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 1yig_1_A DATA FIRST_RESID 190 DATA SEQUENCE DDEAAELXQQ VNVLKLTVED LEKERDFYFG KLRNIELICQ ENEGENDPVL DATA SEQUENCE QRIXDILYAT DEGFVI 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 190 D HA 0.000 nan 4.640 nan 0.000 0.175 190 D C 0.000 176.299 176.300 -0.001 0.000 2.045 190 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 190 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 191 D N 1.038 121.437 120.400 -0.001 0.000 2.271 191 D HA -0.058 4.580 4.640 -0.003 0.000 0.206 191 D C 1.535 177.835 176.300 -0.001 0.000 0.967 191 D CA 0.981 54.980 54.000 -0.001 0.000 0.867 191 D CB 0.250 41.050 40.800 -0.001 0.000 0.960 191 D HN 0.188 nan 8.370 nan 0.000 0.509 192 E N 2.060 122.259 120.200 -0.001 0.000 2.007 192 E HA -0.116 4.232 4.350 -0.003 0.000 0.194 192 E C 2.174 178.774 176.600 -0.001 0.000 0.999 192 E CA 2.122 58.522 56.400 -0.001 0.000 0.811 192 E CB -0.664 29.035 29.700 -0.001 0.000 0.762 192 E HN 0.197 nan 8.360 nan 0.000 0.450 193 A N 0.775 123.595 122.820 -0.001 0.000 1.948 193 A HA -0.142 4.176 4.320 -0.003 0.000 0.220 193 A C 2.438 180.021 177.584 -0.001 0.000 1.177 193 A CA 2.473 54.509 52.037 -0.001 0.000 0.636 193 A CB -1.119 17.881 19.000 -0.001 0.000 0.815 193 A HN 0.434 nan 8.150 nan 0.000 0.449 194 A N -0.561 122.258 122.820 -0.001 0.000 1.930 194 A HA -0.114 4.204 4.320 -0.003 0.000 0.217 194 A C 1.931 179.514 177.584 -0.001 0.000 1.175 194 A CA 1.500 53.536 52.037 -0.001 0.000 0.627 194 A CB -0.426 18.573 19.000 -0.001 0.000 0.815 194 A HN 0.635 nan 8.150 nan 0.000 0.443 195 E N -0.214 119.985 120.200 -0.001 0.000 2.072 195 E HA -0.040 4.307 4.350 -0.003 0.000 0.191 195 E C 0.459 177.058 176.600 -0.001 0.000 0.985 195 E CA 0.237 56.636 56.400 -0.001 0.000 0.801 195 E CB -0.227 29.472 29.700 -0.001 0.000 0.750 195 E HN 0.573 nan 8.360 nan 0.000 0.452 199 Q N 0.219 120.017 119.800 -0.002 0.000 2.124 199 Q HA -0.049 4.289 4.340 -0.003 0.000 0.202 199 Q C 1.411 177.410 176.000 -0.002 0.000 0.977 199 Q CA 1.994 57.796 55.803 -0.002 0.000 0.850 199 Q CB 0.112 28.849 28.738 -0.001 0.000 0.901 199 Q HN 0.317 nan 8.270 nan 0.000 0.429 200 V N 1.632 121.545 119.914 -0.002 0.000 2.343 200 V HA -0.254 3.864 4.120 -0.003 0.000 0.247 200 V C 1.870 177.962 176.094 -0.003 0.000 1.051 200 V CA 1.876 64.174 62.300 -0.003 0.000 1.036 200 V CB -0.614 31.207 31.823 -0.003 0.000 0.654 200 V HN 0.455 nan 8.190 nan 0.000 0.451 201 N N 0.117 118.815 118.700 -0.004 0.000 2.166 201 N HA -0.113 4.625 4.740 -0.003 0.000 0.186 201 N C 1.728 177.235 175.510 -0.004 0.000 1.019 201 N CA 1.286 54.333 53.050 -0.004 0.000 0.856 201 N CB -0.442 38.043 38.487 -0.004 0.000 0.993 201 N HN 0.360 nan 8.380 nan 0.000 0.426 202 V N 1.446 121.357 119.914 -0.004 0.000 2.379 202 V HA -0.111 4.007 4.120 -0.003 0.000 0.245 202 V C 2.374 178.466 176.094 -0.003 0.000 1.044 202 V CA 1.018 63.316 62.300 -0.003 0.000 1.036 202 V CB -0.465 31.356 31.823 -0.002 0.000 0.664 202 V HN 0.200 nan 8.190 nan 0.000 0.453 203 L N -0.478 120.743 121.223 -0.003 0.000 2.046 203 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 203 L C 2.594 179.461 176.870 -0.004 0.000 1.077 203 L CA 1.653 56.492 54.840 -0.002 0.000 0.747 203 L CB -0.561 41.497 42.059 -0.002 0.000 0.896 203 L HN 0.271 nan 8.230 nan 0.000 0.432 204 K N -0.462 119.935 120.400 -0.005 0.000 2.097 204 K HA -0.177 4.141 4.320 -0.003 0.000 0.206 204 K C 2.019 178.615 176.600 -0.008 0.000 1.049 204 K CA 0.914 57.197 56.287 -0.006 0.000 0.933 204 K CB -0.097 32.399 32.500 -0.006 0.000 0.717 204 K HN 0.149 nan 8.250 nan 0.000 0.442 205 L N 1.157 122.376 121.223 -0.007 0.000 2.072 205 L HA -0.122 4.216 4.340 -0.003 0.000 0.205 205 L C 1.971 178.836 176.870 -0.009 0.000 1.079 205 L CA 1.881 56.715 54.840 -0.009 0.000 0.752 205 L CB -1.119 40.935 42.059 -0.009 0.000 0.906 205 L HN 0.186 nan 8.230 nan 0.000 0.436 206 T N -0.516 114.035 114.554 -0.006 0.000 2.746 206 T HA -0.149 4.199 4.350 -0.003 0.000 0.267 206 T C 2.111 176.809 174.700 -0.004 0.000 1.039 206 T CA 1.438 63.536 62.100 -0.004 0.000 1.142 206 T CB -0.253 68.615 68.868 -0.000 0.000 0.866 206 T HN 0.127 nan 8.240 nan 0.000 0.444 207 V N 1.582 121.493 119.914 -0.005 0.000 2.332 207 V HA -0.208 3.910 4.120 -0.003 0.000 0.248 207 V C 2.480 178.568 176.094 -0.010 0.000 1.055 207 V CA 1.787 64.084 62.300 -0.006 0.000 1.038 207 V CB -0.605 31.214 31.823 -0.007 0.000 0.651 207 V HN 0.575 nan 8.190 nan 0.000 0.450 208 E N -0.313 119.879 120.200 -0.012 0.000 2.077 208 E HA -0.225 4.123 4.350 -0.003 0.000 0.193 208 E C 1.974 178.561 176.600 -0.022 0.000 0.989 208 E CA 1.433 57.822 56.400 -0.017 0.000 0.800 208 E CB -0.192 29.498 29.700 -0.018 0.000 0.746 208 E HN 0.631 nan 8.360 nan 0.000 0.452 209 D N 0.710 121.097 120.400 -0.022 0.000 2.117 209 D HA -0.105 4.533 4.640 -0.003 0.000 0.198 209 D C 2.151 178.436 176.300 -0.025 0.000 0.982 209 D CA 0.773 54.755 54.000 -0.030 0.000 0.828 209 D CB -0.071 40.714 40.800 -0.024 0.000 0.967 209 D HN 0.162 nan 8.370 nan 0.000 0.464 210 L N 0.890 122.107 121.223 -0.009 0.000 2.046 210 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 210 L C 2.545 179.416 176.870 0.001 0.000 1.077 210 L CA 1.032 55.875 54.840 0.005 0.000 0.747 210 L CB -0.363 41.704 42.059 0.013 0.000 0.896 210 L HN 0.037 nan 8.230 nan 0.000 0.432 211 E N 0.726 120.921 120.200 -0.008 0.000 2.110 211 E HA -0.247 4.101 4.350 -0.003 0.000 0.193 211 E C 2.095 178.689 176.600 -0.010 0.000 0.988 211 E CA 1.273 57.666 56.400 -0.011 0.000 0.804 211 E CB 0.148 29.839 29.700 -0.016 0.000 0.745 211 E HN 0.412 nan 8.360 nan 0.000 0.458 212 K N 0.198 120.583 120.400 -0.025 0.000 2.097 212 K HA -0.125 4.193 4.320 -0.003 0.000 0.205 212 K C 2.165 178.735 176.600 -0.050 0.000 1.050 212 K CA 1.498 57.762 56.287 -0.038 0.000 0.938 212 K CB -0.022 32.435 32.500 -0.072 0.000 0.718 212 K HN 0.203 nan 8.250 nan 0.000 0.442 213 E N 0.540 120.695 120.200 -0.075 0.000 2.072 213 E HA -0.159 4.189 4.350 -0.003 0.000 0.191 213 E C 2.169 178.704 176.600 -0.107 0.000 0.985 213 E CA 0.710 57.018 56.400 -0.153 0.000 0.801 213 E CB 0.001 29.651 29.700 -0.084 0.000 0.750 213 E HN 0.183 nan 8.360 nan 0.000 0.452 214 R N 1.044 121.560 120.500 0.027 0.000 2.083 214 R HA -0.182 4.156 4.340 -0.003 0.000 0.237 214 R C 1.449 177.825 176.300 0.127 0.000 1.137 214 R CA 1.930 58.094 56.100 0.106 0.000 0.951 214 R CB -0.065 30.270 30.300 0.058 0.000 0.851 214 R HN 0.110 nan 8.270 nan 0.000 0.434 215 D N -0.113 120.338 120.400 0.085 0.000 2.178 215 D HA -0.165 4.473 4.640 -0.003 0.000 0.202 215 D C 1.573 177.988 176.300 0.191 0.000 0.974 215 D CA 0.814 54.893 54.000 0.133 0.000 0.841 215 D CB -0.346 40.503 40.800 0.082 0.000 0.953 215 D HN 0.200 nan 8.370 nan 0.000 0.478 216 F N 0.838 120.751 119.950 -0.062 0.000 2.102 216 F HA -0.217 4.308 4.527 -0.003 0.000 0.298 216 F C 2.084 177.877 175.800 -0.011 0.000 1.105 216 F CA 1.423 59.356 58.000 -0.112 0.000 1.239 216 F CB -0.717 38.102 39.000 -0.301 0.000 0.991 216 F HN -0.002 nan 8.300 nan 0.000 0.474 217 Y N -1.983 118.330 120.300 0.023 0.000 2.263 217 Y HA -0.222 4.327 4.550 -0.003 0.000 0.292 217 Y C 2.401 178.293 175.900 -0.014 0.000 1.130 217 Y CA 0.839 58.884 58.100 -0.092 0.000 1.179 217 Y CB -0.618 37.862 38.460 0.033 0.000 0.998 217 Y HN 0.144 nan 8.280 nan 0.000 0.532 218 F N 0.673 120.681 119.950 0.096 0.000 2.171 218 F HA -0.086 4.440 4.527 -0.002 0.000 0.300 218 F C 2.281 178.086 175.800 0.008 0.000 1.090 218 F CA 1.473 59.503 58.000 0.049 0.000 1.293 218 F CB -0.657 38.373 39.000 0.049 0.000 1.013 218 F HN -0.056 nan 8.300 nan 0.000 0.486 219 G N -0.074 108.794 108.800 0.113 0.000 2.432 219 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.219 219 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.219 219 G C 1.762 176.598 174.900 -0.107 0.000 1.135 219 G CA 0.747 45.850 45.100 0.005 0.000 0.767 219 G HN 0.317 nan 8.290 nan 0.000 0.550 220 K N -0.235 120.077 120.400 -0.148 0.000 2.057 220 K HA 0.134 4.452 4.320 -0.003 0.000 0.206 220 K C 2.500 179.011 176.600 -0.149 0.000 1.050 220 K CA 0.561 56.752 56.287 -0.160 0.000 0.935 220 K CB -0.270 32.113 32.500 -0.196 0.000 0.715 220 K HN 0.244 nan 8.250 nan 0.000 0.439 221 L N 0.472 121.588 121.223 -0.178 0.000 2.042 221 L HA -0.212 4.125 4.340 -0.003 0.000 0.210 221 L C 2.519 179.243 176.870 -0.244 0.000 1.076 221 L CA 1.140 55.856 54.840 -0.207 0.000 0.749 221 L CB -0.289 41.617 42.059 -0.255 0.000 0.893 221 L HN 0.055 nan 8.230 nan 0.000 0.432 222 R N 0.160 120.458 120.500 -0.337 0.000 2.092 222 R HA -0.087 4.251 4.340 -0.003 0.000 0.231 222 R C 2.080 178.295 176.300 -0.141 0.000 1.119 222 R CA 1.069 57.007 56.100 -0.271 0.000 0.970 222 R CB -0.485 29.640 30.300 -0.292 0.000 0.864 222 R HN 0.333 nan 8.270 nan 0.000 0.440 223 N N 0.011 118.641 118.700 -0.116 0.000 2.244 223 N HA -0.070 4.668 4.740 -0.003 0.000 0.183 223 N C 1.666 177.137 175.510 -0.065 0.000 1.016 223 N CA 1.124 54.131 53.050 -0.072 0.000 0.866 223 N CB 0.008 38.459 38.487 -0.060 0.000 0.980 223 N HN 0.247 nan 8.380 nan 0.000 0.430 224 I N 1.014 121.537 120.570 -0.078 0.000 2.353 224 I HA -0.150 4.018 4.170 -0.003 0.000 0.248 224 I C 2.387 178.473 176.117 -0.052 0.000 1.119 224 I CA 0.751 62.015 61.300 -0.060 0.000 1.417 224 I CB -0.134 37.827 38.000 -0.065 0.000 1.078 224 I HN 0.150 nan 8.210 nan 0.000 0.421 225 E N 1.100 121.259 120.200 -0.067 0.000 2.110 225 E HA -0.269 4.079 4.350 -0.003 0.000 0.193 225 E C 2.220 178.799 176.600 -0.034 0.000 0.988 225 E CA 1.222 57.593 56.400 -0.049 0.000 0.804 225 E CB 0.040 29.700 29.700 -0.066 0.000 0.745 225 E HN 0.281 nan 8.360 nan 0.000 0.458 226 L N 1.147 122.346 121.223 -0.040 0.000 2.017 226 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 226 L C 2.112 178.971 176.870 -0.019 0.000 1.073 226 L CA 1.511 56.335 54.840 -0.026 0.000 0.745 226 L CB -0.473 41.570 42.059 -0.026 0.000 0.894 226 L HN 0.204 nan 8.230 nan 0.000 0.432 227 I N -1.470 119.086 120.570 -0.022 0.000 2.208 227 I HA -0.391 3.777 4.170 -0.003 0.000 0.245 227 I C 2.541 178.650 176.117 -0.013 0.000 1.097 227 I CA 1.415 62.705 61.300 -0.017 0.000 1.363 227 I CB -0.514 37.474 38.000 -0.019 0.000 1.051 227 I HN 0.358 nan 8.210 nan 0.000 0.413 228 C N -0.137 119.155 119.300 -0.014 0.000 2.432 228 C HA -0.186 4.272 4.460 -0.003 0.000 0.277 228 C C 2.860 177.847 174.990 -0.005 0.000 1.249 228 C CA 0.805 59.818 59.018 -0.009 0.000 1.725 228 C CB -0.936 26.799 27.740 -0.007 0.000 2.028 228 C HN 0.495 nan 8.230 nan 0.000 0.477 229 Q N 0.976 120.773 119.800 -0.006 0.000 2.096 229 Q HA -0.191 4.147 4.340 -0.003 0.000 0.204 229 Q C 1.963 177.961 176.000 -0.003 0.000 0.982 229 Q CA 1.818 57.620 55.803 -0.002 0.000 0.850 229 Q CB -0.246 28.490 28.738 -0.004 0.000 0.901 229 Q HN 0.662 nan 8.270 nan 0.000 0.422 230 E N -0.561 119.636 120.200 -0.005 0.000 2.204 230 E HA -0.080 4.268 4.350 -0.003 0.000 0.194 230 E C 0.514 177.112 176.600 -0.004 0.000 0.989 230 E CA 0.722 57.119 56.400 -0.004 0.000 0.824 230 E CB 0.067 29.764 29.700 -0.005 0.000 0.756 230 E HN 0.367 nan 8.360 nan 0.000 0.477 231 N N 0.986 119.683 118.700 -0.004 0.000 2.321 231 N HA 0.040 4.778 4.740 -0.003 0.000 0.242 231 N C 0.383 175.891 175.510 -0.004 0.000 1.141 231 N CA 0.068 53.115 53.050 -0.004 0.000 0.864 231 N CB 0.603 39.087 38.487 -0.005 0.000 1.100 231 N HN 0.245 nan 8.380 nan 0.000 0.510 232 E N 1.004 121.203 120.200 -0.003 0.000 2.026 232 E HA -0.153 4.195 4.350 -0.003 0.000 0.206 232 E C 1.547 178.145 176.600 -0.003 0.000 1.028 232 E CA 1.207 57.605 56.400 -0.002 0.000 0.845 232 E CB -0.211 29.488 29.700 -0.001 0.000 0.772 232 E HN 0.269 nan 8.360 nan 0.000 0.462 233 G N 0.757 109.556 108.800 -0.003 0.000 3.337 233 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.226 233 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.226 233 G C 0.732 175.630 174.900 -0.004 0.000 1.295 233 G CA 0.019 45.117 45.100 -0.003 0.000 1.427 233 G HN 0.217 nan 8.290 nan 0.000 0.535 234 E N 0.298 120.495 120.200 -0.004 0.000 2.415 234 E HA -0.002 4.346 4.350 -0.003 0.000 0.197 234 E C 0.655 177.252 176.600 -0.005 0.000 1.007 234 E CA -0.010 56.387 56.400 -0.004 0.000 0.890 234 E CB -0.002 29.695 29.700 -0.004 0.000 0.891 234 E HN 0.345 nan 8.360 nan 0.000 0.496 235 N N 2.118 120.815 118.700 -0.005 0.000 2.735 235 N HA -0.191 4.547 4.740 -0.003 0.000 0.248 235 N C -1.240 174.267 175.510 -0.006 0.000 1.083 235 N CA 1.110 54.156 53.050 -0.006 0.000 0.703 235 N CB -1.182 37.302 38.487 -0.006 0.000 1.005 235 N HN 0.230 nan 8.380 nan 0.000 0.550 236 D N 0.232 120.629 120.400 -0.006 0.000 2.347 236 D HA 0.150 4.788 4.640 -0.003 0.000 0.235 236 D C -1.067 175.229 176.300 -0.007 0.000 1.149 236 D CA -2.198 51.799 54.000 -0.006 0.000 0.850 236 D CB 1.087 41.884 40.800 -0.006 0.000 1.061 236 D HN 0.085 nan 8.370 nan 0.000 0.487 237 P HA -0.145 nan 4.420 nan 0.000 0.219 237 P C 1.519 178.814 177.300 -0.008 0.000 1.146 237 P CA 0.486 63.581 63.100 -0.008 0.000 0.808 237 P CB 0.490 32.186 31.700 -0.008 0.000 0.779 238 V N 0.427 120.336 119.914 -0.007 0.000 2.358 238 V HA -0.195 3.922 4.120 -0.003 0.000 0.246 238 V C 2.776 178.866 176.094 -0.007 0.000 1.047 238 V CA 1.446 63.741 62.300 -0.007 0.000 1.035 238 V CB -1.191 30.628 31.823 -0.007 0.000 0.658 238 V HN 0.032 nan 8.190 nan 0.000 0.452 239 L N -0.470 120.749 121.223 -0.007 0.000 2.201 239 L HA -0.134 4.204 4.340 -0.003 0.000 0.212 239 L C 2.684 179.552 176.870 -0.005 0.000 1.105 239 L CA 1.119 55.955 54.840 -0.006 0.000 0.775 239 L CB -0.572 41.483 42.059 -0.006 0.000 0.913 239 L HN 0.342 nan 8.230 nan 0.000 0.440 240 Q N 0.572 120.369 119.800 -0.006 0.000 2.119 240 Q HA -0.147 4.191 4.340 -0.003 0.000 0.201 240 Q C 2.322 178.319 176.000 -0.006 0.000 0.972 240 Q CA 1.388 57.187 55.803 -0.007 0.000 0.847 240 Q CB 0.046 28.778 28.738 -0.011 0.000 0.903 240 Q HN 0.446 nan 8.270 nan 0.000 0.433 241 R N -0.231 120.266 120.500 -0.006 0.000 2.081 241 R HA -0.017 4.321 4.340 -0.003 0.000 0.235 241 R C 1.396 177.695 176.300 -0.001 0.000 1.131 241 R CA 0.524 56.621 56.100 -0.005 0.000 0.960 241 R CB -0.202 30.094 30.300 -0.007 0.000 0.856 241 R HN 0.220 nan 8.270 nan 0.000 0.436 245 I N 1.404 122.003 120.570 0.048 0.000 2.252 245 I HA -0.135 4.033 4.170 -0.003 0.000 0.245 245 I C 2.303 178.450 176.117 0.049 0.000 1.102 245 I CA 1.003 62.325 61.300 0.036 0.000 1.385 245 I CB 0.014 38.019 38.000 0.008 0.000 1.064 245 I HN -0.053 nan 8.210 nan 0.000 0.414 246 L N -0.702 120.554 121.223 0.056 0.000 2.141 246 L HA -0.245 4.093 4.340 -0.003 0.000 0.209 246 L C 2.599 179.532 176.870 0.106 0.000 1.094 246 L CA 1.012 55.882 54.840 0.050 0.000 0.763 246 L CB -0.765 41.311 42.059 0.028 0.000 0.908 246 L HN 0.237 nan 8.230 nan 0.000 0.437 247 Y N 1.361 121.686 120.300 0.042 0.000 2.096 247 Y HA -0.428 4.120 4.550 -0.003 0.000 0.278 247 Y C 2.460 178.442 175.900 0.136 0.000 1.192 247 Y CA 1.621 59.785 58.100 0.108 0.000 1.143 247 Y CB -0.454 38.058 38.460 0.087 0.000 0.963 247 Y HN 0.149 nan 8.280 nan 0.000 0.505 248 A N -1.128 121.632 122.820 -0.099 0.000 2.125 248 A HA -0.142 4.176 4.320 -0.003 0.000 0.219 248 A C 2.058 179.532 177.584 -0.184 0.000 1.156 248 A CA 1.971 53.806 52.037 -0.336 0.000 0.671 248 A CB -1.254 17.630 19.000 -0.192 0.000 0.794 248 A HN 0.627 nan 8.150 nan 0.000 0.459 249 T N -2.869 111.675 114.554 -0.017 0.000 3.122 249 T HA 0.091 4.439 4.350 -0.003 0.000 0.250 249 T C 0.392 175.195 174.700 0.172 0.000 1.067 249 T CA 0.015 62.168 62.100 0.088 0.000 0.966 249 T CB -0.333 68.564 68.868 0.048 0.000 1.002 249 T HN 0.331 nan 8.240 nan 0.000 0.542 250 D N 2.005 122.517 120.400 0.187 0.000 2.472 250 D HA -0.018 4.620 4.640 -0.003 0.000 0.237 250 D C 0.924 177.353 176.300 0.215 0.000 1.141 250 D CA 0.277 54.376 54.000 0.165 0.000 0.875 250 D CB 0.993 41.843 40.800 0.084 0.000 1.192 250 D HN 0.435 nan 8.370 nan 0.000 0.450 251 E N 1.821 122.122 120.200 0.168 0.000 2.153 251 E HA -0.127 4.221 4.350 -0.003 0.000 0.194 251 E C 1.864 178.488 176.600 0.041 0.000 0.988 251 E CA 0.813 57.325 56.400 0.187 0.000 0.811 251 E CB -0.061 29.750 29.700 0.185 0.000 0.746 251 E HN 0.678 nan 8.360 nan 0.000 0.466 252 G N 0.379 109.121 108.800 -0.096 0.000 2.479 252 G HA2 -0.230 3.727 3.960 -0.003 0.000 0.220 252 G HA3 -0.230 3.727 3.960 -0.003 0.000 0.220 252 G C 1.086 175.808 174.900 -0.297 0.000 1.115 252 G CA 0.366 45.320 45.100 -0.242 0.000 0.757 252 G HN 0.194 nan 8.290 nan 0.000 0.560 253 F N -0.352 119.574 119.950 -0.040 0.000 2.743 253 F HA 0.156 4.681 4.527 -0.004 0.000 0.297 253 F C 2.286 178.069 175.800 -0.028 0.000 1.131 253 F CA -0.104 57.866 58.000 -0.049 0.000 1.426 253 F CB 0.482 39.429 39.000 -0.089 0.000 1.116 253 F HN -0.011 nan 8.300 nan 0.000 0.583 254 V N -0.587 119.400 119.914 0.122 0.000 2.492 254 V HA -0.032 4.086 4.120 -0.003 0.000 0.241 254 V C 1.421 177.524 176.094 0.016 0.000 1.041 254 V CA 0.539 62.872 62.300 0.055 0.000 1.057 254 V CB -0.012 31.817 31.823 0.009 0.000 0.711 254 V HN -0.065 nan 8.190 nan 0.000 0.468 255 I N 0.000 120.571 120.570 0.002 0.000 2.984 255 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 255 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 255 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494