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 2zvo_1_B DATA FIRST_RESID 250 DATA SEQUENCE GMQLEDLRQQ LQQAEEALVA KQELIDKLKE EAAQHAIVME TVPVLKAQAD DATA SEQUENCE IYKADFQAER HAREKLVEKK EYLQEQLEQL QREFNKLK 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 250 G HA2 0.000 nan 3.960 nan 0.000 0.244 250 G HA3 0.000 4.010 3.960 0.083 0.000 0.244 250 G C 0.000 174.900 174.900 -0.000 0.000 0.946 250 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 251 M N -0.682 118.917 119.600 -0.001 0.000 2.842 251 M HA -0.379 4.151 4.480 0.083 0.000 0.161 251 M C 1.920 178.219 176.300 -0.001 0.000 0.678 251 M CA 2.361 57.661 55.300 -0.001 0.000 0.612 251 M CB -0.447 32.153 32.600 -0.001 0.000 2.232 251 M HN 0.611 nan 8.290 nan 0.000 0.271 252 Q N 0.552 120.352 119.800 -0.001 0.000 2.250 252 Q HA 0.076 4.466 4.340 0.083 0.000 0.200 252 Q C 1.544 177.544 176.000 -0.001 0.000 0.941 252 Q CA 1.424 57.226 55.803 -0.001 0.000 0.872 252 Q CB -0.113 28.624 28.738 -0.001 0.000 0.965 252 Q HN 0.719 nan 8.270 nan 0.000 0.480 253 L N 1.135 122.358 121.223 -0.001 0.000 2.017 253 L HA -0.175 4.215 4.340 0.083 0.000 0.208 253 L C 1.837 178.706 176.870 -0.001 0.000 1.073 253 L CA 2.815 57.655 54.840 -0.001 0.000 0.745 253 L CB -0.886 41.173 42.059 -0.001 0.000 0.894 253 L HN 0.578 nan 8.230 nan 0.000 0.432 254 E N -1.481 118.718 120.200 -0.001 0.000 2.285 254 E HA -0.194 4.206 4.350 0.083 0.000 0.194 254 E C 1.320 177.920 176.600 -0.001 0.000 0.997 254 E CA 0.933 57.333 56.400 -0.001 0.000 0.845 254 E CB -0.249 29.450 29.700 -0.001 0.000 0.782 254 E HN 0.366 nan 8.360 nan 0.000 0.491 255 D N 0.532 120.932 120.400 -0.001 0.000 2.347 255 D HA 0.025 4.715 4.640 0.083 0.000 0.215 255 D C 1.744 178.044 176.300 -0.001 0.000 0.976 255 D CA 0.475 54.474 54.000 -0.001 0.000 0.884 255 D CB 0.283 41.083 40.800 -0.001 0.000 0.915 255 D HN 0.297 nan 8.370 nan 0.000 0.526 256 L N 0.284 121.507 121.223 -0.001 0.000 2.200 256 L HA 0.042 4.432 4.340 0.083 0.000 0.200 256 L C 2.434 179.303 176.870 -0.001 0.000 1.072 256 L CA 0.434 55.274 54.840 -0.001 0.000 0.787 256 L CB -0.075 41.984 42.059 -0.001 0.000 0.957 256 L HN -0.030 nan 8.230 nan 0.000 0.459 257 R N -0.159 120.340 120.500 -0.001 0.000 2.236 257 R HA -0.128 4.262 4.340 0.083 0.000 0.208 257 R C 1.880 178.179 176.300 -0.001 0.000 1.036 257 R CA 0.737 56.836 56.100 -0.001 0.000 1.001 257 R CB -0.304 29.995 30.300 -0.001 0.000 0.896 257 R HN 0.388 nan 8.270 nan 0.000 0.464 258 Q N 0.472 120.272 119.800 -0.001 0.000 2.331 258 Q HA -0.083 4.307 4.340 0.083 0.000 0.203 258 Q C 1.495 177.495 176.000 -0.001 0.000 0.944 258 Q CA 0.851 56.653 55.803 -0.001 0.000 0.892 258 Q CB 0.359 29.096 28.738 -0.001 0.000 0.983 258 Q HN 0.253 nan 8.270 nan 0.000 0.482 259 Q N -0.211 119.588 119.800 -0.001 0.000 2.376 259 Q HA 0.013 4.403 4.340 0.083 0.000 0.206 259 Q C 1.596 177.595 176.000 -0.001 0.000 0.921 259 Q CA 0.367 56.169 55.803 -0.001 0.000 0.911 259 Q CB 0.208 28.945 28.738 -0.001 0.000 1.032 259 Q HN 0.367 nan 8.270 nan 0.000 0.510 260 L N 0.069 121.292 121.223 -0.001 0.000 2.049 260 L HA -0.024 4.366 4.340 0.083 0.000 0.203 260 L C 2.250 179.119 176.870 -0.001 0.000 1.074 260 L CA 1.878 56.717 54.840 -0.001 0.000 0.749 260 L CB -0.599 41.459 42.059 -0.001 0.000 0.907 260 L HN 0.274 nan 8.230 nan 0.000 0.439 261 Q N -0.751 119.049 119.800 -0.001 0.000 2.135 261 Q HA -0.313 4.077 4.340 0.083 0.000 0.204 261 Q C 2.312 178.311 176.000 -0.001 0.000 0.981 261 Q CA 2.177 57.979 55.803 -0.001 0.000 0.856 261 Q CB -0.200 28.538 28.738 -0.001 0.000 0.902 261 Q HN 0.709 nan 8.270 nan 0.000 0.425 262 Q N -0.770 119.030 119.800 -0.001 0.000 2.119 262 Q HA -0.130 4.260 4.340 0.083 0.000 0.201 262 Q C 1.808 177.807 176.000 -0.001 0.000 0.972 262 Q CA 1.402 57.205 55.803 -0.001 0.000 0.847 262 Q CB -0.125 28.612 28.738 -0.001 0.000 0.903 262 Q HN 0.511 nan 8.270 nan 0.000 0.433 263 A N 0.112 122.931 122.820 -0.001 0.000 2.016 263 A HA -0.116 4.254 4.320 0.083 0.000 0.217 263 A C 1.604 179.187 177.584 -0.001 0.000 1.162 263 A CA 1.049 53.085 52.037 -0.001 0.000 0.662 263 A CB -0.165 18.835 19.000 -0.001 0.000 0.812 263 A HN 0.418 nan 8.150 nan 0.000 0.450 264 E N -0.324 119.875 120.200 -0.001 0.000 2.170 264 E HA -0.099 4.301 4.350 0.083 0.000 0.191 264 E C 1.792 178.392 176.600 -0.001 0.000 0.981 264 E CA 0.670 57.070 56.400 -0.001 0.000 0.830 264 E CB -0.058 29.642 29.700 -0.001 0.000 0.775 264 E HN 0.680 nan 8.360 nan 0.000 0.470 265 E N 0.955 121.155 120.200 -0.001 0.000 2.031 265 E HA -0.192 4.208 4.350 0.083 0.000 0.193 265 E C 2.149 178.748 176.600 -0.001 0.000 0.994 265 E CA 0.975 57.374 56.400 -0.001 0.000 0.800 265 E CB -0.125 29.574 29.700 -0.001 0.000 0.752 265 E HN 0.181 nan 8.360 nan 0.000 0.447 266 A N 1.161 123.980 122.820 -0.001 0.000 1.978 266 A HA -0.175 4.195 4.320 0.083 0.000 0.220 266 A C 2.167 179.750 177.584 -0.002 0.000 1.170 266 A CA 1.073 53.109 52.037 -0.002 0.000 0.636 266 A CB -0.618 18.381 19.000 -0.002 0.000 0.810 266 A HN 0.150 nan 8.150 nan 0.000 0.448 267 L N -0.721 120.501 121.223 -0.002 0.000 2.141 267 L HA -0.145 4.245 4.340 0.083 0.000 0.209 267 L C 2.453 179.322 176.870 -0.002 0.000 1.094 267 L CA 0.838 55.677 54.840 -0.002 0.000 0.763 267 L CB -0.476 41.583 42.059 -0.001 0.000 0.908 267 L HN 0.260 nan 8.230 nan 0.000 0.437 268 V N -0.030 119.883 119.914 -0.001 0.000 2.307 268 V HA -0.258 3.912 4.120 0.083 0.000 0.245 268 V C 2.718 178.811 176.094 -0.001 0.000 1.045 268 V CA 1.850 64.150 62.300 -0.001 0.000 1.024 268 V CB -0.866 30.956 31.823 -0.001 0.000 0.651 268 V HN 0.467 nan 8.190 nan 0.000 0.449 269 A N -0.333 122.486 122.820 -0.002 0.000 1.873 269 A HA -0.187 4.183 4.320 0.083 0.000 0.215 269 A C 2.196 179.778 177.584 -0.002 0.000 1.186 269 A CA 1.816 53.852 52.037 -0.002 0.000 0.616 269 A CB -0.503 18.495 19.000 -0.002 0.000 0.823 269 A HN 0.413 nan 8.150 nan 0.000 0.442 270 K N -0.415 119.984 120.400 -0.003 0.000 2.127 270 K HA -0.218 4.152 4.320 0.083 0.000 0.208 270 K C 2.211 178.809 176.600 -0.003 0.000 1.047 270 K CA 1.980 58.265 56.287 -0.003 0.000 0.927 270 K CB -0.273 32.225 32.500 -0.003 0.000 0.716 270 K HN 0.579 nan 8.250 nan 0.000 0.450 271 Q N 0.505 120.303 119.800 -0.002 0.000 2.062 271 Q HA -0.080 4.310 4.340 0.083 0.000 0.196 271 Q C 1.903 177.902 176.000 -0.002 0.000 0.967 271 Q CA 1.679 57.481 55.803 -0.002 0.000 0.832 271 Q CB -0.117 28.620 28.738 -0.001 0.000 0.899 271 Q HN 0.386 nan 8.270 nan 0.000 0.442 272 E N -0.115 120.084 120.200 -0.002 0.000 2.048 272 E HA -0.265 4.135 4.350 0.083 0.000 0.202 272 E C 1.951 178.549 176.600 -0.002 0.000 1.021 272 E CA 1.646 58.046 56.400 -0.001 0.000 0.825 272 E CB -0.411 29.288 29.700 -0.001 0.000 0.756 272 E HN 0.460 nan 8.360 nan 0.000 0.454 273 L N 0.684 121.905 121.223 -0.003 0.000 2.127 273 L HA -0.207 4.183 4.340 0.083 0.000 0.211 273 L C 2.273 179.140 176.870 -0.004 0.000 1.089 273 L CA 0.768 55.605 54.840 -0.004 0.000 0.757 273 L CB -0.108 41.949 42.059 -0.004 0.000 0.899 273 L HN 0.297 nan 8.230 nan 0.000 0.434 274 I N -0.218 120.350 120.570 -0.004 0.000 2.193 274 I HA -0.247 3.973 4.170 0.083 0.000 0.240 274 I C 2.106 178.221 176.117 -0.003 0.000 1.084 274 I CA 1.305 62.603 61.300 -0.004 0.000 1.365 274 I CB -1.169 36.828 38.000 -0.003 0.000 1.064 274 I HN 0.310 nan 8.210 nan 0.000 0.410 275 D N 0.878 121.277 120.400 -0.002 0.000 2.104 275 D HA -0.217 4.473 4.640 0.083 0.000 0.194 275 D C 2.116 178.417 176.300 0.001 0.000 0.994 275 D CA 1.202 55.202 54.000 -0.000 0.000 0.830 275 D CB -0.303 40.497 40.800 0.000 0.000 0.959 275 D HN 0.255 nan 8.370 nan 0.000 0.452 276 K N 0.326 120.726 120.400 -0.000 0.000 2.032 276 K HA -0.095 4.275 4.320 0.083 0.000 0.209 276 K C 2.181 178.781 176.600 -0.001 0.000 1.048 276 K CA 0.764 57.051 56.287 0.000 0.000 0.927 276 K CB -0.328 32.172 32.500 -0.001 0.000 0.712 276 K HN 0.084 nan 8.250 nan 0.000 0.441 277 L N 0.610 121.831 121.223 -0.004 0.000 2.362 277 L HA -0.149 4.241 4.340 0.083 0.000 0.219 277 L C 2.100 178.966 176.870 -0.007 0.000 1.134 277 L CA 1.001 55.836 54.840 -0.008 0.000 0.807 277 L CB 0.015 42.067 42.059 -0.012 0.000 0.927 277 L HN 0.184 nan 8.230 nan 0.000 0.447 278 K N -0.366 120.034 120.400 -0.001 0.000 2.099 278 K HA -0.115 4.255 4.320 0.083 0.000 0.203 278 K C 1.890 178.496 176.600 0.009 0.000 1.047 278 K CA 1.144 57.432 56.287 0.002 0.000 0.963 278 K CB 0.064 32.565 32.500 0.002 0.000 0.759 278 K HN 0.392 nan 8.250 nan 0.000 0.451 279 E N 1.321 121.526 120.200 0.009 0.000 2.209 279 E HA -0.229 4.171 4.350 0.083 0.000 0.196 279 E C 1.434 178.047 176.600 0.020 0.000 0.993 279 E CA 1.285 57.692 56.400 0.013 0.000 0.819 279 E CB -0.085 29.620 29.700 0.010 0.000 0.745 279 E HN 0.319 nan 8.360 nan 0.000 0.477 280 E N 0.681 120.892 120.200 0.018 0.000 2.107 280 E HA -0.079 4.321 4.350 0.083 0.000 0.191 280 E C 2.126 178.753 176.600 0.044 0.000 0.982 280 E CA 0.845 57.260 56.400 0.026 0.000 0.809 280 E CB -0.062 29.644 29.700 0.010 0.000 0.756 280 E HN 0.441 nan 8.360 nan 0.000 0.459 281 A N 1.160 123.996 122.820 0.026 0.000 1.968 281 A HA -0.002 4.368 4.320 0.083 0.000 0.217 281 A C 2.266 179.904 177.584 0.090 0.000 1.169 281 A CA 1.405 53.464 52.037 0.036 0.000 0.638 281 A CB -0.285 18.715 19.000 0.001 0.000 0.812 281 A HN 0.272 nan 8.150 nan 0.000 0.446 282 A N -0.844 122.011 122.820 0.058 0.000 1.930 282 A HA -0.059 4.311 4.320 0.083 0.000 0.215 282 A C 2.085 179.699 177.584 0.049 0.000 1.176 282 A CA 1.392 53.459 52.037 0.050 0.000 0.632 282 A CB -0.403 18.614 19.000 0.028 0.000 0.819 282 A HN 0.576 nan 8.150 nan 0.000 0.445 283 Q N -1.073 118.757 119.800 0.051 0.000 1.993 283 Q HA -0.223 4.167 4.340 0.083 0.000 0.202 283 Q C 2.166 178.196 176.000 0.050 0.000 0.984 283 Q CA 1.683 57.511 55.803 0.041 0.000 0.837 283 Q CB -0.442 28.320 28.738 0.039 0.000 0.902 283 Q HN 0.872 nan 8.270 nan 0.000 0.423 284 H N 0.286 119.353 119.070 -0.004 0.000 2.400 284 H HA -0.196 4.410 4.556 0.083 0.000 0.295 284 H C 1.687 177.012 175.328 -0.006 0.000 1.118 284 H CA 1.758 57.802 56.048 -0.005 0.000 1.256 284 H CB 0.014 29.773 29.762 -0.005 0.000 1.365 284 H HN 0.317 nan 8.280 nan 0.000 0.502 285 A N 1.736 124.589 122.820 0.056 0.000 1.908 285 A HA -0.133 4.237 4.320 0.083 0.000 0.218 285 A C 2.635 180.162 177.584 -0.094 0.000 1.181 285 A CA 1.555 53.585 52.037 -0.012 0.000 0.627 285 A CB -0.543 18.489 19.000 0.054 0.000 0.818 285 A HN 0.414 nan 8.150 nan 0.000 0.445 286 I N -0.128 120.403 120.570 -0.066 0.000 2.163 286 I HA -0.195 4.025 4.170 0.083 0.000 0.243 286 I C 2.518 178.579 176.117 -0.094 0.000 1.085 286 I CA 1.226 62.490 61.300 -0.061 0.000 1.347 286 I CB -1.634 36.345 38.000 -0.036 0.000 1.044 286 I HN 0.138 nan 8.210 nan 0.000 0.408 287 V N 0.600 120.434 119.914 -0.134 0.000 2.332 287 V HA -0.287 3.883 4.120 0.083 0.000 0.248 287 V C 2.669 178.653 176.094 -0.184 0.000 1.055 287 V CA 1.523 63.732 62.300 -0.151 0.000 1.038 287 V CB -0.500 31.226 31.823 -0.163 0.000 0.651 287 V HN 0.332 nan 8.190 nan 0.000 0.450 288 M N -0.096 119.335 119.600 -0.282 0.000 2.358 288 M HA -0.126 4.404 4.480 0.083 0.000 0.264 288 M C 2.096 178.330 176.300 -0.110 0.000 1.064 288 M CA 1.497 56.668 55.300 -0.216 0.000 1.093 288 M CB -1.178 31.275 32.600 -0.245 0.000 1.401 288 M HN 0.588 nan 8.290 nan 0.000 0.440 289 E N 0.244 120.388 120.200 -0.093 0.000 2.478 289 E HA -0.092 4.308 4.350 0.083 0.000 0.198 289 E C 1.485 178.053 176.600 -0.052 0.000 1.046 289 E CA 1.518 57.884 56.400 -0.057 0.000 0.870 289 E CB -0.287 29.386 29.700 -0.045 0.000 0.818 289 E HN 0.490 nan 8.360 nan 0.000 0.527 290 T N -2.857 111.659 114.554 -0.063 0.000 3.022 290 T HA 0.041 4.441 4.350 0.083 0.000 0.250 290 T C 1.767 176.434 174.700 -0.055 0.000 1.060 290 T CA 0.399 62.467 62.100 -0.054 0.000 1.013 290 T CB -0.215 68.621 68.868 -0.053 0.000 0.982 290 T HN 0.133 nan 8.240 nan 0.000 0.508 291 V N 0.627 120.506 119.914 -0.058 0.000 2.626 291 V HA 0.107 4.277 4.120 0.083 0.000 0.252 291 V C -0.209 175.857 176.094 -0.047 0.000 1.067 291 V CA 0.827 63.096 62.300 -0.052 0.000 1.081 291 V CB -1.741 30.054 31.823 -0.047 0.000 0.686 291 V HN 0.322 nan 8.190 nan 0.000 0.468 292 P HA -0.060 nan 4.420 nan 0.000 0.220 292 P C 1.855 179.129 177.300 -0.042 0.000 1.148 292 P CA 1.554 64.632 63.100 -0.036 0.000 0.803 292 P CB -0.007 31.676 31.700 -0.029 0.000 0.782 293 V N -0.337 119.549 119.914 -0.047 0.000 2.331 293 V HA -0.155 4.015 4.120 0.083 0.000 0.242 293 V C 2.671 178.718 176.094 -0.077 0.000 1.034 293 V CA 1.113 63.380 62.300 -0.054 0.000 1.027 293 V CB -1.403 30.391 31.823 -0.047 0.000 0.667 293 V HN -0.057 nan 8.190 nan 0.000 0.457 294 L N 0.225 121.400 121.223 -0.080 0.000 2.021 294 L HA -0.234 4.156 4.340 0.083 0.000 0.215 294 L C 2.442 179.245 176.870 -0.111 0.000 1.074 294 L CA 1.977 56.755 54.840 -0.104 0.000 0.760 294 L CB -0.917 41.093 42.059 -0.083 0.000 0.889 294 L HN 0.284 nan 8.230 nan 0.000 0.433 295 K N -1.140 119.213 120.400 -0.079 0.000 2.009 295 K HA -0.194 4.176 4.320 0.083 0.000 0.210 295 K C 2.121 178.676 176.600 -0.074 0.000 1.049 295 K CA 1.528 57.774 56.287 -0.068 0.000 0.929 295 K CB -0.438 32.034 32.500 -0.047 0.000 0.714 295 K HN 0.364 nan 8.250 nan 0.000 0.440 296 A N 1.191 123.969 122.820 -0.069 0.000 1.940 296 A HA -0.267 4.103 4.320 0.083 0.000 0.219 296 A C 2.090 179.619 177.584 -0.092 0.000 1.176 296 A CA 1.551 53.551 52.037 -0.060 0.000 0.631 296 A CB -0.509 18.463 19.000 -0.045 0.000 0.814 296 A HN 0.372 nan 8.150 nan 0.000 0.446 297 Q N -0.904 118.800 119.800 -0.161 0.000 2.119 297 Q HA -0.106 4.284 4.340 0.083 0.000 0.201 297 Q C 2.290 178.052 176.000 -0.398 0.000 0.972 297 Q CA 1.191 56.803 55.803 -0.317 0.000 0.847 297 Q CB -0.305 28.184 28.738 -0.415 0.000 0.903 297 Q HN 0.670 nan 8.270 nan 0.000 0.433 298 A N 1.187 123.859 122.820 -0.247 0.000 1.908 298 A HA -0.236 4.134 4.320 0.083 0.000 0.218 298 A C 1.570 179.133 177.584 -0.035 0.000 1.181 298 A CA 1.916 53.872 52.037 -0.135 0.000 0.627 298 A CB -0.489 18.458 19.000 -0.088 0.000 0.818 298 A HN 0.398 nan 8.150 nan 0.000 0.445 299 D N 0.099 120.480 120.400 -0.032 0.000 2.097 299 D HA -0.113 4.577 4.640 0.083 0.000 0.197 299 D C 1.941 178.277 176.300 0.060 0.000 0.984 299 D CA 1.004 55.013 54.000 0.014 0.000 0.826 299 D CB -0.361 40.440 40.800 0.001 0.000 0.973 299 D HN 0.321 nan 8.370 nan 0.000 0.460 300 I N 0.674 121.280 120.570 0.060 0.000 2.127 300 I HA -0.287 3.933 4.170 0.083 0.000 0.241 300 I C 2.452 178.729 176.117 0.267 0.000 1.075 300 I CA 1.241 62.622 61.300 0.136 0.000 1.334 300 I CB -1.519 36.563 38.000 0.136 0.000 1.040 300 I HN 0.165 nan 8.210 nan 0.000 0.405 301 Y N 0.974 121.291 120.300 0.029 0.000 2.097 301 Y HA -0.357 4.244 4.550 0.084 0.000 0.282 301 Y C 2.859 178.806 175.900 0.078 0.000 1.152 301 Y CA 1.626 59.752 58.100 0.043 0.000 1.136 301 Y CB -0.343 38.127 38.460 0.017 0.000 0.975 301 Y HN 0.156 nan 8.280 nan 0.000 0.498 302 K N 0.583 121.123 120.400 0.234 0.000 2.044 302 K HA -0.251 4.119 4.320 0.083 0.000 0.210 302 K C 2.240 178.985 176.600 0.241 0.000 1.049 302 K CA 1.452 57.847 56.287 0.179 0.000 0.927 302 K CB -0.369 32.185 32.500 0.089 0.000 0.713 302 K HN 0.256 nan 8.250 nan 0.000 0.443 303 A N 1.335 124.254 122.820 0.165 0.000 1.902 303 A HA -0.202 4.168 4.320 0.083 0.000 0.217 303 A C 1.701 179.353 177.584 0.113 0.000 1.181 303 A CA 2.108 54.218 52.037 0.122 0.000 0.623 303 A CB -0.721 18.328 19.000 0.081 0.000 0.818 303 A HN 0.457 nan 8.150 nan 0.000 0.443 304 D N -1.073 119.402 120.400 0.125 0.000 2.149 304 D HA -0.144 4.546 4.640 0.083 0.000 0.198 304 D C 1.555 177.913 176.300 0.097 0.000 0.990 304 D CA 1.418 55.468 54.000 0.084 0.000 0.839 304 D CB -0.431 40.405 40.800 0.059 0.000 0.948 304 D HN 0.567 nan 8.370 nan 0.000 0.460 305 F N 1.396 121.350 119.950 0.007 0.000 2.146 305 F HA -0.125 4.452 4.527 0.084 0.000 0.298 305 F C 2.122 177.929 175.800 0.013 0.000 1.096 305 F CA 1.274 59.276 58.000 0.003 0.000 1.275 305 F CB -0.230 38.778 39.000 0.013 0.000 1.008 305 F HN -0.119 nan 8.300 nan 0.000 0.480 306 Q N 0.445 120.224 119.800 -0.036 0.000 2.167 306 Q HA -0.104 4.286 4.340 0.083 0.000 0.202 306 Q C 2.465 178.360 176.000 -0.175 0.000 0.970 306 Q CA 1.197 56.892 55.803 -0.181 0.000 0.855 306 Q CB -0.421 28.335 28.738 0.030 0.000 0.911 306 Q HN 0.581 nan 8.270 nan 0.000 0.438 307 A N 1.274 124.038 122.820 -0.093 0.000 1.898 307 A HA -0.191 4.179 4.320 0.083 0.000 0.216 307 A C 1.917 179.454 177.584 -0.078 0.000 1.181 307 A CA 1.167 53.172 52.037 -0.054 0.000 0.620 307 A CB -0.209 18.778 19.000 -0.022 0.000 0.819 307 A HN 0.173 nan 8.150 nan 0.000 0.442 308 E N -0.336 119.782 120.200 -0.136 0.000 2.110 308 E HA -0.201 4.199 4.350 0.083 0.000 0.193 308 E C 2.106 178.589 176.600 -0.195 0.000 0.988 308 E CA 1.320 57.630 56.400 -0.150 0.000 0.804 308 E CB -0.314 29.295 29.700 -0.152 0.000 0.745 308 E HN 0.677 nan 8.360 nan 0.000 0.458 309 R N -0.067 120.236 120.500 -0.328 0.000 2.073 309 R HA -0.153 4.237 4.340 0.083 0.000 0.234 309 R C 2.300 178.558 176.300 -0.071 0.000 1.134 309 R CA 1.564 57.499 56.100 -0.274 0.000 0.952 309 R CB -0.303 29.742 30.300 -0.424 0.000 0.850 309 R HN 0.127 nan 8.270 nan 0.000 0.433 310 H N -0.348 118.631 119.070 -0.153 0.000 2.395 310 H HA 0.165 4.771 4.556 0.085 0.000 0.299 310 H C 1.694 176.976 175.328 -0.076 0.000 1.070 310 H CA 1.499 57.492 56.048 -0.093 0.000 1.356 310 H CB -0.184 29.536 29.762 -0.071 0.000 1.401 310 H HN 0.398 nan 8.280 nan 0.000 0.524 311 A N 0.695 123.512 122.820 -0.005 0.000 1.883 311 A HA -0.229 4.141 4.320 0.083 0.000 0.217 311 A C 2.392 179.935 177.584 -0.068 0.000 1.186 311 A CA 1.813 53.824 52.037 -0.044 0.000 0.624 311 A CB -0.647 18.331 19.000 -0.036 0.000 0.822 311 A HN 0.431 nan 8.150 nan 0.000 0.444 312 R N -0.254 120.202 120.500 -0.072 0.000 2.096 312 R HA -0.222 4.168 4.340 0.083 0.000 0.240 312 R C 2.084 178.336 176.300 -0.081 0.000 1.139 312 R CA 2.114 58.171 56.100 -0.070 0.000 0.952 312 R CB -0.316 29.939 30.300 -0.076 0.000 0.854 312 R HN 0.708 nan 8.270 nan 0.000 0.436 313 E N -0.097 120.036 120.200 -0.112 0.000 2.106 313 E HA -0.174 4.226 4.350 0.083 0.000 0.192 313 E C 1.990 178.494 176.600 -0.161 0.000 0.984 313 E CA 0.981 57.294 56.400 -0.147 0.000 0.806 313 E CB 0.043 29.606 29.700 -0.229 0.000 0.750 313 E HN 0.231 nan 8.360 nan 0.000 0.458 314 K N 0.570 120.862 120.400 -0.181 0.000 2.103 314 K HA -0.145 4.225 4.320 0.083 0.000 0.207 314 K C 1.989 178.536 176.600 -0.090 0.000 1.048 314 K CA 0.966 57.166 56.287 -0.146 0.000 0.930 314 K CB 0.012 32.439 32.500 -0.122 0.000 0.716 314 K HN 0.145 nan 8.250 nan 0.000 0.444 315 L N -0.042 121.138 121.223 -0.071 0.000 2.209 315 L HA -0.095 4.295 4.340 0.083 0.000 0.207 315 L C 2.275 179.124 176.870 -0.035 0.000 1.094 315 L CA 0.224 55.036 54.840 -0.046 0.000 0.790 315 L CB -0.219 41.818 42.059 -0.038 0.000 0.932 315 L HN -0.071 nan 8.230 nan 0.000 0.447 316 V N 0.358 120.247 119.914 -0.043 0.000 2.392 316 V HA -0.319 3.851 4.120 0.083 0.000 0.249 316 V C 2.527 178.609 176.094 -0.020 0.000 1.059 316 V CA 2.069 64.351 62.300 -0.030 0.000 1.051 316 V CB -0.328 31.474 31.823 -0.035 0.000 0.658 316 V HN 0.507 nan 8.190 nan 0.000 0.455 317 E N 0.042 120.221 120.200 -0.036 0.000 2.031 317 E HA -0.254 4.146 4.350 0.083 0.000 0.193 317 E C 2.319 178.927 176.600 0.015 0.000 0.994 317 E CA 1.507 57.894 56.400 -0.023 0.000 0.800 317 E CB -0.064 29.600 29.700 -0.061 0.000 0.752 317 E HN 0.560 nan 8.360 nan 0.000 0.447 318 K N 0.612 121.011 120.400 -0.002 0.000 2.009 318 K HA -0.186 4.184 4.320 0.083 0.000 0.210 318 K C 2.348 178.998 176.600 0.083 0.000 1.049 318 K CA 1.309 57.614 56.287 0.031 0.000 0.929 318 K CB -0.215 32.282 32.500 -0.005 0.000 0.714 318 K HN -0.016 nan 8.250 nan 0.000 0.440 319 K N 1.893 122.317 120.400 0.039 0.000 2.074 319 K HA -0.251 4.119 4.320 0.083 0.000 0.209 319 K C 1.822 178.445 176.600 0.037 0.000 1.048 319 K CA 1.844 58.150 56.287 0.031 0.000 0.926 319 K CB -0.066 32.438 32.500 0.007 0.000 0.713 319 K HN 0.141 nan 8.250 nan 0.000 0.444 320 E N -0.967 119.259 120.200 0.043 0.000 2.204 320 E HA -0.167 4.233 4.350 0.083 0.000 0.194 320 E C 1.881 178.515 176.600 0.057 0.000 0.989 320 E CA 0.786 57.208 56.400 0.037 0.000 0.824 320 E CB -0.188 29.531 29.700 0.031 0.000 0.756 320 E HN 0.421 nan 8.360 nan 0.000 0.477 321 Y N 0.298 120.584 120.300 -0.023 0.000 2.176 321 Y HA -0.079 4.520 4.550 0.081 0.000 0.291 321 Y C 1.690 177.578 175.900 -0.020 0.000 1.122 321 Y CA 1.389 59.477 58.100 -0.021 0.000 1.128 321 Y CB -0.043 38.404 38.460 -0.021 0.000 1.005 321 Y HN -0.021 nan 8.280 nan 0.000 0.509 322 L N 0.050 121.314 121.223 0.069 0.000 2.017 322 L HA -0.234 4.156 4.340 0.083 0.000 0.208 322 L C 2.425 179.237 176.870 -0.098 0.000 1.073 322 L CA 1.863 56.691 54.840 -0.021 0.000 0.745 322 L CB -0.751 41.344 42.059 0.061 0.000 0.894 322 L HN 0.251 nan 8.230 nan 0.000 0.432 323 Q N 0.174 119.937 119.800 -0.062 0.000 2.364 323 Q HA -0.214 4.176 4.340 0.083 0.000 0.209 323 Q C 1.945 177.886 176.000 -0.098 0.000 0.977 323 Q CA 1.269 57.031 55.803 -0.067 0.000 0.885 323 Q CB 0.061 28.775 28.738 -0.040 0.000 0.941 323 Q HN 0.406 nan 8.270 nan 0.000 0.464 324 E N -1.154 118.957 120.200 -0.148 0.000 2.190 324 E HA -0.122 4.278 4.350 0.083 0.000 0.191 324 E C 1.648 178.118 176.600 -0.217 0.000 0.978 324 E CA 0.372 56.669 56.400 -0.171 0.000 0.839 324 E CB 0.171 29.758 29.700 -0.188 0.000 0.787 324 E HN 0.333 nan 8.360 nan 0.000 0.473 325 Q N 0.507 120.126 119.800 -0.302 0.000 2.250 325 Q HA -0.070 4.320 4.340 0.083 0.000 0.200 325 Q C 1.966 177.878 176.000 -0.146 0.000 0.941 325 Q CA 0.370 56.018 55.803 -0.259 0.000 0.872 325 Q CB 0.099 28.623 28.738 -0.357 0.000 0.965 325 Q HN 0.289 nan 8.270 nan 0.000 0.480 326 L N 1.519 122.666 121.223 -0.126 0.000 2.549 326 L HA -0.075 4.315 4.340 0.083 0.000 0.229 326 L C 1.105 177.921 176.870 -0.089 0.000 1.158 326 L CA 1.324 56.105 54.840 -0.097 0.000 0.842 326 L CB 0.053 42.059 42.059 -0.087 0.000 0.952 326 L HN 0.168 nan 8.230 nan 0.000 0.452 327 E N -2.104 118.045 120.200 -0.085 0.000 2.481 327 E HA 0.012 4.412 4.350 0.083 0.000 0.198 327 E C 1.540 178.108 176.600 -0.053 0.000 1.027 327 E CA -0.105 56.257 56.400 -0.064 0.000 0.900 327 E CB 0.322 29.986 29.700 -0.059 0.000 0.993 327 E HN 0.433 nan 8.360 nan 0.000 0.482 328 Q N -0.059 119.704 119.800 -0.062 0.000 2.304 328 Q HA 0.056 4.446 4.340 0.083 0.000 0.204 328 Q C 2.164 178.152 176.000 -0.019 0.000 0.936 328 Q CA 0.352 56.128 55.803 -0.044 0.000 0.878 328 Q CB 0.179 28.879 28.738 -0.064 0.000 0.983 328 Q HN 0.277 nan 8.270 nan 0.000 0.516 329 L N 1.341 122.547 121.223 -0.029 0.000 2.093 329 L HA -0.160 4.230 4.340 0.083 0.000 0.208 329 L C 2.299 179.184 176.870 0.025 0.000 1.085 329 L CA 1.622 56.460 54.840 -0.003 0.000 0.755 329 L CB -0.235 41.803 42.059 -0.035 0.000 0.904 329 L HN 0.116 nan 8.230 nan 0.000 0.435 330 Q N -0.400 119.387 119.800 -0.022 0.000 2.020 330 Q HA -0.196 4.194 4.340 0.083 0.000 0.202 330 Q C 2.317 178.370 176.000 0.088 0.000 0.982 330 Q CA 1.520 57.324 55.803 0.002 0.000 0.838 330 Q CB -0.268 28.442 28.738 -0.045 0.000 0.899 330 Q HN 0.496 nan 8.270 nan 0.000 0.423 331 R N 0.891 121.418 120.500 0.045 0.000 2.153 331 R HA -0.209 4.181 4.340 0.083 0.000 0.252 331 R C 2.001 178.338 176.300 0.063 0.000 1.158 331 R CA 1.981 58.107 56.100 0.044 0.000 0.975 331 R CB -0.376 29.935 30.300 0.019 0.000 0.871 331 R HN 0.624 nan 8.270 nan 0.000 0.450 332 E N -1.309 118.938 120.200 0.079 0.000 2.276 332 E HA -0.066 4.334 4.350 0.083 0.000 0.193 332 E C 1.829 178.486 176.600 0.096 0.000 0.983 332 E CA 0.079 56.520 56.400 0.069 0.000 0.861 332 E CB -0.586 29.144 29.700 0.050 0.000 0.817 332 E HN 0.188 nan 8.360 nan 0.000 0.485 333 F N 2.694 122.639 119.950 -0.010 0.000 2.171 333 F HA -0.064 4.462 4.527 -0.001 0.000 0.300 333 F C 1.567 177.363 175.800 -0.008 0.000 1.090 333 F CA 1.233 59.228 58.000 -0.008 0.000 1.293 333 F CB 0.057 39.051 39.000 -0.009 0.000 1.013 333 F HN -0.060 nan 8.300 nan 0.000 0.486 334 N N -0.090 118.757 118.700 0.245 0.000 2.314 334 N HA -0.012 4.778 4.740 0.083 0.000 0.200 334 N C 1.219 176.758 175.510 0.048 0.000 1.135 334 N CA 0.314 53.449 53.050 0.142 0.000 0.835 334 N CB 0.205 38.773 38.487 0.134 0.000 0.989 334 N HN 0.217 nan 8.380 nan 0.000 0.478 335 K N -0.277 120.135 120.400 0.019 0.000 2.462 335 K HA 0.214 4.584 4.320 0.083 0.000 0.201 335 K C 1.495 178.074 176.600 -0.035 0.000 1.268 335 K CA -0.049 56.235 56.287 -0.005 0.000 0.933 335 K CB 0.093 32.596 32.500 0.005 0.000 1.162 335 K HN 0.043 nan 8.250 nan 0.000 0.527 336 L N 1.659 122.844 121.223 -0.063 0.000 2.179 336 L HA 0.085 4.475 4.340 0.083 0.000 0.208 336 L C 1.172 177.971 176.870 -0.119 0.000 1.096 336 L CA 1.195 55.983 54.840 -0.087 0.000 0.779 336 L CB -0.136 41.865 42.059 -0.097 0.000 0.922 336 L HN -0.034 nan 8.230 nan 0.000 0.443 337 K N 0.000 120.296 120.400 -0.173 0.000 2.780 337 K HA 0.000 4.370 4.320 0.083 0.000 0.191 337 K CA 0.000 56.183 56.287 -0.174 0.000 0.838 337 K CB 0.000 32.377 32.500 -0.206 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543