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_F DATA FIRST_RESID 252 DATA SEQUENCE AAEASKKPRQ KRTATKQYNV TQAFGRRGPE QTQGNFGDQD LIRQGTDYKH DATA SEQUENCE WPQIAQFAPS ASAFFGMSRI GMEVTPSGTW LTYHGAIKLD DKDPQFKDNV DATA SEQUENCE ILLNKHIDAY KT 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 252 A HA 0.000 nan 4.320 nan 0.000 0.244 252 A C 0.000 177.532 177.584 -0.086 0.000 1.274 252 A CA 0.000 52.001 52.037 -0.059 0.000 0.836 252 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 253 A N 0.801 123.581 122.820 -0.066 0.000 3.110 253 A HA 0.489 4.809 4.320 0.000 0.000 0.265 253 A C 0.329 177.853 177.584 -0.099 0.000 1.962 253 A CA 1.879 53.872 52.037 -0.072 0.000 1.493 253 A CB -2.073 16.899 19.000 -0.046 0.000 0.941 253 A HN 1.891 nan 8.150 nan 0.000 0.610 254 E N -0.212 119.887 120.200 -0.168 0.000 2.311 254 E HA 0.632 4.982 4.350 0.000 0.000 0.281 254 E C -0.507 175.868 176.600 -0.374 0.000 0.905 254 E CA -0.177 56.068 56.400 -0.259 0.000 0.778 254 E CB 0.702 30.212 29.700 -0.317 0.000 1.240 254 E HN 1.686 nan 8.360 nan 0.000 0.410 255 A N 0.755 123.396 122.820 -0.298 0.000 2.386 255 A HA 0.656 4.977 4.320 0.000 0.000 0.248 255 A C 0.878 178.224 177.584 -0.396 0.000 1.082 255 A CA 0.497 52.373 52.037 -0.268 0.000 0.789 255 A CB 0.606 19.521 19.000 -0.142 0.000 1.025 255 A HN 0.993 nan 8.150 nan 0.000 0.490 256 S N -0.012 115.525 115.700 -0.271 0.000 2.817 256 S HA 0.101 4.571 4.470 0.000 0.000 0.262 256 S C 1.299 175.854 174.600 -0.075 0.000 1.051 256 S CA -0.231 57.866 58.200 -0.172 0.000 1.185 256 S CB 0.166 63.258 63.200 -0.180 0.000 1.152 256 S HN 0.742 nan 8.310 nan 0.000 0.653 257 K N 1.933 122.281 120.400 -0.086 0.000 2.103 257 K HA -0.014 4.306 4.320 0.000 0.000 0.207 257 K C 0.376 176.960 176.600 -0.027 0.000 1.048 257 K CA 0.923 57.180 56.287 -0.051 0.000 0.930 257 K CB -0.015 32.453 32.500 -0.054 0.000 0.716 257 K HN 0.284 nan 8.250 nan 0.000 0.444 258 K N 1.671 122.059 120.400 -0.021 0.000 2.436 258 K HA 0.042 4.362 4.320 0.000 0.000 0.275 258 K C -2.437 174.174 176.600 0.019 0.000 0.999 258 K CA -1.369 54.921 56.287 0.004 0.000 0.980 258 K CB 0.000 32.511 32.500 0.019 0.000 0.919 258 K HN -0.124 nan 8.250 nan 0.000 0.484 259 P HA -0.035 nan 4.420 nan 0.000 0.269 259 P C 0.584 177.923 177.300 0.064 0.000 1.211 259 P CA 0.009 63.127 63.100 0.031 0.000 0.781 259 P CB 0.545 32.259 31.700 0.023 0.000 0.877 260 R N 1.980 122.528 120.500 0.080 0.000 2.103 260 R HA -0.225 4.115 4.340 0.000 0.000 0.234 260 R C 2.225 178.660 176.300 0.226 0.000 1.132 260 R CA 1.962 58.154 56.100 0.153 0.000 0.925 260 R CB -0.680 29.716 30.300 0.161 0.000 0.842 260 R HN 0.595 nan 8.270 nan 0.000 0.430 261 Q N 0.352 120.227 119.800 0.126 0.000 2.389 261 Q HA -0.220 4.120 4.340 0.000 0.000 0.213 261 Q C 1.077 177.095 176.000 0.029 0.000 0.989 261 Q CA 1.642 57.469 55.803 0.040 0.000 0.891 261 Q CB -0.062 28.649 28.738 -0.044 0.000 0.923 261 Q HN 0.121 nan 8.270 nan 0.000 0.455 262 K N 0.460 120.905 120.400 0.075 0.000 2.334 262 K HA 0.206 4.527 4.320 0.000 0.000 0.195 262 K C 0.285 176.951 176.600 0.110 0.000 1.045 262 K CA -0.009 56.314 56.287 0.060 0.000 1.004 262 K CB 0.384 32.910 32.500 0.042 0.000 0.837 262 K HN 0.087 nan 8.250 nan 0.000 0.510 263 R N 1.299 121.909 120.500 0.184 0.000 2.484 263 R HA 0.039 4.380 4.340 0.000 0.000 0.293 263 R C -0.587 175.833 176.300 0.200 0.000 1.023 263 R CA 0.470 56.667 56.100 0.161 0.000 1.037 263 R CB 0.354 30.652 30.300 -0.003 0.000 0.951 263 R HN 0.041 nan 8.270 nan 0.000 0.418 264 T N 2.076 116.699 114.554 0.116 0.000 2.729 264 T HA 0.360 4.711 4.350 0.000 0.000 0.296 264 T C 0.110 174.808 174.700 -0.004 0.000 0.928 264 T CA -0.768 61.370 62.100 0.063 0.000 1.045 264 T CB 1.473 70.359 68.868 0.030 0.000 0.902 264 T HN 0.591 nan 8.240 nan 0.000 0.500 265 A N 3.945 126.717 122.820 -0.081 0.000 2.320 265 A HA 0.644 4.965 4.320 0.000 0.000 0.287 265 A C 0.987 178.458 177.584 -0.188 0.000 1.181 265 A CA -0.596 51.317 52.037 -0.206 0.000 0.831 265 A CB 0.111 19.024 19.000 -0.145 0.000 1.102 265 A HN 0.933 nan 8.150 nan 0.000 0.513 266 T N 0.268 114.751 114.554 -0.118 0.000 2.586 266 T HA 0.466 4.816 4.350 0.000 0.000 0.224 266 T C 0.738 175.405 174.700 -0.054 0.000 0.878 266 T CA -0.156 61.897 62.100 -0.078 0.000 1.153 266 T CB 0.548 69.408 68.868 -0.013 0.000 1.777 266 T HN 0.458 nan 8.240 nan 0.000 0.522 267 K N 0.301 120.695 120.400 -0.011 0.000 2.391 267 K HA 0.155 4.475 4.320 0.000 0.000 0.197 267 K C 2.144 178.757 176.600 0.021 0.000 1.087 267 K CA 0.154 56.443 56.287 0.004 0.000 1.012 267 K CB 0.282 32.792 32.500 0.016 0.000 0.925 267 K HN 0.695 nan 8.250 nan 0.000 0.547 268 Q N -0.131 119.691 119.800 0.037 0.000 2.403 268 Q HA 0.003 4.343 4.340 0.000 0.000 0.203 268 Q C -0.424 175.651 176.000 0.124 0.000 0.932 268 Q CA 0.400 56.235 55.803 0.053 0.000 0.945 268 Q CB 0.161 28.919 28.738 0.032 0.000 1.045 268 Q HN 0.230 nan 8.270 nan 0.000 0.511 269 Y N 1.125 121.386 120.300 -0.066 0.000 2.412 269 Y HA 0.358 4.908 4.550 0.000 0.000 0.339 269 Y C -1.228 174.606 175.900 -0.111 0.000 1.151 269 Y CA -1.757 56.288 58.100 -0.092 0.000 1.355 269 Y CB 0.094 38.491 38.460 -0.104 0.000 1.120 269 Y HN 0.091 nan 8.280 nan 0.000 0.529 270 N N 1.621 120.197 118.700 -0.206 0.000 2.202 270 N HA 0.004 4.744 4.740 0.000 0.000 0.218 270 N C 1.054 176.366 175.510 -0.330 0.000 1.328 270 N CA 0.499 53.420 53.050 -0.216 0.000 0.884 270 N CB 0.792 39.194 38.487 -0.140 0.000 1.106 270 N HN 0.365 nan 8.380 nan 0.000 0.439 271 V N -0.078 119.734 119.914 -0.172 0.000 2.515 271 V HA -0.200 3.920 4.120 0.000 0.000 0.250 271 V C 2.206 178.255 176.094 -0.075 0.000 1.058 271 V CA 1.631 63.894 62.300 -0.061 0.000 1.064 271 V CB -0.513 31.326 31.823 0.028 0.000 0.675 271 V HN 0.774 nan 8.190 nan 0.000 0.461 272 T N -0.813 113.678 114.554 -0.105 0.000 2.701 272 T HA -0.212 4.139 4.350 0.000 0.000 0.263 272 T C 1.960 176.567 174.700 -0.155 0.000 1.040 272 T CA 1.759 63.809 62.100 -0.083 0.000 1.147 272 T CB -0.090 68.745 68.868 -0.056 0.000 0.865 272 T HN 0.534 nan 8.240 nan 0.000 0.426 273 Q N 0.246 119.908 119.800 -0.231 0.000 2.124 273 Q HA -0.018 4.322 4.340 0.000 0.000 0.202 273 Q C 2.519 178.193 176.000 -0.542 0.000 0.977 273 Q CA 1.492 57.135 55.803 -0.266 0.000 0.850 273 Q CB -0.240 28.379 28.738 -0.198 0.000 0.901 273 Q HN 0.563 nan 8.270 nan 0.000 0.429 274 A N 0.148 122.419 122.820 -0.914 0.000 1.841 274 A HA -0.095 4.226 4.320 0.000 0.000 0.214 274 A C 1.052 177.896 177.584 -1.234 0.000 1.195 274 A CA 1.223 52.405 52.037 -1.425 0.000 0.611 274 A CB -0.190 17.763 19.000 -1.746 0.000 0.835 274 A HN 0.401 nan 8.150 nan 0.000 0.443 275 F N -1.195 118.669 119.950 -0.142 0.000 2.775 275 F HA 0.498 5.025 4.527 0.001 0.000 0.313 275 F C 1.151 176.931 175.800 -0.034 0.000 1.121 275 F CA -0.047 57.916 58.000 -0.061 0.000 1.206 275 F CB 0.078 39.052 39.000 -0.042 0.000 1.052 275 F HN 0.546 nan 8.300 nan 0.000 0.524 276 G N 1.112 109.932 108.800 0.034 0.000 2.725 276 G HA2 -0.183 3.777 3.960 0.000 0.000 0.220 276 G HA3 -0.183 3.777 3.960 0.000 0.000 0.220 276 G C -0.449 174.464 174.900 0.022 0.000 1.357 276 G CA -1.144 43.970 45.100 0.024 0.000 0.866 276 G HN 0.136 nan 8.290 nan 0.000 0.548 277 R N 0.095 120.591 120.500 -0.007 0.000 2.490 277 R HA 0.396 4.736 4.340 0.000 0.000 0.278 277 R C 0.688 176.948 176.300 -0.067 0.000 1.069 277 R CA -0.613 55.464 56.100 -0.039 0.000 1.080 277 R CB 0.638 30.903 30.300 -0.059 0.000 1.030 277 R HN 0.522 nan 8.270 nan 0.000 0.491 278 R N 0.180 120.624 120.500 -0.093 0.000 2.489 278 R HA 0.346 4.686 4.340 0.000 0.000 0.287 278 R C 0.416 176.338 176.300 -0.630 0.000 1.053 278 R CA 0.795 56.784 56.100 -0.186 0.000 1.036 278 R CB 0.727 31.019 30.300 -0.014 0.000 0.966 278 R HN 0.905 nan 8.270 nan 0.000 0.432 279 G N 2.753 111.144 108.800 -0.682 0.000 2.340 279 G HA2 0.157 4.117 3.960 0.000 0.000 0.299 279 G HA3 0.157 4.117 3.960 0.000 0.000 0.299 279 G C -2.421 172.313 174.900 -0.277 0.000 1.291 279 G CA -0.712 43.858 45.100 -0.885 0.000 0.841 279 G HN 0.410 nan 8.290 nan 0.000 0.500 280 P HA 0.046 nan 4.420 nan 0.000 0.218 280 P C 0.684 178.000 177.300 0.027 0.000 1.152 280 P CA 0.738 63.874 63.100 0.061 0.000 0.826 280 P CB 0.383 32.123 31.700 0.065 0.000 0.790 281 E N -0.326 119.869 120.200 -0.008 0.000 2.435 281 E HA -0.076 4.274 4.350 0.000 0.000 0.256 281 E C 1.255 177.852 176.600 -0.006 0.000 1.245 281 E CA -0.158 56.236 56.400 -0.009 0.000 0.989 281 E CB 0.461 30.150 29.700 -0.019 0.000 0.983 281 E HN -0.124 nan 8.360 nan 0.000 0.480 282 Q N -0.240 119.547 119.800 -0.022 0.000 2.187 282 Q HA -0.074 4.266 4.340 0.000 0.000 0.199 282 Q C 1.992 177.978 176.000 -0.024 0.000 0.957 282 Q CA 1.800 57.584 55.803 -0.031 0.000 0.857 282 Q CB -0.403 28.299 28.738 -0.061 0.000 0.929 282 Q HN 0.734 nan 8.270 nan 0.000 0.453 283 T N -2.396 112.147 114.554 -0.017 0.000 3.113 283 T HA 0.019 4.369 4.350 0.000 0.000 0.263 283 T C 0.775 175.507 174.700 0.053 0.000 1.143 283 T CA 0.312 62.425 62.100 0.021 0.000 1.090 283 T CB 0.147 69.037 68.868 0.036 0.000 0.922 283 T HN 0.089 nan 8.240 nan 0.000 0.521 284 Q N 0.565 120.384 119.800 0.032 0.000 2.226 284 Q HA 0.585 4.926 4.340 0.000 0.000 0.256 284 Q C 0.399 176.429 176.000 0.051 0.000 0.962 284 Q CA -0.898 54.925 55.803 0.033 0.000 0.887 284 Q CB 1.632 30.363 28.738 -0.013 0.000 1.282 284 Q HN 0.488 nan 8.270 nan 0.000 0.449 285 G N 1.169 110.008 108.800 0.065 0.000 2.544 285 G HA2 0.047 4.007 3.960 0.000 0.000 0.242 285 G HA3 0.047 4.007 3.960 0.000 0.000 0.242 285 G C 0.261 175.228 174.900 0.112 0.000 1.247 285 G CA -0.312 44.841 45.100 0.089 0.000 0.840 285 G HN 0.827 nan 8.290 nan 0.000 0.578 286 N N -0.032 118.790 118.700 0.202 0.000 2.160 286 N HA 0.112 4.852 4.740 0.000 0.000 0.226 286 N C -0.695 175.034 175.510 0.364 0.000 1.256 286 N CA -0.547 52.699 53.050 0.326 0.000 0.890 286 N CB 0.443 39.116 38.487 0.311 0.000 1.116 286 N HN 0.290 nan 8.380 nan 0.000 0.517 287 F N 1.318 121.349 119.950 0.136 0.000 2.449 287 F HA 0.712 5.239 4.527 0.000 0.000 0.342 287 F C 0.143 175.980 175.800 0.061 0.000 1.127 287 F CA 0.158 58.220 58.000 0.104 0.000 0.975 287 F CB 1.397 40.435 39.000 0.065 0.000 1.146 287 F HN 0.290 nan 8.300 nan 0.000 0.444 288 G N 4.518 113.250 108.800 -0.112 0.000 2.521 288 G HA2 0.269 4.230 3.960 0.000 0.000 0.589 288 G HA3 0.269 4.230 3.960 0.000 0.000 0.589 288 G C -2.063 172.864 174.900 0.045 0.000 1.501 288 G CA -0.815 44.222 45.100 -0.105 0.000 0.887 288 G HN 0.878 nan 8.290 nan 0.000 0.654 289 D N 0.479 120.975 120.400 0.159 0.000 2.340 289 D HA 0.410 5.051 4.640 0.000 0.000 0.251 289 D C 1.596 177.921 176.300 0.043 0.000 1.080 289 D CA -0.525 53.531 54.000 0.093 0.000 0.971 289 D CB 0.772 41.595 40.800 0.038 0.000 1.137 289 D HN 0.529 nan 8.370 nan 0.000 0.475 290 Q N -0.119 119.709 119.800 0.048 0.000 2.182 290 Q HA -0.239 4.101 4.340 0.000 0.000 0.213 290 Q C 0.948 176.981 176.000 0.056 0.000 1.000 290 Q CA 1.948 57.779 55.803 0.046 0.000 0.889 290 Q CB -0.203 28.563 28.738 0.046 0.000 0.932 290 Q HN 0.586 nan 8.270 nan 0.000 0.415 291 D N 0.593 121.049 120.400 0.095 0.000 2.091 291 D HA -0.093 4.547 4.640 0.000 0.000 0.199 291 D C 1.984 178.329 176.300 0.075 0.000 0.980 291 D CA 0.609 54.714 54.000 0.174 0.000 0.831 291 D CB -0.207 40.809 40.800 0.361 0.000 0.987 291 D HN 0.164 nan 8.370 nan 0.000 0.460 292 L N 0.829 121.888 121.223 -0.274 0.000 1.955 292 L HA -0.182 4.158 4.340 0.000 0.000 0.213 292 L C 2.441 179.201 176.870 -0.183 0.000 1.072 292 L CA 1.097 55.581 54.840 -0.594 0.000 0.755 292 L CB -0.238 41.322 42.059 -0.832 0.000 0.888 292 L HN 0.007 nan 8.230 nan 0.000 0.432 293 I N 0.756 121.260 120.570 -0.109 0.000 2.113 293 I HA -0.364 3.806 4.170 0.000 0.000 0.242 293 I C 2.845 178.944 176.117 -0.030 0.000 1.064 293 I CA 2.424 63.698 61.300 -0.043 0.000 1.320 293 I CB -0.749 37.248 38.000 -0.005 0.000 1.028 293 I HN 0.513 nan 8.210 nan 0.000 0.406 294 R N 0.277 120.777 120.500 0.001 0.000 2.120 294 R HA -0.192 4.149 4.340 0.000 0.000 0.234 294 R C 1.901 178.200 176.300 -0.002 0.000 1.123 294 R CA 1.560 57.664 56.100 0.006 0.000 0.975 294 R CB -0.564 29.753 30.300 0.029 0.000 0.866 294 R HN 0.449 nan 8.270 nan 0.000 0.446 295 Q N 0.203 120.013 119.800 0.016 0.000 2.352 295 Q HA 0.155 4.495 4.340 0.000 0.000 0.212 295 Q C 0.956 176.936 176.000 -0.034 0.000 0.888 295 Q CA 0.249 56.074 55.803 0.037 0.000 0.934 295 Q CB 0.832 29.660 28.738 0.151 0.000 1.093 295 Q HN 0.536 nan 8.270 nan 0.000 0.523 296 G N 1.056 109.794 108.800 -0.105 0.000 2.672 296 G HA2 -0.503 3.457 3.960 0.000 0.000 0.356 296 G HA3 -0.503 3.457 3.960 0.000 0.000 0.356 296 G C 0.960 175.625 174.900 -0.391 0.000 1.312 296 G CA 1.670 46.619 45.100 -0.253 0.000 0.980 296 G HN 0.478 nan 8.290 nan 0.000 0.540 297 T N -2.141 112.020 114.554 -0.654 0.000 2.977 297 T HA 0.008 4.358 4.350 0.000 0.000 0.271 297 T C 1.419 175.921 174.700 -0.330 0.000 1.105 297 T CA 2.077 63.529 62.100 -1.081 0.000 1.116 297 T CB -0.122 68.293 68.868 -0.755 0.000 0.878 297 T HN 0.407 nan 8.240 nan 0.000 0.509 298 D N 0.205 120.545 120.400 -0.100 0.000 2.319 298 D HA 0.132 4.773 4.640 0.000 0.000 0.230 298 D C 0.113 176.526 176.300 0.188 0.000 1.094 298 D CA -0.316 53.723 54.000 0.064 0.000 0.856 298 D CB -0.632 40.192 40.800 0.040 0.000 0.915 298 D HN 0.519 nan 8.370 nan 0.000 0.517 299 Y N 2.337 122.702 120.300 0.109 0.000 2.805 299 Y HA -0.156 4.394 4.550 0.001 0.000 0.337 299 Y C 1.723 177.768 175.900 0.241 0.000 1.252 299 Y CA -0.036 58.184 58.100 0.200 0.000 1.515 299 Y CB 0.727 39.344 38.460 0.263 0.000 1.305 299 Y HN -0.205 nan 8.280 nan 0.000 0.600 300 K N 2.591 122.895 120.400 -0.160 0.000 2.107 300 K HA -0.290 4.030 4.320 0.000 0.000 0.211 300 K C 0.565 176.963 176.600 -0.336 0.000 1.049 300 K CA 2.444 58.584 56.287 -0.245 0.000 0.927 300 K CB -0.215 32.128 32.500 -0.262 0.000 0.714 300 K HN 0.904 nan 8.250 nan 0.000 0.452 301 H N -1.649 117.111 119.070 -0.516 0.000 2.519 301 H HA 0.031 4.587 4.556 0.000 0.000 0.289 301 H C 0.754 176.218 175.328 0.227 0.000 1.040 301 H CA -0.162 55.811 56.048 -0.125 0.000 1.165 301 H CB -0.306 29.429 29.762 -0.044 0.000 1.462 301 H HN 0.346 nan 8.280 nan 0.000 0.555 302 W N 2.992 124.443 121.300 0.251 0.000 2.302 302 W HA -0.139 4.522 4.660 0.001 0.000 0.320 302 W C -1.268 175.336 176.519 0.141 0.000 1.241 302 W CA 1.071 58.570 57.345 0.257 0.000 1.264 302 W CB -0.671 28.900 29.460 0.184 0.000 1.154 302 W HN 0.209 nan 8.180 nan 0.000 0.483 303 P HA -0.018 nan 4.420 nan 0.000 0.253 303 P C 0.667 177.847 177.300 -0.200 0.000 1.459 303 P CA 0.937 63.872 63.100 -0.276 0.000 0.908 303 P CB -0.074 31.554 31.700 -0.120 0.000 1.470 304 Q N -0.451 119.287 119.800 -0.103 0.000 2.352 304 Q HA 0.175 4.515 4.340 0.000 0.000 0.212 304 Q C 1.480 177.437 176.000 -0.072 0.000 0.888 304 Q CA 0.174 55.936 55.803 -0.069 0.000 0.934 304 Q CB 0.014 28.800 28.738 0.080 0.000 1.093 304 Q HN 0.180 nan 8.270 nan 0.000 0.523 305 I N 0.090 120.589 120.570 -0.118 0.000 2.628 305 I HA 0.002 4.173 4.170 0.000 0.000 0.255 305 I C 2.282 178.124 176.117 -0.458 0.000 1.119 305 I CA 0.717 61.951 61.300 -0.111 0.000 1.448 305 I CB -0.145 37.857 38.000 0.003 0.000 1.133 305 I HN 0.193 nan 8.210 nan 0.000 0.438 306 A N 1.313 123.605 122.820 -0.880 0.000 1.958 306 A HA -0.309 4.012 4.320 0.000 0.000 0.221 306 A C 2.219 179.476 177.584 -0.545 0.000 1.178 306 A CA 2.144 53.645 52.037 -0.894 0.000 0.642 306 A CB -1.015 17.320 19.000 -1.107 0.000 0.816 306 A HN 0.676 nan 8.150 nan 0.000 0.453 307 Q N -1.823 117.598 119.800 -0.631 0.000 2.585 307 Q HA -0.136 4.204 4.340 0.000 0.000 0.219 307 Q C 0.325 175.907 176.000 -0.696 0.000 0.984 307 Q CA 1.491 56.883 55.803 -0.686 0.000 0.915 307 Q CB -0.447 27.806 28.738 -0.809 0.000 0.967 307 Q HN 0.628 nan 8.270 nan 0.000 0.530 308 F N -0.032 119.835 119.950 -0.138 0.000 2.724 308 F HA 0.500 5.027 4.527 0.000 0.000 0.310 308 F C 0.416 176.152 175.800 -0.106 0.000 1.107 308 F CA -0.815 57.125 58.000 -0.101 0.000 1.218 308 F CB 0.426 39.371 39.000 -0.092 0.000 1.042 308 F HN 0.071 nan 8.300 nan 0.000 0.540 309 A N 2.799 125.595 122.820 -0.040 0.000 2.276 309 A HA 0.638 4.958 4.320 0.000 0.000 0.300 309 A C -1.909 175.666 177.584 -0.015 0.000 1.235 309 A CA -1.178 50.837 52.037 -0.037 0.000 0.867 309 A CB -0.174 18.777 19.000 -0.082 0.000 1.137 309 A HN 0.003 nan 8.150 nan 0.000 0.527 310 P HA 0.290 nan 4.420 nan 0.000 0.274 310 P C 0.112 177.420 177.300 0.014 0.000 1.256 310 P CA -0.297 62.836 63.100 0.054 0.000 0.795 310 P CB 0.682 32.469 31.700 0.144 0.000 1.038 311 S N -0.657 115.063 115.700 0.033 0.000 2.614 311 S HA 0.371 4.842 4.470 0.000 0.000 0.265 311 S C 1.540 176.171 174.600 0.051 0.000 1.303 311 S CA -0.152 58.064 58.200 0.026 0.000 1.000 311 S CB 0.370 63.592 63.200 0.038 0.000 0.935 311 S HN 0.612 nan 8.310 nan 0.000 0.551 312 A N 1.651 124.496 122.820 0.043 0.000 1.909 312 A HA -0.193 4.127 4.320 0.000 0.000 0.221 312 A C 2.487 180.217 177.584 0.244 0.000 1.223 312 A CA 2.625 54.740 52.037 0.131 0.000 0.658 312 A CB -1.783 17.295 19.000 0.130 0.000 0.831 312 A HN 0.916 nan 8.150 nan 0.000 0.462 313 S N -0.975 114.826 115.700 0.169 0.000 2.351 313 S HA -0.087 4.383 4.470 0.000 0.000 0.220 313 S C 2.232 176.931 174.600 0.166 0.000 1.035 313 S CA 1.868 60.168 58.200 0.167 0.000 1.031 313 S CB -0.574 62.686 63.200 0.099 0.000 0.928 313 S HN 0.985 nan 8.310 nan 0.000 0.433 314 A N 0.101 122.994 122.820 0.122 0.000 1.972 314 A HA -0.022 4.299 4.320 0.000 0.000 0.219 314 A C 1.939 179.574 177.584 0.085 0.000 1.169 314 A CA 1.518 53.610 52.037 0.091 0.000 0.635 314 A CB -0.928 18.115 19.000 0.071 0.000 0.810 314 A HN 0.620 nan 8.150 nan 0.000 0.446 315 F N -0.537 119.375 119.950 -0.065 0.000 2.051 315 F HA -0.136 4.391 4.527 0.000 0.000 0.296 315 F C 1.924 177.582 175.800 -0.237 0.000 1.122 315 F CA 1.930 59.810 58.000 -0.201 0.000 1.201 315 F CB -0.434 38.364 39.000 -0.337 0.000 0.978 315 F HN 0.243 nan 8.300 nan 0.000 0.472 316 F N -0.184 119.850 119.950 0.140 0.000 2.502 316 F HA 0.009 4.536 4.527 0.000 0.000 0.298 316 F C 2.457 178.261 175.800 0.006 0.000 1.111 316 F CA 0.736 58.763 58.000 0.045 0.000 1.445 316 F CB -0.880 38.173 39.000 0.089 0.000 1.081 316 F HN 0.069 nan 8.300 nan 0.000 0.558 317 G N 0.564 109.460 108.800 0.160 0.000 2.395 317 G HA2 -0.149 3.811 3.960 0.000 0.000 0.214 317 G HA3 -0.149 3.811 3.960 0.000 0.000 0.214 317 G C 1.553 176.471 174.900 0.030 0.000 1.177 317 G CA 0.901 46.053 45.100 0.087 0.000 0.794 317 G HN 0.362 nan 8.290 nan 0.000 0.532 318 M N -0.345 119.246 119.600 -0.015 0.000 2.657 318 M HA 0.358 4.839 4.480 0.000 0.000 0.262 318 M C 1.201 177.455 176.300 -0.077 0.000 1.213 318 M CA 0.074 55.351 55.300 -0.038 0.000 1.182 318 M CB -0.062 32.517 32.600 -0.035 0.000 1.303 318 M HN -0.092 nan 8.290 nan 0.000 0.501 319 S N 2.073 117.684 115.700 -0.148 0.000 2.589 319 S HA 0.176 4.647 4.470 0.000 0.000 0.256 319 S C 0.283 174.831 174.600 -0.087 0.000 1.383 319 S CA -0.203 57.877 58.200 -0.199 0.000 0.983 319 S CB 0.225 63.184 63.200 -0.402 0.000 0.908 319 S HN 0.328 nan 8.310 nan 0.000 0.572 320 R N 1.040 121.517 120.500 -0.038 0.000 2.215 320 R HA 0.488 4.828 4.340 0.000 0.000 0.336 320 R C -0.867 175.476 176.300 0.071 0.000 0.996 320 R CA -0.171 55.974 56.100 0.075 0.000 0.847 320 R CB -0.179 30.261 30.300 0.234 0.000 1.127 320 R HN 0.465 nan 8.270 nan 0.000 0.465 321 I N 1.126 121.745 120.570 0.081 0.000 2.412 321 I HA 0.565 4.735 4.170 0.000 0.000 0.296 321 I C 0.732 176.925 176.117 0.127 0.000 0.987 321 I CA -0.149 61.227 61.300 0.126 0.000 1.180 321 I CB 2.163 40.277 38.000 0.190 0.000 1.340 321 I HN 0.628 nan 8.210 nan 0.000 0.455 322 G N 4.930 113.813 108.800 0.138 0.000 2.866 322 G HA2 0.749 4.709 3.960 0.000 0.000 0.289 322 G HA3 0.749 4.709 3.960 0.000 0.000 0.289 322 G C -1.739 173.247 174.900 0.144 0.000 1.396 322 G CA -0.643 44.526 45.100 0.115 0.000 0.848 322 G HN 0.382 nan 8.290 nan 0.000 0.515 323 M N 0.614 120.288 119.600 0.123 0.000 2.263 323 M HA 0.466 4.947 4.480 0.000 0.000 0.295 323 M C -1.224 175.156 176.300 0.134 0.000 1.028 323 M CA -0.467 54.922 55.300 0.149 0.000 0.921 323 M CB 2.378 35.054 32.600 0.127 0.000 1.601 323 M HN 0.435 nan 8.290 nan 0.000 0.440 324 E N 3.489 123.797 120.200 0.180 0.000 2.176 324 E HA 0.475 4.826 4.350 0.000 0.000 0.267 324 E C -1.590 175.159 176.600 0.248 0.000 0.893 324 E CA -0.397 56.088 56.400 0.142 0.000 0.761 324 E CB 1.884 31.619 29.700 0.058 0.000 1.133 324 E HN 0.543 nan 8.360 nan 0.000 0.409 325 V N 4.532 124.561 119.914 0.191 0.000 2.217 325 V HA 0.088 4.208 4.120 0.000 0.000 0.264 325 V C 0.938 177.151 176.094 0.199 0.000 1.107 325 V CA -0.405 62.047 62.300 0.254 0.000 0.913 325 V CB 0.635 32.556 31.823 0.164 0.000 1.153 325 V HN 0.721 nan 8.190 nan 0.000 0.469 326 T N 5.682 120.356 114.554 0.199 0.000 2.515 326 T HA -0.061 4.289 4.350 0.000 0.000 0.382 326 T C -0.363 174.390 174.700 0.088 0.000 1.056 326 T CA 0.145 62.245 62.100 0.000 0.000 1.079 326 T CB 0.177 68.790 68.868 -0.425 0.000 1.002 326 T HN 0.549 nan 8.240 nan 0.000 0.548 327 P HA -0.183 nan 4.420 nan 0.000 0.230 327 P C 0.721 178.084 177.300 0.106 0.000 1.150 327 P CA 2.403 65.535 63.100 0.054 0.000 0.933 327 P CB -0.088 31.626 31.700 0.024 0.000 0.785 328 S N -4.185 111.628 115.700 0.188 0.000 3.078 328 S HA 0.562 5.032 4.470 0.000 0.000 0.248 328 S C 0.233 174.952 174.600 0.199 0.000 0.857 328 S CA -0.072 58.229 58.200 0.168 0.000 1.139 328 S CB 0.442 63.724 63.200 0.136 0.000 1.186 328 S HN 0.521 nan 8.310 nan 0.000 0.567 329 G N 0.232 109.213 108.800 0.302 0.000 2.321 329 G HA2 0.515 4.475 3.960 0.000 0.000 0.296 329 G HA3 0.515 4.475 3.960 0.000 0.000 0.296 329 G C -1.742 173.335 174.900 0.294 0.000 1.287 329 G CA -0.370 44.819 45.100 0.148 0.000 0.846 329 G HN 0.210 nan 8.290 nan 0.000 0.508 330 T N 0.779 115.272 114.554 -0.102 0.000 2.881 330 T HA 0.596 4.947 4.350 0.000 0.000 0.290 330 T C -1.477 173.181 174.700 -0.070 0.000 1.000 330 T CA -0.230 61.932 62.100 0.103 0.000 0.978 330 T CB 1.290 70.179 68.868 0.035 0.000 0.997 330 T HN 0.391 nan 8.240 nan 0.000 0.443 331 W N 4.017 125.355 121.300 0.064 0.000 2.619 331 W HA 0.407 5.067 4.660 0.000 0.000 0.327 331 W C -0.391 176.194 176.519 0.109 0.000 1.027 331 W CA -0.929 56.466 57.345 0.084 0.000 1.233 331 W CB 1.444 30.944 29.460 0.067 0.000 1.370 331 W HN 0.435 nan 8.180 nan 0.000 0.453 332 L N 5.160 126.542 121.223 0.264 0.000 2.433 332 L HA 0.238 4.578 4.340 0.000 0.000 0.275 332 L C 0.023 177.111 176.870 0.363 0.000 1.128 332 L CA 0.932 55.944 54.840 0.287 0.000 0.875 332 L CB 0.473 42.697 42.059 0.276 0.000 1.171 332 L HN 0.230 nan 8.230 nan 0.000 0.463 333 T N 5.201 119.930 114.554 0.292 0.000 2.837 333 T HA 0.472 4.822 4.350 0.000 0.000 0.285 333 T C -0.839 174.003 174.700 0.237 0.000 0.984 333 T CA -0.148 62.084 62.100 0.221 0.000 1.049 333 T CB 0.850 69.786 68.868 0.113 0.000 0.947 333 T HN 0.565 nan 8.240 nan 0.000 0.472 334 Y N 0.664 121.004 120.300 0.066 0.000 2.433 334 Y HA 0.738 5.288 4.550 0.000 0.000 0.337 334 Y C -0.761 175.148 175.900 0.014 0.000 1.026 334 Y CA -1.385 56.691 58.100 -0.039 0.000 1.037 334 Y CB 1.141 39.490 38.460 -0.185 0.000 1.245 334 Y HN 0.896 nan 8.280 nan 0.000 0.443 335 H N 1.842 120.868 119.070 -0.073 0.000 2.895 335 H HA 0.935 5.492 4.556 0.000 0.000 0.373 335 H C -0.724 174.560 175.328 -0.073 0.000 1.174 335 H CA -0.293 55.699 56.048 -0.093 0.000 1.144 335 H CB 2.296 32.000 29.762 -0.098 0.000 1.793 335 H HN 1.272 nan 8.280 nan 0.000 0.551 336 G N 0.405 108.805 108.800 -0.666 0.000 2.342 336 G HA2 0.597 4.557 3.960 0.000 0.000 0.297 336 G HA3 0.597 4.557 3.960 0.000 0.000 0.297 336 G C -1.899 172.785 174.900 -0.359 0.000 1.313 336 G CA -0.361 44.386 45.100 -0.589 0.000 0.830 336 G HN 1.066 nan 8.290 nan 0.000 0.506 337 A N -0.540 122.141 122.820 -0.232 0.000 2.488 337 A HA 0.826 5.146 4.320 0.000 0.000 0.298 337 A C -1.206 176.327 177.584 -0.085 0.000 1.044 337 A CA -0.494 51.465 52.037 -0.131 0.000 0.693 337 A CB 1.270 20.207 19.000 -0.105 0.000 1.272 337 A HN 0.928 nan 8.150 nan 0.000 0.402 338 I N 1.936 122.468 120.570 -0.063 0.000 2.447 338 I HA 0.336 4.506 4.170 0.000 0.000 0.287 338 I C 0.045 176.134 176.117 -0.046 0.000 1.023 338 I CA -0.487 60.791 61.300 -0.037 0.000 1.083 338 I CB 2.015 40.006 38.000 -0.016 0.000 1.245 338 I HN 0.701 nan 8.210 nan 0.000 0.434 339 K N 5.872 126.263 120.400 -0.015 0.000 2.218 339 K HA 0.477 4.798 4.320 0.000 0.000 0.276 339 K C -1.135 175.472 176.600 0.011 0.000 1.022 339 K CA -0.586 55.698 56.287 -0.005 0.000 0.946 339 K CB 0.956 33.463 32.500 0.012 0.000 1.000 339 K HN 0.402 nan 8.250 nan 0.000 0.468 340 L N 3.772 125.006 121.223 0.018 0.000 2.275 340 L HA 0.108 4.449 4.340 0.000 0.000 0.288 340 L C 0.129 177.111 176.870 0.188 0.000 1.046 340 L CA -0.012 54.878 54.840 0.082 0.000 0.805 340 L CB 1.240 43.309 42.059 0.018 0.000 1.193 340 L HN 0.656 nan 8.230 nan 0.000 0.426 341 D N 2.823 123.332 120.400 0.181 0.000 2.426 341 D HA -0.090 4.550 4.640 0.000 0.000 0.261 341 D C 0.140 176.468 176.300 0.047 0.000 1.245 341 D CA 0.043 54.109 54.000 0.110 0.000 0.917 341 D CB 0.871 41.734 40.800 0.104 0.000 1.123 341 D HN 0.553 nan 8.370 nan 0.000 0.508 342 D N 2.727 123.020 120.400 -0.178 0.000 2.336 342 D HA -0.048 4.593 4.640 0.000 0.000 0.229 342 D C 0.524 176.554 176.300 -0.449 0.000 1.061 342 D CA 0.229 53.835 54.000 -0.657 0.000 0.875 342 D CB -0.013 40.482 40.800 -0.508 0.000 0.904 342 D HN 0.372 nan 8.370 nan 0.000 0.525 343 K N -0.123 120.154 120.400 -0.206 0.000 2.455 343 K HA 0.138 4.459 4.320 0.000 0.000 0.206 343 K C -0.463 176.104 176.600 -0.055 0.000 1.027 343 K CA -0.348 55.867 56.287 -0.120 0.000 1.113 343 K CB 0.719 33.177 32.500 -0.071 0.000 0.850 343 K HN 0.032 nan 8.250 nan 0.000 0.503 344 D N 0.707 121.091 120.400 -0.027 0.000 2.256 344 D HA 0.142 4.782 4.640 0.000 0.000 0.246 344 D C -1.477 174.889 176.300 0.110 0.000 1.042 344 D CA -2.343 51.698 54.000 0.067 0.000 0.841 344 D CB 1.674 42.558 40.800 0.140 0.000 1.223 344 D HN -0.201 nan 8.370 nan 0.000 0.470 345 P HA -0.177 nan 4.420 nan 0.000 0.214 345 P C 1.291 178.679 177.300 0.146 0.000 1.162 345 P CA 0.987 64.147 63.100 0.099 0.000 0.874 345 P CB 0.199 31.936 31.700 0.062 0.000 0.784 346 Q N -1.627 118.254 119.800 0.135 0.000 2.242 346 Q HA -0.221 4.119 4.340 0.000 0.000 0.211 346 Q C 1.545 177.650 176.000 0.174 0.000 0.992 346 Q CA 0.776 56.661 55.803 0.136 0.000 0.889 346 Q CB -0.600 28.211 28.738 0.121 0.000 0.913 346 Q HN 0.019 nan 8.270 nan 0.000 0.422 347 F N 0.769 120.758 119.950 0.065 0.000 3.008 347 F HA -0.519 4.009 4.527 0.001 0.000 0.315 347 F C 1.866 177.694 175.800 0.047 0.000 1.477 347 F CA 2.582 60.615 58.000 0.056 0.000 1.325 347 F CB -0.652 38.368 39.000 0.034 0.000 0.788 347 F HN 0.044 nan 8.300 nan 0.000 0.672 348 K N -0.755 119.551 120.400 -0.156 0.000 2.528 348 K HA -0.395 3.925 4.320 0.000 0.000 0.204 348 K C 1.660 178.165 176.600 -0.159 0.000 0.852 348 K CA 2.349 58.550 56.287 -0.144 0.000 0.955 348 K CB -0.986 31.554 32.500 0.067 0.000 1.245 348 K HN 0.580 nan 8.250 nan 0.000 0.546 349 D N -0.039 120.330 120.400 -0.051 0.000 2.351 349 D HA -0.070 4.570 4.640 0.000 0.000 0.216 349 D C 1.350 177.643 176.300 -0.011 0.000 0.968 349 D CA 0.594 54.586 54.000 -0.014 0.000 0.899 349 D CB -0.088 40.737 40.800 0.041 0.000 0.907 349 D HN 0.269 nan 8.370 nan 0.000 0.514 350 N N -0.175 118.486 118.700 -0.065 0.000 2.124 350 N HA -0.106 4.635 4.740 0.000 0.000 0.188 350 N C 2.197 177.634 175.510 -0.121 0.000 1.045 350 N CA 0.592 53.620 53.050 -0.036 0.000 0.846 350 N CB -0.729 37.729 38.487 -0.048 0.000 1.020 350 N HN 0.044 nan 8.380 nan 0.000 0.432 351 V N 2.039 121.788 119.914 -0.275 0.000 2.277 351 V HA -0.251 3.869 4.120 0.000 0.000 0.255 351 V C 2.377 178.397 176.094 -0.124 0.000 1.074 351 V CA 1.585 63.749 62.300 -0.226 0.000 1.058 351 V CB -0.493 31.154 31.823 -0.293 0.000 0.656 351 V HN 0.203 nan 8.190 nan 0.000 0.449 352 I N -0.863 119.643 120.570 -0.106 0.000 2.286 352 I HA -0.132 4.038 4.170 0.000 0.000 0.245 352 I C 1.997 178.071 176.117 -0.071 0.000 1.104 352 I CA 1.404 62.657 61.300 -0.078 0.000 1.397 352 I CB -0.272 37.692 38.000 -0.060 0.000 1.072 352 I HN 0.300 nan 8.210 nan 0.000 0.417 353 L N -0.481 120.722 121.223 -0.032 0.000 2.291 353 L HA -0.055 4.286 4.340 0.000 0.000 0.214 353 L C 1.901 178.797 176.870 0.042 0.000 1.120 353 L CA 1.650 56.486 54.840 -0.007 0.000 0.799 353 L CB -0.410 41.700 42.059 0.084 0.000 0.925 353 L HN 0.167 nan 8.230 nan 0.000 0.446 354 L N -0.957 120.305 121.223 0.066 0.000 2.200 354 L HA 0.006 4.346 4.340 0.000 0.000 0.200 354 L C 2.029 178.909 176.870 0.016 0.000 1.072 354 L CA 1.189 56.125 54.840 0.160 0.000 0.787 354 L CB -1.143 41.012 42.059 0.159 0.000 0.957 354 L HN 0.316 nan 8.230 nan 0.000 0.459 355 N N 0.095 118.770 118.700 -0.041 0.000 2.348 355 N HA -0.216 4.525 4.740 0.000 0.000 0.185 355 N C 1.688 177.101 175.510 -0.162 0.000 1.019 355 N CA 0.921 53.920 53.050 -0.085 0.000 0.880 355 N CB 0.061 38.501 38.487 -0.079 0.000 0.965 355 N HN 0.207 nan 8.380 nan 0.000 0.437 356 K N -0.133 120.140 120.400 -0.212 0.000 2.009 356 K HA -0.167 4.153 4.320 0.000 0.000 0.210 356 K C 1.563 177.872 176.600 -0.485 0.000 1.049 356 K CA 1.312 57.391 56.287 -0.346 0.000 0.929 356 K CB 0.043 32.290 32.500 -0.422 0.000 0.714 356 K HN 0.363 nan 8.250 nan 0.000 0.440 357 H N -0.051 118.761 119.070 -0.430 0.000 2.329 357 H HA 0.095 4.652 4.556 0.000 0.000 0.306 357 H C 0.485 175.335 175.328 -0.797 0.000 1.062 357 H CA 0.466 56.034 56.048 -0.800 0.000 1.364 357 H CB -0.218 28.627 29.762 -1.528 0.000 1.409 357 H HN 0.073 nan 8.280 nan 0.000 0.519 358 I N 3.505 123.760 120.570 -0.525 0.000 3.136 358 I HA -0.240 3.930 4.170 0.000 0.000 0.298 358 I C 0.281 176.311 176.117 -0.146 0.000 1.232 358 I CA 0.877 62.109 61.300 -0.114 0.000 1.379 358 I CB -0.062 37.972 38.000 0.057 0.000 1.411 358 I HN 0.364 nan 8.210 nan 0.000 0.532 359 D N 3.550 123.877 120.400 -0.122 0.000 3.028 359 D HA -0.250 4.391 4.640 0.000 0.000 0.207 359 D C 1.481 177.459 176.300 -0.536 0.000 1.100 359 D CA 1.032 54.799 54.000 -0.388 0.000 0.995 359 D CB -0.723 39.876 40.800 -0.336 0.000 1.108 359 D HN 0.748 nan 8.370 nan 0.000 0.421 360 A N 0.797 123.451 122.820 -0.278 0.000 1.903 360 A HA -0.233 4.088 4.320 0.000 0.000 0.219 360 A C 1.725 179.210 177.584 -0.164 0.000 1.191 360 A CA 1.999 53.910 52.037 -0.210 0.000 0.638 360 A CB -1.395 17.522 19.000 -0.139 0.000 0.823 360 A HN 0.572 nan 8.150 nan 0.000 0.451 361 Y N 0.174 120.449 120.300 -0.040 0.000 2.996 361 Y HA -0.042 4.509 4.550 0.001 0.000 0.340 361 Y C 1.063 176.950 175.900 -0.022 0.000 1.187 361 Y CA 0.510 58.597 58.100 -0.022 0.000 1.360 361 Y CB -1.173 37.282 38.460 -0.008 0.000 1.209 361 Y HN 0.296 nan 8.280 nan 0.000 0.507 362 K N 0.429 120.681 120.400 -0.246 0.000 2.849 362 K HA 0.607 4.928 4.320 0.000 0.000 0.175 362 K C 0.731 177.276 176.600 -0.092 0.000 1.113 362 K CA 0.878 57.013 56.287 -0.253 0.000 1.286 362 K CB -0.257 32.089 32.500 -0.257 0.000 1.776 362 K HN 0.483 nan 8.250 nan 0.000 0.472 363 T N 0.000 114.506 114.554 -0.080 0.000 3.816 363 T HA 0.000 4.350 4.350 0.000 0.000 0.228 363 T CA 0.000 nan 62.100 nan 0.000 1.349 363 T CB 0.000 nan 68.868 nan 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658