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 3cm2_1_C DATA FIRST_RESID 253 DATA SEQUENCE STNLPRNPSM ADYEARIFTF GTWIYSVNKE QLARAGFYAL GEGDKVKCFH DATA SEQUENCE CGGGLTDWKP SEDPWEQHAK WYPGCKYLLE QKGQEYINNI HLTHSLEECL DATA SEQUENCE VR 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 253 S HA 0.000 nan 4.470 nan 0.000 0.327 253 S C 0.000 174.619 174.600 0.031 0.000 1.055 253 S CA 0.000 58.221 58.200 0.035 0.000 1.107 253 S CB 0.000 63.216 63.200 0.027 0.000 0.593 254 T N 2.667 117.242 114.554 0.035 0.000 4.125 254 T HA -0.122 4.228 4.350 -0.000 0.000 0.357 254 T C 0.101 174.829 174.700 0.047 0.000 0.756 254 T CA 0.539 62.660 62.100 0.035 0.000 1.980 254 T CB -2.008 66.874 68.868 0.024 0.000 1.834 254 T HN 0.819 nan 8.240 nan 0.000 0.876 255 N N 1.393 120.136 118.700 0.072 0.000 2.542 255 N HA 0.145 4.885 4.740 -0.000 0.000 0.234 255 N C 0.779 176.380 175.510 0.151 0.000 1.257 255 N CA 0.137 53.259 53.050 0.119 0.000 0.883 255 N CB -0.077 38.492 38.487 0.135 0.000 1.197 255 N HN 0.658 nan 8.380 nan 0.000 0.488 256 L N 1.542 122.792 121.223 0.044 0.000 2.516 256 L HA 0.032 4.372 4.340 -0.000 0.000 0.288 256 L C -1.394 175.287 176.870 -0.315 0.000 1.246 256 L CA -1.029 53.778 54.840 -0.055 0.000 0.844 256 L CB -0.506 41.530 42.059 -0.039 0.000 1.106 256 L HN 0.028 nan 8.230 nan 0.000 0.509 257 P HA -0.012 nan 4.420 nan 0.000 0.270 257 P C -0.111 177.014 177.300 -0.290 0.000 1.221 257 P CA 0.023 62.689 63.100 -0.724 0.000 0.788 257 P CB 0.659 32.193 31.700 -0.275 0.000 0.904 258 R N 0.297 120.671 120.500 -0.211 0.000 2.112 258 R HA 0.049 4.389 4.340 -0.000 0.000 0.216 258 R C 0.753 177.042 176.300 -0.017 0.000 1.080 258 R CA 0.647 56.700 56.100 -0.077 0.000 0.996 258 R CB 0.021 30.291 30.300 -0.049 0.000 0.902 258 R HN 0.462 nan 8.270 nan 0.000 0.449 259 N N 0.497 119.217 118.700 0.034 0.000 2.904 259 N HA 0.161 4.901 4.740 -0.000 0.000 0.257 259 N C -2.346 173.209 175.510 0.076 0.000 1.363 259 N CA -2.018 51.066 53.050 0.056 0.000 0.856 259 N CB 1.431 39.975 38.487 0.095 0.000 1.166 259 N HN -0.166 nan 8.380 nan 0.000 0.499 260 P HA -0.143 nan 4.420 nan 0.000 0.217 260 P C 1.330 178.602 177.300 -0.047 0.000 1.148 260 P CA 1.169 64.281 63.100 0.019 0.000 0.828 260 P CB 0.254 31.951 31.700 -0.004 0.000 0.783 261 S N -2.193 113.461 115.700 -0.077 0.000 2.507 261 S HA -0.046 4.424 4.470 -0.000 0.000 0.235 261 S C 1.481 175.966 174.600 -0.192 0.000 0.988 261 S CA 0.841 58.965 58.200 -0.126 0.000 0.944 261 S CB -0.815 62.311 63.200 -0.124 0.000 0.762 261 S HN -0.046 nan 8.310 nan 0.000 0.526 262 M N 0.544 120.019 119.600 -0.208 0.000 2.405 262 M HA 0.452 4.932 4.480 -0.000 0.000 0.292 262 M C 1.856 177.894 176.300 -0.437 0.000 1.111 262 M CA 0.215 55.334 55.300 -0.302 0.000 0.979 262 M CB -0.387 31.946 32.600 -0.446 0.000 1.426 262 M HN 0.483 nan 8.290 nan 0.000 0.509 263 A N 0.252 122.804 122.820 -0.446 0.000 1.972 263 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 263 A C 0.631 177.814 177.584 -0.668 0.000 1.169 263 A CA 1.234 52.773 52.037 -0.831 0.000 0.635 263 A CB -0.348 18.489 19.000 -0.272 0.000 0.810 263 A HN 0.312 nan 8.150 nan 0.000 0.446 264 D N -2.009 118.182 120.400 -0.349 0.000 2.308 264 D HA 0.288 4.928 4.640 -0.000 0.000 0.251 264 D C 0.647 176.868 176.300 -0.132 0.000 1.127 264 D CA -0.369 53.523 54.000 -0.180 0.000 0.876 264 D CB 0.661 41.395 40.800 -0.110 0.000 1.176 264 D HN 0.312 nan 8.370 nan 0.000 0.446 265 Y N 3.002 123.221 120.300 -0.134 0.000 2.165 265 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 265 Y C 1.744 177.635 175.900 -0.015 0.000 1.155 265 Y CA 1.705 59.769 58.100 -0.060 0.000 1.164 265 Y CB 0.327 38.783 38.460 -0.006 0.000 0.978 265 Y HN 0.348 nan 8.280 nan 0.000 0.513 266 E N 0.534 120.722 120.200 -0.019 0.000 2.058 266 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 266 E C 2.488 179.031 176.600 -0.094 0.000 0.997 266 E CA 1.202 57.565 56.400 -0.063 0.000 0.801 266 E CB -0.887 28.823 29.700 0.017 0.000 0.746 266 E HN 0.590 nan 8.360 nan 0.000 0.450 267 A N 1.716 124.471 122.820 -0.109 0.000 1.948 267 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 267 A C 2.177 179.726 177.584 -0.058 0.000 1.177 267 A CA 1.765 53.733 52.037 -0.115 0.000 0.636 267 A CB -0.458 18.438 19.000 -0.173 0.000 0.815 267 A HN 0.151 nan 8.150 nan 0.000 0.449 268 R N -0.627 119.807 120.500 -0.109 0.000 2.075 268 R HA -0.016 4.324 4.340 -0.000 0.000 0.226 268 R C 2.016 178.343 176.300 0.045 0.000 1.114 268 R CA 1.418 57.506 56.100 -0.021 0.000 0.972 268 R CB -0.600 29.711 30.300 0.019 0.000 0.869 268 R HN 0.710 nan 8.270 nan 0.000 0.437 269 I N -1.146 119.332 120.570 -0.153 0.000 2.394 269 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 269 I C 2.196 178.367 176.117 0.090 0.000 1.136 269 I CA 1.155 62.425 61.300 -0.049 0.000 1.425 269 I CB -0.691 37.133 38.000 -0.293 0.000 1.079 269 I HN -0.064 nan 8.210 nan 0.000 0.425 270 F N 2.949 122.859 119.950 -0.067 0.000 2.120 270 F HA -0.309 4.218 4.527 -0.000 0.000 0.300 270 F C 2.654 178.425 175.800 -0.048 0.000 1.095 270 F CA 2.370 60.342 58.000 -0.048 0.000 1.249 270 F CB -0.746 38.210 39.000 -0.073 0.000 0.995 270 F HN 0.276 nan 8.300 nan 0.000 0.480 271 T N -2.520 111.946 114.554 -0.147 0.000 3.051 271 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 271 T C 1.309 175.723 174.700 -0.477 0.000 1.127 271 T CA 0.982 62.874 62.100 -0.347 0.000 1.107 271 T CB -1.174 67.520 68.868 -0.291 0.000 0.898 271 T HN 0.299 nan 8.240 nan 0.000 0.517 272 F N 1.230 121.076 119.950 -0.174 0.000 2.639 272 F HA 0.485 5.012 4.527 -0.000 0.000 0.300 272 F C 2.233 178.007 175.800 -0.043 0.000 1.109 272 F CA -0.749 57.186 58.000 -0.109 0.000 1.335 272 F CB -0.203 38.632 39.000 -0.276 0.000 1.014 272 F HN 0.228 nan 8.300 nan 0.000 0.537 273 G N 0.225 108.988 108.800 -0.062 0.000 2.513 273 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 273 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 273 G C 1.223 176.134 174.900 0.018 0.000 1.160 273 G CA 1.540 46.588 45.100 -0.086 0.000 0.767 273 G HN 0.315 nan 8.290 nan 0.000 0.571 274 T N -0.469 114.116 114.554 0.052 0.000 3.275 274 T HA 0.170 4.520 4.350 -0.000 0.000 0.265 274 T C -0.102 174.678 174.700 0.134 0.000 0.978 274 T CA -0.726 61.409 62.100 0.057 0.000 0.923 274 T CB -0.053 68.814 68.868 -0.002 0.000 1.126 274 T HN 0.363 nan 8.240 nan 0.000 0.538 275 W N 3.384 124.700 121.300 0.028 0.000 2.529 275 W HA 0.247 4.907 4.660 -0.000 0.000 0.319 275 W C 0.567 177.065 176.519 -0.035 0.000 1.362 275 W CA -0.696 56.700 57.345 0.086 0.000 1.348 275 W CB 0.215 29.795 29.460 0.200 0.000 1.403 275 W HN 0.481 nan 8.180 nan 0.000 0.519 276 I N 3.218 123.435 120.570 -0.589 0.000 3.956 276 I HA 0.169 4.339 4.170 -0.000 0.000 0.333 276 I C -0.497 175.163 176.117 -0.761 0.000 1.302 276 I CA -0.221 60.705 61.300 -0.622 0.000 1.122 276 I CB -0.283 37.327 38.000 -0.650 0.000 1.013 276 I HN 0.101 nan 8.210 nan 0.000 0.405 277 Y N 1.487 121.310 120.300 -0.796 0.000 2.374 277 Y HA 0.328 4.878 4.550 -0.000 0.000 0.322 277 Y C 2.066 177.855 175.900 -0.185 0.000 1.275 277 Y CA -0.093 57.677 58.100 -0.550 0.000 1.307 277 Y CB 1.196 39.194 38.460 -0.770 0.000 1.282 277 Y HN 0.021 nan 8.280 nan 0.000 0.509 278 S N -0.962 114.804 115.700 0.109 0.000 2.402 278 S HA -0.044 4.426 4.470 -0.000 0.000 0.229 278 S C 0.504 175.186 174.600 0.137 0.000 1.021 278 S CA 0.223 58.486 58.200 0.105 0.000 0.974 278 S CB -0.610 62.646 63.200 0.094 0.000 0.800 278 S HN 0.313 nan 8.310 nan 0.000 0.484 279 V N 4.475 124.488 119.914 0.165 0.000 2.450 279 V HA 0.083 4.203 4.120 -0.000 0.000 0.281 279 V C 0.824 176.948 176.094 0.050 0.000 1.019 279 V CA -0.560 61.770 62.300 0.049 0.000 1.062 279 V CB -0.315 31.379 31.823 -0.215 0.000 0.979 279 V HN 0.544 nan 8.190 nan 0.000 0.477 280 N N 5.077 123.755 118.700 -0.038 0.000 2.356 280 N HA -0.047 4.693 4.740 -0.000 0.000 0.252 280 N C 1.274 176.583 175.510 -0.334 0.000 1.241 280 N CA 0.290 53.282 53.050 -0.097 0.000 0.861 280 N CB 0.759 39.210 38.487 -0.060 0.000 1.075 280 N HN 0.843 nan 8.380 nan 0.000 0.461 281 K N 2.920 123.058 120.400 -0.437 0.000 2.116 281 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 281 K C 1.126 177.318 176.600 -0.680 0.000 1.052 281 K CA 0.925 56.653 56.287 -0.932 0.000 0.952 281 K CB -0.018 31.922 32.500 -0.934 0.000 0.729 281 K HN 0.396 nan 8.250 nan 0.000 0.446 282 E N 1.563 121.587 120.200 -0.294 0.000 2.077 282 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 282 E C 2.162 178.737 176.600 -0.042 0.000 0.989 282 E CA 1.505 57.865 56.400 -0.067 0.000 0.800 282 E CB -0.097 29.624 29.700 0.034 0.000 0.746 282 E HN 0.385 nan 8.360 nan 0.000 0.452 283 Q N -0.056 119.679 119.800 -0.108 0.000 2.030 283 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 283 Q C 2.242 178.144 176.000 -0.162 0.000 0.986 283 Q CA 1.343 57.096 55.803 -0.083 0.000 0.843 283 Q CB -0.207 28.491 28.738 -0.066 0.000 0.904 283 Q HN 0.270 nan 8.270 nan 0.000 0.420 284 L N -0.102 120.939 121.223 -0.303 0.000 2.012 284 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 284 L C 2.475 179.314 176.870 -0.052 0.000 1.073 284 L CA 1.259 55.958 54.840 -0.236 0.000 0.748 284 L CB -0.585 41.101 42.059 -0.621 0.000 0.891 284 L HN 0.245 nan 8.230 nan 0.000 0.431 285 A N -0.440 122.296 122.820 -0.141 0.000 1.933 285 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 285 A C 2.411 180.139 177.584 0.240 0.000 1.175 285 A CA 1.453 53.529 52.037 0.066 0.000 0.628 285 A CB -0.482 18.454 19.000 -0.107 0.000 0.814 285 A HN 0.301 nan 8.150 nan 0.000 0.444 286 R N -0.739 119.912 120.500 0.251 0.000 2.092 286 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 286 R C 2.142 178.527 176.300 0.142 0.000 1.119 286 R CA 1.063 57.327 56.100 0.274 0.000 0.970 286 R CB -0.332 30.103 30.300 0.224 0.000 0.864 286 R HN 0.485 nan 8.270 nan 0.000 0.440 287 A N -0.334 122.267 122.820 -0.366 0.000 2.239 287 A HA 0.124 4.444 4.320 -0.000 0.000 0.209 287 A C 1.342 178.680 177.584 -0.410 0.000 1.171 287 A CA 1.046 52.418 52.037 -1.109 0.000 0.768 287 A CB -0.187 18.167 19.000 -1.076 0.000 0.790 287 A HN 0.515 nan 8.150 nan 0.000 0.478 288 G N -2.340 106.421 108.800 -0.065 0.000 2.176 288 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.232 288 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.232 288 G C -0.029 174.854 174.900 -0.028 0.000 0.986 288 G CA 0.027 45.103 45.100 -0.040 0.000 0.643 288 G HN 0.326 nan 8.290 nan 0.000 0.522 289 F N 1.035 121.058 119.950 0.121 0.000 2.389 289 F HA 0.662 5.189 4.527 -0.000 0.000 0.337 289 F C 0.742 176.654 175.800 0.187 0.000 1.112 289 F CA -0.716 57.312 58.000 0.046 0.000 1.192 289 F CB 0.513 39.510 39.000 -0.006 0.000 1.185 289 F HN 0.305 nan 8.300 nan 0.000 0.552 290 Y N -0.016 120.422 120.300 0.230 0.000 2.536 290 Y HA 0.855 5.405 4.550 -0.000 0.000 0.347 290 Y C -0.641 175.060 175.900 -0.331 0.000 1.000 290 Y CA -2.295 55.749 58.100 -0.094 0.000 1.051 290 Y CB 0.577 38.982 38.460 -0.092 0.000 1.259 290 Y HN 0.742 nan 8.280 nan 0.000 0.468 291 A N 3.051 125.400 122.820 -0.785 0.000 2.340 291 A HA 0.428 4.748 4.320 -0.000 0.000 0.268 291 A C 0.424 177.937 177.584 -0.119 0.000 1.100 291 A CA -0.662 51.061 52.037 -0.522 0.000 0.803 291 A CB 0.274 18.843 19.000 -0.719 0.000 1.043 291 A HN 1.063 nan 8.150 nan 0.000 0.488 292 L N 1.483 122.689 121.223 -0.029 0.000 2.249 292 L HA 0.197 4.537 4.340 -0.000 0.000 0.207 292 L C 1.861 178.755 176.870 0.039 0.000 1.090 292 L CA 1.190 56.052 54.840 0.037 0.000 0.802 292 L CB -0.112 41.961 42.059 0.023 0.000 0.947 292 L HN 1.146 nan 8.230 nan 0.000 0.453 293 G N -0.022 108.809 108.800 0.051 0.000 2.179 293 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 293 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 293 G C 0.143 175.076 174.900 0.054 0.000 0.990 293 G CA -0.393 44.738 45.100 0.052 0.000 0.646 293 G HN 0.353 nan 8.290 nan 0.000 0.517 294 E N 0.968 121.201 120.200 0.054 0.000 2.103 294 E HA 0.472 4.822 4.350 -0.000 0.000 0.254 294 E C 1.216 177.842 176.600 0.044 0.000 0.940 294 E CA 0.241 56.665 56.400 0.039 0.000 0.771 294 E CB 0.627 30.339 29.700 0.020 0.000 1.153 294 E HN 1.110 nan 8.360 nan 0.000 0.428 295 G N 4.386 113.227 108.800 0.068 0.000 2.611 295 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.301 295 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.301 295 G C 0.444 175.310 174.900 -0.057 0.000 1.233 295 G CA 0.560 45.702 45.100 0.071 0.000 0.993 295 G HN 0.695 nan 8.290 nan 0.000 0.553 296 D N 1.108 121.282 120.400 -0.378 0.000 2.358 296 D HA 0.161 4.801 4.640 -0.000 0.000 0.224 296 D C 0.642 177.007 176.300 0.109 0.000 1.123 296 D CA 0.103 53.845 54.000 -0.429 0.000 0.833 296 D CB -0.141 40.109 40.800 -0.917 0.000 0.946 296 D HN 0.613 nan 8.370 nan 0.000 0.505 297 K N 0.642 121.081 120.400 0.066 0.000 2.472 297 K HA 0.248 4.568 4.320 -0.000 0.000 0.280 297 K C 0.149 176.790 176.600 0.068 0.000 1.028 297 K CA -0.020 56.300 56.287 0.055 0.000 1.045 297 K CB 1.271 33.771 32.500 0.001 0.000 0.902 297 K HN 0.137 nan 8.250 nan 0.000 0.478 298 V N -0.202 119.727 119.914 0.024 0.000 3.040 298 V HA 0.659 4.778 4.120 -0.000 0.000 0.312 298 V C -0.874 175.129 176.094 -0.152 0.000 1.115 298 V CA -1.086 61.158 62.300 -0.093 0.000 0.998 298 V CB 2.048 33.825 31.823 -0.077 0.000 1.042 298 V HN 0.761 nan 8.190 nan 0.000 0.433 299 K N 1.480 121.702 120.400 -0.297 0.000 2.498 299 K HA 0.637 4.957 4.320 -0.000 0.000 0.254 299 K C -1.162 175.303 176.600 -0.225 0.000 0.933 299 K CA -0.457 55.659 56.287 -0.284 0.000 0.806 299 K CB 2.075 34.313 32.500 -0.438 0.000 1.301 299 K HN 1.190 nan 8.250 nan 0.000 0.432 300 C N 6.047 125.294 119.300 -0.090 0.000 2.499 300 C HA 0.296 4.756 4.460 -0.000 0.000 0.386 300 C C 1.809 176.789 174.990 -0.016 0.000 1.293 300 C CA -0.619 58.273 59.018 -0.209 0.000 1.884 300 C CB -1.328 26.130 27.740 -0.469 0.000 2.509 300 C HN 0.944 nan 8.230 nan 0.000 0.566 301 F N 3.445 123.449 119.950 0.090 0.000 2.307 301 F HA -0.071 4.456 4.527 -0.000 0.000 0.301 301 F C 2.064 177.892 175.800 0.047 0.000 1.076 301 F CA 2.021 60.117 58.000 0.160 0.000 1.383 301 F CB -0.768 38.266 39.000 0.057 0.000 1.055 301 F HN 0.820 nan 8.300 nan 0.000 0.526 302 H N 0.312 118.778 119.070 -1.007 0.000 2.406 302 H HA 0.047 4.603 4.556 -0.000 0.000 0.304 302 H C 2.101 177.237 175.328 -0.321 0.000 1.042 302 H CA 1.686 57.210 56.048 -0.873 0.000 1.360 302 H CB -0.030 29.091 29.762 -1.068 0.000 1.448 302 H HN 0.473 nan 8.280 nan 0.000 0.553 303 C N -1.217 118.052 119.300 -0.051 0.000 3.065 303 C HA 0.533 4.993 4.460 -0.000 0.000 0.285 303 C C 1.798 176.730 174.990 -0.096 0.000 1.257 303 C CA 0.608 59.629 59.018 0.006 0.000 1.691 303 C CB 0.196 27.993 27.740 0.095 0.000 2.089 303 C HN 0.695 nan 8.230 nan 0.000 0.630 304 G N 0.724 109.439 108.800 -0.142 0.000 2.179 304 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.260 304 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.260 304 G C 0.513 175.227 174.900 -0.310 0.000 0.977 304 G CA 0.290 45.300 45.100 -0.151 0.000 0.641 304 G HN 1.345 nan 8.290 nan 0.000 0.533 305 G N 0.406 108.852 108.800 -0.589 0.000 2.313 305 G HA2 0.601 4.561 3.960 -0.000 0.000 0.250 305 G HA3 0.601 4.561 3.960 -0.000 0.000 0.250 305 G C 0.548 175.097 174.900 -0.585 0.000 1.281 305 G CA 0.760 45.058 45.100 -1.337 0.000 0.917 305 G HN 1.275 nan 8.290 nan 0.000 0.501 306 G N 0.363 108.961 108.800 -0.336 0.000 2.420 306 G HA2 0.583 4.543 3.960 -0.000 0.000 0.331 306 G HA3 0.583 4.543 3.960 -0.000 0.000 0.331 306 G C -1.336 173.494 174.900 -0.117 0.000 1.168 306 G CA -0.564 44.451 45.100 -0.141 0.000 0.936 306 G HN 0.514 nan 8.290 nan 0.000 0.479 307 L N 1.351 122.469 121.223 -0.174 0.000 2.470 307 L HA 0.622 4.962 4.340 -0.000 0.000 0.268 307 L C 0.396 177.137 176.870 -0.214 0.000 0.964 307 L CA -0.637 53.995 54.840 -0.347 0.000 0.839 307 L CB 1.679 43.433 42.059 -0.508 0.000 1.276 307 L HN 0.769 nan 8.230 nan 0.000 0.403 308 T N -1.259 113.102 114.554 -0.323 0.000 2.883 308 T HA 0.530 4.880 4.350 -0.000 0.000 0.284 308 T C -0.357 174.169 174.700 -0.291 0.000 1.041 308 T CA -0.714 61.277 62.100 -0.181 0.000 1.007 308 T CB 1.621 70.405 68.868 -0.141 0.000 1.220 308 T HN 0.495 nan 8.240 nan 0.000 0.552 309 D N -0.424 119.901 120.400 -0.125 0.000 2.705 309 D HA -0.141 4.499 4.640 -0.000 0.000 0.240 309 D C -1.367 174.871 176.300 -0.103 0.000 1.137 309 D CA 0.187 54.125 54.000 -0.104 0.000 0.677 309 D CB -1.377 39.351 40.800 -0.120 0.000 1.049 309 D HN 0.552 nan 8.370 nan 0.000 0.427 310 W N 2.291 123.523 121.300 -0.113 0.000 2.469 310 W HA 0.223 4.883 4.660 -0.000 0.000 0.321 310 W C 1.142 177.653 176.519 -0.013 0.000 1.415 310 W CA -0.431 56.883 57.345 -0.052 0.000 1.308 310 W CB 0.493 29.932 29.460 -0.036 0.000 1.368 310 W HN -0.160 nan 8.180 nan 0.000 0.546 311 K N 5.706 126.210 120.400 0.173 0.000 2.355 311 K HA 0.014 4.334 4.320 -0.000 0.000 0.270 311 K C -1.145 175.571 176.600 0.194 0.000 1.003 311 K CA -1.524 54.850 56.287 0.145 0.000 0.957 311 K CB 0.103 32.662 32.500 0.098 0.000 0.939 311 K HN 0.229 nan 8.250 nan 0.000 0.482 312 P HA -0.116 nan 4.420 nan 0.000 0.225 312 P C 0.500 177.886 177.300 0.144 0.000 1.148 312 P CA 1.120 64.304 63.100 0.140 0.000 0.779 312 P CB 0.298 32.057 31.700 0.098 0.000 0.780 313 S N -2.088 113.699 115.700 0.146 0.000 2.503 313 S HA 0.093 4.563 4.470 -0.000 0.000 0.215 313 S C 0.796 175.506 174.600 0.183 0.000 1.003 313 S CA -0.297 57.986 58.200 0.138 0.000 0.910 313 S CB -0.454 62.810 63.200 0.108 0.000 0.790 313 S HN 0.152 nan 8.310 nan 0.000 0.514 314 E N 1.942 122.290 120.200 0.246 0.000 2.398 314 E HA 0.239 4.589 4.350 -0.000 0.000 0.263 314 E C -0.945 175.889 176.600 0.391 0.000 1.046 314 E CA 0.027 56.617 56.400 0.317 0.000 0.908 314 E CB 0.389 30.297 29.700 0.346 0.000 0.963 314 E HN 0.273 nan 8.360 nan 0.000 0.431 315 D N 2.724 123.357 120.400 0.388 0.000 2.256 315 D HA 0.182 4.822 4.640 -0.000 0.000 0.240 315 D C -2.046 174.563 176.300 0.516 0.000 1.062 315 D CA -2.219 52.011 54.000 0.384 0.000 0.832 315 D CB 1.490 42.490 40.800 0.334 0.000 1.135 315 D HN 0.004 nan 8.370 nan 0.000 0.484 316 P HA -0.159 nan 4.420 nan 0.000 0.214 316 P C 0.890 178.563 177.300 0.623 0.000 1.169 316 P CA 1.461 64.858 63.100 0.496 0.000 0.908 316 P CB 0.003 31.777 31.700 0.124 0.000 0.791 317 W N 0.079 121.686 121.300 0.512 0.000 2.363 317 W HA -0.118 4.542 4.660 -0.000 0.000 0.296 317 W C 2.505 179.355 176.519 0.552 0.000 1.212 317 W CA 0.739 58.365 57.345 0.469 0.000 1.260 317 W CB -0.534 29.073 29.460 0.245 0.000 1.131 317 W HN 0.062 nan 8.180 nan 0.000 0.530 318 E N -0.231 120.404 120.200 0.726 0.000 2.047 318 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 318 E C 2.218 179.076 176.600 0.431 0.000 0.987 318 E CA 0.999 57.707 56.400 0.513 0.000 0.799 318 E CB -0.248 29.678 29.700 0.378 0.000 0.752 318 E HN 0.211 nan 8.360 nan 0.000 0.449 319 Q N -0.101 119.977 119.800 0.463 0.000 2.084 319 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 319 Q C 1.953 178.301 176.000 0.580 0.000 0.978 319 Q CA 1.417 57.466 55.803 0.411 0.000 0.844 319 Q CB -0.647 28.205 28.738 0.190 0.000 0.898 319 Q HN 0.546 nan 8.270 nan 0.000 0.426 320 H N 0.003 119.454 119.070 0.635 0.000 2.352 320 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 320 H C 1.831 177.481 175.328 0.536 0.000 1.097 320 H CA 1.283 57.756 56.048 0.709 0.000 1.311 320 H CB 0.306 30.469 29.762 0.669 0.000 1.377 320 H HN 0.306 nan 8.280 nan 0.000 0.504 321 A N 0.843 124.035 122.820 0.621 0.000 1.898 321 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 321 A C 2.246 180.005 177.584 0.291 0.000 1.181 321 A CA 1.490 53.779 52.037 0.420 0.000 0.620 321 A CB -0.444 18.785 19.000 0.383 0.000 0.819 321 A HN 0.444 nan 8.150 nan 0.000 0.442 322 K N -1.408 119.057 120.400 0.108 0.000 2.002 322 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 322 K C 1.853 178.286 176.600 -0.278 0.000 1.048 322 K CA 1.801 57.906 56.287 -0.304 0.000 0.930 322 K CB -0.305 31.834 32.500 -0.600 0.000 0.714 322 K HN 0.623 nan 8.250 nan 0.000 0.438 323 W N -0.517 120.659 121.300 -0.206 0.000 2.494 323 W HA -0.007 4.653 4.660 -0.000 0.000 0.286 323 W C 0.376 176.506 176.519 -0.649 0.000 1.218 323 W CA 0.290 57.283 57.345 -0.585 0.000 1.313 323 W CB 0.214 29.067 29.460 -1.010 0.000 1.105 323 W HN 0.039 nan 8.180 nan 0.000 0.561 324 Y N -0.096 120.466 120.300 0.437 0.000 2.470 324 Y HA 0.271 4.821 4.550 -0.000 0.000 0.352 324 Y C -1.726 174.354 175.900 0.300 0.000 0.967 324 Y CA -2.040 56.272 58.100 0.352 0.000 1.121 324 Y CB 0.030 38.712 38.460 0.369 0.000 1.149 324 Y HN -0.194 nan 8.280 nan 0.000 0.641 325 P HA -0.094 nan 4.420 nan 0.000 0.225 325 P C 1.470 178.831 177.300 0.101 0.000 1.148 325 P CA 1.279 64.468 63.100 0.149 0.000 0.779 325 P CB 0.329 31.996 31.700 -0.056 0.000 0.780 326 G N -0.526 108.351 108.800 0.127 0.000 2.712 326 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.212 326 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.212 326 G C 0.460 175.416 174.900 0.092 0.000 1.142 326 G CA -0.170 44.983 45.100 0.088 0.000 0.789 326 G HN 0.385 nan 8.290 nan 0.000 0.535 327 C N 1.240 120.623 119.300 0.139 0.000 2.538 327 C HA 0.202 4.662 4.460 -0.000 0.000 0.408 327 C C 2.233 177.203 174.990 -0.033 0.000 1.421 327 C CA 0.050 59.126 59.018 0.098 0.000 1.642 327 C CB 0.291 28.145 27.740 0.190 0.000 2.553 327 C HN 0.615 nan 8.230 nan 0.000 0.604 328 K N 3.766 124.078 120.400 -0.147 0.000 2.155 328 K HA -0.132 4.188 4.320 -0.000 0.000 0.203 328 K C 1.615 178.036 176.600 -0.298 0.000 1.052 328 K CA 1.516 57.663 56.287 -0.232 0.000 0.948 328 K CB -0.328 32.040 32.500 -0.220 0.000 0.728 328 K HN 0.911 nan 8.250 nan 0.000 0.448 329 Y N 1.122 121.073 120.300 -0.581 0.000 2.163 329 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 329 Y C 1.857 177.696 175.900 -0.102 0.000 1.136 329 Y CA 1.310 59.228 58.100 -0.304 0.000 1.147 329 Y CB -0.384 37.926 38.460 -0.249 0.000 0.987 329 Y HN 0.101 nan 8.280 nan 0.000 0.509 330 L N 0.104 121.265 121.223 -0.103 0.000 1.997 330 L HA -0.247 4.093 4.340 -0.000 0.000 0.216 330 L C 2.334 179.066 176.870 -0.230 0.000 1.074 330 L CA 2.066 56.816 54.840 -0.149 0.000 0.763 330 L CB -1.412 40.562 42.059 -0.142 0.000 0.890 330 L HN 0.418 nan 8.230 nan 0.000 0.434 331 L N 0.355 121.482 121.223 -0.160 0.000 1.990 331 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 331 L C 2.633 179.390 176.870 -0.189 0.000 1.072 331 L CA 2.466 57.222 54.840 -0.139 0.000 0.755 331 L CB -1.032 40.974 42.059 -0.089 0.000 0.889 331 L HN 0.692 nan 8.230 nan 0.000 0.432 332 E N -2.051 118.027 120.200 -0.203 0.000 2.418 332 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 332 E C 1.610 178.046 176.600 -0.273 0.000 1.026 332 E CA 0.594 56.880 56.400 -0.189 0.000 0.862 332 E CB -0.229 29.398 29.700 -0.123 0.000 0.799 332 E HN 0.616 nan 8.360 nan 0.000 0.518 333 Q N 0.009 119.558 119.800 -0.419 0.000 2.373 333 Q HA 0.106 4.446 4.340 -0.000 0.000 0.210 333 Q C 1.395 177.009 176.000 -0.642 0.000 0.913 333 Q CA 0.633 56.109 55.803 -0.545 0.000 0.911 333 Q CB 0.616 28.916 28.738 -0.730 0.000 1.040 333 Q HN 0.146 nan 8.270 nan 0.000 0.521 334 K N -0.838 119.198 120.400 -0.607 0.000 2.474 334 K HA 0.256 4.576 4.320 -0.000 0.000 0.204 334 K C 0.539 176.952 176.600 -0.311 0.000 1.220 334 K CA 0.769 56.665 56.287 -0.651 0.000 0.966 334 K CB 1.423 33.383 32.500 -0.899 0.000 1.049 334 K HN 0.207 nan 8.250 nan 0.000 0.554 335 G N 1.979 110.657 108.800 -0.204 0.000 2.712 335 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.686 335 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.686 335 G C 0.380 175.265 174.900 -0.025 0.000 1.321 335 G CA -0.079 44.961 45.100 -0.099 0.000 0.813 335 G HN 0.122 nan 8.290 nan 0.000 0.599 336 Q N 0.024 119.812 119.800 -0.019 0.000 2.135 336 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 336 Q C 2.303 178.316 176.000 0.022 0.000 0.981 336 Q CA 1.986 57.789 55.803 -0.001 0.000 0.856 336 Q CB -0.024 28.707 28.738 -0.012 0.000 0.902 336 Q HN 0.658 nan 8.270 nan 0.000 0.425 337 E N 0.285 120.502 120.200 0.027 0.000 2.028 337 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 337 E C 1.594 178.226 176.600 0.053 0.000 0.988 337 E CA 1.052 57.470 56.400 0.030 0.000 0.799 337 E CB -0.364 29.352 29.700 0.026 0.000 0.755 337 E HN 0.415 nan 8.360 nan 0.000 0.447 338 Y N 0.724 120.998 120.300 -0.044 0.000 2.081 338 Y HA -0.279 4.271 4.550 -0.000 0.000 0.280 338 Y C 1.958 177.863 175.900 0.007 0.000 1.163 338 Y CA 2.159 60.239 58.100 -0.034 0.000 1.135 338 Y CB -0.310 38.096 38.460 -0.090 0.000 0.970 338 Y HN 0.049 nan 8.280 nan 0.000 0.498 339 I N 0.364 121.012 120.570 0.130 0.000 2.127 339 I HA -0.383 3.787 4.170 -0.000 0.000 0.241 339 I C 1.945 178.079 176.117 0.028 0.000 1.075 339 I CA 1.722 63.074 61.300 0.087 0.000 1.334 339 I CB -0.582 37.479 38.000 0.102 0.000 1.040 339 I HN 0.315 nan 8.210 nan 0.000 0.405 340 N N 0.815 119.523 118.700 0.013 0.000 2.309 340 N HA -0.177 4.563 4.740 -0.000 0.000 0.182 340 N C 1.603 177.119 175.510 0.011 0.000 1.018 340 N CA 0.834 53.895 53.050 0.019 0.000 0.876 340 N CB -0.773 37.715 38.487 0.001 0.000 0.972 340 N HN 0.426 nan 8.380 nan 0.000 0.434 341 N N 1.770 120.444 118.700 -0.044 0.000 2.036 341 N HA -0.137 4.603 4.740 -0.000 0.000 0.195 341 N C 1.541 177.003 175.510 -0.081 0.000 1.037 341 N CA 0.979 53.983 53.050 -0.077 0.000 0.855 341 N CB -0.033 38.377 38.487 -0.127 0.000 1.033 341 N HN 0.062 nan 8.380 nan 0.000 0.423 342 I N 0.907 121.393 120.570 -0.140 0.000 2.163 342 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 342 I C 2.168 178.312 176.117 0.045 0.000 1.085 342 I CA 1.501 62.763 61.300 -0.063 0.000 1.347 342 I CB -1.750 36.185 38.000 -0.109 0.000 1.044 342 I HN 0.273 nan 8.210 nan 0.000 0.408 343 H N 0.588 119.643 119.070 -0.025 0.000 2.321 343 H HA -0.074 4.482 4.556 -0.000 0.000 0.300 343 H C 2.340 177.672 175.328 0.007 0.000 1.087 343 H CA 1.392 57.427 56.048 -0.023 0.000 1.319 343 H CB -0.316 29.412 29.762 -0.057 0.000 1.379 343 H HN 0.171 nan 8.280 nan 0.000 0.501 344 L N -0.466 120.808 121.223 0.085 0.000 2.079 344 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 344 L C 2.301 179.168 176.870 -0.005 0.000 1.081 344 L CA 1.637 56.495 54.840 0.030 0.000 0.752 344 L CB -0.472 41.593 42.059 0.009 0.000 0.896 344 L HN 0.355 nan 8.230 nan 0.000 0.433 345 T N -2.238 112.302 114.554 -0.023 0.000 2.746 345 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 345 T C 1.780 176.388 174.700 -0.153 0.000 1.039 345 T CA 1.100 63.142 62.100 -0.096 0.000 1.142 345 T CB -0.291 68.495 68.868 -0.136 0.000 0.866 345 T HN 0.416 nan 8.240 nan 0.000 0.444 346 H N 0.731 119.713 119.070 -0.146 0.000 2.363 346 H HA 0.075 4.631 4.556 -0.000 0.000 0.301 346 H C 2.703 177.955 175.328 -0.126 0.000 1.074 346 H CA 1.302 57.249 56.048 -0.169 0.000 1.354 346 H CB -0.075 29.519 29.762 -0.281 0.000 1.397 346 H HN 0.295 nan 8.280 nan 0.000 0.516 347 S N 0.943 116.653 115.700 0.016 0.000 2.382 347 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 347 S C 2.271 176.859 174.600 -0.020 0.000 1.027 347 S CA 0.476 58.675 58.200 -0.003 0.000 0.991 347 S CB -0.226 62.981 63.200 0.012 0.000 0.823 347 S HN 0.283 nan 8.310 nan 0.000 0.469 348 L N 1.446 122.650 121.223 -0.031 0.000 2.027 348 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 348 L C 2.796 179.637 176.870 -0.050 0.000 1.074 348 L CA 1.582 56.399 54.840 -0.038 0.000 0.745 348 L CB -0.477 41.556 42.059 -0.043 0.000 0.898 348 L HN 0.348 nan 8.230 nan 0.000 0.433 349 E N 0.705 120.860 120.200 -0.075 0.000 2.038 349 E HA -0.315 4.035 4.350 -0.000 0.000 0.195 349 E C 1.849 178.414 176.600 -0.058 0.000 1.000 349 E CA 2.174 58.523 56.400 -0.084 0.000 0.803 349 E CB 0.021 29.637 29.700 -0.140 0.000 0.750 349 E HN 0.705 nan 8.360 nan 0.000 0.448 350 E N 0.128 120.299 120.200 -0.049 0.000 2.150 350 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 350 E C 2.308 178.891 176.600 -0.028 0.000 0.985 350 E CA 1.420 57.799 56.400 -0.035 0.000 0.814 350 E CB -0.935 28.746 29.700 -0.031 0.000 0.752 350 E HN 0.242 nan 8.360 nan 0.000 0.466 351 C N 0.222 119.506 119.300 -0.027 0.000 2.446 351 C HA 0.074 4.534 4.460 -0.000 0.000 0.277 351 C C 2.284 177.261 174.990 -0.022 0.000 1.275 351 C CA 0.550 59.555 59.018 -0.022 0.000 1.727 351 C CB -1.089 26.640 27.740 -0.019 0.000 2.010 351 C HN 0.600 nan 8.230 nan 0.000 0.486 352 L N 0.903 122.110 121.223 -0.026 0.000 2.622 352 L HA 0.086 4.426 4.340 -0.000 0.000 0.233 352 L C 0.053 176.909 176.870 -0.023 0.000 1.156 352 L CA 0.387 55.212 54.840 -0.025 0.000 0.866 352 L CB -0.244 41.798 42.059 -0.029 0.000 0.980 352 L HN 0.215 nan 8.230 nan 0.000 0.448 353 V N -0.355 119.545 119.914 -0.024 0.000 2.454 353 V HA 0.376 4.496 4.120 -0.000 0.000 0.267 353 V C -0.274 175.809 176.094 -0.018 0.000 0.993 353 V CA -0.633 61.654 62.300 -0.021 0.000 0.836 353 V CB 1.187 32.997 31.823 -0.023 0.000 1.055 353 V HN 0.149 nan 8.190 nan 0.000 0.452 354 R N 0.000 120.491 120.500 -0.015 0.000 2.786 354 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 354 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 354 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 354 R HN 0.000 nan 8.270 nan 0.000 0.535