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 1r77_1_A DATA FIRST_RESID 264 DATA SEQUENCE DDDKVKLYKT NKYGTLYKSE SASFTANTDI ITRLTGPFRS MPQSGVLRKG DATA SEQUENCE LTIKYDEVMK QDGHVWVGYN TNSGKRVYLP VRTWNESTGE LGPLWGTIK 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 264 D HA 0.000 nan 4.640 nan 0.000 0.175 264 D C 0.000 176.295 176.300 -0.008 0.000 2.045 264 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 264 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 265 D N 1.403 121.795 120.400 -0.013 0.000 2.221 265 D HA -0.163 4.477 4.640 0.000 0.000 0.204 265 D C 1.538 177.907 176.300 0.115 0.000 0.982 265 D CA 1.378 55.414 54.000 0.060 0.000 0.857 265 D CB 0.328 41.195 40.800 0.112 0.000 0.934 265 D HN 0.238 nan 8.370 nan 0.000 0.475 266 D N -0.337 120.045 120.400 -0.029 0.000 2.378 266 D HA -0.109 4.531 4.640 0.000 0.000 0.227 266 D C 1.238 177.570 176.300 0.053 0.000 1.012 266 D CA 0.511 54.526 54.000 0.025 0.000 0.905 266 D CB -0.305 40.396 40.800 -0.165 0.000 0.895 266 D HN 0.212 nan 8.370 nan 0.000 0.532 267 K N -0.095 120.326 120.400 0.035 0.000 2.361 267 K HA 0.060 4.381 4.320 0.000 0.000 0.196 267 K C 1.640 178.262 176.600 0.037 0.000 1.039 267 K CA 0.768 57.072 56.287 0.028 0.000 1.001 267 K CB 0.810 33.319 32.500 0.015 0.000 0.795 267 K HN 0.232 nan 8.250 nan 0.000 0.495 268 V N -2.605 117.342 119.914 0.055 0.000 3.562 268 V HA 0.251 4.371 4.120 0.000 0.000 0.270 268 V C 0.023 176.146 176.094 0.050 0.000 1.418 268 V CA -0.261 62.066 62.300 0.046 0.000 1.033 268 V CB 0.226 32.073 31.823 0.040 0.000 0.820 268 V HN -0.098 nan 8.190 nan 0.000 0.441 269 K N 1.243 121.697 120.400 0.090 0.000 2.375 269 K HA 0.612 4.932 4.320 0.000 0.000 0.249 269 K C -1.357 175.284 176.600 0.069 0.000 0.942 269 K CA -0.839 55.476 56.287 0.046 0.000 0.806 269 K CB 3.042 35.548 32.500 0.009 0.000 1.227 269 K HN 0.197 nan 8.250 nan 0.000 0.430 270 L N 2.662 123.859 121.223 -0.044 0.000 2.361 270 L HA 0.258 4.598 4.340 0.000 0.000 0.278 270 L C -1.273 175.500 176.870 -0.161 0.000 1.113 270 L CA 0.253 55.066 54.840 -0.046 0.000 0.849 270 L CB -0.186 41.827 42.059 -0.076 0.000 1.155 270 L HN 0.373 nan 8.230 nan 0.000 0.452 271 Y N 4.608 124.826 120.300 -0.137 0.000 2.468 271 Y HA 0.619 5.169 4.550 0.000 0.000 0.342 271 Y C 0.091 175.838 175.900 -0.255 0.000 1.021 271 Y CA -0.603 57.374 58.100 -0.206 0.000 1.079 271 Y CB 1.812 40.185 38.460 -0.144 0.000 1.226 271 Y HN 0.518 nan 8.280 nan 0.000 0.460 272 K N 0.442 120.662 120.400 -0.300 0.000 2.433 272 K HA 0.694 5.014 4.320 0.000 0.000 0.252 272 K C -1.281 175.242 176.600 -0.129 0.000 1.015 272 K CA -1.075 55.032 56.287 -0.300 0.000 0.860 272 K CB 2.283 34.474 32.500 -0.515 0.000 1.359 272 K HN 0.502 nan 8.250 nan 0.000 0.452 273 T N 1.645 116.245 114.554 0.078 0.000 2.841 273 T HA 0.279 4.629 4.350 0.000 0.000 0.283 273 T C -0.509 174.366 174.700 0.292 0.000 1.000 273 T CA -0.945 61.281 62.100 0.209 0.000 0.977 273 T CB 0.921 69.864 68.868 0.125 0.000 0.979 273 T HN 0.708 nan 8.240 nan 0.000 0.446 274 N N 1.400 120.282 118.700 0.303 0.000 2.671 274 N HA 0.298 5.038 4.740 0.000 0.000 0.303 274 N C 1.124 176.661 175.510 0.045 0.000 1.277 274 N CA -1.119 52.029 53.050 0.164 0.000 0.933 274 N CB 0.609 39.127 38.487 0.051 0.000 1.190 274 N HN 0.563 nan 8.380 nan 0.000 0.600 275 K N -1.115 119.224 120.400 -0.103 0.000 2.211 275 K HA -0.172 4.148 4.320 0.000 0.000 0.204 275 K C 0.463 176.907 176.600 -0.260 0.000 1.047 275 K CA 1.440 57.586 56.287 -0.236 0.000 0.935 275 K CB -0.574 31.682 32.500 -0.407 0.000 0.728 275 K HN 0.497 nan 8.250 nan 0.000 0.452 276 Y N 0.847 121.180 120.300 0.056 0.000 2.490 276 Y HA 0.204 4.754 4.550 0.000 0.000 0.281 276 Y C 1.571 177.562 175.900 0.152 0.000 1.174 276 Y CA 0.344 58.511 58.100 0.113 0.000 1.295 276 Y CB 0.285 38.848 38.460 0.172 0.000 1.062 276 Y HN 0.404 nan 8.280 nan 0.000 0.522 277 G N 0.086 109.011 108.800 0.208 0.000 2.148 277 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 277 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 277 G C 0.219 175.241 174.900 0.202 0.000 0.981 277 G CA 0.381 45.594 45.100 0.189 0.000 0.670 277 G HN 0.282 nan 8.290 nan 0.000 0.528 278 T N 1.111 115.786 114.554 0.202 0.000 2.869 278 T HA 0.536 4.886 4.350 0.000 0.000 0.295 278 T C 0.704 175.533 174.700 0.216 0.000 0.987 278 T CA -0.099 62.084 62.100 0.139 0.000 1.109 278 T CB 1.291 70.183 68.868 0.040 0.000 0.932 278 T HN 0.304 nan 8.240 nan 0.000 0.518 279 L N 4.985 126.299 121.223 0.152 0.000 2.265 279 L HA 0.499 4.839 4.340 0.000 0.000 0.288 279 L C -0.507 176.547 176.870 0.306 0.000 1.058 279 L CA -0.847 54.106 54.840 0.189 0.000 0.809 279 L CB 0.142 42.211 42.059 0.018 0.000 1.179 279 L HN 0.713 nan 8.230 nan 0.000 0.429 280 Y N 1.941 122.325 120.300 0.141 0.000 2.581 280 Y HA 0.772 5.322 4.550 0.000 0.000 0.345 280 Y C -1.012 174.794 175.900 -0.158 0.000 1.036 280 Y CA -1.815 56.298 58.100 0.022 0.000 1.042 280 Y CB 1.374 39.838 38.460 0.006 0.000 1.289 280 Y HN 0.503 nan 8.280 nan 0.000 0.471 281 K N 0.659 120.889 120.400 -0.283 0.000 2.469 281 K HA 0.648 4.968 4.320 0.000 0.000 0.254 281 K C -1.329 175.193 176.600 -0.129 0.000 0.939 281 K CA -1.010 55.000 56.287 -0.462 0.000 0.812 281 K CB 2.249 34.205 32.500 -0.907 0.000 1.301 281 K HN 0.662 nan 8.250 nan 0.000 0.433 282 S N 1.374 117.020 115.700 -0.090 0.000 2.474 282 S HA 0.114 4.584 4.470 0.000 0.000 0.276 282 S C -0.948 173.649 174.600 -0.005 0.000 1.227 282 S CA -0.261 57.945 58.200 0.010 0.000 1.050 282 S CB 0.026 63.234 63.200 0.015 0.000 0.939 282 S HN 0.670 nan 8.310 nan 0.000 0.490 283 E N 3.348 123.583 120.200 0.059 0.000 2.343 283 E HA 0.293 4.643 4.350 0.000 0.000 0.288 283 E C -1.692 174.945 176.600 0.061 0.000 0.907 283 E CA -0.406 56.037 56.400 0.072 0.000 0.792 283 E CB 1.341 31.122 29.700 0.135 0.000 1.275 283 E HN 0.469 nan 8.360 nan 0.000 0.402 284 S N 2.320 117.978 115.700 -0.069 0.000 2.532 284 S HA 0.785 5.255 4.470 0.000 0.000 0.318 284 S C -0.710 173.684 174.600 -0.343 0.000 1.083 284 S CA -0.182 57.895 58.200 -0.206 0.000 1.131 284 S CB 1.162 64.296 63.200 -0.109 0.000 0.973 284 S HN 0.610 nan 8.310 nan 0.000 0.468 285 A N 2.658 125.014 122.820 -0.772 0.000 2.535 285 A HA 0.920 5.240 4.320 0.000 0.000 0.296 285 A C -0.778 176.389 177.584 -0.695 0.000 1.248 285 A CA -0.768 50.908 52.037 -0.603 0.000 0.686 285 A CB 1.056 19.842 19.000 -0.356 0.000 1.315 285 A HN 0.509 nan 8.150 nan 0.000 0.460 286 S N -0.344 115.197 115.700 -0.264 0.000 2.482 286 S HA 0.694 5.164 4.470 0.000 0.000 0.303 286 S C -1.384 173.338 174.600 0.203 0.000 1.091 286 S CA -0.185 57.978 58.200 -0.061 0.000 1.057 286 S CB 1.010 64.177 63.200 -0.054 0.000 1.031 286 S HN 0.732 nan 8.310 nan 0.000 0.485 287 F N 2.314 122.346 119.950 0.137 0.000 2.493 287 F HA 0.536 5.063 4.527 0.000 0.000 0.329 287 F C -0.435 175.389 175.800 0.040 0.000 1.126 287 F CA -0.233 57.853 58.000 0.142 0.000 0.937 287 F CB 1.420 40.522 39.000 0.170 0.000 1.146 287 F HN 0.406 nan 8.300 nan 0.000 0.442 288 T N 6.206 120.301 114.554 -0.764 0.000 2.772 288 T HA 0.661 5.011 4.350 0.000 0.000 0.288 288 T C -0.134 174.038 174.700 -0.880 0.000 0.994 288 T CA -0.434 61.319 62.100 -0.577 0.000 0.951 288 T CB 0.986 69.674 68.868 -0.299 0.000 0.933 288 T HN 0.810 nan 8.240 nan 0.000 0.447 289 A N 3.297 125.789 122.820 -0.547 0.000 2.425 289 A HA 0.394 4.714 4.320 0.000 0.000 0.249 289 A C 1.106 178.620 177.584 -0.116 0.000 1.084 289 A CA -0.609 51.288 52.037 -0.234 0.000 0.781 289 A CB 0.087 19.160 19.000 0.122 0.000 1.019 289 A HN 0.851 nan 8.150 nan 0.000 0.490 290 N N 0.447 119.134 118.700 -0.021 0.000 2.214 290 N HA 0.153 4.893 4.740 0.000 0.000 0.214 290 N C -0.167 175.350 175.510 0.011 0.000 1.132 290 N CA 0.500 53.546 53.050 -0.007 0.000 0.856 290 N CB 0.662 39.158 38.487 0.015 0.000 1.020 290 N HN 0.550 nan 8.380 nan 0.000 0.509 291 T N -1.098 113.470 114.554 0.023 0.000 2.749 291 T HA 0.192 4.542 4.350 0.000 0.000 0.310 291 T C -2.134 172.564 174.700 -0.003 0.000 1.496 291 T CA -0.620 61.471 62.100 -0.015 0.000 1.006 291 T CB 0.977 69.798 68.868 -0.079 0.000 1.457 291 T HN -0.081 nan 8.240 nan 0.000 0.497 292 D N 2.439 122.821 120.400 -0.030 0.000 2.338 292 D HA 0.391 5.031 4.640 0.000 0.000 0.255 292 D C -0.113 176.168 176.300 -0.032 0.000 1.237 292 D CA 0.316 54.308 54.000 -0.012 0.000 0.883 292 D CB 0.238 41.026 40.800 -0.020 0.000 1.087 292 D HN 0.413 nan 8.370 nan 0.000 0.485 293 I N 3.157 123.740 120.570 0.021 0.000 2.377 293 I HA 0.218 4.388 4.170 0.000 0.000 0.293 293 I C 0.247 176.385 176.117 0.035 0.000 0.987 293 I CA -0.968 60.338 61.300 0.011 0.000 1.185 293 I CB 1.710 39.772 38.000 0.103 0.000 1.341 293 I HN 0.052 nan 8.210 nan 0.000 0.455 294 I N 5.247 125.818 120.570 0.001 0.000 2.396 294 I HA 0.119 4.289 4.170 0.000 0.000 0.289 294 I C 0.827 177.000 176.117 0.092 0.000 1.056 294 I CA 0.100 61.422 61.300 0.038 0.000 1.365 294 I CB 0.599 38.609 38.000 0.016 0.000 1.407 294 I HN 0.624 nan 8.210 nan 0.000 0.509 295 T N 6.077 120.706 114.554 0.126 0.000 2.927 295 T HA 0.659 5.009 4.350 0.000 0.000 0.281 295 T C 0.185 174.997 174.700 0.187 0.000 0.998 295 T CA -0.977 61.232 62.100 0.182 0.000 1.019 295 T CB 2.165 71.124 68.868 0.153 0.000 1.061 295 T HN 0.390 nan 8.240 nan 0.000 0.518 296 R N 0.739 121.389 120.500 0.249 0.000 2.803 296 R HA 0.595 4.935 4.340 0.000 0.000 0.276 296 R C -0.528 175.881 176.300 0.181 0.000 0.978 296 R CA -0.893 55.324 56.100 0.195 0.000 0.939 296 R CB 1.726 32.146 30.300 0.199 0.000 1.179 296 R HN 0.671 nan 8.270 nan 0.000 0.472 297 L N 0.626 121.914 121.223 0.109 0.000 2.416 297 L HA 0.316 4.656 4.340 0.000 0.000 0.262 297 L C 0.980 177.891 176.870 0.068 0.000 1.093 297 L CA -0.176 54.729 54.840 0.107 0.000 0.801 297 L CB 0.885 42.970 42.059 0.042 0.000 1.191 297 L HN 0.793 nan 8.230 nan 0.000 0.459 298 T N -0.603 114.012 114.554 0.100 0.000 11.701 298 T HA -0.230 4.120 4.350 0.000 0.000 0.417 298 T C 0.267 174.699 174.700 -0.445 0.000 1.459 298 T CA 1.483 63.551 62.100 -0.052 0.000 2.421 298 T CB -1.231 67.570 68.868 -0.112 0.000 2.867 298 T HN 1.118 nan 8.240 nan 0.000 0.931 299 G N 0.291 108.599 108.800 -0.820 0.000 2.576 299 G HA2 0.566 4.526 3.960 0.000 0.000 0.290 299 G HA3 0.566 4.526 3.960 0.000 0.000 0.290 299 G C -3.323 170.793 174.900 -1.307 0.000 1.442 299 G CA -0.484 43.764 45.100 -1.421 0.000 0.792 299 G HN 0.089 nan 8.290 nan 0.000 0.491 300 P HA 0.325 nan 4.420 nan 0.000 0.226 300 P C -1.259 174.835 177.300 -2.010 0.000 1.783 300 P CA 0.107 61.931 63.100 -2.126 0.000 0.980 300 P CB -0.773 29.765 31.700 -1.936 0.000 1.967 301 F N -0.162 119.242 119.950 -0.911 0.000 2.561 301 F HA 0.424 4.951 4.527 0.000 0.000 0.313 301 F C 1.642 177.427 175.800 -0.025 0.000 1.126 301 F CA -0.895 56.928 58.000 -0.295 0.000 0.918 301 F CB 1.885 40.737 39.000 -0.246 0.000 1.199 301 F HN -0.204 nan 8.300 nan 0.000 0.444 302 R N 0.109 120.847 120.500 0.396 0.000 2.237 302 R HA -0.088 4.252 4.340 0.000 0.000 0.219 302 R C 1.818 178.233 176.300 0.191 0.000 1.080 302 R CA 1.308 57.601 56.100 0.321 0.000 0.995 302 R CB -0.118 30.350 30.300 0.280 0.000 0.875 302 R HN 0.687 nan 8.270 nan 0.000 0.462 303 S N -0.473 115.330 115.700 0.171 0.000 2.522 303 S HA 0.057 4.527 4.470 0.000 0.000 0.227 303 S C 1.012 175.631 174.600 0.032 0.000 0.986 303 S CA 0.218 58.464 58.200 0.077 0.000 0.929 303 S CB 0.096 63.313 63.200 0.029 0.000 0.769 303 S HN 0.017 nan 8.310 nan 0.000 0.529 304 M N 2.258 121.884 119.600 0.044 0.000 2.198 304 M HA 0.381 4.861 4.480 0.000 0.000 0.315 304 M C -2.492 173.822 176.300 0.024 0.000 1.134 304 M CA -2.287 53.012 55.300 -0.002 0.000 1.171 304 M CB -0.858 31.726 32.600 -0.027 0.000 1.413 304 M HN -0.072 nan 8.290 nan 0.000 0.467 305 P HA 0.033 nan 4.420 nan 0.000 0.269 305 P C -0.636 176.689 177.300 0.042 0.000 1.209 305 P CA -0.082 63.030 63.100 0.021 0.000 0.776 305 P CB 0.371 32.077 31.700 0.009 0.000 0.876 306 Q N 1.338 121.165 119.800 0.045 0.000 2.332 306 Q HA 0.101 4.441 4.340 0.000 0.000 0.263 306 Q C 0.990 177.019 176.000 0.049 0.000 0.979 306 Q CA 0.092 55.930 55.803 0.058 0.000 0.885 306 Q CB 0.599 29.367 28.738 0.049 0.000 1.218 306 Q HN 0.410 nan 8.270 nan 0.000 0.405 307 S N 2.031 117.766 115.700 0.059 0.000 2.427 307 S HA 0.340 4.810 4.470 0.000 0.000 0.224 307 S C 0.496 175.119 174.600 0.039 0.000 1.047 307 S CA 0.904 59.128 58.200 0.040 0.000 0.953 307 S CB 0.237 63.455 63.200 0.031 0.000 0.824 307 S HN 0.886 nan 8.310 nan 0.000 0.502 308 G N -0.309 108.523 108.800 0.054 0.000 2.441 308 G HA2 0.416 4.376 3.960 0.000 0.000 0.225 308 G HA3 0.416 4.376 3.960 0.000 0.000 0.225 308 G C -1.894 173.045 174.900 0.066 0.000 1.200 308 G CA 0.083 45.215 45.100 0.054 0.000 0.947 308 G HN 0.537 nan 8.290 nan 0.000 0.484 309 V N 0.561 120.517 119.914 0.070 0.000 2.668 309 V HA 0.555 4.675 4.120 0.000 0.000 0.304 309 V C -1.028 175.122 176.094 0.094 0.000 1.071 309 V CA -0.553 61.790 62.300 0.072 0.000 0.894 309 V CB 1.687 33.536 31.823 0.044 0.000 1.008 309 V HN 0.863 nan 8.190 nan 0.000 0.425 310 L N 5.407 126.702 121.223 0.120 0.000 2.261 310 L HA 0.517 4.857 4.340 0.000 0.000 0.289 310 L C 0.470 177.396 176.870 0.094 0.000 1.059 310 L CA 0.263 55.186 54.840 0.137 0.000 0.816 310 L CB 0.628 42.805 42.059 0.197 0.000 1.191 310 L HN 0.732 nan 8.230 nan 0.000 0.431 311 R N 3.974 124.514 120.500 0.067 0.000 2.643 311 R HA 0.104 4.444 4.340 0.000 0.000 0.270 311 R C -0.023 176.296 176.300 0.031 0.000 1.061 311 R CA -0.361 55.763 56.100 0.040 0.000 1.107 311 R CB 0.508 30.825 30.300 0.028 0.000 0.999 311 R HN 0.730 nan 8.270 nan 0.000 0.460 312 K N 1.943 122.353 120.400 0.015 0.000 2.489 312 K HA -0.047 4.273 4.320 0.000 0.000 0.278 312 K C 0.550 177.143 176.600 -0.012 0.000 1.000 312 K CA 1.344 57.632 56.287 0.001 0.000 1.012 312 K CB 0.200 32.696 32.500 -0.007 0.000 0.903 312 K HN 0.824 nan 8.250 nan 0.000 0.485 313 G N 2.995 111.774 108.800 -0.034 0.000 2.217 313 G HA2 -0.254 3.706 3.960 0.000 0.000 0.246 313 G HA3 -0.254 3.706 3.960 0.000 0.000 0.246 313 G C 0.069 174.941 174.900 -0.047 0.000 0.990 313 G CA 0.164 45.238 45.100 -0.044 0.000 0.627 313 G HN 0.500 nan 8.290 nan 0.000 0.522 314 L N 1.363 122.567 121.223 -0.032 0.000 2.395 314 L HA 0.577 4.917 4.340 0.000 0.000 0.269 314 L C 0.394 177.232 176.870 -0.052 0.000 1.133 314 L CA -0.152 54.672 54.840 -0.026 0.000 0.812 314 L CB 1.359 43.421 42.059 0.006 0.000 1.125 314 L HN 0.111 nan 8.230 nan 0.000 0.452 315 T N 3.078 117.601 114.554 -0.052 0.000 2.807 315 T HA 0.655 5.005 4.350 0.000 0.000 0.279 315 T C -0.429 174.231 174.700 -0.065 0.000 0.993 315 T CA -0.364 61.698 62.100 -0.064 0.000 0.970 315 T CB 1.549 70.379 68.868 -0.064 0.000 0.950 315 T HN 0.397 nan 8.240 nan 0.000 0.441 316 I N -0.511 120.012 120.570 -0.078 0.000 2.892 316 I HA 0.695 4.865 4.170 0.000 0.000 0.306 316 I C -0.781 175.271 176.117 -0.109 0.000 1.078 316 I CA -1.167 60.012 61.300 -0.202 0.000 1.032 316 I CB 1.587 39.183 38.000 -0.673 0.000 1.229 316 I HN 0.280 nan 8.210 nan 0.000 0.435 317 K N 3.758 124.091 120.400 -0.111 0.000 2.293 317 K HA 0.450 4.770 4.320 0.000 0.000 0.267 317 K C -1.387 175.209 176.600 -0.006 0.000 1.010 317 K CA -0.586 55.646 56.287 -0.091 0.000 0.875 317 K CB 1.091 33.545 32.500 -0.077 0.000 1.106 317 K HN 0.673 nan 8.250 nan 0.000 0.450 318 Y N -0.226 120.082 120.300 0.012 0.000 2.519 318 Y HA 0.414 4.964 4.550 0.000 0.000 0.324 318 Y C 0.308 176.238 175.900 0.049 0.000 1.214 318 Y CA -1.058 57.082 58.100 0.067 0.000 1.260 318 Y CB 0.817 39.314 38.460 0.062 0.000 1.311 318 Y HN 0.624 nan 8.280 nan 0.000 0.505 319 D N -2.583 117.981 120.400 0.274 0.000 2.525 319 D HA 0.187 4.827 4.640 0.000 0.000 0.231 319 D C -0.395 176.023 176.300 0.197 0.000 1.216 319 D CA -0.174 53.915 54.000 0.149 0.000 0.813 319 D CB 0.625 41.472 40.800 0.079 0.000 1.108 319 D HN 0.619 nan 8.370 nan 0.000 0.524 320 E N 0.129 120.492 120.200 0.271 0.000 2.366 320 E HA 0.519 4.869 4.350 0.000 0.000 0.278 320 E C -1.804 174.868 176.600 0.120 0.000 0.923 320 E CA -1.003 55.504 56.400 0.179 0.000 0.761 320 E CB 2.661 32.439 29.700 0.130 0.000 1.231 320 E HN -0.102 nan 8.360 nan 0.000 0.443 321 V N 4.108 124.059 119.914 0.063 0.000 2.588 321 V HA 0.548 4.668 4.120 0.000 0.000 0.304 321 V C -0.416 175.706 176.094 0.048 0.000 1.042 321 V CA -0.504 61.782 62.300 -0.022 0.000 0.877 321 V CB 1.599 33.379 31.823 -0.073 0.000 0.996 321 V HN 0.703 nan 8.190 nan 0.000 0.425 322 M N 3.984 123.626 119.600 0.070 0.000 2.572 322 M HA 0.607 5.087 4.480 0.000 0.000 0.299 322 M C -0.987 175.332 176.300 0.032 0.000 1.205 322 M CA -0.628 54.723 55.300 0.084 0.000 0.876 322 M CB 2.946 35.570 32.600 0.041 0.000 1.728 322 M HN 0.344 nan 8.290 nan 0.000 0.458 323 K N 2.058 122.383 120.400 -0.125 0.000 2.394 323 K HA 0.657 4.977 4.320 0.000 0.000 0.260 323 K C -1.152 175.323 176.600 -0.208 0.000 0.967 323 K CA -0.651 55.343 56.287 -0.490 0.000 0.855 323 K CB 1.812 33.521 32.500 -1.319 0.000 1.101 323 K HN 0.504 nan 8.250 nan 0.000 0.433 324 Q N 1.558 121.476 119.800 0.197 0.000 2.594 324 Q HA 0.114 4.454 4.340 0.000 0.000 0.278 324 Q C -1.724 174.542 176.000 0.444 0.000 0.961 324 Q CA -0.389 55.552 55.803 0.230 0.000 0.844 324 Q CB 1.234 29.770 28.738 -0.337 0.000 1.475 324 Q HN 0.515 nan 8.270 nan 0.000 0.389 325 D N 2.045 122.637 120.400 0.321 0.000 2.697 325 D HA -0.155 4.485 4.640 0.000 0.000 0.235 325 D C 0.662 177.270 176.300 0.514 0.000 1.167 325 D CA 2.896 57.134 54.000 0.397 0.000 0.656 325 D CB -1.149 39.878 40.800 0.378 0.000 1.025 325 D HN 1.394 nan 8.370 nan 0.000 0.419 326 G N -0.175 108.834 108.800 0.347 0.000 2.187 326 G HA2 -0.313 3.647 3.960 0.000 0.000 0.261 326 G HA3 -0.313 3.647 3.960 0.000 0.000 0.261 326 G C 0.200 175.049 174.900 -0.085 0.000 1.000 326 G CA 0.979 46.127 45.100 0.080 0.000 0.718 326 G HN 0.825 nan 8.290 nan 0.000 0.519 327 H N -2.776 116.535 119.070 0.402 0.000 2.990 327 H HA 0.632 5.188 4.556 0.000 0.000 0.343 327 H C -0.566 174.802 175.328 0.066 0.000 1.270 327 H CA -0.589 55.496 56.048 0.062 0.000 1.118 327 H CB 1.727 31.220 29.762 -0.447 0.000 1.861 327 H HN 0.229 nan 8.280 nan 0.000 0.544 328 V N 1.423 121.293 119.914 -0.074 0.000 2.472 328 V HA 0.329 4.449 4.120 0.000 0.000 0.290 328 V C -0.967 175.016 176.094 -0.184 0.000 1.037 328 V CA -0.490 61.746 62.300 -0.106 0.000 0.908 328 V CB 0.669 32.368 31.823 -0.206 0.000 0.985 328 V HN 0.584 nan 8.190 nan 0.000 0.454 329 W N 2.905 124.112 121.300 -0.155 0.000 2.902 329 W HA 0.791 5.451 4.660 0.000 0.000 0.346 329 W C -0.479 175.914 176.519 -0.210 0.000 1.139 329 W CA -0.947 56.309 57.345 -0.147 0.000 1.139 329 W CB 1.663 31.094 29.460 -0.049 0.000 1.439 329 W HN 0.512 nan 8.180 nan 0.000 0.558 330 V N -0.177 119.744 119.914 0.011 0.000 2.823 330 V HA 1.040 5.160 4.120 0.000 0.000 0.312 330 V C -0.290 175.832 176.094 0.047 0.000 1.072 330 V CA -1.042 61.162 62.300 -0.159 0.000 0.937 330 V CB 1.295 32.738 31.823 -0.634 0.000 1.013 330 V HN 0.792 nan 8.190 nan 0.000 0.430 331 G N 2.879 111.709 108.800 0.050 0.000 2.415 331 G HA2 0.774 4.734 3.960 0.000 0.000 0.327 331 G HA3 0.774 4.734 3.960 0.000 0.000 0.327 331 G C -1.298 173.662 174.900 0.100 0.000 1.182 331 G CA -0.584 44.460 45.100 -0.092 0.000 0.924 331 G HN 1.664 nan 8.290 nan 0.000 0.470 332 Y N -0.464 119.746 120.300 -0.149 0.000 2.705 332 Y HA 0.697 5.247 4.550 0.000 0.000 0.332 332 Y C -1.246 174.602 175.900 -0.087 0.000 1.221 332 Y CA -1.670 56.401 58.100 -0.049 0.000 1.059 332 Y CB 1.105 39.592 38.460 0.045 0.000 1.298 332 Y HN 0.414 nan 8.280 nan 0.000 0.459 333 N N 0.615 119.343 118.700 0.048 0.000 2.321 333 N HA 0.516 5.256 4.740 0.000 0.000 0.299 333 N C -0.661 174.898 175.510 0.082 0.000 1.048 333 N CA -0.555 52.457 53.050 -0.064 0.000 0.836 333 N CB 2.016 40.493 38.487 -0.016 0.000 1.269 333 N HN 0.871 nan 8.380 nan 0.000 0.486 334 T N -1.625 112.922 114.554 -0.011 0.000 2.729 334 T HA 0.156 4.506 4.350 0.000 0.000 0.298 334 T C 0.900 175.642 174.700 0.070 0.000 1.013 334 T CA -0.323 61.832 62.100 0.092 0.000 0.957 334 T CB 0.403 69.293 68.868 0.037 0.000 1.130 334 T HN 0.434 nan 8.240 nan 0.000 0.526 335 N N 0.212 118.954 118.700 0.070 0.000 2.443 335 N HA -0.093 4.647 4.740 0.000 0.000 0.184 335 N C 1.696 177.223 175.510 0.028 0.000 1.037 335 N CA 0.885 53.963 53.050 0.047 0.000 0.896 335 N CB -0.098 38.415 38.487 0.043 0.000 0.959 335 N HN 0.735 nan 8.380 nan 0.000 0.442 336 S N -1.030 114.683 115.700 0.021 0.000 2.575 336 S HA 0.253 4.723 4.470 0.000 0.000 0.215 336 S C 1.412 176.013 174.600 0.002 0.000 0.966 336 S CA 0.332 58.538 58.200 0.010 0.000 0.911 336 S CB 0.682 63.887 63.200 0.007 0.000 0.780 336 S HN 0.371 nan 8.310 nan 0.000 0.514 337 G N 1.419 110.218 108.800 -0.001 0.000 2.175 337 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 337 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 337 G C -0.044 174.836 174.900 -0.034 0.000 0.982 337 G CA 0.153 45.246 45.100 -0.011 0.000 0.641 337 G HN 0.738 nan 8.290 nan 0.000 0.527 338 K N 0.538 120.912 120.400 -0.045 0.000 2.412 338 K HA 0.400 4.720 4.320 0.000 0.000 0.281 338 K C 0.593 177.107 176.600 -0.143 0.000 1.027 338 K CA -0.588 55.657 56.287 -0.071 0.000 0.989 338 K CB 0.287 32.751 32.500 -0.060 0.000 0.935 338 K HN 0.160 nan 8.250 nan 0.000 0.475 339 R N 3.342 123.755 120.500 -0.144 0.000 2.298 339 R HA 0.207 4.547 4.340 0.000 0.000 0.310 339 R C -1.385 174.701 176.300 -0.356 0.000 1.068 339 R CA -0.263 55.685 56.100 -0.252 0.000 0.957 339 R CB 0.747 30.952 30.300 -0.158 0.000 1.003 339 R HN 0.359 nan 8.270 nan 0.000 0.454 340 V N 5.832 125.369 119.914 -0.628 0.000 2.680 340 V HA 0.429 4.549 4.120 0.000 0.000 0.309 340 V C -1.089 174.568 176.094 -0.728 0.000 1.052 340 V CA -0.790 61.155 62.300 -0.592 0.000 0.908 340 V CB 1.797 33.169 31.823 -0.750 0.000 1.001 340 V HN 0.637 nan 8.190 nan 0.000 0.431 341 Y N 3.996 124.255 120.300 -0.070 0.000 2.334 341 Y HA 0.663 5.213 4.550 0.000 0.000 0.336 341 Y C -0.289 175.802 175.900 0.319 0.000 0.960 341 Y CA -0.595 57.544 58.100 0.066 0.000 1.164 341 Y CB 1.769 40.152 38.460 -0.129 0.000 1.155 341 Y HN 0.518 nan 8.280 nan 0.000 0.478 342 L N 7.688 129.162 121.223 0.418 0.000 2.298 342 L HA 0.669 5.009 4.340 0.000 0.000 0.284 342 L C -2.752 174.176 176.870 0.096 0.000 1.013 342 L CA -2.429 52.585 54.840 0.290 0.000 0.824 342 L CB 1.336 43.526 42.059 0.218 0.000 1.221 342 L HN 0.263 nan 8.230 nan 0.000 0.418 343 P HA 0.100 nan 4.420 nan 0.000 0.281 343 P C 0.164 177.293 177.300 -0.285 0.000 1.252 343 P CA -0.184 62.475 63.100 -0.736 0.000 0.778 343 P CB 1.632 32.610 31.700 -1.203 0.000 0.895 344 V N 0.810 120.429 119.914 -0.491 0.000 3.556 344 V HA 0.360 4.480 4.120 0.000 0.000 0.287 344 V C 0.526 176.045 176.094 -0.959 0.000 1.422 344 V CA 0.166 62.172 62.300 -0.490 0.000 1.038 344 V CB -0.653 30.746 31.823 -0.707 0.000 0.850 344 V HN 0.720 nan 8.190 nan 0.000 0.437 345 R N -0.330 119.386 120.500 -1.306 0.000 2.828 345 R HA 0.374 4.714 4.340 0.000 0.000 0.280 345 R C -0.744 175.096 176.300 -0.766 0.000 1.020 345 R CA 0.040 55.275 56.100 -1.441 0.000 0.855 345 R CB 0.478 30.340 30.300 -0.730 0.000 1.278 345 R HN 0.231 nan 8.270 nan 0.000 0.495 346 T N -1.606 112.651 114.554 -0.494 0.000 2.882 346 T HA 0.507 4.857 4.350 0.000 0.000 0.287 346 T C -0.675 173.964 174.700 -0.102 0.000 1.014 346 T CA -0.417 61.505 62.100 -0.297 0.000 1.049 346 T CB 1.040 69.806 68.868 -0.169 0.000 1.001 346 T HN 0.611 nan 8.240 nan 0.000 0.525 347 W N 3.209 124.335 121.300 -0.290 0.000 2.802 347 W HA 0.408 5.068 4.660 -0.000 0.000 0.331 347 W C -1.203 175.238 176.519 -0.131 0.000 1.021 347 W CA -1.150 56.095 57.345 -0.168 0.000 1.259 347 W CB 0.948 30.342 29.460 -0.111 0.000 1.323 347 W HN 0.731 nan 8.180 nan 0.000 0.432 348 N N 4.607 123.073 118.700 -0.389 0.000 2.415 348 N HA 0.008 4.748 4.740 0.000 0.000 0.250 348 N C 0.773 175.783 175.510 -0.833 0.000 1.127 348 N CA 0.479 53.242 53.050 -0.480 0.000 0.945 348 N CB 0.786 39.127 38.487 -0.243 0.000 1.196 348 N HN 0.735 nan 8.380 nan 0.000 0.499 349 E N 1.101 120.653 120.200 -1.081 0.000 2.333 349 E HA -0.073 4.277 4.350 0.000 0.000 0.198 349 E C 0.671 176.982 176.600 -0.482 0.000 1.007 349 E CA 0.790 56.517 56.400 -1.123 0.000 0.845 349 E CB 0.221 29.356 29.700 -0.942 0.000 0.766 349 E HN 0.483 nan 8.360 nan 0.000 0.507 350 S N -0.409 115.084 115.700 -0.344 0.000 2.575 350 S HA 0.053 4.523 4.470 0.000 0.000 0.215 350 S C 1.166 175.683 174.600 -0.138 0.000 0.966 350 S CA 0.407 58.494 58.200 -0.189 0.000 0.911 350 S CB 0.540 63.652 63.200 -0.146 0.000 0.780 350 S HN 0.185 nan 8.310 nan 0.000 0.514 351 T N -1.028 113.432 114.554 -0.157 0.000 3.123 351 T HA 0.347 4.697 4.350 0.000 0.000 0.259 351 T C 1.251 175.922 174.700 -0.048 0.000 0.871 351 T CA 0.324 62.372 62.100 -0.086 0.000 0.857 351 T CB 0.706 69.529 68.868 -0.075 0.000 1.267 351 T HN 0.381 nan 8.240 nan 0.000 0.556 352 G N 2.373 111.130 108.800 -0.070 0.000 2.176 352 G HA2 -0.231 3.729 3.960 0.000 0.000 0.253 352 G HA3 -0.231 3.729 3.960 0.000 0.000 0.253 352 G C -0.199 174.774 174.900 0.121 0.000 0.979 352 G CA -0.024 45.142 45.100 0.109 0.000 0.641 352 G HN 0.555 nan 8.290 nan 0.000 0.530 353 E N 0.203 120.411 120.200 0.014 0.000 2.415 353 E HA 0.411 4.761 4.350 0.000 0.000 0.263 353 E C 0.441 177.074 176.600 0.055 0.000 0.995 353 E CA 0.187 56.598 56.400 0.018 0.000 0.915 353 E CB 0.631 30.317 29.700 -0.024 0.000 0.951 353 E HN 0.414 nan 8.360 nan 0.000 0.449 354 L N 2.283 123.536 121.223 0.050 0.000 2.329 354 L HA 0.441 4.781 4.340 0.000 0.000 0.279 354 L C 0.801 177.657 176.870 -0.024 0.000 1.014 354 L CA -0.793 54.065 54.840 0.031 0.000 0.814 354 L CB 1.634 43.702 42.059 0.016 0.000 1.257 354 L HN 0.582 nan 8.230 nan 0.000 0.424 355 G N 2.154 110.913 108.800 -0.068 0.000 2.588 355 G HA2 0.483 4.443 3.960 0.000 0.000 0.281 355 G HA3 0.483 4.443 3.960 0.000 0.000 0.281 355 G C -2.642 172.199 174.900 -0.098 0.000 1.236 355 G CA -1.197 43.865 45.100 -0.063 0.000 0.969 355 G HN 0.338 nan 8.290 nan 0.000 0.504 356 P HA 0.130 nan 4.420 nan 0.000 0.268 356 P C -0.170 177.044 177.300 -0.143 0.000 1.205 356 P CA -0.464 62.625 63.100 -0.019 0.000 0.771 356 P CB 0.705 32.459 31.700 0.090 0.000 0.858 357 L N 4.134 125.310 121.223 -0.079 0.000 2.416 357 L HA 0.150 4.490 4.340 0.000 0.000 0.272 357 L C -0.161 176.779 176.870 0.117 0.000 1.161 357 L CA 0.209 55.001 54.840 -0.080 0.000 0.845 357 L CB -0.212 41.874 42.059 0.045 0.000 1.119 357 L HN 0.414 nan 8.230 nan 0.000 0.464 358 W N 6.788 128.195 121.300 0.179 0.000 3.066 358 W HA 0.541 5.201 4.660 -0.000 0.000 0.442 358 W C 0.675 177.332 176.519 0.229 0.000 0.820 358 W CA 0.040 57.493 57.345 0.180 0.000 2.047 358 W CB -1.153 28.400 29.460 0.155 0.000 0.980 358 W HN 0.754 nan 8.180 nan 0.000 0.825 359 G N -0.089 108.879 108.800 0.280 0.000 2.404 359 G HA2 0.228 4.188 3.960 0.000 0.000 0.253 359 G HA3 0.228 4.188 3.960 0.000 0.000 0.253 359 G C -1.256 173.585 174.900 -0.098 0.000 1.253 359 G CA -0.731 44.317 45.100 -0.086 0.000 0.917 359 G HN -0.196 nan 8.290 nan 0.000 0.480 360 T N 0.485 114.859 114.554 -0.300 0.000 2.893 360 T HA 0.683 5.033 4.350 0.000 0.000 0.293 360 T C -0.440 174.219 174.700 -0.069 0.000 1.027 360 T CA -0.234 61.796 62.100 -0.116 0.000 0.988 360 T CB 1.605 70.412 68.868 -0.101 0.000 1.043 360 T HN 0.522 nan 8.240 nan 0.000 0.461 361 I N 2.639 123.256 120.570 0.079 0.000 2.441 361 I HA 0.684 4.854 4.170 0.000 0.000 0.295 361 I C -0.152 176.014 176.117 0.082 0.000 0.994 361 I CA -0.757 60.642 61.300 0.165 0.000 1.144 361 I CB 1.901 40.051 38.000 0.249 0.000 1.314 361 I HN 0.421 nan 8.210 nan 0.000 0.445 362 K N 0.000 120.438 120.400 0.063 0.000 2.780 362 K HA 0.000 4.320 4.320 0.000 0.000 0.191 362 K CA 0.000 56.297 56.287 0.016 0.000 0.838 362 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543