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 1npv_1_B DATA FIRST_RESID 201 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P C 0.000 177.318 177.300 0.029 0.000 1.155 201 P CA 0.000 63.125 63.100 0.042 0.000 0.800 201 P CB 0.000 31.730 31.700 0.051 0.000 0.726 202 Q N 1.131 120.950 119.800 0.032 0.000 2.333 202 Q HA 0.623 4.973 4.340 0.017 0.000 0.265 202 Q C -1.063 174.961 176.000 0.040 0.000 0.989 202 Q CA -0.663 55.159 55.803 0.031 0.000 0.842 202 Q CB 1.045 29.804 28.738 0.034 0.000 1.262 202 Q HN 0.408 nan 8.270 nan 0.000 0.451 203 I N 4.206 124.796 120.570 0.034 0.000 2.330 203 I HA 0.239 4.419 4.170 0.017 0.000 0.289 203 I C 0.518 176.660 176.117 0.041 0.000 1.001 203 I CA -0.653 60.671 61.300 0.040 0.000 1.193 203 I CB 1.641 39.657 38.000 0.027 0.000 1.345 203 I HN 0.670 nan 8.210 nan 0.000 0.461 204 T N 3.727 118.326 114.554 0.074 0.000 2.849 204 T HA 0.425 4.785 4.350 0.017 0.000 0.284 204 T C 0.565 175.269 174.700 0.006 0.000 1.004 204 T CA -0.615 61.531 62.100 0.076 0.000 1.021 204 T CB 1.334 70.355 68.868 0.256 0.000 1.013 204 T HN 0.470 nan 8.240 nan 0.000 0.527 205 L N 0.026 121.150 121.223 -0.166 0.000 2.818 205 L HA 0.306 4.657 4.340 0.017 0.000 0.243 205 L C 1.135 177.859 176.870 -0.243 0.000 1.185 205 L CA -0.524 54.197 54.840 -0.198 0.000 0.988 205 L CB -0.317 41.605 42.059 -0.228 0.000 1.292 205 L HN 0.764 nan 8.230 nan 0.000 0.519 206 W N 0.699 122.001 121.300 0.004 0.000 2.392 206 W HA -0.053 4.617 4.660 0.017 0.000 0.279 206 W C 1.150 177.670 176.519 0.000 0.000 1.225 206 W CA 0.353 57.699 57.345 0.001 0.000 1.233 206 W CB -0.031 29.430 29.460 0.002 0.000 1.122 206 W HN 0.219 nan 8.180 nan 0.000 0.561 207 Q N -0.619 119.286 119.800 0.174 0.000 2.445 207 Q HA 0.414 4.765 4.340 0.017 0.000 0.281 207 Q C -0.217 175.812 176.000 0.048 0.000 1.101 207 Q CA -1.214 54.651 55.803 0.103 0.000 0.833 207 Q CB 1.608 30.406 28.738 0.100 0.000 1.416 207 Q HN -0.170 nan 8.270 nan 0.000 0.451 208 R N 2.129 122.649 120.500 0.032 0.000 2.522 208 R HA 0.089 4.439 4.340 0.017 0.000 0.284 208 R C -1.939 174.371 176.300 0.016 0.000 1.032 208 R CA -1.040 55.068 56.100 0.014 0.000 1.049 208 R CB 0.021 30.328 30.300 0.010 0.000 0.956 208 R HN 0.323 nan 8.270 nan 0.000 0.422 209 P HA 0.054 nan 4.420 nan 0.000 0.237 209 P C -0.699 176.607 177.300 0.010 0.000 1.788 209 P CA 0.255 63.361 63.100 0.010 0.000 1.061 209 P CB 0.096 31.796 31.700 0.001 0.000 1.967 210 L N 2.705 123.937 121.223 0.014 0.000 2.334 210 L HA 0.538 4.889 4.340 0.017 0.000 0.277 210 L C 0.848 177.727 176.870 0.016 0.000 1.075 210 L CA -0.866 53.981 54.840 0.012 0.000 0.804 210 L CB 1.648 43.714 42.059 0.011 0.000 1.174 210 L HN 0.100 nan 8.230 nan 0.000 0.438 211 V N -1.178 118.744 119.914 0.014 0.000 3.130 211 V HA 0.691 4.821 4.120 0.017 0.000 0.310 211 V C -0.196 175.907 176.094 0.014 0.000 1.158 211 V CA -0.749 61.562 62.300 0.019 0.000 1.029 211 V CB 1.857 33.696 31.823 0.026 0.000 1.057 211 V HN 0.789 nan 8.190 nan 0.000 0.436 212 T N 1.162 115.725 114.554 0.015 0.000 2.799 212 T HA 0.764 5.125 4.350 0.017 0.000 0.286 212 T C -0.168 174.538 174.700 0.011 0.000 0.973 212 T CA -0.385 61.721 62.100 0.009 0.000 1.035 212 T CB 0.904 69.775 68.868 0.006 0.000 0.932 212 T HN 1.351 nan 8.240 nan 0.000 0.469 213 I N -0.420 120.153 120.570 0.006 0.000 2.797 213 I HA 0.728 4.908 4.170 0.017 0.000 0.307 213 I C -0.555 175.561 176.117 -0.001 0.000 1.033 213 I CA -1.400 59.904 61.300 0.006 0.000 1.071 213 I CB 2.181 40.183 38.000 0.004 0.000 1.255 213 I HN 0.624 nan 8.210 nan 0.000 0.445 214 K N 5.330 125.729 120.400 -0.001 0.000 2.450 214 K HA 0.648 4.978 4.320 0.017 0.000 0.257 214 K C -1.803 174.791 176.600 -0.010 0.000 0.953 214 K CA -0.651 55.632 56.287 -0.006 0.000 0.844 214 K CB 1.924 34.421 32.500 -0.006 0.000 1.103 214 K HN 0.829 nan 8.250 nan 0.000 0.429 215 I N 2.998 123.558 120.570 -0.017 0.000 2.586 215 I HA 0.334 4.515 4.170 0.017 0.000 0.288 215 I C 0.198 176.296 176.117 -0.032 0.000 1.147 215 I CA 0.145 61.430 61.300 -0.025 0.000 1.047 215 I CB 1.629 39.609 38.000 -0.034 0.000 1.244 215 I HN 0.899 nan 8.210 nan 0.000 0.429 216 G N 4.458 113.240 108.800 -0.030 0.000 2.147 216 G HA2 -0.138 3.833 3.960 0.017 0.000 0.244 216 G HA3 -0.138 3.833 3.960 0.017 0.000 0.244 216 G C 1.028 175.914 174.900 -0.022 0.000 1.005 216 G CA 0.347 45.429 45.100 -0.030 0.000 0.713 216 G HN 2.017 nan 8.290 nan 0.000 0.515 217 G N -1.585 107.205 108.800 -0.017 0.000 2.205 217 G HA2 -0.089 3.881 3.960 0.017 0.000 0.261 217 G HA3 -0.089 3.881 3.960 0.017 0.000 0.261 217 G C 0.393 175.285 174.900 -0.014 0.000 0.980 217 G CA 1.504 46.596 45.100 -0.013 0.000 0.632 217 G HN 2.062 nan 8.290 nan 0.000 0.533 218 Q N -0.032 119.758 119.800 -0.017 0.000 2.301 218 Q HA 0.818 5.169 4.340 0.017 0.000 0.267 218 Q C -0.138 175.853 176.000 -0.015 0.000 1.035 218 Q CA -1.236 54.557 55.803 -0.016 0.000 0.856 218 Q CB 1.756 30.483 28.738 -0.019 0.000 1.337 218 Q HN 0.293 nan 8.270 nan 0.000 0.450 219 L N 1.462 122.678 121.223 -0.012 0.000 2.334 219 L HA 0.581 4.931 4.340 0.017 0.000 0.277 219 L C -0.107 176.756 176.870 -0.011 0.000 1.075 219 L CA -0.589 54.245 54.840 -0.010 0.000 0.804 219 L CB 1.069 43.123 42.059 -0.007 0.000 1.174 219 L HN 0.697 nan 8.230 nan 0.000 0.438 220 K N 1.561 121.955 120.400 -0.010 0.000 2.536 220 K HA 0.349 4.679 4.320 0.017 0.000 0.269 220 K C -1.372 175.225 176.600 -0.006 0.000 0.965 220 K CA -0.867 55.413 56.287 -0.010 0.000 0.860 220 K CB 2.941 35.432 32.500 -0.016 0.000 1.423 220 K HN 0.503 nan 8.250 nan 0.000 0.438 221 E N 1.002 121.199 120.200 -0.006 0.000 2.191 221 E HA 0.609 4.969 4.350 0.017 0.000 0.278 221 E C -1.548 175.050 176.600 -0.003 0.000 0.972 221 E CA -0.572 55.827 56.400 -0.002 0.000 0.804 221 E CB 1.477 31.177 29.700 -0.001 0.000 1.110 221 E HN 0.633 nan 8.360 nan 0.000 0.394 222 A N 3.740 126.560 122.820 -0.000 0.000 2.566 222 A HA 0.576 4.907 4.320 0.017 0.000 0.292 222 A C -1.822 175.762 177.584 0.001 0.000 1.112 222 A CA -0.800 51.236 52.037 -0.002 0.000 0.707 222 A CB 1.411 20.410 19.000 -0.001 0.000 1.302 222 A HN 0.567 nan 8.150 nan 0.000 0.409 223 L N 1.070 122.292 121.223 -0.002 0.000 2.296 223 L HA 0.591 4.941 4.340 0.017 0.000 0.286 223 L C -0.912 175.957 176.870 -0.003 0.000 1.023 223 L CA -0.334 54.505 54.840 -0.002 0.000 0.812 223 L CB 1.020 43.075 42.059 -0.005 0.000 1.223 223 L HN 0.589 nan 8.230 nan 0.000 0.421 224 L N 5.102 126.323 121.223 -0.002 0.000 2.407 224 L HA 0.250 4.600 4.340 0.017 0.000 0.282 224 L C -0.262 176.603 176.870 -0.008 0.000 1.110 224 L CA 0.108 54.946 54.840 -0.005 0.000 0.863 224 L CB 0.075 42.131 42.059 -0.004 0.000 1.207 224 L HN 0.602 nan 8.230 nan 0.000 0.454 225 D N 2.463 122.858 120.400 -0.009 0.000 2.462 225 D HA 0.083 4.733 4.640 0.017 0.000 0.249 225 D C 1.291 177.585 176.300 -0.010 0.000 1.117 225 D CA -0.232 53.762 54.000 -0.011 0.000 0.900 225 D CB 1.397 42.190 40.800 -0.011 0.000 1.039 225 D HN 0.600 nan 8.370 nan 0.000 0.516 226 T N -0.482 114.066 114.554 -0.010 0.000 3.007 226 T HA -0.032 4.328 4.350 0.017 0.000 0.270 226 T C 1.724 176.420 174.700 -0.007 0.000 1.107 226 T CA 0.760 62.856 62.100 -0.007 0.000 1.118 226 T CB 0.067 68.933 68.868 -0.005 0.000 0.889 226 T HN 0.277 nan 8.240 nan 0.000 0.506 227 G N 0.683 109.477 108.800 -0.011 0.000 2.920 227 G HA2 0.479 4.450 3.960 0.017 0.000 0.208 227 G HA3 0.479 4.450 3.960 0.017 0.000 0.208 227 G C 0.420 175.312 174.900 -0.014 0.000 1.159 227 G CA 0.054 45.146 45.100 -0.013 0.000 0.784 227 G HN 0.840 nan 8.290 nan 0.000 0.535 228 A N 0.265 123.078 122.820 -0.011 0.000 2.288 228 A HA 0.543 4.874 4.320 0.017 0.000 0.320 228 A C 0.656 178.240 177.584 -0.001 0.000 1.217 228 A CA -0.529 51.502 52.037 -0.009 0.000 0.840 228 A CB 0.999 19.993 19.000 -0.010 0.000 1.179 228 A HN 0.049 nan 8.150 nan 0.000 0.504 229 D N 0.945 121.347 120.400 0.004 0.000 2.144 229 D HA -0.053 4.598 4.640 0.017 0.000 0.200 229 D C -0.026 176.282 176.300 0.014 0.000 0.978 229 D CA 1.418 55.425 54.000 0.011 0.000 0.833 229 D CB 0.289 41.100 40.800 0.019 0.000 0.961 229 D HN 0.611 nan 8.370 nan 0.000 0.470 230 D N -0.215 120.195 120.400 0.016 0.000 2.449 230 D HA 0.262 4.912 4.640 0.017 0.000 0.250 230 D C -0.280 176.029 176.300 0.016 0.000 1.050 230 D CA -0.235 53.778 54.000 0.021 0.000 1.024 230 D CB 1.520 42.339 40.800 0.031 0.000 1.218 230 D HN -0.261 nan 8.370 nan 0.000 0.566 231 T N 0.556 115.123 114.554 0.021 0.000 2.749 231 T HA 0.445 4.806 4.350 0.017 0.000 0.287 231 T C -0.274 174.437 174.700 0.019 0.000 0.970 231 T CA -0.490 61.619 62.100 0.016 0.000 0.980 231 T CB 0.898 69.776 68.868 0.018 0.000 0.924 231 T HN 0.015 nan 8.240 nan 0.000 0.456 232 V N 5.611 125.531 119.914 0.009 0.000 2.531 232 V HA 0.532 4.662 4.120 0.017 0.000 0.301 232 V C -0.325 175.765 176.094 -0.006 0.000 1.034 232 V CA -0.856 61.447 62.300 0.006 0.000 0.865 232 V CB 1.527 33.351 31.823 0.002 0.000 0.995 232 V HN 0.725 nan 8.190 nan 0.000 0.424 233 L N 2.910 124.126 121.223 -0.012 0.000 2.322 233 L HA 0.616 4.967 4.340 0.017 0.000 0.269 233 L C 0.365 177.215 176.870 -0.033 0.000 1.012 233 L CA -0.840 53.984 54.840 -0.026 0.000 0.815 233 L CB 2.071 44.106 42.059 -0.040 0.000 1.295 233 L HN 0.589 nan 8.230 nan 0.000 0.438 234 E N 0.409 120.589 120.200 -0.035 0.000 2.409 234 E HA 0.020 4.381 4.350 0.017 0.000 0.257 234 E C -0.467 176.103 176.600 -0.050 0.000 1.150 234 E CA -0.412 55.966 56.400 -0.037 0.000 0.942 234 E CB 0.520 30.201 29.700 -0.031 0.000 0.979 234 E HN 0.364 nan 8.360 nan 0.000 0.447 235 E N 2.326 122.495 120.200 -0.051 0.000 2.708 235 E HA -0.062 4.298 4.350 0.017 0.000 0.260 235 E C -0.704 175.855 176.600 -0.069 0.000 0.937 235 E CA 0.923 57.285 56.400 -0.063 0.000 0.953 235 E CB 0.040 29.708 29.700 -0.053 0.000 0.915 235 E HN 0.464 nan 8.360 nan 0.000 0.487 236 M N 1.272 120.817 119.600 -0.092 0.000 2.895 236 M HA 0.354 4.844 4.480 0.017 0.000 0.271 236 M C -1.224 174.998 176.300 -0.130 0.000 1.174 236 M CA -0.835 54.406 55.300 -0.098 0.000 0.816 236 M CB 1.394 33.932 32.600 -0.102 0.000 1.647 236 M HN 0.313 nan 8.290 nan 0.000 0.506 237 S N 1.691 117.324 115.700 -0.111 0.000 2.452 237 S HA 0.748 5.228 4.470 0.017 0.000 0.284 237 S C -0.797 173.699 174.600 -0.174 0.000 1.171 237 S CA -0.658 57.477 58.200 -0.108 0.000 1.064 237 S CB 0.318 63.488 63.200 -0.049 0.000 0.967 237 S HN 0.652 nan 8.310 nan 0.000 0.484 238 L N 4.047 125.096 121.223 -0.290 0.000 2.342 238 L HA 0.639 4.989 4.340 0.017 0.000 0.271 238 L C -1.959 174.846 176.870 -0.109 0.000 1.008 238 L CA -2.377 52.232 54.840 -0.385 0.000 0.818 238 L CB 2.077 43.519 42.059 -1.030 0.000 1.296 238 L HN 0.549 nan 8.230 nan 0.000 0.427 239 P HA 0.365 nan 4.420 nan 0.000 0.276 239 P C 0.064 177.498 177.300 0.223 0.000 1.244 239 P CA 0.227 63.386 63.100 0.098 0.000 0.801 239 P CB 1.291 33.023 31.700 0.054 0.000 1.006 240 G N 1.281 110.197 108.800 0.192 0.000 2.632 240 G HA2 -0.147 3.824 3.960 0.017 0.000 0.224 240 G HA3 -0.147 3.824 3.960 0.017 0.000 0.224 240 G C -0.521 174.516 174.900 0.227 0.000 1.341 240 G CA -0.084 45.129 45.100 0.187 0.000 0.880 240 G HN 0.994 nan 8.290 nan 0.000 0.566 241 R N -0.491 120.086 120.500 0.128 0.000 2.782 241 R HA 0.838 5.189 4.340 0.017 0.000 0.258 241 R C 0.280 176.542 176.300 -0.064 0.000 1.055 241 R CA -0.559 55.563 56.100 0.036 0.000 1.065 241 R CB 1.349 31.604 30.300 -0.074 0.000 1.172 241 R HN 1.205 nan 8.270 nan 0.000 0.510 242 W N 0.095 121.184 121.300 -0.352 0.000 2.929 242 W HA 0.589 5.253 4.660 0.007 0.000 0.345 242 W C -1.477 174.884 176.519 -0.263 0.000 1.151 242 W CA -1.304 55.723 57.345 -0.530 0.000 1.111 242 W CB 0.785 29.695 29.460 -0.916 0.000 1.449 242 W HN 0.786 nan 8.180 nan 0.000 0.572 243 K N 1.143 121.535 120.400 -0.014 0.000 2.435 243 K HA 0.600 4.930 4.320 0.017 0.000 0.251 243 K C -2.804 173.890 176.600 0.157 0.000 0.954 243 K CA -1.836 54.396 56.287 -0.093 0.000 0.820 243 K CB 2.470 34.926 32.500 -0.073 0.000 1.292 243 K HN 0.051 nan 8.250 nan 0.000 0.436 244 P HA 0.090 nan 4.420 nan 0.000 0.271 244 P C -1.301 176.075 177.300 0.127 0.000 1.218 244 P CA -0.244 62.977 63.100 0.202 0.000 0.780 244 P CB 0.996 32.768 31.700 0.120 0.000 0.901 245 K N 3.002 123.481 120.400 0.132 0.000 2.553 245 K HA 0.450 4.781 4.320 0.017 0.000 0.250 245 K C -1.022 175.636 176.600 0.098 0.000 0.953 245 K CA -0.413 55.932 56.287 0.096 0.000 0.800 245 K CB 1.128 33.684 32.500 0.093 0.000 1.243 245 K HN 0.263 nan 8.250 nan 0.000 0.435 246 M N 6.290 125.946 119.600 0.094 0.000 2.129 246 M HA 0.437 4.928 4.480 0.017 0.000 0.348 246 M C -0.240 176.171 176.300 0.184 0.000 1.116 246 M CA -0.686 54.690 55.300 0.127 0.000 1.022 246 M CB 0.418 33.067 32.600 0.083 0.000 1.599 246 M HN 0.686 nan 8.290 nan 0.000 0.449 247 I N -0.317 120.380 120.570 0.212 0.000 2.646 247 I HA 0.928 5.108 4.170 0.017 0.000 0.299 247 I C 0.139 176.351 176.117 0.158 0.000 1.036 247 I CA -0.962 60.453 61.300 0.192 0.000 1.074 247 I CB 2.201 40.249 38.000 0.080 0.000 1.258 247 I HN 0.624 nan 8.210 nan 0.000 0.430 248 G N 2.550 111.328 108.800 -0.037 0.000 2.343 248 G HA2 0.651 4.622 3.960 0.017 0.000 0.319 248 G HA3 0.651 4.622 3.960 0.017 0.000 0.319 248 G C -0.336 174.311 174.900 -0.421 0.000 1.126 248 G CA -0.483 44.159 45.100 -0.763 0.000 0.889 248 G HN 1.063 nan 8.290 nan 0.000 0.457 249 G N 0.688 109.234 108.800 -0.423 0.000 3.175 249 G HA2 0.427 4.398 3.960 0.017 0.000 0.255 249 G HA3 0.427 4.398 3.960 0.017 0.000 0.255 249 G C 0.706 175.476 174.900 -0.216 0.000 1.352 249 G CA -0.581 44.381 45.100 -0.230 0.000 1.037 249 G HN 0.533 nan 8.290 nan 0.000 0.556 250 I N 0.152 120.643 120.570 -0.132 0.000 2.394 250 I HA 0.080 4.260 4.170 0.017 0.000 0.251 250 I C 2.242 178.301 176.117 -0.095 0.000 1.136 250 I CA 1.999 63.239 61.300 -0.101 0.000 1.425 250 I CB -0.049 37.911 38.000 -0.066 0.000 1.079 250 I HN 0.438 nan 8.210 nan 0.000 0.425 251 G N -0.616 108.128 108.800 -0.094 0.000 3.337 251 G HA2 0.541 4.512 3.960 0.017 0.000 0.246 251 G HA3 0.541 4.512 3.960 0.017 0.000 0.246 251 G C 0.551 175.406 174.900 -0.075 0.000 1.131 251 G CA 0.308 45.367 45.100 -0.068 0.000 0.773 251 G HN 0.812 nan 8.290 nan 0.000 0.544 252 G N -0.788 107.920 108.800 -0.153 0.000 2.343 252 G HA2 0.143 4.114 3.960 0.017 0.000 0.465 252 G HA3 0.143 4.114 3.960 0.017 0.000 0.465 252 G C -1.006 173.725 174.900 -0.282 0.000 1.282 252 G CA -1.218 43.791 45.100 -0.152 0.000 0.996 252 G HN 0.148 nan 8.290 nan 0.000 0.521 253 F N 0.544 120.498 119.950 0.006 0.000 2.379 253 F HA 0.798 5.334 4.527 0.014 0.000 0.332 253 F C 1.214 177.019 175.800 0.009 0.000 1.096 253 F CA 0.033 58.038 58.000 0.008 0.000 1.105 253 F CB 1.584 40.590 39.000 0.010 0.000 1.189 253 F HN 0.640 nan 8.300 nan 0.000 0.515 254 I N -0.758 119.917 120.570 0.175 0.000 3.095 254 I HA 0.553 4.733 4.170 0.017 0.000 0.310 254 I C -1.344 174.837 176.117 0.106 0.000 1.196 254 I CA -1.274 60.090 61.300 0.106 0.000 0.985 254 I CB 2.132 40.161 38.000 0.048 0.000 1.250 254 I HN 0.255 nan 8.210 nan 0.000 0.446 255 K N 3.274 123.721 120.400 0.080 0.000 2.156 255 K HA 0.700 5.031 4.320 0.017 0.000 0.271 255 K C -0.999 175.632 176.600 0.051 0.000 0.995 255 K CA -0.343 55.991 56.287 0.080 0.000 0.890 255 K CB 1.674 34.225 32.500 0.084 0.000 1.073 255 K HN 0.727 nan 8.250 nan 0.000 0.454 256 V N 0.881 120.828 119.914 0.056 0.000 3.141 256 V HA 0.660 4.790 4.120 0.017 0.000 0.312 256 V C -0.557 175.544 176.094 0.012 0.000 1.157 256 V CA -1.262 61.045 62.300 0.012 0.000 1.041 256 V CB 1.719 33.558 31.823 0.026 0.000 1.071 256 V HN 0.701 nan 8.190 nan 0.000 0.441 257 R N 1.424 121.870 120.500 -0.090 0.000 2.312 257 R HA 0.506 4.856 4.340 0.017 0.000 0.311 257 R C -0.684 175.651 176.300 0.058 0.000 1.004 257 R CA -0.421 55.595 56.100 -0.139 0.000 0.902 257 R CB 1.654 31.554 30.300 -0.666 0.000 1.073 257 R HN 0.881 nan 8.270 nan 0.000 0.457 258 Q N 3.062 122.924 119.800 0.102 0.000 2.307 258 Q HA 0.265 4.615 4.340 0.017 0.000 0.262 258 Q C -1.558 174.447 176.000 0.009 0.000 0.961 258 Q CA -0.581 55.285 55.803 0.106 0.000 0.882 258 Q CB 0.954 29.750 28.738 0.097 0.000 1.264 258 Q HN 0.508 nan 8.270 nan 0.000 0.446 259 Y N 2.094 122.459 120.300 0.107 0.000 2.350 259 Y HA 0.336 4.895 4.550 0.014 0.000 0.338 259 Y C -0.428 175.512 175.900 0.067 0.000 0.961 259 Y CA -0.919 57.241 58.100 0.101 0.000 1.100 259 Y CB 1.658 40.164 38.460 0.077 0.000 1.179 259 Y HN 0.590 nan 8.280 nan 0.000 0.454 260 D N 1.808 122.320 120.400 0.187 0.000 2.268 260 D HA 0.256 4.906 4.640 0.017 0.000 0.249 260 D C -0.255 176.110 176.300 0.107 0.000 1.008 260 D CA -0.457 53.614 54.000 0.119 0.000 0.939 260 D CB 1.315 42.160 40.800 0.076 0.000 1.170 260 D HN 0.463 nan 8.370 nan 0.000 0.468 261 Q N -0.334 119.511 119.800 0.076 0.000 2.463 261 Q HA -0.143 4.208 4.340 0.017 0.000 0.299 261 Q C -0.948 175.087 176.000 0.059 0.000 1.353 261 Q CA 0.467 56.306 55.803 0.059 0.000 0.828 261 Q CB -0.953 27.817 28.738 0.052 0.000 1.157 261 Q HN 0.352 nan 8.270 nan 0.000 0.436 262 I N 0.699 121.304 120.570 0.059 0.000 2.365 262 I HA 0.184 4.365 4.170 0.017 0.000 0.291 262 I C 0.591 176.723 176.117 0.025 0.000 1.004 262 I CA -0.828 60.496 61.300 0.040 0.000 1.311 262 I CB 1.046 39.065 38.000 0.031 0.000 1.401 262 I HN 0.216 nan 8.210 nan 0.000 0.491 263 L N 8.332 129.565 121.223 0.016 0.000 2.313 263 L HA 0.450 4.800 4.340 0.017 0.000 0.282 263 L C -0.599 176.275 176.870 0.006 0.000 1.092 263 L CA 0.149 54.997 54.840 0.013 0.000 0.831 263 L CB 0.823 42.889 42.059 0.011 0.000 1.159 263 L HN 0.567 nan 8.230 nan 0.000 0.442 264 I N 4.724 125.301 120.570 0.011 0.000 2.569 264 I HA 0.349 4.530 4.170 0.017 0.000 0.290 264 I C -0.934 175.194 176.117 0.018 0.000 1.088 264 I CA -0.541 60.764 61.300 0.009 0.000 1.047 264 I CB 2.315 40.320 38.000 0.008 0.000 1.237 264 I HN 0.718 nan 8.210 nan 0.000 0.421 265 E N 7.637 127.846 120.200 0.016 0.000 2.151 265 E HA 0.538 4.898 4.350 0.017 0.000 0.275 265 E C -1.415 175.205 176.600 0.034 0.000 0.936 265 E CA -0.675 55.740 56.400 0.025 0.000 0.777 265 E CB 1.488 31.194 29.700 0.009 0.000 1.108 265 E HN 0.535 nan 8.360 nan 0.000 0.401 266 I N 4.174 124.783 120.570 0.065 0.000 2.411 266 I HA 0.189 4.370 4.170 0.017 0.000 0.284 266 I C -0.283 175.910 176.117 0.127 0.000 1.012 266 I CA -0.907 60.439 61.300 0.075 0.000 1.119 266 I CB 1.370 39.410 38.000 0.067 0.000 1.261 266 I HN 0.715 nan 8.210 nan 0.000 0.448 267 C N 5.309 124.660 119.300 0.085 0.000 4.028 267 C HA -0.151 4.319 4.460 0.017 0.000 0.300 267 C C 1.651 176.650 174.990 0.015 0.000 1.399 267 C CA 0.628 59.701 59.018 0.091 0.000 2.051 267 C CB -2.588 25.256 27.740 0.172 0.000 1.318 267 C HN 1.329 nan 8.230 nan 0.000 0.696 268 G N -0.357 108.416 108.800 -0.045 0.000 2.175 268 G HA2 -0.269 3.701 3.960 0.017 0.000 0.265 268 G HA3 -0.269 3.701 3.960 0.017 0.000 0.265 268 G C -0.106 174.639 174.900 -0.259 0.000 0.979 268 G CA 0.746 45.755 45.100 -0.151 0.000 0.663 268 G HN 0.930 nan 8.290 nan 0.000 0.533 269 H N 0.625 119.695 119.070 0.001 0.000 2.541 269 H HA 0.328 4.894 4.556 0.017 0.000 0.316 269 H C 0.382 175.711 175.328 0.001 0.000 1.043 269 H CA -0.443 55.606 56.048 0.001 0.000 1.232 269 H CB 0.998 30.761 29.762 0.001 0.000 1.406 269 H HN 0.262 nan 8.280 nan 0.000 0.469 270 K N 1.900 122.355 120.400 0.092 0.000 2.298 270 K HA 0.571 4.901 4.320 0.017 0.000 0.280 270 K C -0.271 176.365 176.600 0.060 0.000 1.032 270 K CA -0.374 55.947 56.287 0.057 0.000 0.958 270 K CB 1.198 33.717 32.500 0.031 0.000 0.978 270 K HN 0.600 nan 8.250 nan 0.000 0.472 271 A N 3.318 126.164 122.820 0.043 0.000 2.556 271 A HA 0.729 5.059 4.320 0.017 0.000 0.294 271 A C -1.110 176.491 177.584 0.027 0.000 1.091 271 A CA -0.822 51.236 52.037 0.034 0.000 0.704 271 A CB 1.105 20.124 19.000 0.032 0.000 1.300 271 A HN 0.670 nan 8.150 nan 0.000 0.406 272 I N 1.151 121.737 120.570 0.026 0.000 2.500 272 I HA 0.642 4.823 4.170 0.017 0.000 0.286 272 I C 0.397 176.532 176.117 0.029 0.000 1.063 272 I CA -0.164 61.152 61.300 0.027 0.000 1.062 272 I CB 2.076 40.092 38.000 0.026 0.000 1.223 272 I HN 0.992 nan 8.210 nan 0.000 0.435 273 G N 3.291 112.111 108.800 0.034 0.000 2.490 273 G HA2 0.354 4.324 3.960 0.017 0.000 0.308 273 G HA3 0.354 4.324 3.960 0.017 0.000 0.308 273 G C -1.261 173.671 174.900 0.053 0.000 1.286 273 G CA -0.426 44.698 45.100 0.039 0.000 0.825 273 G HN 0.286 nan 8.290 nan 0.000 0.479 274 T N 0.355 114.942 114.554 0.056 0.000 2.851 274 T HA 0.520 4.880 4.350 0.017 0.000 0.298 274 T C -0.246 174.499 174.700 0.075 0.000 0.977 274 T CA 0.078 62.223 62.100 0.076 0.000 1.126 274 T CB 1.221 70.129 68.868 0.067 0.000 0.916 274 T HN 0.517 nan 8.240 nan 0.000 0.529 275 V N 4.949 124.926 119.914 0.105 0.000 2.656 275 V HA 0.490 4.620 4.120 0.017 0.000 0.307 275 V C -0.400 175.776 176.094 0.138 0.000 1.051 275 V CA -0.913 61.439 62.300 0.087 0.000 0.893 275 V CB 1.840 33.692 31.823 0.048 0.000 0.999 275 V HN 0.703 nan 8.190 nan 0.000 0.426 276 L N 4.551 125.832 121.223 0.096 0.000 2.329 276 L HA 0.708 5.059 4.340 0.017 0.000 0.279 276 L C -0.738 176.173 176.870 0.069 0.000 1.014 276 L CA -0.898 54.006 54.840 0.107 0.000 0.814 276 L CB 1.987 44.088 42.059 0.071 0.000 1.257 276 L HN 0.319 nan 8.230 nan 0.000 0.424 277 V N 1.971 121.932 119.914 0.077 0.000 2.384 277 V HA 0.906 5.036 4.120 0.017 0.000 0.287 277 V C 0.371 176.445 176.094 -0.032 0.000 1.020 277 V CA -0.193 62.110 62.300 0.006 0.000 0.850 277 V CB 1.247 33.065 31.823 -0.008 0.000 0.987 277 V HN 0.990 nan 8.190 nan 0.000 0.436 278 G N 5.198 113.977 108.800 -0.035 0.000 2.495 278 G HA2 0.556 4.527 3.960 0.017 0.000 0.294 278 G HA3 0.556 4.527 3.960 0.017 0.000 0.294 278 G C -3.311 171.570 174.900 -0.031 0.000 1.397 278 G CA -0.840 44.236 45.100 -0.039 0.000 0.790 278 G HN 0.437 nan 8.290 nan 0.000 0.486 279 P HA 0.291 nan 4.420 nan 0.000 0.264 279 P C -0.481 176.807 177.300 -0.019 0.000 1.229 279 P CA 0.662 63.749 63.100 -0.022 0.000 0.780 279 P CB 0.938 32.628 31.700 -0.017 0.000 0.808 280 T N 3.718 118.260 114.554 -0.020 0.000 2.956 280 T HA 0.429 4.789 4.350 0.017 0.000 0.312 280 T C -1.824 172.866 174.700 -0.018 0.000 1.151 280 T CA -1.634 60.455 62.100 -0.019 0.000 1.024 280 T CB 1.549 70.406 68.868 -0.018 0.000 1.140 280 T HN 0.100 nan 8.240 nan 0.000 0.473 281 P HA 0.106 nan 4.420 nan 0.000 0.221 281 P C 0.348 177.639 177.300 -0.014 0.000 1.150 281 P CA 0.737 63.828 63.100 -0.015 0.000 0.800 281 P CB -0.050 31.641 31.700 -0.015 0.000 0.787 282 V N -4.208 115.697 119.914 -0.015 0.000 3.114 282 V HA 0.518 4.649 4.120 0.017 0.000 0.308 282 V C -0.784 175.301 176.094 -0.014 0.000 1.168 282 V CA -1.458 60.835 62.300 -0.013 0.000 1.015 282 V CB 1.615 33.431 31.823 -0.011 0.000 1.050 282 V HN -0.227 nan 8.190 nan 0.000 0.433 283 N N 1.845 120.537 118.700 -0.013 0.000 2.475 283 N HA 0.499 5.249 4.740 0.017 0.000 0.267 283 N C -0.777 174.727 175.510 -0.010 0.000 1.169 283 N CA 0.222 53.264 53.050 -0.013 0.000 0.947 283 N CB 1.024 39.502 38.487 -0.014 0.000 1.061 283 N HN 0.715 nan 8.380 nan 0.000 0.466 284 I N 3.412 123.977 120.570 -0.009 0.000 2.389 284 I HA 0.282 4.462 4.170 0.017 0.000 0.288 284 I C -0.265 175.851 176.117 -0.003 0.000 0.999 284 I CA -0.716 60.580 61.300 -0.007 0.000 1.129 284 I CB 1.520 39.515 38.000 -0.009 0.000 1.288 284 I HN 0.157 nan 8.210 nan 0.000 0.444 285 I N 5.844 126.413 120.570 -0.002 0.000 2.307 285 I HA 0.361 4.541 4.170 0.017 0.000 0.289 285 I C 0.820 176.937 176.117 -0.001 0.000 1.021 285 I CA -0.034 61.267 61.300 0.000 0.000 1.224 285 I CB 0.621 38.622 38.000 0.001 0.000 1.376 285 I HN 0.585 nan 8.210 nan 0.000 0.470 286 G N 5.627 114.429 108.800 0.002 0.000 2.537 286 G HA2 0.367 4.337 3.960 0.017 0.000 0.297 286 G HA3 0.367 4.337 3.960 0.017 0.000 0.297 286 G C 0.931 175.831 174.900 0.001 0.000 1.310 286 G CA -0.509 44.592 45.100 0.001 0.000 1.027 286 G HN 0.559 nan 8.290 nan 0.000 0.505 287 R N 0.150 120.651 120.500 0.001 0.000 2.117 287 R HA -0.160 4.191 4.340 0.017 0.000 0.243 287 R C 2.442 178.742 176.300 0.001 0.000 1.143 287 R CA 1.602 57.701 56.100 -0.001 0.000 0.968 287 R CB -0.244 30.056 30.300 0.001 0.000 0.863 287 R HN 0.726 nan 8.270 nan 0.000 0.444 288 N N 1.202 119.907 118.700 0.007 0.000 2.205 288 N HA -0.200 4.550 4.740 0.017 0.000 0.186 288 N C 1.569 177.083 175.510 0.008 0.000 1.015 288 N CA 1.494 54.551 53.050 0.010 0.000 0.862 288 N CB -0.285 38.213 38.487 0.018 0.000 0.986 288 N HN 0.306 nan 8.380 nan 0.000 0.429 289 L N -0.178 121.048 121.223 0.006 0.000 2.408 289 L HA 0.215 4.566 4.340 0.017 0.000 0.215 289 L C 2.387 179.253 176.870 -0.007 0.000 1.081 289 L CA 0.009 54.851 54.840 0.004 0.000 0.840 289 L CB -0.075 41.990 42.059 0.009 0.000 1.002 289 L HN 0.021 nan 8.230 nan 0.000 0.468 290 L N 0.006 121.223 121.223 -0.011 0.000 2.141 290 L HA -0.158 4.193 4.340 0.017 0.000 0.209 290 L C 2.776 179.628 176.870 -0.030 0.000 1.094 290 L CA 1.809 56.635 54.840 -0.023 0.000 0.763 290 L CB -0.840 41.207 42.059 -0.019 0.000 0.908 290 L HN 0.430 nan 8.230 nan 0.000 0.437 291 T N -3.636 110.906 114.554 -0.020 0.000 2.867 291 T HA -0.209 4.151 4.350 0.017 0.000 0.268 291 T C 1.772 176.458 174.700 -0.023 0.000 1.057 291 T CA 0.841 62.928 62.100 -0.021 0.000 1.136 291 T CB -0.227 68.633 68.868 -0.012 0.000 0.874 291 T HN 0.340 nan 8.240 nan 0.000 0.466 292 Q N 0.872 120.662 119.800 -0.017 0.000 2.167 292 Q HA 0.060 4.410 4.340 0.017 0.000 0.202 292 Q C 2.290 178.273 176.000 -0.028 0.000 0.970 292 Q CA 1.393 57.188 55.803 -0.012 0.000 0.855 292 Q CB -0.389 28.350 28.738 0.002 0.000 0.911 292 Q HN 0.856 nan 8.270 nan 0.000 0.438 293 I N -4.216 116.320 120.570 -0.057 0.000 3.812 293 I HA 0.351 4.531 4.170 0.017 0.000 0.320 293 I C 0.763 176.781 176.117 -0.165 0.000 1.276 293 I CA 0.446 61.669 61.300 -0.130 0.000 1.164 293 I CB -0.007 37.891 38.000 -0.170 0.000 1.009 293 I HN 0.112 nan 8.210 nan 0.000 0.431 294 G N 1.651 110.393 108.800 -0.096 0.000 2.225 294 G HA2 -0.296 3.674 3.960 0.017 0.000 0.264 294 G HA3 -0.296 3.674 3.960 0.017 0.000 0.264 294 G C 0.115 174.963 174.900 -0.085 0.000 1.060 294 G CA 0.109 45.159 45.100 -0.083 0.000 0.833 294 G HN 0.596 nan 8.290 nan 0.000 0.498 295 C N 1.616 120.870 119.300 -0.077 0.000 2.452 295 C HA 0.877 5.348 4.460 0.017 0.000 0.379 295 C C 1.092 176.053 174.990 -0.047 0.000 1.275 295 C CA 0.748 59.727 59.018 -0.064 0.000 2.056 295 C CB -0.023 27.683 27.740 -0.056 0.000 2.506 295 C HN 1.131 nan 8.230 nan 0.000 0.560 296 T N 4.268 118.796 114.554 -0.044 0.000 2.883 296 T HA 0.610 4.971 4.350 0.017 0.000 0.296 296 T C -0.985 173.692 174.700 -0.038 0.000 1.117 296 T CA -0.793 61.281 62.100 -0.044 0.000 1.006 296 T CB 0.998 69.833 68.868 -0.055 0.000 1.191 296 T HN 0.593 nan 8.240 nan 0.000 0.508 297 L N 1.956 123.153 121.223 -0.043 0.000 2.295 297 L HA 0.598 4.949 4.340 0.017 0.000 0.285 297 L C -0.652 176.165 176.870 -0.088 0.000 1.035 297 L CA -0.846 53.980 54.840 -0.022 0.000 0.806 297 L CB 1.222 43.294 42.059 0.022 0.000 1.214 297 L HN 0.722 nan 8.230 nan 0.000 0.426 298 N N 3.202 121.869 118.700 -0.055 0.000 2.225 298 N HA 0.780 5.530 4.740 0.017 0.000 0.298 298 N C -1.118 174.391 175.510 -0.001 0.000 1.076 298 N CA -0.485 52.483 53.050 -0.137 0.000 0.792 298 N CB 2.229 40.669 38.487 -0.078 0.000 1.498 298 N HN 0.392 nan 8.380 nan 0.000 0.474 299 F N 0.000 119.942 119.950 -0.014 0.000 2.286 299 F HA 0.000 4.537 4.527 0.017 0.000 0.279 299 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 299 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 299 F HN 0.000 nan 8.300 nan 0.000 0.574