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_B DATA FIRST_RESID 247 DATA SEQUENCE HMASMQLEDL RQQLQQAEEA LVAKQELIDK LKEEAEQHKI VMETVPVLKA DATA SEQUENCE QADIYKADFQ AERHAREKLV EKKEYLQEQL EQLQREFNKL K 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 247 H HA 0.000 nan 4.556 nan 0.000 0.296 247 H C 0.000 175.328 175.328 -0.000 0.000 0.993 247 H CA 0.000 56.048 56.048 0.000 0.000 1.023 247 H CB 0.000 29.762 29.762 0.000 0.000 1.292 248 M N 1.123 120.822 119.600 0.165 0.000 2.259 248 M HA 0.584 5.064 4.480 -0.000 0.000 0.304 248 M C 0.493 176.831 176.300 0.062 0.000 1.019 248 M CA -0.252 55.094 55.300 0.077 0.000 0.922 248 M CB 1.784 34.413 32.600 0.047 0.000 1.600 248 M HN 0.762 nan 8.290 nan 0.000 0.433 249 A N 2.859 125.704 122.820 0.042 0.000 1.969 249 A HA -0.211 4.109 4.320 -0.000 0.000 0.223 249 A C 1.985 179.585 177.584 0.028 0.000 1.218 249 A CA 2.838 54.894 52.037 0.031 0.000 0.667 249 A CB -1.134 17.878 19.000 0.020 0.000 0.826 249 A HN 0.914 nan 8.150 nan 0.000 0.472 250 S N -1.641 114.073 115.700 0.023 0.000 2.380 250 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 250 S C 2.037 176.646 174.600 0.016 0.000 1.043 250 S CA 1.893 60.102 58.200 0.016 0.000 1.038 250 S CB -0.300 62.906 63.200 0.011 0.000 0.872 250 S HN 0.524 nan 8.310 nan 0.000 0.456 251 M N 0.372 119.987 119.600 0.024 0.000 2.287 251 M HA 0.035 4.515 4.480 -0.000 0.000 0.266 251 M C 2.023 178.342 176.300 0.032 0.000 1.079 251 M CA 1.198 56.506 55.300 0.014 0.000 1.146 251 M CB -0.989 31.609 32.600 -0.003 0.000 1.374 251 M HN 0.355 nan 8.290 nan 0.000 0.435 252 Q N 0.010 119.847 119.800 0.062 0.000 2.230 252 Q HA -0.009 4.331 4.340 -0.000 0.000 0.202 252 Q C 2.021 178.044 176.000 0.037 0.000 0.963 252 Q CA 0.860 56.703 55.803 0.067 0.000 0.866 252 Q CB -0.113 28.669 28.738 0.074 0.000 0.931 252 Q HN 0.419 nan 8.270 nan 0.000 0.452 253 L N 0.539 121.777 121.223 0.026 0.000 2.046 253 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 253 L C 2.225 179.103 176.870 0.013 0.000 1.077 253 L CA 0.911 55.761 54.840 0.017 0.000 0.747 253 L CB -0.239 41.828 42.059 0.013 0.000 0.896 253 L HN 0.178 nan 8.230 nan 0.000 0.432 254 E N -0.278 119.929 120.200 0.011 0.000 2.028 254 E HA -0.219 4.131 4.350 -0.000 0.000 0.190 254 E C 1.811 178.415 176.600 0.006 0.000 0.984 254 E CA 0.932 57.335 56.400 0.005 0.000 0.800 254 E CB -0.531 29.167 29.700 -0.002 0.000 0.758 254 E HN 0.330 nan 8.360 nan 0.000 0.448 255 D N 0.712 121.119 120.400 0.011 0.000 2.191 255 D HA -0.204 4.436 4.640 -0.000 0.000 0.190 255 D C 2.080 178.391 176.300 0.017 0.000 1.007 255 D CA 1.147 55.157 54.000 0.017 0.000 0.865 255 D CB -0.125 40.699 40.800 0.039 0.000 0.929 255 D HN 0.134 nan 8.370 nan 0.000 0.447 256 L N -0.239 120.995 121.223 0.019 0.000 2.044 256 L HA -0.034 4.306 4.340 -0.000 0.000 0.205 256 L C 2.945 179.821 176.870 0.010 0.000 1.075 256 L CA 0.651 55.500 54.840 0.015 0.000 0.747 256 L CB -0.271 41.797 42.059 0.015 0.000 0.903 256 L HN -0.064 nan 8.230 nan 0.000 0.435 257 R N -0.383 120.122 120.500 0.008 0.000 2.120 257 R HA -0.219 4.120 4.340 -0.000 0.000 0.234 257 R C 2.295 178.597 176.300 0.004 0.000 1.123 257 R CA 1.389 57.492 56.100 0.005 0.000 0.975 257 R CB -0.133 30.169 30.300 0.004 0.000 0.866 257 R HN 0.288 nan 8.270 nan 0.000 0.446 258 Q N 0.788 120.590 119.800 0.004 0.000 2.046 258 Q HA -0.207 4.133 4.340 -0.000 0.000 0.200 258 Q C 1.925 177.927 176.000 0.004 0.000 0.975 258 Q CA 1.982 57.787 55.803 0.003 0.000 0.836 258 Q CB 0.092 28.830 28.738 0.001 0.000 0.896 258 Q HN 0.451 nan 8.270 nan 0.000 0.428 259 Q N -0.784 119.020 119.800 0.006 0.000 2.451 259 Q HA -0.049 4.291 4.340 -0.000 0.000 0.206 259 Q C 1.669 177.672 176.000 0.006 0.000 0.947 259 Q CA 0.549 56.356 55.803 0.007 0.000 0.937 259 Q CB -0.052 28.691 28.738 0.009 0.000 1.025 259 Q HN 0.374 nan 8.270 nan 0.000 0.511 260 L N 0.539 121.766 121.223 0.005 0.000 2.179 260 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 260 L C 2.303 179.175 176.870 0.003 0.000 1.096 260 L CA 1.340 56.182 54.840 0.004 0.000 0.779 260 L CB -0.168 41.894 42.059 0.004 0.000 0.922 260 L HN 0.135 nan 8.230 nan 0.000 0.443 261 Q N -0.504 119.298 119.800 0.003 0.000 2.170 261 Q HA -0.221 4.119 4.340 -0.000 0.000 0.203 261 Q C 2.162 178.163 176.000 0.002 0.000 0.976 261 Q CA 1.291 57.095 55.803 0.002 0.000 0.858 261 Q CB -0.071 28.668 28.738 0.001 0.000 0.907 261 Q HN 0.527 nan 8.270 nan 0.000 0.433 262 Q N 0.051 119.853 119.800 0.002 0.000 1.948 262 Q HA -0.091 4.249 4.340 -0.000 0.000 0.205 262 Q C 1.984 177.986 176.000 0.002 0.000 0.992 262 Q CA 2.218 58.022 55.803 0.003 0.000 0.849 262 Q CB -0.852 27.888 28.738 0.003 0.000 0.918 262 Q HN 0.389 nan 8.270 nan 0.000 0.421 263 A N 0.223 123.044 122.820 0.003 0.000 1.917 263 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 263 A C 2.068 179.654 177.584 0.002 0.000 1.182 263 A CA 2.009 54.047 52.037 0.003 0.000 0.633 263 A CB -0.740 18.262 19.000 0.003 0.000 0.819 263 A HN 0.502 nan 8.150 nan 0.000 0.448 264 E N -0.576 119.626 120.200 0.002 0.000 2.077 264 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 264 E C 2.036 178.637 176.600 0.001 0.000 0.989 264 E CA 1.249 57.650 56.400 0.001 0.000 0.800 264 E CB -0.083 29.618 29.700 0.001 0.000 0.746 264 E HN 0.747 nan 8.360 nan 0.000 0.452 265 E N -0.163 120.037 120.200 0.001 0.000 2.072 265 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 265 E C 2.034 178.634 176.600 0.001 0.000 0.985 265 E CA 0.802 57.202 56.400 0.001 0.000 0.801 265 E CB -0.097 29.604 29.700 0.001 0.000 0.750 265 E HN 0.275 nan 8.360 nan 0.000 0.452 266 A N 1.278 124.099 122.820 0.001 0.000 1.933 266 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 266 A C 2.172 179.757 177.584 0.001 0.000 1.175 266 A CA 0.952 52.990 52.037 0.002 0.000 0.628 266 A CB -0.610 18.391 19.000 0.002 0.000 0.814 266 A HN 0.160 nan 8.150 nan 0.000 0.444 267 L N 0.048 121.272 121.223 0.001 0.000 2.131 267 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 267 L C 2.566 179.436 176.870 0.001 0.000 1.092 267 L CA 1.617 56.457 54.840 0.001 0.000 0.759 267 L CB -0.364 41.695 42.059 0.001 0.000 0.903 267 L HN 0.504 nan 8.230 nan 0.000 0.435 268 V N -4.297 115.618 119.914 0.000 0.000 2.788 268 V HA 0.079 4.199 4.120 -0.000 0.000 0.251 268 V C 2.410 178.504 176.094 -0.000 0.000 1.068 268 V CA 1.096 63.396 62.300 -0.000 0.000 1.090 268 V CB -0.627 31.195 31.823 -0.000 0.000 0.710 268 V HN 0.250 nan 8.190 nan 0.000 0.467 269 A N 0.328 123.148 122.820 0.000 0.000 1.929 269 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 269 A C 2.339 179.924 177.584 0.001 0.000 1.176 269 A CA 1.644 53.681 52.037 0.001 0.000 0.628 269 A CB -0.419 18.581 19.000 0.001 0.000 0.816 269 A HN 0.513 nan 8.150 nan 0.000 0.444 270 K N -0.997 119.403 120.400 0.001 0.000 2.116 270 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 270 K C 2.293 178.894 176.600 0.001 0.000 1.052 270 K CA 1.347 57.635 56.287 0.001 0.000 0.952 270 K CB -0.029 32.472 32.500 0.002 0.000 0.729 270 K HN 0.468 nan 8.250 nan 0.000 0.446 271 Q N 1.603 121.403 119.800 0.000 0.000 2.119 271 Q HA -0.151 4.189 4.340 -0.000 0.000 0.201 271 Q C 1.644 177.643 176.000 -0.002 0.000 0.972 271 Q CA 1.594 57.397 55.803 -0.001 0.000 0.847 271 Q CB 0.037 28.774 28.738 -0.001 0.000 0.903 271 Q HN 0.247 nan 8.270 nan 0.000 0.433 272 E N -0.901 119.298 120.200 -0.002 0.000 2.110 272 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 272 E C 1.637 178.236 176.600 -0.003 0.000 0.988 272 E CA 0.964 57.363 56.400 -0.002 0.000 0.804 272 E CB -0.112 29.587 29.700 -0.002 0.000 0.745 272 E HN 0.345 nan 8.360 nan 0.000 0.458 273 L N 0.695 121.918 121.223 -0.001 0.000 2.093 273 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 273 L C 1.932 178.802 176.870 -0.000 0.000 1.085 273 L CA 1.372 56.212 54.840 0.000 0.000 0.755 273 L CB -0.291 41.770 42.059 0.003 0.000 0.904 273 L HN 0.218 nan 8.230 nan 0.000 0.435 274 I N -0.273 120.297 120.570 -0.001 0.000 2.163 274 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 274 I C 1.996 178.109 176.117 -0.006 0.000 1.085 274 I CA 1.618 62.917 61.300 -0.002 0.000 1.347 274 I CB -0.486 37.514 38.000 -0.001 0.000 1.044 274 I HN 0.324 nan 8.210 nan 0.000 0.408 275 D N 0.838 121.233 120.400 -0.008 0.000 2.144 275 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 275 D C 2.090 178.379 176.300 -0.018 0.000 0.984 275 D CA 1.110 55.103 54.000 -0.012 0.000 0.834 275 D CB -0.276 40.517 40.800 -0.010 0.000 0.955 275 D HN 0.367 nan 8.370 nan 0.000 0.465 276 K N 0.372 120.763 120.400 -0.015 0.000 2.148 276 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 276 K C 2.370 178.955 176.600 -0.025 0.000 1.050 276 K CA 0.327 56.603 56.287 -0.019 0.000 0.942 276 K CB -0.073 32.421 32.500 -0.010 0.000 0.724 276 K HN 0.179 nan 8.250 nan 0.000 0.446 277 L N 0.991 122.205 121.223 -0.016 0.000 2.072 277 L HA -0.160 4.180 4.340 -0.000 0.000 0.205 277 L C 2.360 179.210 176.870 -0.033 0.000 1.079 277 L CA 1.239 56.071 54.840 -0.013 0.000 0.752 277 L CB -0.173 41.889 42.059 0.006 0.000 0.906 277 L HN 0.105 nan 8.230 nan 0.000 0.436 278 K N 0.145 120.528 120.400 -0.029 0.000 2.026 278 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 278 K C 1.925 178.490 176.600 -0.057 0.000 1.048 278 K CA 1.838 58.105 56.287 -0.033 0.000 0.929 278 K CB -0.188 32.300 32.500 -0.021 0.000 0.713 278 K HN 0.467 nan 8.250 nan 0.000 0.439 279 E N 1.134 121.298 120.200 -0.060 0.000 2.204 279 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 279 E C 1.482 178.006 176.600 -0.126 0.000 0.990 279 E CA 1.171 57.528 56.400 -0.071 0.000 0.821 279 E CB -0.018 29.651 29.700 -0.052 0.000 0.750 279 E HN 0.363 nan 8.360 nan 0.000 0.477 280 E N 0.786 120.885 120.200 -0.169 0.000 2.086 280 E HA -0.023 4.327 4.350 -0.000 0.000 0.190 280 E C 2.166 178.391 176.600 -0.624 0.000 0.975 280 E CA 0.731 56.922 56.400 -0.348 0.000 0.813 280 E CB -0.073 29.473 29.700 -0.257 0.000 0.768 280 E HN 0.398 nan 8.360 nan 0.000 0.457 281 A N 1.446 124.076 122.820 -0.315 0.000 1.978 281 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 281 A C 2.037 179.555 177.584 -0.108 0.000 1.170 281 A CA 1.751 53.705 52.037 -0.137 0.000 0.636 281 A CB -0.396 18.601 19.000 -0.006 0.000 0.810 281 A HN 0.116 nan 8.150 nan 0.000 0.448 282 E N 0.308 120.436 120.200 -0.120 0.000 2.051 282 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 282 E C 2.089 178.646 176.600 -0.070 0.000 0.991 282 E CA 1.901 58.258 56.400 -0.071 0.000 0.799 282 E CB -0.428 29.236 29.700 -0.060 0.000 0.748 282 E HN 0.734 nan 8.360 nan 0.000 0.449 283 Q N -1.234 118.485 119.800 -0.134 0.000 2.291 283 Q HA -0.094 4.246 4.340 -0.000 0.000 0.205 283 Q C 1.904 177.906 176.000 0.003 0.000 0.970 283 Q CA 1.273 57.026 55.803 -0.083 0.000 0.876 283 Q CB -0.181 28.492 28.738 -0.108 0.000 0.935 283 Q HN 0.608 nan 8.270 nan 0.000 0.455 284 H N -0.180 118.889 119.070 -0.001 0.000 2.436 284 H HA 0.023 4.579 4.556 -0.000 0.000 0.294 284 H C 1.850 177.177 175.328 -0.002 0.000 1.048 284 H CA 0.511 56.558 56.048 -0.001 0.000 1.353 284 H CB 0.299 30.061 29.762 -0.001 0.000 1.414 284 H HN 0.019 nan 8.280 nan 0.000 0.536 285 K N 1.393 121.856 120.400 0.104 0.000 2.167 285 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 285 K C 2.003 178.625 176.600 0.037 0.000 1.052 285 K CA 0.819 57.141 56.287 0.058 0.000 0.956 285 K CB 0.136 32.656 32.500 0.034 0.000 0.735 285 K HN 0.391 nan 8.250 nan 0.000 0.451 286 I N -1.263 119.325 120.570 0.030 0.000 2.830 286 I HA -0.117 4.053 4.170 -0.000 0.000 0.263 286 I C 1.785 177.916 176.117 0.024 0.000 1.230 286 I CA 0.571 61.883 61.300 0.019 0.000 1.480 286 I CB -0.225 37.781 38.000 0.009 0.000 1.095 286 I HN -0.139 nan 8.210 nan 0.000 0.455 287 V N -1.465 118.472 119.914 0.039 0.000 2.599 287 V HA 0.013 4.133 4.120 -0.000 0.000 0.245 287 V C 2.408 178.517 176.094 0.025 0.000 1.046 287 V CA 1.002 63.322 62.300 0.034 0.000 1.065 287 V CB -0.599 31.250 31.823 0.043 0.000 0.703 287 V HN 0.362 nan 8.190 nan 0.000 0.464 288 M N 1.061 120.680 119.600 0.031 0.000 2.202 288 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 288 M C 2.262 178.569 176.300 0.011 0.000 1.063 288 M CA 2.499 57.811 55.300 0.019 0.000 1.097 288 M CB -0.515 32.099 32.600 0.024 0.000 1.382 288 M HN 0.672 nan 8.290 nan 0.000 0.413 289 E N 0.426 120.633 120.200 0.012 0.000 2.130 289 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 289 E C 1.724 178.325 176.600 0.001 0.000 0.998 289 E CA 2.208 58.611 56.400 0.005 0.000 0.806 289 E CB -0.180 29.524 29.700 0.005 0.000 0.738 289 E HN 0.576 nan 8.360 nan 0.000 0.459 290 T N -1.961 112.595 114.554 0.003 0.000 2.962 290 T HA -0.063 4.287 4.350 -0.000 0.000 0.270 290 T C 1.854 176.550 174.700 -0.007 0.000 1.088 290 T CA 1.052 63.152 62.100 -0.001 0.000 1.127 290 T CB -0.352 68.518 68.868 0.003 0.000 0.883 290 T HN 0.068 nan 8.240 nan 0.000 0.493 291 V N 2.896 122.807 119.914 -0.005 0.000 2.223 291 V HA -0.051 4.069 4.120 -0.000 0.000 0.244 291 V C -0.051 176.034 176.094 -0.015 0.000 1.045 291 V CA 1.821 64.115 62.300 -0.009 0.000 1.000 291 V CB -1.576 30.242 31.823 -0.007 0.000 0.635 291 V HN 0.396 nan 8.190 nan 0.000 0.445 292 P HA -0.078 nan 4.420 nan 0.000 0.219 292 P C 1.772 179.056 177.300 -0.026 0.000 1.146 292 P CA 1.035 64.124 63.100 -0.018 0.000 0.808 292 P CB -0.080 31.611 31.700 -0.014 0.000 0.779 293 V N -0.454 119.445 119.914 -0.025 0.000 2.244 293 V HA -0.202 3.918 4.120 -0.000 0.000 0.244 293 V C 2.418 178.483 176.094 -0.049 0.000 1.042 293 V CA 1.486 63.766 62.300 -0.034 0.000 1.006 293 V CB -1.253 30.556 31.823 -0.025 0.000 0.641 293 V HN 0.059 nan 8.190 nan 0.000 0.446 294 L N -0.082 121.119 121.223 -0.037 0.000 2.079 294 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 294 L C 2.625 179.464 176.870 -0.052 0.000 1.081 294 L CA 2.171 56.987 54.840 -0.040 0.000 0.752 294 L CB -0.297 41.750 42.059 -0.019 0.000 0.896 294 L HN 0.378 nan 8.230 nan 0.000 0.433 295 K N -0.334 120.041 120.400 -0.041 0.000 2.007 295 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 295 K C 2.064 178.631 176.600 -0.056 0.000 1.047 295 K CA 1.277 57.541 56.287 -0.039 0.000 0.937 295 K CB -0.226 32.259 32.500 -0.026 0.000 0.718 295 K HN 0.257 nan 8.250 nan 0.000 0.438 296 A N 1.231 124.016 122.820 -0.059 0.000 1.892 296 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 296 A C 2.203 179.717 177.584 -0.117 0.000 1.188 296 A CA 2.076 54.072 52.037 -0.068 0.000 0.631 296 A CB -0.952 18.012 19.000 -0.058 0.000 0.822 296 A HN 0.647 nan 8.150 nan 0.000 0.447 297 Q N -0.823 118.877 119.800 -0.165 0.000 2.096 297 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 297 Q C 2.210 177.958 176.000 -0.420 0.000 0.982 297 Q CA 1.769 57.377 55.803 -0.325 0.000 0.850 297 Q CB -0.359 28.183 28.738 -0.328 0.000 0.901 297 Q HN 0.647 nan 8.270 nan 0.000 0.422 298 A N 0.820 123.511 122.820 -0.214 0.000 1.933 298 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 298 A C 1.644 179.207 177.584 -0.035 0.000 1.175 298 A CA 1.730 53.715 52.037 -0.087 0.000 0.628 298 A CB -0.514 18.473 19.000 -0.022 0.000 0.814 298 A HN 0.444 nan 8.150 nan 0.000 0.444 299 D N -0.247 120.123 120.400 -0.050 0.000 2.178 299 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 299 D C 1.697 177.995 176.300 -0.004 0.000 0.980 299 D CA 0.972 54.965 54.000 -0.013 0.000 0.842 299 D CB -0.255 40.534 40.800 -0.019 0.000 0.948 299 D HN 0.435 nan 8.370 nan 0.000 0.472 300 I N 0.115 120.645 120.570 -0.067 0.000 2.226 300 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 300 I C 2.176 178.360 176.117 0.112 0.000 1.100 300 I CA 1.090 62.370 61.300 -0.034 0.000 1.374 300 I CB -0.292 37.628 38.000 -0.133 0.000 1.057 300 I HN 0.098 nan 8.210 nan 0.000 0.413 301 Y N -0.099 120.224 120.300 0.038 0.000 2.263 301 Y HA -0.225 4.325 4.550 -0.000 0.000 0.292 301 Y C 2.624 178.578 175.900 0.090 0.000 1.130 301 Y CA 0.570 58.702 58.100 0.053 0.000 1.179 301 Y CB -0.168 38.312 38.460 0.032 0.000 0.998 301 Y HN 0.086 nan 8.280 nan 0.000 0.532 302 K N 0.893 121.429 120.400 0.227 0.000 1.985 302 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 302 K C 2.377 179.103 176.600 0.209 0.000 1.047 302 K CA 1.238 57.651 56.287 0.211 0.000 0.932 302 K CB -0.371 32.210 32.500 0.136 0.000 0.716 302 K HN 0.185 nan 8.250 nan 0.000 0.439 303 A N 1.604 124.501 122.820 0.129 0.000 1.940 303 A HA -0.283 4.037 4.320 -0.000 0.000 0.221 303 A C 1.799 179.436 177.584 0.088 0.000 1.190 303 A CA 2.346 54.431 52.037 0.081 0.000 0.647 303 A CB -0.793 18.237 19.000 0.049 0.000 0.821 303 A HN 0.457 nan 8.150 nan 0.000 0.457 304 D N -1.370 119.117 120.400 0.144 0.000 2.077 304 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 304 D C 1.686 178.065 176.300 0.133 0.000 0.986 304 D CA 1.453 55.533 54.000 0.134 0.000 0.829 304 D CB -0.594 40.312 40.800 0.177 0.000 0.983 304 D HN 0.423 nan 8.370 nan 0.000 0.453 305 F N 1.957 121.935 119.950 0.047 0.000 2.032 305 F HA -0.329 4.198 4.527 -0.000 0.000 0.297 305 F C 2.444 178.265 175.800 0.036 0.000 1.125 305 F CA 2.104 60.123 58.000 0.032 0.000 1.202 305 F CB -0.665 38.353 39.000 0.029 0.000 0.958 305 F HN -0.032 nan 8.300 nan 0.000 0.491 306 Q N 0.399 120.043 119.800 -0.259 0.000 2.014 306 Q HA -0.236 4.104 4.340 -0.000 0.000 0.207 306 Q C 2.522 178.350 176.000 -0.286 0.000 0.993 306 Q CA 2.098 57.649 55.803 -0.420 0.000 0.850 306 Q CB -0.857 27.812 28.738 -0.116 0.000 0.916 306 Q HN 0.610 nan 8.270 nan 0.000 0.417 307 A N 1.032 123.769 122.820 -0.138 0.000 1.896 307 A HA -0.372 3.948 4.320 -0.000 0.000 0.220 307 A C 1.991 179.546 177.584 -0.048 0.000 1.206 307 A CA 2.139 54.129 52.037 -0.078 0.000 0.647 307 A CB -0.874 18.102 19.000 -0.041 0.000 0.828 307 A HN 0.405 nan 8.150 nan 0.000 0.455 308 E N -0.572 119.574 120.200 -0.090 0.000 2.049 308 E HA -0.257 4.093 4.350 -0.000 0.000 0.198 308 E C 2.171 178.699 176.600 -0.120 0.000 1.007 308 E CA 1.968 58.322 56.400 -0.076 0.000 0.809 308 E CB -0.232 29.439 29.700 -0.049 0.000 0.749 308 E HN 0.495 nan 8.360 nan 0.000 0.450 309 R N -0.046 120.280 120.500 -0.291 0.000 2.091 309 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 309 R C 2.476 178.708 176.300 -0.114 0.000 1.136 309 R CA 2.275 58.210 56.100 -0.275 0.000 0.959 309 R CB -1.095 28.862 30.300 -0.572 0.000 0.856 309 R HN 0.505 nan 8.270 nan 0.000 0.437 310 H N -0.531 118.429 119.070 -0.183 0.000 2.390 310 H HA -0.125 4.431 4.556 -0.000 0.000 0.298 310 H C 1.395 176.676 175.328 -0.079 0.000 1.106 310 H CA 1.881 57.863 56.048 -0.111 0.000 1.297 310 H CB 0.112 29.814 29.762 -0.100 0.000 1.375 310 H HN 0.386 nan 8.280 nan 0.000 0.509 311 A N 1.554 124.344 122.820 -0.051 0.000 1.874 311 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 311 A C 2.524 180.052 177.584 -0.093 0.000 1.189 311 A CA 0.899 52.886 52.037 -0.084 0.000 0.615 311 A CB -0.437 18.555 19.000 -0.013 0.000 0.830 311 A HN 0.289 nan 8.150 nan 0.000 0.443 312 R N 0.497 120.956 120.500 -0.067 0.000 2.081 312 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 312 R C 1.708 177.972 176.300 -0.060 0.000 1.131 312 R CA 2.046 58.116 56.100 -0.049 0.000 0.960 312 R CB -0.546 29.735 30.300 -0.031 0.000 0.856 312 R HN 0.686 nan 8.270 nan 0.000 0.436 313 E N 0.424 120.575 120.200 -0.082 0.000 2.051 313 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 313 E C 2.152 178.692 176.600 -0.099 0.000 0.991 313 E CA 1.506 57.858 56.400 -0.080 0.000 0.799 313 E CB 0.040 29.689 29.700 -0.085 0.000 0.748 313 E HN 0.339 nan 8.360 nan 0.000 0.449 314 K N 0.352 120.657 120.400 -0.158 0.000 2.063 314 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 314 K C 2.204 178.750 176.600 -0.089 0.000 1.048 314 K CA 1.066 57.263 56.287 -0.151 0.000 0.928 314 K CB -0.188 32.186 32.500 -0.211 0.000 0.713 314 K HN 0.131 nan 8.250 nan 0.000 0.442 315 L N 0.478 121.659 121.223 -0.070 0.000 2.093 315 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 315 L C 2.343 179.201 176.870 -0.020 0.000 1.085 315 L CA 0.614 55.430 54.840 -0.039 0.000 0.755 315 L CB -0.406 41.636 42.059 -0.029 0.000 0.904 315 L HN -0.055 nan 8.230 nan 0.000 0.435 316 V N 0.197 120.098 119.914 -0.022 0.000 2.282 316 V HA -0.369 3.751 4.120 -0.000 0.000 0.249 316 V C 2.532 178.627 176.094 0.003 0.000 1.057 316 V CA 2.377 64.672 62.300 -0.008 0.000 1.032 316 V CB -0.455 31.362 31.823 -0.010 0.000 0.645 316 V HN 0.575 nan 8.190 nan 0.000 0.447 317 E N -0.027 120.169 120.200 -0.005 0.000 2.076 317 E HA -0.253 4.097 4.350 -0.000 0.000 0.190 317 E C 2.238 178.862 176.600 0.041 0.000 0.979 317 E CA 1.057 57.464 56.400 0.012 0.000 0.807 317 E CB -0.107 29.586 29.700 -0.012 0.000 0.761 317 E HN 0.355 nan 8.360 nan 0.000 0.454 318 K N 1.839 122.246 120.400 0.012 0.000 2.074 318 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 318 K C 1.995 178.656 176.600 0.102 0.000 1.048 318 K CA 1.631 57.940 56.287 0.037 0.000 0.926 318 K CB -0.293 32.203 32.500 -0.007 0.000 0.713 318 K HN 0.011 nan 8.250 nan 0.000 0.444 319 K N 0.437 120.871 120.400 0.057 0.000 1.991 319 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 319 K C 1.722 178.357 176.600 0.059 0.000 1.049 319 K CA 1.749 58.066 56.287 0.049 0.000 0.932 319 K CB -0.172 32.342 32.500 0.024 0.000 0.717 319 K HN 0.173 nan 8.250 nan 0.000 0.441 320 E N -0.070 120.163 120.200 0.056 0.000 2.136 320 E HA -0.258 4.092 4.350 -0.000 0.000 0.202 320 E C 1.911 178.552 176.600 0.067 0.000 1.019 320 E CA 1.446 57.876 56.400 0.049 0.000 0.819 320 E CB -0.619 29.110 29.700 0.049 0.000 0.739 320 E HN 0.470 nan 8.360 nan 0.000 0.458 321 Y N 1.208 121.500 120.300 -0.013 0.000 2.133 321 Y HA -0.144 4.406 4.550 -0.000 0.000 0.287 321 Y C 2.331 178.224 175.900 -0.012 0.000 1.134 321 Y CA 1.396 59.488 58.100 -0.013 0.000 1.133 321 Y CB -0.320 38.131 38.460 -0.015 0.000 0.987 321 Y HN -0.080 nan 8.280 nan 0.000 0.502 322 L N -0.160 121.098 121.223 0.058 0.000 2.027 322 L HA -0.237 4.103 4.340 -0.000 0.000 0.206 322 L C 2.553 179.366 176.870 -0.096 0.000 1.074 322 L CA 1.764 56.582 54.840 -0.036 0.000 0.745 322 L CB -0.833 41.262 42.059 0.060 0.000 0.898 322 L HN 0.242 nan 8.230 nan 0.000 0.433 323 Q N 0.647 120.418 119.800 -0.048 0.000 2.156 323 Q HA -0.291 4.049 4.340 -0.000 0.000 0.211 323 Q C 1.952 177.904 176.000 -0.079 0.000 0.995 323 Q CA 2.083 57.858 55.803 -0.047 0.000 0.877 323 Q CB -0.074 28.651 28.738 -0.022 0.000 0.920 323 Q HN 0.435 nan 8.270 nan 0.000 0.416 324 E N -1.405 118.720 120.200 -0.124 0.000 2.112 324 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 324 E C 2.029 178.515 176.600 -0.191 0.000 0.979 324 E CA 0.688 57.000 56.400 -0.147 0.000 0.814 324 E CB 0.144 29.743 29.700 -0.167 0.000 0.762 324 E HN 0.349 nan 8.360 nan 0.000 0.460 325 Q N 0.638 120.264 119.800 -0.289 0.000 2.020 325 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 325 Q C 2.221 178.140 176.000 -0.135 0.000 0.982 325 Q CA 0.882 56.534 55.803 -0.251 0.000 0.838 325 Q CB -0.531 28.028 28.738 -0.298 0.000 0.899 325 Q HN 0.304 nan 8.270 nan 0.000 0.423 326 L N 0.696 121.852 121.223 -0.111 0.000 2.261 326 L HA -0.222 4.118 4.340 -0.000 0.000 0.216 326 L C 1.921 178.758 176.870 -0.054 0.000 1.114 326 L CA 1.240 56.036 54.840 -0.072 0.000 0.777 326 L CB -0.070 41.954 42.059 -0.058 0.000 0.910 326 L HN 0.252 nan 8.230 nan 0.000 0.440 327 E N -0.791 119.373 120.200 -0.061 0.000 2.028 327 E HA -0.210 4.140 4.350 -0.000 0.000 0.190 327 E C 2.122 178.703 176.600 -0.032 0.000 0.984 327 E CA 0.854 57.230 56.400 -0.041 0.000 0.800 327 E CB 0.127 29.800 29.700 -0.045 0.000 0.758 327 E HN 0.250 nan 8.360 nan 0.000 0.448 328 Q N 0.279 120.050 119.800 -0.049 0.000 1.975 328 Q HA -0.108 4.232 4.340 -0.000 0.000 0.205 328 Q C 2.321 178.317 176.000 -0.008 0.000 0.990 328 Q CA 1.236 57.020 55.803 -0.031 0.000 0.845 328 Q CB -0.721 27.989 28.738 -0.047 0.000 0.913 328 Q HN 0.314 nan 8.270 nan 0.000 0.420 329 L N 0.345 121.557 121.223 -0.018 0.000 2.079 329 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 329 L C 2.455 179.356 176.870 0.052 0.000 1.081 329 L CA 1.449 56.293 54.840 0.006 0.000 0.752 329 L CB -0.356 41.684 42.059 -0.032 0.000 0.896 329 L HN 0.349 nan 8.230 nan 0.000 0.433 330 Q N 0.251 120.072 119.800 0.034 0.000 2.061 330 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 330 Q C 2.221 178.282 176.000 0.102 0.000 0.984 330 Q CA 1.732 57.585 55.803 0.083 0.000 0.846 330 Q CB -0.144 28.619 28.738 0.042 0.000 0.902 330 Q HN 0.201 nan 8.270 nan 0.000 0.421 331 R N -0.370 120.162 120.500 0.053 0.000 2.117 331 R HA -0.178 4.162 4.340 -0.000 0.000 0.243 331 R C 1.828 178.155 176.300 0.046 0.000 1.143 331 R CA 1.640 57.763 56.100 0.037 0.000 0.968 331 R CB 0.022 30.331 30.300 0.015 0.000 0.863 331 R HN 0.273 nan 8.270 nan 0.000 0.444 332 E N -0.258 119.981 120.200 0.065 0.000 2.046 332 E HA -0.186 4.164 4.350 -0.000 0.000 0.190 332 E C 1.660 178.322 176.600 0.104 0.000 0.982 332 E CA 0.951 57.394 56.400 0.071 0.000 0.800 332 E CB -0.456 29.290 29.700 0.076 0.000 0.756 332 E HN 0.304 nan 8.360 nan 0.000 0.449 333 F N 2.185 122.128 119.950 -0.012 0.000 2.451 333 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 333 F C 1.499 177.293 175.800 -0.009 0.000 1.101 333 F CA 0.826 58.820 58.000 -0.010 0.000 1.436 333 F CB 0.123 39.117 39.000 -0.010 0.000 1.074 333 F HN -0.047 nan 8.300 nan 0.000 0.553 334 N N 0.045 118.767 118.700 0.038 0.000 2.336 334 N HA -0.085 4.655 4.740 -0.000 0.000 0.177 334 N C 1.776 177.242 175.510 -0.074 0.000 1.018 334 N CA 0.699 53.726 53.050 -0.039 0.000 0.878 334 N CB -0.398 38.099 38.487 0.017 0.000 0.997 334 N HN 0.246 nan 8.380 nan 0.000 0.433 335 K N 0.446 120.820 120.400 -0.042 0.000 2.362 335 K HA -0.012 4.308 4.320 -0.000 0.000 0.200 335 K C 0.563 177.117 176.600 -0.075 0.000 1.046 335 K CA 0.376 56.636 56.287 -0.044 0.000 0.952 335 K CB 0.010 32.500 32.500 -0.018 0.000 0.753 335 K HN -0.001 nan 8.250 nan 0.000 0.466 336 L N 2.044 123.189 121.223 -0.130 0.000 2.805 336 L HA 0.093 4.433 4.340 -0.000 0.000 0.237 336 L C -0.418 176.324 176.870 -0.214 0.000 1.252 336 L CA 0.078 54.819 54.840 -0.166 0.000 1.064 336 L CB -0.466 41.482 42.059 -0.184 0.000 1.361 336 L HN -0.022 nan 8.230 nan 0.000 0.474 337 K N 0.000 120.299 120.400 -0.168 0.000 2.780 337 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 337 K CA 0.000 56.208 56.287 -0.132 0.000 0.838 337 K CB 0.000 32.432 32.500 -0.113 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543