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 3gpk_1_A DATA FIRST_RESID 207 DATA SEQUENCE TEEYRIGEIF LAATEENKPQ VFANAEKIVE QLKQGGSFVA YARQYSEAST DATA SEQUENCE AAVGGDLGWI RLAQLPTELA TTAASXGPGQ LAGPVEIRGG FSILYLIDKR DATA SEQUENCE EGHHHHHH 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 207 T HA 0.000 nan 4.350 nan 0.000 0.228 207 T C 0.000 174.622 174.700 -0.130 0.000 1.109 207 T CA 0.000 61.984 62.100 -0.193 0.000 1.349 207 T CB 0.000 68.624 68.868 -0.407 0.000 0.612 208 E N 1.863 122.010 120.200 -0.089 0.000 2.413 208 E HA 0.506 4.821 4.350 -0.058 0.000 0.263 208 E C -0.029 176.506 176.600 -0.108 0.000 1.015 208 E CA 0.310 56.615 56.400 -0.159 0.000 0.916 208 E CB 0.546 30.122 29.700 -0.208 0.000 0.947 208 E HN 0.540 nan 8.360 nan 0.000 0.440 209 E N 1.310 121.386 120.200 -0.206 0.000 2.288 209 E HA 0.394 4.709 4.350 -0.058 0.000 0.268 209 E C -1.154 175.461 176.600 0.025 0.000 0.885 209 E CA -0.803 55.633 56.400 0.060 0.000 0.767 209 E CB 1.437 31.179 29.700 0.070 0.000 1.220 209 E HN 0.394 nan 8.360 nan 0.000 0.427 210 Y N 0.352 120.819 120.300 0.278 0.000 2.425 210 Y HA 0.376 4.891 4.550 -0.058 0.000 0.344 210 Y C -0.080 175.724 175.900 -0.160 0.000 0.969 210 Y CA -1.025 57.131 58.100 0.094 0.000 1.052 210 Y CB 1.910 40.370 38.460 -0.000 0.000 1.215 210 Y HN 0.254 nan 8.280 nan 0.000 0.451 211 R N 4.306 124.514 120.500 -0.487 0.000 2.204 211 R HA 0.603 4.908 4.340 -0.058 0.000 0.341 211 R C -1.520 174.529 176.300 -0.420 0.000 1.035 211 R CA -0.099 55.514 56.100 -0.811 0.000 0.887 211 R CB 0.121 29.570 30.300 -1.418 0.000 1.114 211 R HN 0.744 nan 8.270 nan 0.000 0.473 212 I N 2.648 123.061 120.570 -0.262 0.000 2.530 212 I HA 0.425 4.560 4.170 -0.058 0.000 0.297 212 I C 0.484 176.511 176.117 -0.150 0.000 1.011 212 I CA -1.054 60.131 61.300 -0.192 0.000 1.107 212 I CB 2.301 40.245 38.000 -0.094 0.000 1.285 212 I HN 0.659 nan 8.210 nan 0.000 0.436 213 G N 3.357 112.046 108.800 -0.185 0.000 2.388 213 G HA2 0.578 4.503 3.960 -0.058 0.000 0.330 213 G HA3 0.578 4.503 3.960 -0.058 0.000 0.330 213 G C -1.291 173.722 174.900 0.188 0.000 1.142 213 G CA -0.247 44.814 45.100 -0.064 0.000 0.908 213 G HN 0.662 nan 8.290 nan 0.000 0.473 214 E N 1.504 121.970 120.200 0.444 0.000 2.292 214 E HA 0.512 4.827 4.350 -0.058 0.000 0.272 214 E C -1.257 175.571 176.600 0.382 0.000 0.881 214 E CA -0.759 55.895 56.400 0.424 0.000 0.754 214 E CB 2.060 31.894 29.700 0.224 0.000 1.201 214 E HN 0.349 nan 8.360 nan 0.000 0.425 215 I N 4.823 125.572 120.570 0.299 0.000 2.410 215 I HA 0.312 4.447 4.170 -0.058 0.000 0.286 215 I C -1.037 175.213 176.117 0.221 0.000 1.009 215 I CA -0.844 60.537 61.300 0.135 0.000 1.111 215 I CB 1.080 39.046 38.000 -0.055 0.000 1.262 215 I HN 0.472 nan 8.210 nan 0.000 0.443 216 F N 8.166 128.163 119.950 0.079 0.000 2.436 216 F HA 0.636 5.133 4.527 -0.050 0.000 0.340 216 F C -1.316 174.535 175.800 0.085 0.000 1.113 216 F CA -0.747 57.304 58.000 0.084 0.000 1.022 216 F CB 1.018 40.059 39.000 0.069 0.000 1.128 216 F HN 0.184 nan 8.300 nan 0.000 0.466 217 L N 6.783 127.558 121.223 -0.748 0.000 2.342 217 L HA 0.610 4.915 4.340 -0.058 0.000 0.276 217 L C -0.058 176.243 176.870 -0.948 0.000 0.997 217 L CA -1.080 53.382 54.840 -0.631 0.000 0.838 217 L CB 1.363 43.292 42.059 -0.215 0.000 1.224 217 L HN 0.821 nan 8.230 nan 0.000 0.416 218 A N 3.290 125.574 122.820 -0.894 0.000 2.407 218 A HA 0.807 5.093 4.320 -0.058 0.000 0.248 218 A C 0.065 177.564 177.584 -0.141 0.000 1.082 218 A CA 0.061 51.825 52.037 -0.455 0.000 0.785 218 A CB 0.739 19.684 19.000 -0.091 0.000 1.020 218 A HN 0.861 nan 8.150 nan 0.000 0.489 219 A N 1.505 124.304 122.820 -0.036 0.000 2.555 219 A HA 0.650 4.936 4.320 -0.058 0.000 0.297 219 A C -0.010 177.588 177.584 0.023 0.000 1.060 219 A CA 0.030 52.080 52.037 0.021 0.000 0.710 219 A CB 0.327 19.387 19.000 0.101 0.000 1.282 219 A HN 1.767 nan 8.150 nan 0.000 0.399 220 T N -0.174 114.399 114.554 0.031 0.000 2.828 220 T HA 0.338 4.653 4.350 -0.058 0.000 0.290 220 T C 0.765 175.481 174.700 0.025 0.000 1.019 220 T CA 0.000 62.115 62.100 0.024 0.000 1.031 220 T CB 0.634 69.516 68.868 0.025 0.000 1.001 220 T HN 0.547 nan 8.240 nan 0.000 0.531 221 E N 0.994 121.202 120.200 0.014 0.000 2.130 221 E HA -0.162 4.153 4.350 -0.058 0.000 0.196 221 E C 1.976 178.596 176.600 0.034 0.000 0.998 221 E CA 1.458 57.868 56.400 0.016 0.000 0.806 221 E CB -0.306 29.398 29.700 0.006 0.000 0.738 221 E HN 0.760 nan 8.360 nan 0.000 0.459 222 E N 0.616 120.834 120.200 0.030 0.000 2.153 222 E HA -0.081 4.234 4.350 -0.058 0.000 0.194 222 E C 1.458 178.085 176.600 0.045 0.000 0.988 222 E CA 0.711 57.130 56.400 0.032 0.000 0.811 222 E CB -0.124 29.590 29.700 0.024 0.000 0.746 222 E HN 0.177 nan 8.360 nan 0.000 0.466 223 N N 0.017 118.750 118.700 0.055 0.000 2.336 223 N HA 0.043 4.748 4.740 -0.058 0.000 0.189 223 N C 0.965 176.549 175.510 0.123 0.000 1.113 223 N CA 0.128 53.219 53.050 0.069 0.000 0.858 223 N CB 0.296 38.816 38.487 0.054 0.000 0.970 223 N HN 0.123 nan 8.380 nan 0.000 0.471 224 K N 1.024 121.520 120.400 0.160 0.000 2.032 224 K HA -0.113 4.172 4.320 -0.058 0.000 0.209 224 K C -0.753 176.055 176.600 0.346 0.000 1.048 224 K CA 1.396 57.889 56.287 0.342 0.000 0.927 224 K CB -0.702 31.965 32.500 0.279 0.000 0.712 224 K HN 0.103 nan 8.250 nan 0.000 0.441 225 P HA -0.198 nan 4.420 nan 0.000 0.216 225 P C 1.144 178.505 177.300 0.102 0.000 1.150 225 P CA 1.280 64.448 63.100 0.114 0.000 0.837 225 P CB 0.115 31.849 31.700 0.055 0.000 0.786 226 Q N -0.164 119.684 119.800 0.080 0.000 2.079 226 Q HA -0.103 4.202 4.340 -0.058 0.000 0.200 226 Q C 1.854 177.861 176.000 0.012 0.000 0.974 226 Q CA 1.681 57.508 55.803 0.039 0.000 0.840 226 Q CB -1.264 27.492 28.738 0.030 0.000 0.898 226 Q HN -0.008 nan 8.270 nan 0.000 0.430 227 V N 0.681 120.628 119.914 0.056 0.000 2.515 227 V HA -0.163 3.922 4.120 -0.058 0.000 0.250 227 V C 1.983 177.983 176.094 -0.157 0.000 1.058 227 V CA 1.638 63.948 62.300 0.015 0.000 1.064 227 V CB -0.782 31.130 31.823 0.148 0.000 0.675 227 V HN 0.443 nan 8.190 nan 0.000 0.461 228 F N 1.737 121.423 119.950 -0.438 0.000 2.171 228 F HA -0.152 4.358 4.527 -0.028 0.000 0.300 228 F C 2.261 177.797 175.800 -0.440 0.000 1.090 228 F CA 1.396 58.878 58.000 -0.864 0.000 1.293 228 F CB -0.428 38.036 39.000 -0.893 0.000 1.013 228 F HN 0.085 nan 8.300 nan 0.000 0.486 229 A N 0.588 123.282 122.820 -0.208 0.000 1.902 229 A HA -0.210 4.075 4.320 -0.058 0.000 0.217 229 A C 2.050 179.455 177.584 -0.299 0.000 1.181 229 A CA 1.887 53.797 52.037 -0.211 0.000 0.623 229 A CB -0.903 18.059 19.000 -0.064 0.000 0.818 229 A HN 0.512 nan 8.150 nan 0.000 0.443 230 N N 0.656 119.198 118.700 -0.264 0.000 2.120 230 N HA -0.097 4.608 4.740 -0.058 0.000 0.188 230 N C 1.868 177.149 175.510 -0.380 0.000 1.024 230 N CA 1.641 54.526 53.050 -0.276 0.000 0.852 230 N CB -0.678 37.680 38.487 -0.216 0.000 1.003 230 N HN 0.468 nan 8.380 nan 0.000 0.424 231 A N 1.026 123.584 122.820 -0.437 0.000 1.902 231 A HA -0.157 4.129 4.320 -0.058 0.000 0.217 231 A C 2.214 179.499 177.584 -0.499 0.000 1.181 231 A CA 1.713 53.479 52.037 -0.452 0.000 0.623 231 A CB -0.520 18.206 19.000 -0.456 0.000 0.818 231 A HN 0.292 nan 8.150 nan 0.000 0.443 232 E N 0.338 120.143 120.200 -0.659 0.000 2.110 232 E HA -0.169 4.146 4.350 -0.058 0.000 0.193 232 E C 1.846 178.235 176.600 -0.351 0.000 0.988 232 E CA 1.469 57.539 56.400 -0.550 0.000 0.804 232 E CB -0.124 29.199 29.700 -0.629 0.000 0.745 232 E HN 0.355 nan 8.360 nan 0.000 0.458 233 K N 0.164 120.372 120.400 -0.320 0.000 2.097 233 K HA -0.063 4.222 4.320 -0.058 0.000 0.206 233 K C 2.238 178.676 176.600 -0.270 0.000 1.049 233 K CA 1.107 57.249 56.287 -0.243 0.000 0.933 233 K CB -0.363 32.014 32.500 -0.204 0.000 0.717 233 K HN 0.330 nan 8.250 nan 0.000 0.442 234 I N 0.423 120.788 120.570 -0.341 0.000 2.252 234 I HA -0.231 3.904 4.170 -0.058 0.000 0.245 234 I C 2.216 178.093 176.117 -0.400 0.000 1.102 234 I CA 0.693 61.755 61.300 -0.396 0.000 1.385 234 I CB -0.259 37.505 38.000 -0.395 0.000 1.064 234 I HN -0.181 nan 8.210 nan 0.000 0.414 235 V N 0.864 120.595 119.914 -0.305 0.000 2.332 235 V HA -0.326 3.759 4.120 -0.058 0.000 0.248 235 V C 2.493 178.456 176.094 -0.219 0.000 1.055 235 V CA 2.235 64.396 62.300 -0.231 0.000 1.038 235 V CB -0.679 31.031 31.823 -0.188 0.000 0.651 235 V HN 0.510 nan 8.190 nan 0.000 0.450 236 E N -0.405 119.666 120.200 -0.215 0.000 2.058 236 E HA -0.276 4.039 4.350 -0.058 0.000 0.194 236 E C 2.318 178.806 176.600 -0.186 0.000 0.997 236 E CA 1.399 57.698 56.400 -0.168 0.000 0.801 236 E CB -0.061 29.552 29.700 -0.144 0.000 0.746 236 E HN 0.533 nan 8.360 nan 0.000 0.450 237 Q N 0.191 119.833 119.800 -0.263 0.000 2.124 237 Q HA -0.125 4.181 4.340 -0.058 0.000 0.202 237 Q C 2.440 178.233 176.000 -0.345 0.000 0.977 237 Q CA 0.987 56.611 55.803 -0.298 0.000 0.850 237 Q CB -0.185 28.294 28.738 -0.430 0.000 0.901 237 Q HN 0.428 nan 8.270 nan 0.000 0.429 238 L N 0.339 121.309 121.223 -0.422 0.000 2.056 238 L HA -0.156 4.149 4.340 -0.058 0.000 0.207 238 L C 2.349 179.114 176.870 -0.175 0.000 1.078 238 L CA 1.119 55.774 54.840 -0.308 0.000 0.749 238 L CB -0.339 41.559 42.059 -0.268 0.000 0.901 238 L HN 0.132 nan 8.230 nan 0.000 0.433 239 K N -0.041 120.271 120.400 -0.146 0.000 2.209 239 K HA -0.179 4.106 4.320 -0.058 0.000 0.204 239 K C 1.841 178.398 176.600 -0.072 0.000 1.048 239 K CA 1.109 57.342 56.287 -0.090 0.000 0.940 239 K CB -0.060 32.395 32.500 -0.075 0.000 0.729 239 K HN 0.454 nan 8.250 nan 0.000 0.451 240 Q N -0.870 118.880 119.800 -0.083 0.000 2.403 240 Q HA 0.063 4.368 4.340 -0.058 0.000 0.203 240 Q C 0.822 176.799 176.000 -0.039 0.000 0.932 240 Q CA 0.532 56.302 55.803 -0.054 0.000 0.945 240 Q CB 0.920 29.627 28.738 -0.052 0.000 1.045 240 Q HN 0.517 nan 8.270 nan 0.000 0.511 241 G N 0.019 108.790 108.800 -0.049 0.000 2.260 241 G HA2 -0.168 3.757 3.960 -0.058 0.000 0.179 241 G HA3 -0.168 3.757 3.960 -0.058 0.000 0.179 241 G C 0.393 175.291 174.900 -0.003 0.000 1.002 241 G CA -0.584 44.503 45.100 -0.022 0.000 0.677 241 G HN 0.470 nan 8.290 nan 0.000 0.486 242 G N 0.577 109.365 108.800 -0.020 0.000 2.491 242 G HA2 0.448 4.373 3.960 -0.058 0.000 0.238 242 G HA3 0.448 4.373 3.960 -0.058 0.000 0.238 242 G C 0.521 175.482 174.900 0.102 0.000 1.277 242 G CA 1.050 46.202 45.100 0.087 0.000 0.851 242 G HN 1.236 nan 8.290 nan 0.000 0.573 243 S N 1.222 117.045 115.700 0.204 0.000 2.488 243 S HA 0.060 4.495 4.470 -0.058 0.000 0.278 243 S C 1.141 175.873 174.600 0.220 0.000 1.259 243 S CA -0.584 57.715 58.200 0.165 0.000 1.061 243 S CB -0.000 63.273 63.200 0.121 0.000 0.910 243 S HN 0.471 nan 8.310 nan 0.000 0.491 244 F N 5.459 125.407 119.950 -0.002 0.000 2.134 244 F HA -0.085 4.413 4.527 -0.048 0.000 0.299 244 F C 1.979 177.835 175.800 0.093 0.000 1.097 244 F CA 1.746 59.741 58.000 -0.008 0.000 1.264 244 F CB -0.353 38.558 39.000 -0.148 0.000 1.001 244 F HN 0.543 nan 8.300 nan 0.000 0.479 245 V N 0.277 120.338 119.914 0.245 0.000 2.287 245 V HA -0.342 3.744 4.120 -0.058 0.000 0.248 245 V C 2.685 178.795 176.094 0.028 0.000 1.053 245 V CA 1.846 64.234 62.300 0.147 0.000 1.027 245 V CB -1.515 30.390 31.823 0.137 0.000 0.646 245 V HN 0.471 nan 8.190 nan 0.000 0.447 246 A N -1.215 121.616 122.820 0.019 0.000 1.877 246 A HA -0.231 4.055 4.320 -0.058 0.000 0.216 246 A C 2.075 179.549 177.584 -0.183 0.000 1.186 246 A CA 1.925 53.909 52.037 -0.089 0.000 0.620 246 A CB -0.792 18.142 19.000 -0.109 0.000 0.822 246 A HN 0.571 nan 8.150 nan 0.000 0.443 247 Y N -0.174 120.059 120.300 -0.113 0.000 2.242 247 Y HA -0.053 4.428 4.550 -0.115 0.000 0.291 247 Y C 2.877 178.706 175.900 -0.118 0.000 1.137 247 Y CA 0.965 59.019 58.100 -0.076 0.000 1.181 247 Y CB -0.301 38.097 38.460 -0.103 0.000 0.989 247 Y HN 0.345 nan 8.280 nan 0.000 0.527 248 A N 0.282 123.023 122.820 -0.132 0.000 1.898 248 A HA -0.187 4.098 4.320 -0.058 0.000 0.216 248 A C 2.206 179.757 177.584 -0.055 0.000 1.181 248 A CA 1.580 53.536 52.037 -0.135 0.000 0.620 248 A CB -0.513 18.386 19.000 -0.168 0.000 0.819 248 A HN 0.384 nan 8.150 nan 0.000 0.442 249 R N -1.114 119.343 120.500 -0.072 0.000 2.096 249 R HA -0.160 4.145 4.340 -0.058 0.000 0.235 249 R C 2.455 178.671 176.300 -0.140 0.000 1.127 249 R CA 1.626 57.679 56.100 -0.079 0.000 0.968 249 R CB -0.170 30.084 30.300 -0.077 0.000 0.861 249 R HN 0.650 nan 8.270 nan 0.000 0.440 250 Q N -0.478 119.177 119.800 -0.241 0.000 2.123 250 Q HA -0.095 4.211 4.340 -0.058 0.000 0.196 250 Q C 0.852 176.559 176.000 -0.488 0.000 0.958 250 Q CA 1.644 57.181 55.803 -0.443 0.000 0.841 250 Q CB 0.115 28.422 28.738 -0.719 0.000 0.915 250 Q HN 0.376 nan 8.270 nan 0.000 0.455 251 Y N -0.954 119.301 120.300 -0.075 0.000 2.498 251 Y HA 0.413 4.950 4.550 -0.022 0.000 0.259 251 Y C 0.779 176.652 175.900 -0.045 0.000 1.086 251 Y CA 0.067 58.134 58.100 -0.055 0.000 1.287 251 Y CB 0.168 38.603 38.460 -0.041 0.000 1.146 251 Y HN -0.076 nan 8.280 nan 0.000 0.523 252 S N 1.097 116.859 115.700 0.103 0.000 2.549 252 S HA 0.003 4.438 4.470 -0.058 0.000 0.283 252 S C 0.823 175.487 174.600 0.106 0.000 1.320 252 S CA -0.125 58.138 58.200 0.105 0.000 1.058 252 S CB 0.431 63.694 63.200 0.105 0.000 0.882 252 S HN 0.439 nan 8.310 nan 0.000 0.498 253 E N 2.284 122.573 120.200 0.148 0.000 2.476 253 E HA 0.272 4.587 4.350 -0.058 0.000 0.196 253 E C 0.277 177.046 176.600 0.282 0.000 1.029 253 E CA -0.285 56.216 56.400 0.169 0.000 0.896 253 E CB 0.631 30.384 29.700 0.089 0.000 1.012 253 E HN 0.637 nan 8.360 nan 0.000 0.475 254 A N 0.834 123.828 122.820 0.289 0.000 2.279 254 A HA 0.252 4.537 4.320 -0.058 0.000 0.303 254 A C 1.293 178.942 177.584 0.108 0.000 1.108 254 A CA -0.276 51.877 52.037 0.192 0.000 0.830 254 A CB 0.682 19.776 19.000 0.158 0.000 1.106 254 A HN 0.187 nan 8.150 nan 0.000 0.493 255 S N -0.373 115.367 115.700 0.065 0.000 2.500 255 S HA -0.138 4.298 4.470 -0.058 0.000 0.239 255 S C 1.224 175.852 174.600 0.047 0.000 0.989 255 S CA 1.610 59.838 58.200 0.047 0.000 0.951 255 S CB -0.905 62.313 63.200 0.029 0.000 0.759 255 S HN 1.148 nan 8.310 nan 0.000 0.523 256 T N -1.752 112.837 114.554 0.059 0.000 3.129 256 T HA 0.550 4.865 4.350 -0.058 0.000 0.251 256 T C 1.713 176.456 174.700 0.072 0.000 1.117 256 T CA 0.321 62.459 62.100 0.063 0.000 1.034 256 T CB -0.111 68.800 68.868 0.072 0.000 0.968 256 T HN 0.449 nan 8.240 nan 0.000 0.526 257 A N 2.064 124.925 122.820 0.068 0.000 1.883 257 A HA 0.178 4.463 4.320 -0.058 0.000 0.217 257 A C 2.798 180.402 177.584 0.034 0.000 1.186 257 A CA 1.802 53.871 52.037 0.053 0.000 0.624 257 A CB -1.457 17.570 19.000 0.043 0.000 0.822 257 A HN 0.752 nan 8.150 nan 0.000 0.444 258 A N -0.241 122.596 122.820 0.028 0.000 1.978 258 A HA -0.020 4.266 4.320 -0.058 0.000 0.220 258 A C 1.836 179.436 177.584 0.027 0.000 1.170 258 A CA 1.898 53.946 52.037 0.018 0.000 0.636 258 A CB -1.046 17.963 19.000 0.015 0.000 0.810 258 A HN 1.190 nan 8.150 nan 0.000 0.448 259 V N -3.666 116.273 119.914 0.042 0.000 3.252 259 V HA 0.562 4.647 4.120 -0.058 0.000 0.350 259 V C 1.153 177.293 176.094 0.076 0.000 1.329 259 V CA 0.264 62.594 62.300 0.051 0.000 1.258 259 V CB -1.095 30.757 31.823 0.048 0.000 1.208 259 V HN 1.404 nan 8.190 nan 0.000 0.462 260 G N -0.030 108.817 108.800 0.079 0.000 2.153 260 G HA2 -0.004 3.921 3.960 -0.058 0.000 0.252 260 G HA3 -0.004 3.921 3.960 -0.058 0.000 0.252 260 G C 1.223 176.252 174.900 0.215 0.000 0.994 260 G CA 0.381 45.556 45.100 0.124 0.000 0.698 260 G HN 2.147 nan 8.290 nan 0.000 0.521 261 G N -0.868 108.037 108.800 0.174 0.000 2.162 261 G HA2 -0.226 3.699 3.960 -0.058 0.000 0.260 261 G HA3 -0.226 3.699 3.960 -0.058 0.000 0.260 261 G C 0.200 175.237 174.900 0.228 0.000 0.976 261 G CA 1.015 46.259 45.100 0.240 0.000 0.655 261 G HN 1.444 nan 8.290 nan 0.000 0.533 262 D N 0.339 120.831 120.400 0.152 0.000 2.382 262 D HA 0.312 4.918 4.640 -0.058 0.000 0.259 262 D C 1.709 178.027 176.300 0.029 0.000 1.224 262 D CA -0.235 53.803 54.000 0.063 0.000 0.894 262 D CB 0.225 41.044 40.800 0.033 0.000 1.127 262 D HN 0.221 nan 8.370 nan 0.000 0.487 263 L N 3.166 124.386 121.223 -0.004 0.000 2.592 263 L HA 0.270 4.575 4.340 -0.058 0.000 0.227 263 L C 1.592 178.447 176.870 -0.025 0.000 1.127 263 L CA 0.142 54.980 54.840 -0.003 0.000 0.884 263 L CB -0.810 41.248 42.059 -0.001 0.000 1.065 263 L HN 0.676 nan 8.230 nan 0.000 0.457 264 G N -0.171 108.577 108.800 -0.086 0.000 2.645 264 G HA2 -0.295 3.630 3.960 -0.058 0.000 0.239 264 G HA3 -0.295 3.630 3.960 -0.058 0.000 0.239 264 G C -0.947 173.852 174.900 -0.169 0.000 1.331 264 G CA -0.521 44.511 45.100 -0.113 0.000 0.890 264 G HN 0.201 nan 8.290 nan 0.000 0.572 265 W N 0.786 122.090 121.300 0.005 0.000 2.311 265 W HA 0.592 5.220 4.660 -0.054 0.000 0.310 265 W C 1.086 177.619 176.519 0.024 0.000 1.274 265 W CA 0.250 57.599 57.345 0.006 0.000 1.215 265 W CB 0.445 29.895 29.460 -0.017 0.000 1.227 265 W HN 0.613 nan 8.180 nan 0.000 0.523 266 I N -0.168 120.563 120.570 0.268 0.000 3.074 266 I HA 0.674 4.809 4.170 -0.058 0.000 0.310 266 I C -0.552 175.703 176.117 0.231 0.000 1.153 266 I CA -1.858 59.555 61.300 0.188 0.000 0.993 266 I CB 2.114 40.174 38.000 0.100 0.000 1.237 266 I HN 0.234 nan 8.210 nan 0.000 0.443 267 R N 2.133 122.726 120.500 0.156 0.000 2.540 267 R HA 0.513 4.819 4.340 -0.058 0.000 0.287 267 R C 0.709 177.063 176.300 0.090 0.000 0.980 267 R CA -0.823 55.373 56.100 0.159 0.000 0.966 267 R CB 1.940 32.299 30.300 0.097 0.000 1.106 267 R HN 0.682 nan 8.270 nan 0.000 0.480 268 L N 1.539 122.799 121.223 0.063 0.000 2.189 268 L HA -0.228 4.077 4.340 -0.058 0.000 0.214 268 L C 2.239 179.092 176.870 -0.027 0.000 1.097 268 L CA 1.509 56.316 54.840 -0.055 0.000 0.764 268 L CB -0.500 41.498 42.059 -0.101 0.000 0.900 268 L HN 0.812 nan 8.230 nan 0.000 0.436 269 A N -0.588 122.235 122.820 0.004 0.000 2.125 269 A HA -0.187 4.098 4.320 -0.058 0.000 0.219 269 A C 2.140 179.722 177.584 -0.003 0.000 1.156 269 A CA 1.090 53.127 52.037 0.000 0.000 0.671 269 A CB -0.301 18.706 19.000 0.011 0.000 0.794 269 A HN 0.525 nan 8.150 nan 0.000 0.459 270 Q N -0.813 118.988 119.800 0.001 0.000 2.389 270 Q HA 0.198 4.504 4.340 -0.058 0.000 0.204 270 Q C -0.085 175.904 176.000 -0.019 0.000 0.944 270 Q CA 0.145 55.947 55.803 -0.002 0.000 0.908 270 Q CB 0.018 28.764 28.738 0.014 0.000 1.002 270 Q HN 0.587 nan 8.270 nan 0.000 0.493 271 L N 2.095 123.300 121.223 -0.030 0.000 2.360 271 L HA 0.373 4.678 4.340 -0.058 0.000 0.271 271 L C -2.013 174.833 176.870 -0.040 0.000 1.057 271 L CA -2.333 52.483 54.840 -0.041 0.000 0.803 271 L CB 0.650 42.675 42.059 -0.057 0.000 1.207 271 L HN -0.059 nan 8.230 nan 0.000 0.445 272 P HA 0.063 nan 4.420 nan 0.000 0.272 272 P C 0.368 177.649 177.300 -0.031 0.000 1.223 272 P CA -0.277 62.801 63.100 -0.037 0.000 0.784 272 P CB 0.758 32.432 31.700 -0.044 0.000 0.923 273 T N 1.441 115.980 114.554 -0.025 0.000 2.620 273 T HA -0.226 4.089 4.350 -0.058 0.000 0.267 273 T C 1.459 176.148 174.700 -0.018 0.000 1.044 273 T CA 2.191 64.278 62.100 -0.021 0.000 1.161 273 T CB -0.548 68.311 68.868 -0.015 0.000 0.862 273 T HN 0.525 nan 8.240 nan 0.000 0.438 274 E N 0.903 121.096 120.200 -0.010 0.000 2.085 274 E HA -0.055 4.261 4.350 -0.058 0.000 0.194 274 E C 2.180 178.783 176.600 0.005 0.000 0.994 274 E CA 0.926 57.328 56.400 0.003 0.000 0.801 274 E CB -0.479 29.229 29.700 0.013 0.000 0.743 274 E HN 0.468 nan 8.360 nan 0.000 0.453 275 L N -0.359 120.862 121.223 -0.004 0.000 2.209 275 L HA 0.060 4.365 4.340 -0.058 0.000 0.207 275 L C 2.330 179.168 176.870 -0.053 0.000 1.094 275 L CA 0.738 55.571 54.840 -0.011 0.000 0.790 275 L CB -0.447 41.609 42.059 -0.005 0.000 0.932 275 L HN 0.129 nan 8.230 nan 0.000 0.447 276 A N 0.773 123.555 122.820 -0.063 0.000 1.877 276 A HA -0.207 4.078 4.320 -0.058 0.000 0.216 276 A C 2.455 179.981 177.584 -0.097 0.000 1.186 276 A CA 2.301 54.278 52.037 -0.099 0.000 0.620 276 A CB -0.989 17.968 19.000 -0.071 0.000 0.822 276 A HN 0.491 nan 8.150 nan 0.000 0.443 277 T N -3.566 110.956 114.554 -0.053 0.000 2.915 277 T HA -0.090 4.225 4.350 -0.058 0.000 0.269 277 T C 1.730 176.411 174.700 -0.033 0.000 1.071 277 T CA 1.950 64.028 62.100 -0.036 0.000 1.132 277 T CB -0.721 68.138 68.868 -0.015 0.000 0.878 277 T HN 0.307 nan 8.240 nan 0.000 0.479 278 T N 1.943 116.479 114.554 -0.030 0.000 2.770 278 T HA 0.239 4.554 4.350 -0.058 0.000 0.263 278 T C 2.507 177.181 174.700 -0.043 0.000 1.039 278 T CA 1.027 63.118 62.100 -0.015 0.000 1.142 278 T CB -0.740 68.134 68.868 0.010 0.000 0.868 278 T HN 0.567 nan 8.240 nan 0.000 0.435 279 A N 1.509 124.268 122.820 -0.101 0.000 1.933 279 A HA 0.144 4.429 4.320 -0.058 0.000 0.218 279 A C 2.585 180.047 177.584 -0.204 0.000 1.175 279 A CA 1.770 53.697 52.037 -0.184 0.000 0.628 279 A CB -1.004 17.797 19.000 -0.332 0.000 0.814 279 A HN 0.495 nan 8.150 nan 0.000 0.444 280 A N -0.659 122.055 122.820 -0.176 0.000 2.019 280 A HA 0.122 4.407 4.320 -0.058 0.000 0.219 280 A C 1.646 179.245 177.584 0.025 0.000 1.164 280 A CA 1.451 53.445 52.037 -0.072 0.000 0.644 280 A CB -0.382 18.593 19.000 -0.043 0.000 0.805 280 A HN 0.436 nan 8.150 nan 0.000 0.449 284 P HA 0.304 nan 4.420 nan 0.000 0.266 284 P C 1.075 178.349 177.300 -0.043 0.000 1.195 284 P CA 1.581 64.660 63.100 -0.036 0.000 0.768 284 P CB 1.156 32.838 31.700 -0.029 0.000 0.838 285 G N 1.533 110.262 108.800 -0.118 0.000 2.162 285 G HA2 -0.235 3.691 3.960 -0.058 0.000 0.260 285 G HA3 -0.235 3.691 3.960 -0.058 0.000 0.260 285 G C 0.081 175.057 174.900 0.128 0.000 0.976 285 G CA 0.010 45.079 45.100 -0.052 0.000 0.655 285 G HN 0.658 nan 8.290 nan 0.000 0.533 286 Q N -0.827 119.021 119.800 0.080 0.000 2.193 286 Q HA 0.773 5.078 4.340 -0.058 0.000 0.246 286 Q C 0.190 176.310 176.000 0.200 0.000 0.959 286 Q CA -0.705 55.175 55.803 0.129 0.000 0.904 286 Q CB 1.625 30.403 28.738 0.066 0.000 1.238 286 Q HN 0.340 nan 8.270 nan 0.000 0.469 287 L N 0.574 121.887 121.223 0.151 0.000 2.334 287 L HA 0.826 5.131 4.340 -0.058 0.000 0.272 287 L C -0.621 176.300 176.870 0.086 0.000 1.020 287 L CA -0.719 54.201 54.840 0.133 0.000 0.812 287 L CB 1.684 43.779 42.059 0.061 0.000 1.264 287 L HN 0.670 nan 8.230 nan 0.000 0.439 288 A N 1.217 124.091 122.820 0.090 0.000 2.515 288 A HA 0.941 5.226 4.320 -0.058 0.000 0.298 288 A C -0.241 177.393 177.584 0.083 0.000 1.059 288 A CA 0.070 52.150 52.037 0.073 0.000 0.698 288 A CB 1.761 20.799 19.000 0.063 0.000 1.289 288 A HN 0.993 nan 8.150 nan 0.000 0.404 289 G N 0.723 109.570 108.800 0.078 0.000 2.422 289 G HA2 0.235 4.160 3.960 -0.058 0.000 0.607 289 G HA3 0.235 4.160 3.960 -0.058 0.000 0.607 289 G C -3.202 171.719 174.900 0.035 0.000 1.270 289 G CA -0.324 44.833 45.100 0.094 0.000 0.992 289 G HN 0.969 nan 8.290 nan 0.000 0.499 290 P HA 0.462 nan 4.420 nan 0.000 0.271 290 P C -0.294 177.193 177.300 0.312 0.000 1.216 290 P CA -0.069 63.082 63.100 0.085 0.000 0.776 290 P CB 1.334 32.923 31.700 -0.185 0.000 0.881 291 V N 3.113 123.228 119.914 0.335 0.000 2.384 291 V HA 0.204 4.289 4.120 -0.058 0.000 0.287 291 V C 0.686 177.004 176.094 0.375 0.000 1.020 291 V CA -0.706 61.782 62.300 0.313 0.000 0.850 291 V CB 1.136 33.068 31.823 0.181 0.000 0.987 291 V HN 0.598 nan 8.190 nan 0.000 0.436 292 E N 5.172 125.570 120.200 0.330 0.000 2.360 292 E HA 0.461 4.776 4.350 -0.058 0.000 0.269 292 E C -0.617 175.943 176.600 -0.066 0.000 1.022 292 E CA -0.233 56.145 56.400 -0.036 0.000 0.887 292 E CB 0.830 30.493 29.700 -0.062 0.000 0.990 292 E HN 0.718 nan 8.360 nan 0.000 0.426 293 I N 0.350 120.832 120.570 -0.147 0.000 3.239 293 I HA 0.403 4.538 4.170 -0.058 0.000 0.314 293 I C 1.019 177.081 176.117 -0.091 0.000 1.126 293 I CA -1.277 59.987 61.300 -0.060 0.000 0.973 293 I CB 1.570 39.573 38.000 0.004 0.000 1.252 293 I HN 0.449 nan 8.210 nan 0.000 0.463 294 R N 1.663 122.132 120.500 -0.053 0.000 2.113 294 R HA -0.113 4.192 4.340 -0.058 0.000 0.244 294 R C 1.703 177.988 176.300 -0.026 0.000 1.142 294 R CA 2.126 58.199 56.100 -0.045 0.000 0.953 294 R CB -0.599 29.682 30.300 -0.031 0.000 0.860 294 R HN 0.951 nan 8.270 nan 0.000 0.438 295 G N -0.967 107.855 108.800 0.036 0.000 3.141 295 G HA2 0.355 4.280 3.960 -0.058 0.000 0.218 295 G HA3 0.355 4.280 3.960 -0.058 0.000 0.218 295 G C 0.358 175.378 174.900 0.200 0.000 1.170 295 G CA 0.438 45.619 45.100 0.135 0.000 0.769 295 G HN 0.576 nan 8.290 nan 0.000 0.546 296 G N -0.688 108.137 108.800 0.042 0.000 2.553 296 G HA2 0.324 4.249 3.960 -0.058 0.000 0.106 296 G HA3 0.324 4.249 3.960 -0.058 0.000 0.106 296 G C -1.551 173.089 174.900 -0.432 0.000 1.126 296 G CA -0.910 44.093 45.100 -0.163 0.000 1.075 296 G HN 0.150 nan 8.290 nan 0.000 0.472 297 F N 0.674 120.670 119.950 0.077 0.000 2.588 297 F HA 0.799 5.299 4.527 -0.044 0.000 0.310 297 F C 0.257 176.154 175.800 0.163 0.000 1.082 297 F CA -0.639 57.436 58.000 0.124 0.000 0.929 297 F CB 2.786 41.831 39.000 0.075 0.000 1.254 297 F HN 0.408 nan 8.300 nan 0.000 0.455 298 S N 2.313 118.243 115.700 0.383 0.000 2.542 298 S HA 0.739 5.174 4.470 -0.058 0.000 0.293 298 S C -0.931 173.806 174.600 0.228 0.000 1.089 298 S CA -0.637 57.751 58.200 0.313 0.000 0.961 298 S CB 1.684 65.057 63.200 0.289 0.000 1.062 298 S HN 0.393 nan 8.310 nan 0.000 0.483 299 I N 2.856 123.548 120.570 0.204 0.000 2.404 299 I HA 0.449 4.584 4.170 -0.058 0.000 0.293 299 I C -0.903 175.386 176.117 0.286 0.000 0.992 299 I CA -0.553 60.861 61.300 0.190 0.000 1.149 299 I CB 1.212 39.292 38.000 0.132 0.000 1.315 299 I HN 0.301 nan 8.210 nan 0.000 0.446 300 L N 5.855 127.211 121.223 0.223 0.000 2.330 300 L HA 0.504 4.809 4.340 -0.058 0.000 0.271 300 L C -1.283 175.670 176.870 0.138 0.000 1.013 300 L CA -1.010 53.936 54.840 0.177 0.000 0.816 300 L CB 1.914 44.025 42.059 0.085 0.000 1.287 300 L HN 0.434 nan 8.230 nan 0.000 0.435 301 Y N 2.701 122.847 120.300 -0.256 0.000 2.331 301 Y HA 0.388 4.910 4.550 -0.047 0.000 0.326 301 Y C -1.095 174.618 175.900 -0.313 0.000 1.020 301 Y CA -1.403 56.441 58.100 -0.426 0.000 1.136 301 Y CB 1.657 39.446 38.460 -1.118 0.000 1.157 301 Y HN 0.376 nan 8.280 nan 0.000 0.444 302 L N 8.252 129.266 121.223 -0.347 0.000 2.401 302 L HA 0.326 4.631 4.340 -0.058 0.000 0.283 302 L C 0.419 176.905 176.870 -0.640 0.000 1.151 302 L CA 0.715 55.340 54.840 -0.358 0.000 0.942 302 L CB -0.477 41.502 42.059 -0.134 0.000 1.283 302 L HN 0.843 nan 8.230 nan 0.000 0.442 303 I N 1.612 121.744 120.570 -0.730 0.000 2.202 303 I HA -0.037 4.098 4.170 -0.058 0.000 0.242 303 I C 0.531 176.391 176.117 -0.428 0.000 1.091 303 I CA 0.976 61.853 61.300 -0.705 0.000 1.368 303 I CB -0.013 37.651 38.000 -0.561 0.000 1.058 303 I HN 0.582 nan 8.210 nan 0.000 0.410 304 D N -0.507 119.655 120.400 -0.397 0.000 2.615 304 D HA 0.417 5.022 4.640 -0.058 0.000 0.267 304 D C -1.245 174.968 176.300 -0.145 0.000 1.236 304 D CA -0.595 53.258 54.000 -0.244 0.000 0.839 304 D CB 2.155 42.795 40.800 -0.267 0.000 1.380 304 D HN -0.142 nan 8.370 nan 0.000 0.433 305 K N 0.832 121.288 120.400 0.093 0.000 2.557 305 K HA 0.563 4.848 4.320 -0.058 0.000 0.257 305 K C -1.358 175.305 176.600 0.106 0.000 0.933 305 K CA -0.714 55.624 56.287 0.085 0.000 0.820 305 K CB 1.923 34.366 32.500 -0.095 0.000 1.330 305 K HN 0.549 nan 8.250 nan 0.000 0.432 306 R N 1.826 122.324 120.500 -0.004 0.000 2.707 306 R HA 0.508 4.814 4.340 -0.058 0.000 0.272 306 R C -1.423 174.768 176.300 -0.181 0.000 1.011 306 R CA -0.897 55.113 56.100 -0.149 0.000 0.893 306 R CB 2.063 32.112 30.300 -0.420 0.000 1.233 306 R HN 0.788 nan 8.270 nan 0.000 0.464 307 E N 0.530 120.676 120.200 -0.089 0.000 2.454 307 E HA 0.705 5.020 4.350 -0.058 0.000 0.279 307 E C -0.967 175.646 176.600 0.022 0.000 1.029 307 E CA -1.080 55.272 56.400 -0.080 0.000 0.831 307 E CB 2.066 31.711 29.700 -0.091 0.000 1.405 307 E HN 1.015 nan 8.360 nan 0.000 0.463 308 G N 0.059 108.826 108.800 -0.054 0.000 2.435 308 G HA2 0.023 3.948 3.960 -0.058 0.000 0.603 308 G HA3 0.023 3.948 3.960 -0.058 0.000 0.603 308 G C -0.807 174.015 174.900 -0.130 0.000 1.496 308 G CA -0.394 44.702 45.100 -0.007 0.000 0.896 308 G HN 0.592 nan 8.290 nan 0.000 0.657 309 H N 0.319 119.276 119.070 -0.188 0.000 2.548 309 H HA 0.185 4.707 4.556 -0.058 0.000 0.268 309 H C 0.705 175.635 175.328 -0.663 0.000 0.975 309 H CA 1.249 57.036 56.048 -0.435 0.000 1.195 309 H CB 0.282 29.691 29.762 -0.588 0.000 1.397 309 H HN 0.530 nan 8.280 nan 0.000 0.572 310 H N -0.758 118.389 119.070 0.128 0.000 2.658 310 H HA 0.076 4.597 4.556 -0.058 0.000 0.337 310 H C 0.617 175.936 175.328 -0.015 0.000 1.009 310 H CA -0.407 55.647 56.048 0.009 0.000 1.231 310 H CB 1.210 30.836 29.762 -0.225 0.000 1.508 310 H HN 0.312 nan 8.280 nan 0.000 0.517 311 H N 3.889 123.017 119.070 0.096 0.000 2.423 311 H HA -0.124 4.397 4.556 -0.058 0.000 0.297 311 H C 1.555 176.940 175.328 0.096 0.000 1.075 311 H CA 1.511 57.629 56.048 0.116 0.000 1.342 311 H CB 0.308 30.110 29.762 0.067 0.000 1.395 311 H HN 0.752 nan 8.280 nan 0.000 0.530 312 H N -1.013 118.119 119.070 0.103 0.000 2.563 312 H HA -0.047 4.474 4.556 -0.058 0.000 0.272 312 H C 0.860 176.175 175.328 -0.022 0.000 1.005 312 H CA 0.669 56.743 56.048 0.043 0.000 1.171 312 H CB -0.850 28.913 29.762 0.001 0.000 1.351 312 H HN 0.565 nan 8.280 nan 0.000 0.602 313 H N -0.007 118.743 119.070 -0.533 0.000 2.548 313 H HA 0.082 4.603 4.556 -0.058 0.000 0.268 313 H C 0.383 175.400 175.328 -0.519 0.000 0.975 313 H CA -0.051 55.661 56.048 -0.560 0.000 1.195 313 H CB 0.442 29.891 29.762 -0.522 0.000 1.397 313 H HN 0.470 nan 8.280 nan 0.000 0.572 314 H N 0.000 118.981 119.070 -0.149 0.000 2.539 314 H HA 0.000 4.521 4.556 -0.058 0.000 0.296 314 H CA 0.000 55.947 56.048 -0.168 0.000 1.023 314 H CB 0.000 29.611 29.762 -0.252 0.000 1.292 314 H HN 0.000 nan 8.280 nan 0.000 0.496