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 3fcg_1_B DATA FIRST_RESID 239 DATA SEQUENCE PYYQWNFAPV VRGIARTQAR VEVLRDGYTV SNELVPSGPF ELANLPXXXX DATA SEQUENCE XXELKVIIHE SDGTKQVFTV PYDTPAV 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 239 P HA 0.000 nan 4.420 nan 0.000 0.000 239 P C 0.000 177.409 177.300 0.182 0.000 0.000 239 P CA 0.000 63.156 63.100 0.093 0.000 0.000 239 P CB 0.000 31.711 31.700 0.019 0.000 0.000 240 Y N -1.151 119.168 120.300 0.031 0.000 2.534 240 Y HA 0.719 5.171 4.550 -0.163 0.000 0.345 240 Y C -1.316 174.626 175.900 0.070 0.000 1.031 240 Y CA -1.413 56.723 58.100 0.060 0.000 1.022 240 Y CB 1.168 39.659 38.460 0.051 0.000 1.292 240 Y HN 0.347 nan 8.280 nan 0.000 0.459 241 Y N 3.770 124.115 120.300 0.075 0.000 2.335 241 Y HA 0.406 4.864 4.550 -0.154 0.000 0.331 241 Y C -0.119 175.817 175.900 0.060 0.000 1.094 241 Y CA 0.168 58.250 58.100 -0.029 0.000 1.253 241 Y CB 0.986 39.437 38.460 -0.016 0.000 1.203 241 Y HN 0.807 nan 8.280 nan 0.000 0.508 242 Q N 3.365 123.011 119.800 -0.256 0.000 2.462 242 Q HA 0.407 4.654 4.340 -0.154 0.000 0.285 242 Q C -2.288 173.535 176.000 -0.296 0.000 1.035 242 Q CA -0.992 54.785 55.803 -0.044 0.000 0.799 242 Q CB 1.452 30.285 28.738 0.159 0.000 1.452 242 Q HN 0.645 nan 8.270 nan 0.000 0.404 243 W N 1.865 123.171 121.300 0.010 0.000 2.314 243 W HA 0.473 5.028 4.660 -0.176 0.000 0.310 243 W C -0.652 175.890 176.519 0.039 0.000 1.075 243 W CA -0.248 57.104 57.345 0.010 0.000 1.253 243 W CB 1.311 30.811 29.460 0.067 0.000 1.238 243 W HN 0.522 nan 8.180 nan 0.000 0.440 244 N N 2.728 121.530 118.700 0.171 0.000 2.479 244 N HA 0.178 4.825 4.740 -0.154 0.000 0.285 244 N C -0.856 174.795 175.510 0.235 0.000 1.075 244 N CA -0.741 52.404 53.050 0.159 0.000 0.967 244 N CB 0.578 39.093 38.487 0.046 0.000 1.137 244 N HN 0.238 nan 8.380 nan 0.000 0.472 245 F N 2.174 122.180 119.950 0.094 0.000 2.519 245 F HA 0.296 4.845 4.527 0.037 0.000 0.375 245 F C 0.104 175.942 175.800 0.064 0.000 1.084 245 F CA -1.007 57.043 58.000 0.082 0.000 1.147 245 F CB -0.119 38.921 39.000 0.067 0.000 1.088 245 F HN 0.480 nan 8.300 nan 0.000 0.555 246 A N 8.648 131.257 122.820 -0.351 0.000 2.978 246 A HA 0.460 4.688 4.320 -0.154 0.000 0.341 246 A C -2.444 174.882 177.584 -0.429 0.000 1.105 246 A CA -1.106 50.730 52.037 -0.335 0.000 0.819 246 A CB -0.652 18.273 19.000 -0.124 0.000 1.080 246 A HN 0.569 nan 8.150 nan 0.000 0.476 247 P HA 0.483 nan 4.420 nan 0.000 0.274 247 P C -0.256 176.920 177.300 -0.208 0.000 1.237 247 P CA -0.052 62.772 63.100 -0.461 0.000 0.793 247 P CB 1.417 32.813 31.700 -0.506 0.000 0.977 248 V N -1.589 118.257 119.914 -0.112 0.000 2.962 248 V HA 0.513 4.540 4.120 -0.154 0.000 0.313 248 V C -0.455 175.620 176.094 -0.032 0.000 1.099 248 V CA -1.039 61.225 62.300 -0.061 0.000 0.971 248 V CB 1.899 33.694 31.823 -0.046 0.000 1.028 248 V HN 0.248 nan 8.190 nan 0.000 0.430 249 V N 3.909 123.819 119.914 -0.007 0.000 2.364 249 V HA 0.531 4.558 4.120 -0.154 0.000 0.272 249 V C 0.437 176.511 176.094 -0.032 0.000 1.036 249 V CA -0.314 61.989 62.300 0.005 0.000 0.880 249 V CB 0.787 32.642 31.823 0.055 0.000 0.991 249 V HN 0.926 nan 8.190 nan 0.000 0.460 250 R N 2.807 123.225 120.500 -0.137 0.000 2.598 250 R HA 0.860 5.107 4.340 -0.154 0.000 0.279 250 R C 0.206 176.171 176.300 -0.558 0.000 0.984 250 R CA -0.393 55.516 56.100 -0.318 0.000 0.999 250 R CB 2.128 32.293 30.300 -0.224 0.000 1.114 250 R HN 0.895 nan 8.270 nan 0.000 0.493 251 G N 1.018 109.182 108.800 -1.059 0.000 2.441 251 G HA2 0.419 4.286 3.960 -0.154 0.000 0.294 251 G HA3 0.419 4.286 3.960 -0.154 0.000 0.294 251 G C -1.608 172.659 174.900 -1.055 0.000 1.393 251 G CA -0.798 43.653 45.100 -1.081 0.000 0.796 251 G HN 0.394 nan 8.290 nan 0.000 0.494 252 I N 0.868 121.201 120.570 -0.395 0.000 2.418 252 I HA 0.613 4.690 4.170 -0.154 0.000 0.287 252 I C 0.429 176.684 176.117 0.230 0.000 1.008 252 I CA -0.839 60.427 61.300 -0.057 0.000 1.104 252 I CB 2.096 40.062 38.000 -0.057 0.000 1.264 252 I HN 0.689 nan 8.210 nan 0.000 0.438 253 A N 5.826 128.861 122.820 0.358 0.000 2.290 253 A HA 0.544 4.771 4.320 -0.154 0.000 0.310 253 A C 0.908 178.570 177.584 0.130 0.000 1.202 253 A CA -0.495 51.687 52.037 0.242 0.000 0.837 253 A CB 0.676 19.775 19.000 0.166 0.000 1.139 253 A HN 0.873 nan 8.150 nan 0.000 0.509 254 R N 0.411 120.970 120.500 0.097 0.000 2.075 254 R HA -0.007 4.240 4.340 -0.154 0.000 0.232 254 R C 0.899 177.230 176.300 0.053 0.000 1.126 254 R CA 1.928 58.069 56.100 0.067 0.000 0.963 254 R CB -0.105 30.232 30.300 0.061 0.000 0.858 254 R HN 0.886 nan 8.270 nan 0.000 0.435 255 T N -4.365 110.218 114.554 0.049 0.000 2.773 255 T HA 0.393 4.650 4.350 -0.154 0.000 0.278 255 T C -0.232 174.485 174.700 0.028 0.000 1.011 255 T CA -0.819 61.303 62.100 0.035 0.000 1.014 255 T CB 1.020 69.906 68.868 0.030 0.000 1.293 255 T HN 0.084 nan 8.240 nan 0.000 0.554 256 Q N -0.413 119.398 119.800 0.018 0.000 2.320 256 Q HA 0.584 4.831 4.340 -0.154 0.000 0.262 256 Q C 0.213 176.211 176.000 -0.002 0.000 1.225 256 Q CA -0.142 55.665 55.803 0.006 0.000 0.916 256 Q CB -1.311 27.429 28.738 0.004 0.000 1.417 256 Q HN 1.207 nan 8.270 nan 0.000 0.462 257 A N 2.653 125.460 122.820 -0.021 0.000 2.313 257 A HA 0.895 5.123 4.320 -0.154 0.000 0.323 257 A C 0.036 177.587 177.584 -0.054 0.000 1.133 257 A CA -0.806 51.215 52.037 -0.027 0.000 0.847 257 A CB 1.324 20.300 19.000 -0.041 0.000 1.308 257 A HN 0.882 nan 8.150 nan 0.000 0.475 258 R N 0.169 120.662 120.500 -0.011 0.000 2.437 258 R HA 0.568 4.816 4.340 -0.154 0.000 0.310 258 R C -1.914 174.391 176.300 0.009 0.000 0.955 258 R CA -0.327 55.769 56.100 -0.007 0.000 0.851 258 R CB 1.566 31.882 30.300 0.027 0.000 1.161 258 R HN 0.645 nan 8.270 nan 0.000 0.446 259 V N 3.186 123.040 119.914 -0.101 0.000 2.357 259 V HA 0.593 4.621 4.120 -0.154 0.000 0.284 259 V C -0.682 175.394 176.094 -0.029 0.000 1.018 259 V CA 0.049 62.275 62.300 -0.123 0.000 0.841 259 V CB 1.136 32.724 31.823 -0.392 0.000 0.991 259 V HN 0.983 nan 8.190 nan 0.000 0.437 260 E N 5.264 125.488 120.200 0.041 0.000 2.151 260 E HA 0.680 4.938 4.350 -0.154 0.000 0.275 260 E C -1.066 175.562 176.600 0.047 0.000 0.936 260 E CA -0.463 55.970 56.400 0.056 0.000 0.777 260 E CB 1.953 31.721 29.700 0.112 0.000 1.108 260 E HN 0.848 nan 8.360 nan 0.000 0.401 261 V N 3.586 123.521 119.914 0.035 0.000 2.409 261 V HA 0.494 4.521 4.120 -0.154 0.000 0.291 261 V C -0.300 175.811 176.094 0.028 0.000 1.020 261 V CA -0.549 61.771 62.300 0.033 0.000 0.848 261 V CB 1.035 32.870 31.823 0.020 0.000 0.990 261 V HN 0.769 nan 8.190 nan 0.000 0.430 262 L N 4.836 126.080 121.223 0.035 0.000 2.307 262 L HA 0.747 4.994 4.340 -0.154 0.000 0.284 262 L C 0.668 177.559 176.870 0.036 0.000 1.023 262 L CA -0.525 54.341 54.840 0.043 0.000 0.810 262 L CB 1.402 43.488 42.059 0.044 0.000 1.231 262 L HN 0.720 nan 8.230 nan 0.000 0.423 263 R N 1.666 122.199 120.500 0.055 0.000 2.666 263 R HA 0.295 4.542 4.340 -0.154 0.000 0.275 263 R C 0.038 176.440 176.300 0.170 0.000 1.266 263 R CA -0.465 55.667 56.100 0.054 0.000 1.401 263 R CB -0.465 29.821 30.300 -0.022 0.000 1.145 263 R HN 0.815 nan 8.270 nan 0.000 0.581 264 D N 0.679 121.157 120.400 0.130 0.000 3.133 264 D HA -0.130 4.417 4.640 -0.154 0.000 0.239 264 D C 1.375 177.679 176.300 0.008 0.000 1.136 264 D CA 2.587 56.649 54.000 0.104 0.000 0.898 264 D CB -1.066 39.825 40.800 0.151 0.000 0.959 264 D HN 1.477 nan 8.370 nan 0.000 0.415 265 G N 0.818 109.586 108.800 -0.054 0.000 2.640 265 G HA2 -0.375 3.492 3.960 -0.154 0.000 0.226 265 G HA3 -0.375 3.492 3.960 -0.154 0.000 0.226 265 G C 0.259 175.043 174.900 -0.194 0.000 1.222 265 G CA 0.177 45.161 45.100 -0.193 0.000 0.729 265 G HN 0.557 nan 8.290 nan 0.000 0.516 266 Y N 2.118 122.426 120.300 0.013 0.000 2.442 266 Y HA 0.509 4.968 4.550 -0.153 0.000 0.330 266 Y C 1.238 177.139 175.900 0.002 0.000 1.129 266 Y CA 0.480 58.584 58.100 0.007 0.000 1.365 266 Y CB 1.023 39.486 38.460 0.005 0.000 1.233 266 Y HN 0.139 nan 8.280 nan 0.000 0.529 267 T N 3.057 117.695 114.554 0.141 0.000 2.752 267 T HA 0.216 4.474 4.350 -0.154 0.000 0.295 267 T C 0.608 175.350 174.700 0.070 0.000 0.923 267 T CA -0.322 61.827 62.100 0.082 0.000 1.112 267 T CB 0.204 69.104 68.868 0.053 0.000 0.884 267 T HN 0.609 nan 8.240 nan 0.000 0.525 268 V N 4.011 123.952 119.914 0.044 0.000 3.048 268 V HA 0.323 4.350 4.120 -0.154 0.000 0.241 268 V C 0.995 177.089 176.094 0.001 0.000 1.129 268 V CA 0.457 62.766 62.300 0.015 0.000 1.128 268 V CB 0.860 32.678 31.823 -0.009 0.000 0.849 268 V HN 0.833 nan 8.190 nan 0.000 0.475 269 S N 0.577 116.280 115.700 0.006 0.000 2.540 269 S HA 0.554 4.932 4.470 -0.154 0.000 0.275 269 S C -1.366 173.237 174.600 0.004 0.000 1.123 269 S CA -0.588 57.611 58.200 -0.000 0.000 0.907 269 S CB 1.431 64.629 63.200 -0.004 0.000 1.081 269 S HN 0.335 nan 8.310 nan 0.000 0.476 270 N N 2.979 121.677 118.700 -0.004 0.000 2.699 270 N HA 0.259 4.906 4.740 -0.154 0.000 0.271 270 N C -1.679 173.819 175.510 -0.021 0.000 1.216 270 N CA -0.251 52.795 53.050 -0.006 0.000 0.844 270 N CB 1.528 40.016 38.487 0.001 0.000 1.462 270 N HN 0.901 nan 8.380 nan 0.000 0.555 271 E N 2.433 122.611 120.200 -0.037 0.000 2.413 271 E HA 0.452 4.709 4.350 -0.154 0.000 0.277 271 E C -1.141 175.419 176.600 -0.066 0.000 0.958 271 E CA -0.855 55.518 56.400 -0.045 0.000 0.779 271 E CB 1.571 31.247 29.700 -0.041 0.000 1.278 271 E HN 0.217 nan 8.360 nan 0.000 0.456 272 L N 1.863 123.053 121.223 -0.055 0.000 2.305 272 L HA 0.533 4.780 4.340 -0.154 0.000 0.281 272 L C -0.199 176.630 176.870 -0.067 0.000 1.085 272 L CA -0.967 53.837 54.840 -0.059 0.000 0.813 272 L CB 1.239 43.275 42.059 -0.038 0.000 1.157 272 L HN 0.541 nan 8.230 nan 0.000 0.436 273 V N 1.379 121.238 119.914 -0.093 0.000 2.864 273 V HA 0.707 4.734 4.120 -0.154 0.000 0.314 273 V C -2.456 173.619 176.094 -0.032 0.000 1.073 273 V CA -2.134 60.121 62.300 -0.075 0.000 0.956 273 V CB 1.509 33.237 31.823 -0.158 0.000 1.023 273 V HN 0.524 nan 8.190 nan 0.000 0.435 274 P HA 0.249 nan 4.420 nan 0.000 0.276 274 P C -0.037 177.288 177.300 0.042 0.000 1.261 274 P CA -0.074 63.038 63.100 0.020 0.000 0.800 274 P CB 0.789 32.504 31.700 0.025 0.000 1.066 275 S N -0.874 114.850 115.700 0.041 0.000 2.568 275 S HA 0.479 4.856 4.470 -0.154 0.000 0.282 275 S C 0.812 175.453 174.600 0.068 0.000 1.338 275 S CA 0.480 58.713 58.200 0.055 0.000 1.045 275 S CB -0.595 62.629 63.200 0.040 0.000 0.873 275 S HN 1.070 nan 8.310 nan 0.000 0.516 276 G N 1.798 110.649 108.800 0.085 0.000 2.416 276 G HA2 0.005 3.872 3.960 -0.154 0.000 0.203 276 G HA3 0.005 3.872 3.960 -0.154 0.000 0.203 276 G C -3.315 171.648 174.900 0.104 0.000 1.227 276 G CA -0.479 44.664 45.100 0.072 0.000 1.041 276 G HN 0.809 nan 8.290 nan 0.000 0.546 277 P HA 0.602 nan 4.420 nan 0.000 0.274 277 P C -0.804 176.560 177.300 0.107 0.000 1.237 277 P CA 0.057 63.152 63.100 -0.009 0.000 0.793 277 P CB 0.598 32.271 31.700 -0.046 0.000 0.977 278 F N -2.243 117.693 119.950 -0.023 0.000 2.619 278 F HA 0.634 5.068 4.527 -0.155 0.000 0.308 278 F C -0.966 174.819 175.800 -0.026 0.000 1.097 278 F CA -1.096 56.892 58.000 -0.021 0.000 0.953 278 F CB 1.749 40.739 39.000 -0.017 0.000 1.287 278 F HN 0.147 nan 8.300 nan 0.000 0.446 279 E N 2.569 122.869 120.200 0.167 0.000 2.222 279 E HA 0.556 4.813 4.350 -0.154 0.000 0.267 279 E C -1.769 174.917 176.600 0.145 0.000 0.884 279 E CA -1.118 55.335 56.400 0.089 0.000 0.764 279 E CB 2.936 32.648 29.700 0.020 0.000 1.169 279 E HN 0.570 nan 8.360 nan 0.000 0.413 280 L N 2.534 123.827 121.223 0.117 0.000 2.318 280 L HA 0.428 4.675 4.340 -0.154 0.000 0.277 280 L C -0.146 176.734 176.870 0.016 0.000 1.008 280 L CA -0.121 54.766 54.840 0.078 0.000 0.846 280 L CB 1.175 43.293 42.059 0.099 0.000 1.220 280 L HN 0.593 nan 8.230 nan 0.000 0.423 281 A N 2.428 125.247 122.820 -0.001 0.000 2.247 281 A HA 0.565 4.792 4.320 -0.154 0.000 0.313 281 A C 0.422 177.982 177.584 -0.039 0.000 1.109 281 A CA -0.566 51.453 52.037 -0.030 0.000 0.890 281 A CB 0.293 19.276 19.000 -0.029 0.000 1.239 281 A HN 0.745 nan 8.150 nan 0.000 0.506 282 N N -0.938 117.729 118.700 -0.056 0.000 2.686 282 N HA -0.139 4.508 4.740 -0.154 0.000 0.261 282 N C -1.015 174.467 175.510 -0.047 0.000 1.001 282 N CA 0.830 53.848 53.050 -0.053 0.000 0.764 282 N CB -1.218 37.243 38.487 -0.042 0.000 0.898 282 N HN 0.548 nan 8.380 nan 0.000 0.544 283 L N 0.819 122.008 121.223 -0.058 0.000 2.292 283 L HA 0.433 4.680 4.340 -0.154 0.000 0.284 283 L C -0.949 175.888 176.870 -0.054 0.000 1.065 283 L CA -1.533 53.273 54.840 -0.056 0.000 0.806 283 L CB 0.330 42.348 42.059 -0.069 0.000 1.175 283 L HN 0.003 nan 8.230 nan 0.000 0.431 292 L N 1.832 123.212 121.223 0.262 0.000 2.360 292 L HA 0.534 4.782 4.340 -0.154 0.000 0.271 292 L C -0.135 176.798 176.870 0.106 0.000 1.057 292 L CA -0.723 54.179 54.840 0.104 0.000 0.803 292 L CB 0.990 43.057 42.059 0.012 0.000 1.207 292 L HN 0.257 nan 8.230 nan 0.000 0.445 293 K N 1.688 122.135 120.400 0.078 0.000 2.367 293 K HA 0.476 4.703 4.320 -0.154 0.000 0.263 293 K C -1.358 175.292 176.600 0.084 0.000 1.000 293 K CA -0.468 55.867 56.287 0.081 0.000 0.891 293 K CB 1.899 34.434 32.500 0.058 0.000 1.117 293 K HN 0.225 nan 8.250 nan 0.000 0.443 294 V N 5.731 125.722 119.914 0.128 0.000 2.347 294 V HA 0.388 4.416 4.120 -0.154 0.000 0.280 294 V C -0.180 176.013 176.094 0.164 0.000 1.021 294 V CA -0.756 61.632 62.300 0.148 0.000 0.847 294 V CB 0.882 32.814 31.823 0.181 0.000 0.990 294 V HN 0.604 nan 8.190 nan 0.000 0.444 295 I N 6.079 126.687 120.570 0.064 0.000 2.354 295 I HA 0.499 4.576 4.170 -0.154 0.000 0.292 295 I C -0.401 175.641 176.117 -0.125 0.000 0.989 295 I CA -0.343 60.917 61.300 -0.067 0.000 1.188 295 I CB 1.644 39.547 38.000 -0.163 0.000 1.342 295 I HN 0.409 nan 8.210 nan 0.000 0.457 296 I N 5.670 126.175 120.570 -0.109 0.000 2.371 296 I HA 0.241 4.318 4.170 -0.154 0.000 0.282 296 I C -0.254 175.759 176.117 -0.172 0.000 1.031 296 I CA -0.490 60.768 61.300 -0.070 0.000 1.180 296 I CB 0.212 38.288 38.000 0.127 0.000 1.336 296 I HN 0.499 nan 8.210 nan 0.000 0.467 297 H N 5.748 124.823 119.070 0.009 0.000 2.668 297 H HA 0.392 4.856 4.556 -0.155 0.000 0.303 297 H C -0.397 174.928 175.328 -0.004 0.000 1.074 297 H CA -0.193 55.856 56.048 0.001 0.000 1.406 297 H CB 1.265 31.020 29.762 -0.012 0.000 1.442 297 H HN 0.563 nan 8.280 nan 0.000 0.482 298 E N 0.969 121.230 120.200 0.102 0.000 2.243 298 E HA 0.180 4.437 4.350 -0.154 0.000 0.260 298 E C 0.699 177.331 176.600 0.054 0.000 0.985 298 E CA -0.677 55.762 56.400 0.064 0.000 0.858 298 E CB 1.396 31.129 29.700 0.055 0.000 1.210 298 E HN 0.451 nan 8.360 nan 0.000 0.411 299 S N 1.062 116.783 115.700 0.036 0.000 2.387 299 S HA -0.199 4.178 4.470 -0.154 0.000 0.230 299 S C 1.102 175.717 174.600 0.024 0.000 1.035 299 S CA 1.796 60.010 58.200 0.024 0.000 1.014 299 S CB -0.342 62.869 63.200 0.018 0.000 0.836 299 S HN 0.598 nan 8.310 nan 0.000 0.466 300 D N 0.073 120.490 120.400 0.027 0.000 2.363 300 D HA 0.226 4.774 4.640 -0.154 0.000 0.226 300 D C 1.241 177.556 176.300 0.026 0.000 1.020 300 D CA 0.737 54.751 54.000 0.024 0.000 0.892 300 D CB -0.716 40.098 40.800 0.023 0.000 0.900 300 D HN 0.415 nan 8.370 nan 0.000 0.531 301 G N -0.012 108.809 108.800 0.035 0.000 2.175 301 G HA2 -0.262 3.605 3.960 -0.154 0.000 0.244 301 G HA3 -0.262 3.605 3.960 -0.154 0.000 0.244 301 G C 0.451 175.381 174.900 0.051 0.000 0.982 301 G CA 0.362 45.487 45.100 0.041 0.000 0.641 301 G HN 0.746 nan 8.290 nan 0.000 0.527 302 T N -1.587 112.994 114.554 0.045 0.000 2.897 302 T HA 0.735 4.992 4.350 -0.154 0.000 0.294 302 T C -0.169 174.552 174.700 0.034 0.000 1.004 302 T CA 0.783 62.904 62.100 0.034 0.000 1.106 302 T CB 1.908 70.791 68.868 0.025 0.000 0.949 302 T HN 1.439 nan 8.240 nan 0.000 0.520 303 K N 1.915 122.316 120.400 0.002 0.000 2.427 303 K HA 0.591 4.818 4.320 -0.154 0.000 0.252 303 K C -0.711 175.820 176.600 -0.115 0.000 0.931 303 K CA -0.987 55.258 56.287 -0.071 0.000 0.793 303 K CB 1.626 34.086 32.500 -0.067 0.000 1.211 303 K HN 0.841 nan 8.250 nan 0.000 0.426 304 Q N 0.844 120.555 119.800 -0.149 0.000 2.340 304 Q HA 0.587 4.834 4.340 -0.154 0.000 0.268 304 Q C -1.055 174.718 176.000 -0.379 0.000 1.031 304 Q CA -1.314 54.315 55.803 -0.290 0.000 0.804 304 Q CB 2.473 31.026 28.738 -0.309 0.000 1.286 304 Q HN 0.459 nan 8.270 nan 0.000 0.448 305 V N 3.624 123.260 119.914 -0.463 0.000 2.370 305 V HA 0.470 4.497 4.120 -0.154 0.000 0.283 305 V C -0.823 175.003 176.094 -0.448 0.000 1.023 305 V CA -0.412 61.705 62.300 -0.304 0.000 0.857 305 V CB 0.382 32.108 31.823 -0.161 0.000 0.985 305 V HN 0.559 nan 8.190 nan 0.000 0.443 306 F N 1.492 121.442 119.950 0.000 0.000 2.508 306 F HA 0.514 4.949 4.527 -0.154 0.000 0.325 306 F C 0.729 176.545 175.800 0.026 0.000 1.090 306 F CA -0.658 57.352 58.000 0.017 0.000 0.945 306 F CB 2.007 41.023 39.000 0.027 0.000 1.156 306 F HN 0.272 nan 8.300 nan 0.000 0.463 307 T N 3.093 117.770 114.554 0.204 0.000 2.811 307 T HA 0.411 4.668 4.350 -0.154 0.000 0.309 307 T C -0.391 174.400 174.700 0.152 0.000 1.005 307 T CA -0.439 61.748 62.100 0.144 0.000 0.955 307 T CB 0.308 69.234 68.868 0.096 0.000 0.970 307 T HN 0.242 nan 8.240 nan 0.000 0.496 308 V N 7.734 127.738 119.914 0.150 0.000 2.333 308 V HA 0.336 4.363 4.120 -0.154 0.000 0.274 308 V C -1.957 174.236 176.094 0.165 0.000 1.028 308 V CA -2.195 60.185 62.300 0.133 0.000 0.851 308 V CB 0.959 32.846 31.823 0.108 0.000 1.000 308 V HN 0.637 nan 8.190 nan 0.000 0.456 309 P HA 0.281 nan 4.420 nan 0.000 0.276 309 P C -1.404 176.020 177.300 0.207 0.000 1.230 309 P CA -0.074 63.116 63.100 0.149 0.000 0.776 309 P CB 0.653 32.397 31.700 0.073 0.000 0.888 310 Y N -0.089 120.246 120.300 0.057 0.000 2.499 310 Y HA 0.851 5.303 4.550 -0.163 0.000 0.347 310 Y C -1.272 174.672 175.900 0.073 0.000 0.987 310 Y CA -1.324 56.818 58.100 0.071 0.000 1.044 310 Y CB 1.745 40.251 38.460 0.077 0.000 1.245 310 Y HN 0.188 nan 8.280 nan 0.000 0.461 311 D N 0.585 121.022 120.400 0.062 0.000 2.661 311 D HA 0.571 5.119 4.640 -0.154 0.000 0.228 311 D C -1.582 174.773 176.300 0.091 0.000 1.210 311 D CA -0.352 53.626 54.000 -0.037 0.000 0.826 311 D CB 2.694 43.469 40.800 -0.042 0.000 1.542 311 D HN 0.738 nan 8.370 nan 0.000 0.447 312 T N 2.455 117.007 114.554 -0.004 0.000 2.841 312 T HA 0.591 4.848 4.350 -0.154 0.000 0.285 312 T C -2.268 172.307 174.700 -0.208 0.000 0.991 312 T CA -1.133 60.917 62.100 -0.084 0.000 0.966 312 T CB 1.597 70.485 68.868 0.032 0.000 0.962 312 T HN 0.237 nan 8.240 nan 0.000 0.438 313 P HA 0.434 nan 4.420 nan 0.000 0.271 313 P C -0.902 176.277 177.300 -0.200 0.000 1.218 313 P CA -0.541 62.393 63.100 -0.276 0.000 0.780 313 P CB 0.495 31.983 31.700 -0.352 0.000 0.901 314 A N 2.591 125.336 122.820 -0.125 0.000 2.320 314 A HA 0.543 4.771 4.320 -0.154 0.000 0.287 314 A C 0.043 177.584 177.584 -0.072 0.000 1.181 314 A CA -0.364 51.623 52.037 -0.084 0.000 0.831 314 A CB 0.254 19.219 19.000 -0.059 0.000 1.102 314 A HN 0.381 nan 8.150 nan 0.000 0.513 315 V N 0.000 119.881 119.914 -0.056 0.000 0.000 315 V HA 0.000 4.027 4.120 -0.154 0.000 0.000 315 V CA 0.000 62.278 62.300 -0.036 0.000 0.000 315 V CB 0.000 31.805 31.823 -0.030 0.000 0.000 315 V HN 0.000 nan 8.190 nan 0.000 0.000