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 2r4q_1_A DATA FIRST_RESID 170 DATA SEQUENCE AKILAVTACP TGXXHTFXAA DALKEKAKEL GVEIKVETNG SSGIKHKLTA DATA SEQUENCE QEIEDAPAII VAADKQVEXE RFKGKRVLQV PVTAGIRRPQ ELIEKAXNQD DATA SEQUENCE APIY 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 170 A HA 0.000 nan 4.320 nan 0.000 0.244 170 A C 0.000 177.584 177.584 0.000 0.000 1.274 170 A CA 0.000 52.040 52.037 0.004 0.000 0.836 170 A CB 0.000 19.002 19.000 0.003 0.000 0.831 171 K N 0.849 121.249 120.400 0.000 0.000 2.144 171 K HA 0.699 5.014 4.320 -0.010 0.000 0.270 171 K C 0.002 176.597 176.600 -0.008 0.000 1.005 171 K CA -0.769 55.516 56.287 -0.005 0.000 0.932 171 K CB 1.113 33.610 32.500 -0.006 0.000 1.021 171 K HN 0.042 nan 8.250 nan 0.000 0.462 172 I N 2.819 123.380 120.570 -0.015 0.000 2.880 172 I HA -0.075 4.090 4.170 -0.010 0.000 0.296 172 I C 0.418 176.520 176.117 -0.025 0.000 1.220 172 I CA 0.351 61.635 61.300 -0.026 0.000 1.435 172 I CB -0.742 37.241 38.000 -0.029 0.000 1.339 172 I HN 0.610 nan 8.210 nan 0.000 0.583 173 L N 4.615 125.815 121.223 -0.040 0.000 2.333 173 L HA 0.872 5.206 4.340 -0.010 0.000 0.263 173 L C -0.159 176.671 176.870 -0.067 0.000 1.014 173 L CA -0.779 54.041 54.840 -0.034 0.000 0.820 173 L CB 1.935 43.987 42.059 -0.011 0.000 1.352 173 L HN 0.725 nan 8.230 nan 0.000 0.421 174 A N 0.970 123.762 122.820 -0.047 0.000 2.556 174 A HA 0.886 5.201 4.320 -0.010 0.000 0.294 174 A C -1.446 176.118 177.584 -0.034 0.000 1.091 174 A CA -0.542 51.455 52.037 -0.067 0.000 0.704 174 A CB 2.117 21.085 19.000 -0.053 0.000 1.300 174 A HN 0.332 nan 8.150 nan 0.000 0.406 175 V N 1.328 121.212 119.914 -0.050 0.000 2.588 175 V HA 0.725 4.840 4.120 -0.010 0.000 0.304 175 V C 0.146 176.213 176.094 -0.046 0.000 1.042 175 V CA -0.118 62.175 62.300 -0.012 0.000 0.877 175 V CB 1.753 33.605 31.823 0.048 0.000 0.996 175 V HN 1.191 nan 8.190 nan 0.000 0.425 176 T N 1.274 115.789 114.554 -0.065 0.000 2.885 176 T HA 0.938 5.283 4.350 -0.010 0.000 0.285 176 T C -0.486 174.143 174.700 -0.118 0.000 1.019 176 T CA -0.447 61.597 62.100 -0.093 0.000 1.010 176 T CB 2.080 70.878 68.868 -0.117 0.000 1.022 176 T HN 1.420 nan 8.240 nan 0.000 0.466 177 A N 1.009 123.774 122.820 -0.092 0.000 2.589 177 A HA 0.803 5.117 4.320 -0.010 0.000 0.296 177 A C -0.287 177.271 177.584 -0.044 0.000 1.062 177 A CA -0.708 51.279 52.037 -0.084 0.000 0.686 177 A CB 0.772 19.744 19.000 -0.046 0.000 1.282 177 A HN 2.025 nan 8.150 nan 0.000 0.404 178 C N -0.049 119.228 119.300 -0.037 0.000 3.241 178 C HA 0.856 5.310 4.460 -0.010 0.000 0.312 178 C C -2.266 172.723 174.990 -0.001 0.000 1.350 178 C CA -1.498 57.525 59.018 0.008 0.000 1.415 178 C CB 1.000 28.771 27.740 0.053 0.000 1.770 178 C HN 0.522 nan 8.230 nan 0.000 0.466 179 P HA -0.098 nan 4.420 nan 0.000 0.215 179 P C 1.575 178.873 177.300 -0.003 0.000 1.153 179 P CA 3.240 66.342 63.100 0.003 0.000 0.853 179 P CB -0.026 31.678 31.700 0.007 0.000 0.788 180 T N -5.187 109.357 114.554 -0.016 0.000 3.067 180 T HA 0.365 4.709 4.350 -0.010 0.000 0.257 180 T C 1.121 175.826 174.700 0.009 0.000 1.105 180 T CA 0.317 62.408 62.100 -0.014 0.000 1.104 180 T CB -0.988 67.856 68.868 -0.040 0.000 0.925 180 T HN 0.320 nan 8.240 nan 0.000 0.498 185 T N 1.926 116.481 114.554 0.002 0.000 2.620 185 T HA -0.186 4.158 4.350 -0.010 0.000 0.267 185 T C 0.570 175.056 174.700 -0.358 0.000 1.044 185 T CA 1.750 63.681 62.100 -0.282 0.000 1.161 185 T CB -0.345 68.162 68.868 -0.602 0.000 0.862 185 T HN -0.027 nan 8.240 nan 0.000 0.438 189 A N 0.796 123.622 122.820 0.010 0.000 1.883 189 A HA -0.121 4.193 4.320 -0.010 0.000 0.217 189 A C 1.586 179.201 177.584 0.051 0.000 1.186 189 A CA 2.343 54.398 52.037 0.028 0.000 0.624 189 A CB -0.674 18.359 19.000 0.056 0.000 0.822 189 A HN 0.466 nan 8.150 nan 0.000 0.444 190 D N 0.113 120.560 120.400 0.077 0.000 2.104 190 D HA -0.098 4.536 4.640 -0.010 0.000 0.194 190 D C 2.252 178.574 176.300 0.037 0.000 0.994 190 D CA 1.756 55.796 54.000 0.066 0.000 0.830 190 D CB -0.549 40.297 40.800 0.078 0.000 0.959 190 D HN 0.425 nan 8.370 nan 0.000 0.452 191 A N 0.451 123.289 122.820 0.030 0.000 1.902 191 A HA -0.117 4.197 4.320 -0.010 0.000 0.217 191 A C 2.421 180.008 177.584 0.006 0.000 1.181 191 A CA 0.937 52.982 52.037 0.015 0.000 0.623 191 A CB -0.765 18.239 19.000 0.007 0.000 0.818 191 A HN 0.205 nan 8.150 nan 0.000 0.443 192 L N -0.738 120.487 121.223 0.003 0.000 2.017 192 L HA -0.202 4.132 4.340 -0.010 0.000 0.208 192 L C 2.620 179.489 176.870 -0.002 0.000 1.073 192 L CA 1.754 56.591 54.840 -0.005 0.000 0.745 192 L CB -0.393 41.659 42.059 -0.012 0.000 0.894 192 L HN 0.341 nan 8.230 nan 0.000 0.432 193 K N -0.221 120.183 120.400 0.006 0.000 2.057 193 K HA -0.165 4.150 4.320 -0.010 0.000 0.206 193 K C 2.025 178.627 176.600 0.003 0.000 1.050 193 K CA 1.288 57.578 56.287 0.004 0.000 0.935 193 K CB -0.102 32.405 32.500 0.012 0.000 0.715 193 K HN 0.347 nan 8.250 nan 0.000 0.439 194 E N 0.805 121.010 120.200 0.008 0.000 2.072 194 E HA -0.202 4.143 4.350 -0.010 0.000 0.191 194 E C 1.997 178.598 176.600 0.001 0.000 0.985 194 E CA 1.016 57.419 56.400 0.006 0.000 0.801 194 E CB 0.052 29.758 29.700 0.010 0.000 0.750 194 E HN 0.048 nan 8.360 nan 0.000 0.452 195 K N 1.323 121.723 120.400 -0.001 0.000 2.057 195 K HA -0.062 4.253 4.320 -0.010 0.000 0.206 195 K C 1.868 178.464 176.600 -0.006 0.000 1.050 195 K CA 1.353 57.638 56.287 -0.004 0.000 0.935 195 K CB -0.437 32.059 32.500 -0.006 0.000 0.715 195 K HN 0.070 nan 8.250 nan 0.000 0.439 196 A N 0.994 123.810 122.820 -0.007 0.000 1.908 196 A HA -0.231 4.083 4.320 -0.010 0.000 0.218 196 A C 2.159 179.739 177.584 -0.008 0.000 1.181 196 A CA 2.121 54.152 52.037 -0.009 0.000 0.627 196 A CB -0.607 18.386 19.000 -0.011 0.000 0.818 196 A HN 0.438 nan 8.150 nan 0.000 0.445 197 K N -0.272 120.124 120.400 -0.006 0.000 2.026 197 K HA -0.214 4.100 4.320 -0.010 0.000 0.208 197 K C 2.077 178.674 176.600 -0.004 0.000 1.048 197 K CA 1.712 57.995 56.287 -0.005 0.000 0.929 197 K CB -0.209 32.289 32.500 -0.004 0.000 0.713 197 K HN 0.611 nan 8.250 nan 0.000 0.439 198 E N 0.447 120.645 120.200 -0.004 0.000 2.085 198 E HA -0.194 4.150 4.350 -0.010 0.000 0.194 198 E C 1.682 178.279 176.600 -0.004 0.000 0.994 198 E CA 1.280 57.678 56.400 -0.003 0.000 0.801 198 E CB -0.012 29.686 29.700 -0.003 0.000 0.743 198 E HN 0.371 nan 8.360 nan 0.000 0.453 199 L N -0.661 120.559 121.223 -0.006 0.000 2.558 199 L HA 0.187 4.521 4.340 -0.010 0.000 0.225 199 L C 1.299 178.165 176.870 -0.006 0.000 1.128 199 L CA 0.318 55.154 54.840 -0.006 0.000 0.868 199 L CB 0.120 42.175 42.059 -0.008 0.000 1.006 199 L HN 0.402 nan 8.230 nan 0.000 0.454 200 G N 1.335 110.131 108.800 -0.006 0.000 2.198 200 G HA2 -0.226 3.728 3.960 -0.010 0.000 0.257 200 G HA3 -0.226 3.728 3.960 -0.010 0.000 0.257 200 G C 0.053 174.949 174.900 -0.007 0.000 1.042 200 G CA 0.322 45.418 45.100 -0.006 0.000 0.791 200 G HN 0.298 nan 8.290 nan 0.000 0.502 201 V N -3.754 116.155 119.914 -0.008 0.000 2.769 201 V HA 0.870 4.984 4.120 -0.010 0.000 0.312 201 V C 0.103 176.191 176.094 -0.011 0.000 1.061 201 V CA -1.514 60.780 62.300 -0.010 0.000 0.931 201 V CB 2.036 33.852 31.823 -0.011 0.000 1.010 201 V HN 0.287 nan 8.190 nan 0.000 0.433 202 E N 2.539 122.732 120.200 -0.011 0.000 2.343 202 E HA 0.659 5.003 4.350 -0.010 0.000 0.269 202 E C -0.888 175.703 176.600 -0.015 0.000 1.047 202 E CA -0.391 56.001 56.400 -0.013 0.000 0.874 202 E CB 2.345 32.038 29.700 -0.012 0.000 1.033 202 E HN 0.742 nan 8.360 nan 0.000 0.409 203 I N 1.312 121.871 120.570 -0.018 0.000 2.827 203 I HA 0.273 4.437 4.170 -0.010 0.000 0.298 203 I C -1.598 174.506 176.117 -0.022 0.000 1.235 203 I CA -0.698 60.590 61.300 -0.019 0.000 1.021 203 I CB 1.888 39.877 38.000 -0.019 0.000 1.259 203 I HN 0.340 nan 8.210 nan 0.000 0.427 204 K N 6.205 126.595 120.400 -0.017 0.000 2.345 204 K HA 0.694 5.008 4.320 -0.010 0.000 0.255 204 K C -2.018 174.584 176.600 0.003 0.000 0.934 204 K CA -0.563 55.715 56.287 -0.016 0.000 0.801 204 K CB 1.952 34.450 32.500 -0.004 0.000 1.137 204 K HN 0.412 nan 8.250 nan 0.000 0.424 205 V N 4.094 124.017 119.914 0.014 0.000 2.378 205 V HA 0.217 4.332 4.120 -0.010 0.000 0.288 205 V C -0.296 175.853 176.094 0.092 0.000 1.016 205 V CA -0.834 61.488 62.300 0.036 0.000 0.840 205 V CB 1.225 33.065 31.823 0.028 0.000 0.994 205 V HN 0.847 nan 8.190 nan 0.000 0.431 206 E N 3.650 123.897 120.200 0.079 0.000 2.313 206 E HA 0.427 4.771 4.350 -0.010 0.000 0.276 206 E C -0.183 176.434 176.600 0.029 0.000 1.031 206 E CA -0.380 56.074 56.400 0.090 0.000 0.857 206 E CB 1.137 30.888 29.700 0.084 0.000 1.040 206 E HN 0.800 nan 8.360 nan 0.000 0.408 207 T N 1.562 116.120 114.554 0.006 0.000 2.855 207 T HA 0.396 4.740 4.350 -0.010 0.000 0.281 207 T C -0.216 174.419 174.700 -0.108 0.000 1.007 207 T CA -0.970 61.053 62.100 -0.127 0.000 1.009 207 T CB 0.863 69.573 68.868 -0.264 0.000 0.983 207 T HN 0.498 nan 8.240 nan 0.000 0.455 208 N N 1.576 120.184 118.700 -0.154 0.000 2.776 208 N HA 0.462 5.196 4.740 -0.010 0.000 0.245 208 N C 0.057 175.505 175.510 -0.103 0.000 1.121 208 N CA -0.882 52.118 53.050 -0.084 0.000 0.852 208 N CB 1.158 39.614 38.487 -0.051 0.000 1.142 208 N HN 0.874 nan 8.380 nan 0.000 0.514 209 G N -0.552 108.221 108.800 -0.045 0.000 2.887 209 G HA2 0.129 4.083 3.960 -0.010 0.000 0.277 209 G HA3 0.129 4.083 3.960 -0.010 0.000 0.277 209 G C 0.575 175.532 174.900 0.095 0.000 1.346 209 G CA -0.296 44.831 45.100 0.044 0.000 1.058 209 G HN 0.244 nan 8.290 nan 0.000 0.535 210 S N -0.566 115.211 115.700 0.128 0.000 2.447 210 S HA -0.098 4.366 4.470 -0.010 0.000 0.233 210 S C 2.350 176.992 174.600 0.070 0.000 1.006 210 S CA 1.397 59.642 58.200 0.076 0.000 0.957 210 S CB -0.180 63.058 63.200 0.064 0.000 0.773 210 S HN 0.665 nan 8.310 nan 0.000 0.507 211 S N 0.602 116.369 115.700 0.110 0.000 2.631 211 S HA 0.493 4.958 4.470 -0.010 0.000 0.217 211 S C 1.126 175.764 174.600 0.063 0.000 0.958 211 S CA 0.094 58.340 58.200 0.076 0.000 0.920 211 S CB -0.287 62.962 63.200 0.081 0.000 0.776 211 S HN 0.694 nan 8.310 nan 0.000 0.517 212 G N 1.510 110.346 108.800 0.059 0.000 2.568 212 G HA2 -0.185 3.769 3.960 -0.010 0.000 0.222 212 G HA3 -0.185 3.769 3.960 -0.010 0.000 0.222 212 G C -0.632 174.290 174.900 0.037 0.000 1.321 212 G CA -0.428 44.693 45.100 0.035 0.000 0.893 212 G HN 0.479 nan 8.290 nan 0.000 0.569 213 I N 1.451 122.029 120.570 0.013 0.000 2.353 213 I HA 0.462 4.626 4.170 -0.010 0.000 0.293 213 I C 0.212 176.318 176.117 -0.018 0.000 0.992 213 I CA -0.582 60.719 61.300 0.001 0.000 1.268 213 I CB 1.575 39.572 38.000 -0.004 0.000 1.387 213 I HN 0.243 nan 8.210 nan 0.000 0.478 214 K N 4.159 124.539 120.400 -0.033 0.000 2.375 214 K HA 0.419 4.733 4.320 -0.010 0.000 0.249 214 K C -0.409 176.116 176.600 -0.125 0.000 0.942 214 K CA -1.024 55.165 56.287 -0.164 0.000 0.806 214 K CB 1.492 33.865 32.500 -0.212 0.000 1.227 214 K HN 0.641 nan 8.250 nan 0.000 0.430 215 H N -0.207 118.893 119.070 0.050 0.000 2.692 215 H HA -0.173 4.378 4.556 -0.009 0.000 0.316 215 H C -0.021 175.328 175.328 0.034 0.000 1.176 215 H CA 0.607 56.679 56.048 0.040 0.000 1.142 215 H CB -0.894 28.894 29.762 0.044 0.000 1.475 215 H HN 0.391 nan 8.280 nan 0.000 0.423 216 K N 1.636 122.092 120.400 0.094 0.000 2.484 216 K HA 0.087 4.402 4.320 -0.010 0.000 0.280 216 K C 0.258 176.903 176.600 0.076 0.000 1.013 216 K CA -0.217 56.110 56.287 0.066 0.000 1.029 216 K CB 0.472 32.990 32.500 0.030 0.000 0.902 216 K HN 0.291 nan 8.250 nan 0.000 0.481 217 L N 4.081 125.352 121.223 0.081 0.000 2.490 217 L HA 0.028 4.362 4.340 -0.010 0.000 0.274 217 L C 1.030 177.932 176.870 0.054 0.000 1.201 217 L CA -0.151 54.740 54.840 0.085 0.000 0.869 217 L CB 0.361 42.504 42.059 0.141 0.000 1.123 217 L HN 0.800 nan 8.230 nan 0.000 0.484 218 T N -0.563 114.021 114.554 0.050 0.000 2.874 218 T HA 0.434 4.779 4.350 -0.010 0.000 0.281 218 T C 1.114 175.832 174.700 0.030 0.000 0.994 218 T CA -0.254 61.865 62.100 0.031 0.000 1.015 218 T CB 1.769 70.654 68.868 0.029 0.000 1.028 218 T HN 0.630 nan 8.240 nan 0.000 0.523 219 A N 0.723 123.551 122.820 0.013 0.000 1.908 219 A HA -0.118 4.196 4.320 -0.010 0.000 0.218 219 A C 2.372 179.973 177.584 0.028 0.000 1.181 219 A CA 2.053 54.098 52.037 0.013 0.000 0.627 219 A CB -1.235 17.766 19.000 0.001 0.000 0.818 219 A HN 0.885 nan 8.150 nan 0.000 0.445 220 Q N -0.007 119.808 119.800 0.025 0.000 2.079 220 Q HA -0.161 4.173 4.340 -0.010 0.000 0.200 220 Q C 1.836 177.856 176.000 0.034 0.000 0.974 220 Q CA 2.202 58.020 55.803 0.026 0.000 0.840 220 Q CB -0.357 28.393 28.738 0.020 0.000 0.898 220 Q HN 0.755 nan 8.270 nan 0.000 0.430 221 E N -0.334 119.889 120.200 0.038 0.000 2.085 221 E HA -0.177 4.167 4.350 -0.010 0.000 0.194 221 E C 1.972 178.607 176.600 0.059 0.000 0.994 221 E CA 1.388 57.815 56.400 0.043 0.000 0.801 221 E CB -0.179 29.549 29.700 0.047 0.000 0.743 221 E HN 0.432 nan 8.360 nan 0.000 0.453 222 I N 0.978 121.598 120.570 0.083 0.000 2.179 222 I HA -0.270 3.894 4.170 -0.010 0.000 0.242 222 I C 2.619 178.791 176.117 0.091 0.000 1.088 222 I CA 1.146 62.520 61.300 0.124 0.000 1.357 222 I CB -0.237 37.870 38.000 0.178 0.000 1.051 222 I HN 0.142 nan 8.210 nan 0.000 0.409 223 E N 0.928 121.168 120.200 0.066 0.000 2.085 223 E HA -0.277 4.067 4.350 -0.010 0.000 0.194 223 E C 1.339 177.963 176.600 0.041 0.000 0.994 223 E CA 1.662 58.093 56.400 0.051 0.000 0.801 223 E CB 0.084 29.806 29.700 0.037 0.000 0.743 223 E HN 0.433 nan 8.360 nan 0.000 0.453 224 D N -0.072 120.349 120.400 0.035 0.000 2.347 224 D HA 0.059 4.693 4.640 -0.010 0.000 0.213 224 D C 0.029 176.342 176.300 0.021 0.000 0.985 224 D CA 0.444 54.458 54.000 0.025 0.000 0.879 224 D CB 0.063 40.875 40.800 0.020 0.000 0.919 224 D HN 0.157 nan 8.370 nan 0.000 0.526 225 A N 1.559 124.394 122.820 0.026 0.000 2.440 225 A HA 0.260 4.574 4.320 -0.010 0.000 0.251 225 A C -1.373 176.214 177.584 0.004 0.000 1.089 225 A CA -0.855 51.189 52.037 0.012 0.000 0.779 225 A CB 0.597 19.603 19.000 0.010 0.000 1.022 225 A HN -0.083 nan 8.150 nan 0.000 0.492 226 P HA 0.064 nan 4.420 nan 0.000 0.218 226 P C 0.298 177.588 177.300 -0.017 0.000 1.149 226 P CA 2.011 65.107 63.100 -0.008 0.000 0.817 226 P CB 0.239 31.932 31.700 -0.011 0.000 0.785 227 A N -2.024 120.775 122.820 -0.035 0.000 2.566 227 A HA 0.632 4.947 4.320 -0.010 0.000 0.290 227 A C -1.808 175.713 177.584 -0.105 0.000 1.071 227 A CA -0.452 51.547 52.037 -0.062 0.000 0.658 227 A CB 0.384 19.349 19.000 -0.058 0.000 1.285 227 A HN -0.122 nan 8.150 nan 0.000 0.427 228 I N 0.555 121.012 120.570 -0.187 0.000 2.465 228 I HA 0.475 4.640 4.170 -0.010 0.000 0.291 228 I C -0.647 175.305 176.117 -0.275 0.000 1.014 228 I CA -0.145 60.983 61.300 -0.288 0.000 1.093 228 I CB 1.902 39.545 38.000 -0.595 0.000 1.267 228 I HN 0.504 nan 8.210 nan 0.000 0.431 229 I N 6.216 126.662 120.570 -0.207 0.000 2.342 229 I HA 0.323 4.487 4.170 -0.010 0.000 0.291 229 I C -0.599 175.406 176.117 -0.187 0.000 1.010 229 I CA -0.627 60.575 61.300 -0.164 0.000 1.308 229 I CB 1.149 39.087 38.000 -0.103 0.000 1.400 229 I HN 0.176 nan 8.210 nan 0.000 0.488 230 V N 6.591 126.396 119.914 -0.181 0.000 2.304 230 V HA 0.479 4.593 4.120 -0.010 0.000 0.278 230 V C 0.289 176.328 176.094 -0.091 0.000 1.018 230 V CA -0.519 61.692 62.300 -0.147 0.000 0.814 230 V CB 1.268 32.987 31.823 -0.173 0.000 1.021 230 V HN 0.817 nan 8.190 nan 0.000 0.440 231 A N 4.520 127.297 122.820 -0.073 0.000 2.412 231 A HA 0.887 5.202 4.320 -0.010 0.000 0.334 231 A C 0.178 177.734 177.584 -0.047 0.000 1.419 231 A CA -0.066 51.937 52.037 -0.057 0.000 0.930 231 A CB 0.432 19.398 19.000 -0.057 0.000 1.149 231 A HN 1.196 nan 8.150 nan 0.000 0.515 232 A N 1.939 124.738 122.820 -0.035 0.000 2.455 232 A HA 0.689 5.003 4.320 -0.010 0.000 0.300 232 A C -0.723 176.857 177.584 -0.007 0.000 1.040 232 A CA -0.466 51.558 52.037 -0.022 0.000 0.697 232 A CB 1.240 20.228 19.000 -0.020 0.000 1.265 232 A HN 0.437 nan 8.150 nan 0.000 0.407 233 D N 0.410 120.814 120.400 0.006 0.000 2.479 233 D HA 0.189 4.823 4.640 -0.010 0.000 0.218 233 D C 0.116 176.427 176.300 0.018 0.000 1.177 233 D CA 0.532 54.544 54.000 0.020 0.000 0.830 233 D CB 0.468 41.297 40.800 0.050 0.000 1.014 233 D HN 0.699 nan 8.370 nan 0.000 0.503 234 K N -1.050 119.355 120.400 0.009 0.000 2.495 234 K HA 0.413 4.727 4.320 -0.010 0.000 0.268 234 K C -0.540 176.064 176.600 0.006 0.000 1.008 234 K CA -0.987 55.304 56.287 0.008 0.000 0.882 234 K CB 1.647 34.150 32.500 0.004 0.000 1.443 234 K HN -0.218 nan 8.250 nan 0.000 0.447 235 Q N 1.333 121.138 119.800 0.009 0.000 2.330 235 Q HA 0.165 4.499 4.340 -0.010 0.000 0.279 235 Q C -1.060 174.944 176.000 0.008 0.000 1.024 235 Q CA -0.313 55.497 55.803 0.011 0.000 0.900 235 Q CB 0.843 29.589 28.738 0.013 0.000 1.221 235 Q HN 0.431 nan 8.270 nan 0.000 0.396 236 V N 3.892 123.813 119.914 0.012 0.000 2.715 236 V HA 0.261 4.375 4.120 -0.010 0.000 0.310 236 V C -0.016 176.082 176.094 0.006 0.000 1.054 236 V CA -0.888 61.423 62.300 0.019 0.000 0.928 236 V CB 1.880 33.731 31.823 0.046 0.000 1.007 236 V HN 0.852 nan 8.190 nan 0.000 0.437 240 R N 0.638 120.979 120.500 -0.265 0.000 2.261 240 R HA -0.064 4.271 4.340 -0.010 0.000 0.236 240 R C 0.690 176.812 176.300 -0.298 0.000 1.141 240 R CA 1.672 57.563 56.100 -0.350 0.000 1.001 240 R CB -0.550 29.422 30.300 -0.547 0.000 0.866 240 R HN 0.081 nan 8.270 nan 0.000 0.468 241 F N 1.452 121.408 119.950 0.009 0.000 2.693 241 F HA 0.280 4.800 4.527 -0.012 0.000 0.303 241 F C 0.663 176.561 175.800 0.163 0.000 1.097 241 F CA -1.084 56.925 58.000 0.016 0.000 1.330 241 F CB -0.234 38.689 39.000 -0.129 0.000 1.067 241 F HN -0.089 nan 8.300 nan 0.000 0.565 242 K N 0.634 121.242 120.400 0.345 0.000 2.511 242 K HA 0.270 4.584 4.320 -0.010 0.000 0.280 242 K C 1.396 178.113 176.600 0.195 0.000 1.008 242 K CA 1.191 57.661 56.287 0.306 0.000 1.050 242 K CB -0.003 32.596 32.500 0.165 0.000 0.889 242 K HN 0.432 nan 8.250 nan 0.000 0.484 243 G N 2.777 111.675 108.800 0.163 0.000 2.199 243 G HA2 -0.221 3.733 3.960 -0.010 0.000 0.254 243 G HA3 -0.221 3.733 3.960 -0.010 0.000 0.254 243 G C -0.244 174.722 174.900 0.111 0.000 0.982 243 G CA 0.196 45.359 45.100 0.105 0.000 0.632 243 G HN 0.539 nan 8.290 nan 0.000 0.529 244 K N 0.563 121.058 120.400 0.158 0.000 2.098 244 K HA 0.500 4.815 4.320 -0.010 0.000 0.258 244 K C 0.668 177.323 176.600 0.091 0.000 0.973 244 K CA -0.774 55.582 56.287 0.116 0.000 0.898 244 K CB 0.858 33.442 32.500 0.140 0.000 1.057 244 K HN 0.332 nan 8.250 nan 0.000 0.447 245 R N 0.824 121.345 120.500 0.035 0.000 2.316 245 R HA 0.257 4.591 4.340 -0.010 0.000 0.314 245 R C -0.399 175.872 176.300 -0.048 0.000 1.069 245 R CA -0.348 55.759 56.100 0.011 0.000 0.959 245 R CB 0.448 30.747 30.300 -0.002 0.000 0.987 245 R HN 0.161 nan 8.270 nan 0.000 0.446 246 V N 5.169 125.057 119.914 -0.043 0.000 2.483 246 V HA 0.188 4.302 4.120 -0.010 0.000 0.297 246 V C -0.704 175.333 176.094 -0.094 0.000 1.027 246 V CA -0.901 61.312 62.300 -0.146 0.000 0.855 246 V CB 1.750 33.444 31.823 -0.215 0.000 0.995 246 V HN 0.496 nan 8.190 nan 0.000 0.424 247 L N 5.561 126.713 121.223 -0.119 0.000 2.270 247 L HA 0.465 4.799 4.340 -0.010 0.000 0.286 247 L C 0.117 176.933 176.870 -0.089 0.000 1.059 247 L CA 0.433 55.226 54.840 -0.080 0.000 0.839 247 L CB 0.742 42.758 42.059 -0.072 0.000 1.221 247 L HN 0.696 nan 8.230 nan 0.000 0.431 248 Q N 4.720 124.483 119.800 -0.061 0.000 2.331 248 Q HA 0.635 4.969 4.340 -0.010 0.000 0.257 248 Q C -0.748 175.231 176.000 -0.036 0.000 0.957 248 Q CA -0.506 55.264 55.803 -0.055 0.000 0.923 248 Q CB 1.987 30.707 28.738 -0.029 0.000 1.212 248 Q HN 0.616 nan 8.270 nan 0.000 0.443 249 V N -0.138 119.750 119.914 -0.042 0.000 3.159 249 V HA 0.699 4.813 4.120 -0.010 0.000 0.308 249 V C -2.877 173.197 176.094 -0.034 0.000 1.190 249 V CA -3.074 59.205 62.300 -0.034 0.000 1.037 249 V CB 1.675 33.474 31.823 -0.039 0.000 1.060 249 V HN 0.488 nan 8.190 nan 0.000 0.437 250 P HA 0.197 nan 4.420 nan 0.000 0.270 250 P C 0.839 178.112 177.300 -0.045 0.000 1.223 250 P CA 0.071 63.151 63.100 -0.032 0.000 0.785 250 P CB 1.013 32.692 31.700 -0.035 0.000 0.923 251 V N 2.039 121.928 119.914 -0.042 0.000 2.490 251 V HA -0.225 3.889 4.120 -0.010 0.000 0.250 251 V C 2.006 178.045 176.094 -0.091 0.000 1.061 251 V CA 2.953 65.223 62.300 -0.051 0.000 1.064 251 V CB -1.542 30.273 31.823 -0.013 0.000 0.670 251 V HN 0.809 nan 8.190 nan 0.000 0.461 252 T N -1.640 112.835 114.554 -0.131 0.000 2.881 252 T HA -0.127 4.217 4.350 -0.010 0.000 0.270 252 T C 1.912 176.553 174.700 -0.098 0.000 1.068 252 T CA 1.430 63.430 62.100 -0.166 0.000 1.131 252 T CB -0.670 68.096 68.868 -0.169 0.000 0.871 252 T HN 0.612 nan 8.240 nan 0.000 0.479 253 A N 1.800 124.577 122.820 -0.071 0.000 1.972 253 A HA 0.243 4.558 4.320 -0.010 0.000 0.219 253 A C 2.724 180.280 177.584 -0.048 0.000 1.169 253 A CA 1.528 53.533 52.037 -0.053 0.000 0.635 253 A CB -1.578 17.396 19.000 -0.044 0.000 0.810 253 A HN 0.616 nan 8.150 nan 0.000 0.446 254 G N -0.012 108.758 108.800 -0.051 0.000 2.432 254 G HA2 -0.170 3.784 3.960 -0.010 0.000 0.219 254 G HA3 -0.170 3.784 3.960 -0.010 0.000 0.219 254 G C 1.457 176.337 174.900 -0.033 0.000 1.135 254 G CA 1.213 46.288 45.100 -0.041 0.000 0.767 254 G HN 0.522 nan 8.290 nan 0.000 0.550 255 I N -0.543 120.002 120.570 -0.043 0.000 2.400 255 I HA 0.028 4.192 4.170 -0.010 0.000 0.248 255 I C 2.918 179.017 176.117 -0.030 0.000 1.109 255 I CA 0.618 61.898 61.300 -0.033 0.000 1.425 255 I CB -0.086 37.884 38.000 -0.049 0.000 1.094 255 I HN 0.012 nan 8.210 nan 0.000 0.425 256 R N 1.058 121.534 120.500 -0.040 0.000 2.127 256 R HA 0.064 4.399 4.340 -0.010 0.000 0.217 256 R C 0.793 177.079 176.300 -0.025 0.000 1.074 256 R CA 0.637 56.717 56.100 -0.032 0.000 0.991 256 R CB 0.108 30.386 30.300 -0.038 0.000 0.895 256 R HN 0.378 nan 8.270 nan 0.000 0.450 257 R N -0.409 120.075 120.500 -0.027 0.000 2.648 257 R HA 0.251 4.585 4.340 -0.010 0.000 0.341 257 R C -2.401 173.886 176.300 -0.023 0.000 1.154 257 R CA -1.045 55.042 56.100 -0.023 0.000 1.228 257 R CB 0.588 30.874 30.300 -0.023 0.000 1.311 257 R HN -0.045 nan 8.270 nan 0.000 0.659 258 P HA -0.255 nan 4.420 nan 0.000 0.216 258 P C 1.227 178.516 177.300 -0.019 0.000 1.150 258 P CA 1.182 64.270 63.100 -0.020 0.000 0.837 258 P CB 0.361 32.052 31.700 -0.015 0.000 0.786 259 Q N 0.490 120.280 119.800 -0.016 0.000 2.030 259 Q HA -0.226 4.108 4.340 -0.010 0.000 0.204 259 Q C 2.453 178.443 176.000 -0.017 0.000 0.986 259 Q CA 1.829 57.623 55.803 -0.015 0.000 0.843 259 Q CB -0.421 28.310 28.738 -0.012 0.000 0.904 259 Q HN 0.217 nan 8.270 nan 0.000 0.420 260 E N -0.068 120.122 120.200 -0.017 0.000 2.070 260 E HA -0.229 4.115 4.350 -0.010 0.000 0.197 260 E C 2.051 178.637 176.600 -0.022 0.000 1.004 260 E CA 1.492 57.881 56.400 -0.018 0.000 0.805 260 E CB -0.165 29.523 29.700 -0.018 0.000 0.744 260 E HN 0.469 nan 8.360 nan 0.000 0.451 261 L N 0.367 121.575 121.223 -0.026 0.000 2.056 261 L HA -0.174 4.161 4.340 -0.010 0.000 0.207 261 L C 2.615 179.466 176.870 -0.033 0.000 1.078 261 L CA 0.906 55.726 54.840 -0.032 0.000 0.749 261 L CB -0.419 41.617 42.059 -0.038 0.000 0.901 261 L HN 0.240 nan 8.230 nan 0.000 0.433 262 I N 0.195 120.748 120.570 -0.028 0.000 2.179 262 I HA -0.283 3.881 4.170 -0.010 0.000 0.242 262 I C 2.646 178.749 176.117 -0.023 0.000 1.088 262 I CA 1.554 62.838 61.300 -0.026 0.000 1.357 262 I CB -0.336 37.651 38.000 -0.021 0.000 1.051 262 I HN 0.353 nan 8.210 nan 0.000 0.409 263 E N 1.310 121.498 120.200 -0.020 0.000 2.077 263 E HA -0.245 4.099 4.350 -0.010 0.000 0.193 263 E C 2.044 178.633 176.600 -0.018 0.000 0.989 263 E CA 1.031 57.421 56.400 -0.017 0.000 0.800 263 E CB -0.352 29.340 29.700 -0.014 0.000 0.746 263 E HN 0.452 nan 8.360 nan 0.000 0.452 264 K N 1.243 121.631 120.400 -0.021 0.000 2.063 264 K HA -0.066 4.248 4.320 -0.010 0.000 0.208 264 K C 1.408 177.993 176.600 -0.026 0.000 1.048 264 K CA 0.926 57.200 56.287 -0.022 0.000 0.928 264 K CB -0.294 32.192 32.500 -0.024 0.000 0.713 264 K HN 0.141 nan 8.250 nan 0.000 0.442 268 Q N 0.359 120.151 119.800 -0.014 0.000 2.461 268 Q HA -0.209 4.125 4.340 -0.010 0.000 0.273 268 Q C -0.824 175.170 176.000 -0.011 0.000 1.163 268 Q CA 1.046 56.841 55.803 -0.013 0.000 0.929 268 Q CB -1.435 27.298 28.738 -0.008 0.000 1.334 268 Q HN 0.250 nan 8.270 nan 0.000 0.499 269 D N 0.394 120.786 120.400 -0.014 0.000 2.845 269 D HA 0.458 5.092 4.640 -0.010 0.000 0.235 269 D C -0.618 175.674 176.300 -0.014 0.000 1.158 269 D CA 0.481 54.474 54.000 -0.012 0.000 0.990 269 D CB -0.144 40.649 40.800 -0.012 0.000 1.094 269 D HN 0.413 nan 8.370 nan 0.000 0.486 270 A N 2.159 124.972 122.820 -0.011 0.000 2.566 270 A HA 0.606 4.920 4.320 -0.010 0.000 0.297 270 A C -2.898 174.688 177.584 0.003 0.000 1.059 270 A CA -1.243 50.787 52.037 -0.011 0.000 0.691 270 A CB 1.714 20.698 19.000 -0.028 0.000 1.282 270 A HN 0.155 nan 8.150 nan 0.000 0.401 271 P HA 0.341 nan 4.420 nan 0.000 0.277 271 P C -0.277 177.055 177.300 0.053 0.000 1.240 271 P CA -0.256 62.861 63.100 0.030 0.000 0.798 271 P CB 0.549 32.270 31.700 0.035 0.000 0.979 272 I N 2.370 122.969 120.570 0.049 0.000 2.668 272 I HA -0.036 4.129 4.170 -0.010 0.000 0.285 272 I C 1.039 177.220 176.117 0.108 0.000 1.168 272 I CA 0.193 61.535 61.300 0.071 0.000 1.424 272 I CB -0.901 37.123 38.000 0.039 0.000 1.377 272 I HN 0.457 nan 8.210 nan 0.000 0.560 273 Y N 0.000 120.316 120.300 0.027 0.000 2.660 273 Y HA 0.000 4.545 4.550 -0.009 0.000 0.201 273 Y CA 0.000 58.126 58.100 0.043 0.000 1.940 273 Y CB 0.000 38.506 38.460 0.077 0.000 1.050 273 Y HN 0.000 nan 8.280 nan 0.000 0.758