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 2v4h_1_A DATA FIRST_RESID 240 DATA SEQUENCE GLVPRGSHMA SMQLEDLRQQ LQQAEEALVA KQELIDKLKE EAEQHKIVME DATA SEQUENCE TVPVLKAQAD 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 240 G HA2 0.000 nan 3.960 nan 0.000 0.244 240 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 240 G C 0.000 174.901 174.900 0.002 0.000 0.946 240 G CA 0.000 45.101 45.100 0.002 0.000 0.502 241 L N 0.009 121.233 121.223 0.002 0.000 2.503 241 L HA 0.611 4.951 4.340 0.000 0.000 0.248 241 L C 0.119 176.990 176.870 0.002 0.000 1.126 241 L CA -1.485 53.357 54.840 0.003 0.000 0.929 241 L CB 1.974 44.036 42.059 0.005 0.000 1.544 241 L HN 0.126 nan 8.230 nan 0.000 0.404 242 V N 1.934 121.850 119.914 0.003 0.000 2.439 242 V HA 0.169 4.289 4.120 0.000 0.000 0.271 242 V C -1.950 174.149 176.094 0.009 0.000 1.040 242 V CA -1.244 61.057 62.300 0.003 0.000 1.002 242 V CB -0.227 31.598 31.823 0.003 0.000 1.000 242 V HN 0.504 nan 8.190 nan 0.000 0.477 243 P HA 0.090 nan 4.420 nan 0.000 0.267 243 P C 0.072 177.385 177.300 0.023 0.000 1.200 243 P CA -0.415 62.692 63.100 0.012 0.000 0.772 243 P CB 0.569 32.273 31.700 0.007 0.000 0.855 244 R N 1.558 122.073 120.500 0.025 0.000 2.501 244 R HA 0.106 4.446 4.340 0.000 0.000 0.319 244 R C 1.098 177.428 176.300 0.049 0.000 0.913 244 R CA 1.288 57.408 56.100 0.035 0.000 1.104 244 R CB -0.950 29.365 30.300 0.024 0.000 0.901 244 R HN 0.893 nan 8.270 nan 0.000 0.407 245 G N 2.840 111.690 108.800 0.083 0.000 2.359 245 G HA2 -0.309 3.651 3.960 0.000 0.000 0.298 245 G HA3 -0.309 3.651 3.960 0.000 0.000 0.298 245 G C 0.632 175.590 174.900 0.098 0.000 1.030 245 G CA 0.580 45.755 45.100 0.126 0.000 1.149 245 G HN 0.655 nan 8.290 nan 0.000 0.512 246 S N -0.215 115.523 115.700 0.064 0.000 2.493 246 S HA -0.071 4.399 4.470 0.000 0.000 0.243 246 S C 1.326 175.901 174.600 -0.041 0.000 0.991 246 S CA 0.440 58.633 58.200 -0.012 0.000 0.957 246 S CB -0.274 62.890 63.200 -0.061 0.000 0.756 246 S HN 0.694 nan 8.310 nan 0.000 0.521 247 H N 1.619 120.689 119.070 0.000 0.000 2.928 247 H HA 0.031 4.587 4.556 0.000 0.000 0.338 247 H C 1.519 176.847 175.328 0.000 0.000 1.047 247 H CA 0.734 56.782 56.048 0.000 0.000 1.435 247 H CB 0.698 30.461 29.762 0.000 0.000 1.428 247 H HN 0.395 nan 8.280 nan 0.000 0.590 248 M N 1.845 121.505 119.600 0.101 0.000 2.171 248 M HA 0.082 4.562 4.480 0.000 0.000 0.260 248 M C 1.342 177.690 176.300 0.080 0.000 1.087 248 M CA 0.680 56.020 55.300 0.067 0.000 1.154 248 M CB -0.596 32.026 32.600 0.036 0.000 1.331 248 M HN 0.448 nan 8.290 nan 0.000 0.431 249 A N 0.837 123.719 122.820 0.103 0.000 2.296 249 A HA 0.301 4.621 4.320 0.000 0.000 0.264 249 A C 0.250 177.860 177.584 0.044 0.000 1.097 249 A CA -0.295 51.785 52.037 0.071 0.000 0.811 249 A CB 0.223 19.265 19.000 0.071 0.000 1.072 249 A HN 0.366 nan 8.150 nan 0.000 0.495 250 S N 0.647 116.346 115.700 -0.002 0.000 2.455 250 S HA 0.425 4.895 4.470 0.000 0.000 0.278 250 S C -0.073 174.459 174.600 -0.114 0.000 1.216 250 S CA -0.058 58.115 58.200 -0.045 0.000 1.055 250 S CB -0.523 62.660 63.200 -0.030 0.000 0.939 250 S HN 0.471 nan 8.310 nan 0.000 0.494 251 M N 5.029 124.501 119.600 -0.214 0.000 3.568 251 M HA 0.123 4.603 4.480 0.000 0.000 0.386 251 M C 0.859 177.021 176.300 -0.230 0.000 1.765 251 M CA -0.169 54.945 55.300 -0.310 0.000 0.568 251 M CB 0.765 32.923 32.600 -0.738 0.000 1.428 251 M HN 0.746 nan 8.290 nan 0.000 0.493 252 Q N 0.732 120.457 119.800 -0.126 0.000 2.002 252 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 252 Q C 1.801 177.761 176.000 -0.068 0.000 0.988 252 Q CA 1.863 57.619 55.803 -0.079 0.000 0.843 252 Q CB 0.284 28.992 28.738 -0.050 0.000 0.908 252 Q HN 0.635 nan 8.270 nan 0.000 0.420 253 L N 0.586 121.772 121.223 -0.062 0.000 2.023 253 L HA -0.147 4.193 4.340 0.000 0.000 0.205 253 L C 2.226 179.069 176.870 -0.045 0.000 1.073 253 L CA 2.073 56.887 54.840 -0.043 0.000 0.745 253 L CB -0.458 41.581 42.059 -0.034 0.000 0.900 253 L HN 0.194 nan 8.230 nan 0.000 0.435 254 E N -0.035 120.126 120.200 -0.064 0.000 2.023 254 E HA -0.283 4.067 4.350 0.000 0.000 0.196 254 E C 2.001 178.575 176.600 -0.043 0.000 1.003 254 E CA 1.778 58.147 56.400 -0.051 0.000 0.809 254 E CB -0.556 29.106 29.700 -0.064 0.000 0.755 254 E HN 0.542 nan 8.360 nan 0.000 0.449 255 D N -0.252 120.093 120.400 -0.091 0.000 2.347 255 D HA -0.251 4.389 4.640 0.000 0.000 0.189 255 D C 2.002 178.300 176.300 -0.002 0.000 1.020 255 D CA 1.965 55.942 54.000 -0.038 0.000 0.875 255 D CB -0.258 40.501 40.800 -0.068 0.000 0.928 255 D HN 0.218 nan 8.370 nan 0.000 0.454 256 L N 0.170 121.384 121.223 -0.015 0.000 1.961 256 L HA -0.140 4.200 4.340 0.000 0.000 0.209 256 L C 2.927 179.797 176.870 0.000 0.000 1.075 256 L CA 1.329 56.166 54.840 -0.005 0.000 0.749 256 L CB -0.625 41.429 42.059 -0.009 0.000 0.890 256 L HN -0.001 nan 8.230 nan 0.000 0.433 257 R N 0.156 120.653 120.500 -0.004 0.000 2.134 257 R HA -0.330 4.010 4.340 0.000 0.000 0.248 257 R C 2.315 178.620 176.300 0.007 0.000 1.143 257 R CA 2.540 58.640 56.100 -0.000 0.000 0.957 257 R CB -0.367 29.931 30.300 -0.004 0.000 0.867 257 R HN 0.430 nan 8.270 nan 0.000 0.441 258 Q N -0.028 119.780 119.800 0.013 0.000 2.079 258 Q HA -0.218 4.122 4.340 0.000 0.000 0.200 258 Q C 2.176 178.191 176.000 0.024 0.000 0.974 258 Q CA 1.897 57.715 55.803 0.024 0.000 0.840 258 Q CB -0.002 28.762 28.738 0.043 0.000 0.898 258 Q HN 0.504 nan 8.270 nan 0.000 0.430 259 Q N -0.401 119.413 119.800 0.024 0.000 2.123 259 Q HA -0.102 4.238 4.340 0.000 0.000 0.199 259 Q C 2.047 178.055 176.000 0.014 0.000 0.966 259 Q CA 0.854 56.670 55.803 0.022 0.000 0.845 259 Q CB -0.082 28.670 28.738 0.023 0.000 0.907 259 Q HN 0.450 nan 8.270 nan 0.000 0.439 260 L N 0.586 121.815 121.223 0.011 0.000 2.191 260 L HA -0.200 4.140 4.340 0.000 0.000 0.212 260 L C 1.988 178.863 176.870 0.008 0.000 1.103 260 L CA 1.783 56.627 54.840 0.008 0.000 0.769 260 L CB -0.490 41.572 42.059 0.005 0.000 0.908 260 L HN 0.414 nan 8.230 nan 0.000 0.438 261 Q N -0.170 119.635 119.800 0.009 0.000 2.123 261 Q HA -0.193 4.147 4.340 0.000 0.000 0.196 261 Q C 2.128 178.133 176.000 0.009 0.000 0.958 261 Q CA 1.604 57.412 55.803 0.009 0.000 0.841 261 Q CB 0.211 28.954 28.738 0.010 0.000 0.915 261 Q HN 0.829 nan 8.270 nan 0.000 0.455 262 Q N -0.530 119.277 119.800 0.011 0.000 2.079 262 Q HA -0.049 4.291 4.340 0.000 0.000 0.200 262 Q C 1.885 177.890 176.000 0.008 0.000 0.974 262 Q CA 1.634 57.443 55.803 0.010 0.000 0.840 262 Q CB -0.516 28.229 28.738 0.012 0.000 0.898 262 Q HN 0.207 nan 8.270 nan 0.000 0.430 263 A N 1.080 123.906 122.820 0.009 0.000 1.940 263 A HA -0.277 4.043 4.320 0.000 0.000 0.219 263 A C 2.047 179.634 177.584 0.006 0.000 1.176 263 A CA 1.643 53.684 52.037 0.007 0.000 0.631 263 A CB -0.695 18.309 19.000 0.007 0.000 0.814 263 A HN 0.636 nan 8.150 nan 0.000 0.446 264 E N 0.254 120.457 120.200 0.006 0.000 2.031 264 E HA -0.243 4.107 4.350 0.000 0.000 0.193 264 E C 1.965 178.568 176.600 0.004 0.000 0.994 264 E CA 1.485 57.888 56.400 0.005 0.000 0.800 264 E CB -0.195 29.507 29.700 0.004 0.000 0.752 264 E HN 0.858 nan 8.360 nan 0.000 0.447 265 E N -0.235 119.968 120.200 0.005 0.000 2.358 265 E HA -0.037 4.313 4.350 0.000 0.000 0.195 265 E C 1.795 178.398 176.600 0.004 0.000 1.010 265 E CA 0.653 57.056 56.400 0.004 0.000 0.856 265 E CB 0.082 29.784 29.700 0.005 0.000 0.795 265 E HN 0.260 nan 8.360 nan 0.000 0.504 266 A N 1.651 124.474 122.820 0.005 0.000 1.968 266 A HA 0.018 4.338 4.320 0.000 0.000 0.217 266 A C 2.194 179.780 177.584 0.004 0.000 1.169 266 A CA 0.530 52.570 52.037 0.005 0.000 0.638 266 A CB -0.481 18.522 19.000 0.005 0.000 0.812 266 A HN 0.242 nan 8.150 nan 0.000 0.446 267 L N -0.588 120.638 121.223 0.004 0.000 2.131 267 L HA -0.150 4.190 4.340 0.000 0.000 0.210 267 L C 2.478 179.350 176.870 0.003 0.000 1.092 267 L CA 0.818 55.660 54.840 0.004 0.000 0.759 267 L CB -0.393 41.668 42.059 0.004 0.000 0.903 267 L HN 0.245 nan 8.230 nan 0.000 0.435 268 V N -0.151 119.765 119.914 0.003 0.000 2.307 268 V HA -0.291 3.829 4.120 0.000 0.000 0.245 268 V C 2.726 178.822 176.094 0.003 0.000 1.045 268 V CA 1.789 64.091 62.300 0.003 0.000 1.024 268 V CB -0.785 31.040 31.823 0.003 0.000 0.651 268 V HN 0.486 nan 8.190 nan 0.000 0.449 269 A N -0.069 122.753 122.820 0.003 0.000 1.865 269 A HA -0.240 4.080 4.320 0.000 0.000 0.217 269 A C 2.272 179.858 177.584 0.004 0.000 1.191 269 A CA 1.939 53.978 52.037 0.003 0.000 0.623 269 A CB -0.487 18.515 19.000 0.004 0.000 0.826 269 A HN 0.456 nan 8.150 nan 0.000 0.444 270 K N -0.828 119.574 120.400 0.004 0.000 2.097 270 K HA -0.181 4.139 4.320 0.000 0.000 0.206 270 K C 2.183 178.786 176.600 0.005 0.000 1.049 270 K CA 1.555 57.845 56.287 0.005 0.000 0.933 270 K CB -0.281 32.222 32.500 0.005 0.000 0.717 270 K HN 0.519 nan 8.250 nan 0.000 0.442 271 Q N 1.702 121.505 119.800 0.004 0.000 2.020 271 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 271 Q C 1.556 177.557 176.000 0.003 0.000 0.982 271 Q CA 1.690 57.495 55.803 0.003 0.000 0.838 271 Q CB -0.193 28.547 28.738 0.002 0.000 0.899 271 Q HN 0.310 nan 8.270 nan 0.000 0.423 272 E N -0.759 119.442 120.200 0.002 0.000 2.331 272 E HA -0.158 4.192 4.350 0.000 0.000 0.199 272 E C 1.525 178.127 176.600 0.003 0.000 1.008 272 E CA 0.616 57.017 56.400 0.002 0.000 0.843 272 E CB -0.055 29.646 29.700 0.002 0.000 0.761 272 E HN 0.202 nan 8.360 nan 0.000 0.507 273 L N 0.293 121.519 121.223 0.005 0.000 2.127 273 L HA -0.077 4.263 4.340 0.000 0.000 0.203 273 L C 1.766 178.640 176.870 0.008 0.000 1.080 273 L CA 1.089 55.933 54.840 0.007 0.000 0.768 273 L CB -0.057 42.006 42.059 0.008 0.000 0.924 273 L HN 0.151 nan 8.230 nan 0.000 0.444 274 I N -0.606 119.968 120.570 0.007 0.000 2.286 274 I HA -0.252 3.918 4.170 0.000 0.000 0.248 274 I C 2.014 178.134 176.117 0.004 0.000 1.115 274 I CA 1.093 62.397 61.300 0.007 0.000 1.392 274 I CB -1.362 36.642 38.000 0.006 0.000 1.065 274 I HN 0.299 nan 8.210 nan 0.000 0.418 275 D N 1.435 121.836 120.400 0.002 0.000 2.092 275 D HA -0.220 4.420 4.640 0.000 0.000 0.193 275 D C 2.158 178.455 176.300 -0.005 0.000 0.994 275 D CA 1.568 55.567 54.000 -0.002 0.000 0.828 275 D CB -0.048 40.750 40.800 -0.003 0.000 0.963 275 D HN 0.214 nan 8.370 nan 0.000 0.450 276 K N 0.329 120.727 120.400 -0.003 0.000 2.155 276 K HA 0.046 4.366 4.320 0.000 0.000 0.203 276 K C 2.245 178.843 176.600 -0.002 0.000 1.052 276 K CA 0.223 56.507 56.287 -0.005 0.000 0.948 276 K CB -0.114 32.386 32.500 0.000 0.000 0.728 276 K HN 0.062 nan 8.250 nan 0.000 0.448 277 L N 0.338 121.567 121.223 0.010 0.000 2.072 277 L HA -0.172 4.168 4.340 0.000 0.000 0.205 277 L C 2.135 179.018 176.870 0.021 0.000 1.079 277 L CA 1.359 56.214 54.840 0.026 0.000 0.752 277 L CB -0.272 41.805 42.059 0.030 0.000 0.906 277 L HN 0.175 nan 8.230 nan 0.000 0.436 278 K N -0.415 119.990 120.400 0.009 0.000 2.057 278 K HA -0.193 4.127 4.320 0.000 0.000 0.206 278 K C 1.977 178.566 176.600 -0.018 0.000 1.050 278 K CA 0.905 57.194 56.287 0.004 0.000 0.935 278 K CB -0.091 32.410 32.500 0.002 0.000 0.715 278 K HN 0.224 nan 8.250 nan 0.000 0.439 279 E N 1.527 121.710 120.200 -0.029 0.000 2.150 279 E HA -0.195 4.155 4.350 0.000 0.000 0.193 279 E C 1.509 178.048 176.600 -0.101 0.000 0.985 279 E CA 1.206 57.577 56.400 -0.050 0.000 0.814 279 E CB 0.245 29.923 29.700 -0.037 0.000 0.752 279 E HN 0.327 nan 8.360 nan 0.000 0.466 280 E N 0.112 120.239 120.200 -0.121 0.000 2.016 280 E HA -0.098 4.252 4.350 0.000 0.000 0.190 280 E C 2.067 178.416 176.600 -0.419 0.000 0.985 280 E CA 0.815 57.037 56.400 -0.296 0.000 0.802 280 E CB -0.175 29.428 29.700 -0.161 0.000 0.762 280 E HN 0.270 nan 8.360 nan 0.000 0.448 281 A N 1.400 124.180 122.820 -0.067 0.000 2.104 281 A HA -0.298 4.022 4.320 0.000 0.000 0.223 281 A C 1.966 179.557 177.584 0.011 0.000 1.164 281 A CA 1.889 53.990 52.037 0.107 0.000 0.659 281 A CB -0.476 18.578 19.000 0.091 0.000 0.808 281 A HN 0.144 nan 8.150 nan 0.000 0.465 282 E N 0.030 120.188 120.200 -0.069 0.000 2.008 282 E HA -0.152 4.198 4.350 0.000 0.000 0.191 282 E C 2.062 178.617 176.600 -0.075 0.000 0.986 282 E CA 1.713 58.080 56.400 -0.055 0.000 0.807 282 E CB -0.531 29.137 29.700 -0.053 0.000 0.766 282 E HN 0.674 nan 8.360 nan 0.000 0.450 283 Q N -1.020 118.686 119.800 -0.156 0.000 2.439 283 Q HA -0.119 4.221 4.340 0.000 0.000 0.211 283 Q C 1.720 177.665 176.000 -0.092 0.000 0.978 283 Q CA 1.134 56.856 55.803 -0.136 0.000 0.897 283 Q CB -0.184 28.453 28.738 -0.168 0.000 0.956 283 Q HN 0.556 nan 8.270 nan 0.000 0.483 284 H N -0.677 118.394 119.070 0.002 0.000 2.436 284 H HA 0.036 4.592 4.556 0.000 0.000 0.294 284 H C 1.647 176.977 175.328 0.002 0.000 1.048 284 H CA 0.564 56.613 56.048 0.002 0.000 1.353 284 H CB 0.373 30.136 29.762 0.002 0.000 1.414 284 H HN 0.043 nan 8.280 nan 0.000 0.536 285 K N 0.536 120.998 120.400 0.103 0.000 2.155 285 K HA -0.043 4.277 4.320 0.000 0.000 0.203 285 K C 1.824 178.448 176.600 0.041 0.000 1.052 285 K CA 0.755 57.079 56.287 0.061 0.000 0.948 285 K CB 0.143 32.667 32.500 0.040 0.000 0.728 285 K HN 0.266 nan 8.250 nan 0.000 0.448 286 I N 0.678 121.267 120.570 0.032 0.000 2.394 286 I HA -0.238 3.932 4.170 0.000 0.000 0.251 286 I C 2.087 178.222 176.117 0.029 0.000 1.136 286 I CA 0.827 62.141 61.300 0.022 0.000 1.425 286 I CB -0.090 37.916 38.000 0.009 0.000 1.079 286 I HN -0.121 nan 8.210 nan 0.000 0.425 287 V N 0.229 120.170 119.914 0.045 0.000 2.323 287 V HA -0.235 3.885 4.120 0.000 0.000 0.244 287 V C 2.318 178.434 176.094 0.037 0.000 1.041 287 V CA 1.695 64.022 62.300 0.046 0.000 1.025 287 V CB -0.459 31.405 31.823 0.069 0.000 0.656 287 V HN 0.364 nan 8.190 nan 0.000 0.451 288 M N -0.466 119.159 119.600 0.042 0.000 2.446 288 M HA -0.164 4.316 4.480 0.000 0.000 0.263 288 M C 1.962 178.275 176.300 0.022 0.000 1.066 288 M CA 1.502 56.819 55.300 0.028 0.000 1.087 288 M CB -0.378 32.239 32.600 0.029 0.000 1.406 288 M HN 0.331 nan 8.290 nan 0.000 0.459 289 E N -0.274 119.939 120.200 0.023 0.000 2.230 289 E HA -0.101 4.249 4.350 0.000 0.000 0.192 289 E C 2.027 178.637 176.600 0.017 0.000 0.987 289 E CA 1.439 57.850 56.400 0.018 0.000 0.841 289 E CB 0.135 29.845 29.700 0.017 0.000 0.783 289 E HN 0.549 nan 8.360 nan 0.000 0.481 290 T N -1.880 112.686 114.554 0.019 0.000 3.007 290 T HA -0.070 4.280 4.350 0.000 0.000 0.270 290 T C 1.885 176.596 174.700 0.018 0.000 1.107 290 T CA 0.624 62.735 62.100 0.019 0.000 1.118 290 T CB -0.269 68.611 68.868 0.020 0.000 0.889 290 T HN -0.092 nan 8.240 nan 0.000 0.506 291 V N 3.091 123.015 119.914 0.016 0.000 2.214 291 V HA -0.088 4.032 4.120 0.000 0.000 0.245 291 V C -0.064 176.038 176.094 0.014 0.000 1.047 291 V CA 2.094 64.403 62.300 0.014 0.000 0.998 291 V CB -1.487 30.342 31.823 0.011 0.000 0.633 291 V HN 0.383 nan 8.190 nan 0.000 0.446 292 P HA -0.125 nan 4.420 nan 0.000 0.220 292 P C 1.743 179.050 177.300 0.012 0.000 1.144 292 P CA 1.211 64.317 63.100 0.010 0.000 0.800 292 P CB -0.113 31.592 31.700 0.008 0.000 0.772 293 V N -0.725 119.198 119.914 0.016 0.000 2.270 293 V HA -0.212 3.908 4.120 0.000 0.000 0.245 293 V C 2.414 178.524 176.094 0.028 0.000 1.043 293 V CA 1.718 64.029 62.300 0.020 0.000 1.014 293 V CB -1.208 30.628 31.823 0.022 0.000 0.645 293 V HN 0.040 nan 8.190 nan 0.000 0.447 294 L N -0.252 120.988 121.223 0.029 0.000 2.093 294 L HA -0.135 4.205 4.340 0.000 0.000 0.208 294 L C 2.510 179.401 176.870 0.035 0.000 1.085 294 L CA 1.382 56.244 54.840 0.037 0.000 0.755 294 L CB -0.716 41.361 42.059 0.029 0.000 0.904 294 L HN 0.252 nan 8.230 nan 0.000 0.435 295 K N 0.980 121.394 120.400 0.024 0.000 2.044 295 K HA -0.208 4.112 4.320 0.000 0.000 0.210 295 K C 2.033 178.645 176.600 0.019 0.000 1.049 295 K CA 1.833 58.131 56.287 0.019 0.000 0.927 295 K CB -0.531 31.977 32.500 0.012 0.000 0.713 295 K HN 0.252 nan 8.250 nan 0.000 0.443 296 A N 0.660 123.489 122.820 0.015 0.000 1.829 296 A HA -0.294 4.026 4.320 0.000 0.000 0.216 296 A C 2.215 179.806 177.584 0.011 0.000 1.207 296 A CA 2.160 54.200 52.037 0.004 0.000 0.622 296 A CB -1.201 17.799 19.000 -0.001 0.000 0.846 296 A HN 0.609 nan 8.150 nan 0.000 0.447 297 Q N -0.601 119.223 119.800 0.040 0.000 2.142 297 Q HA -0.300 4.040 4.340 0.000 0.000 0.213 297 Q C 2.175 178.269 176.000 0.157 0.000 1.004 297 Q CA 2.450 58.315 55.803 0.104 0.000 0.883 297 Q CB -0.436 28.396 28.738 0.157 0.000 0.939 297 Q HN 0.639 nan 8.270 nan 0.000 0.413 298 A N 1.083 123.970 122.820 0.111 0.000 1.851 298 A HA -0.255 4.065 4.320 0.000 0.000 0.216 298 A C 1.777 179.410 177.584 0.081 0.000 1.195 298 A CA 1.977 54.077 52.037 0.104 0.000 0.622 298 A CB -0.848 18.187 19.000 0.059 0.000 0.831 298 A HN 0.528 nan 8.150 nan 0.000 0.444 299 D N -0.360 120.061 120.400 0.035 0.000 2.117 299 D HA -0.121 4.519 4.640 0.000 0.000 0.197 299 D C 1.827 178.120 176.300 -0.011 0.000 0.987 299 D CA 1.266 55.275 54.000 0.014 0.000 0.829 299 D CB -0.372 40.429 40.800 0.000 0.000 0.961 299 D HN 0.393 nan 8.370 nan 0.000 0.460 300 I N 0.206 120.731 120.570 -0.075 0.000 2.127 300 I HA -0.300 3.870 4.170 0.000 0.000 0.241 300 I C 2.206 178.197 176.117 -0.210 0.000 1.075 300 I CA 1.326 62.504 61.300 -0.204 0.000 1.334 300 I CB -0.456 37.313 38.000 -0.385 0.000 1.040 300 I HN 0.070 nan 8.210 nan 0.000 0.405 301 Y N -0.062 120.265 120.300 0.044 0.000 2.314 301 Y HA -0.158 4.392 4.550 0.000 0.000 0.293 301 Y C 2.527 178.487 175.900 0.101 0.000 1.129 301 Y CA 1.032 59.172 58.100 0.065 0.000 1.201 301 Y CB -0.248 38.240 38.460 0.047 0.000 0.999 301 Y HN 0.060 nan 8.280 nan 0.000 0.541 302 K N 0.437 120.949 120.400 0.187 0.000 2.097 302 K HA -0.201 4.119 4.320 0.000 0.000 0.206 302 K C 2.129 178.841 176.600 0.188 0.000 1.049 302 K CA 1.198 57.583 56.287 0.164 0.000 0.933 302 K CB -0.177 32.378 32.500 0.093 0.000 0.717 302 K HN 0.312 nan 8.250 nan 0.000 0.442 303 A N 1.031 123.917 122.820 0.110 0.000 1.878 303 A HA -0.115 4.205 4.320 0.000 0.000 0.213 303 A C 1.823 179.451 177.584 0.074 0.000 1.192 303 A CA 1.334 53.411 52.037 0.066 0.000 0.619 303 A CB -0.430 18.577 19.000 0.011 0.000 0.837 303 A HN 0.270 nan 8.150 nan 0.000 0.446 304 D N -0.973 119.473 120.400 0.076 0.000 2.149 304 D HA -0.152 4.488 4.640 0.000 0.000 0.198 304 D C 1.629 178.008 176.300 0.131 0.000 0.990 304 D CA 1.302 55.354 54.000 0.086 0.000 0.839 304 D CB -0.234 40.617 40.800 0.084 0.000 0.948 304 D HN 0.415 nan 8.370 nan 0.000 0.460 305 F N 1.738 121.744 119.950 0.093 0.000 2.075 305 F HA -0.200 4.327 4.527 0.000 0.000 0.297 305 F C 2.494 178.331 175.800 0.062 0.000 1.113 305 F CA 1.570 59.619 58.000 0.081 0.000 1.218 305 F CB -0.359 38.688 39.000 0.079 0.000 0.984 305 F HN -0.102 nan 8.300 nan 0.000 0.472 306 Q N 0.344 120.161 119.800 0.029 0.000 2.112 306 Q HA -0.232 4.108 4.340 0.000 0.000 0.206 306 Q C 2.471 178.374 176.000 -0.162 0.000 0.987 306 Q CA 1.865 57.616 55.803 -0.086 0.000 0.858 306 Q CB -0.637 28.139 28.738 0.064 0.000 0.905 306 Q HN 0.583 nan 8.270 nan 0.000 0.420 307 A N 0.890 123.659 122.820 -0.084 0.000 1.865 307 A HA -0.290 4.030 4.320 0.000 0.000 0.217 307 A C 1.959 179.505 177.584 -0.063 0.000 1.191 307 A CA 1.824 53.837 52.037 -0.040 0.000 0.623 307 A CB -0.640 18.351 19.000 -0.015 0.000 0.826 307 A HN 0.323 nan 8.150 nan 0.000 0.444 308 E N -0.424 119.691 120.200 -0.141 0.000 2.033 308 E HA -0.249 4.101 4.350 0.000 0.000 0.199 308 E C 2.208 178.671 176.600 -0.229 0.000 1.011 308 E CA 1.898 58.201 56.400 -0.160 0.000 0.815 308 E CB -0.210 29.398 29.700 -0.154 0.000 0.755 308 E HN 0.471 nan 8.360 nan 0.000 0.451 309 R N -0.016 120.205 120.500 -0.466 0.000 2.091 309 R HA -0.197 4.143 4.340 0.000 0.000 0.238 309 R C 2.494 178.711 176.300 -0.140 0.000 1.136 309 R CA 2.283 58.165 56.100 -0.363 0.000 0.959 309 R CB -0.971 29.001 30.300 -0.545 0.000 0.856 309 R HN 0.512 nan 8.270 nan 0.000 0.437 310 H N -0.505 118.454 119.070 -0.185 0.000 2.387 310 H HA -0.095 4.461 4.556 0.000 0.000 0.299 310 H C 1.415 176.696 175.328 -0.079 0.000 1.099 310 H CA 1.759 57.746 56.048 -0.102 0.000 1.315 310 H CB 0.069 29.781 29.762 -0.083 0.000 1.380 310 H HN 0.382 nan 8.280 nan 0.000 0.513 311 A N 1.684 124.406 122.820 -0.163 0.000 1.929 311 A HA -0.091 4.229 4.320 0.000 0.000 0.216 311 A C 2.560 180.054 177.584 -0.151 0.000 1.176 311 A CA 0.974 52.898 52.037 -0.188 0.000 0.628 311 A CB -0.482 18.468 19.000 -0.084 0.000 0.816 311 A HN 0.344 nan 8.150 nan 0.000 0.444 312 R N 0.304 120.734 120.500 -0.117 0.000 2.090 312 R HA -0.104 4.236 4.340 0.000 0.000 0.228 312 R C 1.743 178.000 176.300 -0.073 0.000 1.110 312 R CA 1.700 57.751 56.100 -0.081 0.000 0.973 312 R CB -0.403 29.855 30.300 -0.069 0.000 0.869 312 R HN 0.679 nan 8.270 nan 0.000 0.440 313 E N 0.645 120.795 120.200 -0.084 0.000 2.070 313 E HA -0.217 4.133 4.350 0.000 0.000 0.197 313 E C 2.127 178.675 176.600 -0.087 0.000 1.004 313 E CA 1.712 58.072 56.400 -0.067 0.000 0.805 313 E CB -0.032 29.630 29.700 -0.062 0.000 0.744 313 E HN 0.311 nan 8.360 nan 0.000 0.451 314 K N 0.393 120.703 120.400 -0.150 0.000 2.103 314 K HA -0.148 4.172 4.320 0.000 0.000 0.207 314 K C 2.175 178.721 176.600 -0.090 0.000 1.048 314 K CA 0.971 57.167 56.287 -0.151 0.000 0.930 314 K CB -0.075 32.281 32.500 -0.239 0.000 0.716 314 K HN 0.110 nan 8.250 nan 0.000 0.444 315 L N 0.033 121.211 121.223 -0.074 0.000 2.023 315 L HA -0.169 4.171 4.340 0.000 0.000 0.205 315 L C 2.304 179.162 176.870 -0.019 0.000 1.073 315 L CA 0.726 55.542 54.840 -0.039 0.000 0.745 315 L CB -0.460 41.579 42.059 -0.033 0.000 0.900 315 L HN -0.012 nan 8.230 nan 0.000 0.435 316 V N 0.207 120.108 119.914 -0.022 0.000 2.317 316 V HA -0.391 3.729 4.120 0.000 0.000 0.251 316 V C 2.517 178.616 176.094 0.008 0.000 1.065 316 V CA 2.186 64.483 62.300 -0.004 0.000 1.049 316 V CB -0.372 31.448 31.823 -0.005 0.000 0.651 316 V HN 0.499 nan 8.190 nan 0.000 0.450 317 E N -0.439 119.759 120.200 -0.004 0.000 2.007 317 E HA -0.289 4.061 4.350 0.000 0.000 0.194 317 E C 2.327 178.956 176.600 0.049 0.000 0.999 317 E CA 1.484 57.891 56.400 0.012 0.000 0.811 317 E CB -0.142 29.546 29.700 -0.019 0.000 0.762 317 E HN 0.309 nan 8.360 nan 0.000 0.450 318 K N 1.581 121.996 120.400 0.025 0.000 2.077 318 K HA -0.238 4.082 4.320 0.000 0.000 0.213 318 K C 1.955 178.624 176.600 0.116 0.000 1.051 318 K CA 1.881 58.209 56.287 0.069 0.000 0.929 318 K CB -0.370 32.145 32.500 0.024 0.000 0.715 318 K HN 0.017 nan 8.250 nan 0.000 0.451 319 K N 0.573 121.012 120.400 0.064 0.000 2.032 319 K HA -0.175 4.145 4.320 0.000 0.000 0.209 319 K C 1.752 178.387 176.600 0.058 0.000 1.048 319 K CA 1.870 58.188 56.287 0.052 0.000 0.927 319 K CB -0.108 32.409 32.500 0.027 0.000 0.712 319 K HN 0.289 nan 8.250 nan 0.000 0.441 320 E N -0.603 119.637 120.200 0.065 0.000 2.153 320 E HA -0.223 4.127 4.350 0.000 0.000 0.194 320 E C 1.890 178.538 176.600 0.080 0.000 0.988 320 E CA 1.093 57.528 56.400 0.058 0.000 0.811 320 E CB -0.207 29.527 29.700 0.056 0.000 0.746 320 E HN 0.412 nan 8.360 nan 0.000 0.466 321 Y N 1.440 121.737 120.300 -0.005 0.000 2.153 321 Y HA -0.137 4.413 4.550 0.000 0.000 0.289 321 Y C 2.009 177.908 175.900 -0.001 0.000 1.127 321 Y CA 1.291 59.389 58.100 -0.004 0.000 1.131 321 Y CB -0.271 38.185 38.460 -0.007 0.000 0.995 321 Y HN -0.103 nan 8.280 nan 0.000 0.505 322 L N -0.025 121.182 121.223 -0.028 0.000 2.141 322 L HA -0.221 4.119 4.340 0.000 0.000 0.209 322 L C 2.530 179.331 176.870 -0.114 0.000 1.094 322 L CA 1.391 56.165 54.840 -0.111 0.000 0.763 322 L CB -0.563 41.512 42.059 0.027 0.000 0.908 322 L HN 0.287 nan 8.230 nan 0.000 0.437 323 Q N -0.281 119.482 119.800 -0.062 0.000 2.050 323 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 323 Q C 2.225 178.176 176.000 -0.081 0.000 0.980 323 Q CA 1.439 57.212 55.803 -0.050 0.000 0.840 323 Q CB 0.060 28.786 28.738 -0.020 0.000 0.898 323 Q HN 0.374 nan 8.270 nan 0.000 0.424 324 E N 0.157 120.288 120.200 -0.115 0.000 2.130 324 E HA -0.216 4.134 4.350 0.000 0.000 0.196 324 E C 1.963 178.465 176.600 -0.164 0.000 0.998 324 E CA 1.038 57.360 56.400 -0.129 0.000 0.806 324 E CB -0.001 29.608 29.700 -0.152 0.000 0.738 324 E HN 0.452 nan 8.360 nan 0.000 0.459 325 Q N -0.077 119.573 119.800 -0.250 0.000 2.245 325 Q HA 0.014 4.354 4.340 0.000 0.000 0.201 325 Q C 2.473 178.403 176.000 -0.118 0.000 0.955 325 Q CA 0.379 56.043 55.803 -0.231 0.000 0.870 325 Q CB 0.021 28.564 28.738 -0.325 0.000 0.945 325 Q HN 0.344 nan 8.270 nan 0.000 0.461 326 L N 0.533 121.704 121.223 -0.087 0.000 2.072 326 L HA -0.153 4.187 4.340 0.000 0.000 0.205 326 L C 2.326 179.186 176.870 -0.017 0.000 1.079 326 L CA 0.843 55.663 54.840 -0.033 0.000 0.752 326 L CB -0.235 41.811 42.059 -0.023 0.000 0.906 326 L HN 0.116 nan 8.230 nan 0.000 0.436 327 E N -0.136 120.045 120.200 -0.031 0.000 2.219 327 E HA -0.240 4.110 4.350 0.000 0.000 0.198 327 E C 2.113 178.702 176.600 -0.019 0.000 0.998 327 E CA 1.178 57.567 56.400 -0.020 0.000 0.818 327 E CB 0.063 29.747 29.700 -0.027 0.000 0.741 327 E HN 0.314 nan 8.360 nan 0.000 0.477 328 Q N -0.219 119.559 119.800 -0.037 0.000 1.994 328 Q HA -0.011 4.329 4.340 0.000 0.000 0.198 328 Q C 2.469 178.454 176.000 -0.026 0.000 0.976 328 Q CA 0.984 56.764 55.803 -0.038 0.000 0.828 328 Q CB -0.749 27.954 28.738 -0.059 0.000 0.894 328 Q HN 0.338 nan 8.270 nan 0.000 0.432 329 L N 0.496 121.712 121.223 -0.011 0.000 2.012 329 L HA -0.273 4.067 4.340 0.000 0.000 0.210 329 L C 2.510 179.448 176.870 0.113 0.000 1.073 329 L CA 1.418 56.269 54.840 0.018 0.000 0.748 329 L CB -0.318 41.779 42.059 0.064 0.000 0.891 329 L HN 0.313 nan 8.230 nan 0.000 0.431 330 Q N -0.529 119.352 119.800 0.135 0.000 2.061 330 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 330 Q C 2.212 178.285 176.000 0.122 0.000 0.984 330 Q CA 1.550 57.456 55.803 0.173 0.000 0.846 330 Q CB -0.117 28.674 28.738 0.089 0.000 0.902 330 Q HN 0.233 nan 8.270 nan 0.000 0.421 331 R N 0.055 120.585 120.500 0.050 0.000 2.341 331 R HA -0.116 4.224 4.340 0.000 0.000 0.213 331 R C 0.925 177.224 176.300 -0.002 0.000 1.082 331 R CA 0.741 56.854 56.100 0.021 0.000 1.017 331 R CB 0.272 30.573 30.300 0.001 0.000 0.860 331 R HN 0.192 nan 8.270 nan 0.000 0.473 332 E N -1.276 118.906 120.200 -0.031 0.000 2.389 332 E HA -0.023 4.327 4.350 0.000 0.000 0.199 332 E C 1.011 177.521 176.600 -0.150 0.000 0.978 332 E CA 0.416 56.745 56.400 -0.119 0.000 0.912 332 E CB 0.092 29.664 29.700 -0.213 0.000 0.907 332 E HN 0.327 nan 8.360 nan 0.000 0.494 333 F N 1.847 121.790 119.950 -0.011 0.000 2.748 333 F HA -0.002 4.525 4.527 0.000 0.000 0.299 333 F C 1.719 177.514 175.800 -0.008 0.000 1.154 333 F CA 0.414 58.408 58.000 -0.009 0.000 1.446 333 F CB 0.315 39.309 39.000 -0.010 0.000 1.112 333 F HN 0.009 nan 8.300 nan 0.000 0.584 334 N N -0.195 118.588 118.700 0.137 0.000 2.402 334 N HA -0.020 4.720 4.740 0.000 0.000 0.174 334 N C 1.563 177.099 175.510 0.043 0.000 1.027 334 N CA 0.483 53.581 53.050 0.080 0.000 0.891 334 N CB -0.128 38.392 38.487 0.054 0.000 1.016 334 N HN 0.234 nan 8.380 nan 0.000 0.439 335 K N 0.535 120.947 120.400 0.019 0.000 1.980 335 K HA 0.090 4.410 4.320 0.000 0.000 0.208 335 K C 1.000 177.596 176.600 -0.006 0.000 1.043 335 K CA 0.711 56.996 56.287 -0.003 0.000 0.938 335 K CB -0.005 32.480 32.500 -0.026 0.000 0.724 335 K HN -0.080 nan 8.250 nan 0.000 0.438 336 L N 1.844 123.049 121.223 -0.031 0.000 2.728 336 L HA 0.106 4.446 4.340 0.000 0.000 0.235 336 L C -0.395 176.489 176.870 0.023 0.000 1.197 336 L CA 0.147 54.962 54.840 -0.042 0.000 0.992 336 L CB -0.714 41.275 42.059 -0.117 0.000 1.263 336 L HN 0.035 nan 8.230 nan 0.000 0.484 337 K N 0.000 120.452 120.400 0.086 0.000 2.780 337 K HA 0.000 4.320 4.320 0.000 0.000 0.191 337 K CA 0.000 56.364 56.287 0.129 0.000 0.838 337 K CB 0.000 32.569 32.500 0.115 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543