.053 nan 8.270 nan 0.000 0.450 256 T N -1.779 112.784 114.554 0.014 0.000 3.228 256 T HA 0.539 4.889 4.350 0.001 0.000 0.278 256 T C 0.101 174.390 174.700 -0.685 0.000 1.014 256 T CA -0.330 61.731 62.100 -0.065 0.000 0.904 256 T CB 0.618 69.461 68.868 -0.041 0.000 1.110 256 T HN 0.548 nan 8.240 nan 0.000 0.541 257 A N -0.286 122.112 122.820 -0.704 0.000 2.587 257 A HA 0.989 5.310 4.320 0.001 0.000 0.293 257 A C -0.271 177.052 177.584 -0.434 0.000 1.087 257 A CA -0.524 50.958 52.037 -0.925 0.000 0.692 257 A CB 1.475 20.310 19.000 -0.274 0.000 1.291 257 A HN 0.894 nan 8.150 nan 0.000 0.407 258 G N -1.248 107.284 108.800 -0.447 0.000 2.547 258 G HA2 0.513 4.474 3.960 0.001 0.000 0.291 258 G HA3 0.513 4.474 3.960 0.001 0.000 0.291 258 G C -0.883 173.483 174.900 -0.891 0.000 1.471 258 G CA 0.043 44.957 45.100 -0.310 0.000 0.798 258 G HN 1.612 nan 8.290 nan 0.000 0.504 259 C N 0.712 119.573 119.300 -0.730 0.000 2.653 259 C HA 0.305 4.766 4.460 0.001 0.000 0.421 259 C C 2.247 177.176 174.990 -0.102 0.000 1.334 259 C CA 0.194 58.864 59.018 -0.579 0.000 1.885 259 C CB 0.411 28.081 27.740 -0.116 0.000 2.645 259 C HN 0.845 nan 8.230 nan 0.000 0.601 260 V N 5.079 124.939 119.914 -0.089 0.000 2.688 260 V HA -0.140 3.980 4.120 0.001 0.000 0.256 260 V C 2.291 178.337 176.094 -0.081 0.000 1.084 260 V CA 2.790 65.033 62.300 -0.095 0.000 1.103 260 V CB -0.454 31.305 31.823 -0.106 0.000 0.688 260 V HN 1.106 nan 8.190 nan 0.000 0.480 261 T N -2.628 111.915 114.554 -0.019 0.000 3.113 261 T HA 0.358 4.709 4.350 0.001 0.000 0.256 261 T C 1.186 175.902 174.700 0.027 0.000 1.131 261 T CA 0.789 62.888 62.100 -0.002 0.000 1.074 261 T CB -0.275 68.600 68.868 0.011 0.000 0.944 261 T HN 1.335 nan 8.240 nan 0.000 0.516 262 G N 0.761 109.601 108.800 0.067 0.000 2.697 262 G HA2 0.242 4.203 3.960 0.001 0.000 0.240 262 G HA3 0.242 4.203 3.960 0.001 0.000 0.240 262 G C 0.702 175.637 174.900 0.058 0.000 1.346 262 G CA 0.050 45.203 45.100 0.087 0.000 0.887 262 G HN 1.714 nan 8.290 nan 0.000 0.569 263 G N -1.370 107.463 108.800 0.055 0.000 2.143 263 G HA2 -0.128 3.832 3.960 0.001 0.000 0.248 263 G HA3 -0.128 3.832 3.960 0.001 0.000 0.248 263 G C 0.122 175.040 174.900 0.031 0.000 0.991 263 G CA 1.442 46.570 45.100 0.046 0.000 0.689 263 G HN 1.165 nan 8.290 nan 0.000 0.522 264 E N 0.212 120.424 120.200 0.021 0.000 2.175 264 E HA 0.379 4.730 4.350 0.001 0.000 0.278 264 E C 0.071 176.629 176.600 -0.069 0.000 0.969 264 E CA -0.640 55.760 56.400 0.000 0.000 0.796 264 E CB 1.443 31.161 29.700 0.030 0.000 1.104 264 E HN 0.427 nan 8.360 nan 0.000 0.395 265 E N 3.678 123.829 120.200 -0.081 0.000 2.324 265 E HA 0.156 4.507 4.350 0.001 0.000 0.271 265 E C -0.846 175.609 176.600 -0.243 0.000 1.028 265 E CA 0.050 56.355 56.400 -0.160 0.000 0.890 265 E CB 0.530 30.180 29.700 -0.084 0.000 1.004 265 E HN 0.385 nan 8.360 nan 0.000 0.431 266 I N 4.535 124.799 120.570 -0.509 0.000 2.608 266 I HA 0.290 4.461 4.170 0.001 0.000 0.295 266 I C -0.285 175.615 176.117 -0.361 0.000 1.049 266 I CA -0.930 60.097 61.300 -0.455 0.000 1.063 266 I CB 1.985 39.630 38.000 -0.591 0.000 1.248 266 I HN 0.512 nan 8.210 nan 0.000 0.424 267 M N 6.315 125.849 119.600 -0.111 0.000 2.205 267 M HA 0.499 4.980 4.480 0.001 0.000 0.344 267 M C -1.445 174.907 176.300 0.087 0.000 1.085 267 M CA -0.637 54.662 55.300 -0.001 0.000 1.001 267 M CB 1.695 34.292 32.600 -0.005 0.000 1.626 267 M HN 0.436 nan 8.290 nan 0.000 0.442 268 L N 5.857 127.173 121.223 0.154 0.000 2.356 268 L HA 0.619 4.959 4.340 0.001 0.000 0.277 268 L C -1.687 175.247 176.870 0.106 0.000 0.996 268 L CA -0.660 54.274 54.840 0.157 0.000 0.822 268 L CB 1.274 43.472 42.059 0.232 0.000 1.256 268 L HN 0.686 nan 8.230 nan 0.000 0.413 269 L N 5.209 126.488 121.223 0.094 0.000 2.289 269 L HA 0.589 4.930 4.340 0.001 0.000 0.285 269 L C -0.419 176.510 176.870 0.099 0.000 1.049 269 L CA -0.672 54.230 54.840 0.104 0.000 0.804 269 L CB 1.326 43.437 42.059 0.086 0.000 1.195 269 L HN 0.770 nan 8.230 nan 0.000 0.428 270 C N -0.848 118.530 119.300 0.130 0.000 3.171 270 C HA 0.599 5.060 4.460 0.001 0.000 0.308 270 C C -0.207 174.899 174.990 0.195 0.000 1.334 270 C CA -1.138 57.946 59.018 0.109 0.000 1.473 270 C CB 1.757 29.526 27.740 0.048 0.000 1.866 270 C HN 0.659 nan 8.230 nan 0.000 0.465 271 D N 0.456 120.948 120.400 0.153 0.000 2.393 271 D HA 0.193 4.834 4.640 0.001 0.000 0.246 271 D C -0.126 176.193 176.300 0.032 0.000 1.275 271 D CA 0.005 54.133 54.000 0.214 0.000 0.979 271 D CB 0.476 41.360 40.800 0.140 0.000 1.101 271 D HN 0.646 nan 8.370 nan 0.000 0.505 272 K N 0.417 120.752 120.400 -0.109 0.000 2.447 272 K HA 0.181 4.502 4.320 0.001 0.000 0.281 272 K C -0.410 176.034 176.600 -0.260 0.000 1.031 272 K CA -0.160 55.827 56.287 -0.499 0.000 1.019 272 K CB 0.131 32.359 32.500 -0.453 0.000 0.918 272 K HN 0.251 nan 8.250 nan 0.000 0.476 273 V N 0.872 120.626 119.914 -0.267 0.000 3.113 273 V HA 0.447 4.568 4.120 0.001 0.000 0.316 273 V C -1.093 174.925 176.094 -0.127 0.000 1.125 273 V CA -1.136 61.080 62.300 -0.139 0.000 1.026 273 V CB 2.007 33.784 31.823 -0.077 0.000 1.080 273 V HN 0.588 nan 8.190 nan 0.000 0.444 274 Q N 1.819 121.579 119.800 -0.067 0.000 2.303 274 Q HA 0.307 4.648 4.340 0.001 0.000 0.257 274 Q C 0.850 176.847 176.000 -0.006 0.000 0.941 274 Q CA -0.288 55.488 55.803 -0.046 0.000 0.931 274 Q CB 1.707 30.423 28.738 -0.036 0.000 1.215 274 Q HN 1.018 nan 8.270 nan 0.000 0.437 275 K N 1.276 121.678 120.400 0.004 0.000 2.209 275 K HA -0.125 4.195 4.320 0.001 0.000 0.204 275 K C 0.029 176.668 176.600 0.065 0.000 1.048 275 K CA 1.398 57.719 56.287 0.058 0.000 0.940 275 K CB 0.327 32.859 32.500 0.053 0.000 0.729 275 K HN 0.308 nan 8.250 nan 0.000 0.451 276 D N 0.631 121.043 120.400 0.021 0.000 2.339 276 D HA -0.021 4.620 4.640 0.001 0.000 0.217 276 D C -0.116 176.176 176.300 -0.013 0.000 1.050 276 D CA 0.575 54.574 54.000 -0.001 0.000 0.856 276 D CB 0.372 41.165 40.800 -0.012 0.000 0.922 276 D HN 0.242 nan 8.370 nan 0.000 0.518 277 D N 0.565 120.965 120.400 0.000 0.000 2.952 277 D HA 0.199 4.840 4.640 0.001 0.000 0.373 277 D C -1.167 175.141 176.300 0.014 0.000 1.360 277 D CA -0.361 53.635 54.000 -0.008 0.000 0.788 277 D CB 0.122 40.912 40.800 -0.016 0.000 1.192 277 D HN -0.066 nan 8.370 nan 0.000 0.462 278 I N 1.297 121.899 120.570 0.052 0.000 2.722 278 I HA 0.393 4.563 4.170 0.001 0.000 0.295 278 I C -1.520 174.711 176.117 0.190 0.000 1.161 278 I CA -0.382 60.985 61.300 0.112 0.000 1.032 278 I CB 1.712 39.787 38.000 0.126 0.000 1.244 278 I HN 0.083 nan 8.210 nan 0.000 0.421 279 Q N 6.603 126.515 119.800 0.187 0.000 2.495 279 Q HA 0.699 5.039 4.340 0.001 0.000 0.287 279 Q C -1.815 174.337 176.000 0.254 0.000 1.078 279 Q CA -0.947 55.011 55.803 0.257 0.000 0.793 279 Q CB 2.529 31.344 28.738 0.128 0.000 1.459 279 Q HN 0.604 nan 8.270 nan 0.000 0.422 280 I N 1.523 122.272 120.570 0.298 0.000 2.382 280 I HA 0.445 4.616 4.170 0.001 0.000 0.286 280 I C -0.510 175.697 176.117 0.151 0.000 1.002 280 I CA -0.572 60.764 61.300 0.061 0.000 1.135 280 I CB 1.695 39.518 38.000 -0.295 0.000 1.288 280 I HN 0.538 nan 8.210 nan 0.000 0.448 281 R N 6.163 126.683 120.500 0.033 0.000 2.295 281 R HA 0.522 4.862 4.340 0.001 0.000 0.324 281 R C -1.526 174.747 176.300 -0.044 0.000 0.968 281 R CA -0.499 55.530 56.100 -0.119 0.000 0.837 281 R CB 0.874 31.120 30.300 -0.089 0.000 1.133 281 R HN 0.295 nan 8.270 nan 0.000 0.450 282 F N 5.299 125.088 119.950 -0.269 0.000 2.404 282 F HA 0.374 4.901 4.527 0.001 0.000 0.339 282 F C -0.236 175.507 175.800 -0.094 0.000 1.105 282 F CA -0.235 57.709 58.000 -0.093 0.000 1.087 282 F CB 1.101 40.120 39.000 0.032 0.000 1.143 282 F HN 0.438 nan 8.300 nan 0.000 0.491 283 Y N -0.417 120.012 120.300 0.215 0.000 2.609 283 Y HA 0.697 5.247 4.550 0.001 0.000 0.336 283 Y C -1.548 174.645 175.900 0.487 0.000 1.129 283 Y CA -1.597 56.621 58.100 0.197 0.000 1.040 283 Y CB 1.580 40.051 38.460 0.019 0.000 1.310 283 Y HN 0.589 nan 8.280 nan 0.000 0.460 284 E N 1.647 122.230 120.200 0.639 0.000 2.274 284 E HA 0.329 4.680 4.350 0.001 0.000 0.269 284 E C -1.370 175.494 176.600 0.439 0.000 0.891 284 E CA -0.538 56.165 56.400 0.505 0.000 0.784 284 E CB 1.738 31.766 29.700 0.546 0.000 1.225 284 E HN 0.813 nan 8.360 nan 0.000 0.412 292 W N 5.718 127.079 121.300 0.101 0.000 2.261 292 W HA 0.704 5.364 4.660 0.001 0.000 0.323 292 W C 0.223 176.807 176.519 0.110 0.000 1.243 292 W CA 0.214 57.598 57.345 0.066 0.000 1.210 292 W CB 0.969 30.440 29.460 0.018 0.000 1.149 292 W HN 0.770 nan 8.180 nan 0.000 0.562 293 E N 4.381 123.925 120.200 -1.092 0.000 2.383 293 E HA 0.792 5.142 4.350 0.001 0.000 0.275 293 E C -0.872 174.783 176.600 -1.575 0.000 0.918 293 E CA -1.317 54.327 56.400 -1.260 0.000 0.764 293 E CB 1.730 31.072 29.700 -0.597 0.000 1.252 293 E HN 0.651 nan 8.360 nan 0.000 0.449 294 G N 1.049 109.031 108.800 -1.364 0.000 2.690 294 G HA2 0.631 4.592 3.960 0.001 0.000 0.293 294 G HA3 0.631 4.592 3.960 0.001 0.000 0.293 294 G C -1.771 172.737 174.900 -0.653 0.000 1.399 294 G CA -0.810 43.878 45.100 -0.686 0.000 0.890 294 G HN 0.305 nan 8.290 nan 0.000 0.485 295 F N 0.173 120.106 119.950 -0.029 0.000 2.532 295 F HA 0.605 5.133 4.527 0.001 0.000 0.321 295 F C 1.001 176.857 175.800 0.093 0.000 1.089 295 F CA -0.598 57.436 58.000 0.057 0.000 0.926 295 F CB 2.290 41.290 39.000 0.000 0.000 1.168 295 F HN 0.681 nan 8.300 nan 0.000 0.459 296 G N 0.867 109.874 108.800 0.344 0.000 2.414 296 G HA2 0.192 4.153 3.960 0.001 0.000 0.236 296 G HA3 0.192 4.153 3.960 0.001 0.000 0.236 296 G C -1.011 174.155 174.900 0.444 0.000 1.293 296 G CA -0.213 45.125 45.100 0.397 0.000 0.869 296 G HN 0.638 nan 8.290 nan 0.000 0.556 297 D N 1.451 122.120 120.400 0.448 0.000 2.359 297 D HA 0.542 5.183 4.640 0.001 0.000 0.230 297 D C -0.348 176.213 176.300 0.435 0.000 1.118 297 D CA -0.448 53.729 54.000 0.295 0.000 0.844 297 D CB 0.080 40.997 40.800 0.195 0.000 1.059 297 D HN 0.298 nan 8.370 nan 0.000 0.493 298 F N 0.936 120.973 119.950 0.146 0.000 2.719 298 F HA 0.568 5.096 4.527 0.001 0.000 0.309 298 F C -1.075 174.773 175.800 0.080 0.000 1.138 298 F CA -1.151 56.929 58.000 0.134 0.000 0.943 298 F CB 0.448 39.562 39.000 0.190 0.000 1.304 298 F HN 0.140 nan 8.300 nan 0.000 0.445 299 S N 0.095 115.877 115.700 0.136 0.000 2.739 299 S HA 0.701 5.171 4.470 0.001 0.000 0.306 299 S C -2.481 172.233 174.600 0.192 0.000 1.115 299 S CA -1.653 56.556 58.200 0.015 0.000 0.985 299 S CB 2.088 65.305 63.200 0.028 0.000 1.133 299 S HN 0.482 nan 8.310 nan 0.000 0.541 300 P HA -0.108 nan 4.420 nan 0.000 0.217 300 P C 1.557 178.945 177.300 0.146 0.000 1.148 300 P CA 2.022 65.205 63.100 0.138 0.000 0.828 300 P CB -0.474 31.260 31.700 0.057 0.000 0.783 301 T N -4.301 110.326 114.554 0.122 0.000 3.007 301 T HA -0.110 4.241 4.350 0.001 0.000 0.270 301 T C 1.180 175.967 174.700 0.146 0.000 1.107 301 T CA 1.095 63.263 62.100 0.114 0.000 1.118 301 T CB -0.778 68.142 68.868 0.086 0.000 0.889 301 T HN 0.075 nan 8.240 nan 0.000 0.506 302 D N 1.096 121.618 120.400 0.203 0.000 2.349 302 D HA 0.142 4.782 4.640 0.001 0.000 0.224 302 D C 0.142 176.539 176.300 0.160 0.000 1.029 302 D CA 0.124 54.244 54.000 0.200 0.000 0.879 302 D CB 0.237 41.205 40.800 0.280 0.000 0.906 302 D HN 0.327 nan 8.370 nan 0.000 0.528 303 V N 1.369 121.384 119.914 0.169 0.000 2.406 303 V HA 0.063 4.183 4.120 0.001 0.000 0.272 303 V C -0.092 176.086 176.094 0.140 0.000 1.043 303 V CA -0.634 61.735 62.300 0.115 0.000 0.915 303 V CB 1.054 32.943 31.823 0.110 0.000 0.988 303 V HN 0.102 nan 8.190 nan 0.000 0.466 304 H N 6.618 125.718 119.070 0.050 0.000 2.641 304 H HA 0.396 4.953 4.556 0.001 0.000 0.295 304 H C 0.739 176.121 175.328 0.089 0.000 1.070 304 H CA -0.527 55.562 56.048 0.067 0.000 1.257 304 H CB 0.037 29.841 29.762 0.070 0.000 1.393 304 H HN 0.514 nan 8.280 nan 0.000 0.464 305 R N 4.172 124.518 120.500 -0.256 0.000 3.502 305 R HA -0.293 4.048 4.340 0.001 0.000 0.266 305 R C 0.087 176.313 176.300 -0.123 0.000 1.077 305 R CA 1.196 57.167 56.100 -0.216 0.000 0.718 305 R CB -2.419 27.672 30.300 -0.349 0.000 1.120 305 R HN 1.075 nan 8.270 nan 0.000 0.457 306 Q N -3.366 116.344 119.800 -0.151 0.000 2.362 306 Q HA -0.254 4.087 4.340 0.001 0.000 0.220 306 Q C 0.031 175.746 176.000 -0.474 0.000 0.713 306 Q CA 1.777 57.394 55.803 -0.309 0.000 1.345 306 Q CB -1.401 27.076 28.738 -0.435 0.000 1.570 306 Q HN 0.443 nan 8.270 nan 0.000 0.701 307 F N -1.228 118.713 119.950 -0.015 0.000 2.798 307 F HA 0.580 5.107 4.527 0.001 0.000 0.328 307 F C 0.606 176.440 175.800 0.057 0.000 1.098 307 F CA 0.399 58.409 58.000 0.015 0.000 1.172 307 F CB 1.489 40.494 39.000 0.008 0.000 1.072 307 F HN 0.142 nan 8.300 nan 0.000 0.555 308 A N 0.360 123.309 122.820 0.215 0.000 2.612 308 A HA 0.821 5.142 4.320 0.001 0.000 0.293 308 A C -1.517 176.126 177.584 0.099 0.000 1.075 308 A CA -0.471 51.669 52.037 0.170 0.000 0.680 308 A CB 1.288 20.418 19.000 0.217 0.000 1.279 308 A HN 0.064 nan 8.150 nan 0.000 0.411 309 I N 1.010 121.606 120.570 0.043 0.000 2.534 309 I HA 0.450 4.621 4.170 0.001 0.000 0.288 309 I C -0.974 175.176 176.117 0.055 0.000 1.077 309 I CA -0.991 60.276 61.300 -0.055 0.000 1.051 309 I CB 2.192 39.998 38.000 -0.324 0.000 1.234 309 I HN 0.334 nan 8.210 nan 0.000 0.425 310 V N 6.665 126.607 119.914 0.046 0.000 2.394 310 V HA 0.579 4.700 4.120 0.001 0.000 0.282 310 V C -0.467 175.719 176.094 0.152 0.000 1.031 310 V CA -0.470 61.870 62.300 0.067 0.000 0.881 310 V CB 1.014 32.859 31.823 0.037 0.000 0.982 310 V HN 0.627 nan 8.190 nan 0.000 0.451 311 F N 2.161 122.115 119.950 0.006 0.000 2.711 311 F HA 0.788 5.316 4.527 0.001 0.000 0.313 311 F C -0.921 174.950 175.800 0.117 0.000 1.141 311 F CA -1.488 56.576 58.000 0.106 0.000 0.941 311 F CB 1.737 40.791 39.000 0.089 0.000 1.349 311 F HN 0.211 nan 8.300 nan 0.000 0.464 312 K N 1.303 121.841 120.400 0.230 0.000 2.182 312 K HA 0.473 4.793 4.320 0.001 0.000 0.262 312 K C -0.600 176.141 176.600 0.236 0.000 0.957 312 K CA -0.867 55.475 56.287 0.090 0.000 0.842 312 K CB 1.955 34.517 32.500 0.104 0.000 1.099 312 K HN 0.869 nan 8.250 nan 0.000 0.438 313 T N 0.654 115.250 114.554 0.071 0.000 2.932 313 T HA 0.152 4.503 4.350 0.001 0.000 0.312 313 T C -2.051 172.633 174.700 -0.026 0.000 1.071 313 T CA -1.324 60.767 62.100 -0.016 0.000 1.128 313 T CB 0.305 69.134 68.868 -0.065 0.000 0.984 313 T HN 0.297 nan 8.240 nan 0.000 0.549 314 P HA 0.254 nan 4.420 nan 0.000 0.276 314 P C -0.312 177.041 177.300 0.087 0.000 1.244 314 P CA -0.795 62.302 63.100 -0.005 0.000 0.801 314 P CB 0.674 32.356 31.700 -0.029 0.000 1.006 315 K N 1.667 122.121 120.400 0.089 0.000 2.401 315 K HA 0.010 4.331 4.320 0.001 0.000 0.278 315 K C -0.203 176.406 176.600 0.015 0.000 1.018 315 K CA -0.174 56.134 56.287 0.035 0.000 0.981 315 K CB -0.041 32.475 32.500 0.028 0.000 0.933 315 K HN 0.365 nan 8.250 nan 0.000 0.477 316 Y N 3.125 123.123 120.300 -0.503 0.000 2.281 316 Y HA 0.011 4.561 4.550 0.001 0.000 0.337 316 Y C 1.192 176.730 175.900 -0.603 0.000 1.304 316 Y CA -0.032 57.520 58.100 -0.913 0.000 1.465 316 Y CB 0.910 38.467 38.460 -1.505 0.000 1.350 316 Y HN 0.676 nan 8.280 nan 0.000 0.575 317 K N 0.251 119.561 120.400 -1.818 0.000 2.283 317 K HA -0.064 4.257 4.320 0.001 0.000 0.202 317 K C -0.439 175.730 176.600 -0.718 0.000 1.048 317 K CA 1.664 57.282 56.287 -1.115 0.000 0.948 317 K CB 0.137 31.845 32.500 -1.321 0.000 0.742 317 K HN 0.442 nan 8.250 nan 0.000 0.458 318 D N 1.052 120.994 120.400 -0.763 0.000 2.402 318 D HA 0.022 4.663 4.640 0.001 0.000 0.252 318 D C 0.511 176.756 176.300 -0.092 0.000 1.294 318 D CA -0.648 53.178 54.000 -0.290 0.000 0.948 318 D CB 2.006 42.682 40.800 -0.207 0.000 1.202 318 D HN -0.011 nan 8.370 nan 0.000 0.561 319 V N 1.466 121.326 119.914 -0.088 0.000 3.510 319 V HA 0.143 4.264 4.120 0.001 0.000 0.270 319 V C 0.621 176.704 176.094 -0.018 0.000 1.201 319 V CA 0.549 62.823 62.300 -0.044 0.000 1.166 319 V CB -0.418 31.378 31.823 -0.045 0.000 0.825 319 V HN 0.346 nan 8.190 nan 0.000 0.484 320 N N 1.605 120.294 118.700 -0.019 0.000 2.251 320 N HA 0.310 5.050 4.740 0.001 0.000 0.217 320 N C 0.601 176.113 175.510 0.002 0.000 1.124 320 N CA 0.050 53.095 53.050 -0.008 0.000 0.843 320 N CB 0.377 38.855 38.487 -0.014 0.000 1.024 320 N HN 0.768 nan 8.380 nan 0.000 0.501 321 I N -0.687 119.891 120.570 0.014 0.000 2.815 321 I HA 0.012 4.183 4.170 0.001 0.000 0.291 321 I C 1.464 177.589 176.117 0.013 0.000 1.209 321 I CA 0.058 61.369 61.300 0.018 0.000 1.431 321 I CB 0.572 38.585 38.000 0.022 0.000 1.351 321 I HN -0.114 nan 8.210 nan 0.000 0.585 322 T N 1.122 115.682 114.554 0.010 0.000 3.014 322 T HA 0.199 4.550 4.350 0.001 0.000 0.250 322 T C 0.449 175.154 174.700 0.008 0.000 1.060 322 T CA 0.006 62.111 62.100 0.009 0.000 1.040 322 T CB -0.085 68.785 68.868 0.005 0.000 0.971 322 T HN 0.848 nan 8.240 nan 0.000 0.497 323 K N 0.567 120.970 120.400 0.004 0.000 2.480 323 K HA 0.678 4.999 4.320 0.001 0.000 0.258 323 K C -3.541 173.053 176.600 -0.009 0.000 0.990 323 K CA -2.498 53.789 56.287 -0.001 0.000 0.857 323 K CB 1.007 33.503 32.500 -0.007 0.000 1.384 323 K HN -0.224 nan 8.250 nan 0.000 0.446 324 P HA 0.043 nan 4.420 nan 0.000 0.266 324 P C -1.239 176.017 177.300 -0.074 0.000 1.195 324 P CA -0.181 62.902 63.100 -0.028 0.000 0.768 324 P CB 0.714 32.401 31.700 -0.021 0.000 0.838 325 A N 2.201 124.937 122.820 -0.141 0.000 2.273 325 A HA 0.455 4.775 4.320 0.001 0.000 0.315 325 A C 0.117 177.604 177.584 -0.162 0.000 1.256 325 A CA -0.404 51.512 52.037 -0.200 0.000 0.851 325 A CB 0.461 19.151 19.000 -0.518 0.000 1.172 325 A HN 0.383 nan 8.150 nan 0.000 0.508 326 S N 1.875 117.505 115.700 -0.118 0.000 2.474 326 S HA 0.502 4.973 4.470 0.001 0.000 0.276 326 S C 0.234 174.740 174.600 -0.156 0.000 1.227 326 S CA -0.017 58.090 58.200 -0.155 0.000 1.050 326 S CB -0.258 62.837 63.200 -0.176 0.000 0.939 326 S HN 1.589 nan 8.310 nan 0.000 0.490 327 V N 3.162 122.986 119.914 -0.150 0.000 3.181 327 V HA 0.825 4.946 4.120 0.001 0.000 0.314 327 V C -1.104 174.690 176.094 -0.500 0.000 1.173 327 V CA -1.015 61.222 62.300 -0.105 0.000 1.052 327 V CB 1.200 33.230 31.823 0.345 0.000 1.123 327 V HN 0.645 nan 8.190 nan 0.000 0.454 328 F N -0.347 119.444 119.950 -0.265 0.000 2.523 328 F HA 0.848 5.375 4.527 0.001 0.000 0.329 328 F C -0.016 175.475 175.800 -0.515 0.000 1.061 328 F CA -0.811 56.910 58.000 -0.465 0.000 0.967 328 F CB 2.233 40.745 39.000 -0.812 0.000 1.218 328 F HN 0.389 nan 8.300 nan 0.000 0.480 329 V N 1.921 121.717 119.914 -0.198 0.000 2.588 329 V HA 0.528 4.648 4.120 0.001 0.000 0.304 329 V C -0.936 175.090 176.094 -0.114 0.000 1.042 329 V CA -0.754 61.297 62.300 -0.414 0.000 0.877 329 V CB 1.634 32.970 31.823 -0.811 0.000 0.996 329 V HN 0.778 nan 8.190 nan 0.000 0.425 330 Q N 4.193 123.969 119.800 -0.041 0.000 2.421 330 Q HA 0.757 5.098 4.340 0.001 0.000 0.280 330 Q C -1.549 174.431 176.000 -0.033 0.000 1.085 330 Q CA -1.003 54.809 55.803 0.015 0.000 0.807 330 Q CB 2.576 31.381 28.738 0.112 0.000 1.405 330 Q HN 0.571 nan 8.270 nan 0.000 0.419 331 L N 1.565 122.771 121.223 -0.028 0.000 2.439 331 L HA 0.475 4.815 4.340 0.001 0.000 0.269 331 L C 0.175 177.053 176.870 0.013 0.000 1.179 331 L CA -0.141 54.691 54.840 -0.013 0.000 0.828 331 L CB 0.501 42.551 42.059 -0.016 0.000 1.106 331 L HN 0.664 nan 8.230 nan 0.000 0.467 332 R N 2.066 122.588 120.500 0.038 0.000 2.564 332 R HA 0.349 4.690 4.340 0.001 0.000 0.284 332 R C -0.906 175.416 176.300 0.036 0.000 1.031 332 R CA -0.861 55.261 56.100 0.036 0.000 0.904 332 R CB 1.632 31.968 30.300 0.060 0.000 1.199 332 R HN 0.569 nan 8.270 nan 0.000 0.443 333 R N 3.155 123.662 120.500 0.012 0.000 2.389 333 R HA 0.125 4.466 4.340 0.001 0.000 0.295 333 R C 0.434 176.730 176.300 -0.006 0.000 1.075 333 R CA 0.012 56.114 56.100 0.003 0.000 1.005 333 R CB 0.825 31.120 30.300 -0.008 0.000 0.987 333 R HN 0.637 nan 8.270 nan 0.000 0.452 334 K N 1.409 121.799 120.400 -0.016 0.000 2.148 334 K HA -0.127 4.194 4.320 0.001 0.000 0.204 334 K C 1.877 178.452 176.600 -0.041 0.000 1.050 334 K CA 1.788 58.051 56.287 -0.040 0.000 0.942 334 K CB 0.096 32.558 32.500 -0.063 0.000 0.724 334 K HN 0.705 nan 8.250 nan 0.000 0.446 335 S N 1.827 117.507 115.700 -0.033 0.000 2.357 335 S HA -0.130 4.341 4.470 0.001 0.000 0.221 335 S C 1.384 175.966 174.600 -0.029 0.000 1.031 335 S CA 1.511 59.692 58.200 -0.032 0.000 0.982 335 S CB -0.195 62.989 63.200 -0.028 0.000 0.853 335 S HN 0.377 nan 8.310 nan 0.000 0.458 336 D N 0.493 120.878 120.400 -0.025 0.000 2.513 336 D HA 0.238 4.879 4.640 0.001 0.000 0.222 336 D C 0.685 176.971 176.300 -0.023 0.000 1.210 336 D CA -0.317 53.669 54.000 -0.023 0.000 0.825 336 D CB -0.708 40.079 40.800 -0.021 0.000 1.037 336 D HN 0.423 nan 8.370 nan 0.000 0.506 337 L N -0.478 120.732 121.223 -0.022 0.000 4.179 337 L HA -0.198 4.143 4.340 0.001 0.000 0.418 337 L C -0.098 176.758 176.870 -0.023 0.000 1.168 337 L CA 0.690 55.517 54.840 -0.021 0.000 0.972 337 L CB -1.386 40.657 42.059 -0.026 0.000 2.005 337 L HN 0.176 nan 8.230 nan 0.000 0.935 338 E N 1.464 121.652 120.200 -0.020 0.000 2.398 338 E HA 0.277 4.628 4.350 0.001 0.000 0.263 338 E C 0.722 177.311 176.600 -0.018 0.000 1.046 338 E CA 0.838 57.225 56.400 -0.021 0.000 0.908 338 E CB 1.041 30.731 29.700 -0.017 0.000 0.963 338 E HN 0.330 nan 8.360 nan 0.000 0.431 339 T N -1.300 113.240 114.554 -0.023 0.000 2.916 339 T HA 0.419 4.770 4.350 0.001 0.000 0.292 339 T C 0.266 174.958 174.700 -0.014 0.000 1.055 339 T CA -0.868 61.220 62.100 -0.021 0.000 1.009 339 T CB 1.862 70.706 68.868 -0.040 0.000 1.118 339 T HN 0.195 nan 8.240 nan 0.000 0.497 340 S N 0.395 116.091 115.700 -0.006 0.000 2.624 340 S HA 0.257 4.728 4.470 0.001 0.000 0.263 340 S C 0.193 174.791 174.600 -0.002 0.000 1.287 340 S CA -0.519 57.680 58.200 -0.002 0.000 0.990 340 S CB -0.005 63.196 63.200 0.002 0.000 0.950 340 S HN 0.689 nan 8.310 nan 0.000 0.561 341 E N 2.823 123.021 120.200 -0.003 0.000 2.452 341 E HA 0.162 4.512 4.350 0.001 0.000 0.261 341 E C -2.051 174.554 176.600 0.009 0.000 0.987 341 E CA -1.375 55.021 56.400 -0.007 0.000 0.926 341 E CB 0.054 29.752 29.700 -0.003 0.000 0.934 341 E HN 0.448 nan 8.360 nan 0.000 0.452 342 P HA 0.178 nan 4.420 nan 0.000 0.276 342 P C -0.505 176.858 177.300 0.105 0.000 1.244 342 P CA -0.390 62.738 63.100 0.047 0.000 0.801 342 P CB 0.978 32.635 31.700 -0.071 0.000 1.006 343 K N 1.997 122.491 120.400 0.155 0.000 2.270 343 K HA 0.459 4.780 4.320 0.001 0.000 0.255 343 K C -2.392 174.341 176.600 0.222 0.000 0.936 343 K CA -2.306 54.076 56.287 0.157 0.000 0.809 343 K CB 1.701 34.245 32.500 0.073 0.000 1.131 343 K HN 0.364 nan 8.250 nan 0.000 0.427 344 P HA 0.240 nan 4.420 nan 0.000 0.274 344 P C -0.885 176.407 177.300 -0.014 0.000 1.231 344 P CA -0.203 62.847 63.100 -0.083 0.000 0.790 344 P CB 0.523 32.164 31.700 -0.098 0.000 0.951 345 F N 2.315 122.106 119.950 -0.265 0.000 2.596 345 F HA 0.408 4.936 4.527 0.001 0.000 0.311 345 F C -1.856 173.808 175.800 -0.227 0.000 1.116 345 F CA -1.037 56.841 58.000 -0.205 0.000 0.957 345 F CB 1.496 40.376 39.000 -0.199 0.000 1.250 345 F HN 0.005 nan 8.300 nan 0.000 0.444 346 L N 6.542 127.354 121.223 -0.685 0.000 2.287 346 L HA 0.428 4.769 4.340 0.001 0.000 0.287 346 L C -1.266 175.308 176.870 -0.493 0.000 1.022 346 L CA -0.800 53.787 54.840 -0.422 0.000 0.814 346 L CB 0.685 42.570 42.059 -0.290 0.000 1.217 346 L HN 0.487 nan 8.230 nan 0.000 0.420 347 Y N 4.344 124.503 120.300 -0.235 0.000 2.304 347 Y HA 0.387 4.938 4.550 0.001 0.000 0.328 347 Y C -0.119 175.635 175.900 -0.244 0.000 1.123 347 Y CA -0.057 57.870 58.100 -0.289 0.000 1.218 347 Y CB 0.724 38.915 38.460 -0.449 0.000 1.207 347 Y HN 0.513 nan 8.280 nan 0.000 0.495 348 Y N 1.892 122.215 120.300 0.039 0.000 2.509 348 Y HA 0.756 5.307 4.550 0.001 0.000 0.341 348 Y C -3.008 172.893 175.900 0.002 0.000 1.038 348 Y CA -4.340 53.747 58.100 -0.020 0.000 1.089 348 Y CB 0.343 38.774 38.460 -0.048 0.000 1.241 348 Y HN 0.374 nan 8.280 nan 0.000 0.468 349 P HA 0.017 nan 4.420 nan 0.000 0.267 349 P C -0.097 177.304 177.300 0.169 0.000 1.200 349 P CA -0.109 63.060 63.100 0.114 0.000 0.772 349 P CB 0.763 32.507 31.700 0.073 0.000 0.855 350 E N 0.000 120.259 120.200 0.098 0.000 2.725 350 E HA 0.000 4.351 4.350 0.001 0.000 0.291 350 E CA 0.000 56.461 56.400 0.101 0.000 0.976 350 E CB 0.000 29.732 29.700 0.054 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440