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 2ja4_1_A DATA FIRST_RESID 269 DATA SEQUENCE AFQPKVQSRL VGGSSIcEGT VEVRQGAQWA ALcDSSSARS SLRWEEVcRE DATA SEQUENCE QQcGSVNSYR VLDAGDPTSR GLFcPHQKLS QcHELWERNS YcKKVFVTcQ DATA SEQUENCE D 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 269 A HA 0.000 nan 4.320 nan 0.000 0.244 269 A C 0.000 177.462 177.584 -0.203 0.000 1.274 269 A CA 0.000 51.809 52.037 -0.380 0.000 0.836 269 A CB 0.000 18.705 19.000 -0.492 0.000 0.831 270 F N 0.097 119.993 119.950 -0.090 0.000 2.914 270 F HA -0.213 4.315 4.527 0.001 0.000 0.304 270 F C 0.544 176.272 175.800 -0.119 0.000 0.712 270 F CA 0.958 58.910 58.000 -0.080 0.000 1.211 270 F CB -2.382 36.582 39.000 -0.060 0.000 1.515 270 F HN 0.545 nan 8.300 nan 0.000 0.350 271 Q N 1.161 120.900 119.800 -0.101 0.000 2.421 271 Q HA 0.342 4.683 4.340 0.002 0.000 0.255 271 Q C -1.826 174.141 176.000 -0.056 0.000 1.013 271 Q CA -1.590 54.085 55.803 -0.214 0.000 0.895 271 Q CB 0.062 28.424 28.738 -0.627 0.000 1.271 271 Q HN -0.012 nan 8.270 nan 0.000 0.460 272 P HA -0.050 nan 4.420 nan 0.000 0.269 272 P C -0.885 176.519 177.300 0.173 0.000 1.211 272 P CA 0.168 63.310 63.100 0.070 0.000 0.781 272 P CB 0.546 32.262 31.700 0.026 0.000 0.877 273 K N 1.143 121.595 120.400 0.088 0.000 2.244 273 K HA 0.358 4.679 4.320 0.002 0.000 0.260 273 K C -0.960 175.642 176.600 0.003 0.000 0.951 273 K CA -0.903 55.426 56.287 0.071 0.000 0.826 273 K CB 1.166 33.696 32.500 0.050 0.000 1.108 273 K HN 0.094 nan 8.250 nan 0.000 0.433 274 V N 4.408 124.302 119.914 -0.033 0.000 2.485 274 V HA 0.011 4.132 4.120 0.002 0.000 0.287 274 V C 0.648 176.724 176.094 -0.029 0.000 1.022 274 V CA 0.016 62.282 62.300 -0.056 0.000 1.067 274 V CB 0.375 32.160 31.823 -0.064 0.000 0.967 274 V HN 0.582 nan 8.190 nan 0.000 0.479 275 Q N 2.860 122.626 119.800 -0.057 0.000 2.221 275 Q HA 0.636 4.977 4.340 0.002 0.000 0.242 275 Q C -0.072 176.023 176.000 0.158 0.000 0.940 275 Q CA -0.367 55.455 55.803 0.031 0.000 0.896 275 Q CB 1.841 30.567 28.738 -0.020 0.000 1.226 275 Q HN 0.939 nan 8.270 nan 0.000 0.463 276 S N 0.935 116.817 115.700 0.302 0.000 2.595 276 S HA 0.866 5.337 4.470 0.002 0.000 0.281 276 S C -1.019 173.761 174.600 0.301 0.000 1.117 276 S CA -1.037 57.376 58.200 0.355 0.000 0.873 276 S CB 2.352 65.669 63.200 0.195 0.000 1.108 276 S HN 0.790 nan 8.310 nan 0.000 0.477 277 R N 0.504 121.090 120.500 0.142 0.000 2.733 277 R HA 0.665 5.006 4.340 0.002 0.000 0.272 277 R C -2.073 174.163 176.300 -0.108 0.000 1.029 277 R CA -1.198 54.843 56.100 -0.099 0.000 0.888 277 R CB 0.697 30.722 30.300 -0.458 0.000 1.251 277 R HN 0.610 nan 8.270 nan 0.000 0.464 278 L N 2.281 123.416 121.223 -0.147 0.000 2.356 278 L HA 0.616 4.956 4.340 0.002 0.000 0.277 278 L C -0.361 176.411 176.870 -0.163 0.000 0.996 278 L CA -1.167 53.580 54.840 -0.155 0.000 0.822 278 L CB 1.989 43.949 42.059 -0.165 0.000 1.256 278 L HN 0.606 nan 8.230 nan 0.000 0.413 279 V N -0.761 119.070 119.914 -0.139 0.000 2.864 279 V HA 0.911 5.032 4.120 0.002 0.000 0.314 279 V C 0.691 176.755 176.094 -0.050 0.000 1.073 279 V CA 0.155 62.390 62.300 -0.108 0.000 0.956 279 V CB 1.488 33.247 31.823 -0.106 0.000 1.023 279 V HN 0.938 nan 8.190 nan 0.000 0.435 280 G N 1.417 110.203 108.800 -0.025 0.000 2.155 280 G HA2 -0.096 3.865 3.960 0.002 0.000 0.257 280 G HA3 -0.096 3.865 3.960 0.002 0.000 0.257 280 G C 0.701 175.645 174.900 0.074 0.000 0.983 280 G CA 0.326 45.443 45.100 0.029 0.000 0.676 280 G HN 2.010 nan 8.290 nan 0.000 0.528 281 G N -0.056 108.761 108.800 0.029 0.000 2.614 281 G HA2 0.496 4.457 3.960 0.002 0.000 0.239 281 G HA3 0.496 4.457 3.960 0.002 0.000 0.239 281 G C 1.226 176.169 174.900 0.072 0.000 1.240 281 G CA 0.899 46.039 45.100 0.067 0.000 0.842 281 G HN 1.451 nan 8.290 nan 0.000 0.584 282 S N -1.071 114.689 115.700 0.100 0.000 2.603 282 S HA 0.168 4.639 4.470 0.002 0.000 0.229 282 S C 1.027 175.647 174.600 0.034 0.000 0.972 282 S CA 0.627 58.861 58.200 0.056 0.000 0.935 282 S CB -0.470 62.764 63.200 0.055 0.000 0.769 282 S HN 1.358 nan 8.310 nan 0.000 0.536 283 S N 0.404 116.119 115.700 0.025 0.000 2.688 283 S HA 0.528 4.999 4.470 0.002 0.000 0.275 283 S C 0.598 175.187 174.600 -0.018 0.000 1.175 283 S CA -0.436 57.766 58.200 0.004 0.000 0.818 283 S CB 0.549 63.754 63.200 0.008 0.000 1.157 283 S HN 0.367 nan 8.310 nan 0.000 0.482 284 I N -1.095 119.461 120.570 -0.024 0.000 3.111 284 I HA 0.209 4.380 4.170 0.002 0.000 0.272 284 I C 0.916 177.003 176.117 -0.050 0.000 1.268 284 I CA 0.656 61.932 61.300 -0.041 0.000 1.467 284 I CB -1.636 36.342 38.000 -0.037 0.000 1.087 284 I HN 0.592 nan 8.210 nan 0.000 0.467 285 c N 2.431 121.008 118.600 -0.039 0.000 2.614 285 c HA 0.335 4.906 4.570 0.002 0.000 0.299 285 c C 0.813 174.860 174.090 -0.071 0.000 1.293 285 c CA -0.237 56.068 56.329 -0.041 0.000 1.713 285 c CB -1.961 40.540 42.510 -0.015 0.000 1.890 285 c HN 0.671 nan 8.230 nan 0.000 0.602 286 E N -0.679 119.453 120.200 -0.114 0.000 2.413 286 E HA 0.710 5.061 4.350 0.002 0.000 0.277 286 E C -0.331 176.037 176.600 -0.387 0.000 0.958 286 E CA -0.429 55.824 56.400 -0.244 0.000 0.779 286 E CB 1.738 31.371 29.700 -0.112 0.000 1.278 286 E HN 0.127 nan 8.360 nan 0.000 0.456 287 G N 0.298 108.568 108.800 -0.883 0.000 2.369 287 G HA2 0.223 4.183 3.960 0.002 0.000 0.293 287 G HA3 0.223 4.183 3.960 0.002 0.000 0.293 287 G C -1.131 173.356 174.900 -0.688 0.000 1.301 287 G CA -0.536 44.146 45.100 -0.697 0.000 0.913 287 G HN 0.521 nan 8.290 nan 0.000 0.540 288 T N 0.413 114.822 114.554 -0.241 0.000 2.856 288 T HA 0.502 4.853 4.350 0.002 0.000 0.292 288 T C 0.563 175.202 174.700 -0.102 0.000 0.980 288 T CA -0.217 61.825 62.100 -0.097 0.000 1.091 288 T CB 1.494 70.391 68.868 0.050 0.000 0.936 288 T HN 0.679 nan 8.240 nan 0.000 0.503 289 V N 4.378 124.242 119.914 -0.084 0.000 2.488 289 V HA 0.242 4.363 4.120 0.002 0.000 0.277 289 V C 0.508 176.643 176.094 0.067 0.000 1.046 289 V CA -0.083 62.208 62.300 -0.014 0.000 0.986 289 V CB 0.725 32.568 31.823 0.032 0.000 0.989 289 V HN 0.828 nan 8.190 nan 0.000 0.475 290 E N 2.715 122.976 120.200 0.103 0.000 2.277 290 E HA 0.758 5.109 4.350 0.002 0.000 0.266 290 E C -1.159 175.679 176.600 0.396 0.000 0.901 290 E CA -0.676 55.857 56.400 0.222 0.000 0.782 290 E CB 2.631 32.443 29.700 0.187 0.000 1.228 290 E HN 0.570 nan 8.360 nan 0.000 0.424 291 V N -0.986 119.174 119.914 0.410 0.000 3.102 291 V HA 0.767 4.888 4.120 0.002 0.000 0.312 291 V C -0.670 175.454 176.094 0.051 0.000 1.135 291 V CA -1.026 61.450 62.300 0.293 0.000 1.022 291 V CB 2.182 34.090 31.823 0.142 0.000 1.056 291 V HN 0.744 nan 8.190 nan 0.000 0.436 292 R N 1.857 122.146 120.500 -0.352 0.000 2.668 292 R HA 0.533 4.874 4.340 0.002 0.000 0.272 292 R C -1.988 174.085 176.300 -0.378 0.000 1.019 292 R CA -0.481 55.267 56.100 -0.586 0.000 0.894 292 R CB 2.341 31.748 30.300 -1.489 0.000 1.228 292 R HN 0.887 nan 8.270 nan 0.000 0.460 293 Q N 2.269 121.905 119.800 -0.273 0.000 3.255 293 Q HA 0.264 4.605 4.340 0.002 0.000 0.231 293 Q C -0.004 175.890 176.000 -0.177 0.000 0.935 293 Q CA 0.695 56.380 55.803 -0.196 0.000 0.714 293 Q CB 0.936 29.593 28.738 -0.134 0.000 1.345 293 Q HN 1.067 nan 8.270 nan 0.000 0.463 294 G N 1.402 110.087 108.800 -0.190 0.000 2.241 294 G HA2 -0.129 3.832 3.960 0.002 0.000 0.244 294 G HA3 -0.129 3.832 3.960 0.002 0.000 0.244 294 G C 0.251 175.067 174.900 -0.139 0.000 0.998 294 G CA 0.208 45.222 45.100 -0.144 0.000 0.621 294 G HN 1.531 nan 8.290 nan 0.000 0.519 295 A N -1.836 120.886 122.820 -0.164 0.000 2.480 295 A HA 0.729 5.050 4.320 0.002 0.000 0.279 295 A C 0.164 177.641 177.584 -0.179 0.000 1.013 295 A CA 1.304 53.201 52.037 -0.234 0.000 0.544 295 A CB -0.686 18.187 19.000 -0.212 0.000 1.576 295 A HN 2.463 nan 8.150 nan 0.000 0.719 296 Q N -1.092 118.610 119.800 -0.164 0.000 2.344 296 Q HA -0.120 4.221 4.340 0.002 0.000 0.269 296 Q C -1.551 174.380 176.000 -0.115 0.000 1.142 296 Q CA 0.788 56.548 55.803 -0.071 0.000 0.604 296 Q CB -1.271 27.446 28.738 -0.034 0.000 0.724 296 Q HN 1.065 nan 8.270 nan 0.000 0.319 297 W N 2.783 124.090 121.300 0.012 0.000 2.216 297 W HA 0.575 5.235 4.660 0.001 0.000 0.326 297 W C 0.810 177.344 176.519 0.024 0.000 1.319 297 W CA 0.784 58.140 57.345 0.018 0.000 1.213 297 W CB 1.157 30.626 29.460 0.015 0.000 1.171 297 W HN 0.772 nan 8.180 nan 0.000 0.557 298 A N 1.879 124.876 122.820 0.295 0.000 2.602 298 A HA 0.841 5.162 4.320 0.002 0.000 0.290 298 A C -0.946 176.754 177.584 0.193 0.000 1.114 298 A CA -0.848 51.306 52.037 0.196 0.000 0.683 298 A CB 0.456 19.536 19.000 0.134 0.000 1.281 298 A HN 0.849 nan 8.150 nan 0.000 0.416 299 A N -0.020 122.888 122.820 0.146 0.000 2.498 299 A HA 0.479 4.800 4.320 0.002 0.000 0.239 299 A C 0.021 177.699 177.584 0.155 0.000 1.068 299 A CA -0.037 52.080 52.037 0.134 0.000 0.766 299 A CB -0.199 18.863 19.000 0.104 0.000 1.003 299 A HN 1.785 nan 8.150 nan 0.000 0.497 300 L N 3.119 124.440 121.223 0.163 0.000 2.319 300 L HA 0.370 4.710 4.340 0.002 0.000 0.280 300 L C -0.218 176.773 176.870 0.200 0.000 1.099 300 L CA -0.082 54.872 54.840 0.189 0.000 0.828 300 L CB 0.214 42.400 42.059 0.212 0.000 1.150 300 L HN 0.655 nan 8.230 nan 0.000 0.442 301 c N 4.526 123.273 118.600 0.245 0.000 2.435 301 c HA 0.378 4.949 4.570 0.002 0.000 0.375 301 c C 0.143 174.439 174.090 0.343 0.000 1.281 301 c CA -0.835 55.659 56.329 0.276 0.000 1.963 301 c CB -0.084 42.610 42.510 0.307 0.000 2.490 301 c HN 0.744 nan 8.230 nan 0.000 0.557 302 D N 1.443 122.027 120.400 0.306 0.000 2.391 302 D HA 0.262 4.903 4.640 0.002 0.000 0.245 302 D C 0.313 176.793 176.300 0.301 0.000 1.069 302 D CA -0.082 54.120 54.000 0.336 0.000 0.831 302 D CB 1.734 42.774 40.800 0.401 0.000 1.204 302 D HN 0.652 nan 8.370 nan 0.000 0.503 303 S N 1.291 117.190 115.700 0.332 0.000 2.663 303 S HA 0.090 4.561 4.470 0.002 0.000 0.243 303 S C 0.577 175.281 174.600 0.174 0.000 1.009 303 S CA -0.470 57.870 58.200 0.232 0.000 0.988 303 S CB -0.222 63.095 63.200 0.196 0.000 0.896 303 S HN 0.385 nan 8.310 nan 0.000 0.502 304 S N 1.774 117.579 115.700 0.174 0.000 2.563 304 S HA 0.218 4.689 4.470 0.002 0.000 0.284 304 S C 1.130 175.798 174.600 0.114 0.000 1.331 304 S CA 0.097 58.372 58.200 0.125 0.000 1.047 304 S CB 0.915 64.185 63.200 0.117 0.000 0.859 304 S HN 0.552 nan 8.310 nan 0.000 0.514 305 S N 2.607 118.356 115.700 0.082 0.000 2.452 305 S HA 0.387 4.858 4.470 0.002 0.000 0.225 305 S C 0.960 175.607 174.600 0.078 0.000 1.057 305 S CA 0.072 58.314 58.200 0.070 0.000 0.949 305 S CB -0.785 62.441 63.200 0.043 0.000 0.836 305 S HN 1.251 nan 8.310 nan 0.000 0.518 306 A N 3.159 126.024 122.820 0.074 0.000 2.388 306 A HA 0.518 4.839 4.320 0.002 0.000 0.257 306 A C 0.509 178.173 177.584 0.135 0.000 1.095 306 A CA -0.770 51.320 52.037 0.088 0.000 0.791 306 A CB 0.060 19.100 19.000 0.067 0.000 1.029 306 A HN 0.636 nan 8.150 nan 0.000 0.489 307 R N 1.372 121.978 120.500 0.177 0.000 2.265 307 R HA 0.562 4.903 4.340 0.002 0.000 0.314 307 R C -0.402 176.078 176.300 0.299 0.000 1.053 307 R CA 0.057 56.337 56.100 0.299 0.000 0.931 307 R CB 0.957 31.472 30.300 0.359 0.000 1.024 307 R HN 0.498 nan 8.270 nan 0.000 0.457 308 S N 1.307 117.163 115.700 0.260 0.000 2.542 308 S HA 0.212 4.683 4.470 0.002 0.000 0.293 308 S C 0.517 175.103 174.600 -0.024 0.000 1.089 308 S CA -0.506 57.767 58.200 0.122 0.000 0.961 308 S CB 1.806 64.995 63.200 -0.017 0.000 1.062 308 S HN 0.763 nan 8.310 nan 0.000 0.483 309 S N 3.977 119.681 115.700 0.006 0.000 2.556 309 S HA 0.082 4.553 4.470 0.002 0.000 0.216 309 S C 1.591 176.034 174.600 -0.261 0.000 0.970 309 S CA -0.033 58.109 58.200 -0.096 0.000 0.912 309 S CB -0.302 63.036 63.200 0.230 0.000 0.790 309 S HN 0.617 nan 8.310 nan 0.000 0.504 310 L N 2.266 123.313 121.223 -0.293 0.000 2.013 310 L HA 0.002 4.342 4.340 0.002 0.000 0.212 310 L C 2.753 179.358 176.870 -0.442 0.000 1.073 310 L CA 1.809 56.473 54.840 -0.292 0.000 0.753 310 L CB -0.440 41.474 42.059 -0.243 0.000 0.890 310 L HN 0.274 nan 8.230 nan 0.000 0.432 311 R N -1.652 118.353 120.500 -0.824 0.000 2.075 311 R HA -0.177 4.163 4.340 0.002 0.000 0.232 311 R C 2.096 177.988 176.300 -0.681 0.000 1.126 311 R CA 2.136 57.663 56.100 -0.956 0.000 0.963 311 R CB -0.494 28.800 30.300 -1.675 0.000 0.858 311 R HN 0.520 nan 8.270 nan 0.000 0.435 312 W N 0.203 121.388 121.300 -0.192 0.000 2.518 312 W HA -0.043 4.617 4.660 0.001 0.000 0.273 312 W C 2.071 178.533 176.519 -0.095 0.000 1.247 312 W CA -0.157 57.087 57.345 -0.169 0.000 1.288 312 W CB 0.006 29.285 29.460 -0.301 0.000 1.107 312 W HN 0.129 nan 8.180 nan 0.000 0.586 313 E N 1.525 121.740 120.200 0.025 0.000 2.046 313 E HA -0.221 4.130 4.350 0.002 0.000 0.190 313 E C 1.908 178.508 176.600 -0.001 0.000 0.982 313 E CA 1.721 58.134 56.400 0.021 0.000 0.800 313 E CB -0.304 29.389 29.700 -0.011 0.000 0.756 313 E HN 0.290 nan 8.360 nan 0.000 0.449 314 E N -0.394 119.774 120.200 -0.054 0.000 2.049 314 E HA -0.200 4.151 4.350 0.002 0.000 0.198 314 E C 2.039 178.640 176.600 0.003 0.000 1.007 314 E CA 1.778 58.152 56.400 -0.044 0.000 0.809 314 E CB -0.038 29.605 29.700 -0.095 0.000 0.749 314 E HN 0.194 nan 8.360 nan 0.000 0.450 315 V N 0.599 120.536 119.914 0.038 0.000 2.255 315 V HA -0.384 3.737 4.120 0.002 0.000 0.247 315 V C 2.614 178.750 176.094 0.069 0.000 1.051 315 V CA 1.902 64.255 62.300 0.090 0.000 1.018 315 V CB -0.626 31.318 31.823 0.202 0.000 0.641 315 V HN 0.564 nan 8.190 nan 0.000 0.445 316 c N -0.402 118.242 118.600 0.074 0.000 2.398 316 c HA -0.206 4.365 4.570 0.002 0.000 0.276 316 c C 2.918 177.027 174.090 0.033 0.000 1.222 316 c CA 1.347 57.705 56.329 0.048 0.000 1.746 316 c CB -1.260 41.285 42.510 0.059 0.000 2.039 316 c HN 0.500 nan 8.230 nan 0.000 0.470 317 R N 0.202 120.720 120.500 0.029 0.000 2.096 317 R HA -0.103 4.238 4.340 0.002 0.000 0.235 317 R C 2.222 178.535 176.300 0.021 0.000 1.127 317 R CA 1.003 57.115 56.100 0.021 0.000 0.968 317 R CB -0.265 30.043 30.300 0.013 0.000 0.861 317 R HN 0.510 nan 8.270 nan 0.000 0.440 318 E N 0.466 120.682 120.200 0.026 0.000 2.150 318 E HA -0.137 4.214 4.350 0.002 0.000 0.193 318 E C 1.741 178.361 176.600 0.034 0.000 0.985 318 E CA 0.961 57.380 56.400 0.032 0.000 0.814 318 E CB 0.115 29.840 29.700 0.041 0.000 0.752 318 E HN 0.251 nan 8.360 nan 0.000 0.466 319 Q N 0.214 120.031 119.800 0.030 0.000 2.515 319 Q HA -0.025 4.316 4.340 0.002 0.000 0.212 319 Q C 0.018 176.026 176.000 0.013 0.000 0.970 319 Q CA 0.146 55.959 55.803 0.018 0.000 0.941 319 Q CB -0.128 28.612 28.738 0.003 0.000 0.998 319 Q HN 0.360 nan 8.270 nan 0.000 0.518 320 Q N -1.563 118.246 119.800 0.016 0.000 2.463 320 Q HA -0.207 4.134 4.340 0.002 0.000 0.299 320 Q C -0.293 175.713 176.000 0.010 0.000 1.353 320 Q CA 0.436 56.247 55.803 0.013 0.000 0.828 320 Q CB -2.252 26.493 28.738 0.012 0.000 1.157 320 Q HN 0.383 nan 8.270 nan 0.000 0.436 321 c N -0.562 118.045 118.600 0.012 0.000 3.386 321 c HA 0.513 5.084 4.570 0.002 0.000 0.279 321 c C 1.366 175.466 174.090 0.016 0.000 1.508 321 c CA 0.179 56.513 56.329 0.009 0.000 1.801 321 c CB -0.286 42.226 42.510 0.002 0.000 2.798 321 c HN 1.032 nan 8.230 nan 0.000 0.605 322 G N 1.331 110.142 108.800 0.019 0.000 2.542 322 G HA2 -0.158 3.803 3.960 0.002 0.000 0.235 322 G HA3 -0.158 3.803 3.960 0.002 0.000 0.235 322 G C -0.038 174.880 174.900 0.030 0.000 1.286 322 G CA -0.082 45.032 45.100 0.022 0.000 0.904 322 G HN 0.373 nan 8.290 nan 0.000 0.577 323 S N -1.447 114.274 115.700 0.035 0.000 2.614 323 S HA 0.477 4.948 4.470 0.002 0.000 0.265 323 S C 0.561 175.200 174.600 0.066 0.000 1.303 323 S CA 0.310 58.538 58.200 0.047 0.000 1.000 323 S CB 1.501 64.729 63.200 0.046 0.000 0.935 323 S HN 1.620 nan 8.310 nan 0.000 0.551 324 V N 2.842 122.811 119.914 0.092 0.000 2.488 324 V HA 0.193 4.314 4.120 0.002 0.000 0.277 324 V C 0.751 176.927 176.094 0.137 0.000 1.046 324 V CA 0.185 62.564 62.300 0.132 0.000 0.986 324 V CB 0.389 32.331 31.823 0.199 0.000 0.989 324 V HN 0.926 nan 8.190 nan 0.000 0.475 325 N N 3.202 121.974 118.700 0.120 0.000 2.197 325 N HA 0.050 4.791 4.740 0.002 0.000 0.184 325 N C 0.171 175.756 175.510 0.126 0.000 1.030 325 N CA 0.895 54.008 53.050 0.104 0.000 0.851 325 N CB 0.201 38.733 38.487 0.076 0.000 1.003 325 N HN 0.804 nan 8.380 nan 0.000 0.430 326 S N -0.808 114.979 115.700 0.145 0.000 2.638 326 S HA 0.560 5.031 4.470 0.002 0.000 0.274 326 S C -1.438 173.297 174.600 0.225 0.000 1.157 326 S CA -0.966 57.310 58.200 0.126 0.000 0.826 326 S CB 1.504 64.724 63.200 0.034 0.000 1.139 326 S HN 0.324 nan 8.310 nan 0.000 0.474 327 Y N -1.349 118.965 120.300 0.023 0.000 2.571 327 Y HA 0.876 5.427 4.550 0.002 0.000 0.341 327 Y C -0.767 175.111 175.900 -0.036 0.000 1.076 327 Y CA -1.317 56.743 58.100 -0.067 0.000 1.029 327 Y CB 1.295 39.579 38.460 -0.294 0.000 1.308 327 Y HN 1.082 nan 8.280 nan 0.000 0.461 328 R N 1.106 121.637 120.500 0.052 0.000 2.740 328 R HA 0.771 5.112 4.340 0.002 0.000 0.273 328 R C -1.521 174.800 176.300 0.034 0.000 0.998 328 R CA -1.100 54.998 56.100 -0.003 0.000 0.900 328 R CB 2.181 32.465 30.300 -0.027 0.000 1.223 328 R HN 0.907 nan 8.270 nan 0.000 0.466 329 V N 1.484 121.418 119.914 0.033 0.000 2.686 329 V HA 0.557 4.678 4.120 0.002 0.000 0.295 329 V C -0.552 175.561 176.094 0.032 0.000 1.057 329 V CA -0.472 61.854 62.300 0.042 0.000 1.012 329 V CB 0.956 32.821 31.823 0.070 0.000 1.006 329 V HN 0.696 nan 8.190 nan 0.000 0.477 330 L N 3.029 124.277 121.223 0.041 0.000 2.301 330 L HA 0.632 4.973 4.340 0.002 0.000 0.264 330 L C 0.296 177.191 176.870 0.041 0.000 1.016 330 L CA -0.810 54.050 54.840 0.033 0.000 0.821 330 L CB 1.688 43.775 42.059 0.046 0.000 1.346 330 L HN 0.782 nan 8.230 nan 0.000 0.429 331 D N -0.159 120.259 120.400 0.031 0.000 3.059 331 D HA -0.173 4.468 4.640 0.002 0.000 0.220 331 D C 0.255 176.585 176.300 0.051 0.000 1.169 331 D CA 1.231 55.252 54.000 0.033 0.000 0.902 331 D CB -1.122 39.700 40.800 0.036 0.000 1.116 331 D HN 0.680 nan 8.370 nan 0.000 0.417 332 A N -0.138 122.714 122.820 0.055 0.000 2.567 332 A HA 0.439 4.760 4.320 0.002 0.000 0.240 332 A C 1.837 179.470 177.584 0.081 0.000 1.053 332 A CA 1.202 53.283 52.037 0.074 0.000 0.755 332 A CB 0.053 19.087 19.000 0.057 0.000 0.978 332 A HN 1.249 nan 8.150 nan 0.000 0.507 333 G N 1.770 110.652 108.800 0.136 0.000 2.153 333 G HA2 -0.218 3.743 3.960 0.002 0.000 0.252 333 G HA3 -0.218 3.743 3.960 0.002 0.000 0.252 333 G C -0.057 174.908 174.900 0.107 0.000 0.994 333 G CA 0.591 45.796 45.100 0.176 0.000 0.698 333 G HN 1.203 nan 8.290 nan 0.000 0.521 334 D N 0.199 120.610 120.400 0.019 0.000 2.396 334 D HA 0.483 5.124 4.640 0.002 0.000 0.225 334 D C -0.461 175.624 176.300 -0.357 0.000 1.121 334 D CA -2.367 51.569 54.000 -0.108 0.000 0.853 334 D CB 1.361 42.125 40.800 -0.060 0.000 1.043 334 D HN 0.120 nan 8.370 nan 0.000 0.500 335 P HA -0.058 nan 4.420 nan 0.000 0.229 335 P C 0.985 177.942 177.300 -0.572 0.000 1.160 335 P CA 0.844 63.227 63.100 -1.196 0.000 0.777 335 P CB -0.025 31.224 31.700 -0.752 0.000 0.814 336 T N -3.918 110.456 114.554 -0.302 0.000 3.107 336 T HA 0.112 4.463 4.350 0.002 0.000 0.249 336 T C 0.792 175.426 174.700 -0.110 0.000 1.096 336 T CA -0.290 61.710 62.100 -0.166 0.000 1.012 336 T CB -0.754 68.053 68.868 -0.101 0.000 0.977 336 T HN 0.087 nan 8.240 nan 0.000 0.527 337 S N 1.029 116.663 115.700 -0.111 0.000 2.617 337 S HA 0.680 5.151 4.470 0.002 0.000 0.269 337 S C -0.237 174.359 174.600 -0.007 0.000 1.292 337 S CA -1.034 57.145 58.200 -0.035 0.000 1.010 337 S CB 1.293 64.490 63.200 -0.004 0.000 0.944 337 S HN 0.497 nan 8.310 nan 0.000 0.536 338 R N -0.350 120.166 120.500 0.026 0.000 2.698 338 R HA 0.766 5.107 4.340 0.002 0.000 0.275 338 R C 0.085 176.431 176.300 0.077 0.000 1.001 338 R CA -0.583 55.546 56.100 0.048 0.000 0.896 338 R CB 2.415 32.737 30.300 0.038 0.000 1.218 338 R HN 0.950 nan 8.270 nan 0.000 0.462 339 G N 1.253 110.116 108.800 0.105 0.000 2.474 339 G HA2 0.342 4.303 3.960 0.002 0.000 0.234 339 G HA3 0.342 4.303 3.960 0.002 0.000 0.234 339 G C -1.907 173.089 174.900 0.160 0.000 1.204 339 G CA -0.747 44.428 45.100 0.125 0.000 0.939 339 G HN 0.280 nan 8.290 nan 0.000 0.491 340 L N 0.238 121.572 121.223 0.185 0.000 2.362 340 L HA 0.732 5.073 4.340 0.002 0.000 0.271 340 L C -1.304 175.742 176.870 0.294 0.000 1.002 340 L CA -0.823 54.146 54.840 0.216 0.000 0.818 340 L CB 2.274 44.420 42.059 0.145 0.000 1.298 340 L HN 0.521 nan 8.230 nan 0.000 0.420 341 F N 2.852 122.914 119.950 0.186 0.000 2.507 341 F HA 0.542 5.070 4.527 0.000 0.000 0.325 341 F C -0.511 175.429 175.800 0.233 0.000 1.116 341 F CA -1.007 57.103 58.000 0.183 0.000 0.930 341 F CB 1.402 40.496 39.000 0.157 0.000 1.146 341 F HN 0.467 nan 8.300 nan 0.000 0.447 342 c N 9.521 127.734 118.600 -0.645 0.000 2.281 342 c HA 0.576 5.147 4.570 0.002 0.000 0.323 342 c C -1.790 171.765 174.090 -0.892 0.000 1.270 342 c CA -2.031 54.018 56.329 -0.467 0.000 1.559 342 c CB 0.718 43.112 42.510 -0.194 0.000 2.239 342 c HN 0.746 nan 8.230 nan 0.000 0.488 343 P HA 0.132 nan 4.420 nan 0.000 0.255 343 P C -0.108 176.848 177.300 -0.574 0.000 1.427 343 P CA 0.796 63.515 63.100 -0.634 0.000 0.863 343 P CB -0.261 31.131 31.700 -0.513 0.000 1.444 344 H N -0.753 118.171 119.070 -0.242 0.000 2.771 344 H HA 0.251 4.808 4.556 0.001 0.000 0.367 344 H C 1.233 176.458 175.328 -0.172 0.000 1.172 344 H CA -0.628 55.322 56.048 -0.162 0.000 1.186 344 H CB 1.642 31.323 29.762 -0.135 0.000 1.790 344 H HN -0.156 nan 8.280 nan 0.000 0.556 345 Q N 0.807 120.608 119.800 0.002 0.000 2.096 345 Q HA -0.082 4.259 4.340 0.002 0.000 0.204 345 Q C -0.066 175.846 176.000 -0.146 0.000 0.982 345 Q CA 1.534 57.287 55.803 -0.083 0.000 0.850 345 Q CB 0.113 28.811 28.738 -0.067 0.000 0.901 345 Q HN 0.407 nan 8.270 nan 0.000 0.422 346 K N 0.063 120.390 120.400 -0.120 0.000 2.324 346 K HA 0.302 4.623 4.320 0.002 0.000 0.253 346 K C 0.994 177.505 176.600 -0.150 0.000 0.932 346 K CA -0.292 55.895 56.287 -0.167 0.000 0.799 346 K CB 1.835 34.248 32.500 -0.144 0.000 1.154 346 K HN -0.096 nan 8.250 nan 0.000 0.425 347 L N 1.024 122.152 121.223 -0.158 0.000 2.127 347 L HA -0.209 4.132 4.340 0.002 0.000 0.211 347 L C 1.919 178.701 176.870 -0.148 0.000 1.089 347 L CA 1.592 56.358 54.840 -0.125 0.000 0.757 347 L CB -0.403 41.608 42.059 -0.080 0.000 0.899 347 L HN 0.728 nan 8.230 nan 0.000 0.434 348 S N -1.412 114.206 115.700 -0.136 0.000 2.595 348 S HA -0.141 4.330 4.470 0.002 0.000 0.235 348 S C 1.504 175.978 174.600 -0.209 0.000 0.974 348 S CA 0.540 58.660 58.200 -0.134 0.000 0.942 348 S CB -0.067 63.085 63.200 -0.080 0.000 0.766 348 S HN 0.531 nan 8.310 nan 0.000 0.536 349 Q N -0.601 119.037 119.800 -0.271 0.000 2.317 349 Q HA 0.317 4.658 4.340 0.002 0.000 0.220 349 Q C -0.058 175.569 176.000 -0.621 0.000 0.873 349 Q CA -0.187 55.391 55.803 -0.376 0.000 0.936 349 Q CB 0.588 29.151 28.738 -0.291 0.000 1.105 349 Q HN 0.514 nan 8.270 nan 0.000 0.520 350 c N 0.310 118.624 118.600 -0.476 0.000 2.466 350 c HA 0.238 4.809 4.570 0.002 0.000 0.379 350 c C 0.688 174.391 174.090 -0.645 0.000 1.251 350 c CA -0.222 55.901 56.329 -0.342 0.000 2.263 350 c CB 0.060 42.532 42.510 -0.064 0.000 2.511 350 c HN 0.534 nan 8.230 nan 0.000 0.573 351 H N -0.268 118.818 119.070 0.027 0.000 2.885 351 H HA 0.327 4.883 4.556 0.001 0.000 0.254 351 H C -0.213 175.100 175.328 -0.025 0.000 1.185 351 H CA 0.080 56.122 56.048 -0.009 0.000 1.029 351 H CB 0.402 30.154 29.762 -0.017 0.000 1.743 351 H HN 0.737 nan 8.280 nan 0.000 0.632 352 E N 1.108 121.324 120.200 0.028 0.000 2.400 352 E HA 0.316 4.667 4.350 0.002 0.000 0.285 352 E C -1.824 174.688 176.600 -0.147 0.000 1.005 352 E CA -0.547 55.760 56.400 -0.155 0.000 0.816 352 E CB 1.632 31.167 29.700 -0.276 0.000 1.220 352 E HN 0.073 nan 8.360 nan 0.000 0.426 353 L N 3.067 124.106 121.223 -0.305 0.000 2.362 353 L HA 0.619 4.960 4.340 0.002 0.000 0.271 353 L C -0.589 176.209 176.870 -0.120 0.000 1.002 353 L CA -0.765 54.071 54.840 -0.006 0.000 0.818 353 L CB 1.495 43.551 42.059 -0.005 0.000 1.298 353 L HN 0.442 nan 8.230 nan 0.000 0.420 354 W N 1.266 122.640 121.300 0.123 0.000 2.627 354 W HA 0.377 5.040 4.660 0.004 0.000 0.339 354 W C -0.180 176.430 176.519 0.152 0.000 1.058 354 W CA -0.656 56.776 57.345 0.145 0.000 1.223 354 W CB 1.908 31.490 29.460 0.203 0.000 1.389 354 W HN 0.447 nan 8.180 nan 0.000 0.541 355 E N 1.951 122.313 120.200 0.270 0.000 2.366 355 E HA 0.053 4.404 4.350 0.002 0.000 0.266 355 E C -0.074 176.645 176.600 0.199 0.000 1.015 355 E CA 0.248 56.764 56.400 0.194 0.000 0.906 355 E CB 1.111 30.882 29.700 0.119 0.000 0.979 355 E HN 0.120 nan 8.360 nan 0.000 0.443 356 R N 3.231 123.832 120.500 0.169 0.000 2.343 356 R HA 0.188 4.529 4.340 0.002 0.000 0.320 356 R C -0.098 176.250 176.300 0.081 0.000 0.956 356 R CA -0.370 55.790 56.100 0.100 0.000 0.836 356 R CB 0.577 30.922 30.300 0.075 0.000 1.151 356 R HN 0.410 nan 8.270 nan 0.000 0.450 357 N N 1.285 120.021 118.700 0.059 0.000 2.205 357 N HA 0.056 4.797 4.740 0.002 0.000 0.201 357 N C -1.012 174.509 175.510 0.019 0.000 1.128 357 N CA 0.226 53.302 53.050 0.043 0.000 0.867 357 N CB 1.046 39.558 38.487 0.042 0.000 0.996 357 N HN 0.664 nan 8.380 nan 0.000 0.503 358 S N -1.391 114.327 115.700 0.030 0.000 2.570 358 S HA 0.407 4.878 4.470 0.002 0.000 0.270 358 S C -0.716 173.925 174.600 0.068 0.000 1.149 358 S CA -0.621 57.564 58.200 -0.025 0.000 0.837 358 S CB 1.241 64.444 63.200 0.004 0.000 1.124 358 S HN 0.138 nan 8.310 nan 0.000 0.465 359 Y N -1.908 118.395 120.300 0.005 0.000 3.168 359 Y HA -0.222 4.330 4.550 0.002 0.000 0.207 359 Y C 0.720 176.630 175.900 0.016 0.000 1.280 359 Y CA 0.347 58.450 58.100 0.005 0.000 1.235 359 Y CB -2.052 36.401 38.460 -0.011 0.000 1.370 359 Y HN 0.957 nan 8.280 nan 0.000 0.537 360 c N 2.838 121.498 118.600 0.101 0.000 2.322 360 c HA 0.341 4.912 4.570 0.002 0.000 0.343 360 c C 0.685 174.844 174.090 0.116 0.000 1.190 360 c CA -0.908 55.490 56.329 0.115 0.000 1.704 360 c CB -0.735 41.834 42.510 0.099 0.000 2.293 360 c HN 0.335 nan 8.230 nan 0.000 0.523 361 K N 5.990 126.473 120.400 0.137 0.000 2.312 361 K HA 0.293 4.614 4.320 0.002 0.000 0.287 361 K C 0.053 176.729 176.600 0.127 0.000 1.062 361 K CA 0.034 56.395 56.287 0.123 0.000 0.934 361 K CB 1.148 33.725 32.500 0.128 0.000 1.027 361 K HN 0.682 nan 8.250 nan 0.000 0.478 362 K N 0.971 121.428 120.400 0.095 0.000 2.419 362 K HA 0.571 4.892 4.320 0.002 0.000 0.246 362 K C -0.450 176.164 176.600 0.023 0.000 1.037 362 K CA -0.958 55.374 56.287 0.075 0.000 0.982 362 K CB 1.208 33.749 32.500 0.068 0.000 1.283 362 K HN 0.154 nan 8.250 nan 0.000 0.500 363 V N 1.342 121.225 119.914 -0.051 0.000 2.733 363 V HA 0.293 4.414 4.120 0.002 0.000 0.306 363 V C -1.399 174.614 176.094 -0.135 0.000 1.084 363 V CA -0.891 61.296 62.300 -0.189 0.000 0.905 363 V CB 1.412 32.853 31.823 -0.635 0.000 1.010 363 V HN 0.617 nan 8.190 nan 0.000 0.424 364 F N 4.874 124.712 119.950 -0.186 0.000 2.420 364 F HA 0.792 5.319 4.527 0.001 0.000 0.342 364 F C -0.417 175.291 175.800 -0.154 0.000 1.113 364 F CA -0.284 57.635 58.000 -0.134 0.000 1.059 364 F CB 1.435 40.387 39.000 -0.081 0.000 1.128 364 F HN 0.295 nan 8.300 nan 0.000 0.475 365 V N 4.581 124.156 119.914 -0.564 0.000 2.680 365 V HA 0.459 4.580 4.120 0.002 0.000 0.309 365 V C -0.539 175.374 176.094 -0.303 0.000 1.052 365 V CA -0.608 61.521 62.300 -0.286 0.000 0.908 365 V CB 2.271 33.952 31.823 -0.237 0.000 1.001 365 V HN 0.819 nan 8.190 nan 0.000 0.431 366 T N 3.454 117.993 114.554 -0.025 0.000 2.786 366 T HA 0.408 4.759 4.350 0.002 0.000 0.283 366 T C -0.281 174.441 174.700 0.037 0.000 0.992 366 T CA -0.220 61.890 62.100 0.016 0.000 0.954 366 T CB 0.805 69.757 68.868 0.139 0.000 0.934 366 T HN 0.725 nan 8.240 nan 0.000 0.440 367 c N 2.251 120.856 118.600 0.010 0.000 2.325 367 c HA 0.357 4.928 4.570 0.002 0.000 0.370 367 c C 2.311 176.422 174.090 0.035 0.000 1.217 367 c CA -0.642 55.705 56.329 0.029 0.000 2.254 367 c CB 1.274 43.791 42.510 0.011 0.000 2.282 367 c HN 1.043 nan 8.230 nan 0.000 0.564 368 Q N 0.337 120.160 119.800 0.038 0.000 2.016 368 Q HA -0.054 4.287 4.340 0.002 0.000 0.200 368 Q C -0.498 175.516 176.000 0.023 0.000 0.978 368 Q CA 2.128 57.951 55.803 0.033 0.000 0.833 368 Q CB 0.124 28.882 28.738 0.033 0.000 0.895 368 Q HN 0.922 nan 8.270 nan 0.000 0.427 369 D N 0.000 120.411 120.400 0.018 0.000 6.856 369 D HA 0.000 4.641 4.640 0.002 0.000 0.175 369 D CA 0.000 54.008 54.000 0.013 0.000 0.868 369 D CB 0.000 40.807 40.800 0.012 0.000 0.688 369 D HN 0.000 nan 8.370 nan 0.000 0.683