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 2hy5_1_B DATA FIRST_RESID 205 DATA SEQUENCE VKKFMYLNRK APYGTIYAWE ALEVVLIGAA FDQDVCVLFL DDGVYQLTRG DATA SEQUENCE QDTKGIGMKN FSPTYRTLGD YEVRRIYVDR DSLEARGLTQ DDLVEIAFED DATA SEQUENCE METEEEFDNI VEVIDSARVS ELMNESDAVF SF 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 205 V HA 0.000 nan 4.120 nan 0.000 0.244 205 V C 0.000 176.032 176.094 -0.103 0.000 1.182 205 V CA 0.000 62.263 62.300 -0.061 0.000 1.235 205 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 206 K N 1.571 121.849 120.400 -0.203 0.000 2.098 206 K HA 0.563 4.883 4.320 0.000 0.000 0.257 206 K C -0.453 175.951 176.600 -0.327 0.000 0.999 206 K CA -0.625 55.507 56.287 -0.259 0.000 0.924 206 K CB 1.236 33.531 32.500 -0.343 0.000 1.028 206 K HN 0.137 nan 8.250 nan 0.000 0.466 207 K N 2.838 123.151 120.400 -0.145 0.000 2.281 207 K HA 0.240 4.560 4.320 0.000 0.000 0.272 207 K C -1.508 175.198 176.600 0.176 0.000 1.048 207 K CA -0.009 56.263 56.287 -0.025 0.000 0.898 207 K CB 0.044 32.561 32.500 0.029 0.000 1.128 207 K HN 0.400 nan 8.250 nan 0.000 0.460 208 F N 4.799 124.782 119.950 0.054 0.000 2.436 208 F HA 0.415 4.942 4.527 0.000 0.000 0.340 208 F C 0.319 176.126 175.800 0.011 0.000 1.113 208 F CA -1.310 56.702 58.000 0.020 0.000 1.022 208 F CB 1.785 40.844 39.000 0.098 0.000 1.128 208 F HN 0.250 nan 8.300 nan 0.000 0.466 209 M N 4.618 124.285 119.600 0.112 0.000 2.364 209 M HA 0.426 4.906 4.480 0.000 0.000 0.334 209 M C -1.965 174.315 176.300 -0.033 0.000 1.107 209 M CA -0.603 54.748 55.300 0.085 0.000 0.988 209 M CB 1.441 34.075 32.600 0.057 0.000 1.673 209 M HN 0.520 nan 8.290 nan 0.000 0.441 210 Y N 4.992 125.415 120.300 0.205 0.000 2.417 210 Y HA 0.393 4.943 4.550 0.000 0.000 0.336 210 Y C -0.666 175.296 175.900 0.103 0.000 0.961 210 Y CA -0.693 57.540 58.100 0.222 0.000 1.215 210 Y CB 1.142 39.677 38.460 0.125 0.000 1.120 210 Y HN 0.567 nan 8.280 nan 0.000 0.499 211 L N 5.684 127.040 121.223 0.221 0.000 2.282 211 L HA 0.409 4.749 4.340 0.000 0.000 0.287 211 L C -0.821 176.129 176.870 0.134 0.000 1.075 211 L CA -0.197 54.705 54.840 0.104 0.000 0.839 211 L CB -0.126 41.958 42.059 0.041 0.000 1.219 211 L HN 0.489 nan 8.230 nan 0.000 0.434 212 N N 5.319 124.010 118.700 -0.015 0.000 2.437 212 N HA 0.355 5.095 4.740 0.000 0.000 0.259 212 N C 0.213 175.761 175.510 0.064 0.000 0.983 212 N CA -0.215 52.835 53.050 -0.001 0.000 0.937 212 N CB 1.471 39.807 38.487 -0.252 0.000 1.122 212 N HN 0.599 nan 8.380 nan 0.000 0.499 213 R N 0.971 121.536 120.500 0.108 0.000 2.531 213 R HA 0.195 4.535 4.340 0.000 0.000 0.316 213 R C -0.222 176.153 176.300 0.125 0.000 0.955 213 R CA -0.017 56.143 56.100 0.100 0.000 1.120 213 R CB 0.961 31.294 30.300 0.054 0.000 1.361 213 R HN 0.283 nan 8.270 nan 0.000 0.534 214 K N 0.890 121.388 120.400 0.162 0.000 2.156 214 K HA 0.541 4.861 4.320 0.000 0.000 0.254 214 K C -0.497 176.250 176.600 0.245 0.000 0.950 214 K CA -0.558 55.843 56.287 0.190 0.000 0.849 214 K CB 2.093 34.711 32.500 0.198 0.000 1.100 214 K HN -0.035 nan 8.250 nan 0.000 0.434 215 A N 3.356 126.326 122.820 0.250 0.000 2.386 215 A HA 0.297 4.617 4.320 0.000 0.000 0.248 215 A C -2.040 175.678 177.584 0.223 0.000 1.082 215 A CA -0.981 51.212 52.037 0.261 0.000 0.789 215 A CB -0.407 18.726 19.000 0.221 0.000 1.025 215 A HN 0.480 nan 8.150 nan 0.000 0.490 216 P HA 0.272 nan 4.420 nan 0.000 0.276 216 P C -0.345 177.009 177.300 0.090 0.000 1.244 216 P CA 0.249 63.391 63.100 0.070 0.000 0.801 216 P CB 0.338 31.953 31.700 -0.140 0.000 1.006 217 Y N -0.623 119.860 120.300 0.305 0.000 2.884 217 Y HA -0.340 4.210 4.550 0.000 0.000 0.483 217 Y C 2.208 178.183 175.900 0.124 0.000 1.209 217 Y CA 1.656 59.874 58.100 0.197 0.000 2.681 217 Y CB -2.580 35.955 38.460 0.124 0.000 0.894 217 Y HN 0.490 nan 8.280 nan 0.000 0.529 218 G N -0.259 108.691 108.800 0.249 0.000 2.432 218 G HA2 0.135 4.095 3.960 0.000 0.000 0.219 218 G HA3 0.135 4.095 3.960 0.000 0.000 0.219 218 G C 0.661 175.648 174.900 0.145 0.000 1.135 218 G CA 1.691 46.894 45.100 0.171 0.000 0.767 218 G HN 0.657 nan 8.290 nan 0.000 0.550 219 T N -3.799 110.845 114.554 0.151 0.000 2.865 219 T HA 0.521 4.871 4.350 0.000 0.000 0.294 219 T C 0.769 175.465 174.700 -0.007 0.000 1.119 219 T CA -0.725 61.418 62.100 0.072 0.000 1.007 219 T CB 1.895 70.893 68.868 0.217 0.000 1.225 219 T HN -0.097 nan 8.240 nan 0.000 0.515 220 I N -0.072 120.371 120.570 -0.212 0.000 3.578 220 I HA 0.098 4.268 4.170 0.000 0.000 0.295 220 I C 1.243 177.250 176.117 -0.184 0.000 1.280 220 I CA -0.116 61.078 61.300 -0.176 0.000 1.347 220 I CB -0.143 37.746 38.000 -0.184 0.000 1.051 220 I HN 0.751 nan 8.210 nan 0.000 0.460 221 Y N 0.875 121.200 120.300 0.043 0.000 2.139 221 Y HA -0.353 4.197 4.550 0.000 0.000 0.282 221 Y C 2.652 178.523 175.900 -0.048 0.000 1.179 221 Y CA 1.481 59.601 58.100 0.034 0.000 1.161 221 Y CB -0.791 37.739 38.460 0.116 0.000 0.970 221 Y HN 0.288 nan 8.280 nan 0.000 0.511 222 A N 0.304 123.225 122.820 0.168 0.000 1.877 222 A HA -0.235 4.086 4.320 0.000 0.000 0.216 222 A C 2.130 179.712 177.584 -0.004 0.000 1.186 222 A CA 1.529 53.677 52.037 0.186 0.000 0.620 222 A CB -1.381 17.857 19.000 0.397 0.000 0.822 222 A HN 0.807 nan 8.150 nan 0.000 0.443 223 W N 0.723 121.711 121.300 -0.521 0.000 2.379 223 W HA -0.130 4.530 4.660 0.000 0.000 0.307 223 W C 1.705 177.906 176.519 -0.529 0.000 1.200 223 W CA 1.593 58.395 57.345 -0.906 0.000 1.297 223 W CB -0.092 28.618 29.460 -1.250 0.000 1.140 223 W HN 0.489 nan 8.180 nan 0.000 0.507 224 E N 0.336 120.166 120.200 -0.618 0.000 2.274 224 E HA -0.125 4.226 4.350 0.000 0.000 0.194 224 E C 2.306 178.517 176.600 -0.648 0.000 0.996 224 E CA 0.830 56.832 56.400 -0.663 0.000 0.840 224 E CB -0.176 29.322 29.700 -0.336 0.000 0.772 224 E HN 0.273 nan 8.360 nan 0.000 0.491 225 A N 1.253 123.644 122.820 -0.714 0.000 1.897 225 A HA -0.134 4.186 4.320 0.000 0.000 0.215 225 A C 2.124 179.201 177.584 -0.845 0.000 1.181 225 A CA 0.732 52.027 52.037 -1.236 0.000 0.620 225 A CB -0.427 17.788 19.000 -1.307 0.000 0.821 225 A HN 0.217 nan 8.150 nan 0.000 0.443 226 L N 0.130 120.961 121.223 -0.654 0.000 2.079 226 L HA -0.156 4.184 4.340 0.000 0.000 0.210 226 L C 2.150 178.596 176.870 -0.706 0.000 1.081 226 L CA 2.080 56.559 54.840 -0.601 0.000 0.752 226 L CB -0.611 41.129 42.059 -0.532 0.000 0.896 226 L HN 0.388 nan 8.230 nan 0.000 0.433 227 E N -0.615 119.068 120.200 -0.861 0.000 2.118 227 E HA -0.173 4.177 4.350 0.000 0.000 0.195 227 E C 2.245 178.546 176.600 -0.499 0.000 0.992 227 E CA 1.594 57.547 56.400 -0.744 0.000 0.804 227 E CB -0.329 28.895 29.700 -0.793 0.000 0.741 227 E HN 0.455 nan 8.360 nan 0.000 0.458 228 V N 0.953 120.584 119.914 -0.472 0.000 2.358 228 V HA -0.193 3.927 4.120 0.000 0.000 0.246 228 V C 2.572 178.407 176.094 -0.432 0.000 1.047 228 V CA 1.119 63.215 62.300 -0.340 0.000 1.035 228 V CB -0.489 31.219 31.823 -0.192 0.000 0.658 228 V HN 0.056 nan 8.190 nan 0.000 0.452 229 V N 0.067 119.578 119.914 -0.672 0.000 2.343 229 V HA -0.260 3.860 4.120 0.000 0.000 0.247 229 V C 2.322 178.158 176.094 -0.430 0.000 1.051 229 V CA 1.977 63.801 62.300 -0.792 0.000 1.036 229 V CB -0.588 30.761 31.823 -0.791 0.000 0.654 229 V HN 0.448 nan 8.190 nan 0.000 0.451 230 L N -0.770 120.176 121.223 -0.462 0.000 2.046 230 L HA -0.159 4.181 4.340 0.000 0.000 0.208 230 L C 2.483 179.281 176.870 -0.121 0.000 1.077 230 L CA 1.244 55.797 54.840 -0.478 0.000 0.747 230 L CB -0.585 41.077 42.059 -0.662 0.000 0.896 230 L HN 0.252 nan 8.230 nan 0.000 0.432 231 I N 0.487 120.993 120.570 -0.107 0.000 2.252 231 I HA -0.161 4.009 4.170 0.000 0.000 0.245 231 I C 2.624 178.876 176.117 0.225 0.000 1.102 231 I CA 1.706 63.042 61.300 0.059 0.000 1.385 231 I CB -1.719 36.290 38.000 0.015 0.000 1.064 231 I HN 0.248 nan 8.210 nan 0.000 0.414 232 G N 0.468 109.341 108.800 0.122 0.000 2.498 232 G HA2 -0.123 3.837 3.960 0.000 0.000 0.219 232 G HA3 -0.123 3.837 3.960 0.000 0.000 0.219 232 G C 1.848 176.977 174.900 0.383 0.000 1.119 232 G CA 0.794 46.047 45.100 0.254 0.000 0.766 232 G HN 0.476 nan 8.290 nan 0.000 0.552 233 A N 1.353 124.332 122.820 0.265 0.000 1.908 233 A HA 0.171 4.491 4.320 0.000 0.000 0.218 233 A C 2.737 180.463 177.584 0.238 0.000 1.181 233 A CA 2.153 54.346 52.037 0.261 0.000 0.627 233 A CB -0.728 18.465 19.000 0.322 0.000 0.818 233 A HN 0.821 nan 8.150 nan 0.000 0.445 234 A N -1.873 121.075 122.820 0.213 0.000 2.216 234 A HA 0.145 4.465 4.320 0.000 0.000 0.214 234 A C 1.466 178.999 177.584 -0.086 0.000 1.160 234 A CA 0.928 52.978 52.037 0.021 0.000 0.725 234 A CB -0.702 18.239 19.000 -0.099 0.000 0.784 234 A HN 0.470 nan 8.150 nan 0.000 0.472 235 F N 0.873 120.876 119.950 0.089 0.000 2.765 235 F HA 0.078 4.605 4.527 0.000 0.000 0.302 235 F C 0.684 176.519 175.800 0.059 0.000 1.111 235 F CA 0.159 58.210 58.000 0.084 0.000 1.359 235 F CB -0.008 39.070 39.000 0.129 0.000 1.097 235 F HN 0.517 nan 8.300 nan 0.000 0.577 236 D N -0.121 120.398 120.400 0.199 0.000 2.704 236 D HA -0.219 4.421 4.640 0.000 0.000 0.232 236 D C -0.358 175.998 176.300 0.093 0.000 1.183 236 D CA 0.244 54.320 54.000 0.126 0.000 0.647 236 D CB -1.032 39.813 40.800 0.074 0.000 1.013 236 D HN 0.244 nan 8.370 nan 0.000 0.415 237 Q N 0.159 120.012 119.800 0.088 0.000 2.207 237 Q HA 0.336 4.676 4.340 0.000 0.000 0.237 237 Q C 0.080 176.073 176.000 -0.012 0.000 0.998 237 Q CA -0.523 55.246 55.803 -0.056 0.000 0.951 237 Q CB 0.810 29.374 28.738 -0.290 0.000 1.213 237 Q HN 0.281 nan 8.270 nan 0.000 0.499 238 D N 0.862 121.221 120.400 -0.069 0.000 2.316 238 D HA 0.282 4.922 4.640 0.000 0.000 0.245 238 D C -1.141 175.208 176.300 0.081 0.000 1.171 238 D CA -0.113 53.897 54.000 0.016 0.000 0.856 238 D CB 0.634 41.433 40.800 -0.001 0.000 1.090 238 D HN 0.061 nan 8.370 nan 0.000 0.476 239 V N 3.716 123.728 119.914 0.163 0.000 2.769 239 V HA 0.485 4.605 4.120 0.000 0.000 0.312 239 V C 0.165 176.414 176.094 0.258 0.000 1.061 239 V CA -0.812 61.655 62.300 0.277 0.000 0.931 239 V CB 1.711 33.747 31.823 0.355 0.000 1.010 239 V HN 0.840 nan 8.190 nan 0.000 0.433 240 C N 2.368 121.863 119.300 0.325 0.000 2.783 240 C HA 0.909 5.370 4.460 0.000 0.000 0.312 240 C C -0.806 174.393 174.990 0.349 0.000 1.182 240 C CA -0.744 58.458 59.018 0.307 0.000 1.432 240 C CB 0.736 28.710 27.740 0.390 0.000 1.933 240 C HN 0.592 nan 8.230 nan 0.000 0.473 241 V N 3.412 123.486 119.914 0.267 0.000 2.409 241 V HA 0.629 4.749 4.120 0.000 0.000 0.291 241 V C -0.375 175.807 176.094 0.147 0.000 1.020 241 V CA -0.226 62.185 62.300 0.185 0.000 0.848 241 V CB 1.231 33.123 31.823 0.115 0.000 0.990 241 V HN 0.897 nan 8.190 nan 0.000 0.430 242 L N 5.642 126.885 121.223 0.034 0.000 2.322 242 L HA 0.724 5.064 4.340 0.000 0.000 0.281 242 L C -1.222 175.545 176.870 -0.172 0.000 1.014 242 L CA 0.015 54.905 54.840 0.083 0.000 0.815 242 L CB 1.340 43.471 42.059 0.120 0.000 1.247 242 L HN 0.452 nan 8.230 nan 0.000 0.421 243 F N 6.307 126.336 119.950 0.131 0.000 2.402 243 F HA 0.636 5.163 4.527 0.000 0.000 0.355 243 F C -0.331 175.501 175.800 0.054 0.000 1.123 243 F CA -0.499 57.552 58.000 0.086 0.000 1.021 243 F CB 1.649 40.677 39.000 0.046 0.000 1.160 243 F HN 0.383 nan 8.300 nan 0.000 0.451 244 L N 3.094 124.410 121.223 0.155 0.000 2.350 244 L HA 0.654 4.994 4.340 0.000 0.000 0.260 244 L C -0.134 176.774 176.870 0.065 0.000 1.015 244 L CA -0.197 54.696 54.840 0.088 0.000 0.821 244 L CB 1.278 43.369 42.059 0.053 0.000 1.370 244 L HN 0.679 nan 8.230 nan 0.000 0.416 245 D N 0.909 121.324 120.400 0.026 0.000 3.321 245 D HA -0.280 4.360 4.640 0.000 0.000 0.178 245 D C 0.255 176.553 176.300 -0.003 0.000 1.208 245 D CA 1.590 55.597 54.000 0.010 0.000 1.074 245 D CB -0.286 40.533 40.800 0.032 0.000 0.560 245 D HN 0.804 nan 8.370 nan 0.000 0.618 246 D N 0.456 120.891 120.400 0.058 0.000 2.384 246 D HA 0.032 4.672 4.640 0.000 0.000 0.222 246 D C 1.913 178.317 176.300 0.174 0.000 0.976 246 D CA 1.310 55.390 54.000 0.134 0.000 0.915 246 D CB -0.694 40.257 40.800 0.252 0.000 0.896 246 D HN 0.467 nan 8.370 nan 0.000 0.523 247 G N 0.815 109.711 108.800 0.160 0.000 2.448 247 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 247 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 247 G C 1.797 176.876 174.900 0.297 0.000 1.127 247 G CA 1.036 46.294 45.100 0.263 0.000 0.766 247 G HN 0.384 nan 8.290 nan 0.000 0.552 248 V N -2.554 117.423 119.914 0.105 0.000 2.720 248 V HA -0.085 4.035 4.120 0.000 0.000 0.256 248 V C 2.175 178.220 176.094 -0.082 0.000 1.082 248 V CA 1.186 63.469 62.300 -0.028 0.000 1.101 248 V CB -1.064 30.677 31.823 -0.135 0.000 0.693 248 V HN 0.472 nan 8.190 nan 0.000 0.479 249 Y N 0.707 121.017 120.300 0.017 0.000 2.509 249 Y HA -0.075 4.475 4.550 0.000 0.000 0.293 249 Y C 2.842 178.700 175.900 -0.071 0.000 1.133 249 Y CA 1.206 59.298 58.100 -0.014 0.000 1.283 249 Y CB -0.104 38.378 38.460 0.038 0.000 1.001 249 Y HN 0.319 nan 8.280 nan 0.000 0.555 250 Q N -0.025 119.820 119.800 0.075 0.000 2.291 250 Q HA -0.128 4.212 4.340 0.000 0.000 0.205 250 Q C 1.342 177.018 176.000 -0.540 0.000 0.970 250 Q CA 0.909 56.646 55.803 -0.110 0.000 0.876 250 Q CB 0.013 28.821 28.738 0.117 0.000 0.935 250 Q HN 0.556 nan 8.270 nan 0.000 0.455 251 L N 1.095 122.011 121.223 -0.511 0.000 2.700 251 L HA 0.125 4.465 4.340 0.000 0.000 0.234 251 L C 0.660 177.357 176.870 -0.288 0.000 1.156 251 L CA -0.381 54.116 54.840 -0.570 0.000 0.946 251 L CB -0.115 41.540 42.059 -0.673 0.000 1.216 251 L HN 0.119 nan 8.230 nan 0.000 0.493 252 T N -0.818 113.642 114.554 -0.157 0.000 2.932 252 T HA 0.180 4.530 4.350 0.000 0.000 0.312 252 T C 0.491 175.144 174.700 -0.078 0.000 1.071 252 T CA -0.645 61.416 62.100 -0.065 0.000 1.128 252 T CB 0.864 69.744 68.868 0.020 0.000 0.984 252 T HN 0.366 nan 8.240 nan 0.000 0.549 253 R N 1.046 121.515 120.500 -0.053 0.000 2.532 253 R HA 0.563 4.903 4.340 0.000 0.000 0.272 253 R C 0.929 177.210 176.300 -0.032 0.000 1.032 253 R CA -0.325 55.749 56.100 -0.043 0.000 1.089 253 R CB 0.134 30.414 30.300 -0.034 0.000 1.098 253 R HN 1.202 nan 8.270 nan 0.000 0.526 254 G N 0.765 109.548 108.800 -0.029 0.000 2.176 254 G HA2 -0.304 3.656 3.960 0.000 0.000 0.252 254 G HA3 -0.304 3.656 3.960 0.000 0.000 0.252 254 G C -0.243 174.634 174.900 -0.038 0.000 1.024 254 G CA 0.229 45.312 45.100 -0.029 0.000 0.755 254 G HN 0.682 nan 8.290 nan 0.000 0.507 255 Q N 0.120 119.896 119.800 -0.041 0.000 2.311 255 Q HA 0.406 4.746 4.340 0.000 0.000 0.272 255 Q C -0.520 175.435 176.000 -0.075 0.000 1.012 255 Q CA 0.247 56.018 55.803 -0.054 0.000 0.891 255 Q CB 0.942 29.666 28.738 -0.024 0.000 1.201 255 Q HN 0.290 nan 8.270 nan 0.000 0.391 256 D N 1.363 121.698 120.400 -0.108 0.000 2.473 256 D HA 0.092 4.732 4.640 0.000 0.000 0.253 256 D C 0.037 176.240 176.300 -0.163 0.000 1.233 256 D CA -0.463 53.472 54.000 -0.108 0.000 0.908 256 D CB 1.153 41.905 40.800 -0.080 0.000 1.170 256 D HN 0.549 nan 8.370 nan 0.000 0.558 257 T N 0.417 114.861 114.554 -0.184 0.000 3.122 257 T HA 0.131 4.481 4.350 0.000 0.000 0.250 257 T C 1.322 175.932 174.700 -0.150 0.000 1.067 257 T CA -0.078 61.879 62.100 -0.238 0.000 0.966 257 T CB 0.038 68.728 68.868 -0.297 0.000 1.002 257 T HN 0.235 nan 8.240 nan 0.000 0.542 258 K N 1.003 121.339 120.400 -0.105 0.000 2.211 258 K HA 0.003 4.323 4.320 0.000 0.000 0.204 258 K C 2.432 178.988 176.600 -0.073 0.000 1.047 258 K CA 1.271 57.513 56.287 -0.075 0.000 0.935 258 K CB -0.416 32.049 32.500 -0.058 0.000 0.728 258 K HN 0.515 nan 8.250 nan 0.000 0.452 259 G N 1.651 110.401 108.800 -0.084 0.000 2.484 259 G HA2 -0.127 3.833 3.960 0.000 0.000 0.218 259 G HA3 -0.127 3.833 3.960 0.000 0.000 0.218 259 G C 1.391 176.247 174.900 -0.074 0.000 1.130 259 G CA 0.390 45.447 45.100 -0.072 0.000 0.784 259 G HN 0.422 nan 8.290 nan 0.000 0.543 260 I N -3.283 117.228 120.570 -0.097 0.000 4.018 260 I HA 0.482 4.652 4.170 0.000 0.000 0.337 260 I C 1.382 177.462 176.117 -0.062 0.000 1.327 260 I CA 0.207 61.456 61.300 -0.085 0.000 1.100 260 I CB 0.197 38.125 38.000 -0.120 0.000 1.025 260 I HN 0.086 nan 8.210 nan 0.000 0.396 261 G N 2.047 110.811 108.800 -0.059 0.000 2.198 261 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 261 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 261 G C -0.065 174.815 174.900 -0.033 0.000 1.025 261 G CA 0.641 45.716 45.100 -0.040 0.000 0.769 261 G HN 0.485 nan 8.290 nan 0.000 0.507 262 M N -0.850 118.723 119.600 -0.045 0.000 2.602 262 M HA 0.424 4.904 4.480 0.000 0.000 0.312 262 M C 0.404 176.694 176.300 -0.016 0.000 1.181 262 M CA -0.880 54.412 55.300 -0.013 0.000 0.910 262 M CB 2.058 34.681 32.600 0.038 0.000 1.723 262 M HN 0.111 nan 8.290 nan 0.000 0.459 263 K N 1.868 122.266 120.400 -0.003 0.000 2.350 263 K HA 0.105 4.425 4.320 0.000 0.000 0.279 263 K C -0.455 176.179 176.600 0.057 0.000 1.027 263 K CA -0.019 56.258 56.287 -0.017 0.000 0.969 263 K CB 0.513 32.967 32.500 -0.077 0.000 0.954 263 K HN 0.727 nan 8.250 nan 0.000 0.474 264 N N 4.119 122.831 118.700 0.019 0.000 2.402 264 N HA 0.041 4.781 4.740 0.000 0.000 0.252 264 N C 0.263 175.784 175.510 0.019 0.000 1.118 264 N CA -0.532 52.540 53.050 0.036 0.000 0.945 264 N CB 0.284 38.755 38.487 -0.027 0.000 1.147 264 N HN 0.549 nan 8.380 nan 0.000 0.495 265 F N 2.502 122.424 119.950 -0.047 0.000 2.727 265 F HA 0.239 4.766 4.527 0.000 0.000 0.302 265 F C 2.023 177.842 175.800 0.032 0.000 1.097 265 F CA -0.465 57.414 58.000 -0.201 0.000 1.330 265 F CB -0.473 38.151 39.000 -0.627 0.000 1.084 265 F HN 0.355 nan 8.300 nan 0.000 0.578 266 S N 0.917 116.477 115.700 -0.235 0.000 2.387 266 S HA -0.134 4.336 4.470 0.000 0.000 0.230 266 S C -0.441 174.266 174.600 0.178 0.000 1.035 266 S CA 1.080 59.291 58.200 0.019 0.000 1.014 266 S CB -2.006 61.162 63.200 -0.054 0.000 0.836 266 S HN 0.301 nan 8.310 nan 0.000 0.466 267 P HA -0.047 nan 4.420 nan 0.000 0.217 267 P C 1.412 178.791 177.300 0.133 0.000 1.148 267 P CA 1.579 64.739 63.100 0.101 0.000 0.828 267 P CB -0.499 31.240 31.700 0.065 0.000 0.783 268 T N -1.766 112.870 114.554 0.137 0.000 2.759 268 T HA -0.201 4.149 4.350 0.000 0.000 0.269 268 T C 1.368 176.099 174.700 0.052 0.000 1.042 268 T CA 1.383 63.542 62.100 0.099 0.000 1.140 268 T CB -1.082 67.878 68.868 0.153 0.000 0.864 268 T HN 0.170 nan 8.240 nan 0.000 0.455 269 Y N 1.392 121.771 120.300 0.132 0.000 2.207 269 Y HA -0.079 4.471 4.550 0.000 0.000 0.287 269 Y C 2.577 178.522 175.900 0.075 0.000 1.156 269 Y CA 0.890 59.047 58.100 0.096 0.000 1.182 269 Y CB -0.256 38.236 38.460 0.053 0.000 0.979 269 Y HN 0.068 nan 8.280 nan 0.000 0.521 270 R N -0.368 120.264 120.500 0.220 0.000 2.316 270 R HA -0.065 4.275 4.340 0.000 0.000 0.202 270 R C 1.770 178.158 176.300 0.147 0.000 1.029 270 R CA 1.443 57.635 56.100 0.153 0.000 1.018 270 R CB -0.469 29.899 30.300 0.113 0.000 0.888 270 R HN 0.423 nan 8.270 nan 0.000 0.471 271 T N -2.619 112.032 114.554 0.161 0.000 3.060 271 T HA 0.160 4.510 4.350 0.000 0.000 0.249 271 T C 1.810 176.672 174.700 0.271 0.000 1.079 271 T CA -0.167 62.052 62.100 0.199 0.000 1.013 271 T CB 0.039 69.050 68.868 0.238 0.000 0.975 271 T HN 0.062 nan 8.240 nan 0.000 0.518 272 L N 1.126 122.472 121.223 0.205 0.000 2.089 272 L HA -0.036 4.304 4.340 0.000 0.000 0.213 272 L C 2.998 180.035 176.870 0.279 0.000 1.079 272 L CA 1.619 56.583 54.840 0.207 0.000 0.758 272 L CB -0.976 41.180 42.059 0.161 0.000 0.891 272 L HN 0.525 nan 8.230 nan 0.000 0.433 273 G N -0.738 108.218 108.800 0.260 0.000 2.432 273 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 273 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 273 G C 1.147 176.126 174.900 0.133 0.000 1.135 273 G CA 0.709 45.989 45.100 0.299 0.000 0.767 273 G HN 0.352 nan 8.290 nan 0.000 0.550 274 D N -0.407 120.061 120.400 0.113 0.000 2.310 274 D HA -0.044 4.596 4.640 0.000 0.000 0.212 274 D C 0.624 176.857 176.300 -0.111 0.000 0.965 274 D CA 0.635 54.613 54.000 -0.037 0.000 0.879 274 D CB -0.028 40.742 40.800 -0.050 0.000 0.921 274 D HN 0.449 nan 8.370 nan 0.000 0.510 275 Y N 0.564 120.884 120.300 0.033 0.000 2.746 275 Y HA 0.142 4.692 4.550 0.000 0.000 0.312 275 Y C 0.587 176.536 175.900 0.082 0.000 1.117 275 Y CA -0.341 57.783 58.100 0.040 0.000 1.324 275 Y CB -0.113 38.361 38.460 0.024 0.000 1.173 275 Y HN -0.135 nan 8.280 nan 0.000 0.529 276 E N -1.470 118.848 120.200 0.197 0.000 3.673 276 E HA -0.197 4.153 4.350 0.000 0.000 0.309 276 E C -0.549 176.262 176.600 0.351 0.000 0.819 276 E CA 0.450 57.011 56.400 0.269 0.000 1.111 276 E CB -1.230 28.584 29.700 0.192 0.000 1.561 276 E HN 0.091 nan 8.360 nan 0.000 0.450 277 V N 1.289 121.394 119.914 0.319 0.000 2.415 277 V HA 0.085 4.205 4.120 0.000 0.000 0.267 277 V C 1.122 177.347 176.094 0.218 0.000 1.042 277 V CA 0.852 63.291 62.300 0.233 0.000 1.000 277 V CB 1.178 33.105 31.823 0.173 0.000 1.015 277 V HN 0.161 nan 8.190 nan 0.000 0.478 278 R N 4.249 124.767 120.500 0.030 0.000 2.225 278 R HA 0.197 4.537 4.340 0.000 0.000 0.194 278 R C 0.712 176.847 176.300 -0.276 0.000 0.957 278 R CA 0.611 56.511 56.100 -0.333 0.000 1.042 278 R CB 0.396 30.381 30.300 -0.525 0.000 1.004 278 R HN 0.468 nan 8.270 nan 0.000 0.509 279 R N 1.246 121.645 120.500 -0.170 0.000 2.233 279 R HA 0.353 4.693 4.340 0.000 0.000 0.334 279 R C -0.818 175.273 176.300 -0.348 0.000 1.037 279 R CA -0.313 55.594 56.100 -0.321 0.000 0.920 279 R CB 0.501 30.735 30.300 -0.110 0.000 1.137 279 R HN 0.185 nan 8.270 nan 0.000 0.492 280 I N 4.241 124.531 120.570 -0.466 0.000 2.410 280 I HA 0.346 4.516 4.170 0.000 0.000 0.286 280 I C -0.727 175.206 176.117 -0.307 0.000 1.009 280 I CA -0.879 60.314 61.300 -0.177 0.000 1.111 280 I CB 1.207 39.224 38.000 0.029 0.000 1.262 280 I HN 0.362 nan 8.210 nan 0.000 0.443 281 Y N 4.909 125.328 120.300 0.198 0.000 2.468 281 Y HA 0.681 5.231 4.550 0.000 0.000 0.342 281 Y C -0.162 175.871 175.900 0.221 0.000 1.021 281 Y CA -1.092 57.098 58.100 0.151 0.000 1.079 281 Y CB 2.162 40.680 38.460 0.097 0.000 1.226 281 Y HN 0.117 nan 8.280 nan 0.000 0.460 282 V N 1.643 121.735 119.914 0.297 0.000 2.577 282 V HA 0.156 4.276 4.120 0.000 0.000 0.303 282 V C -0.954 175.220 176.094 0.134 0.000 1.042 282 V CA -1.051 61.373 62.300 0.205 0.000 0.872 282 V CB 1.801 33.673 31.823 0.082 0.000 0.998 282 V HN 0.743 nan 8.190 nan 0.000 0.423 283 D N 3.445 123.911 120.400 0.109 0.000 2.382 283 D HA 0.106 4.746 4.640 0.000 0.000 0.259 283 D C 1.555 177.870 176.300 0.024 0.000 1.224 283 D CA -0.014 54.020 54.000 0.055 0.000 0.894 283 D CB 0.861 41.686 40.800 0.041 0.000 1.127 283 D HN 0.626 nan 8.370 nan 0.000 0.487 284 R N 2.882 123.392 120.500 0.018 0.000 2.096 284 R HA -0.150 4.190 4.340 0.000 0.000 0.235 284 R C 0.569 176.864 176.300 -0.008 0.000 1.127 284 R CA 1.114 57.216 56.100 0.003 0.000 0.968 284 R CB -0.186 30.117 30.300 0.005 0.000 0.861 284 R HN 0.348 nan 8.270 nan 0.000 0.440 285 D N 0.945 121.341 120.400 -0.007 0.000 2.144 285 D HA -0.065 4.575 4.640 0.000 0.000 0.200 285 D C 1.931 178.218 176.300 -0.022 0.000 0.978 285 D CA 1.502 55.495 54.000 -0.012 0.000 0.833 285 D CB -0.116 40.679 40.800 -0.008 0.000 0.961 285 D HN 0.239 nan 8.370 nan 0.000 0.470 286 S N 0.314 115.998 115.700 -0.027 0.000 2.368 286 S HA -0.051 4.419 4.470 0.000 0.000 0.225 286 S C 2.178 176.722 174.600 -0.093 0.000 1.030 286 S CA 0.451 58.618 58.200 -0.054 0.000 0.999 286 S CB -0.151 63.022 63.200 -0.046 0.000 0.844 286 S HN 0.245 nan 8.310 nan 0.000 0.459 287 L N 1.221 122.398 121.223 -0.077 0.000 2.017 287 L HA -0.147 4.193 4.340 0.000 0.000 0.208 287 L C 2.769 179.602 176.870 -0.062 0.000 1.073 287 L CA 1.552 56.340 54.840 -0.088 0.000 0.745 287 L CB -0.539 41.486 42.059 -0.056 0.000 0.894 287 L HN 0.404 nan 8.230 nan 0.000 0.432 288 E N 0.506 120.683 120.200 -0.037 0.000 2.077 288 E HA -0.254 4.096 4.350 0.000 0.000 0.193 288 E C 2.161 178.750 176.600 -0.018 0.000 0.989 288 E CA 1.234 57.622 56.400 -0.021 0.000 0.800 288 E CB -0.023 29.669 29.700 -0.013 0.000 0.746 288 E HN 0.446 nan 8.360 nan 0.000 0.452 289 A N 0.896 123.702 122.820 -0.024 0.000 2.076 289 A HA -0.133 4.187 4.320 0.000 0.000 0.220 289 A C 1.911 179.492 177.584 -0.005 0.000 1.160 289 A CA 1.222 53.252 52.037 -0.012 0.000 0.653 289 A CB -0.292 18.698 19.000 -0.015 0.000 0.801 289 A HN 0.186 nan 8.150 nan 0.000 0.455 290 R N -1.558 118.924 120.500 -0.031 0.000 2.468 290 R HA 0.283 4.624 4.340 0.000 0.000 0.280 290 R C 1.018 177.339 176.300 0.035 0.000 0.963 290 R CA 0.399 56.499 56.100 0.001 0.000 1.083 290 R CB 0.118 30.328 30.300 -0.150 0.000 1.200 290 R HN 0.549 nan 8.270 nan 0.000 0.541 291 G N 1.714 110.522 108.800 0.014 0.000 2.249 291 G HA2 -0.284 3.676 3.960 0.000 0.000 0.273 291 G HA3 -0.284 3.676 3.960 0.000 0.000 0.273 291 G C -0.024 174.886 174.900 0.018 0.000 1.036 291 G CA 0.307 45.419 45.100 0.020 0.000 0.824 291 G HN 0.188 nan 8.290 nan 0.000 0.504 292 L N -0.175 121.047 121.223 -0.002 0.000 2.334 292 L HA 0.874 5.214 4.340 0.000 0.000 0.270 292 L C 0.864 177.724 176.870 -0.017 0.000 1.018 292 L CA -0.399 54.438 54.840 -0.006 0.000 0.811 292 L CB 2.154 44.197 42.059 -0.026 0.000 1.271 292 L HN 0.382 nan 8.230 nan 0.000 0.443 293 T N -3.125 111.420 114.554 -0.014 0.000 2.864 293 T HA 0.190 4.541 4.350 0.000 0.000 0.289 293 T C 0.319 175.005 174.700 -0.023 0.000 1.082 293 T CA -0.660 61.431 62.100 -0.016 0.000 1.009 293 T CB 1.713 70.576 68.868 -0.008 0.000 1.234 293 T HN 0.628 nan 8.240 nan 0.000 0.526 294 Q N -0.156 119.631 119.800 -0.022 0.000 2.291 294 Q HA -0.142 4.199 4.340 0.000 0.000 0.206 294 Q C 0.917 176.901 176.000 -0.027 0.000 0.976 294 Q CA 1.981 57.767 55.803 -0.029 0.000 0.875 294 Q CB -0.441 28.284 28.738 -0.022 0.000 0.927 294 Q HN 0.768 nan 8.270 nan 0.000 0.450 295 D N 0.266 120.656 120.400 -0.018 0.000 2.310 295 D HA -0.117 4.523 4.640 0.000 0.000 0.212 295 D C 0.667 176.957 176.300 -0.017 0.000 0.965 295 D CA 0.945 54.936 54.000 -0.014 0.000 0.879 295 D CB 0.081 40.877 40.800 -0.007 0.000 0.921 295 D HN 0.325 nan 8.370 nan 0.000 0.510 296 D N -0.387 120.001 120.400 -0.020 0.000 2.349 296 D HA 0.056 4.696 4.640 0.000 0.000 0.215 296 D C 0.493 176.772 176.300 -0.036 0.000 1.016 296 D CA 0.199 54.189 54.000 -0.017 0.000 0.870 296 D CB 0.768 41.568 40.800 -0.001 0.000 0.917 296 D HN 0.247 nan 8.370 nan 0.000 0.524 297 L N 0.946 122.136 121.223 -0.055 0.000 2.352 297 L HA 0.319 4.659 4.340 0.000 0.000 0.269 297 L C 0.606 177.427 176.870 -0.081 0.000 1.034 297 L CA -1.182 53.602 54.840 -0.093 0.000 0.806 297 L CB 1.713 43.697 42.059 -0.125 0.000 1.244 297 L HN -0.235 nan 8.230 nan 0.000 0.447 298 V N -1.509 118.341 119.914 -0.106 0.000 3.003 298 V HA 0.298 4.418 4.120 0.000 0.000 0.305 298 V C -0.039 176.025 176.094 -0.051 0.000 1.078 298 V CA -0.676 61.584 62.300 -0.067 0.000 1.083 298 V CB 0.721 32.505 31.823 -0.065 0.000 1.039 298 V HN 0.770 nan 8.190 nan 0.000 0.481 299 E N 2.355 122.547 120.200 -0.013 0.000 2.231 299 E HA 0.607 4.957 4.350 0.000 0.000 0.277 299 E C -0.960 175.661 176.600 0.034 0.000 0.999 299 E CA -0.539 55.865 56.400 0.007 0.000 0.827 299 E CB 2.154 31.867 29.700 0.022 0.000 1.101 299 E HN 0.650 nan 8.360 nan 0.000 0.393 300 I N 2.455 123.056 120.570 0.050 0.000 2.411 300 I HA 0.312 4.482 4.170 0.000 0.000 0.284 300 I C -0.041 176.155 176.117 0.131 0.000 1.012 300 I CA -0.638 60.717 61.300 0.092 0.000 1.119 300 I CB 1.542 39.599 38.000 0.096 0.000 1.261 300 I HN 0.509 nan 8.210 nan 0.000 0.448 301 A N 6.303 129.209 122.820 0.143 0.000 2.332 301 A HA 0.643 4.963 4.320 0.000 0.000 0.258 301 A C -1.025 176.719 177.584 0.266 0.000 1.087 301 A CA 0.067 52.214 52.037 0.183 0.000 0.802 301 A CB 0.562 19.634 19.000 0.121 0.000 1.042 301 A HN 0.621 nan 8.150 nan 0.000 0.489 302 F N 0.580 120.611 119.950 0.135 0.000 2.588 302 F HA 0.521 5.048 4.527 0.000 0.000 0.318 302 F C -0.597 175.272 175.800 0.114 0.000 1.155 302 F CA -0.325 57.757 58.000 0.138 0.000 0.967 302 F CB 1.651 40.760 39.000 0.182 0.000 1.236 302 F HN 0.785 nan 8.300 nan 0.000 0.455 303 E N 4.431 124.314 120.200 -0.527 0.000 2.308 303 E HA 0.367 4.717 4.350 0.000 0.000 0.275 303 E C -2.282 173.992 176.600 -0.543 0.000 0.890 303 E CA -0.971 55.211 56.400 -0.363 0.000 0.754 303 E CB 2.481 32.072 29.700 -0.182 0.000 1.207 303 E HN 0.452 nan 8.360 nan 0.000 0.426 304 D N 4.092 124.314 120.400 -0.296 0.000 2.505 304 D HA 0.130 4.770 4.640 0.000 0.000 0.250 304 D C 0.248 176.491 176.300 -0.095 0.000 1.164 304 D CA -0.630 53.255 54.000 -0.192 0.000 0.870 304 D CB 1.836 42.619 40.800 -0.030 0.000 1.160 304 D HN 0.569 nan 8.370 nan 0.000 0.549 305 M N 3.498 123.042 119.600 -0.095 0.000 2.202 305 M HA -0.115 4.365 4.480 0.000 0.000 0.262 305 M C 1.679 177.956 176.300 -0.038 0.000 1.063 305 M CA 1.701 56.962 55.300 -0.065 0.000 1.097 305 M CB -0.176 32.386 32.600 -0.063 0.000 1.382 305 M HN 0.586 nan 8.290 nan 0.000 0.413 306 E N -1.911 118.274 120.200 -0.026 0.000 2.046 306 E HA -0.189 4.161 4.350 0.000 0.000 0.190 306 E C 1.541 178.144 176.600 0.004 0.000 0.982 306 E CA 1.590 57.986 56.400 -0.007 0.000 0.800 306 E CB -0.151 29.551 29.700 0.003 0.000 0.756 306 E HN 0.487 nan 8.360 nan 0.000 0.449 307 T N -1.115 113.450 114.554 0.019 0.000 3.107 307 T HA -0.010 4.340 4.350 0.000 0.000 0.249 307 T C 0.509 175.215 174.700 0.010 0.000 1.096 307 T CA 0.981 63.100 62.100 0.032 0.000 1.012 307 T CB -0.080 68.833 68.868 0.075 0.000 0.977 307 T HN 0.360 nan 8.240 nan 0.000 0.527 308 E N 1.357 121.548 120.200 -0.015 0.000 3.916 308 E HA -0.185 4.165 4.350 0.000 0.000 0.331 308 E C -0.120 176.431 176.600 -0.082 0.000 0.729 308 E CA 1.371 57.744 56.400 -0.044 0.000 1.222 308 E CB -1.871 27.807 29.700 -0.036 0.000 1.633 308 E HN 0.919 nan 8.360 nan 0.000 0.437 309 E N 0.882 121.046 120.200 -0.061 0.000 2.344 309 E HA 0.260 4.610 4.350 0.000 0.000 0.270 309 E C -0.412 176.059 176.600 -0.216 0.000 1.021 309 E CA 0.102 56.397 56.400 -0.174 0.000 0.887 309 E CB 0.735 30.451 29.700 0.028 0.000 0.997 309 E HN 0.321 nan 8.360 nan 0.000 0.429 310 E N 3.004 122.942 120.200 -0.437 0.000 2.621 310 E HA 0.237 4.588 4.350 0.000 0.000 0.263 310 E C -1.548 174.862 176.600 -0.317 0.000 1.033 310 E CA -0.362 55.885 56.400 -0.254 0.000 0.778 310 E CB 0.706 30.309 29.700 -0.161 0.000 1.426 310 E HN 0.363 nan 8.360 nan 0.000 0.394 311 F N 1.177 121.212 119.950 0.142 0.000 2.436 311 F HA 0.237 4.764 4.527 0.000 0.000 0.340 311 F C 1.162 177.019 175.800 0.096 0.000 1.113 311 F CA -0.882 57.187 58.000 0.115 0.000 1.022 311 F CB 1.291 40.368 39.000 0.128 0.000 1.128 311 F HN 0.283 nan 8.300 nan 0.000 0.466 312 D N 0.574 121.127 120.400 0.257 0.000 2.178 312 D HA -0.092 4.548 4.640 0.000 0.000 0.202 312 D C 0.232 176.618 176.300 0.144 0.000 0.974 312 D CA 1.490 55.583 54.000 0.155 0.000 0.841 312 D CB 0.036 40.902 40.800 0.110 0.000 0.953 312 D HN 0.305 nan 8.370 nan 0.000 0.478 313 N N -0.653 118.140 118.700 0.155 0.000 2.493 313 N HA 0.136 4.876 4.740 0.000 0.000 0.279 313 N C -0.735 174.793 175.510 0.029 0.000 1.082 313 N CA -0.499 52.603 53.050 0.086 0.000 0.963 313 N CB 1.187 39.699 38.487 0.042 0.000 1.627 313 N HN -0.151 nan 8.380 nan 0.000 0.499 314 I N 0.722 121.296 120.570 0.007 0.000 4.018 314 I HA 0.409 4.579 4.170 0.000 0.000 0.337 314 I C -0.267 175.774 176.117 -0.127 0.000 1.327 314 I CA -0.259 60.976 61.300 -0.109 0.000 1.100 314 I CB -0.145 37.783 38.000 -0.120 0.000 1.025 314 I HN 0.139 nan 8.210 nan 0.000 0.396 315 V N 3.106 122.977 119.914 -0.072 0.000 2.485 315 V HA 0.077 4.197 4.120 0.000 0.000 0.287 315 V C 0.409 176.460 176.094 -0.072 0.000 1.022 315 V CA 0.169 62.424 62.300 -0.075 0.000 1.067 315 V CB 0.053 31.836 31.823 -0.066 0.000 0.967 315 V HN 0.496 nan 8.190 nan 0.000 0.479 316 E N 4.623 124.782 120.200 -0.070 0.000 2.176 316 E HA 0.483 4.833 4.350 0.000 0.000 0.267 316 E C -1.269 175.384 176.600 0.088 0.000 0.893 316 E CA -0.696 55.703 56.400 -0.001 0.000 0.761 316 E CB 1.961 31.664 29.700 0.005 0.000 1.133 316 E HN 0.465 nan 8.360 nan 0.000 0.409 317 V N 6.711 126.661 119.914 0.060 0.000 2.461 317 V HA 0.295 4.415 4.120 0.000 0.000 0.275 317 V C 0.396 176.536 176.094 0.078 0.000 1.047 317 V CA -0.167 62.172 62.300 0.065 0.000 0.955 317 V CB 0.304 32.142 31.823 0.025 0.000 0.988 317 V HN 0.556 nan 8.190 nan 0.000 0.471 318 I N 1.843 122.465 120.570 0.087 0.000 2.892 318 I HA 0.705 4.875 4.170 0.000 0.000 0.306 318 I C -0.263 175.865 176.117 0.018 0.000 1.078 318 I CA -0.953 60.377 61.300 0.051 0.000 1.032 318 I CB 2.237 40.260 38.000 0.038 0.000 1.229 318 I HN 0.635 nan 8.210 nan 0.000 0.435 319 D N 2.160 122.559 120.400 -0.001 0.000 2.383 319 D HA 0.056 4.696 4.640 0.000 0.000 0.248 319 D C 1.023 177.311 176.300 -0.020 0.000 1.170 319 D CA 0.028 54.023 54.000 -0.009 0.000 0.977 319 D CB 1.593 42.387 40.800 -0.011 0.000 1.120 319 D HN 0.761 nan 8.370 nan 0.000 0.481 320 S N 0.243 115.932 115.700 -0.018 0.000 2.383 320 S HA -0.187 4.283 4.470 0.000 0.000 0.229 320 S C 2.107 176.688 174.600 -0.032 0.000 1.030 320 S CA 1.089 59.275 58.200 -0.022 0.000 1.002 320 S CB -0.761 62.429 63.200 -0.016 0.000 0.829 320 S HN 0.671 nan 8.310 nan 0.000 0.467 321 A N 2.302 125.103 122.820 -0.031 0.000 1.930 321 A HA 0.015 4.335 4.320 0.000 0.000 0.217 321 A C 2.282 179.834 177.584 -0.053 0.000 1.175 321 A CA 1.684 53.700 52.037 -0.036 0.000 0.627 321 A CB -0.705 18.278 19.000 -0.029 0.000 0.815 321 A HN 0.494 nan 8.150 nan 0.000 0.443 322 R N -0.059 120.404 120.500 -0.063 0.000 2.092 322 R HA -0.047 4.293 4.340 0.000 0.000 0.231 322 R C 1.770 177.986 176.300 -0.140 0.000 1.119 322 R CA 1.922 57.962 56.100 -0.100 0.000 0.970 322 R CB -1.099 29.140 30.300 -0.103 0.000 0.864 322 R HN 0.249 nan 8.270 nan 0.000 0.440 323 V N 0.122 119.970 119.914 -0.110 0.000 2.295 323 V HA -0.245 3.875 4.120 0.000 0.000 0.246 323 V C 2.152 178.193 176.094 -0.089 0.000 1.049 323 V CA 2.270 64.506 62.300 -0.107 0.000 1.024 323 V CB -0.634 31.157 31.823 -0.054 0.000 0.648 323 V HN 0.379 nan 8.190 nan 0.000 0.447 324 S N -0.837 114.824 115.700 -0.066 0.000 2.383 324 S HA -0.263 4.207 4.470 0.000 0.000 0.229 324 S C 1.993 176.557 174.600 -0.060 0.000 1.030 324 S CA 1.798 59.966 58.200 -0.054 0.000 1.002 324 S CB -0.294 62.880 63.200 -0.042 0.000 0.829 324 S HN 0.741 nan 8.310 nan 0.000 0.467 325 E N 0.991 121.148 120.200 -0.072 0.000 2.047 325 E HA -0.113 4.237 4.350 0.000 0.000 0.191 325 E C 1.957 178.509 176.600 -0.080 0.000 0.987 325 E CA 0.859 57.217 56.400 -0.070 0.000 0.799 325 E CB -0.151 29.504 29.700 -0.074 0.000 0.752 325 E HN 0.428 nan 8.360 nan 0.000 0.449 326 L N 0.186 121.337 121.223 -0.121 0.000 2.083 326 L HA -0.213 4.127 4.340 0.000 0.000 0.209 326 L C 2.716 179.547 176.870 -0.064 0.000 1.083 326 L CA 1.120 55.885 54.840 -0.124 0.000 0.752 326 L CB -0.334 41.584 42.059 -0.234 0.000 0.899 326 L HN 0.294 nan 8.230 nan 0.000 0.433 327 M N -0.598 118.965 119.600 -0.061 0.000 2.086 327 M HA -0.221 4.259 4.480 0.000 0.000 0.261 327 M C 1.796 178.072 176.300 -0.039 0.000 1.067 327 M CA 1.954 57.227 55.300 -0.044 0.000 1.116 327 M CB -0.652 31.921 32.600 -0.046 0.000 1.348 327 M HN 0.274 nan 8.290 nan 0.000 0.407 328 N N -0.061 118.614 118.700 -0.040 0.000 2.453 328 N HA -0.127 4.613 4.740 0.000 0.000 0.183 328 N C 1.105 176.600 175.510 -0.026 0.000 1.041 328 N CA 0.714 53.744 53.050 -0.034 0.000 0.900 328 N CB 0.080 38.547 38.487 -0.033 0.000 0.961 328 N HN 0.422 nan 8.380 nan 0.000 0.443 329 E N -0.213 119.973 120.200 -0.023 0.000 2.447 329 E HA 0.105 4.455 4.350 0.000 0.000 0.195 329 E C -0.209 176.394 176.600 0.004 0.000 1.028 329 E CA 0.010 56.404 56.400 -0.010 0.000 0.876 329 E CB 0.488 30.182 29.700 -0.010 0.000 0.885 329 E HN 0.130 nan 8.360 nan 0.000 0.500 330 S N 1.448 117.150 115.700 0.004 0.000 2.565 330 S HA 0.055 4.525 4.470 0.000 0.000 0.276 330 S C 0.419 175.030 174.600 0.019 0.000 1.326 330 S CA -0.441 57.774 58.200 0.026 0.000 1.045 330 S CB 0.952 64.161 63.200 0.015 0.000 0.918 330 S HN 0.130 nan 8.310 nan 0.000 0.505 331 D N 0.866 121.304 120.400 0.064 0.000 2.355 331 D HA 0.291 4.931 4.640 0.000 0.000 0.206 331 D C 0.323 176.642 176.300 0.031 0.000 1.010 331 D CA 0.476 54.510 54.000 0.057 0.000 0.875 331 D CB 0.407 41.259 40.800 0.087 0.000 0.966 331 D HN 0.554 nan 8.370 nan 0.000 0.512 332 A N 0.343 123.177 122.820 0.023 0.000 2.547 332 A HA 0.537 4.857 4.320 0.000 0.000 0.297 332 A C -1.300 176.061 177.584 -0.372 0.000 1.056 332 A CA -0.549 51.331 52.037 -0.261 0.000 0.688 332 A CB 1.777 20.472 19.000 -0.508 0.000 1.282 332 A HN -0.112 nan 8.150 nan 0.000 0.400 333 V N 2.105 121.733 119.914 -0.478 0.000 2.444 333 V HA 0.463 4.583 4.120 0.000 0.000 0.294 333 V C -1.098 174.648 176.094 -0.580 0.000 1.022 333 V CA -0.296 61.764 62.300 -0.401 0.000 0.850 333 V CB 1.044 32.730 31.823 -0.228 0.000 0.992 333 V HN 0.707 nan 8.190 nan 0.000 0.426 334 F N 2.513 122.188 119.950 -0.458 0.000 2.424 334 F HA 0.522 5.049 4.527 0.000 0.000 0.356 334 F C 0.956 176.403 175.800 -0.587 0.000 1.110 334 F CA 0.295 57.960 58.000 -0.559 0.000 1.161 334 F CB 1.405 40.135 39.000 -0.449 0.000 1.115 334 F HN 0.410 nan 8.300 nan 0.000 0.507 335 S N 3.916 119.227 115.700 -0.648 0.000 2.532 335 S HA 0.816 5.287 4.470 0.000 0.000 0.301 335 S C -0.960 173.142 174.600 -0.829 0.000 1.083 335 S CA -0.563 57.336 58.200 -0.501 0.000 1.025 335 S CB 1.280 64.309 63.200 -0.284 0.000 1.056 335 S HN 0.364 nan 8.310 nan 0.000 0.494 336 F N 0.000 119.939 119.950 -0.019 0.000 2.286 336 F HA 0.000 4.527 4.527 0.000 0.000 0.279 336 F CA 0.000 57.988 58.000 -0.019 0.000 1.383 336 F CB 0.000 39.073 39.000 0.122 0.000 1.145 336 F HN 0.000 nan 8.300 nan 0.000 0.574