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 2p2c_1_D DATA FIRST_RESID 208 DATA SEQUENCE KMRLPTRSDM ICGYACLKGT AAMRNTKRGS WYIEALAQVF SERACDMHVA DATA SEQUENCE DMLVKVNALI KDREGYAPGT EFHRCKEMSE YCSTLCRHLY LFPGHPPT 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 208 K HA 0.000 nan 4.320 nan 0.000 0.191 208 K C 0.000 176.605 176.600 0.009 0.000 0.988 208 K CA 0.000 56.292 56.287 0.009 0.000 0.838 208 K CB 0.000 32.506 32.500 0.010 0.000 1.064 209 M N 1.253 120.858 119.600 0.009 0.000 2.159 209 M HA 0.355 4.836 4.480 0.002 0.000 0.293 209 M C 0.723 177.029 176.300 0.010 0.000 1.186 209 M CA -0.035 55.270 55.300 0.009 0.000 1.073 209 M CB 0.314 32.919 32.600 0.010 0.000 1.419 209 M HN 0.262 nan 8.290 nan 0.000 0.490 210 R N 0.554 121.059 120.500 0.009 0.000 2.863 210 R HA 0.464 4.805 4.340 0.002 0.000 0.273 210 R C -1.011 175.295 176.300 0.010 0.000 1.057 210 R CA 0.007 56.113 56.100 0.009 0.000 1.191 210 R CB -0.008 30.297 30.300 0.008 0.000 1.104 210 R HN 0.621 nan 8.270 nan 0.000 0.519 211 L N 1.173 122.402 121.223 0.010 0.000 2.549 211 L HA 0.311 4.653 4.340 0.002 0.000 0.259 211 L C -2.207 174.669 176.870 0.010 0.000 0.934 211 L CA -1.894 52.953 54.840 0.011 0.000 0.865 211 L CB 2.466 44.532 42.059 0.012 0.000 1.352 211 L HN 0.455 nan 8.230 nan 0.000 0.410 212 P HA 0.207 nan 4.420 nan 0.000 0.270 212 P C 0.620 177.925 177.300 0.009 0.000 1.223 212 P CA -0.349 62.756 63.100 0.009 0.000 0.785 212 P CB 0.691 32.396 31.700 0.008 0.000 0.923 213 T N -0.486 114.073 114.554 0.008 0.000 2.759 213 T HA -0.133 4.218 4.350 0.002 0.000 0.269 213 T C 0.881 175.588 174.700 0.010 0.000 1.042 213 T CA 1.281 63.386 62.100 0.009 0.000 1.140 213 T CB -0.152 68.721 68.868 0.007 0.000 0.864 213 T HN 0.370 nan 8.240 nan 0.000 0.455 214 R N 0.501 121.007 120.500 0.011 0.000 2.673 214 R HA 0.512 4.853 4.340 0.002 0.000 0.281 214 R C -1.469 174.840 176.300 0.014 0.000 0.991 214 R CA -0.309 55.799 56.100 0.013 0.000 0.896 214 R CB 1.625 31.932 30.300 0.013 0.000 1.201 214 R HN 0.328 nan 8.270 nan 0.000 0.457 215 S N 1.610 117.320 115.700 0.017 0.000 2.688 215 S HA 0.187 4.659 4.470 0.002 0.000 0.266 215 S C -1.388 173.225 174.600 0.022 0.000 1.061 215 S CA -0.523 57.688 58.200 0.018 0.000 0.844 215 S CB 1.010 64.220 63.200 0.016 0.000 1.103 215 S HN 0.810 nan 8.310 nan 0.000 0.471 216 D N 0.091 120.505 120.400 0.024 0.000 2.800 216 D HA -0.129 4.512 4.640 0.002 0.000 0.232 216 D C -0.257 176.062 176.300 0.031 0.000 1.137 216 D CA 1.367 55.384 54.000 0.027 0.000 0.718 216 D CB -1.435 39.382 40.800 0.028 0.000 1.084 216 D HN 0.657 nan 8.370 nan 0.000 0.432 217 M N 0.156 119.776 119.600 0.033 0.000 2.811 217 M HA 0.715 5.197 4.480 0.002 0.000 0.303 217 M C 0.019 176.351 176.300 0.054 0.000 1.227 217 M CA -0.872 54.451 55.300 0.038 0.000 0.874 217 M CB 2.946 35.567 32.600 0.035 0.000 1.681 217 M HN 0.099 nan 8.290 nan 0.000 0.500 218 I N 0.889 121.497 120.570 0.064 0.000 2.690 218 I HA 0.284 4.455 4.170 0.002 0.000 0.286 218 I C -2.012 174.161 176.117 0.093 0.000 1.313 218 I CA -0.351 61.012 61.300 0.105 0.000 1.070 218 I CB 1.200 39.270 38.000 0.117 0.000 1.323 218 I HN 0.817 nan 8.210 nan 0.000 0.432 219 C N 6.275 125.640 119.300 0.109 0.000 2.379 219 C HA 0.921 5.382 4.460 0.002 0.000 0.323 219 C C 0.561 175.579 174.990 0.047 0.000 1.262 219 C CA -0.013 59.005 59.018 0.002 0.000 1.581 219 C CB 0.534 28.229 27.740 -0.075 0.000 2.221 219 C HN 0.947 nan 8.230 nan 0.000 0.497 220 G N 4.534 113.304 108.800 -0.050 0.000 2.372 220 G HA2 0.627 4.588 3.960 0.002 0.000 0.323 220 G HA3 0.627 4.588 3.960 0.002 0.000 0.323 220 G C -1.674 173.082 174.900 -0.240 0.000 1.152 220 G CA -0.115 45.046 45.100 0.102 0.000 0.906 220 G HN 0.742 nan 8.290 nan 0.000 0.460 221 Y N 0.965 121.178 120.300 -0.146 0.000 2.393 221 Y HA 0.479 5.030 4.550 0.002 0.000 0.341 221 Y C 1.173 176.609 175.900 -0.774 0.000 0.988 221 Y CA -0.384 57.510 58.100 -0.344 0.000 1.078 221 Y CB 2.469 40.822 38.460 -0.178 0.000 1.203 221 Y HN 0.618 nan 8.280 nan 0.000 0.453 222 A N 1.309 123.665 122.820 -0.774 0.000 2.015 222 A HA 0.025 4.346 4.320 0.002 0.000 0.219 222 A C 0.623 178.033 177.584 -0.291 0.000 1.163 222 A CA 1.286 52.818 52.037 -0.843 0.000 0.646 222 A CB -0.703 18.071 19.000 -0.376 0.000 0.806 222 A HN 0.784 nan 8.150 nan 0.000 0.448 223 C N -3.228 115.973 119.300 -0.164 0.000 3.171 223 C HA 0.778 5.239 4.460 0.002 0.000 0.308 223 C C 0.125 175.067 174.990 -0.080 0.000 1.334 223 C CA -1.618 57.342 59.018 -0.097 0.000 1.473 223 C CB 0.346 28.024 27.740 -0.104 0.000 1.866 223 C HN 0.352 nan 8.230 nan 0.000 0.465 224 L N 1.617 122.792 121.223 -0.079 0.000 2.505 224 L HA 0.382 4.724 4.340 0.002 0.000 0.226 224 L C 0.835 177.638 176.870 -0.112 0.000 1.211 224 L CA -0.352 54.430 54.840 -0.097 0.000 0.828 224 L CB 0.204 42.219 42.059 -0.073 0.000 1.331 224 L HN 0.761 nan 8.230 nan 0.000 0.513 225 K N 0.649 120.974 120.400 -0.124 0.000 2.416 225 K HA 0.099 4.420 4.320 0.002 0.000 0.283 225 K C 0.653 177.202 176.600 -0.085 0.000 1.037 225 K CA 0.954 57.173 56.287 -0.114 0.000 0.995 225 K CB 0.322 32.752 32.500 -0.118 0.000 0.938 225 K HN 0.772 nan 8.250 nan 0.000 0.475 226 G N 2.979 111.733 108.800 -0.076 0.000 2.363 226 G HA2 -0.334 3.628 3.960 0.002 0.000 0.238 226 G HA3 -0.334 3.628 3.960 0.002 0.000 0.238 226 G C 0.346 175.203 174.900 -0.072 0.000 1.062 226 G CA 0.685 45.745 45.100 -0.066 0.000 0.629 226 G HN 0.924 nan 8.290 nan 0.000 0.514 227 T N -0.635 113.870 114.554 -0.081 0.000 2.816 227 T HA 0.819 5.171 4.350 0.002 0.000 0.282 227 T C 0.464 175.100 174.700 -0.105 0.000 0.993 227 T CA 0.699 62.741 62.100 -0.096 0.000 0.994 227 T CB 1.946 70.756 68.868 -0.097 0.000 1.025 227 T HN 1.798 nan 8.240 nan 0.000 0.529 228 A N 0.259 122.998 122.820 -0.136 0.000 2.309 228 A HA 0.882 5.204 4.320 0.002 0.000 0.317 228 A C 0.122 177.598 177.584 -0.179 0.000 1.134 228 A CA -0.794 51.158 52.037 -0.141 0.000 0.866 228 A CB 0.696 19.607 19.000 -0.149 0.000 1.329 228 A HN 1.406 nan 8.150 nan 0.000 0.477 229 A N 0.599 123.320 122.820 -0.165 0.000 2.303 229 A HA 0.659 4.981 4.320 0.002 0.000 0.317 229 A C -0.227 177.187 177.584 -0.283 0.000 1.149 229 A CA -0.510 51.402 52.037 -0.208 0.000 0.822 229 A CB 0.324 19.250 19.000 -0.122 0.000 1.131 229 A HN 0.672 nan 8.150 nan 0.000 0.493 230 M N 2.491 121.779 119.600 -0.519 0.000 2.094 230 M HA 0.311 4.792 4.480 0.002 0.000 0.348 230 M C -0.323 175.768 176.300 -0.348 0.000 1.267 230 M CA -0.046 54.878 55.300 -0.626 0.000 1.125 230 M CB 0.280 31.943 32.600 -1.563 0.000 1.527 230 M HN 0.677 nan 8.290 nan 0.000 0.447 231 R N 2.048 122.501 120.500 -0.078 0.000 2.573 231 R HA 0.604 4.945 4.340 0.002 0.000 0.272 231 R C 0.131 176.496 176.300 0.107 0.000 1.009 231 R CA -0.629 55.490 56.100 0.032 0.000 1.059 231 R CB 0.942 31.264 30.300 0.036 0.000 1.112 231 R HN 0.516 nan 8.270 nan 0.000 0.517 232 N N -0.304 118.472 118.700 0.127 0.000 2.503 232 N HA 0.026 4.768 4.740 0.002 0.000 0.287 232 N C -0.120 175.446 175.510 0.093 0.000 1.096 232 N CA -0.118 53.014 53.050 0.136 0.000 0.936 232 N CB 1.711 40.322 38.487 0.207 0.000 1.570 232 N HN 0.698 nan 8.380 nan 0.000 0.504 233 T N 0.756 115.349 114.554 0.065 0.000 2.848 233 T HA -0.137 4.214 4.350 0.002 0.000 0.269 233 T C 1.091 175.820 174.700 0.048 0.000 1.081 233 T CA 1.255 63.382 62.100 0.045 0.000 1.125 233 T CB 0.156 69.041 68.868 0.028 0.000 0.848 233 T HN 0.535 nan 8.240 nan 0.000 0.503 234 K N -0.588 119.848 120.400 0.062 0.000 2.387 234 K HA 0.274 4.596 4.320 0.002 0.000 0.197 234 K C 2.288 178.924 176.600 0.060 0.000 1.127 234 K CA -0.274 56.046 56.287 0.055 0.000 0.950 234 K CB 0.463 32.995 32.500 0.053 0.000 1.017 234 K HN 0.042 nan 8.250 nan 0.000 0.519 235 R N 0.356 120.906 120.500 0.083 0.000 2.279 235 R HA 0.219 4.561 4.340 0.002 0.000 0.195 235 R C 0.917 177.276 176.300 0.100 0.000 0.905 235 R CA 0.792 56.944 56.100 0.085 0.000 1.044 235 R CB 0.820 31.179 30.300 0.098 0.000 1.056 235 R HN 0.327 nan 8.270 nan 0.000 0.535 236 G N 0.436 109.304 108.800 0.113 0.000 2.512 236 G HA2 -0.258 3.703 3.960 0.002 0.000 0.210 236 G HA3 -0.258 3.703 3.960 0.002 0.000 0.210 236 G C -0.674 174.325 174.900 0.165 0.000 1.295 236 G CA -0.124 45.042 45.100 0.110 0.000 0.934 236 G HN 0.226 nan 8.290 nan 0.000 0.554 237 S N -0.513 115.277 115.700 0.150 0.000 2.562 237 S HA 0.500 4.972 4.470 0.002 0.000 0.275 237 S C 1.308 176.098 174.600 0.318 0.000 1.281 237 S CA 0.518 58.824 58.200 0.177 0.000 1.045 237 S CB 0.268 63.537 63.200 0.114 0.000 0.962 237 S HN 0.634 nan 8.310 nan 0.000 0.503 238 W N 3.259 124.614 121.300 0.092 0.000 2.338 238 W HA -0.113 4.549 4.660 0.002 0.000 0.304 238 W C 1.950 178.530 176.519 0.101 0.000 1.212 238 W CA 0.699 58.096 57.345 0.087 0.000 1.264 238 W CB -1.616 27.900 29.460 0.094 0.000 1.142 238 W HN 0.955 nan 8.180 nan 0.000 0.512 239 Y N 0.993 121.436 120.300 0.239 0.000 2.081 239 Y HA -0.282 4.269 4.550 0.002 0.000 0.280 239 Y C 2.355 178.297 175.900 0.069 0.000 1.163 239 Y CA 1.902 60.078 58.100 0.127 0.000 1.135 239 Y CB -0.829 37.673 38.460 0.070 0.000 0.970 239 Y HN -0.238 nan 8.280 nan 0.000 0.498 240 I N 0.436 121.041 120.570 0.059 0.000 2.163 240 I HA -0.288 3.883 4.170 0.002 0.000 0.243 240 I C 2.266 178.335 176.117 -0.079 0.000 1.085 240 I CA 1.636 62.897 61.300 -0.066 0.000 1.347 240 I CB -1.483 36.526 38.000 0.015 0.000 1.044 240 I HN 0.380 nan 8.210 nan 0.000 0.408 241 E N 1.157 121.364 120.200 0.012 0.000 2.012 241 E HA -0.225 4.126 4.350 0.002 0.000 0.197 241 E C 2.354 178.932 176.600 -0.037 0.000 1.007 241 E CA 1.613 58.015 56.400 0.003 0.000 0.816 241 E CB -0.235 29.489 29.700 0.041 0.000 0.762 241 E HN 0.486 nan 8.360 nan 0.000 0.451 242 A N 1.177 123.980 122.820 -0.029 0.000 1.927 242 A HA -0.233 4.089 4.320 0.002 0.000 0.220 242 A C 2.169 179.695 177.584 -0.097 0.000 1.185 242 A CA 1.391 53.401 52.037 -0.046 0.000 0.639 242 A CB -0.683 18.312 19.000 -0.008 0.000 0.820 242 A HN 0.166 nan 8.150 nan 0.000 0.451 243 L N -0.482 120.596 121.223 -0.240 0.000 1.976 243 L HA -0.116 4.225 4.340 0.002 0.000 0.209 243 L C 2.939 179.711 176.870 -0.163 0.000 1.071 243 L CA 2.269 56.915 54.840 -0.323 0.000 0.746 243 L CB -1.035 40.662 42.059 -0.602 0.000 0.890 243 L HN 0.388 nan 8.230 nan 0.000 0.432 244 A N -1.719 121.013 122.820 -0.148 0.000 1.978 244 A HA -0.240 4.081 4.320 0.002 0.000 0.220 244 A C 2.225 179.816 177.584 0.012 0.000 1.170 244 A CA 1.602 53.600 52.037 -0.064 0.000 0.636 244 A CB -0.486 18.480 19.000 -0.057 0.000 0.810 244 A HN 0.569 nan 8.150 nan 0.000 0.448 245 Q N -0.266 119.537 119.800 0.004 0.000 1.941 245 Q HA -0.100 4.241 4.340 0.002 0.000 0.201 245 Q C 2.332 178.361 176.000 0.048 0.000 0.982 245 Q CA 1.924 57.738 55.803 0.017 0.000 0.839 245 Q CB -0.615 28.121 28.738 -0.003 0.000 0.904 245 Q HN 0.421 nan 8.270 nan 0.000 0.427 246 V N 0.967 120.917 119.914 0.060 0.000 2.380 246 V HA -0.267 3.854 4.120 0.002 0.000 0.251 246 V C 2.258 178.401 176.094 0.081 0.000 1.063 246 V CA 1.766 64.103 62.300 0.060 0.000 1.055 246 V CB -0.762 31.095 31.823 0.057 0.000 0.657 246 V HN 0.204 nan 8.190 nan 0.000 0.455 247 F N 1.454 121.361 119.950 -0.072 0.000 2.075 247 F HA -0.192 4.337 4.527 0.003 0.000 0.297 247 F C 2.883 178.662 175.800 -0.035 0.000 1.113 247 F CA 1.824 59.787 58.000 -0.061 0.000 1.218 247 F CB -0.963 37.995 39.000 -0.071 0.000 0.984 247 F HN 0.272 nan 8.300 nan 0.000 0.472 248 S N -0.622 115.173 115.700 0.159 0.000 2.368 248 S HA -0.234 4.237 4.470 0.002 0.000 0.225 248 S C 1.970 176.594 174.600 0.041 0.000 1.030 248 S CA 1.502 59.752 58.200 0.083 0.000 0.999 248 S CB -0.586 62.651 63.200 0.060 0.000 0.844 248 S HN 0.350 nan 8.310 nan 0.000 0.459 249 E N 1.215 121.432 120.200 0.029 0.000 2.072 249 E HA 0.059 4.410 4.350 0.002 0.000 0.190 249 E C 1.966 178.561 176.600 -0.008 0.000 0.982 249 E CA 0.965 57.370 56.400 0.008 0.000 0.803 249 E CB 0.076 29.779 29.700 0.005 0.000 0.755 249 E HN 0.361 nan 8.360 nan 0.000 0.453 250 R N -0.746 119.734 120.500 -0.034 0.000 2.437 250 R HA 0.358 4.699 4.340 0.002 0.000 0.257 250 R C 1.595 177.842 176.300 -0.088 0.000 0.927 250 R CA 0.632 56.700 56.100 -0.054 0.000 1.078 250 R CB 0.178 30.438 30.300 -0.066 0.000 1.161 250 R HN 0.127 nan 8.270 nan 0.000 0.529 251 A N 1.277 124.027 122.820 -0.117 0.000 2.084 251 A HA -0.224 4.098 4.320 0.002 0.000 0.221 251 A C 2.378 179.934 177.584 -0.046 0.000 1.161 251 A CA 1.786 53.736 52.037 -0.146 0.000 0.653 251 A CB -0.808 18.136 19.000 -0.094 0.000 0.802 251 A HN 0.566 nan 8.150 nan 0.000 0.457 252 C N -0.998 118.297 119.300 -0.009 0.000 2.457 252 C HA 0.067 4.528 4.460 0.002 0.000 0.278 252 C C 1.594 176.595 174.990 0.018 0.000 1.309 252 C CA 1.075 60.106 59.018 0.022 0.000 1.735 252 C CB -1.093 26.659 27.740 0.021 0.000 1.992 252 C HN 0.768 nan 8.230 nan 0.000 0.493 253 D N -1.460 118.950 120.400 0.016 0.000 2.527 253 D HA 0.317 4.958 4.640 0.002 0.000 0.224 253 D C 0.029 176.399 176.300 0.116 0.000 1.217 253 D CA -0.136 53.879 54.000 0.025 0.000 0.819 253 D CB -0.176 40.627 40.800 0.005 0.000 1.061 253 D HN 0.534 nan 8.370 nan 0.000 0.515 254 M N 1.958 121.635 119.600 0.127 0.000 2.326 254 M HA 0.305 4.787 4.480 0.002 0.000 0.306 254 M C -1.308 175.047 176.300 0.091 0.000 1.054 254 M CA -0.849 54.545 55.300 0.156 0.000 0.922 254 M CB 1.732 34.328 32.600 -0.007 0.000 1.632 254 M HN 0.099 nan 8.290 nan 0.000 0.436 255 H N 3.576 122.526 119.070 -0.199 0.000 2.582 255 H HA 0.246 4.803 4.556 0.002 0.000 0.345 255 H C 0.772 175.864 175.328 -0.392 0.000 1.104 255 H CA -0.691 55.043 56.048 -0.524 0.000 1.390 255 H CB 0.323 29.469 29.762 -1.027 0.000 1.461 255 H HN 0.596 nan 8.280 nan 0.000 0.551 256 V N 2.894 122.532 119.914 -0.459 0.000 2.311 256 V HA -0.424 3.697 4.120 0.002 0.000 0.259 256 V C 2.747 178.553 176.094 -0.480 0.000 1.086 256 V CA 3.124 65.168 62.300 -0.427 0.000 1.078 256 V CB -1.443 30.267 31.823 -0.188 0.000 0.668 256 V HN 0.947 nan 8.190 nan 0.000 0.452 257 A N -0.981 121.490 122.820 -0.581 0.000 1.933 257 A HA -0.243 4.078 4.320 0.002 0.000 0.218 257 A C 2.061 179.220 177.584 -0.708 0.000 1.175 257 A CA 2.007 53.700 52.037 -0.574 0.000 0.628 257 A CB -0.482 18.324 19.000 -0.322 0.000 0.814 257 A HN 0.569 nan 8.150 nan 0.000 0.444 258 D N -0.872 118.972 120.400 -0.928 0.000 2.249 258 D HA 0.018 4.660 4.640 0.002 0.000 0.205 258 D C 2.042 178.129 176.300 -0.355 0.000 0.962 258 D CA 0.750 54.441 54.000 -0.514 0.000 0.860 258 D CB -0.153 40.447 40.800 -0.334 0.000 0.955 258 D HN 0.458 nan 8.370 nan 0.000 0.505 259 M N 0.004 119.358 119.600 -0.409 0.000 2.175 259 M HA -0.069 4.412 4.480 0.002 0.000 0.264 259 M C 2.158 178.342 176.300 -0.193 0.000 1.063 259 M CA 0.859 55.982 55.300 -0.295 0.000 1.119 259 M CB -0.106 32.207 32.600 -0.478 0.000 1.377 259 M HN -0.005 nan 8.290 nan 0.000 0.415 260 L N -0.503 120.553 121.223 -0.278 0.000 2.201 260 L HA -0.148 4.193 4.340 0.002 0.000 0.212 260 L C 2.347 179.111 176.870 -0.177 0.000 1.105 260 L CA 0.611 55.315 54.840 -0.226 0.000 0.775 260 L CB -0.617 41.135 42.059 -0.511 0.000 0.913 260 L HN 0.130 nan 8.230 nan 0.000 0.440 261 V N -0.603 119.174 119.914 -0.228 0.000 2.515 261 V HA -0.219 3.902 4.120 0.002 0.000 0.250 261 V C 2.600 178.684 176.094 -0.017 0.000 1.058 261 V CA 1.381 63.644 62.300 -0.062 0.000 1.064 261 V CB -0.484 31.311 31.823 -0.047 0.000 0.675 261 V HN 0.347 nan 8.190 nan 0.000 0.461 262 K N 0.163 120.535 120.400 -0.047 0.000 2.001 262 K HA -0.068 4.254 4.320 0.002 0.000 0.208 262 K C 2.190 178.798 176.600 0.012 0.000 1.048 262 K CA 1.115 57.391 56.287 -0.018 0.000 0.932 262 K CB -0.665 31.813 32.500 -0.038 0.000 0.715 262 K HN 0.349 nan 8.250 nan 0.000 0.437 263 V N 2.390 122.314 119.914 0.018 0.000 2.324 263 V HA -0.310 3.811 4.120 0.002 0.000 0.250 263 V C 1.964 178.121 176.094 0.105 0.000 1.060 263 V CA 1.941 64.272 62.300 0.051 0.000 1.042 263 V CB -0.625 31.222 31.823 0.039 0.000 0.650 263 V HN 0.335 nan 8.190 nan 0.000 0.450 264 N N 0.430 119.198 118.700 0.113 0.000 2.043 264 N HA -0.151 4.590 4.740 0.002 0.000 0.193 264 N C 1.895 177.466 175.510 0.101 0.000 1.037 264 N CA 1.834 54.966 53.050 0.137 0.000 0.851 264 N CB -0.738 37.831 38.487 0.137 0.000 1.027 264 N HN 0.472 nan 8.380 nan 0.000 0.422 265 A N 0.958 123.818 122.820 0.068 0.000 1.917 265 A HA -0.141 4.181 4.320 0.002 0.000 0.219 265 A C 2.310 179.919 177.584 0.042 0.000 1.182 265 A CA 1.215 53.281 52.037 0.048 0.000 0.633 265 A CB -0.868 18.149 19.000 0.029 0.000 0.819 265 A HN 0.254 nan 8.150 nan 0.000 0.448 266 L N -0.511 120.736 121.223 0.039 0.000 1.976 266 L HA -0.171 4.171 4.340 0.002 0.000 0.209 266 L C 2.480 179.374 176.870 0.040 0.000 1.071 266 L CA 1.006 55.858 54.840 0.020 0.000 0.746 266 L CB -0.598 41.467 42.059 0.010 0.000 0.890 266 L HN 0.306 nan 8.230 nan 0.000 0.432 267 I N 0.428 121.063 120.570 0.107 0.000 2.335 267 I HA -0.319 3.852 4.170 0.002 0.000 0.251 267 I C 2.556 178.779 176.117 0.176 0.000 1.129 267 I CA 1.521 62.938 61.300 0.195 0.000 1.402 267 I CB -1.042 37.125 38.000 0.279 0.000 1.069 267 I HN 0.400 nan 8.210 nan 0.000 0.424 268 K N 0.897 121.370 120.400 0.121 0.000 2.097 268 K HA -0.199 4.123 4.320 0.002 0.000 0.205 268 K C 1.436 178.078 176.600 0.070 0.000 1.050 268 K CA 1.656 58.002 56.287 0.098 0.000 0.938 268 K CB 0.086 32.630 32.500 0.073 0.000 0.718 268 K HN 0.208 nan 8.250 nan 0.000 0.442 269 D N 0.335 120.756 120.400 0.035 0.000 2.234 269 D HA -0.070 4.571 4.640 0.002 0.000 0.205 269 D C 0.644 176.923 176.300 -0.035 0.000 0.962 269 D CA 0.464 54.465 54.000 0.001 0.000 0.855 269 D CB -0.102 40.687 40.800 -0.017 0.000 0.951 269 D HN 0.142 nan 8.370 nan 0.000 0.500 270 R N 1.313 121.765 120.500 -0.080 0.000 2.570 270 R HA 0.070 4.411 4.340 0.002 0.000 0.277 270 R C 0.056 176.269 176.300 -0.145 0.000 1.039 270 R CA 0.388 56.333 56.100 -0.258 0.000 1.065 270 R CB 0.506 30.451 30.300 -0.592 0.000 0.964 270 R HN -0.047 nan 8.270 nan 0.000 0.428 271 E N 1.668 121.770 120.200 -0.163 0.000 2.227 271 E HA 0.331 4.682 4.350 0.002 0.000 0.268 271 E C -0.806 175.860 176.600 0.110 0.000 0.907 271 E CA -1.046 55.377 56.400 0.040 0.000 0.786 271 E CB 1.667 31.368 29.700 0.003 0.000 1.191 271 E HN 0.816 nan 8.360 nan 0.000 0.411 272 G N 1.816 110.833 108.800 0.362 0.000 2.380 272 G HA2 0.141 4.102 3.960 0.002 0.000 0.262 272 G HA3 0.141 4.102 3.960 0.002 0.000 0.262 272 G C -1.348 173.713 174.900 0.269 0.000 1.243 272 G CA 0.088 45.479 45.100 0.485 0.000 0.865 272 G HN 0.407 nan 8.290 nan 0.000 0.513 273 Y N 2.139 122.556 120.300 0.195 0.000 2.464 273 Y HA 0.545 5.097 4.550 0.002 0.000 0.326 273 Y C -0.083 175.997 175.900 0.301 0.000 0.969 273 Y CA -1.077 57.138 58.100 0.191 0.000 1.270 273 Y CB 1.278 39.805 38.460 0.113 0.000 1.103 273 Y HN 0.751 nan 8.280 nan 0.000 0.491 274 A N 8.507 131.388 122.820 0.101 0.000 2.771 274 A HA 0.391 4.712 4.320 0.002 0.000 0.301 274 A C -3.149 174.365 177.584 -0.115 0.000 1.194 274 A CA -1.174 50.837 52.037 -0.043 0.000 0.837 274 A CB 0.420 19.471 19.000 0.084 0.000 1.438 274 A HN 0.440 nan 8.150 nan 0.000 0.436 275 P HA 0.322 nan 4.420 nan 0.000 0.270 275 P C 0.963 178.060 177.300 -0.339 0.000 1.223 275 P CA 1.723 64.396 63.100 -0.712 0.000 0.785 275 P CB 0.861 32.169 31.700 -0.654 0.000 0.923 276 G N 0.125 108.754 108.800 -0.286 0.000 2.160 276 G HA2 -0.168 3.793 3.960 0.002 0.000 0.251 276 G HA3 -0.168 3.793 3.960 0.002 0.000 0.251 276 G C 0.104 174.948 174.900 -0.093 0.000 1.008 276 G CA 0.581 45.592 45.100 -0.148 0.000 0.724 276 G HN 0.781 nan 8.290 nan 0.000 0.514 277 T N -1.696 112.823 114.554 -0.058 0.000 2.669 277 T HA 0.599 4.950 4.350 0.002 0.000 0.283 277 T C 0.557 175.329 174.700 0.119 0.000 1.019 277 T CA -0.370 61.734 62.100 0.008 0.000 1.039 277 T CB 1.529 70.374 68.868 -0.039 0.000 1.374 277 T HN 0.026 nan 8.240 nan 0.000 0.523 278 E N -0.626 119.713 120.200 0.233 0.000 2.526 278 E HA 0.214 4.565 4.350 0.002 0.000 0.208 278 E C 0.313 177.118 176.600 0.341 0.000 0.997 278 E CA 0.056 56.607 56.400 0.252 0.000 0.961 278 E CB 0.147 29.965 29.700 0.197 0.000 1.030 278 E HN 0.365 nan 8.360 nan 0.000 0.483 279 F N 0.136 120.121 119.950 0.058 0.000 2.664 279 F HA 0.090 4.618 4.527 0.002 0.000 0.296 279 F C 1.114 176.981 175.800 0.111 0.000 1.125 279 F CA 0.032 58.067 58.000 0.058 0.000 1.444 279 F CB -0.331 38.694 39.000 0.041 0.000 1.114 279 F HN 0.027 nan 8.300 nan 0.000 0.576 280 H N 1.104 120.298 119.070 0.206 0.000 2.929 280 H HA 0.219 4.777 4.556 0.003 0.000 0.317 280 H C 0.913 176.316 175.328 0.125 0.000 1.031 280 H CA 0.086 56.208 56.048 0.122 0.000 1.466 280 H CB 0.211 29.995 29.762 0.038 0.000 1.482 280 H HN 0.136 nan 8.280 nan 0.000 0.561 281 R N 1.826 122.194 120.500 -0.219 0.000 3.532 281 R HA -0.189 4.153 4.340 0.002 0.000 0.284 281 R C -0.598 175.714 176.300 0.021 0.000 1.140 281 R CA 0.682 56.710 56.100 -0.119 0.000 0.768 281 R CB -2.097 28.126 30.300 -0.128 0.000 1.252 281 R HN 0.718 nan 8.270 nan 0.000 0.454 282 C N -1.409 117.940 119.300 0.081 0.000 2.354 282 C HA 0.831 5.292 4.460 0.002 0.000 0.381 282 C C 0.245 175.311 174.990 0.127 0.000 1.240 282 C CA -1.145 57.907 59.018 0.058 0.000 2.089 282 C CB 1.911 29.640 27.740 -0.019 0.000 2.234 282 C HN 0.227 nan 8.230 nan 0.000 0.544 283 K N 0.398 120.839 120.400 0.068 0.000 2.346 283 K HA 0.744 5.065 4.320 0.002 0.000 0.238 283 K C -1.052 175.574 176.600 0.044 0.000 1.039 283 K CA -0.223 56.137 56.287 0.123 0.000 0.861 283 K CB 1.709 34.256 32.500 0.078 0.000 1.278 283 K HN 0.985 nan 8.250 nan 0.000 0.460 284 E N 0.500 120.766 120.200 0.109 0.000 2.388 284 E HA 0.419 4.770 4.350 0.002 0.000 0.280 284 E C -1.812 174.848 176.600 0.100 0.000 1.019 284 E CA -0.603 55.812 56.400 0.024 0.000 0.806 284 E CB 1.612 31.246 29.700 -0.110 0.000 1.246 284 E HN 0.295 nan 8.360 nan 0.000 0.443 285 M N 3.005 122.636 119.600 0.051 0.000 2.224 285 M HA 0.369 4.850 4.480 0.002 0.000 0.281 285 M C -1.357 174.977 176.300 0.057 0.000 1.025 285 M CA -0.396 54.947 55.300 0.072 0.000 0.954 285 M CB 1.815 34.442 32.600 0.044 0.000 1.639 285 M HN 0.514 nan 8.290 nan 0.000 0.461 286 S N 2.942 118.708 115.700 0.109 0.000 2.645 286 S HA 0.833 5.304 4.470 0.002 0.000 0.266 286 S C -0.288 174.381 174.600 0.115 0.000 1.258 286 S CA -0.533 57.726 58.200 0.097 0.000 0.990 286 S CB 1.502 64.849 63.200 0.245 0.000 0.967 286 S HN 0.833 nan 8.310 nan 0.000 0.556 287 E N -0.650 119.633 120.200 0.138 0.000 2.445 287 E HA 0.557 4.908 4.350 0.002 0.000 0.279 287 E C -2.169 174.632 176.600 0.334 0.000 1.018 287 E CA -0.959 55.544 56.400 0.172 0.000 0.816 287 E CB 1.870 31.588 29.700 0.030 0.000 1.356 287 E HN 0.842 nan 8.360 nan 0.000 0.462 288 Y N -1.077 119.309 120.300 0.143 0.000 2.474 288 Y HA 0.649 5.200 4.550 0.001 0.000 0.326 288 Y C -1.839 174.140 175.900 0.131 0.000 1.160 288 Y CA -1.133 57.075 58.100 0.180 0.000 1.056 288 Y CB 0.681 39.221 38.460 0.135 0.000 1.330 288 Y HN 0.534 nan 8.280 nan 0.000 0.447 289 C N 3.227 122.543 119.300 0.027 0.000 2.498 289 C HA 0.930 5.391 4.460 0.002 0.000 0.316 289 C C -0.320 174.677 174.990 0.012 0.000 1.209 289 C CA -0.343 58.602 59.018 -0.123 0.000 1.518 289 C CB 1.045 28.776 27.740 -0.015 0.000 2.147 289 C HN 0.989 nan 8.230 nan 0.000 0.483 290 S N 0.320 115.998 115.700 -0.036 0.000 2.569 290 S HA 0.792 5.263 4.470 0.002 0.000 0.280 290 S C -0.173 174.438 174.600 0.018 0.000 1.111 290 S CA -0.217 58.016 58.200 0.054 0.000 0.887 290 S CB 1.742 65.029 63.200 0.145 0.000 1.095 290 S HN 0.932 nan 8.310 nan 0.000 0.476 291 T N -0.263 114.309 114.554 0.029 0.000 3.288 291 T HA 0.373 4.724 4.350 0.002 0.000 0.293 291 T C 0.259 174.972 174.700 0.022 0.000 1.008 291 T CA -0.418 61.692 62.100 0.017 0.000 0.929 291 T CB -0.659 68.219 68.868 0.017 0.000 1.152 291 T HN 0.565 nan 8.240 nan 0.000 0.517 292 L N 0.610 121.851 121.223 0.030 0.000 2.473 292 L HA 0.282 4.623 4.340 0.002 0.000 0.268 292 L C 0.879 177.757 176.870 0.013 0.000 1.215 292 L CA -0.615 54.240 54.840 0.025 0.000 0.823 292 L CB 0.439 42.515 42.059 0.028 0.000 1.099 292 L HN 0.399 nan 8.230 nan 0.000 0.483 293 C N 1.010 120.318 119.300 0.014 0.000 3.385 293 C HA 0.365 4.826 4.460 0.002 0.000 0.288 293 C C 0.544 175.543 174.990 0.015 0.000 1.429 293 C CA -0.381 58.644 59.018 0.011 0.000 1.778 293 C CB -0.642 27.110 27.740 0.020 0.000 2.503 293 C HN 0.771 nan 8.230 nan 0.000 0.646 294 R N -0.602 119.906 120.500 0.013 0.000 2.664 294 R HA 0.293 4.634 4.340 0.002 0.000 0.266 294 R C -1.392 174.925 176.300 0.029 0.000 1.046 294 R CA -0.722 55.408 56.100 0.051 0.000 0.885 294 R CB 0.634 30.991 30.300 0.096 0.000 1.254 294 R HN 0.305 nan 8.270 nan 0.000 0.465 295 H N 1.108 120.144 119.070 -0.057 0.000 3.038 295 H HA 0.037 4.594 4.556 0.001 0.000 0.338 295 H C -0.235 174.973 175.328 -0.200 0.000 1.041 295 H CA 0.241 56.173 56.048 -0.193 0.000 1.394 295 H CB 0.406 29.886 29.762 -0.470 0.000 1.357 295 H HN 0.174 nan 8.280 nan 0.000 0.600 296 L N 4.559 125.700 121.223 -0.138 0.000 2.387 296 L HA 0.280 4.621 4.340 0.002 0.000 0.259 296 L C -1.652 175.035 176.870 -0.305 0.000 1.050 296 L CA -0.527 54.222 54.840 -0.151 0.000 0.922 296 L CB -0.485 41.526 42.059 -0.080 0.000 1.280 296 L HN 0.434 nan 8.230 nan 0.000 0.449 297 Y N 4.058 124.206 120.300 -0.254 0.000 2.313 297 Y HA 0.317 4.867 4.550 0.001 0.000 0.332 297 Y C 1.068 176.621 175.900 -0.579 0.000 1.071 297 Y CA -0.497 57.265 58.100 -0.563 0.000 1.169 297 Y CB 1.443 39.192 38.460 -1.185 0.000 1.192 297 Y HN 0.460 nan 8.280 nan 0.000 0.487 298 L N 3.397 124.487 121.223 -0.222 0.000 2.599 298 L HA 0.040 4.381 4.340 0.002 0.000 0.230 298 L C -0.091 176.797 176.870 0.031 0.000 1.141 298 L CA -0.052 54.742 54.840 -0.077 0.000 0.877 298 L CB -0.377 41.668 42.059 -0.023 0.000 1.009 298 L HN 0.633 nan 8.230 nan 0.000 0.447 299 F N 0.937 120.946 119.950 0.099 0.000 2.522 299 F HA -0.184 4.343 4.527 0.001 0.000 0.174 299 F C -1.301 174.542 175.800 0.072 0.000 1.063 299 F CA -0.930 57.102 58.000 0.052 0.000 0.813 299 F CB -1.925 37.107 39.000 0.054 0.000 0.657 299 F HN 0.186 nan 8.300 nan 0.000 0.835 300 P HA 0.137 nan 4.420 nan 0.000 0.265 300 P C 1.051 178.443 177.300 0.154 0.000 1.193 300 P CA 1.021 64.208 63.100 0.145 0.000 0.765 300 P CB 0.966 32.723 31.700 0.096 0.000 0.823 301 G N 1.439 110.315 108.800 0.125 0.000 2.244 301 G HA2 -0.279 3.683 3.960 0.002 0.000 0.274 301 G HA3 -0.279 3.683 3.960 0.002 0.000 0.274 301 G C 0.124 175.099 174.900 0.125 0.000 1.002 301 G CA 1.011 46.173 45.100 0.103 0.000 0.740 301 G HN 1.001 nan 8.290 nan 0.000 0.516 302 H N 0.665 119.761 119.070 0.044 0.000 2.547 302 H HA 0.619 5.177 4.556 0.003 0.000 0.342 302 H C -1.794 173.526 175.328 -0.014 0.000 1.048 302 H CA -1.565 54.483 56.048 0.000 0.000 1.204 302 H CB 1.832 31.576 29.762 -0.029 0.000 1.493 302 H HN 0.153 nan 8.280 nan 0.000 0.511 303 P HA 0.183 nan 4.420 nan 0.000 0.278 303 P C -2.335 174.872 177.300 -0.156 0.000 1.238 303 P CA -1.498 61.318 63.100 -0.473 0.000 0.794 303 P CB 1.559 32.999 31.700 -0.434 0.000 0.955 304 P HA 0.042 nan 4.420 nan 0.000 0.226 304 P C -0.228 177.050 177.300 -0.036 0.000 1.161 304 P CA 0.938 64.019 63.100 -0.032 0.000 0.804 304 P CB 0.275 31.971 31.700 -0.007 0.000 0.829 305 T N 0.000 114.522 114.554 -0.054 0.000 3.816 305 T HA 0.000 4.351 4.350 0.002 0.000 0.228 305 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 305 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 305 T HN 0.000 nan 8.240 nan 0.000 0.658