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 1trl_1_A DATA FIRST_RESID 255 DATA SEQUENCE VVGIGRDKLG KIFYRALTQY LTPTSNFSQL RAAAVQSATD LYGSTSQEVA DATA SEQUENCE SVKQAFDAVG VK 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 255 V HA 0.000 nan 4.120 nan 0.000 0.244 255 V C 0.000 176.106 176.094 0.020 0.000 1.182 255 V CA 0.000 62.311 62.300 0.018 0.000 1.235 255 V CB 0.000 31.834 31.823 0.018 0.000 1.184 256 V N 4.304 124.229 119.914 0.019 0.000 2.054 256 V HA 0.354 nan 4.120 nan 0.000 0.243 256 V C 0.655 176.760 176.094 0.017 0.000 1.480 256 V CA -2.111 60.200 62.300 0.018 0.000 1.440 256 V CB -1.976 29.856 31.823 0.015 0.000 1.489 256 V HN 0.187 8.387 8.190 0.016 0.000 0.502 257 G N 2.611 111.423 108.800 0.021 0.000 2.882 257 G HA2 -0.130 nan 3.960 nan 0.000 0.206 257 G HA3 -0.130 nan 3.960 nan 0.000 0.206 257 G C -0.116 174.804 174.900 0.033 0.000 1.155 257 G CA 1.277 46.392 45.100 0.027 0.000 0.800 257 G HN 0.155 8.613 8.290 0.021 -0.155 0.524 258 I N -5.885 114.698 120.570 0.021 0.000 3.708 258 I HA 0.311 nan 4.170 nan 0.000 0.302 258 I C -0.463 175.668 176.117 0.022 0.000 1.255 258 I CA -1.306 60.006 61.300 0.021 0.000 1.362 258 I CB 0.581 38.556 38.000 -0.041 0.000 1.100 258 I HN -0.744 7.402 8.210 0.012 0.071 0.434 259 G N -0.021 108.788 108.800 0.016 0.000 3.295 259 G HA2 -0.356 nan 3.960 nan 0.000 0.686 259 G HA3 -0.356 nan 3.960 nan 0.000 0.686 259 G C 0.723 175.630 174.900 0.012 0.000 0.958 259 G CA -0.518 44.592 45.100 0.016 0.000 0.787 259 G HN -0.753 7.545 8.290 0.014 0.000 0.523 260 R N 2.795 123.301 120.500 0.010 0.000 2.265 260 R HA -0.569 nan 4.340 nan 0.000 0.268 260 R C 1.318 177.629 176.300 0.017 0.000 1.178 260 R CA 3.257 59.364 56.100 0.010 0.000 1.005 260 R CB -0.288 30.013 30.300 0.002 0.000 0.891 260 R HN 0.618 8.893 8.270 0.009 0.000 0.472 261 D N -2.459 117.953 120.400 0.019 0.000 2.144 261 D HA -0.194 nan 4.640 nan 0.000 0.199 261 D C 2.358 178.676 176.300 0.030 0.000 0.984 261 D CA 2.678 56.695 54.000 0.027 0.000 0.834 261 D CB -0.180 40.637 40.800 0.029 0.000 0.955 261 D HN 0.077 8.429 8.370 0.018 0.029 0.465 262 K N -0.759 119.649 120.400 0.014 0.000 2.211 262 K HA -0.190 nan 4.320 nan 0.000 0.203 262 K C 2.230 178.818 176.600 -0.020 0.000 1.050 262 K CA 1.559 57.833 56.287 -0.021 0.000 0.945 262 K CB -0.602 31.845 32.500 -0.088 0.000 0.732 262 K HN -0.115 8.051 8.250 0.011 0.090 0.451 263 L N -1.251 119.986 121.223 0.024 0.000 2.261 263 L HA -0.213 nan 4.340 nan 0.000 0.216 263 L C 1.419 178.408 176.870 0.199 0.000 1.114 263 L CA 2.516 57.420 54.840 0.106 0.000 0.777 263 L CB -0.815 41.308 42.059 0.106 0.000 0.910 263 L HN -0.723 7.495 8.230 0.020 0.024 0.440 264 G N -2.519 106.363 108.800 0.138 0.000 2.404 264 G HA2 -0.410 nan 3.960 nan 0.000 0.215 264 G HA3 -0.410 nan 3.960 nan 0.000 0.215 264 G C 0.749 175.764 174.900 0.192 0.000 1.174 264 G CA 1.760 46.962 45.100 0.170 0.000 0.780 264 G HN -0.512 7.803 8.290 0.089 0.028 0.537 265 K N 2.224 122.689 120.400 0.109 0.000 2.034 265 K HA -0.424 nan 4.320 nan 0.000 0.214 265 K C 2.459 179.102 176.600 0.070 0.000 1.051 265 K CA 3.107 59.430 56.287 0.059 0.000 0.931 265 K CB -0.213 32.295 32.500 0.014 0.000 0.715 265 K HN -0.807 7.488 8.250 0.074 0.000 0.446 266 I N -1.479 119.118 120.570 0.046 0.000 2.099 266 I HA -0.525 nan 4.170 nan 0.000 0.239 266 I C 1.890 178.003 176.117 -0.008 0.000 1.066 266 I CA 3.862 65.138 61.300 -0.041 0.000 1.324 266 I CB -0.019 37.905 38.000 -0.126 0.000 1.037 266 I HN -0.818 7.412 8.210 0.033 0.000 0.401 267 F N -1.615 118.405 119.950 0.117 0.000 2.234 267 F HA -0.369 nan 4.527 nan 0.000 0.299 267 F C 1.945 177.861 175.800 0.193 0.000 1.087 267 F CA 4.251 62.334 58.000 0.138 0.000 1.340 267 F CB -0.259 38.797 39.000 0.094 0.000 1.031 267 F HN -0.783 7.753 8.300 0.394 0.000 0.500 268 Y N 0.265 120.693 120.300 0.212 0.000 2.097 268 Y HA -0.522 nan 4.550 nan 0.000 0.282 268 Y C 1.966 177.927 175.900 0.101 0.000 1.152 268 Y CA 3.657 61.835 58.100 0.130 0.000 1.136 268 Y CB -0.145 38.370 38.460 0.091 0.000 0.975 268 Y HN -0.153 8.403 8.280 0.460 0.000 0.498 269 R N -0.786 119.923 120.500 0.348 0.000 2.073 269 R HA -0.518 nan 4.340 nan 0.000 0.234 269 R C 2.036 178.513 176.300 0.294 0.000 1.134 269 R CA 3.371 59.604 56.100 0.222 0.000 0.952 269 R CB -0.085 30.323 30.300 0.181 0.000 0.850 269 R HN -0.595 7.833 8.270 0.263 0.000 0.433 270 A N -0.748 122.244 122.820 0.286 0.000 1.884 270 A HA -0.299 nan 4.320 nan 0.000 0.219 270 A C 2.574 180.299 177.584 0.234 0.000 1.197 270 A CA 3.031 55.205 52.037 0.229 0.000 0.637 270 A CB -0.779 18.152 19.000 -0.115 0.000 0.827 270 A HN 0.208 8.361 8.150 0.177 0.103 0.450 271 L N -3.419 117.942 121.223 0.229 0.000 1.961 271 L HA -0.416 nan 4.340 nan 0.000 0.210 271 L C 2.679 179.616 176.870 0.111 0.000 1.072 271 L CA 3.984 58.925 54.840 0.170 0.000 0.749 271 L CB 0.119 42.266 42.059 0.147 0.000 0.889 271 L HN 0.059 8.451 8.230 0.270 0.000 0.432 272 T N -5.856 108.764 114.554 0.110 0.000 2.985 272 T HA -0.162 nan 4.350 nan 0.000 0.266 272 T C 1.763 176.462 174.700 -0.001 0.000 1.076 272 T CA 2.806 64.943 62.100 0.063 0.000 1.135 272 T CB -0.290 68.644 68.868 0.110 0.000 0.890 272 T HN -0.107 8.238 8.240 0.174 0.000 0.480 273 Q N -1.917 117.835 119.800 -0.080 0.000 2.391 273 Q HA 0.074 nan 4.340 nan 0.000 0.243 273 Q C 0.717 176.490 176.000 -0.379 0.000 0.874 273 Q CA 1.250 56.871 55.803 -0.303 0.000 0.950 273 Q CB 2.049 30.466 28.738 -0.534 0.000 1.103 273 Q HN 0.040 8.289 8.270 -0.036 0.000 0.544 274 Y N -4.138 116.170 120.300 0.014 0.000 2.430 274 Y HA 0.116 nan 4.550 nan 0.000 0.248 274 Y C -0.459 175.438 175.900 -0.005 0.000 1.108 274 Y CA 0.233 58.328 58.100 -0.009 0.000 1.264 274 Y CB 1.657 40.094 38.460 -0.038 0.000 1.172 274 Y HN -0.712 7.598 8.280 0.050 0.000 0.520 275 L N -0.887 120.423 121.223 0.146 0.000 2.334 275 L HA 0.292 nan 4.340 nan 0.000 0.270 275 L C -0.415 176.496 176.870 0.069 0.000 1.018 275 L CA -1.119 53.783 54.840 0.104 0.000 0.811 275 L CB 3.151 45.279 42.059 0.116 0.000 1.271 275 L HN -0.668 7.631 8.230 0.116 0.000 0.443 276 T N 0.053 114.643 114.554 0.060 0.000 2.929 276 T HA 0.518 nan 4.350 nan 0.000 0.284 276 T C -0.864 173.862 174.700 0.044 0.000 1.014 276 T CA -2.837 59.289 62.100 0.045 0.000 1.051 276 T CB 0.020 68.911 68.868 0.039 0.000 1.028 276 T HN 0.246 8.765 8.240 0.064 -0.241 0.485 277 P HA -0.150 nan 4.420 nan 0.000 0.216 277 P C 0.697 178.018 177.300 0.035 0.000 1.157 277 P CA 1.981 65.100 63.100 0.031 0.000 0.880 277 P CB -0.194 31.520 31.700 0.022 0.000 0.791 278 T N -6.209 108.365 114.554 0.033 0.000 3.607 278 T HA 0.188 nan 4.350 nan 0.000 0.225 278 T C -0.313 174.414 174.700 0.044 0.000 0.904 278 T CA -1.088 61.033 62.100 0.035 0.000 0.962 278 T CB -1.518 67.367 68.868 0.028 0.000 1.221 278 T HN -0.076 8.182 8.240 0.030 0.000 0.641 279 S N 2.733 118.466 115.700 0.054 0.000 2.632 279 S HA 0.070 nan 4.470 nan 0.000 0.267 279 S C -1.412 173.240 174.600 0.086 0.000 1.276 279 S CA 0.370 58.612 58.200 0.070 0.000 0.998 279 S CB 1.297 64.546 63.200 0.082 0.000 0.953 279 S HN -0.270 7.987 8.310 0.053 0.085 0.547 280 N N 1.017 119.780 118.700 0.105 0.000 2.732 280 N HA 0.207 nan 4.740 nan 0.000 0.259 280 N C -0.306 175.330 175.510 0.211 0.000 1.402 280 N CA -0.722 52.416 53.050 0.147 0.000 0.829 280 N CB 1.408 39.967 38.487 0.120 0.000 1.495 280 N HN -0.340 8.097 8.380 0.095 0.000 0.511 281 F N 1.651 121.655 119.950 0.090 0.000 2.065 281 F HA -0.389 nan 4.527 nan 0.000 0.298 281 F C 1.281 177.142 175.800 0.101 0.000 1.112 281 F CA 3.463 61.547 58.000 0.140 0.000 1.212 281 F CB -0.020 39.061 39.000 0.135 0.000 0.975 281 F HN 0.237 8.748 8.300 0.351 0.000 0.476 282 S N -1.870 113.964 115.700 0.224 0.000 2.374 282 S HA -0.465 nan 4.470 nan 0.000 0.227 282 S C 2.276 176.821 174.600 -0.091 0.000 1.037 282 S CA 2.883 61.095 58.200 0.020 0.000 1.024 282 S CB -0.781 62.465 63.200 0.076 0.000 0.861 282 S HN -0.153 8.368 8.310 0.352 0.000 0.456 283 Q N 2.083 121.869 119.800 -0.024 0.000 2.061 283 Q HA -0.290 nan 4.340 nan 0.000 0.204 283 Q C 2.357 178.300 176.000 -0.095 0.000 0.984 283 Q CA 2.818 58.597 55.803 -0.040 0.000 0.846 283 Q CB 0.031 28.781 28.738 0.020 0.000 0.902 283 Q HN -0.193 8.466 8.270 0.039 -0.366 0.421 284 L N -0.406 120.775 121.223 -0.071 0.000 2.083 284 L HA -0.366 nan 4.340 nan 0.000 0.209 284 L C 1.754 178.381 176.870 -0.406 0.000 1.083 284 L CA 2.875 57.681 54.840 -0.056 0.000 0.752 284 L CB -0.277 41.883 42.059 0.168 0.000 0.899 284 L HN -0.069 8.160 8.230 -0.003 0.000 0.433 285 R N -1.532 118.496 120.500 -0.786 0.000 2.115 285 R HA -0.544 nan 4.340 nan 0.000 0.239 285 R C 1.945 177.767 176.300 -0.796 0.000 1.133 285 R CA 3.966 59.255 56.100 -1.352 0.000 0.935 285 R CB -0.587 29.156 30.300 -0.928 0.000 0.853 285 R HN 0.226 8.131 8.270 -0.609 0.000 0.433 286 A N -1.844 120.688 122.820 -0.480 0.000 1.858 286 A HA -0.231 nan 4.320 nan 0.000 0.216 286 A C 1.908 179.265 177.584 -0.377 0.000 1.190 286 A CA 2.872 54.700 52.037 -0.348 0.000 0.617 286 A CB -0.942 17.920 19.000 -0.230 0.000 0.827 286 A HN -0.582 7.325 8.150 -0.405 0.000 0.443 287 A N -1.747 120.879 122.820 -0.324 0.000 1.892 287 A HA -0.390 nan 4.320 nan 0.000 0.218 287 A C 2.092 179.416 177.584 -0.434 0.000 1.188 287 A CA 3.036 54.887 52.037 -0.311 0.000 0.631 287 A CB -0.748 18.201 19.000 -0.085 0.000 0.822 287 A HN -0.067 7.929 8.150 -0.256 0.000 0.447 288 A N -2.079 120.457 122.820 -0.474 0.000 1.897 288 A HA -0.230 nan 4.320 nan 0.000 0.215 288 A C 2.040 179.367 177.584 -0.428 0.000 1.181 288 A CA 3.111 54.793 52.037 -0.591 0.000 0.620 288 A CB -0.491 18.089 19.000 -0.701 0.000 0.821 288 A HN 0.086 7.962 8.150 -0.456 0.000 0.443 289 V N -0.004 119.669 119.914 -0.401 0.000 2.287 289 V HA -0.556 nan 4.120 nan 0.000 0.248 289 V C 2.585 178.503 176.094 -0.292 0.000 1.053 289 V CA 4.640 66.761 62.300 -0.298 0.000 1.027 289 V CB -0.904 30.743 31.823 -0.294 0.000 0.646 289 V HN 0.295 8.195 8.190 -0.483 0.000 0.447 290 Q N -1.352 118.214 119.800 -0.391 0.000 2.084 290 Q HA -0.355 nan 4.340 nan 0.000 0.202 290 Q C 2.402 178.122 176.000 -0.467 0.000 0.978 290 Q CA 2.878 58.406 55.803 -0.459 0.000 0.844 290 Q CB -0.692 27.653 28.738 -0.654 0.000 0.898 290 Q HN 0.585 8.486 8.270 -0.431 0.110 0.426 291 S N 1.282 116.668 115.700 -0.523 0.000 2.359 291 S HA -0.442 nan 4.470 nan 0.000 0.223 291 S C 1.979 176.508 174.600 -0.118 0.000 1.039 291 S CA 4.040 62.121 58.200 -0.200 0.000 1.042 291 S CB -0.483 62.639 63.200 -0.129 0.000 0.915 291 S HN 0.215 8.126 8.310 -0.664 0.000 0.439 292 A N 0.157 122.875 122.820 -0.169 0.000 1.933 292 A HA -0.281 nan 4.320 nan 0.000 0.218 292 A C 1.840 179.390 177.584 -0.056 0.000 1.175 292 A CA 3.110 55.071 52.037 -0.127 0.000 0.628 292 A CB -0.944 17.966 19.000 -0.150 0.000 0.814 292 A HN 0.068 8.079 8.150 -0.232 0.000 0.444 293 T N 1.701 116.207 114.554 -0.079 0.000 2.643 293 T HA -0.435 nan 4.350 nan 0.000 0.264 293 T C 2.034 176.736 174.700 0.003 0.000 1.045 293 T CA 5.065 67.140 62.100 -0.041 0.000 1.155 293 T CB -0.627 68.192 68.868 -0.081 0.000 0.863 293 T HN 0.000 8.082 8.240 -0.138 0.075 0.420 294 D N 1.354 121.753 120.400 -0.003 0.000 2.116 294 D HA -0.248 nan 4.640 nan 0.000 0.193 294 D C 2.011 178.354 176.300 0.072 0.000 0.998 294 D CA 3.212 57.238 54.000 0.044 0.000 0.836 294 D CB -0.188 40.666 40.800 0.090 0.000 0.951 294 D HN -0.292 8.049 8.370 -0.048 0.000 0.449 295 L N -3.230 118.050 121.223 0.095 0.000 2.044 295 L HA -0.236 nan 4.340 nan 0.000 0.205 295 L C 1.526 178.601 176.870 0.342 0.000 1.075 295 L CA 2.673 57.626 54.840 0.188 0.000 0.747 295 L CB 0.879 43.028 42.059 0.151 0.000 0.903 295 L HN -0.305 7.961 8.230 0.059 0.000 0.435 296 Y N -4.280 116.011 120.300 -0.016 0.000 2.738 296 Y HA 0.181 nan 4.550 nan 0.000 0.249 296 Y C -0.544 175.347 175.900 -0.016 0.000 1.153 296 Y CA -0.705 57.387 58.100 -0.013 0.000 1.165 296 Y CB 1.136 39.590 38.460 -0.010 0.000 1.235 296 Y HN -0.087 8.337 8.280 0.239 0.000 0.559 297 G N -0.092 108.776 108.800 0.113 0.000 2.758 297 G HA2 -0.383 nan 3.960 nan 0.000 0.686 297 G HA3 -0.383 nan 3.960 nan 0.000 0.686 297 G C -1.317 173.607 174.900 0.040 0.000 1.389 297 G CA -0.208 44.924 45.100 0.053 0.000 0.845 297 G HN -0.508 7.844 8.290 0.103 0.000 0.572 298 S N -3.302 112.406 115.700 0.013 0.000 2.348 298 S HA -0.101 nan 4.470 nan 0.000 0.219 298 S C 0.889 175.488 174.600 -0.002 0.000 1.033 298 S CA 1.703 59.900 58.200 -0.005 0.000 0.974 298 S CB 0.481 63.672 63.200 -0.015 0.000 0.868 298 S HN 0.137 8.452 8.310 0.009 0.000 0.459 299 T N -1.595 112.962 114.554 0.005 0.000 4.098 299 T HA 0.170 nan 4.350 nan 0.000 0.291 299 T C -0.880 173.834 174.700 0.023 0.000 1.440 299 T CA -1.202 60.903 62.100 0.008 0.000 1.164 299 T CB -2.021 66.850 68.868 0.005 0.000 1.313 299 T HN -0.301 7.942 8.240 0.005 0.000 0.951 300 S N 1.217 116.935 115.700 0.030 0.000 2.503 300 S HA 0.248 nan 4.470 nan 0.000 0.301 300 S C 0.946 175.574 174.600 0.047 0.000 1.087 300 S CA -1.935 56.302 58.200 0.062 0.000 1.042 300 S CB 1.846 65.105 63.200 0.098 0.000 1.043 300 S HN -0.495 7.796 8.310 0.016 0.029 0.489 301 Q N 6.665 126.504 119.800 0.066 0.000 2.234 301 Q HA -0.307 nan 4.340 nan 0.000 0.206 301 Q C 1.475 177.483 176.000 0.013 0.000 0.980 301 Q CA 2.878 58.708 55.803 0.045 0.000 0.869 301 Q CB -0.033 28.742 28.738 0.062 0.000 0.912 301 Q HN 0.735 9.057 8.270 0.086 0.000 0.436 302 E N 0.061 120.255 120.200 -0.010 0.000 2.077 302 E HA -0.297 nan 4.350 nan 0.000 0.193 302 E C 1.972 178.525 176.600 -0.078 0.000 0.989 302 E CA 3.582 59.907 56.400 -0.126 0.000 0.800 302 E CB -0.133 29.361 29.700 -0.343 0.000 0.746 302 E HN -0.581 7.796 8.360 0.057 0.017 0.452 303 V N -0.517 119.370 119.914 -0.045 0.000 2.358 303 V HA -0.297 nan 4.120 nan 0.000 0.246 303 V C 1.888 177.973 176.094 -0.015 0.000 1.047 303 V CA 3.134 65.407 62.300 -0.044 0.000 1.035 303 V CB -0.935 30.863 31.823 -0.042 0.000 0.658 303 V HN -0.718 7.460 8.190 -0.021 0.000 0.452 304 A N -0.654 122.165 122.820 -0.000 0.000 1.873 304 A HA -0.412 nan 4.320 nan 0.000 0.218 304 A C 1.933 179.535 177.584 0.031 0.000 1.193 304 A CA 3.580 55.626 52.037 0.016 0.000 0.629 304 A CB -0.906 18.105 19.000 0.018 0.000 0.826 304 A HN 0.176 8.327 8.150 0.001 0.000 0.447 305 S N -2.104 113.611 115.700 0.025 0.000 2.368 305 S HA -0.222 nan 4.470 nan 0.000 0.225 305 S C 2.426 177.070 174.600 0.074 0.000 1.030 305 S CA 3.072 61.294 58.200 0.036 0.000 0.999 305 S CB -0.124 63.084 63.200 0.014 0.000 0.844 305 S HN 0.093 8.300 8.310 0.010 0.109 0.459 306 V N 2.774 122.738 119.914 0.084 0.000 2.233 306 V HA -0.511 nan 4.120 nan 0.000 0.247 306 V C 1.765 178.051 176.094 0.320 0.000 1.050 306 V CA 4.634 67.049 62.300 0.191 0.000 1.010 306 V CB -0.709 31.163 31.823 0.082 0.000 0.637 306 V HN -0.044 8.166 8.190 0.034 0.000 0.444 307 K N -1.959 118.546 120.400 0.174 0.000 2.020 307 K HA -0.507 nan 4.320 nan 0.000 0.212 307 K C 2.315 179.042 176.600 0.212 0.000 1.050 307 K CA 3.717 60.102 56.287 0.163 0.000 0.929 307 K CB -0.401 32.128 32.500 0.050 0.000 0.714 307 K HN 0.027 8.324 8.250 0.079 0.000 0.443 308 Q N -1.821 118.060 119.800 0.135 0.000 2.133 308 Q HA -0.409 nan 4.340 nan 0.000 0.208 308 Q C 2.203 178.264 176.000 0.102 0.000 0.991 308 Q CA 3.028 58.892 55.803 0.102 0.000 0.867 308 Q CB -0.333 28.444 28.738 0.064 0.000 0.911 308 Q HN -0.099 8.231 8.270 0.101 0.000 0.417 309 A N -0.429 122.443 122.820 0.086 0.000 1.851 309 A HA -0.294 nan 4.320 nan 0.000 0.216 309 A C 2.086 179.635 177.584 -0.057 0.000 1.195 309 A CA 2.929 54.944 52.037 -0.036 0.000 0.622 309 A CB -0.988 17.929 19.000 -0.139 0.000 0.831 309 A HN -0.509 7.712 8.150 0.119 0.000 0.444 310 F N -3.024 116.983 119.950 0.095 0.000 2.126 310 F HA -0.438 nan 4.527 nan 0.000 0.299 310 F C 2.276 178.223 175.800 0.245 0.000 1.096 310 F CA 4.314 62.399 58.000 0.141 0.000 1.255 310 F CB -0.496 38.446 39.000 -0.096 0.000 0.997 310 F HN -0.639 7.823 8.300 0.269 0.000 0.479 311 D N -0.699 119.889 120.400 0.314 0.000 2.117 311 D HA -0.347 nan 4.640 nan 0.000 0.197 311 D C 1.713 178.104 176.300 0.152 0.000 0.987 311 D CA 3.430 57.555 54.000 0.208 0.000 0.829 311 D CB -0.357 40.527 40.800 0.141 0.000 0.961 311 D HN 0.029 8.577 8.370 0.296 0.000 0.460 312 A N -1.101 121.788 122.820 0.115 0.000 1.877 312 A HA -0.228 nan 4.320 nan 0.000 0.216 312 A C 2.131 179.753 177.584 0.063 0.000 1.186 312 A CA 2.955 55.033 52.037 0.068 0.000 0.620 312 A CB -0.204 18.819 19.000 0.039 0.000 0.822 312 A HN -0.117 8.099 8.150 0.110 0.000 0.443 313 V N -2.075 117.895 119.914 0.094 0.000 2.287 313 V HA -0.403 nan 4.120 nan 0.000 0.248 313 V C 2.379 178.478 176.094 0.009 0.000 1.053 313 V CA 3.335 65.674 62.300 0.064 0.000 1.027 313 V CB -0.888 31.034 31.823 0.165 0.000 0.646 313 V HN -0.224 8.035 8.190 0.115 0.000 0.447 314 G N -3.265 105.597 108.800 0.104 0.000 2.559 314 G HA2 -0.199 nan 3.960 nan 0.000 0.216 314 G HA3 -0.199 nan 3.960 nan 0.000 0.216 314 G C 0.036 174.948 174.900 0.021 0.000 1.126 314 G CA 1.404 46.534 45.100 0.049 0.000 0.778 314 G HN -0.120 8.313 8.290 0.239 0.000 0.543 315 V N -0.865 119.065 119.914 0.028 0.000 2.743 315 V HA 0.090 nan 4.120 nan 0.000 0.237 315 V C 0.207 176.300 176.094 -0.002 0.000 1.113 315 V CA 0.710 63.020 62.300 0.017 0.000 1.141 315 V CB 0.929 32.770 31.823 0.030 0.000 0.873 315 V HN -0.608 7.425 8.190 0.039 0.181 0.486 316 K N 0.000 120.398 120.400 -0.004 0.000 0.000 316 K HA 0.000 nan 4.320 nan 0.000 0.000 316 K CA 0.000 56.280 56.287 -0.012 0.000 0.000 316 K CB 0.000 32.484 32.500 -0.027 0.000 0.000 316 K HN 0.000 8.253 8.250 0.004 0.000 0.000