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 1nme_1_B DATA FIRST_RESID 186 DATA SEQUENCE KIPVDADFLY AYSTAPGYYS WRNSKDGSWF IQSLCAMLKQ YADKLEFMHI DATA SEQUENCE LTRVNRKVAT EFESFSFDAT FHAKKQIPCI VSMLTKELYF YH 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 186 K HA 0.000 nan 4.320 nan 0.000 0.191 186 K C 0.000 176.609 176.600 0.016 0.000 0.988 186 K CA 0.000 56.295 56.287 0.013 0.000 0.838 186 K CB 0.000 32.508 32.500 0.013 0.000 1.064 187 I N -0.813 119.770 120.570 0.020 0.000 2.797 187 I HA 0.720 4.890 4.170 -0.000 0.000 0.307 187 I C -2.277 173.862 176.117 0.036 0.000 1.033 187 I CA -2.456 58.861 61.300 0.027 0.000 1.071 187 I CB 1.453 39.470 38.000 0.028 0.000 1.255 187 I HN 0.357 nan 8.210 nan 0.000 0.445 188 P HA 0.062 nan 4.420 nan 0.000 0.268 188 P C 0.951 178.295 177.300 0.073 0.000 1.205 188 P CA -0.515 62.615 63.100 0.050 0.000 0.771 188 P CB 0.981 32.712 31.700 0.051 0.000 0.858 189 V N -1.156 118.800 119.914 0.069 0.000 2.759 189 V HA -0.125 3.995 4.120 -0.000 0.000 0.256 189 V C 0.850 177.038 176.094 0.157 0.000 1.080 189 V CA 1.686 64.045 62.300 0.099 0.000 1.101 189 V CB -0.812 31.052 31.823 0.068 0.000 0.698 189 V HN 0.283 nan 8.190 nan 0.000 0.477 190 D N 1.038 121.501 120.400 0.104 0.000 2.339 190 D HA 0.385 5.025 4.640 -0.000 0.000 0.217 190 D C 1.140 177.593 176.300 0.254 0.000 1.050 190 D CA 0.793 54.841 54.000 0.079 0.000 0.856 190 D CB 0.232 41.016 40.800 -0.027 0.000 0.922 190 D HN 0.685 nan 8.370 nan 0.000 0.518 191 A N 0.786 123.736 122.820 0.217 0.000 2.483 191 A HA 0.201 4.521 4.320 -0.000 0.000 0.238 191 A C 0.516 178.241 177.584 0.235 0.000 1.070 191 A CA 0.103 52.253 52.037 0.189 0.000 0.770 191 A CB 0.233 19.295 19.000 0.103 0.000 1.008 191 A HN 0.253 nan 8.150 nan 0.000 0.497 192 D N -1.254 119.235 120.400 0.149 0.000 3.017 192 D HA -0.151 4.489 4.640 -0.000 0.000 0.220 192 D C -0.751 175.516 176.300 -0.056 0.000 1.141 192 D CA 1.278 55.293 54.000 0.025 0.000 0.848 192 D CB -1.820 38.943 40.800 -0.061 0.000 1.102 192 D HN 0.440 nan 8.370 nan 0.000 0.427 193 F N 0.140 120.085 119.950 -0.009 0.000 2.450 193 F HA 0.621 5.147 4.527 -0.000 0.000 0.332 193 F C 0.589 176.361 175.800 -0.047 0.000 1.093 193 F CA -0.946 57.012 58.000 -0.070 0.000 1.003 193 F CB 1.638 40.602 39.000 -0.059 0.000 1.151 193 F HN -0.113 nan 8.300 nan 0.000 0.474 194 L N 3.459 124.706 121.223 0.041 0.000 2.410 194 L HA 0.555 4.895 4.340 -0.000 0.000 0.270 194 L C -1.867 174.951 176.870 -0.087 0.000 0.983 194 L CA -0.506 54.380 54.840 0.077 0.000 0.822 194 L CB 1.302 43.436 42.059 0.125 0.000 1.285 194 L HN 0.462 nan 8.230 nan 0.000 0.409 195 Y N 3.841 124.170 120.300 0.049 0.000 2.328 195 Y HA 0.665 5.215 4.550 -0.000 0.000 0.337 195 Y C 0.311 176.135 175.900 -0.128 0.000 0.966 195 Y CA -0.724 57.294 58.100 -0.138 0.000 1.136 195 Y CB 1.965 40.232 38.460 -0.321 0.000 1.170 195 Y HN 0.633 nan 8.280 nan 0.000 0.470 196 A N 4.611 127.443 122.820 0.020 0.000 2.444 196 A HA 0.516 4.836 4.320 -0.000 0.000 0.332 196 A C -1.342 176.238 177.584 -0.006 0.000 1.430 196 A CA -0.495 51.612 52.037 0.118 0.000 0.975 196 A CB -0.635 18.541 19.000 0.292 0.000 1.147 196 A HN 0.701 nan 8.150 nan 0.000 0.524 197 Y N 1.262 121.533 120.300 -0.048 0.000 2.299 197 Y HA 0.199 4.749 4.550 -0.000 0.000 0.326 197 Y C 1.914 177.356 175.900 -0.763 0.000 1.164 197 Y CA 0.622 58.573 58.100 -0.248 0.000 1.234 197 Y CB 1.399 39.773 38.460 -0.144 0.000 1.219 197 Y HN 0.782 nan 8.280 nan 0.000 0.497 198 S N -0.285 114.941 115.700 -0.791 0.000 2.474 198 S HA -0.032 4.438 4.470 -0.000 0.000 0.235 198 S C 0.679 174.999 174.600 -0.467 0.000 0.997 198 S CA 1.043 58.522 58.200 -1.203 0.000 0.949 198 S CB -0.106 62.791 63.200 -0.505 0.000 0.766 198 S HN 0.700 nan 8.310 nan 0.000 0.517 199 T N -0.024 114.393 114.554 -0.229 0.000 2.821 199 T HA 0.614 4.964 4.350 -0.000 0.000 0.306 199 T C -0.872 173.771 174.700 -0.095 0.000 1.313 199 T CA -0.220 61.819 62.100 -0.100 0.000 1.012 199 T CB 1.353 70.201 68.868 -0.033 0.000 1.298 199 T HN 0.515 nan 8.240 nan 0.000 0.502 200 A N 3.047 125.806 122.820 -0.102 0.000 2.466 200 A HA 0.551 4.871 4.320 -0.000 0.000 0.238 200 A C -2.374 175.190 177.584 -0.033 0.000 1.074 200 A CA -0.686 51.276 52.037 -0.124 0.000 0.774 200 A CB -0.716 18.105 19.000 -0.298 0.000 1.015 200 A HN 0.622 nan 8.150 nan 0.000 0.498 201 P HA 0.260 nan 4.420 nan 0.000 0.264 201 P C 0.992 178.350 177.300 0.096 0.000 1.193 201 P CA 1.811 64.865 63.100 -0.076 0.000 0.763 201 P CB 0.571 32.205 31.700 -0.110 0.000 0.810 202 G N 1.044 109.855 108.800 0.018 0.000 2.195 202 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.246 202 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.246 202 G C -0.254 174.581 174.900 -0.108 0.000 0.984 202 G CA -0.328 44.752 45.100 -0.033 0.000 0.633 202 G HN 0.440 nan 8.290 nan 0.000 0.525 203 Y N -0.650 119.618 120.300 -0.053 0.000 2.419 203 Y HA 0.666 5.216 4.550 -0.000 0.000 0.328 203 Y C 0.642 176.543 175.900 0.003 0.000 1.162 203 Y CA -1.384 56.711 58.100 -0.008 0.000 1.174 203 Y CB 0.746 39.211 38.460 0.008 0.000 1.228 203 Y HN 0.190 nan 8.280 nan 0.000 0.473 204 Y N 0.917 121.209 120.300 -0.012 0.000 2.426 204 Y HA 0.254 4.804 4.550 -0.000 0.000 0.344 204 Y C 0.236 176.030 175.900 -0.176 0.000 1.256 204 Y CA 0.431 58.434 58.100 -0.162 0.000 1.451 204 Y CB 0.709 39.014 38.460 -0.259 0.000 1.342 204 Y HN 0.469 nan 8.280 nan 0.000 0.600 205 S N 4.182 119.524 115.700 -0.598 0.000 2.594 205 S HA 0.403 4.873 4.470 -0.000 0.000 0.296 205 S C -1.699 172.442 174.600 -0.766 0.000 1.124 205 S CA -0.643 57.280 58.200 -0.462 0.000 1.011 205 S CB 0.214 63.244 63.200 -0.284 0.000 1.016 205 S HN 0.608 nan 8.310 nan 0.000 0.485 206 W N 3.599 124.518 121.300 -0.635 0.000 2.316 206 W HA 0.638 5.298 4.660 -0.000 0.000 0.321 206 W C 0.704 176.788 176.519 -0.724 0.000 1.203 206 W CA -0.570 56.242 57.345 -0.889 0.000 1.214 206 W CB 0.788 29.093 29.460 -1.926 0.000 1.169 206 W HN 0.556 nan 8.180 nan 0.000 0.561 207 R N 3.261 123.661 120.500 -0.166 0.000 2.604 207 R HA 0.249 4.589 4.340 -0.000 0.000 0.281 207 R C -1.153 175.232 176.300 0.141 0.000 1.020 207 R CA -0.698 55.393 56.100 -0.015 0.000 0.899 207 R CB 1.325 31.593 30.300 -0.054 0.000 1.205 207 R HN 0.583 nan 8.270 nan 0.000 0.450 208 N N 1.882 120.719 118.700 0.229 0.000 2.430 208 N HA 0.093 4.833 4.740 -0.000 0.000 0.292 208 N C -0.043 175.567 175.510 0.166 0.000 1.051 208 N CA -0.225 52.980 53.050 0.259 0.000 0.917 208 N CB 1.948 40.651 38.487 0.360 0.000 1.164 208 N HN 0.641 nan 8.380 nan 0.000 0.484 209 S N 3.308 119.090 115.700 0.136 0.000 2.383 209 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 209 S C 1.475 176.129 174.600 0.088 0.000 1.030 209 S CA 1.464 59.721 58.200 0.095 0.000 1.002 209 S CB -0.040 63.210 63.200 0.082 0.000 0.829 209 S HN 0.820 nan 8.310 nan 0.000 0.467 210 K N 0.127 120.588 120.400 0.102 0.000 2.370 210 K HA 0.205 4.525 4.320 -0.000 0.000 0.194 210 K C 0.494 177.150 176.600 0.094 0.000 1.070 210 K CA 0.594 56.931 56.287 0.085 0.000 0.998 210 K CB 0.226 32.769 32.500 0.072 0.000 0.911 210 K HN 0.085 nan 8.250 nan 0.000 0.533 211 D N 1.074 121.553 120.400 0.131 0.000 2.392 211 D HA 0.123 4.763 4.640 -0.000 0.000 0.206 211 D C 0.884 177.276 176.300 0.153 0.000 1.046 211 D CA 1.046 55.133 54.000 0.146 0.000 0.865 211 D CB 1.027 41.945 40.800 0.197 0.000 0.969 211 D HN 0.439 nan 8.370 nan 0.000 0.509 212 G N 1.297 110.187 108.800 0.150 0.000 2.587 212 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.212 212 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.212 212 G C -0.050 174.961 174.900 0.184 0.000 1.327 212 G CA -0.167 45.014 45.100 0.134 0.000 0.898 212 G HN 0.333 nan 8.290 nan 0.000 0.551 213 S N -0.441 115.345 115.700 0.144 0.000 2.584 213 S HA 0.433 4.903 4.470 -0.000 0.000 0.273 213 S C 1.098 175.834 174.600 0.226 0.000 1.311 213 S CA 0.564 58.852 58.200 0.148 0.000 1.034 213 S CB 1.051 64.314 63.200 0.105 0.000 0.939 213 S HN 0.827 nan 8.310 nan 0.000 0.513 214 W N 1.291 122.528 121.300 -0.105 0.000 2.335 214 W HA -0.077 4.583 4.660 -0.000 0.000 0.311 214 W C 2.030 178.345 176.519 -0.340 0.000 1.213 214 W CA 0.221 57.217 57.345 -0.582 0.000 1.274 214 W CB -1.491 27.512 29.460 -0.761 0.000 1.148 214 W HN 0.890 nan 8.180 nan 0.000 0.498 215 F N 0.769 120.731 119.950 0.021 0.000 2.084 215 F HA -0.183 4.344 4.527 -0.000 0.000 0.296 215 F C 2.102 177.931 175.800 0.049 0.000 1.111 215 F CA 1.535 59.553 58.000 0.031 0.000 1.224 215 F CB -0.765 38.265 39.000 0.050 0.000 0.991 215 F HN -0.323 nan 8.300 nan 0.000 0.471 216 I N 1.439 121.967 120.570 -0.070 0.000 2.252 216 I HA -0.276 3.893 4.170 -0.000 0.000 0.245 216 I C 2.515 178.569 176.117 -0.105 0.000 1.102 216 I CA 1.651 62.839 61.300 -0.186 0.000 1.385 216 I CB -1.731 36.255 38.000 -0.023 0.000 1.064 216 I HN 0.422 nan 8.210 nan 0.000 0.414 217 Q N 0.513 120.318 119.800 0.009 0.000 2.096 217 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 217 Q C 2.143 178.176 176.000 0.055 0.000 0.982 217 Q CA 2.179 58.021 55.803 0.064 0.000 0.850 217 Q CB -0.638 28.200 28.738 0.166 0.000 0.901 217 Q HN 0.304 nan 8.270 nan 0.000 0.422 218 S N 1.279 117.005 115.700 0.043 0.000 2.368 218 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 218 S C 1.818 176.410 174.600 -0.013 0.000 1.029 218 S CA 1.004 59.248 58.200 0.074 0.000 0.988 218 S CB -0.310 62.965 63.200 0.126 0.000 0.838 218 S HN 0.347 nan 8.310 nan 0.000 0.462 219 L N 1.602 122.715 121.223 -0.185 0.000 2.012 219 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 219 L C 2.255 179.080 176.870 -0.074 0.000 1.073 219 L CA 1.747 56.465 54.840 -0.204 0.000 0.748 219 L CB -0.942 40.819 42.059 -0.498 0.000 0.891 219 L HN 0.322 nan 8.230 nan 0.000 0.431 220 C N -0.511 118.741 119.300 -0.079 0.000 2.446 220 C HA -0.058 4.402 4.460 -0.000 0.000 0.277 220 C C 3.009 177.993 174.990 -0.009 0.000 1.275 220 C CA 0.535 59.528 59.018 -0.043 0.000 1.727 220 C CB -1.598 26.118 27.740 -0.039 0.000 2.010 220 C HN 0.737 nan 8.230 nan 0.000 0.486 221 A N 0.295 123.123 122.820 0.014 0.000 1.908 221 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 221 A C 2.170 179.785 177.584 0.053 0.000 1.181 221 A CA 1.887 53.942 52.037 0.030 0.000 0.627 221 A CB -0.446 18.588 19.000 0.056 0.000 0.818 221 A HN 0.497 nan 8.150 nan 0.000 0.445 222 M N -0.726 118.939 119.600 0.108 0.000 2.200 222 M HA 0.053 4.533 4.480 -0.000 0.000 0.265 222 M C 2.162 178.600 176.300 0.230 0.000 1.066 222 M CA 1.002 56.441 55.300 0.233 0.000 1.127 222 M CB -1.333 31.421 32.600 0.256 0.000 1.379 222 M HN 0.376 nan 8.290 nan 0.000 0.420 223 L N 0.029 121.332 121.223 0.133 0.000 2.017 223 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 223 L C 2.527 179.413 176.870 0.027 0.000 1.073 223 L CA 1.369 56.259 54.840 0.083 0.000 0.745 223 L CB -0.603 41.438 42.059 -0.030 0.000 0.894 223 L HN 0.286 nan 8.230 nan 0.000 0.432 224 K N -0.451 119.942 120.400 -0.011 0.000 2.063 224 K HA -0.284 4.036 4.320 -0.000 0.000 0.208 224 K C 2.168 178.721 176.600 -0.078 0.000 1.048 224 K CA 1.847 58.108 56.287 -0.043 0.000 0.928 224 K CB -0.131 32.341 32.500 -0.046 0.000 0.713 224 K HN 0.332 nan 8.250 nan 0.000 0.442 225 Q N -0.843 118.878 119.800 -0.133 0.000 2.212 225 Q HA -0.093 4.246 4.340 -0.000 0.000 0.199 225 Q C 0.662 176.385 176.000 -0.462 0.000 0.950 225 Q CA 1.168 56.743 55.803 -0.379 0.000 0.863 225 Q CB 0.363 28.741 28.738 -0.600 0.000 0.944 225 Q HN 0.352 nan 8.270 nan 0.000 0.465 226 Y N -1.966 118.386 120.300 0.086 0.000 2.527 226 Y HA 0.441 4.991 4.550 -0.000 0.000 0.247 226 Y C 1.565 177.584 175.900 0.198 0.000 1.138 226 Y CA 0.046 58.224 58.100 0.131 0.000 1.228 226 Y CB 0.346 38.897 38.460 0.152 0.000 1.252 226 Y HN 0.170 nan 8.280 nan 0.000 0.531 227 A N 0.478 123.478 122.820 0.300 0.000 2.070 227 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 227 A C 1.439 179.287 177.584 0.440 0.000 1.159 227 A CA 2.004 54.269 52.037 0.380 0.000 0.656 227 A CB -0.513 18.585 19.000 0.163 0.000 0.800 227 A HN 0.434 nan 8.150 nan 0.000 0.453 228 D N -1.661 118.880 120.400 0.235 0.000 2.336 228 D HA 0.115 4.755 4.640 -0.000 0.000 0.228 228 D C 0.919 177.117 176.300 -0.170 0.000 1.120 228 D CA 0.334 54.360 54.000 0.042 0.000 0.839 228 D CB 0.157 40.919 40.800 -0.064 0.000 0.932 228 D HN 0.473 nan 8.370 nan 0.000 0.509 229 K N -0.777 119.729 120.400 0.176 0.000 2.603 229 K HA 0.307 4.627 4.320 -0.000 0.000 0.205 229 K C 0.222 177.056 176.600 0.391 0.000 1.500 229 K CA 0.033 56.436 56.287 0.193 0.000 1.059 229 K CB 1.376 34.029 32.500 0.254 0.000 1.416 229 K HN -0.002 nan 8.250 nan 0.000 0.562 230 L N 1.311 122.826 121.223 0.487 0.000 2.354 230 L HA 0.361 4.701 4.340 -0.000 0.000 0.264 230 L C -0.191 176.892 176.870 0.355 0.000 1.008 230 L CA -1.002 54.084 54.840 0.410 0.000 0.819 230 L CB 2.055 44.274 42.059 0.266 0.000 1.339 230 L HN 0.052 nan 8.230 nan 0.000 0.420 231 E N 0.692 120.969 120.200 0.129 0.000 2.398 231 E HA -0.057 4.293 4.350 -0.000 0.000 0.263 231 E C 0.353 176.861 176.600 -0.153 0.000 1.046 231 E CA 0.044 56.186 56.400 -0.429 0.000 0.908 231 E CB 0.812 30.106 29.700 -0.676 0.000 0.963 231 E HN 0.441 nan 8.360 nan 0.000 0.431 232 F N 4.099 123.810 119.950 -0.398 0.000 2.126 232 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 232 F C 1.920 177.679 175.800 -0.069 0.000 1.096 232 F CA 1.438 59.341 58.000 -0.163 0.000 1.255 232 F CB -0.087 38.754 39.000 -0.265 0.000 0.997 232 F HN 0.459 nan 8.300 nan 0.000 0.479 233 M N -0.734 118.748 119.600 -0.197 0.000 2.213 233 M HA -0.207 4.273 4.480 -0.000 0.000 0.263 233 M C 2.217 178.513 176.300 -0.007 0.000 1.062 233 M CA 1.611 56.795 55.300 -0.193 0.000 1.105 233 M CB -1.840 30.676 32.600 -0.139 0.000 1.385 233 M HN 0.358 nan 8.290 nan 0.000 0.417 234 H N -0.561 118.465 119.070 -0.072 0.000 2.428 234 H HA 0.045 4.601 4.556 -0.000 0.000 0.296 234 H C 2.224 177.516 175.328 -0.060 0.000 1.062 234 H CA 0.701 56.715 56.048 -0.057 0.000 1.350 234 H CB 0.236 29.977 29.762 -0.035 0.000 1.403 234 H HN 0.276 nan 8.280 nan 0.000 0.533 235 I N 0.890 121.538 120.570 0.129 0.000 2.179 235 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 235 I C 2.075 178.231 176.117 0.066 0.000 1.088 235 I CA 1.189 62.573 61.300 0.139 0.000 1.357 235 I CB -0.201 38.009 38.000 0.349 0.000 1.051 235 I HN 0.237 nan 8.210 nan 0.000 0.409 236 L N -0.004 121.186 121.223 -0.055 0.000 2.191 236 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 236 L C 2.533 179.408 176.870 0.008 0.000 1.103 236 L CA 1.256 56.050 54.840 -0.077 0.000 0.769 236 L CB -0.828 41.065 42.059 -0.276 0.000 0.908 236 L HN 0.284 nan 8.230 nan 0.000 0.438 237 T N -1.014 113.544 114.554 0.007 0.000 2.821 237 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 237 T C 2.030 176.740 174.700 0.017 0.000 1.046 237 T CA 0.761 62.871 62.100 0.015 0.000 1.139 237 T CB -0.049 68.822 68.868 0.005 0.000 0.871 237 T HN 0.220 nan 8.240 nan 0.000 0.454 238 R N 0.933 121.435 120.500 0.004 0.000 2.092 238 R HA 0.024 4.364 4.340 -0.000 0.000 0.231 238 R C 2.484 178.832 176.300 0.080 0.000 1.119 238 R CA 0.707 56.814 56.100 0.013 0.000 0.970 238 R CB -1.325 28.952 30.300 -0.038 0.000 0.864 238 R HN 0.331 nan 8.270 nan 0.000 0.440 239 V N 2.331 122.305 119.914 0.100 0.000 2.343 239 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 239 V C 1.921 178.116 176.094 0.168 0.000 1.051 239 V CA 1.852 64.234 62.300 0.137 0.000 1.036 239 V CB -0.615 31.288 31.823 0.133 0.000 0.654 239 V HN 0.249 nan 8.190 nan 0.000 0.451 240 N N 0.241 119.026 118.700 0.142 0.000 2.061 240 N HA -0.208 4.532 4.740 -0.000 0.000 0.193 240 N C 1.975 177.552 175.510 0.112 0.000 1.030 240 N CA 1.806 54.932 53.050 0.127 0.000 0.856 240 N CB -0.457 38.078 38.487 0.080 0.000 1.023 240 N HN 0.458 nan 8.380 nan 0.000 0.424 241 R N 1.076 121.628 120.500 0.086 0.000 2.075 241 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 241 R C 2.085 178.446 176.300 0.101 0.000 1.126 241 R CA 1.309 57.452 56.100 0.072 0.000 0.963 241 R CB -0.023 30.303 30.300 0.043 0.000 0.858 241 R HN 0.148 nan 8.270 nan 0.000 0.435 242 K N -0.141 120.338 120.400 0.132 0.000 2.026 242 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 242 K C 1.823 178.592 176.600 0.283 0.000 1.048 242 K CA 1.635 58.028 56.287 0.175 0.000 0.929 242 K CB 0.031 32.648 32.500 0.194 0.000 0.713 242 K HN 0.064 nan 8.250 nan 0.000 0.439 243 V N 1.207 121.287 119.914 0.277 0.000 2.343 243 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 243 V C 2.404 178.662 176.094 0.272 0.000 1.051 243 V CA 1.994 64.467 62.300 0.288 0.000 1.036 243 V CB -0.643 31.313 31.823 0.222 0.000 0.654 243 V HN 0.496 nan 8.190 nan 0.000 0.451 244 A N 0.504 123.434 122.820 0.183 0.000 1.969 244 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 244 A C 2.435 180.071 177.584 0.087 0.000 1.169 244 A CA 2.433 54.547 52.037 0.128 0.000 0.635 244 A CB -0.659 18.392 19.000 0.086 0.000 0.810 244 A HN 0.646 nan 8.150 nan 0.000 0.445 245 T N -3.324 111.274 114.554 0.073 0.000 3.033 245 T HA 0.117 4.467 4.350 -0.000 0.000 0.248 245 T C 1.423 176.089 174.700 -0.056 0.000 1.040 245 T CA 0.962 63.068 62.100 0.010 0.000 1.133 245 T CB -0.129 68.741 68.868 0.003 0.000 0.895 245 T HN 0.519 nan 8.240 nan 0.000 0.465 246 E N -0.079 120.074 120.200 -0.079 0.000 2.447 246 E HA 0.267 4.617 4.350 -0.000 0.000 0.195 246 E C -0.759 175.441 176.600 -0.667 0.000 1.028 246 E CA -0.001 56.193 56.400 -0.343 0.000 0.876 246 E CB 0.210 29.654 29.700 -0.427 0.000 0.885 246 E HN 0.499 nan 8.360 nan 0.000 0.500 247 F N 0.905 120.589 119.950 -0.443 0.000 2.495 247 F HA 0.404 4.931 4.527 -0.000 0.000 0.327 247 F C 0.049 175.398 175.800 -0.751 0.000 1.103 247 F CA -0.850 56.616 58.000 -0.890 0.000 0.949 247 F CB 1.890 39.877 39.000 -1.689 0.000 1.142 247 F HN -0.248 nan 8.300 nan 0.000 0.457 248 E N 1.370 121.279 120.200 -0.484 0.000 2.321 248 E HA 0.385 4.735 4.350 -0.000 0.000 0.278 248 E C -1.253 175.295 176.600 -0.087 0.000 0.902 248 E CA -0.707 55.572 56.400 -0.202 0.000 0.758 248 E CB 1.791 31.414 29.700 -0.129 0.000 1.213 248 E HN 0.636 nan 8.360 nan 0.000 0.426 249 S N 3.091 118.753 115.700 -0.064 0.000 2.592 249 S HA 0.422 4.892 4.470 -0.000 0.000 0.271 249 S C -0.425 174.182 174.600 0.012 0.000 1.326 249 S CA -0.592 57.501 58.200 -0.179 0.000 1.024 249 S CB 0.553 63.206 63.200 -0.912 0.000 0.921 249 S HN 0.439 nan 8.310 nan 0.000 0.527 250 F N 1.560 121.519 119.950 0.015 0.000 2.518 250 F HA 0.651 5.178 4.527 -0.000 0.000 0.323 250 F C -0.303 175.594 175.800 0.162 0.000 1.129 250 F CA -0.198 57.925 58.000 0.205 0.000 0.920 250 F CB 1.859 40.923 39.000 0.106 0.000 1.160 250 F HN 0.787 nan 8.300 nan 0.000 0.440 251 S N 4.736 120.256 115.700 -0.300 0.000 2.536 251 S HA 0.428 4.898 4.470 -0.000 0.000 0.271 251 S C 0.155 174.470 174.600 -0.476 0.000 1.134 251 S CA -0.559 57.457 58.200 -0.306 0.000 0.897 251 S CB 0.717 63.981 63.200 0.108 0.000 1.094 251 S HN 0.524 nan 8.310 nan 0.000 0.473 252 F N 1.469 121.292 119.950 -0.212 0.000 2.365 252 F HA 0.162 4.689 4.527 -0.000 0.000 0.300 252 F C 1.361 177.103 175.800 -0.098 0.000 1.090 252 F CA 0.295 58.189 58.000 -0.177 0.000 1.408 252 F CB -0.245 38.723 39.000 -0.053 0.000 1.060 252 F HN 0.499 nan 8.300 nan 0.000 0.534 253 D N 0.218 120.704 120.400 0.143 0.000 2.347 253 D HA 0.350 4.990 4.640 -0.000 0.000 0.235 253 D C 1.225 177.625 176.300 0.167 0.000 1.149 253 D CA 0.171 54.269 54.000 0.165 0.000 0.850 253 D CB 1.431 42.365 40.800 0.224 0.000 1.061 253 D HN 0.075 nan 8.370 nan 0.000 0.487 254 A N 3.346 126.228 122.820 0.103 0.000 1.986 254 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 254 A C 2.052 179.699 177.584 0.105 0.000 1.171 254 A CA 1.948 54.042 52.037 0.096 0.000 0.640 254 A CB -0.650 18.382 19.000 0.053 0.000 0.811 254 A HN 0.659 nan 8.150 nan 0.000 0.451 255 T N -1.167 113.439 114.554 0.086 0.000 2.759 255 T HA -0.128 4.222 4.350 -0.000 0.000 0.269 255 T C 0.938 175.495 174.700 -0.238 0.000 1.042 255 T CA 1.639 63.687 62.100 -0.087 0.000 1.140 255 T CB -0.353 68.453 68.868 -0.104 0.000 0.864 255 T HN 0.491 nan 8.240 nan 0.000 0.455 256 F N -0.543 119.454 119.950 0.079 0.000 2.661 256 F HA 0.327 4.854 4.527 -0.000 0.000 0.306 256 F C 0.670 176.609 175.800 0.232 0.000 1.094 256 F CA -0.841 57.258 58.000 0.165 0.000 1.254 256 F CB 0.092 39.192 39.000 0.167 0.000 1.040 256 F HN 0.123 nan 8.300 nan 0.000 0.562 257 H N 0.448 119.603 119.070 0.141 0.000 2.487 257 H HA 0.578 5.134 4.556 -0.000 0.000 0.333 257 H C 0.678 176.022 175.328 0.027 0.000 1.114 257 H CA -0.377 55.688 56.048 0.028 0.000 1.310 257 H CB 1.274 30.998 29.762 -0.064 0.000 1.462 257 H HN 0.161 nan 8.280 nan 0.000 0.516 258 A N 2.947 125.355 122.820 -0.686 0.000 2.930 258 A HA -0.168 4.152 4.320 -0.000 0.000 0.273 258 A C -0.168 177.316 177.584 -0.167 0.000 1.435 258 A CA 0.738 52.463 52.037 -0.519 0.000 0.780 258 A CB -2.128 16.539 19.000 -0.554 0.000 1.034 258 A HN 0.517 nan 8.150 nan 0.000 0.562 259 K N 0.140 120.489 120.400 -0.084 0.000 2.095 259 K HA 0.749 5.069 4.320 -0.000 0.000 0.252 259 K C 0.324 177.004 176.600 0.134 0.000 0.977 259 K CA -0.334 56.000 56.287 0.078 0.000 0.900 259 K CB 0.893 33.563 32.500 0.283 0.000 1.060 259 K HN 0.390 nan 8.250 nan 0.000 0.449 260 K N 0.998 121.545 120.400 0.245 0.000 2.395 260 K HA 0.396 4.716 4.320 -0.000 0.000 0.245 260 K C -0.874 175.971 176.600 0.409 0.000 1.017 260 K CA -0.782 55.684 56.287 0.297 0.000 0.852 260 K CB 2.163 34.758 32.500 0.157 0.000 1.311 260 K HN 0.555 nan 8.250 nan 0.000 0.452 261 Q N 1.036 121.089 119.800 0.421 0.000 2.309 261 Q HA 0.495 4.835 4.340 -0.000 0.000 0.273 261 Q C -1.773 174.353 176.000 0.210 0.000 1.040 261 Q CA -0.756 55.263 55.803 0.359 0.000 0.834 261 Q CB 2.014 31.073 28.738 0.535 0.000 1.345 261 Q HN 0.521 nan 8.270 nan 0.000 0.414 262 I N 5.220 125.837 120.570 0.077 0.000 2.418 262 I HA 0.536 4.706 4.170 -0.000 0.000 0.287 262 I C -2.630 173.491 176.117 0.007 0.000 1.008 262 I CA -2.332 58.993 61.300 0.041 0.000 1.104 262 I CB 1.789 39.777 38.000 -0.020 0.000 1.264 262 I HN 0.531 nan 8.210 nan 0.000 0.438 263 P HA 0.216 nan 4.420 nan 0.000 0.275 263 P C -1.380 175.904 177.300 -0.026 0.000 1.266 263 P CA -0.497 62.570 63.100 -0.055 0.000 0.793 263 P CB 0.551 32.269 31.700 0.031 0.000 1.074 264 C N 1.948 121.234 119.300 -0.024 0.000 2.571 264 C HA 0.527 4.987 4.460 -0.000 0.000 0.343 264 C C -0.636 174.424 174.990 0.116 0.000 1.082 264 C CA -0.583 58.453 59.018 0.030 0.000 1.339 264 C CB -1.371 26.361 27.740 -0.012 0.000 1.893 264 C HN 0.396 nan 8.230 nan 0.000 0.445 265 I N 6.000 126.622 120.570 0.087 0.000 2.352 265 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 265 I C -0.140 176.051 176.117 0.124 0.000 1.036 265 I CA -0.009 61.346 61.300 0.091 0.000 1.336 265 I CB 1.302 39.315 38.000 0.022 0.000 1.407 265 I HN 0.348 nan 8.210 nan 0.000 0.497 266 V N 5.445 125.476 119.914 0.195 0.000 2.304 266 V HA 0.240 4.360 4.120 -0.000 0.000 0.278 266 V C 0.030 176.258 176.094 0.222 0.000 1.018 266 V CA -0.371 62.058 62.300 0.215 0.000 0.814 266 V CB 1.204 33.205 31.823 0.296 0.000 1.021 266 V HN 0.761 nan 8.190 nan 0.000 0.440 267 S N 5.011 120.795 115.700 0.141 0.000 2.433 267 S HA 0.636 5.106 4.470 -0.000 0.000 0.310 267 S C 0.152 174.829 174.600 0.128 0.000 1.097 267 S CA -0.578 57.697 58.200 0.126 0.000 1.103 267 S CB 0.871 64.107 63.200 0.061 0.000 0.992 267 S HN 0.629 nan 8.310 nan 0.000 0.469 268 M N 5.326 125.027 119.600 0.168 0.000 2.673 268 M HA 0.399 4.879 4.480 -0.000 0.000 0.334 268 M C -0.454 175.921 176.300 0.125 0.000 1.211 268 M CA 0.137 55.527 55.300 0.150 0.000 0.962 268 M CB 0.201 32.921 32.600 0.199 0.000 1.343 268 M HN 0.468 nan 8.290 nan 0.000 0.511 269 L N -0.137 121.138 121.223 0.088 0.000 2.464 269 L HA 0.267 4.607 4.340 -0.000 0.000 0.264 269 L C 1.350 178.237 176.870 0.029 0.000 1.199 269 L CA -0.001 54.867 54.840 0.046 0.000 0.818 269 L CB 0.664 42.736 42.059 0.021 0.000 1.102 269 L HN 0.406 nan 8.230 nan 0.000 0.473 270 T N -2.759 111.802 114.554 0.011 0.000 3.044 270 T HA 0.288 4.638 4.350 -0.000 0.000 0.260 270 T C 0.346 175.042 174.700 -0.007 0.000 1.019 270 T CA -0.239 61.866 62.100 0.008 0.000 0.921 270 T CB 0.276 69.151 68.868 0.012 0.000 1.053 270 T HN 0.495 nan 8.240 nan 0.000 0.533 271 K N 0.711 121.097 120.400 -0.023 0.000 2.533 271 K HA 0.461 4.781 4.320 -0.000 0.000 0.272 271 K C -1.054 175.507 176.600 -0.065 0.000 0.985 271 K CA -0.854 55.413 56.287 -0.033 0.000 0.876 271 K CB 2.351 34.831 32.500 -0.032 0.000 1.452 271 K HN 0.141 nan 8.250 nan 0.000 0.439 272 E N 1.155 121.313 120.200 -0.070 0.000 2.404 272 E HA 0.141 4.491 4.350 -0.000 0.000 0.261 272 E C -0.859 175.591 176.600 -0.249 0.000 1.074 272 E CA -0.066 56.230 56.400 -0.174 0.000 0.917 272 E CB 0.771 30.413 29.700 -0.095 0.000 0.965 272 E HN 0.218 nan 8.360 nan 0.000 0.433 273 L N 3.636 124.577 121.223 -0.469 0.000 2.372 273 L HA 0.372 4.712 4.340 -0.000 0.000 0.274 273 L C -1.716 174.658 176.870 -0.827 0.000 0.988 273 L CA -0.669 53.872 54.840 -0.498 0.000 0.833 273 L CB 0.530 42.344 42.059 -0.408 0.000 1.236 273 L HN 0.542 nan 8.230 nan 0.000 0.410 274 Y N 3.967 123.988 120.300 -0.466 0.000 2.364 274 Y HA 0.323 4.873 4.550 -0.000 0.000 0.340 274 Y C 0.306 175.878 175.900 -0.546 0.000 0.975 274 Y CA -0.505 57.262 58.100 -0.555 0.000 1.089 274 Y CB 1.449 39.435 38.460 -0.791 0.000 1.192 274 Y HN 0.481 nan 8.280 nan 0.000 0.454 275 F N 0.577 120.510 119.950 -0.029 0.000 2.502 275 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 275 F C 0.541 176.413 175.800 0.119 0.000 1.111 275 F CA -0.050 57.959 58.000 0.016 0.000 1.445 275 F CB -0.479 38.537 39.000 0.027 0.000 1.081 275 F HN 0.464 nan 8.300 nan 0.000 0.558 276 Y N -0.613 119.848 120.300 0.269 0.000 2.519 276 Y HA 0.598 5.148 4.550 -0.000 0.000 0.324 276 Y C 0.264 176.281 175.900 0.195 0.000 1.214 276 Y CA -1.774 56.435 58.100 0.181 0.000 1.260 276 Y CB 0.382 38.903 38.460 0.101 0.000 1.311 276 Y HN 0.031 nan 8.280 nan 0.000 0.505 277 H N 0.000 119.189 119.070 0.199 0.000 2.539 277 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 277 H CA 0.000 56.096 56.048 0.080 0.000 1.023 277 H CB 0.000 29.770 29.762 0.014 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496