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 3l28_1_E DATA FIRST_RESID 222 DATA SEQUENCE KDLRNIXYDH LPGFGTAFHQ LVQVICKLGK DXXXLDIIHA EFQASLAEGD DATA SEQUENCE SPQCALIQIT KRVPIFQDAA PPVIHIRSRG DIPRACQKSL RPVPPSPKID DATA SEQUENCE RGWVCVFQLQ DGKTLGLAI 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 222 K HA 0.000 nan 4.320 nan 0.000 0.191 222 K C 0.000 176.551 176.600 -0.082 0.000 0.988 222 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 222 K CB 0.000 32.466 32.500 -0.056 0.000 1.064 223 D N 1.852 122.206 120.400 -0.076 0.000 2.378 223 D HA -0.086 4.503 4.640 -0.085 0.000 0.227 223 D C 1.505 177.762 176.300 -0.072 0.000 1.012 223 D CA 0.107 54.064 54.000 -0.071 0.000 0.905 223 D CB 0.206 40.973 40.800 -0.056 0.000 0.895 223 D HN 0.349 nan 8.370 nan 0.000 0.532 224 L N 0.627 121.797 121.223 -0.089 0.000 2.056 224 L HA -0.034 4.256 4.340 -0.085 0.000 0.207 224 L C 2.187 179.009 176.870 -0.081 0.000 1.078 224 L CA 1.473 56.271 54.840 -0.070 0.000 0.749 224 L CB -0.524 41.495 42.059 -0.066 0.000 0.901 224 L HN -0.025 nan 8.230 nan 0.000 0.433 225 R N -0.126 120.311 120.500 -0.106 0.000 2.096 225 R HA -0.159 4.130 4.340 -0.085 0.000 0.235 225 R C 1.705 177.907 176.300 -0.163 0.000 1.127 225 R CA 1.706 57.719 56.100 -0.146 0.000 0.968 225 R CB -0.674 29.502 30.300 -0.207 0.000 0.861 225 R HN 0.516 nan 8.270 nan 0.000 0.440 226 N N 0.917 119.531 118.700 -0.142 0.000 2.244 226 N HA -0.055 4.634 4.740 -0.085 0.000 0.183 226 N C 1.224 176.767 175.510 0.054 0.000 1.016 226 N CA 0.743 53.750 53.050 -0.071 0.000 0.866 226 N CB -0.090 38.362 38.487 -0.058 0.000 0.980 226 N HN 0.231 nan 8.380 nan 0.000 0.430 230 D N -0.064 120.428 120.400 0.153 0.000 2.218 230 D HA -0.104 4.485 4.640 -0.085 0.000 0.204 230 D C 1.215 177.462 176.300 -0.088 0.000 0.976 230 D CA 1.740 55.749 54.000 0.015 0.000 0.853 230 D CB -0.114 40.661 40.800 -0.042 0.000 0.939 230 D HN 0.505 nan 8.370 nan 0.000 0.481 231 H N -1.164 117.944 119.070 0.063 0.000 2.548 231 H HA 0.281 4.786 4.556 -0.085 0.000 0.265 231 H C 0.002 175.328 175.328 -0.004 0.000 0.969 231 H CA 0.248 56.327 56.048 0.051 0.000 1.155 231 H CB 0.263 30.107 29.762 0.137 0.000 1.394 231 H HN 0.021 nan 8.280 nan 0.000 0.570 232 L N 2.164 123.418 121.223 0.052 0.000 2.366 232 L HA 0.372 4.662 4.340 -0.085 0.000 0.266 232 L C -2.498 174.361 176.870 -0.018 0.000 1.010 232 L CA -2.214 52.624 54.840 -0.003 0.000 0.879 232 L CB 1.652 43.684 42.059 -0.045 0.000 1.228 232 L HN -0.095 nan 8.230 nan 0.000 0.439 233 P HA 0.458 nan 4.420 nan 0.000 0.275 233 P C 0.173 177.331 177.300 -0.238 0.000 1.228 233 P CA 0.074 63.082 63.100 -0.153 0.000 0.786 233 P CB 1.285 32.931 31.700 -0.090 0.000 0.927 234 G N 0.649 109.180 108.800 -0.449 0.000 2.570 234 G HA2 0.093 4.002 3.960 -0.085 0.000 0.686 234 G HA3 0.093 4.002 3.960 -0.085 0.000 0.686 234 G C -1.664 172.631 174.900 -1.007 0.000 1.257 234 G CA -0.990 43.828 45.100 -0.469 0.000 0.846 234 G HN 0.284 nan 8.290 nan 0.000 0.627 235 F N 0.117 119.847 119.950 -0.367 0.000 2.556 235 F HA 0.598 5.073 4.527 -0.085 0.000 0.314 235 F C 1.047 176.673 175.800 -0.290 0.000 1.106 235 F CA 0.480 58.228 58.000 -0.419 0.000 0.911 235 F CB 2.377 41.285 39.000 -0.154 0.000 1.190 235 F HN 1.901 nan 8.300 nan 0.000 0.448 236 G N 1.344 110.095 108.800 -0.082 0.000 2.198 236 G HA2 -0.234 3.675 3.960 -0.085 0.000 0.260 236 G HA3 -0.234 3.675 3.960 -0.085 0.000 0.260 236 G C 0.059 174.963 174.900 0.007 0.000 1.025 236 G CA 0.310 45.430 45.100 0.033 0.000 0.769 236 G HN 0.959 nan 8.290 nan 0.000 0.507 237 T N -3.599 110.916 114.554 -0.065 0.000 2.824 237 T HA 0.756 5.056 4.350 -0.085 0.000 0.277 237 T C 1.816 176.566 174.700 0.083 0.000 0.975 237 T CA 0.393 62.498 62.100 0.009 0.000 0.966 237 T CB 1.626 70.493 68.868 -0.002 0.000 1.054 237 T HN 1.339 nan 8.240 nan 0.000 0.533 238 A N 0.225 123.073 122.820 0.046 0.000 1.908 238 A HA 0.059 4.329 4.320 -0.085 0.000 0.218 238 A C 1.915 179.449 177.584 -0.083 0.000 1.181 238 A CA 1.246 53.255 52.037 -0.046 0.000 0.627 238 A CB -1.230 17.662 19.000 -0.181 0.000 0.818 238 A HN 0.784 nan 8.150 nan 0.000 0.445 239 F N -0.809 119.173 119.950 0.053 0.000 2.325 239 F HA -0.055 4.425 4.527 -0.079 0.000 0.299 239 F C 2.384 178.209 175.800 0.040 0.000 1.090 239 F CA 1.258 59.282 58.000 0.039 0.000 1.392 239 F CB -0.429 38.586 39.000 0.024 0.000 1.053 239 F HN 0.372 nan 8.300 nan 0.000 0.521 240 H N -0.960 118.144 119.070 0.057 0.000 2.357 240 H HA -0.184 4.321 4.556 -0.086 0.000 0.301 240 H C 2.112 177.494 175.328 0.090 0.000 1.082 240 H CA 1.588 57.587 56.048 -0.083 0.000 1.342 240 H CB 0.037 29.678 29.762 -0.202 0.000 1.389 240 H HN 0.207 nan 8.280 nan 0.000 0.511 241 Q N 0.967 120.893 119.800 0.211 0.000 2.167 241 Q HA -0.107 4.182 4.340 -0.085 0.000 0.202 241 Q C 2.222 178.292 176.000 0.116 0.000 0.970 241 Q CA 0.775 56.679 55.803 0.169 0.000 0.855 241 Q CB -0.228 28.598 28.738 0.146 0.000 0.911 241 Q HN 0.295 nan 8.270 nan 0.000 0.438 242 L N -0.817 120.457 121.223 0.084 0.000 2.141 242 L HA -0.056 4.233 4.340 -0.085 0.000 0.209 242 L C 1.901 178.826 176.870 0.092 0.000 1.094 242 L CA 1.226 56.103 54.840 0.062 0.000 0.763 242 L CB -0.472 41.599 42.059 0.019 0.000 0.908 242 L HN 0.123 nan 8.230 nan 0.000 0.437 243 V N -0.370 119.614 119.914 0.118 0.000 2.295 243 V HA -0.330 3.739 4.120 -0.085 0.000 0.246 243 V C 2.533 178.694 176.094 0.112 0.000 1.049 243 V CA 2.048 64.413 62.300 0.108 0.000 1.024 243 V CB -0.663 31.267 31.823 0.177 0.000 0.648 243 V HN 0.555 nan 8.190 nan 0.000 0.447 244 Q N -0.612 119.280 119.800 0.153 0.000 2.084 244 Q HA -0.170 4.120 4.340 -0.085 0.000 0.202 244 Q C 2.338 178.389 176.000 0.086 0.000 0.978 244 Q CA 1.806 57.677 55.803 0.113 0.000 0.844 244 Q CB -0.336 28.487 28.738 0.142 0.000 0.898 244 Q HN 0.547 nan 8.270 nan 0.000 0.426 245 V N 0.887 120.856 119.914 0.093 0.000 2.307 245 V HA -0.233 3.836 4.120 -0.085 0.000 0.245 245 V C 2.134 178.316 176.094 0.147 0.000 1.045 245 V CA 1.457 63.814 62.300 0.096 0.000 1.024 245 V CB -0.389 31.486 31.823 0.087 0.000 0.651 245 V HN 0.326 nan 8.190 nan 0.000 0.449 246 I N -0.608 120.059 120.570 0.162 0.000 2.179 246 I HA -0.283 3.836 4.170 -0.085 0.000 0.242 246 I C 2.558 178.791 176.117 0.194 0.000 1.088 246 I CA 1.555 63.001 61.300 0.243 0.000 1.357 246 I CB -0.429 37.627 38.000 0.094 0.000 1.051 246 I HN 0.355 nan 8.210 nan 0.000 0.409 247 C N 0.391 119.749 119.300 0.096 0.000 2.446 247 C HA -0.157 4.252 4.460 -0.085 0.000 0.277 247 C C 2.834 177.851 174.990 0.044 0.000 1.275 247 C CA 0.833 59.883 59.018 0.053 0.000 1.727 247 C CB -0.853 26.891 27.740 0.007 0.000 2.010 247 C HN 0.439 nan 8.230 nan 0.000 0.486 248 K N 0.438 120.865 120.400 0.044 0.000 2.025 248 K HA -0.142 4.127 4.320 -0.085 0.000 0.207 248 K C 1.876 178.485 176.600 0.015 0.000 1.049 248 K CA 1.218 57.520 56.287 0.025 0.000 0.933 248 K CB -0.353 32.162 32.500 0.026 0.000 0.714 248 K HN 0.306 nan 8.250 nan 0.000 0.438 249 L N 0.970 122.207 121.223 0.024 0.000 2.362 249 L HA 0.024 4.313 4.340 -0.085 0.000 0.219 249 L C 1.834 178.671 176.870 -0.056 0.000 1.134 249 L CA 1.564 56.380 54.840 -0.040 0.000 0.807 249 L CB -0.588 41.423 42.059 -0.079 0.000 0.927 249 L HN 0.301 nan 8.230 nan 0.000 0.447 250 G N -0.718 108.100 108.800 0.030 0.000 2.404 250 G HA2 -0.243 3.666 3.960 -0.085 0.000 0.215 250 G HA3 -0.243 3.666 3.960 -0.085 0.000 0.215 250 G C 1.708 176.610 174.900 0.005 0.000 1.174 250 G CA 0.703 45.828 45.100 0.041 0.000 0.780 250 G HN 0.371 nan 8.290 nan 0.000 0.537 251 K N 0.362 120.761 120.400 -0.000 0.000 1.984 251 K HA -0.006 4.263 4.320 -0.085 0.000 0.209 251 K C 0.728 177.316 176.600 -0.020 0.000 1.046 251 K CA 1.015 57.297 56.287 -0.009 0.000 0.934 251 K CB -0.127 32.367 32.500 -0.009 0.000 0.717 251 K HN 0.243 nan 8.250 nan 0.000 0.438 257 D N 1.099 121.536 120.400 0.062 0.000 2.369 257 D HA 0.129 4.718 4.640 -0.085 0.000 0.211 257 D C 1.658 178.034 176.300 0.127 0.000 1.077 257 D CA 0.458 54.512 54.000 0.091 0.000 0.842 257 D CB 0.570 41.403 40.800 0.055 0.000 0.947 257 D HN 0.581 nan 8.370 nan 0.000 0.509 258 I N -1.841 118.789 120.570 0.100 0.000 2.546 258 I HA -0.101 4.018 4.170 -0.085 0.000 0.255 258 I C 1.841 178.026 176.117 0.113 0.000 1.163 258 I CA 0.688 62.045 61.300 0.096 0.000 1.457 258 I CB -0.297 37.750 38.000 0.078 0.000 1.092 258 I HN -0.181 nan 8.210 nan 0.000 0.434 259 I N 1.407 122.058 120.570 0.135 0.000 2.202 259 I HA -0.273 3.846 4.170 -0.085 0.000 0.242 259 I C 2.750 178.960 176.117 0.155 0.000 1.091 259 I CA 1.891 63.276 61.300 0.141 0.000 1.368 259 I CB -1.797 36.291 38.000 0.146 0.000 1.058 259 I HN 0.506 nan 8.210 nan 0.000 0.410 260 H N 1.364 120.474 119.070 0.067 0.000 2.387 260 H HA -0.089 4.416 4.556 -0.085 0.000 0.299 260 H C 2.118 177.518 175.328 0.119 0.000 1.090 260 H CA 1.646 57.743 56.048 0.081 0.000 1.332 260 H CB 0.515 30.304 29.762 0.046 0.000 1.386 260 H HN 0.264 nan 8.280 nan 0.000 0.516 261 A N 1.082 123.941 122.820 0.065 0.000 1.898 261 A HA -0.137 4.132 4.320 -0.085 0.000 0.216 261 A C 2.310 179.883 177.584 -0.018 0.000 1.181 261 A CA 1.439 53.475 52.037 -0.001 0.000 0.620 261 A CB -0.390 18.641 19.000 0.051 0.000 0.819 261 A HN 0.558 nan 8.150 nan 0.000 0.442 262 E N -1.464 118.753 120.200 0.029 0.000 2.106 262 E HA -0.149 4.150 4.350 -0.085 0.000 0.192 262 E C 1.735 178.338 176.600 0.004 0.000 0.984 262 E CA 1.128 57.538 56.400 0.017 0.000 0.806 262 E CB -0.237 29.488 29.700 0.041 0.000 0.750 262 E HN 0.692 nan 8.360 nan 0.000 0.458 263 F N 2.046 121.925 119.950 -0.118 0.000 2.075 263 F HA -0.213 4.262 4.527 -0.085 0.000 0.297 263 F C 2.362 178.045 175.800 -0.195 0.000 1.113 263 F CA 1.475 59.385 58.000 -0.150 0.000 1.218 263 F CB -0.007 38.908 39.000 -0.142 0.000 0.984 263 F HN -0.119 nan 8.300 nan 0.000 0.472 264 Q N 0.297 119.973 119.800 -0.206 0.000 2.224 264 Q HA -0.087 4.203 4.340 -0.085 0.000 0.203 264 Q C 2.388 178.238 176.000 -0.250 0.000 0.970 264 Q CA 1.238 56.865 55.803 -0.293 0.000 0.865 264 Q CB -0.725 27.879 28.738 -0.223 0.000 0.922 264 Q HN 0.568 nan 8.270 nan 0.000 0.445 265 A N 0.185 122.894 122.820 -0.185 0.000 1.897 265 A HA -0.087 4.182 4.320 -0.085 0.000 0.215 265 A C 2.443 179.927 177.584 -0.167 0.000 1.181 265 A CA 1.419 53.373 52.037 -0.139 0.000 0.620 265 A CB -0.368 18.580 19.000 -0.087 0.000 0.821 265 A HN 0.275 nan 8.150 nan 0.000 0.443 266 S N 0.074 115.649 115.700 -0.209 0.000 2.370 266 S HA -0.122 4.298 4.470 -0.085 0.000 0.226 266 S C 1.829 176.268 174.600 -0.269 0.000 1.033 266 S CA 1.455 59.523 58.200 -0.220 0.000 1.011 266 S CB -0.471 62.591 63.200 -0.231 0.000 0.852 266 S HN 0.509 nan 8.310 nan 0.000 0.457 267 L N 0.976 121.963 121.223 -0.394 0.000 2.046 267 L HA -0.151 4.138 4.340 -0.085 0.000 0.208 267 L C 2.759 179.503 176.870 -0.211 0.000 1.077 267 L CA 1.302 55.926 54.840 -0.360 0.000 0.747 267 L CB -0.704 41.059 42.059 -0.494 0.000 0.896 267 L HN 0.337 nan 8.230 nan 0.000 0.432 268 A N -0.740 121.972 122.820 -0.179 0.000 2.070 268 A HA -0.154 4.115 4.320 -0.085 0.000 0.220 268 A C 2.050 179.577 177.584 -0.096 0.000 1.159 268 A CA 1.204 53.172 52.037 -0.114 0.000 0.656 268 A CB -0.255 18.687 19.000 -0.095 0.000 0.800 268 A HN 0.343 nan 8.150 nan 0.000 0.453 269 E N -1.287 118.847 120.200 -0.110 0.000 2.481 269 E HA 0.119 4.418 4.350 -0.085 0.000 0.195 269 E C 1.231 177.779 176.600 -0.086 0.000 1.047 269 E CA 0.748 57.095 56.400 -0.088 0.000 0.867 269 E CB -0.089 29.559 29.700 -0.088 0.000 0.858 269 E HN 0.809 nan 8.360 nan 0.000 0.513 270 G N 2.056 110.794 108.800 -0.103 0.000 2.144 270 G HA2 -0.178 3.731 3.960 -0.085 0.000 0.218 270 G HA3 -0.178 3.731 3.960 -0.085 0.000 0.218 270 G C -0.362 174.475 174.900 -0.104 0.000 0.988 270 G CA -0.078 44.967 45.100 -0.092 0.000 0.659 270 G HN 0.149 nan 8.290 nan 0.000 0.522 271 D N 1.308 121.627 120.400 -0.135 0.000 2.372 271 D HA 0.482 5.071 4.640 -0.085 0.000 0.243 271 D C 1.226 177.427 176.300 -0.164 0.000 1.121 271 D CA 0.710 54.623 54.000 -0.146 0.000 0.898 271 D CB 1.274 41.971 40.800 -0.171 0.000 1.202 271 D HN 0.545 nan 8.370 nan 0.000 0.428 272 S N 1.623 117.236 115.700 -0.146 0.000 2.572 272 S HA 0.166 4.585 4.470 -0.085 0.000 0.279 272 S C -1.817 172.665 174.600 -0.195 0.000 1.341 272 S CA -0.984 57.124 58.200 -0.155 0.000 1.043 272 S CB 1.329 64.440 63.200 -0.149 0.000 0.887 272 S HN 0.155 nan 8.310 nan 0.000 0.516 273 P HA -0.136 nan 4.420 nan 0.000 0.216 273 P C 1.355 178.582 177.300 -0.121 0.000 1.150 273 P CA 1.257 64.278 63.100 -0.132 0.000 0.843 273 P CB -0.003 31.706 31.700 0.016 0.000 0.787 274 Q N -1.229 118.375 119.800 -0.327 0.000 2.061 274 Q HA -0.186 4.103 4.340 -0.085 0.000 0.204 274 Q C 2.407 178.245 176.000 -0.269 0.000 0.984 274 Q CA 1.755 57.159 55.803 -0.665 0.000 0.846 274 Q CB -1.615 26.428 28.738 -1.158 0.000 0.902 274 Q HN 0.276 nan 8.270 nan 0.000 0.421 275 C N 0.179 119.369 119.300 -0.183 0.000 2.429 275 C HA -0.065 4.345 4.460 -0.085 0.000 0.277 275 C C 2.747 177.702 174.990 -0.058 0.000 1.262 275 C CA 0.956 59.923 59.018 -0.085 0.000 1.733 275 C CB -1.221 26.462 27.740 -0.094 0.000 2.010 275 C HN 0.594 nan 8.230 nan 0.000 0.483 276 A N 0.346 123.110 122.820 -0.093 0.000 1.940 276 A HA -0.095 4.175 4.320 -0.085 0.000 0.219 276 A C 2.208 179.843 177.584 0.085 0.000 1.176 276 A CA 1.967 53.961 52.037 -0.072 0.000 0.631 276 A CB -0.677 18.143 19.000 -0.299 0.000 0.814 276 A HN 0.709 nan 8.150 nan 0.000 0.446 277 L N -0.522 120.780 121.223 0.130 0.000 2.109 277 L HA -0.128 4.162 4.340 -0.085 0.000 0.207 277 L C 2.295 179.185 176.870 0.033 0.000 1.086 277 L CA 0.537 55.450 54.840 0.122 0.000 0.760 277 L CB -0.419 41.755 42.059 0.191 0.000 0.910 277 L HN 0.293 nan 8.230 nan 0.000 0.437 278 I N -0.373 120.236 120.570 0.064 0.000 2.315 278 I HA -0.222 3.898 4.170 -0.085 0.000 0.248 278 I C 2.615 178.708 176.117 -0.041 0.000 1.117 278 I CA 1.272 62.584 61.300 0.020 0.000 1.404 278 I CB -1.125 36.911 38.000 0.060 0.000 1.071 278 I HN 0.374 nan 8.210 nan 0.000 0.419 279 Q N 0.355 120.135 119.800 -0.033 0.000 2.170 279 Q HA -0.100 4.189 4.340 -0.085 0.000 0.203 279 Q C 2.425 178.385 176.000 -0.066 0.000 0.976 279 Q CA 1.246 57.024 55.803 -0.041 0.000 0.858 279 Q CB -0.181 28.535 28.738 -0.036 0.000 0.907 279 Q HN 0.515 nan 8.270 nan 0.000 0.433 280 I N 0.836 121.346 120.570 -0.101 0.000 2.226 280 I HA -0.252 3.867 4.170 -0.085 0.000 0.245 280 I C 2.368 178.215 176.117 -0.450 0.000 1.100 280 I CA 1.701 62.886 61.300 -0.191 0.000 1.374 280 I CB -0.330 37.562 38.000 -0.180 0.000 1.057 280 I HN 0.260 nan 8.210 nan 0.000 0.413 281 T N -2.270 111.977 114.554 -0.511 0.000 3.035 281 T HA -0.060 4.239 4.350 -0.085 0.000 0.268 281 T C 1.728 176.360 174.700 -0.114 0.000 1.109 281 T CA 0.786 62.548 62.100 -0.563 0.000 1.119 281 T CB -0.055 68.613 68.868 -0.334 0.000 0.900 281 T HN 0.294 nan 8.240 nan 0.000 0.503 282 K N -0.055 120.304 120.400 -0.067 0.000 2.190 282 K HA 0.249 4.518 4.320 -0.085 0.000 0.202 282 K C 2.796 179.421 176.600 0.041 0.000 1.045 282 K CA -0.027 56.265 56.287 0.009 0.000 0.976 282 K CB 0.184 32.681 32.500 -0.004 0.000 0.849 282 K HN 0.062 nan 8.250 nan 0.000 0.468 283 R N 0.850 121.368 120.500 0.029 0.000 2.062 283 R HA 0.060 4.349 4.340 -0.085 0.000 0.226 283 R C 0.734 177.090 176.300 0.094 0.000 1.125 283 R CA 0.546 56.675 56.100 0.048 0.000 0.966 283 R CB -0.603 29.715 30.300 0.030 0.000 0.861 283 R HN -0.018 nan 8.270 nan 0.000 0.433 284 V N 4.454 124.457 119.914 0.149 0.000 2.485 284 V HA 0.004 4.073 4.120 -0.085 0.000 0.287 284 V C -1.423 174.817 176.094 0.243 0.000 1.022 284 V CA -0.556 61.885 62.300 0.235 0.000 1.067 284 V CB 0.961 33.022 31.823 0.397 0.000 0.967 284 V HN 0.101 nan 8.190 nan 0.000 0.479 285 P HA -0.132 nan 4.420 nan 0.000 0.220 285 P C 1.437 178.761 177.300 0.040 0.000 1.144 285 P CA 1.024 64.170 63.100 0.077 0.000 0.800 285 P CB 0.172 31.898 31.700 0.043 0.000 0.772 286 I N -1.843 118.718 120.570 -0.015 0.000 2.179 286 I HA -0.206 3.913 4.170 -0.085 0.000 0.242 286 I C 1.847 177.840 176.117 -0.207 0.000 1.088 286 I CA 1.614 62.797 61.300 -0.195 0.000 1.357 286 I CB -1.151 36.590 38.000 -0.433 0.000 1.051 286 I HN -0.139 nan 8.210 nan 0.000 0.409 287 F N 0.211 120.174 119.950 0.022 0.000 2.699 287 F HA -0.055 4.418 4.527 -0.089 0.000 0.298 287 F C 2.387 178.204 175.800 0.027 0.000 1.154 287 F CA 0.506 58.522 58.000 0.026 0.000 1.457 287 F CB -0.823 38.196 39.000 0.031 0.000 1.106 287 F HN 0.114 nan 8.300 nan 0.000 0.585 288 Q N -0.206 119.691 119.800 0.163 0.000 2.181 288 Q HA -0.237 4.053 4.340 -0.085 0.000 0.205 288 Q C 1.055 177.100 176.000 0.076 0.000 0.980 288 Q CA 1.767 57.634 55.803 0.106 0.000 0.862 288 Q CB -0.086 28.696 28.738 0.073 0.000 0.905 288 Q HN 0.331 nan 8.270 nan 0.000 0.429 289 D N -1.773 118.658 120.400 0.052 0.000 2.525 289 D HA 0.173 4.762 4.640 -0.085 0.000 0.231 289 D C -0.866 175.448 176.300 0.023 0.000 1.216 289 D CA -0.050 53.970 54.000 0.034 0.000 0.813 289 D CB 0.517 41.325 40.800 0.014 0.000 1.108 289 D HN 0.130 nan 8.370 nan 0.000 0.524 290 A N 0.709 123.541 122.820 0.021 0.000 2.488 290 A HA 0.581 4.850 4.320 -0.085 0.000 0.249 290 A C 0.536 178.148 177.584 0.046 0.000 1.083 290 A CA 0.192 52.228 52.037 -0.002 0.000 0.768 290 A CB 0.207 19.163 19.000 -0.073 0.000 1.017 290 A HN 0.275 nan 8.150 nan 0.000 0.496 291 A N 4.689 127.521 122.820 0.019 0.000 2.304 291 A HA 0.756 5.025 4.320 -0.085 0.000 0.301 291 A C -2.243 175.357 177.584 0.025 0.000 1.132 291 A CA -1.785 50.265 52.037 0.021 0.000 0.819 291 A CB 0.095 19.089 19.000 -0.009 0.000 1.094 291 A HN 0.705 nan 8.150 nan 0.000 0.492 292 P HA 0.232 nan 4.420 nan 0.000 0.269 292 P C -2.608 174.674 177.300 -0.030 0.000 1.209 292 P CA -0.842 62.269 63.100 0.019 0.000 0.776 292 P CB -0.183 31.534 31.700 0.029 0.000 0.876 293 P HA 0.092 nan 4.420 nan 0.000 0.274 293 P C -0.627 176.607 177.300 -0.110 0.000 1.231 293 P CA -0.075 62.993 63.100 -0.053 0.000 0.790 293 P CB 0.519 32.197 31.700 -0.035 0.000 0.951 294 V N 3.411 123.271 119.914 -0.091 0.000 2.394 294 V HA 0.302 4.372 4.120 -0.085 0.000 0.282 294 V C 0.603 176.612 176.094 -0.141 0.000 1.031 294 V CA -0.439 61.763 62.300 -0.163 0.000 0.881 294 V CB 0.786 32.519 31.823 -0.150 0.000 0.982 294 V HN 0.358 nan 8.190 nan 0.000 0.451 295 I N 4.617 125.055 120.570 -0.221 0.000 2.328 295 I HA 0.358 4.478 4.170 -0.085 0.000 0.287 295 I C -0.400 175.699 176.117 -0.029 0.000 1.012 295 I CA -0.470 60.793 61.300 -0.062 0.000 1.195 295 I CB 0.828 38.791 38.000 -0.063 0.000 1.350 295 I HN 0.622 nan 8.210 nan 0.000 0.464 296 H N 6.983 126.101 119.070 0.080 0.000 2.668 296 H HA 0.547 5.054 4.556 -0.082 0.000 0.303 296 H C -0.113 175.274 175.328 0.099 0.000 1.074 296 H CA -0.105 55.992 56.048 0.082 0.000 1.406 296 H CB 0.617 30.407 29.762 0.046 0.000 1.442 296 H HN 0.494 nan 8.280 nan 0.000 0.482 297 I N -0.964 119.713 120.570 0.179 0.000 3.264 297 I HA 0.502 4.622 4.170 -0.085 0.000 0.315 297 I C 0.685 176.852 176.117 0.084 0.000 1.154 297 I CA -1.393 59.981 61.300 0.124 0.000 0.962 297 I CB 2.399 40.461 38.000 0.103 0.000 1.265 297 I HN 0.318 nan 8.210 nan 0.000 0.463 298 R N 1.063 121.593 120.500 0.051 0.000 2.056 298 R HA 0.133 4.422 4.340 -0.085 0.000 0.227 298 R C 0.569 176.881 176.300 0.020 0.000 1.149 298 R CA 1.615 57.736 56.100 0.034 0.000 0.937 298 R CB -0.409 29.904 30.300 0.021 0.000 0.835 298 R HN 0.900 nan 8.270 nan 0.000 0.430 299 S N -1.254 114.445 115.700 -0.001 0.000 2.776 299 S HA 0.321 4.741 4.470 -0.085 0.000 0.292 299 S C 0.325 174.895 174.600 -0.051 0.000 1.187 299 S CA -0.953 57.237 58.200 -0.016 0.000 0.834 299 S CB 2.092 65.284 63.200 -0.012 0.000 1.199 299 S HN 0.060 nan 8.310 nan 0.000 0.514 300 R N 0.771 121.238 120.500 -0.054 0.000 2.139 300 R HA 0.015 4.304 4.340 -0.085 0.000 0.243 300 R C 2.081 178.317 176.300 -0.105 0.000 1.145 300 R CA 2.400 58.449 56.100 -0.085 0.000 0.976 300 R CB -1.384 28.883 30.300 -0.054 0.000 0.866 300 R HN 0.850 nan 8.270 nan 0.000 0.449 301 G N -0.384 108.373 108.800 -0.071 0.000 2.471 301 G HA2 -0.200 3.709 3.960 -0.085 0.000 0.219 301 G HA3 -0.200 3.709 3.960 -0.085 0.000 0.219 301 G C 0.843 175.697 174.900 -0.077 0.000 1.125 301 G CA 0.845 45.907 45.100 -0.064 0.000 0.775 301 G HN 0.379 nan 8.290 nan 0.000 0.548 302 D N 0.288 120.634 120.400 -0.091 0.000 2.312 302 D HA 0.010 4.599 4.640 -0.085 0.000 0.211 302 D C 0.916 177.119 176.300 -0.161 0.000 0.964 302 D CA 0.207 54.154 54.000 -0.087 0.000 0.877 302 D CB 0.429 41.199 40.800 -0.051 0.000 0.924 302 D HN 0.294 nan 8.370 nan 0.000 0.515 303 I N 2.538 122.936 120.570 -0.285 0.000 2.471 303 I HA 0.060 4.179 4.170 -0.085 0.000 0.286 303 I C -2.085 173.907 176.117 -0.208 0.000 1.079 303 I CA -1.763 59.267 61.300 -0.450 0.000 1.398 303 I CB 0.628 38.237 38.000 -0.652 0.000 1.403 303 I HN -0.343 nan 8.210 nan 0.000 0.530 304 P HA -0.038 nan 4.420 nan 0.000 0.264 304 P C 0.482 177.760 177.300 -0.037 0.000 1.179 304 P CA 0.124 63.206 63.100 -0.030 0.000 0.763 304 P CB 0.500 32.224 31.700 0.039 0.000 0.806 305 R N 3.184 123.672 120.500 -0.019 0.000 2.096 305 R HA -0.164 4.125 4.340 -0.085 0.000 0.235 305 R C 1.858 178.153 176.300 -0.009 0.000 1.127 305 R CA 1.858 57.946 56.100 -0.019 0.000 0.968 305 R CB -0.582 29.711 30.300 -0.010 0.000 0.861 305 R HN 0.565 nan 8.270 nan 0.000 0.440 306 A N -0.499 122.322 122.820 0.002 0.000 2.067 306 A HA -0.093 4.176 4.320 -0.085 0.000 0.217 306 A C 2.213 179.806 177.584 0.014 0.000 1.156 306 A CA 0.933 52.974 52.037 0.007 0.000 0.683 306 A CB -0.449 18.553 19.000 0.003 0.000 0.808 306 A HN 0.506 nan 8.150 nan 0.000 0.455 307 C N -0.641 118.671 119.300 0.021 0.000 2.432 307 C HA -0.077 4.332 4.460 -0.085 0.000 0.280 307 C C 2.671 177.679 174.990 0.029 0.000 1.353 307 C CA 0.986 60.031 59.018 0.045 0.000 1.766 307 C CB -1.261 26.530 27.740 0.085 0.000 1.924 307 C HN 0.655 nan 8.230 nan 0.000 0.509 308 Q N 0.310 120.106 119.800 -0.006 0.000 2.364 308 Q HA -0.156 4.133 4.340 -0.085 0.000 0.209 308 Q C 1.679 177.684 176.000 0.008 0.000 0.977 308 Q CA 1.087 56.882 55.803 -0.013 0.000 0.885 308 Q CB -0.034 28.683 28.738 -0.034 0.000 0.941 308 Q HN 0.499 nan 8.270 nan 0.000 0.464 309 K N -0.648 119.759 120.400 0.012 0.000 2.444 309 K HA 0.102 4.371 4.320 -0.085 0.000 0.193 309 K C 0.725 177.336 176.600 0.018 0.000 1.024 309 K CA 0.216 56.511 56.287 0.014 0.000 1.077 309 K CB 0.672 33.178 32.500 0.010 0.000 0.833 309 K HN -0.087 nan 8.250 nan 0.000 0.517 310 S N -0.330 115.386 115.700 0.028 0.000 2.666 310 S HA 0.281 4.700 4.470 -0.085 0.000 0.239 310 S C -0.001 174.641 174.600 0.069 0.000 1.031 310 S CA -0.464 57.750 58.200 0.023 0.000 1.015 310 S CB 0.396 63.596 63.200 -0.001 0.000 0.981 310 S HN 0.085 nan 8.310 nan 0.000 0.547 311 L N 2.755 124.032 121.223 0.090 0.000 2.367 311 L HA 0.417 4.707 4.340 -0.085 0.000 0.275 311 L C 0.464 177.421 176.870 0.144 0.000 1.129 311 L CA 0.182 55.105 54.840 0.138 0.000 0.839 311 L CB 0.499 42.622 42.059 0.107 0.000 1.133 311 L HN 0.044 nan 8.230 nan 0.000 0.453 312 R N 3.168 123.800 120.500 0.220 0.000 2.771 312 R HA 0.458 4.747 4.340 -0.085 0.000 0.274 312 R C -2.616 173.783 176.300 0.165 0.000 0.987 312 R CA -2.048 54.187 56.100 0.225 0.000 0.908 312 R CB 1.944 32.457 30.300 0.355 0.000 1.213 312 R HN 0.276 nan 8.270 nan 0.000 0.468 313 P HA -0.057 nan 4.420 nan 0.000 0.266 313 P C -0.330 176.905 177.300 -0.109 0.000 1.195 313 P CA -0.270 62.833 63.100 0.006 0.000 0.768 313 P CB 0.413 32.122 31.700 0.015 0.000 0.838 314 V N 1.713 121.499 119.914 -0.213 0.000 2.715 314 V HA 0.391 4.460 4.120 -0.085 0.000 0.299 314 V C -1.859 174.016 176.094 -0.366 0.000 1.054 314 V CA -1.567 60.469 62.300 -0.440 0.000 1.077 314 V CB -0.311 31.302 31.823 -0.350 0.000 0.972 314 V HN 0.463 nan 8.190 nan 0.000 0.484 315 P HA 0.391 nan 4.420 nan 0.000 0.277 315 P C -2.193 174.980 177.300 -0.213 0.000 1.240 315 P CA -1.622 61.319 63.100 -0.265 0.000 0.798 315 P CB 0.521 32.086 31.700 -0.225 0.000 0.979 316 P HA -0.184 nan 4.420 nan 0.000 0.219 316 P C 0.552 177.795 177.300 -0.096 0.000 1.159 316 P CA 1.771 64.820 63.100 -0.086 0.000 0.944 316 P CB -0.069 31.602 31.700 -0.048 0.000 0.792 317 S N -0.924 114.723 115.700 -0.088 0.000 2.664 317 S HA 0.378 4.798 4.470 -0.085 0.000 0.262 317 S C -2.742 171.804 174.600 -0.090 0.000 1.229 317 S CA -1.545 56.606 58.200 -0.081 0.000 1.151 317 S CB 0.206 63.380 63.200 -0.042 0.000 1.054 317 S HN -0.134 nan 8.310 nan 0.000 0.483 318 P HA 0.424 nan 4.420 nan 0.000 0.274 318 P C -1.001 176.292 177.300 -0.011 0.000 1.231 318 P CA -0.470 62.513 63.100 -0.195 0.000 0.790 318 P CB 0.752 32.192 31.700 -0.434 0.000 0.951 319 K N 1.230 121.712 120.400 0.137 0.000 2.422 319 K HA 0.386 4.655 4.320 -0.085 0.000 0.251 319 K C 1.349 178.095 176.600 0.242 0.000 0.933 319 K CA -0.705 55.678 56.287 0.160 0.000 0.798 319 K CB 1.923 34.499 32.500 0.127 0.000 1.238 319 K HN 0.223 nan 8.250 nan 0.000 0.428 320 I N 1.442 122.132 120.570 0.199 0.000 2.208 320 I HA -0.311 3.808 4.170 -0.085 0.000 0.245 320 I C 1.779 177.974 176.117 0.130 0.000 1.097 320 I CA 1.489 62.903 61.300 0.190 0.000 1.363 320 I CB -0.193 37.951 38.000 0.240 0.000 1.051 320 I HN 0.761 nan 8.210 nan 0.000 0.413 321 D N 1.496 121.979 120.400 0.139 0.000 2.350 321 D HA -0.200 4.389 4.640 -0.085 0.000 0.216 321 D C 1.563 177.895 176.300 0.054 0.000 0.968 321 D CA 0.829 54.878 54.000 0.082 0.000 0.894 321 D CB -0.272 40.591 40.800 0.105 0.000 0.909 321 D HN 0.414 nan 8.370 nan 0.000 0.520 322 R N -0.269 120.285 120.500 0.089 0.000 2.552 322 R HA 0.317 4.606 4.340 -0.085 0.000 0.314 322 R C 0.772 177.001 176.300 -0.119 0.000 1.041 322 R CA 0.310 56.448 56.100 0.064 0.000 1.076 322 R CB 0.651 31.061 30.300 0.182 0.000 1.290 322 R HN 0.224 nan 8.270 nan 0.000 0.563 323 G N 0.619 109.310 108.800 -0.181 0.000 2.165 323 G HA2 -0.227 3.682 3.960 -0.085 0.000 0.226 323 G HA3 -0.227 3.682 3.960 -0.085 0.000 0.226 323 G C -0.749 173.767 174.900 -0.639 0.000 1.035 323 G CA -0.456 44.398 45.100 -0.410 0.000 0.744 323 G HN 0.318 nan 8.290 nan 0.000 0.501 324 W N -0.618 120.656 121.300 -0.043 0.000 2.538 324 W HA 0.585 5.245 4.660 -0.000 0.000 0.322 324 W C 0.995 177.478 176.519 -0.060 0.000 1.028 324 W CA -1.036 56.278 57.345 -0.051 0.000 1.228 324 W CB 1.566 31.004 29.460 -0.036 0.000 1.356 324 W HN -0.022 nan 8.180 nan 0.000 0.452 325 V N 2.008 121.998 119.914 0.126 0.000 2.331 325 V HA -0.091 3.978 4.120 -0.085 0.000 0.242 325 V C 0.898 177.003 176.094 0.019 0.000 1.034 325 V CA 1.152 63.473 62.300 0.035 0.000 1.027 325 V CB -0.702 31.105 31.823 -0.025 0.000 0.667 325 V HN 0.761 nan 8.190 nan 0.000 0.457 326 C N -2.588 116.697 119.300 -0.026 0.000 3.295 326 C HA 0.777 5.186 4.460 -0.085 0.000 0.341 326 C C -0.942 173.904 174.990 -0.240 0.000 1.418 326 C CA -0.954 57.957 59.018 -0.179 0.000 1.240 326 C CB 1.219 28.746 27.740 -0.354 0.000 1.562 326 C HN -0.007 nan 8.230 nan 0.000 0.457 327 V N 1.462 121.184 119.914 -0.319 0.000 2.409 327 V HA 0.492 4.562 4.120 -0.085 0.000 0.291 327 V C -0.734 175.135 176.094 -0.376 0.000 1.020 327 V CA -0.001 62.133 62.300 -0.277 0.000 0.848 327 V CB 1.142 32.845 31.823 -0.200 0.000 0.990 327 V HN 0.731 nan 8.190 nan 0.000 0.430 328 F N 3.340 123.251 119.950 -0.065 0.000 2.411 328 F HA 0.476 4.952 4.527 -0.084 0.000 0.355 328 F C 0.508 176.240 175.800 -0.114 0.000 1.117 328 F CA -0.040 57.912 58.000 -0.079 0.000 1.139 328 F CB 1.103 40.084 39.000 -0.032 0.000 1.120 328 F HN 0.436 nan 8.300 nan 0.000 0.493 329 Q N 4.891 124.676 119.800 -0.026 0.000 2.333 329 Q HA 0.543 4.832 4.340 -0.085 0.000 0.265 329 Q C -1.119 174.889 176.000 0.014 0.000 0.989 329 Q CA -0.638 55.121 55.803 -0.073 0.000 0.842 329 Q CB 1.197 29.784 28.738 -0.252 0.000 1.262 329 Q HN 0.687 nan 8.270 nan 0.000 0.451 330 L N 2.102 123.350 121.223 0.041 0.000 2.454 330 L HA 0.221 4.510 4.340 -0.085 0.000 0.256 330 L C 1.455 178.362 176.870 0.063 0.000 1.136 330 L CA -0.972 53.899 54.840 0.052 0.000 0.804 330 L CB 0.450 42.528 42.059 0.032 0.000 1.181 330 L HN 0.659 nan 8.230 nan 0.000 0.469 331 Q N 0.741 120.575 119.800 0.057 0.000 2.135 331 Q HA -0.177 4.113 4.340 -0.085 0.000 0.204 331 Q C 1.449 177.473 176.000 0.040 0.000 0.981 331 Q CA 1.547 57.381 55.803 0.053 0.000 0.856 331 Q CB -0.269 28.492 28.738 0.039 0.000 0.902 331 Q HN 0.652 nan 8.270 nan 0.000 0.425 332 D N -0.863 119.555 120.400 0.030 0.000 2.182 332 D HA -0.110 4.479 4.640 -0.085 0.000 0.201 332 D C 1.445 177.759 176.300 0.023 0.000 0.986 332 D CA 1.509 55.522 54.000 0.022 0.000 0.847 332 D CB -0.086 40.723 40.800 0.016 0.000 0.942 332 D HN 0.471 nan 8.370 nan 0.000 0.467 333 G N 0.133 108.950 108.800 0.029 0.000 2.253 333 G HA2 -0.243 3.666 3.960 -0.085 0.000 0.209 333 G HA3 -0.243 3.666 3.960 -0.085 0.000 0.209 333 G C 0.159 175.068 174.900 0.014 0.000 0.997 333 G CA -0.192 44.923 45.100 0.026 0.000 0.640 333 G HN 0.334 nan 8.290 nan 0.000 0.496 334 K N 2.163 122.570 120.400 0.013 0.000 2.368 334 K HA 0.470 4.740 4.320 -0.085 0.000 0.282 334 K C 0.520 177.124 176.600 0.008 0.000 1.035 334 K CA 0.794 57.085 56.287 0.007 0.000 0.973 334 K CB 0.768 33.273 32.500 0.009 0.000 0.957 334 K HN 0.387 nan 8.250 nan 0.000 0.474 335 T N 0.622 115.174 114.554 -0.004 0.000 2.855 335 T HA 0.594 4.894 4.350 -0.085 0.000 0.281 335 T C -0.367 174.338 174.700 0.008 0.000 1.007 335 T CA -1.017 61.078 62.100 -0.009 0.000 1.009 335 T CB 0.612 69.450 68.868 -0.051 0.000 0.983 335 T HN 0.311 nan 8.240 nan 0.000 0.455 336 L N 2.458 123.715 121.223 0.057 0.000 2.381 336 L HA 0.693 4.982 4.340 -0.085 0.000 0.274 336 L C 0.698 177.641 176.870 0.122 0.000 0.988 336 L CA -1.048 53.850 54.840 0.096 0.000 0.824 336 L CB 2.120 44.263 42.059 0.140 0.000 1.263 336 L HN 0.995 nan 8.230 nan 0.000 0.410 337 G N 2.498 111.342 108.800 0.074 0.000 2.356 337 G HA2 0.506 4.415 3.960 -0.085 0.000 0.298 337 G HA3 0.506 4.415 3.960 -0.085 0.000 0.298 337 G C -1.097 174.007 174.900 0.340 0.000 1.145 337 G CA -0.426 44.732 45.100 0.098 0.000 0.850 337 G HN 0.407 nan 8.290 nan 0.000 0.487 338 L N 3.130 124.539 121.223 0.309 0.000 2.255 338 L HA 0.694 4.984 4.340 -0.085 0.000 0.289 338 L C 0.718 177.736 176.870 0.248 0.000 1.046 338 L CA -0.502 54.503 54.840 0.276 0.000 0.816 338 L CB 0.521 42.715 42.059 0.225 0.000 1.197 338 L HN 0.638 nan 8.230 nan 0.000 0.427 339 A N 5.579 128.449 122.820 0.084 0.000 2.332 339 A HA 0.518 4.787 4.320 -0.085 0.000 0.258 339 A C 0.507 177.926 177.584 -0.274 0.000 1.087 339 A CA -0.478 51.389 52.037 -0.285 0.000 0.802 339 A CB 0.056 18.785 19.000 -0.452 0.000 1.042 339 A HN 0.893 nan 8.150 nan 0.000 0.489 340 I N 0.000 120.332 120.570 -0.396 0.000 2.984 340 I HA 0.000 4.119 4.170 -0.085 0.000 0.288 340 I CA 0.000 60.977 61.300 -0.538 0.000 1.566 340 I CB 0.000 37.707 38.000 -0.488 0.000 1.214 340 I HN 0.000 nan 8.210 nan 0.000 0.494