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 1js2_1_D DATA FIRST_RESID 301 DATA SEQUENCE MEFMSAPANA VAADDATAIA LKYNQDATKS ERVAAARPGL PPEEQHCANC DATA SEQUENCE QFMQADAAGA TDEWKGCQLF PGKLINVNGW SASWTLKAG 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 301 M HA 0.000 nan 4.480 nan 0.000 0.227 301 M C 0.000 176.257 176.300 -0.071 0.000 1.140 301 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 301 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 302 E N 1.133 121.302 120.200 -0.051 0.000 2.423 302 E HA 0.612 4.950 4.350 -0.020 0.000 0.269 302 E C -1.412 175.141 176.600 -0.078 0.000 0.948 302 E CA -0.635 55.743 56.400 -0.037 0.000 0.802 302 E CB 1.253 31.030 29.700 0.128 0.000 1.339 302 E HN 0.635 nan 8.360 nan 0.000 0.445 303 F N 0.070 120.049 119.950 0.048 0.000 2.485 303 F HA 0.160 4.675 4.527 -0.020 0.000 0.327 303 F C 1.372 177.222 175.800 0.084 0.000 1.203 303 F CA -0.689 57.343 58.000 0.053 0.000 1.295 303 F CB 0.196 39.222 39.000 0.043 0.000 1.191 303 F HN 0.239 nan 8.300 nan 0.000 0.588 304 M N 2.011 121.776 119.600 0.276 0.000 2.327 304 M HA 0.082 4.550 4.480 -0.020 0.000 0.353 304 M C -0.318 176.143 176.300 0.269 0.000 1.539 304 M CA 0.545 55.999 55.300 0.258 0.000 1.039 304 M CB -0.075 32.655 32.600 0.216 0.000 1.967 304 M HN 0.517 nan 8.290 nan 0.000 0.459 305 S N 3.388 119.265 115.700 0.295 0.000 2.673 305 S HA 0.763 5.221 4.470 -0.020 0.000 0.256 305 S C -0.519 174.104 174.600 0.038 0.000 1.141 305 S CA -1.011 57.286 58.200 0.161 0.000 1.109 305 S CB 0.928 64.196 63.200 0.114 0.000 1.101 305 S HN 0.897 nan 8.310 nan 0.000 0.471 306 A N 5.604 128.366 122.820 -0.096 0.000 2.522 306 A HA 0.555 4.863 4.320 -0.020 0.000 0.256 306 A C -1.077 176.159 177.584 -0.580 0.000 1.086 306 A CA -0.765 50.873 52.037 -0.666 0.000 0.763 306 A CB -0.640 18.077 19.000 -0.472 0.000 1.024 306 A HN 0.737 nan 8.150 nan 0.000 0.502 307 P HA 0.105 nan 4.420 nan 0.000 0.273 307 P C 1.119 178.232 177.300 -0.310 0.000 1.258 307 P CA 0.426 63.274 63.100 -0.421 0.000 0.802 307 P CB 0.511 31.969 31.700 -0.404 0.000 1.040 308 A N 1.753 124.458 122.820 -0.191 0.000 1.884 308 A HA -0.249 4.059 4.320 -0.020 0.000 0.219 308 A C 1.485 178.987 177.584 -0.137 0.000 1.197 308 A CA 2.450 54.406 52.037 -0.135 0.000 0.637 308 A CB -1.596 17.350 19.000 -0.090 0.000 0.827 308 A HN 0.783 nan 8.150 nan 0.000 0.450 309 N N 0.126 118.743 118.700 -0.139 0.000 2.322 309 N HA 0.385 5.113 4.740 -0.020 0.000 0.216 309 N C 0.110 175.530 175.510 -0.150 0.000 1.144 309 N CA 0.485 53.465 53.050 -0.115 0.000 0.830 309 N CB -0.671 37.772 38.487 -0.074 0.000 1.034 309 N HN 0.457 nan 8.380 nan 0.000 0.484 310 A N 0.466 123.145 122.820 -0.235 0.000 2.488 310 A HA 0.306 4.614 4.320 -0.020 0.000 0.249 310 A C 0.424 177.922 177.584 -0.143 0.000 1.083 310 A CA -0.496 51.391 52.037 -0.250 0.000 0.768 310 A CB 0.255 18.936 19.000 -0.533 0.000 1.017 310 A HN 0.149 nan 8.150 nan 0.000 0.496 311 V N 2.021 121.837 119.914 -0.163 0.000 2.694 311 V HA 0.257 4.366 4.120 -0.020 0.000 0.306 311 V C 1.029 177.117 176.094 -0.010 0.000 1.054 311 V CA 0.910 63.068 62.300 -0.237 0.000 1.161 311 V CB 0.238 31.615 31.823 -0.743 0.000 0.916 311 V HN 1.115 nan 8.190 nan 0.000 0.490 312 A N 4.283 127.106 122.820 0.005 0.000 2.311 312 A HA 0.788 5.097 4.320 -0.020 0.000 0.334 312 A C 1.174 178.822 177.584 0.106 0.000 1.139 312 A CA -0.017 52.057 52.037 0.062 0.000 0.830 312 A CB 1.349 20.364 19.000 0.024 0.000 1.234 312 A HN 1.172 nan 8.150 nan 0.000 0.483 313 A N 0.633 123.516 122.820 0.105 0.000 1.940 313 A HA -0.103 4.205 4.320 -0.020 0.000 0.219 313 A C 0.938 178.577 177.584 0.092 0.000 1.176 313 A CA 2.068 54.169 52.037 0.106 0.000 0.631 313 A CB -0.630 18.416 19.000 0.076 0.000 0.814 313 A HN 0.844 nan 8.150 nan 0.000 0.446 314 D N -0.217 120.224 120.400 0.069 0.000 2.561 314 D HA 0.199 4.828 4.640 -0.020 0.000 0.232 314 D C -0.882 175.454 176.300 0.060 0.000 1.198 314 D CA -0.382 53.654 54.000 0.060 0.000 0.826 314 D CB -0.197 40.629 40.800 0.042 0.000 0.992 314 D HN 0.087 nan 8.370 nan 0.000 0.490 315 D N 0.523 120.968 120.400 0.076 0.000 2.249 315 D HA 0.326 4.954 4.640 -0.020 0.000 0.246 315 D C 1.244 177.604 176.300 0.099 0.000 1.114 315 D CA -0.349 53.697 54.000 0.077 0.000 0.854 315 D CB 1.827 42.672 40.800 0.076 0.000 1.132 315 D HN 0.111 nan 8.370 nan 0.000 0.461 316 A N 2.662 125.530 122.820 0.079 0.000 1.917 316 A HA -0.244 4.064 4.320 -0.020 0.000 0.219 316 A C 2.074 179.719 177.584 0.101 0.000 1.182 316 A CA 2.546 54.628 52.037 0.075 0.000 0.633 316 A CB -0.849 18.181 19.000 0.050 0.000 0.819 316 A HN 0.675 nan 8.150 nan 0.000 0.448 317 T N -1.699 112.934 114.554 0.131 0.000 2.708 317 T HA 0.013 4.351 4.350 -0.020 0.000 0.266 317 T C 2.031 176.905 174.700 0.290 0.000 1.037 317 T CA 1.871 64.072 62.100 0.168 0.000 1.146 317 T CB -0.881 68.125 68.868 0.229 0.000 0.865 317 T HN 0.698 nan 8.240 nan 0.000 0.435 318 A N 1.984 125.023 122.820 0.365 0.000 1.873 318 A HA -0.025 4.283 4.320 -0.020 0.000 0.218 318 A C 2.449 180.214 177.584 0.302 0.000 1.193 318 A CA 1.867 54.135 52.037 0.385 0.000 0.629 318 A CB -1.039 18.122 19.000 0.267 0.000 0.826 318 A HN 0.613 nan 8.150 nan 0.000 0.447 319 I N -0.356 120.336 120.570 0.202 0.000 2.179 319 I HA -0.284 3.874 4.170 -0.020 0.000 0.242 319 I C 2.958 179.156 176.117 0.135 0.000 1.088 319 I CA 1.162 62.553 61.300 0.152 0.000 1.357 319 I CB -0.410 37.655 38.000 0.108 0.000 1.051 319 I HN 0.362 nan 8.210 nan 0.000 0.409 320 A N 0.730 123.618 122.820 0.114 0.000 1.930 320 A HA -0.073 4.235 4.320 -0.020 0.000 0.217 320 A C 2.126 179.755 177.584 0.076 0.000 1.175 320 A CA 1.295 53.377 52.037 0.074 0.000 0.627 320 A CB -0.678 18.343 19.000 0.036 0.000 0.815 320 A HN 0.441 nan 8.150 nan 0.000 0.443 321 L N -1.274 120.014 121.223 0.108 0.000 2.611 321 L HA 0.084 4.412 4.340 -0.020 0.000 0.229 321 L C 0.056 177.022 176.870 0.160 0.000 1.137 321 L CA -0.201 54.692 54.840 0.087 0.000 0.901 321 L CB 0.052 42.121 42.059 0.015 0.000 1.098 321 L HN 0.152 nan 8.230 nan 0.000 0.456 322 K N -0.416 120.111 120.400 0.212 0.000 3.071 322 K HA -0.256 4.052 4.320 -0.020 0.000 0.265 322 K C -0.394 176.413 176.600 0.344 0.000 1.060 322 K CA 0.790 57.236 56.287 0.266 0.000 0.767 322 K CB -2.414 30.261 32.500 0.291 0.000 1.241 322 K HN 0.361 nan 8.250 nan 0.000 0.486 323 Y N 1.297 121.730 120.300 0.222 0.000 2.299 323 Y HA 0.462 5.001 4.550 -0.019 0.000 0.326 323 Y C 0.255 176.277 175.900 0.204 0.000 1.164 323 Y CA -0.900 57.333 58.100 0.222 0.000 1.234 323 Y CB 0.896 39.475 38.460 0.199 0.000 1.219 323 Y HN 0.196 nan 8.280 nan 0.000 0.497 324 N N 4.279 122.583 118.700 -0.659 0.000 2.260 324 N HA 0.086 4.814 4.740 -0.020 0.000 0.293 324 N C -0.240 174.730 175.510 -0.899 0.000 1.058 324 N CA -0.468 52.251 53.050 -0.553 0.000 0.824 324 N CB 1.999 40.405 38.487 -0.136 0.000 1.551 324 N HN 0.940 nan 8.380 nan 0.000 0.475 325 Q N 0.292 119.728 119.800 -0.607 0.000 2.488 325 Q HA 0.031 4.359 4.340 -0.020 0.000 0.211 325 Q C -0.598 175.330 176.000 -0.120 0.000 0.967 325 Q CA 0.845 56.487 55.803 -0.268 0.000 0.926 325 Q CB 0.254 29.048 28.738 0.093 0.000 0.992 325 Q HN 0.301 nan 8.270 nan 0.000 0.506 326 D N -0.032 120.298 120.400 -0.116 0.000 2.454 326 D HA 0.331 4.959 4.640 -0.020 0.000 0.247 326 D C 0.255 176.522 176.300 -0.055 0.000 1.129 326 D CA -0.224 53.735 54.000 -0.068 0.000 0.877 326 D CB 1.475 42.242 40.800 -0.055 0.000 1.082 326 D HN 0.133 nan 8.370 nan 0.000 0.537 327 A N 2.697 125.509 122.820 -0.013 0.000 2.024 327 A HA -0.176 4.132 4.320 -0.020 0.000 0.220 327 A C 1.910 179.418 177.584 -0.126 0.000 1.164 327 A CA 2.152 54.186 52.037 -0.005 0.000 0.643 327 A CB -0.683 18.355 19.000 0.064 0.000 0.806 327 A HN 0.628 nan 8.150 nan 0.000 0.451 328 T N -3.388 111.098 114.554 -0.113 0.000 3.163 328 T HA 0.090 4.428 4.350 -0.020 0.000 0.260 328 T C 1.156 175.786 174.700 -0.116 0.000 1.156 328 T CA 1.323 63.346 62.100 -0.128 0.000 1.072 328 T CB -0.157 68.648 68.868 -0.105 0.000 0.937 328 T HN 0.526 nan 8.240 nan 0.000 0.528 329 K N 1.116 121.455 120.400 -0.102 0.000 2.447 329 K HA 0.238 4.546 4.320 -0.020 0.000 0.205 329 K C 0.657 177.208 176.600 -0.082 0.000 1.059 329 K CA -0.144 56.094 56.287 -0.081 0.000 1.065 329 K CB 0.976 33.443 32.500 -0.055 0.000 0.885 329 K HN 0.477 nan 8.250 nan 0.000 0.545 330 S N 0.258 115.886 115.700 -0.120 0.000 2.694 330 S HA 0.212 4.670 4.470 -0.020 0.000 0.278 330 S C 0.588 175.046 174.600 -0.236 0.000 1.152 330 S CA -0.739 57.399 58.200 -0.103 0.000 1.010 330 S CB 0.867 64.054 63.200 -0.021 0.000 1.104 330 S HN 0.113 nan 8.310 nan 0.000 0.547 331 E N 0.182 120.239 120.200 -0.238 0.000 2.368 331 E HA 0.066 4.404 4.350 -0.020 0.000 0.188 331 E C 1.691 177.906 176.600 -0.641 0.000 1.061 331 E CA -0.266 55.975 56.400 -0.265 0.000 0.933 331 E CB -0.126 29.577 29.700 0.005 0.000 1.091 331 E HN 0.653 nan 8.360 nan 0.000 0.458 332 R N -0.102 119.639 120.500 -1.266 0.000 2.105 332 R HA -0.121 4.207 4.340 -0.020 0.000 0.239 332 R C 1.780 177.724 176.300 -0.593 0.000 1.135 332 R CA 1.196 56.394 56.100 -1.502 0.000 0.967 332 R CB -0.727 28.523 30.300 -1.750 0.000 0.861 332 R HN 0.006 nan 8.270 nan 0.000 0.442 333 V N 1.652 121.313 119.914 -0.423 0.000 2.307 333 V HA -0.189 3.919 4.120 -0.020 0.000 0.245 333 V C 2.773 178.776 176.094 -0.151 0.000 1.045 333 V CA 1.943 64.100 62.300 -0.238 0.000 1.024 333 V CB -0.692 31.018 31.823 -0.188 0.000 0.651 333 V HN 0.590 nan 8.190 nan 0.000 0.449 334 A N 0.038 122.776 122.820 -0.137 0.000 1.877 334 A HA -0.118 4.190 4.320 -0.020 0.000 0.216 334 A C 2.428 180.006 177.584 -0.009 0.000 1.186 334 A CA 2.128 54.131 52.037 -0.058 0.000 0.620 334 A CB -0.891 18.086 19.000 -0.038 0.000 0.822 334 A HN 0.565 nan 8.150 nan 0.000 0.443 335 A N -0.815 122.013 122.820 0.013 0.000 1.933 335 A HA 0.278 4.586 4.320 -0.020 0.000 0.218 335 A C 1.786 179.444 177.584 0.122 0.000 1.175 335 A CA 1.826 53.947 52.037 0.139 0.000 0.628 335 A CB -1.178 18.044 19.000 0.370 0.000 0.814 335 A HN 2.164 nan 8.150 nan 0.000 0.444 336 A N -0.730 122.124 122.820 0.056 0.000 2.560 336 A HA -0.186 4.122 4.320 -0.020 0.000 0.299 336 A C 0.438 178.094 177.584 0.121 0.000 1.484 336 A CA 0.804 52.869 52.037 0.046 0.000 0.749 336 A CB -1.606 17.406 19.000 0.020 0.000 1.072 336 A HN 0.522 nan 8.150 nan 0.000 0.426 337 R N 0.114 120.745 120.500 0.219 0.000 2.734 337 R HA 0.271 4.599 4.340 -0.020 0.000 0.266 337 R C -1.958 174.483 176.300 0.235 0.000 1.044 337 R CA -0.632 55.639 56.100 0.284 0.000 1.128 337 R CB -0.172 30.412 30.300 0.473 0.000 1.010 337 R HN 0.581 nan 8.270 nan 0.000 0.461 338 P HA 0.164 nan 4.420 nan 0.000 0.276 338 P C 0.435 177.908 177.300 0.287 0.000 1.252 338 P CA 0.082 63.298 63.100 0.194 0.000 0.802 338 P CB 1.140 32.926 31.700 0.143 0.000 1.035 339 G N 0.190 109.118 108.800 0.215 0.000 2.792 339 G HA2 -0.123 3.825 3.960 -0.020 0.000 0.201 339 G HA3 -0.123 3.825 3.960 -0.020 0.000 0.201 339 G C -0.467 174.557 174.900 0.208 0.000 1.322 339 G CA -0.132 45.121 45.100 0.256 0.000 0.910 339 G HN 0.542 nan 8.290 nan 0.000 0.535 340 L N 0.867 122.187 121.223 0.161 0.000 2.403 340 L HA 0.582 4.910 4.340 -0.020 0.000 0.253 340 L C -2.540 174.294 176.870 -0.060 0.000 1.045 340 L CA -2.303 52.561 54.840 0.041 0.000 0.845 340 L CB 2.326 44.399 42.059 0.023 0.000 1.447 340 L HN -0.032 nan 8.230 nan 0.000 0.411 341 P HA 0.061 nan 4.420 nan 0.000 0.268 341 P C -2.022 175.177 177.300 -0.167 0.000 1.204 341 P CA -0.900 62.147 63.100 -0.088 0.000 0.768 341 P CB 0.204 31.864 31.700 -0.068 0.000 0.842 342 P HA -0.212 nan 4.420 nan 0.000 0.216 342 P C 0.634 177.759 177.300 -0.291 0.000 1.153 342 P CA 1.767 64.719 63.100 -0.246 0.000 0.858 342 P CB 0.035 31.611 31.700 -0.206 0.000 0.789 343 E N -0.468 119.605 120.200 -0.212 0.000 2.516 343 E HA -0.080 4.259 4.350 -0.020 0.000 0.199 343 E C 1.254 177.761 176.600 -0.155 0.000 1.069 343 E CA 0.356 56.642 56.400 -0.191 0.000 0.876 343 E CB -0.183 29.431 29.700 -0.144 0.000 0.843 343 E HN 0.382 nan 8.360 nan 0.000 0.530 344 E N 0.356 120.462 120.200 -0.156 0.000 2.526 344 E HA 0.060 4.398 4.350 -0.020 0.000 0.208 344 E C -0.188 176.376 176.600 -0.060 0.000 0.997 344 E CA 0.123 56.477 56.400 -0.077 0.000 0.961 344 E CB 0.500 30.170 29.700 -0.049 0.000 1.030 344 E HN 0.344 nan 8.360 nan 0.000 0.483 345 Q N 1.717 121.350 119.800 -0.277 0.000 2.274 345 Q HA 0.229 4.557 4.340 -0.020 0.000 0.256 345 Q C -0.005 176.023 176.000 0.046 0.000 0.927 345 Q CA -0.127 55.344 55.803 -0.552 0.000 0.939 345 Q CB 0.938 28.915 28.738 -1.268 0.000 1.201 345 Q HN 0.218 nan 8.270 nan 0.000 0.426 346 H N -1.109 118.054 119.070 0.154 0.000 3.014 346 H HA 0.197 4.741 4.556 -0.020 0.000 0.337 346 H C -0.083 175.526 175.328 0.469 0.000 1.320 346 H CA -0.984 55.265 56.048 0.336 0.000 1.128 346 H CB 0.191 30.054 29.762 0.169 0.000 1.862 346 H HN 0.615 nan 8.280 nan 0.000 0.536 347 C N 1.128 120.648 119.300 0.368 0.000 2.391 347 C HA -0.167 4.281 4.460 -0.020 0.000 0.276 347 C C 3.068 178.082 174.990 0.040 0.000 1.217 347 C CA 2.089 61.244 59.018 0.228 0.000 1.766 347 C CB -1.687 26.200 27.740 0.244 0.000 2.046 347 C HN 0.846 nan 8.230 nan 0.000 0.475 348 A N 2.036 124.796 122.820 -0.100 0.000 1.986 348 A HA -0.194 4.114 4.320 -0.020 0.000 0.220 348 A C 1.461 178.939 177.584 -0.177 0.000 1.171 348 A CA 2.222 54.175 52.037 -0.140 0.000 0.640 348 A CB -0.579 18.393 19.000 -0.048 0.000 0.811 348 A HN 0.827 nan 8.150 nan 0.000 0.451 349 N N -1.667 116.892 118.700 -0.236 0.000 2.328 349 N HA 0.188 4.916 4.740 -0.020 0.000 0.247 349 N C -0.441 175.059 175.510 -0.016 0.000 1.165 349 N CA -0.186 52.843 53.050 -0.034 0.000 0.873 349 N CB -0.820 37.711 38.487 0.073 0.000 1.125 349 N HN 0.279 nan 8.380 nan 0.000 0.513 350 C N 0.686 119.899 119.300 -0.144 0.000 2.358 350 C HA 0.349 4.797 4.460 -0.020 0.000 0.342 350 C C 1.923 176.647 174.990 -0.444 0.000 1.234 350 C CA -0.435 58.277 59.018 -0.511 0.000 1.969 350 C CB 1.096 28.616 27.740 -0.366 0.000 2.346 350 C HN 0.614 nan 8.230 nan 0.000 0.525 351 Q N 2.757 122.145 119.800 -0.686 0.000 2.181 351 Q HA -0.109 4.219 4.340 -0.020 0.000 0.205 351 Q C 0.944 176.621 176.000 -0.540 0.000 0.980 351 Q CA 2.381 57.788 55.803 -0.661 0.000 0.862 351 Q CB -0.313 27.866 28.738 -0.932 0.000 0.905 351 Q HN 0.850 nan 8.270 nan 0.000 0.429 352 F N -0.252 119.594 119.950 -0.173 0.000 2.780 352 F HA 0.166 4.681 4.527 -0.020 0.000 0.299 352 F C 1.181 176.946 175.800 -0.058 0.000 1.146 352 F CA 0.067 58.002 58.000 -0.108 0.000 1.428 352 F CB -0.491 38.441 39.000 -0.114 0.000 1.115 352 F HN 0.167 nan 8.300 nan 0.000 0.583 353 M N 1.833 121.468 119.600 0.059 0.000 2.239 353 M HA 0.047 4.515 4.480 -0.020 0.000 0.348 353 M C -0.224 176.105 176.300 0.048 0.000 1.239 353 M CA 0.487 55.825 55.300 0.063 0.000 1.114 353 M CB 0.554 33.172 32.600 0.030 0.000 1.641 353 M HN 0.240 nan 8.290 nan 0.000 0.453 354 Q N 3.688 123.525 119.800 0.063 0.000 2.381 354 Q HA 0.497 4.825 4.340 -0.020 0.000 0.263 354 Q C 0.169 176.197 176.000 0.048 0.000 1.030 354 Q CA -0.304 55.529 55.803 0.049 0.000 0.772 354 Q CB 1.404 30.175 28.738 0.055 0.000 1.232 354 Q HN 0.908 nan 8.270 nan 0.000 0.476 355 A N 3.722 126.563 122.820 0.035 0.000 2.019 355 A HA -0.106 4.203 4.320 -0.020 0.000 0.219 355 A C -0.058 177.550 177.584 0.039 0.000 1.164 355 A CA 1.286 53.345 52.037 0.037 0.000 0.644 355 A CB -0.181 18.835 19.000 0.026 0.000 0.805 355 A HN 0.830 nan 8.150 nan 0.000 0.449 356 D N -0.148 120.272 120.400 0.033 0.000 2.485 356 D HA 0.592 5.220 4.640 -0.020 0.000 0.221 356 D C -0.373 175.947 176.300 0.034 0.000 1.112 356 D CA 0.503 54.522 54.000 0.031 0.000 0.911 356 D CB 0.812 41.625 40.800 0.022 0.000 1.019 356 D HN 0.369 nan 8.370 nan 0.000 0.516 357 A N 1.161 124.005 122.820 0.040 0.000 2.549 357 A HA 0.780 5.088 4.320 -0.020 0.000 0.297 357 A C -0.488 177.118 177.584 0.037 0.000 1.061 357 A CA -1.088 50.972 52.037 0.039 0.000 0.690 357 A CB 1.368 20.398 19.000 0.050 0.000 1.287 357 A HN 0.563 nan 8.150 nan 0.000 0.402 358 A N 0.314 123.149 122.820 0.026 0.000 2.524 358 A HA 0.495 4.803 4.320 -0.020 0.000 0.250 358 A C 1.549 179.145 177.584 0.020 0.000 1.078 358 A CA 1.090 53.139 52.037 0.019 0.000 0.761 358 A CB -0.826 18.180 19.000 0.009 0.000 1.012 358 A HN 2.834 nan 8.150 nan 0.000 0.500 359 G N 0.988 109.801 108.800 0.022 0.000 2.179 359 G HA2 0.135 4.083 3.960 -0.020 0.000 0.260 359 G HA3 0.135 4.083 3.960 -0.020 0.000 0.260 359 G C 0.600 175.533 174.900 0.055 0.000 0.977 359 G CA 0.412 45.524 45.100 0.019 0.000 0.641 359 G HN 2.195 nan 8.290 nan 0.000 0.533 360 A N 0.129 122.992 122.820 0.073 0.000 2.445 360 A HA 0.744 5.052 4.320 -0.020 0.000 0.242 360 A C 0.931 178.588 177.584 0.122 0.000 1.075 360 A CA 1.610 53.716 52.037 0.115 0.000 0.777 360 A CB 0.376 19.432 19.000 0.092 0.000 1.013 360 A HN 1.947 nan 8.150 nan 0.000 0.493 361 T N -1.855 112.801 114.554 0.170 0.000 2.693 361 T HA 0.454 4.792 4.350 -0.020 0.000 0.278 361 T C 0.628 175.396 174.700 0.113 0.000 0.994 361 T CA 0.161 62.351 62.100 0.150 0.000 1.033 361 T CB 0.931 69.932 68.868 0.222 0.000 1.342 361 T HN 0.623 nan 8.240 nan 0.000 0.538 362 D N -0.431 120.017 120.400 0.080 0.000 2.224 362 D HA -0.135 4.493 4.640 -0.020 0.000 0.205 362 D C 1.328 177.628 176.300 -0.001 0.000 0.965 362 D CA 1.146 55.169 54.000 0.039 0.000 0.852 362 D CB -0.059 40.756 40.800 0.026 0.000 0.947 362 D HN 0.798 nan 8.370 nan 0.000 0.494 363 E N -0.934 119.249 120.200 -0.029 0.000 2.216 363 E HA -0.001 4.337 4.350 -0.020 0.000 0.192 363 E C -0.228 176.122 176.600 -0.416 0.000 0.973 363 E CA -0.111 56.134 56.400 -0.257 0.000 0.851 363 E CB 0.250 29.722 29.700 -0.379 0.000 0.804 363 E HN 0.173 nan 8.360 nan 0.000 0.477 364 W N 2.029 123.359 121.300 0.051 0.000 2.417 364 W HA 0.427 5.077 4.660 -0.017 0.000 0.315 364 W C -0.279 176.264 176.519 0.040 0.000 1.045 364 W CA -0.969 56.405 57.345 0.048 0.000 1.221 364 W CB 1.190 30.672 29.460 0.036 0.000 1.309 364 W HN -0.303 nan 8.180 nan 0.000 0.453 365 K N 1.634 122.178 120.400 0.239 0.000 2.395 365 K HA 0.723 5.031 4.320 -0.020 0.000 0.245 365 K C 0.179 176.860 176.600 0.135 0.000 1.017 365 K CA -1.111 55.267 56.287 0.153 0.000 0.852 365 K CB 1.316 33.877 32.500 0.102 0.000 1.311 365 K HN 0.584 nan 8.250 nan 0.000 0.452 366 G N -0.319 108.541 108.800 0.099 0.000 2.562 366 G HA2 0.386 4.335 3.960 -0.020 0.000 0.275 366 G HA3 0.386 4.335 3.960 -0.020 0.000 0.275 366 G C -0.801 174.157 174.900 0.097 0.000 1.196 366 G CA -0.323 44.829 45.100 0.086 0.000 0.908 366 G HN 0.527 nan 8.290 nan 0.000 0.524 367 C N 0.730 120.096 119.300 0.110 0.000 2.516 367 C HA 0.453 4.901 4.460 -0.020 0.000 0.338 367 C C 1.252 176.306 174.990 0.107 0.000 1.132 367 C CA -0.629 58.476 59.018 0.145 0.000 1.310 367 C CB 0.609 28.485 27.740 0.227 0.000 1.898 367 C HN 0.928 nan 8.230 nan 0.000 0.452 368 Q N 2.622 122.470 119.800 0.079 0.000 2.297 368 Q HA -0.122 4.206 4.340 -0.020 0.000 0.208 368 Q C 1.333 177.250 176.000 -0.139 0.000 0.981 368 Q CA 1.473 57.272 55.803 -0.007 0.000 0.876 368 Q CB 0.096 28.853 28.738 0.032 0.000 0.921 368 Q HN 0.835 nan 8.270 nan 0.000 0.446 369 L N -1.049 120.039 121.223 -0.226 0.000 2.591 369 L HA 0.094 4.422 4.340 -0.020 0.000 0.228 369 L C 0.104 176.671 176.870 -0.505 0.000 1.133 369 L CA 0.065 54.644 54.840 -0.435 0.000 0.880 369 L CB 0.291 41.991 42.059 -0.598 0.000 1.033 369 L HN 0.093 nan 8.230 nan 0.000 0.450 370 F N 1.072 120.944 119.950 -0.130 0.000 2.542 370 F HA 0.311 4.825 4.527 -0.021 0.000 0.323 370 F C -1.996 173.755 175.800 -0.082 0.000 1.411 370 F CA -2.644 55.288 58.000 -0.115 0.000 1.124 370 F CB 0.381 39.291 39.000 -0.148 0.000 1.331 370 F HN -0.141 nan 8.300 nan 0.000 0.560 371 P HA 0.052 nan 4.420 nan 0.000 0.260 371 P C 0.928 178.250 177.300 0.037 0.000 1.172 371 P CA 1.309 64.424 63.100 0.025 0.000 0.760 371 P CB 0.954 32.645 31.700 -0.015 0.000 0.773 372 G N 1.789 110.607 108.800 0.029 0.000 2.179 372 G HA2 -0.194 3.754 3.960 -0.020 0.000 0.260 372 G HA3 -0.194 3.754 3.960 -0.020 0.000 0.260 372 G C 0.145 175.053 174.900 0.013 0.000 0.977 372 G CA 0.126 45.237 45.100 0.017 0.000 0.641 372 G HN 0.603 nan 8.290 nan 0.000 0.533 373 K N -0.763 119.651 120.400 0.024 0.000 2.331 373 K HA 0.860 5.168 4.320 -0.020 0.000 0.238 373 K C -0.141 176.451 176.600 -0.015 0.000 1.058 373 K CA -0.788 55.489 56.287 -0.017 0.000 0.871 373 K CB 1.518 33.989 32.500 -0.049 0.000 1.292 373 K HN 0.180 nan 8.250 nan 0.000 0.470 374 L N 1.507 122.704 121.223 -0.044 0.000 2.381 374 L HA 0.531 4.859 4.340 -0.020 0.000 0.268 374 L C -0.435 176.481 176.870 0.077 0.000 0.997 374 L CA -1.209 53.660 54.840 0.047 0.000 0.818 374 L CB 1.568 43.681 42.059 0.091 0.000 1.310 374 L HN 0.553 nan 8.230 nan 0.000 0.416 375 I N -0.932 119.732 120.570 0.156 0.000 3.023 375 I HA 0.545 4.703 4.170 -0.020 0.000 0.312 375 I C -0.402 175.927 176.117 0.353 0.000 1.056 375 I CA -0.775 60.639 61.300 0.190 0.000 1.033 375 I CB 1.441 39.429 38.000 -0.019 0.000 1.233 375 I HN 0.409 nan 8.210 nan 0.000 0.462 376 N N 0.700 119.560 118.700 0.267 0.000 2.518 376 N HA 0.367 5.095 4.740 -0.020 0.000 0.283 376 N C 1.094 176.588 175.510 -0.028 0.000 1.119 376 N CA -0.332 52.595 53.050 -0.205 0.000 0.983 376 N CB 1.547 39.811 38.487 -0.371 0.000 1.139 376 N HN 0.704 nan 8.380 nan 0.000 0.465 377 V N 0.537 120.388 119.914 -0.105 0.000 2.720 377 V HA -0.080 4.028 4.120 -0.020 0.000 0.256 377 V C 0.848 177.054 176.094 0.187 0.000 1.082 377 V CA 1.421 63.751 62.300 0.050 0.000 1.101 377 V CB -0.507 31.329 31.823 0.021 0.000 0.693 377 V HN 0.633 nan 8.190 nan 0.000 0.479 378 N N 1.234 119.971 118.700 0.061 0.000 2.268 378 N HA 0.266 4.994 4.740 -0.020 0.000 0.204 378 N C 0.814 176.391 175.510 0.110 0.000 1.124 378 N CA 0.763 53.858 53.050 0.075 0.000 0.838 378 N CB 0.724 39.168 38.487 -0.071 0.000 0.994 378 N HN 0.691 nan 8.380 nan 0.000 0.489 379 G N -0.693 108.212 108.800 0.175 0.000 2.510 379 G HA2 0.388 4.336 3.960 -0.020 0.000 0.280 379 G HA3 0.388 4.336 3.960 -0.020 0.000 0.280 379 G C -1.234 173.894 174.900 0.380 0.000 1.386 379 G CA -0.326 44.884 45.100 0.184 0.000 1.047 379 G HN 0.275 nan 8.290 nan 0.000 0.527 380 W N -0.664 120.710 121.300 0.123 0.000 3.464 380 W HA 0.478 5.131 4.660 -0.012 0.000 0.292 380 W C -0.463 176.227 176.519 0.285 0.000 1.262 380 W CA -0.233 57.249 57.345 0.229 0.000 1.202 380 W CB 1.148 30.670 29.460 0.102 0.000 1.334 380 W HN 0.924 nan 8.180 nan 0.000 0.561 381 S N 2.321 117.717 115.700 -0.507 0.000 2.651 381 S HA 0.735 5.193 4.470 -0.020 0.000 0.279 381 S C 0.122 173.843 174.600 -1.466 0.000 1.148 381 S CA -0.291 57.627 58.200 -0.470 0.000 0.837 381 S CB 1.486 64.755 63.200 0.115 0.000 1.138 381 S HN 1.329 nan 8.310 nan 0.000 0.478 382 A N 0.653 123.024 122.820 -0.748 0.000 2.239 382 A HA 0.257 4.565 4.320 -0.020 0.000 0.209 382 A C 1.455 178.921 177.584 -0.196 0.000 1.171 382 A CA 0.837 52.620 52.037 -0.422 0.000 0.768 382 A CB -0.981 18.031 19.000 0.021 0.000 0.790 382 A HN 0.754 nan 8.150 nan 0.000 0.478 383 S N -1.766 113.808 115.700 -0.211 0.000 2.557 383 S HA 0.070 4.528 4.470 -0.020 0.000 0.223 383 S C 0.025 174.651 174.600 0.043 0.000 0.969 383 S CA -0.822 57.349 58.200 -0.049 0.000 0.927 383 S CB -0.273 62.871 63.200 -0.094 0.000 0.806 383 S HN 0.713 nan 8.310 nan 0.000 0.489 384 W N 3.450 124.607 121.300 -0.239 0.000 2.435 384 W HA 0.077 4.731 4.660 -0.010 0.000 0.337 384 W C -0.352 176.169 176.519 0.002 0.000 1.300 384 W CA 1.117 58.382 57.345 -0.132 0.000 1.298 384 W CB 0.103 29.460 29.460 -0.172 0.000 1.217 384 W HN -0.086 nan 8.180 nan 0.000 0.565 385 T N 7.458 121.414 114.554 -0.996 0.000 2.909 385 T HA 0.350 4.688 4.350 -0.020 0.000 0.299 385 T C -0.284 173.609 174.700 -1.344 0.000 1.073 385 T CA -0.899 60.668 62.100 -0.888 0.000 0.999 385 T CB 1.089 69.596 68.868 -0.601 0.000 1.098 385 T HN 0.307 nan 8.240 nan 0.000 0.477 386 L N 2.190 122.891 121.223 -0.869 0.000 2.573 386 L HA 0.072 4.400 4.340 -0.020 0.000 0.290 386 L C 0.754 177.328 176.870 -0.493 0.000 1.247 386 L CA -0.004 54.501 54.840 -0.558 0.000 0.876 386 L CB 0.214 42.152 42.059 -0.201 0.000 1.123 386 L HN 0.438 nan 8.230 nan 0.000 0.505 387 K N 3.181 123.379 120.400 -0.336 0.000 2.220 387 K HA 0.248 4.556 4.320 -0.020 0.000 0.283 387 K C 0.462 176.958 176.600 -0.174 0.000 1.098 387 K CA 0.404 56.534 56.287 -0.261 0.000 0.928 387 K CB 0.836 33.242 32.500 -0.157 0.000 1.214 387 K HN 0.571 nan 8.250 nan 0.000 0.442 388 A N 3.395 126.099 122.820 -0.193 0.000 1.826 388 A HA 0.420 4.728 4.320 -0.020 0.000 0.214 388 A C 0.994 178.521 177.584 -0.096 0.000 1.212 388 A CA 1.300 53.261 52.037 -0.126 0.000 0.605 388 A CB -0.875 18.048 19.000 -0.128 0.000 0.861 388 A HN 0.872 nan 8.150 nan 0.000 0.447 389 G N 0.000 108.739 108.800 -0.102 0.000 5.446 389 G HA2 0.000 3.948 3.960 -0.020 0.000 0.244 389 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 389 G CA 0.000 45.057 45.100 -0.072 0.000 0.502 389 G HN 0.000 nan 8.290 nan 0.000 0.925