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 2cjr_1_B DATA FIRST_RESID 253 DATA SEQUENCE AEASKKPRQK RTATKQYNVT QAFGRRGPEQ TQGNFGDQDL IRQGTDYKHW DATA SEQUENCE PQIAQFAPSA SAFFGMSRIG MEVTPSGTWL TYHGAIKLDD KDPQFKDNVI DATA SEQUENCE LLNKHIDAYK TFP 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 253 A HA 0.000 nan 4.320 nan 0.000 0.244 253 A C 0.000 177.462 177.584 -0.203 0.000 1.274 253 A CA 0.000 51.967 52.037 -0.117 0.000 0.836 253 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 254 E N 0.677 120.779 120.200 -0.163 0.000 2.376 254 E HA 0.527 4.876 4.350 -0.003 0.000 0.266 254 E C 0.887 177.349 176.600 -0.230 0.000 1.009 254 E CA 0.993 57.276 56.400 -0.195 0.000 0.902 254 E CB 1.345 30.970 29.700 -0.125 0.000 0.972 254 E HN 1.256 nan 8.360 nan 0.000 0.439 255 A N 2.067 124.692 122.820 -0.326 0.000 2.584 255 A HA -0.062 4.256 4.320 -0.003 0.000 0.164 255 A C 1.311 178.725 177.584 -0.284 0.000 1.688 255 A CA 0.455 52.301 52.037 -0.319 0.000 1.136 255 A CB -0.457 18.309 19.000 -0.390 0.000 1.290 255 A HN 0.454 nan 8.150 nan 0.000 0.420 256 S N 0.405 115.903 115.700 -0.336 0.000 2.496 256 S HA 0.150 4.619 4.470 -0.003 0.000 0.224 256 S C 1.905 176.477 174.600 -0.047 0.000 0.996 256 S CA 1.257 59.396 58.200 -0.102 0.000 0.927 256 S CB -0.249 62.903 63.200 -0.079 0.000 0.774 256 S HN 0.898 nan 8.310 nan 0.000 0.524 257 K N 2.087 122.440 120.400 -0.078 0.000 2.152 257 K HA 0.008 4.327 4.320 -0.003 0.000 0.206 257 K C 1.106 177.695 176.600 -0.018 0.000 1.048 257 K CA 1.137 57.397 56.287 -0.044 0.000 0.933 257 K CB -0.778 31.688 32.500 -0.056 0.000 0.721 257 K HN 0.382 nan 8.250 nan 0.000 0.447 258 K N 1.009 121.402 120.400 -0.011 0.000 2.355 258 K HA 0.143 4.462 4.320 -0.003 0.000 0.270 258 K C -2.494 174.131 176.600 0.042 0.000 1.003 258 K CA -2.022 54.276 56.287 0.018 0.000 0.957 258 K CB 0.694 33.213 32.500 0.032 0.000 0.939 258 K HN 0.080 nan 8.250 nan 0.000 0.482 259 P HA 0.038 nan 4.420 nan 0.000 0.266 259 P C 0.727 178.088 177.300 0.101 0.000 1.195 259 P CA 0.079 63.215 63.100 0.060 0.000 0.768 259 P CB 0.503 32.231 31.700 0.047 0.000 0.838 260 R N 2.988 123.564 120.500 0.127 0.000 2.133 260 R HA -0.267 4.072 4.340 -0.003 0.000 0.245 260 R C 2.062 178.508 176.300 0.244 0.000 1.137 260 R CA 2.020 58.249 56.100 0.215 0.000 0.947 260 R CB -0.413 30.016 30.300 0.216 0.000 0.865 260 R HN 0.585 nan 8.270 nan 0.000 0.437 261 Q N 0.142 120.017 119.800 0.125 0.000 2.500 261 Q HA -0.140 4.198 4.340 -0.003 0.000 0.213 261 Q C 0.550 176.566 176.000 0.026 0.000 0.974 261 Q CA 1.285 57.108 55.803 0.033 0.000 0.918 261 Q CB 0.253 28.970 28.738 -0.036 0.000 0.980 261 Q HN 0.309 nan 8.270 nan 0.000 0.505 262 K N 0.572 121.024 120.400 0.087 0.000 2.360 262 K HA 0.218 4.537 4.320 -0.003 0.000 0.196 262 K C 0.366 177.043 176.600 0.128 0.000 1.049 262 K CA -0.240 56.092 56.287 0.074 0.000 1.049 262 K CB 0.842 33.372 32.500 0.050 0.000 0.881 262 K HN 0.140 nan 8.250 nan 0.000 0.542 263 R N 1.213 121.843 120.500 0.217 0.000 2.734 263 R HA 0.045 4.384 4.340 -0.003 0.000 0.266 263 R C 0.376 176.816 176.300 0.234 0.000 1.044 263 R CA 0.567 56.792 56.100 0.208 0.000 1.128 263 R CB 0.454 30.847 30.300 0.154 0.000 1.010 263 R HN -0.133 nan 8.270 nan 0.000 0.461 264 T N 0.474 115.111 114.554 0.139 0.000 2.812 264 T HA 0.568 4.917 4.350 -0.003 0.000 0.282 264 T C -0.724 173.975 174.700 -0.002 0.000 0.990 264 T CA -0.678 61.472 62.100 0.085 0.000 0.960 264 T CB 1.117 70.006 68.868 0.035 0.000 0.948 264 T HN 0.614 nan 8.240 nan 0.000 0.438 265 A N 4.196 126.961 122.820 -0.091 0.000 2.363 265 A HA 0.728 5.046 4.320 -0.003 0.000 0.270 265 A C 0.746 178.226 177.584 -0.174 0.000 1.121 265 A CA -0.283 51.629 52.037 -0.209 0.000 0.800 265 A CB 0.138 19.019 19.000 -0.199 0.000 1.052 265 A HN 1.119 nan 8.150 nan 0.000 0.493 266 T N -0.480 114.011 114.554 -0.106 0.000 2.716 266 T HA 0.445 4.793 4.350 -0.003 0.000 0.286 266 T C 0.977 175.651 174.700 -0.044 0.000 1.052 266 T CA -0.607 61.450 62.100 -0.071 0.000 1.024 266 T CB 1.034 69.889 68.868 -0.022 0.000 1.349 266 T HN 0.484 nan 8.240 nan 0.000 0.525 267 K N 0.015 120.403 120.400 -0.020 0.000 2.000 267 K HA -0.221 4.098 4.320 -0.003 0.000 0.218 267 K C 2.228 178.833 176.600 0.008 0.000 1.053 267 K CA 2.114 58.398 56.287 -0.005 0.000 0.946 267 K CB -0.423 32.079 32.500 0.003 0.000 0.723 267 K HN 0.513 nan 8.250 nan 0.000 0.446 268 Q N -1.217 118.597 119.800 0.023 0.000 2.389 268 Q HA -0.161 4.178 4.340 -0.003 0.000 0.213 268 Q C -0.139 175.934 176.000 0.122 0.000 0.989 268 Q CA 1.218 57.048 55.803 0.046 0.000 0.891 268 Q CB -0.144 28.612 28.738 0.029 0.000 0.923 268 Q HN 0.340 nan 8.270 nan 0.000 0.455 269 Y N 0.870 121.123 120.300 -0.077 0.000 2.379 269 Y HA 0.250 4.798 4.550 -0.003 0.000 0.342 269 Y C -1.046 174.775 175.900 -0.132 0.000 1.126 269 Y CA -1.956 56.082 58.100 -0.104 0.000 1.310 269 Y CB -0.198 38.194 38.460 -0.113 0.000 1.115 269 Y HN 0.083 nan 8.280 nan 0.000 0.505 270 N N 0.904 119.434 118.700 -0.282 0.000 2.366 270 N HA 0.162 4.900 4.740 -0.003 0.000 0.277 270 N C 0.802 176.081 175.510 -0.386 0.000 1.275 270 N CA -0.065 52.832 53.050 -0.256 0.000 0.964 270 N CB 0.171 38.583 38.487 -0.125 0.000 1.167 270 N HN 0.159 nan 8.380 nan 0.000 0.568 271 V N -1.018 118.775 119.914 -0.202 0.000 2.407 271 V HA -0.211 3.908 4.120 -0.003 0.000 0.248 271 V C 2.116 178.118 176.094 -0.154 0.000 1.055 271 V CA 2.179 64.414 62.300 -0.108 0.000 1.049 271 V CB -1.131 30.742 31.823 0.084 0.000 0.662 271 V HN 0.799 nan 8.190 nan 0.000 0.455 272 T N -0.897 113.580 114.554 -0.129 0.000 2.809 272 T HA -0.161 4.187 4.350 -0.003 0.000 0.260 272 T C 1.977 176.583 174.700 -0.156 0.000 1.039 272 T CA 1.330 63.384 62.100 -0.077 0.000 1.141 272 T CB -0.142 68.706 68.868 -0.035 0.000 0.869 272 T HN 0.529 nan 8.240 nan 0.000 0.437 273 Q N 0.534 120.179 119.800 -0.259 0.000 2.061 273 Q HA -0.063 4.275 4.340 -0.003 0.000 0.204 273 Q C 2.614 178.296 176.000 -0.530 0.000 0.984 273 Q CA 1.597 57.211 55.803 -0.316 0.000 0.846 273 Q CB -0.241 28.284 28.738 -0.354 0.000 0.902 273 Q HN 0.515 nan 8.270 nan 0.000 0.421 274 A N -0.276 121.971 122.820 -0.956 0.000 1.930 274 A HA -0.032 4.286 4.320 -0.003 0.000 0.215 274 A C 1.122 178.222 177.584 -0.806 0.000 1.176 274 A CA 0.920 52.251 52.037 -1.177 0.000 0.632 274 A CB -0.043 17.813 19.000 -1.906 0.000 0.819 274 A HN 0.389 nan 8.150 nan 0.000 0.445 275 F N -1.229 118.655 119.950 -0.110 0.000 2.817 275 F HA 0.462 4.987 4.527 -0.003 0.000 0.319 275 F C 1.157 176.942 175.800 -0.024 0.000 1.136 275 F CA 0.079 58.056 58.000 -0.040 0.000 1.177 275 F CB 0.467 39.451 39.000 -0.026 0.000 1.088 275 F HN 0.448 nan 8.300 nan 0.000 0.520 276 G N 1.376 110.212 108.800 0.060 0.000 2.855 276 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.352 276 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.352 276 G C -0.467 174.461 174.900 0.048 0.000 1.415 276 G CA -1.147 43.982 45.100 0.048 0.000 0.871 276 G HN 0.122 nan 8.290 nan 0.000 0.543 277 R N 0.049 120.565 120.500 0.026 0.000 2.641 277 R HA 0.375 4.714 4.340 -0.003 0.000 0.269 277 R C 0.935 177.210 176.300 -0.042 0.000 1.074 277 R CA -0.405 55.705 56.100 0.017 0.000 1.133 277 R CB 0.444 30.756 30.300 0.019 0.000 1.029 277 R HN 0.570 nan 8.270 nan 0.000 0.488 278 R N -0.437 120.013 120.500 -0.083 0.000 2.539 278 R HA 0.493 4.831 4.340 -0.003 0.000 0.275 278 R C 0.226 176.145 176.300 -0.634 0.000 1.077 278 R CA 0.616 56.522 56.100 -0.323 0.000 1.097 278 R CB 1.106 31.219 30.300 -0.311 0.000 1.018 278 R HN 0.889 nan 8.270 nan 0.000 0.483 279 G N 1.626 109.850 108.800 -0.961 0.000 2.338 279 G HA2 0.161 4.119 3.960 -0.003 0.000 0.295 279 G HA3 0.161 4.119 3.960 -0.003 0.000 0.295 279 G C -2.506 172.120 174.900 -0.456 0.000 1.461 279 G CA -0.856 43.799 45.100 -0.742 0.000 0.817 279 G HN 0.434 nan 8.290 nan 0.000 0.556 280 P HA 0.040 nan 4.420 nan 0.000 0.225 280 P C 0.471 177.756 177.300 -0.027 0.000 1.156 280 P CA 0.712 63.825 63.100 0.022 0.000 0.787 280 P CB 0.443 32.198 31.700 0.092 0.000 0.802 281 E N 0.038 120.207 120.200 -0.052 0.000 2.398 281 E HA 0.001 4.349 4.350 -0.003 0.000 0.263 281 E C 1.219 177.778 176.600 -0.069 0.000 1.046 281 E CA 0.114 56.482 56.400 -0.054 0.000 0.908 281 E CB 0.226 29.895 29.700 -0.051 0.000 0.963 281 E HN -0.136 nan 8.360 nan 0.000 0.431 282 Q N 0.484 120.238 119.800 -0.076 0.000 2.364 282 Q HA -0.087 4.251 4.340 -0.003 0.000 0.207 282 Q C 1.379 177.317 176.000 -0.102 0.000 0.970 282 Q CA 1.521 57.267 55.803 -0.094 0.000 0.888 282 Q CB -0.020 28.653 28.738 -0.109 0.000 0.951 282 Q HN 0.707 nan 8.270 nan 0.000 0.469 283 T N -3.561 110.940 114.554 -0.088 0.000 3.086 283 T HA 0.192 4.540 4.350 -0.003 0.000 0.250 283 T C 0.405 175.086 174.700 -0.032 0.000 1.074 283 T CA -0.187 61.871 62.100 -0.069 0.000 0.988 283 T CB 0.205 69.040 68.868 -0.054 0.000 0.988 283 T HN 0.083 nan 8.240 nan 0.000 0.530 284 Q N 0.331 120.100 119.800 -0.051 0.000 2.297 284 Q HA 0.638 4.976 4.340 -0.003 0.000 0.268 284 Q C -0.102 175.862 176.000 -0.059 0.000 1.045 284 Q CA -1.264 54.510 55.803 -0.048 0.000 0.861 284 Q CB 1.859 30.544 28.738 -0.089 0.000 1.344 284 Q HN 0.404 nan 8.270 nan 0.000 0.452 285 G N 0.058 108.836 108.800 -0.037 0.000 2.395 285 G HA2 0.178 4.136 3.960 -0.003 0.000 0.283 285 G HA3 0.178 4.136 3.960 -0.003 0.000 0.283 285 G C 0.099 174.954 174.900 -0.076 0.000 1.178 285 G CA -0.562 44.523 45.100 -0.025 0.000 0.837 285 G HN 0.898 nan 8.290 nan 0.000 0.518 286 N N 0.908 119.588 118.700 -0.034 0.000 2.230 286 N HA 0.154 4.892 4.740 -0.003 0.000 0.202 286 N C -0.201 175.378 175.510 0.116 0.000 1.119 286 N CA -0.556 52.455 53.050 -0.064 0.000 0.851 286 N CB 0.374 38.859 38.487 -0.003 0.000 0.990 286 N HN 0.355 nan 8.380 nan 0.000 0.497 287 F N 1.206 121.162 119.950 0.009 0.000 2.480 287 F HA 0.617 5.143 4.527 -0.002 0.000 0.329 287 F C 0.124 175.992 175.800 0.113 0.000 1.091 287 F CA 0.158 58.206 58.000 0.079 0.000 0.972 287 F CB 1.837 40.880 39.000 0.071 0.000 1.150 287 F HN 0.128 nan 8.300 nan 0.000 0.467 288 G N 4.652 113.368 108.800 -0.139 0.000 3.326 288 G HA2 0.106 4.064 3.960 -0.003 0.000 0.681 288 G HA3 0.106 4.064 3.960 -0.003 0.000 0.681 288 G C -1.637 173.381 174.900 0.197 0.000 1.255 288 G CA -0.595 44.532 45.100 0.045 0.000 0.976 288 G HN 0.986 nan 8.290 nan 0.000 0.563 289 D N 1.027 121.588 120.400 0.269 0.000 2.433 289 D HA 0.278 4.916 4.640 -0.003 0.000 0.255 289 D C 1.542 178.025 176.300 0.305 0.000 1.226 289 D CA -0.281 53.928 54.000 0.349 0.000 1.015 289 D CB 0.514 41.358 40.800 0.074 0.000 1.091 289 D HN 0.476 nan 8.370 nan 0.000 0.527 290 Q N -0.791 119.083 119.800 0.122 0.000 2.096 290 Q HA -0.159 4.179 4.340 -0.003 0.000 0.204 290 Q C 1.271 177.244 176.000 -0.044 0.000 0.982 290 Q CA 1.599 57.309 55.803 -0.155 0.000 0.850 290 Q CB -0.062 28.421 28.738 -0.425 0.000 0.901 290 Q HN 0.531 nan 8.270 nan 0.000 0.422 291 D N 0.543 120.946 120.400 0.005 0.000 2.097 291 D HA -0.143 4.495 4.640 -0.003 0.000 0.197 291 D C 1.850 178.126 176.300 -0.039 0.000 0.984 291 D CA 0.645 54.676 54.000 0.051 0.000 0.826 291 D CB -0.153 40.778 40.800 0.217 0.000 0.973 291 D HN 0.138 nan 8.370 nan 0.000 0.460 292 L N 1.168 122.244 121.223 -0.245 0.000 2.046 292 L HA -0.147 4.192 4.340 -0.003 0.000 0.208 292 L C 2.125 178.962 176.870 -0.055 0.000 1.077 292 L CA 1.042 55.697 54.840 -0.308 0.000 0.747 292 L CB -0.578 41.224 42.059 -0.429 0.000 0.896 292 L HN -0.051 nan 8.230 nan 0.000 0.432 293 I N 0.530 121.115 120.570 0.024 0.000 2.113 293 I HA -0.338 3.830 4.170 -0.003 0.000 0.242 293 I C 2.837 178.953 176.117 -0.002 0.000 1.064 293 I CA 1.599 62.932 61.300 0.055 0.000 1.320 293 I CB -1.080 36.987 38.000 0.112 0.000 1.028 293 I HN 0.358 nan 8.210 nan 0.000 0.406 294 R N -0.278 120.215 120.500 -0.013 0.000 2.090 294 R HA -0.121 4.218 4.340 -0.003 0.000 0.228 294 R C 2.063 178.354 176.300 -0.015 0.000 1.110 294 R CA 0.977 57.066 56.100 -0.019 0.000 0.973 294 R CB -0.164 30.127 30.300 -0.015 0.000 0.869 294 R HN 0.428 nan 8.270 nan 0.000 0.440 295 Q N -0.780 119.025 119.800 0.007 0.000 2.384 295 Q HA 0.151 4.489 4.340 -0.003 0.000 0.207 295 Q C 0.936 176.923 176.000 -0.023 0.000 0.904 295 Q CA 0.427 56.247 55.803 0.028 0.000 0.933 295 Q CB 0.938 29.752 28.738 0.126 0.000 1.077 295 Q HN 0.418 nan 8.270 nan 0.000 0.522 296 G N 0.749 109.508 108.800 -0.069 0.000 2.684 296 G HA2 -0.474 3.485 3.960 -0.003 0.000 0.332 296 G HA3 -0.474 3.485 3.960 -0.003 0.000 0.332 296 G C 0.913 175.593 174.900 -0.367 0.000 1.306 296 G CA 1.331 46.309 45.100 -0.203 0.000 1.002 296 G HN 0.494 nan 8.290 nan 0.000 0.545 297 T N -1.811 112.366 114.554 -0.628 0.000 3.227 297 T HA 0.178 4.527 4.350 -0.003 0.000 0.257 297 T C 1.276 175.827 174.700 -0.248 0.000 1.162 297 T CA 1.801 63.361 62.100 -0.899 0.000 1.051 297 T CB 0.064 68.485 68.868 -0.745 0.000 0.953 297 T HN 0.444 nan 8.240 nan 0.000 0.535 298 D N -0.318 120.037 120.400 -0.075 0.000 2.338 298 D HA 0.081 4.720 4.640 -0.003 0.000 0.208 298 D C 0.465 176.852 176.300 0.145 0.000 0.997 298 D CA -0.163 53.862 54.000 0.041 0.000 0.880 298 D CB -0.272 40.540 40.800 0.020 0.000 0.980 298 D HN 0.437 nan 8.370 nan 0.000 0.509 299 Y N 3.180 123.510 120.300 0.051 0.000 3.199 299 Y HA -0.260 4.288 4.550 -0.003 0.000 0.352 299 Y C 1.523 177.474 175.900 0.085 0.000 1.257 299 Y CA 0.163 58.324 58.100 0.101 0.000 1.562 299 Y CB 0.680 39.263 38.460 0.205 0.000 1.186 299 Y HN -0.241 nan 8.280 nan 0.000 0.628 300 K N 3.731 123.877 120.400 -0.423 0.000 2.574 300 K HA -0.131 4.187 4.320 -0.003 0.000 0.193 300 K C -0.047 176.112 176.600 -0.735 0.000 1.035 300 K CA 1.119 57.073 56.287 -0.554 0.000 0.982 300 K CB -0.108 32.021 32.500 -0.617 0.000 0.795 300 K HN 0.777 nan 8.250 nan 0.000 0.491 301 H N -2.115 116.608 119.070 -0.578 0.000 2.916 301 H HA -0.027 4.528 4.556 -0.003 0.000 0.262 301 H C 1.061 176.471 175.328 0.136 0.000 1.178 301 H CA -0.578 55.341 56.048 -0.215 0.000 1.090 301 H CB -0.242 29.381 29.762 -0.231 0.000 1.657 301 H HN 0.267 nan 8.280 nan 0.000 0.601 302 W N 3.247 124.676 121.300 0.215 0.000 2.289 302 W HA -0.147 4.511 4.660 -0.004 0.000 0.331 302 W C -1.323 175.274 176.519 0.131 0.000 1.283 302 W CA 1.717 59.201 57.345 0.232 0.000 1.252 302 W CB -1.216 28.355 29.460 0.184 0.000 1.153 302 W HN 0.152 nan 8.180 nan 0.000 0.467 303 P HA -0.222 nan 4.420 nan 0.000 0.220 303 P C 1.518 178.674 177.300 -0.239 0.000 1.144 303 P CA 2.098 65.093 63.100 -0.175 0.000 0.800 303 P CB -0.475 31.214 31.700 -0.018 0.000 0.772 304 Q N -1.226 118.484 119.800 -0.149 0.000 2.163 304 Q HA -0.065 4.274 4.340 -0.003 0.000 0.198 304 Q C 1.826 177.696 176.000 -0.217 0.000 0.954 304 Q CA 0.740 56.457 55.803 -0.143 0.000 0.851 304 Q CB -0.095 28.638 28.738 -0.009 0.000 0.928 304 Q HN 0.112 nan 8.270 nan 0.000 0.459 305 I N 0.778 121.225 120.570 -0.206 0.000 2.110 305 I HA -0.188 3.980 4.170 -0.003 0.000 0.236 305 I C 2.420 178.253 176.117 -0.473 0.000 1.068 305 I CA 1.421 62.596 61.300 -0.208 0.000 1.333 305 I CB -1.692 36.152 38.000 -0.261 0.000 1.054 305 I HN 0.164 nan 8.210 nan 0.000 0.402 306 A N 1.150 123.431 122.820 -0.899 0.000 2.084 306 A HA -0.266 4.053 4.320 -0.003 0.000 0.221 306 A C 2.207 179.544 177.584 -0.412 0.000 1.161 306 A CA 1.918 53.523 52.037 -0.720 0.000 0.653 306 A CB -1.040 17.488 19.000 -0.787 0.000 0.802 306 A HN 0.736 nan 8.150 nan 0.000 0.457 307 Q N -1.533 117.972 119.800 -0.491 0.000 2.368 307 Q HA -0.155 4.184 4.340 -0.003 0.000 0.210 307 Q C 1.316 177.023 176.000 -0.489 0.000 0.982 307 Q CA 1.843 57.348 55.803 -0.496 0.000 0.884 307 Q CB -0.542 27.816 28.738 -0.634 0.000 0.933 307 Q HN 0.692 nan 8.270 nan 0.000 0.460 308 F N 0.841 120.716 119.950 -0.126 0.000 2.656 308 F HA 0.391 4.917 4.527 -0.003 0.000 0.291 308 F C 1.249 176.994 175.800 -0.093 0.000 1.122 308 F CA -0.362 57.584 58.000 -0.089 0.000 1.427 308 F CB 0.193 39.145 39.000 -0.081 0.000 1.125 308 F HN 0.053 nan 8.300 nan 0.000 0.583 309 A N 2.846 125.668 122.820 0.003 0.000 2.546 309 A HA 0.235 4.554 4.320 -0.003 0.000 0.243 309 A C -1.924 175.666 177.584 0.010 0.000 1.063 309 A CA -1.063 50.967 52.037 -0.011 0.000 0.757 309 A CB -0.730 18.244 19.000 -0.042 0.000 0.991 309 A HN 0.001 nan 8.150 nan 0.000 0.503 310 P HA 0.212 nan 4.420 nan 0.000 0.275 310 P C 0.223 177.544 177.300 0.036 0.000 1.228 310 P CA -0.238 62.895 63.100 0.055 0.000 0.786 310 P CB 0.833 32.602 31.700 0.115 0.000 0.927 311 S N 0.913 116.640 115.700 0.046 0.000 2.617 311 S HA 0.300 4.769 4.470 -0.003 0.000 0.255 311 S C 1.469 176.119 174.600 0.083 0.000 1.318 311 S CA -0.019 58.209 58.200 0.047 0.000 0.978 311 S CB -0.025 63.204 63.200 0.049 0.000 0.961 311 S HN 0.562 nan 8.310 nan 0.000 0.582 312 A N 0.488 123.361 122.820 0.089 0.000 1.897 312 A HA 0.049 4.367 4.320 -0.003 0.000 0.215 312 A C 2.389 180.114 177.584 0.235 0.000 1.181 312 A CA 1.482 53.609 52.037 0.152 0.000 0.620 312 A CB -1.454 17.620 19.000 0.123 0.000 0.821 312 A HN 0.810 nan 8.150 nan 0.000 0.443 313 S N -0.331 115.462 115.700 0.155 0.000 2.368 313 S HA -0.054 4.415 4.470 -0.003 0.000 0.225 313 S C 2.123 176.810 174.600 0.146 0.000 1.030 313 S CA 1.570 59.858 58.200 0.146 0.000 0.999 313 S CB -0.382 62.869 63.200 0.085 0.000 0.844 313 S HN 0.764 nan 8.310 nan 0.000 0.459 314 A N -0.001 122.889 122.820 0.116 0.000 2.014 314 A HA 0.100 4.418 4.320 -0.003 0.000 0.218 314 A C 1.897 179.527 177.584 0.076 0.000 1.163 314 A CA 1.011 53.097 52.037 0.082 0.000 0.652 314 A CB -0.873 18.167 19.000 0.067 0.000 0.808 314 A HN 0.678 nan 8.150 nan 0.000 0.449 315 F N -0.951 118.971 119.950 -0.047 0.000 2.161 315 F HA -0.143 4.382 4.527 -0.004 0.000 0.300 315 F C 1.547 177.208 175.800 -0.231 0.000 1.089 315 F CA 1.703 59.589 58.000 -0.189 0.000 1.282 315 F CB -0.050 38.766 39.000 -0.307 0.000 1.010 315 F HN 0.211 nan 8.300 nan 0.000 0.485 316 F N -0.542 119.399 119.950 -0.014 0.000 2.731 316 F HA 0.288 4.816 4.527 0.001 0.000 0.298 316 F C 2.231 177.980 175.800 -0.086 0.000 1.106 316 F CA 0.645 58.588 58.000 -0.095 0.000 1.329 316 F CB -0.146 38.866 39.000 0.020 0.000 1.100 316 F HN -0.020 nan 8.300 nan 0.000 0.592 317 G N -0.784 108.068 108.800 0.086 0.000 2.595 317 G HA2 -0.017 3.942 3.960 -0.003 0.000 0.213 317 G HA3 -0.017 3.942 3.960 -0.003 0.000 0.213 317 G C 1.534 176.426 174.900 -0.014 0.000 1.141 317 G CA 0.177 45.303 45.100 0.044 0.000 0.806 317 G HN 0.180 nan 8.290 nan 0.000 0.530 318 M N 0.738 120.305 119.600 -0.055 0.000 2.447 318 M HA 0.180 4.658 4.480 -0.003 0.000 0.266 318 M C 0.915 177.141 176.300 -0.123 0.000 1.120 318 M CA 0.194 55.453 55.300 -0.068 0.000 1.166 318 M CB 0.312 32.884 32.600 -0.047 0.000 1.349 318 M HN -0.044 nan 8.290 nan 0.000 0.463 319 S N 1.278 116.839 115.700 -0.231 0.000 2.593 319 S HA 0.256 4.724 4.470 -0.003 0.000 0.269 319 S C 0.237 174.673 174.600 -0.273 0.000 1.334 319 S CA -0.478 57.533 58.200 -0.314 0.000 1.015 319 S CB 0.491 63.316 63.200 -0.624 0.000 0.912 319 S HN 0.240 nan 8.310 nan 0.000 0.541 320 R N 1.497 121.784 120.500 -0.355 0.000 2.204 320 R HA 0.370 4.708 4.340 -0.003 0.000 0.341 320 R C -1.057 175.062 176.300 -0.302 0.000 1.035 320 R CA -0.337 55.540 56.100 -0.371 0.000 0.887 320 R CB -0.150 29.774 30.300 -0.625 0.000 1.114 320 R HN 0.374 nan 8.270 nan 0.000 0.473 321 I N 1.381 121.864 120.570 -0.146 0.000 2.385 321 I HA 0.420 4.588 4.170 -0.003 0.000 0.294 321 I C 0.872 176.999 176.117 0.017 0.000 0.988 321 I CA 0.127 61.404 61.300 -0.038 0.000 1.265 321 I CB 1.872 39.907 38.000 0.058 0.000 1.388 321 I HN 0.643 nan 8.210 nan 0.000 0.480 322 G N 4.972 113.812 108.800 0.066 0.000 2.680 322 G HA2 0.748 4.706 3.960 -0.003 0.000 0.290 322 G HA3 0.748 4.706 3.960 -0.003 0.000 0.290 322 G C -1.631 173.346 174.900 0.128 0.000 1.355 322 G CA -0.621 44.527 45.100 0.080 0.000 0.903 322 G HN 0.327 nan 8.290 nan 0.000 0.474 323 M N 0.821 120.492 119.600 0.118 0.000 2.263 323 M HA 0.478 4.956 4.480 -0.003 0.000 0.295 323 M C -0.951 175.435 176.300 0.143 0.000 1.028 323 M CA -0.506 54.880 55.300 0.144 0.000 0.921 323 M CB 2.271 34.940 32.600 0.116 0.000 1.601 323 M HN 0.419 nan 8.290 nan 0.000 0.440 324 E N 2.818 123.142 120.200 0.207 0.000 2.222 324 E HA 0.762 5.110 4.350 -0.003 0.000 0.267 324 E C -1.739 175.040 176.600 0.298 0.000 0.884 324 E CA -0.452 56.067 56.400 0.198 0.000 0.764 324 E CB 2.194 31.993 29.700 0.164 0.000 1.169 324 E HN 0.531 nan 8.360 nan 0.000 0.413 325 V N 2.411 122.462 119.914 0.228 0.000 2.623 325 V HA 0.430 4.548 4.120 -0.003 0.000 0.304 325 V C 0.112 176.332 176.094 0.209 0.000 1.054 325 V CA -0.798 61.643 62.300 0.234 0.000 0.882 325 V CB 1.804 33.707 31.823 0.133 0.000 1.002 325 V HN 0.849 nan 8.190 nan 0.000 0.424 326 T N 1.513 116.232 114.554 0.275 0.000 2.926 326 T HA 0.588 4.937 4.350 -0.003 0.000 0.289 326 T C -1.982 172.810 174.700 0.153 0.000 1.054 326 T CA -1.999 60.222 62.100 0.201 0.000 1.015 326 T CB 2.100 71.115 68.868 0.245 0.000 1.167 326 T HN 0.350 nan 8.240 nan 0.000 0.526 327 P HA -0.104 nan 4.420 nan 0.000 0.218 327 P C 1.069 178.415 177.300 0.076 0.000 1.152 327 P CA 1.497 64.643 63.100 0.076 0.000 0.857 327 P CB -0.037 31.700 31.700 0.061 0.000 0.787 328 S N -2.089 113.677 115.700 0.110 0.000 2.562 328 S HA 0.559 5.028 4.470 -0.003 0.000 0.246 328 S C 0.418 175.033 174.600 0.024 0.000 1.056 328 S CA -0.074 58.169 58.200 0.073 0.000 1.042 328 S CB -0.193 63.056 63.200 0.081 0.000 0.822 328 S HN 0.240 nan 8.310 nan 0.000 0.465 329 G N -0.075 108.734 108.800 0.015 0.000 2.442 329 G HA2 0.477 4.436 3.960 -0.003 0.000 0.296 329 G HA3 0.477 4.436 3.960 -0.003 0.000 0.296 329 G C -1.473 173.277 174.900 -0.250 0.000 1.564 329 G CA -0.590 44.327 45.100 -0.305 0.000 0.828 329 G HN 0.125 nan 8.290 nan 0.000 0.571 330 T N 1.692 115.905 114.554 -0.569 0.000 2.937 330 T HA 0.565 4.913 4.350 -0.003 0.000 0.297 330 T C -1.101 173.437 174.700 -0.269 0.000 0.991 330 T CA -0.316 61.674 62.100 -0.183 0.000 0.990 330 T CB 0.920 69.741 68.868 -0.077 0.000 0.991 330 T HN 0.427 nan 8.240 nan 0.000 0.440 331 W N 3.123 124.459 121.300 0.060 0.000 2.656 331 W HA 0.470 5.129 4.660 -0.002 0.000 0.327 331 W C -0.596 175.983 176.519 0.100 0.000 1.041 331 W CA -1.099 56.292 57.345 0.077 0.000 1.229 331 W CB 1.721 31.219 29.460 0.063 0.000 1.397 331 W HN 0.392 nan 8.180 nan 0.000 0.479 332 L N 4.256 125.677 121.223 0.330 0.000 2.456 332 L HA 0.158 4.497 4.340 -0.003 0.000 0.277 332 L C 0.824 177.905 176.870 0.351 0.000 1.124 332 L CA 0.745 55.773 54.840 0.313 0.000 0.880 332 L CB 0.197 42.447 42.059 0.318 0.000 1.192 332 L HN 0.352 nan 8.230 nan 0.000 0.463 333 T N 2.428 117.136 114.554 0.257 0.000 2.928 333 T HA 0.685 5.033 4.350 -0.003 0.000 0.284 333 T C -0.648 174.164 174.700 0.187 0.000 1.008 333 T CA -0.466 61.736 62.100 0.171 0.000 1.057 333 T CB 1.392 70.300 68.868 0.067 0.000 1.018 333 T HN 0.528 nan 8.240 nan 0.000 0.493 334 Y N -0.223 120.093 120.300 0.027 0.000 2.519 334 Y HA 0.729 5.278 4.550 -0.001 0.000 0.336 334 Y C -0.740 175.152 175.900 -0.014 0.000 1.089 334 Y CA -1.288 56.749 58.100 -0.105 0.000 1.025 334 Y CB 1.195 39.551 38.460 -0.173 0.000 1.318 334 Y HN 1.138 nan 8.280 nan 0.000 0.452 335 H N 0.604 119.688 119.070 0.023 0.000 3.017 335 H HA 0.906 5.461 4.556 -0.002 0.000 0.346 335 H C -1.044 174.276 175.328 -0.013 0.000 1.286 335 H CA -0.958 55.087 56.048 -0.005 0.000 1.120 335 H CB 1.806 31.527 29.762 -0.067 0.000 1.860 335 H HN 1.480 nan 8.280 nan 0.000 0.542 336 G N -0.501 108.391 108.800 0.153 0.000 2.321 336 G HA2 0.587 4.545 3.960 -0.003 0.000 0.296 336 G HA3 0.587 4.545 3.960 -0.003 0.000 0.296 336 G C -2.062 172.876 174.900 0.065 0.000 1.287 336 G CA -0.211 44.925 45.100 0.060 0.000 0.846 336 G HN 1.002 nan 8.290 nan 0.000 0.508 337 A N -0.711 122.129 122.820 0.034 0.000 2.572 337 A HA 0.766 5.084 4.320 -0.003 0.000 0.295 337 A C -1.385 176.209 177.584 0.018 0.000 1.072 337 A CA -0.566 51.486 52.037 0.024 0.000 0.691 337 A CB 1.512 20.524 19.000 0.021 0.000 1.291 337 A HN 0.935 nan 8.150 nan 0.000 0.404 338 I N 1.479 122.056 120.570 0.012 0.000 2.389 338 I HA 0.382 4.550 4.170 -0.003 0.000 0.288 338 I C 0.190 176.315 176.117 0.013 0.000 0.999 338 I CA -0.466 60.849 61.300 0.026 0.000 1.129 338 I CB 1.391 39.413 38.000 0.038 0.000 1.288 338 I HN 0.792 nan 8.210 nan 0.000 0.444 339 K N 6.809 127.229 120.400 0.033 0.000 2.234 339 K HA 0.510 4.829 4.320 -0.003 0.000 0.282 339 K C -0.604 176.033 176.600 0.062 0.000 1.039 339 K CA -0.519 55.786 56.287 0.031 0.000 0.928 339 K CB 0.949 33.464 32.500 0.024 0.000 1.039 339 K HN 0.511 nan 8.250 nan 0.000 0.470 340 L N 2.159 123.427 121.223 0.074 0.000 2.439 340 L HA 0.172 4.511 4.340 -0.003 0.000 0.261 340 L C 0.336 177.282 176.870 0.127 0.000 1.153 340 L CA -0.675 54.267 54.840 0.169 0.000 0.808 340 L CB 0.451 42.646 42.059 0.227 0.000 1.126 340 L HN 0.666 nan 8.230 nan 0.000 0.460 341 D N 0.607 121.100 120.400 0.156 0.000 2.336 341 D HA 0.050 4.688 4.640 -0.003 0.000 0.249 341 D C 0.439 176.630 176.300 -0.182 0.000 1.213 341 D CA -0.077 53.932 54.000 0.015 0.000 0.870 341 D CB 0.994 41.832 40.800 0.064 0.000 1.076 341 D HN 0.380 nan 8.370 nan 0.000 0.483 342 D N 2.416 122.556 120.400 -0.433 0.000 2.350 342 D HA -0.076 4.563 4.640 -0.003 0.000 0.216 342 D C 1.182 177.193 176.300 -0.481 0.000 0.968 342 D CA 0.945 54.424 54.000 -0.869 0.000 0.894 342 D CB 0.379 40.811 40.800 -0.613 0.000 0.909 342 D HN 0.446 nan 8.370 nan 0.000 0.520 343 K N -0.104 120.164 120.400 -0.220 0.000 2.361 343 K HA 0.020 4.339 4.320 -0.003 0.000 0.194 343 K C 0.397 176.982 176.600 -0.025 0.000 1.032 343 K CA -0.222 56.006 56.287 -0.098 0.000 1.048 343 K CB 0.610 33.072 32.500 -0.063 0.000 0.842 343 K HN 0.031 nan 8.250 nan 0.000 0.526 344 D N 1.671 122.076 120.400 0.009 0.000 2.389 344 D HA 0.030 4.669 4.640 -0.003 0.000 0.247 344 D C -1.820 174.551 176.300 0.118 0.000 1.128 344 D CA -2.094 51.950 54.000 0.073 0.000 0.884 344 D CB 1.526 42.396 40.800 0.116 0.000 1.194 344 D HN -0.210 nan 8.370 nan 0.000 0.441 345 P HA -0.178 nan 4.420 nan 0.000 0.217 345 P C 1.050 178.418 177.300 0.113 0.000 1.151 345 P CA 1.363 64.515 63.100 0.087 0.000 0.849 345 P CB 0.178 31.911 31.700 0.055 0.000 0.787 346 Q N -2.256 117.616 119.800 0.119 0.000 2.435 346 Q HA -0.076 4.262 4.340 -0.003 0.000 0.207 346 Q C 1.719 177.807 176.000 0.147 0.000 0.956 346 Q CA 0.106 55.973 55.803 0.107 0.000 0.917 346 Q CB -0.590 28.198 28.738 0.085 0.000 0.997 346 Q HN 0.166 nan 8.270 nan 0.000 0.497 347 F N 1.396 121.379 119.950 0.055 0.000 2.045 347 F HA -0.396 4.129 4.527 -0.003 0.000 0.297 347 F C 1.756 177.583 175.800 0.045 0.000 1.114 347 F CA 2.012 60.047 58.000 0.060 0.000 1.207 347 F CB 0.118 39.142 39.000 0.041 0.000 0.964 347 F HN -0.028 nan 8.300 nan 0.000 0.486 348 K N 0.093 120.398 120.400 -0.159 0.000 2.044 348 K HA -0.257 4.061 4.320 -0.003 0.000 0.210 348 K C 1.816 178.298 176.600 -0.197 0.000 1.049 348 K CA 1.977 58.122 56.287 -0.237 0.000 0.927 348 K CB -0.580 31.888 32.500 -0.054 0.000 0.713 348 K HN 0.414 nan 8.250 nan 0.000 0.443 349 D N -0.149 120.195 120.400 -0.093 0.000 2.162 349 D HA -0.056 4.583 4.640 -0.003 0.000 0.203 349 D C 1.300 177.573 176.300 -0.045 0.000 0.967 349 D CA 1.121 55.085 54.000 -0.059 0.000 0.840 349 D CB -0.178 40.605 40.800 -0.028 0.000 0.972 349 D HN 0.221 nan 8.370 nan 0.000 0.482 350 N N -0.629 118.065 118.700 -0.011 0.000 2.149 350 N HA -0.136 4.602 4.740 -0.003 0.000 0.188 350 N C 1.831 177.327 175.510 -0.022 0.000 1.019 350 N CA 1.098 54.197 53.050 0.082 0.000 0.857 350 N CB 0.231 38.857 38.487 0.231 0.000 0.997 350 N HN 0.038 nan 8.380 nan 0.000 0.426 351 V N 1.109 120.906 119.914 -0.196 0.000 2.515 351 V HA -0.176 3.943 4.120 -0.003 0.000 0.250 351 V C 1.959 177.982 176.094 -0.117 0.000 1.058 351 V CA 1.317 63.481 62.300 -0.227 0.000 1.064 351 V CB -0.340 31.242 31.823 -0.401 0.000 0.675 351 V HN 0.311 nan 8.190 nan 0.000 0.461 352 I N -1.056 119.458 120.570 -0.094 0.000 2.277 352 I HA -0.161 4.007 4.170 -0.003 0.000 0.243 352 I C 2.340 178.448 176.117 -0.015 0.000 1.094 352 I CA 1.052 62.316 61.300 -0.059 0.000 1.393 352 I CB -0.174 37.788 38.000 -0.063 0.000 1.078 352 I HN 0.228 nan 8.210 nan 0.000 0.417 353 L N 0.533 121.772 121.223 0.027 0.000 1.963 353 L HA -0.310 4.028 4.340 -0.003 0.000 0.220 353 L C 2.616 179.633 176.870 0.244 0.000 1.076 353 L CA 1.946 56.874 54.840 0.147 0.000 0.772 353 L CB -0.497 41.666 42.059 0.172 0.000 0.892 353 L HN 0.261 nan 8.230 nan 0.000 0.435 354 L N -0.663 120.682 121.223 0.203 0.000 1.971 354 L HA -0.321 4.018 4.340 -0.003 0.000 0.215 354 L C 2.067 179.013 176.870 0.127 0.000 1.072 354 L CA 2.198 57.177 54.840 0.233 0.000 0.758 354 L CB -0.895 41.228 42.059 0.106 0.000 0.889 354 L HN 0.404 nan 8.230 nan 0.000 0.433 355 N N -0.449 118.269 118.700 0.030 0.000 2.430 355 N HA -0.215 4.524 4.740 -0.003 0.000 0.186 355 N C 1.842 177.318 175.510 -0.057 0.000 1.032 355 N CA 0.779 53.821 53.050 -0.015 0.000 0.893 355 N CB 0.001 38.464 38.487 -0.041 0.000 0.957 355 N HN 0.343 nan 8.380 nan 0.000 0.442 356 K N 0.293 120.637 120.400 -0.093 0.000 2.211 356 K HA -0.054 4.265 4.320 -0.003 0.000 0.201 356 K C 1.094 177.490 176.600 -0.340 0.000 1.052 356 K CA 0.839 57.007 56.287 -0.198 0.000 0.973 356 K CB 0.137 32.502 32.500 -0.225 0.000 0.766 356 K HN 0.357 nan 8.250 nan 0.000 0.466 357 H N 0.674 119.571 119.070 -0.288 0.000 2.465 357 H HA 0.074 4.629 4.556 -0.002 0.000 0.289 357 H C 2.235 177.233 175.328 -0.551 0.000 1.022 357 H CA 0.769 56.480 56.048 -0.562 0.000 1.340 357 H CB 0.109 29.143 29.762 -1.213 0.000 1.437 357 H HN 0.099 nan 8.280 nan 0.000 0.539 358 I N 1.174 121.606 120.570 -0.230 0.000 2.148 358 I HA -0.318 3.851 4.170 -0.003 0.000 0.229 358 I C 1.026 177.172 176.117 0.049 0.000 0.993 358 I CA 1.802 63.128 61.300 0.042 0.000 1.295 358 I CB -0.019 38.050 38.000 0.115 0.000 1.004 358 I HN 0.089 nan 8.210 nan 0.000 0.386 359 D N -0.119 120.290 120.400 0.014 0.000 2.895 359 D HA 0.318 4.957 4.640 -0.003 0.000 0.258 359 D C 1.034 177.293 176.300 -0.068 0.000 1.311 359 D CA 0.217 54.256 54.000 0.065 0.000 0.843 359 D CB 0.651 41.469 40.800 0.030 0.000 1.055 359 D HN 0.290 nan 8.370 nan 0.000 0.486 360 A N -0.167 122.598 122.820 -0.092 0.000 1.898 360 A HA -0.194 4.125 4.320 -0.003 0.000 0.216 360 A C 1.913 179.113 177.584 -0.640 0.000 1.181 360 A CA 1.022 52.914 52.037 -0.242 0.000 0.620 360 A CB -0.960 17.968 19.000 -0.119 0.000 0.819 360 A HN 0.564 nan 8.150 nan 0.000 0.442 361 Y N 0.461 120.148 120.300 -1.022 0.000 2.219 361 Y HA -0.314 4.235 4.550 -0.002 0.000 0.283 361 Y C 1.883 177.327 175.900 -0.760 0.000 1.191 361 Y CA 1.868 59.004 58.100 -1.608 0.000 1.199 361 Y CB -0.509 37.474 38.460 -0.795 0.000 0.972 361 Y HN 0.304 nan 8.280 nan 0.000 0.527 362 K N 0.554 120.147 120.400 -1.346 0.000 2.280 362 K HA -0.099 4.219 4.320 -0.003 0.000 0.202 362 K C 0.549 176.897 176.600 -0.420 0.000 1.047 362 K CA 1.676 57.396 56.287 -0.946 0.000 0.942 362 K CB -0.206 31.793 32.500 -0.836 0.000 0.739 362 K HN 0.409 nan 8.250 nan 0.000 0.457 363 T N 0.332 114.709 114.554 -0.295 0.000 3.174 363 T HA 0.221 4.570 4.350 -0.003 0.000 0.269 363 T C 0.752 175.528 174.700 0.126 0.000 1.017 363 T CA -0.534 61.520 62.100 -0.077 0.000 0.899 363 T CB -0.060 68.774 68.868 -0.057 0.000 1.077 363 T HN 0.144 nan 8.240 nan 0.000 0.552 364 F N 2.206 122.111 119.950 -0.076 0.000 2.075 364 F HA 0.019 4.544 4.527 -0.003 0.000 0.297 364 F C -0.500 175.284 175.800 -0.026 0.000 1.113 364 F CA 0.009 57.992 58.000 -0.028 0.000 1.218 364 F CB -1.163 37.846 39.000 0.014 0.000 0.984 364 F HN 0.229 nan 8.300 nan 0.000 0.472 365 P HA 0.000 nan 4.420 nan 0.000 0.216 365 P CA 0.000 63.148 63.100 0.080 0.000 0.800 365 P CB 0.000 31.736 31.700 0.060 0.000 0.726