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 2vwr_1_A DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXEIL QVALHKRDSG DATA SEQUENCE EQLGIKLVRR TDEPGVFILD LLEGGLAAQD GRLSSNDRVL AINGHDLKYG DATA SEQUENCE TPELAAQIIQ ASGERVNLTI ARPGKPEIEL 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.608 174.600 0.013 0.000 1.055 -1 S CA 0.000 58.206 58.200 0.011 0.000 1.107 -1 S CB 0.000 63.205 63.200 0.008 0.000 0.593 337 I N 5.534 126.101 120.570 -0.005 0.000 2.354 337 I HA 0.489 4.660 4.170 0.002 0.000 0.292 337 I C 0.104 176.216 176.117 -0.009 0.000 0.989 337 I CA -0.623 60.670 61.300 -0.010 0.000 1.188 337 I CB 0.477 38.469 38.000 -0.013 0.000 1.342 337 I HN 0.533 nan 8.210 nan 0.000 0.457 338 L N 3.991 125.207 121.223 -0.011 0.000 2.479 338 L HA 0.678 5.019 4.340 0.002 0.000 0.255 338 L C -1.123 175.740 176.870 -0.012 0.000 1.026 338 L CA -0.894 53.941 54.840 -0.008 0.000 0.842 338 L CB 2.331 44.387 42.059 -0.004 0.000 1.444 338 L HN 0.431 nan 8.230 nan 0.000 0.409 339 Q N 1.158 120.953 119.800 -0.009 0.000 2.333 339 Q HA 0.704 5.046 4.340 0.002 0.000 0.267 339 Q C -1.430 174.566 176.000 -0.008 0.000 1.012 339 Q CA -0.930 54.867 55.803 -0.011 0.000 0.824 339 Q CB 3.239 31.972 28.738 -0.009 0.000 1.290 339 Q HN 0.557 nan 8.270 nan 0.000 0.449 340 V N 1.522 121.427 119.914 -0.014 0.000 2.444 340 V HA 0.618 4.740 4.120 0.002 0.000 0.294 340 V C -0.691 175.387 176.094 -0.027 0.000 1.022 340 V CA -0.704 61.589 62.300 -0.012 0.000 0.850 340 V CB 1.595 33.411 31.823 -0.012 0.000 0.992 340 V HN 0.835 nan 8.190 nan 0.000 0.426 341 A N 6.687 129.495 122.820 -0.021 0.000 2.271 341 A HA 0.875 5.197 4.320 0.002 0.000 0.317 341 A C -0.720 176.810 177.584 -0.090 0.000 1.245 341 A CA -0.396 51.594 52.037 -0.077 0.000 0.857 341 A CB 0.482 19.462 19.000 -0.034 0.000 1.175 341 A HN 0.796 nan 8.150 nan 0.000 0.512 342 L N 2.686 123.800 121.223 -0.181 0.000 2.330 342 L HA 0.526 4.868 4.340 0.002 0.000 0.271 342 L C -0.342 176.327 176.870 -0.335 0.000 1.013 342 L CA -0.756 54.009 54.840 -0.125 0.000 0.816 342 L CB 1.644 43.665 42.059 -0.063 0.000 1.287 342 L HN 0.666 nan 8.230 nan 0.000 0.435 343 H N 1.964 121.033 119.070 -0.002 0.000 2.708 343 H HA 0.284 4.840 4.556 0.001 0.000 0.320 343 H C -0.853 174.473 175.328 -0.002 0.000 0.991 343 H CA -0.763 55.284 56.048 -0.001 0.000 1.243 343 H CB 1.725 31.487 29.762 -0.001 0.000 1.446 343 H HN 0.397 nan 8.280 nan 0.000 0.502 344 K N 2.794 123.230 120.400 0.060 0.000 2.416 344 K HA 0.103 4.424 4.320 0.002 0.000 0.283 344 K C 1.159 177.791 176.600 0.052 0.000 1.037 344 K CA -0.277 56.033 56.287 0.039 0.000 0.995 344 K CB 1.593 34.100 32.500 0.012 0.000 0.938 344 K HN 0.524 nan 8.250 nan 0.000 0.475 345 R N 1.665 122.188 120.500 0.039 0.000 2.200 345 R HA -0.054 4.288 4.340 0.002 0.000 0.208 345 R C 0.060 176.372 176.300 0.021 0.000 1.033 345 R CA 0.930 57.048 56.100 0.031 0.000 1.000 345 R CB -0.015 30.299 30.300 0.023 0.000 0.906 345 R HN 0.795 nan 8.270 nan 0.000 0.462 346 D N -2.185 118.225 120.400 0.017 0.000 2.552 346 D HA 0.053 4.694 4.640 0.002 0.000 0.239 346 D C 0.496 176.801 176.300 0.009 0.000 1.139 346 D CA -0.657 53.350 54.000 0.011 0.000 0.914 346 D CB 1.330 42.135 40.800 0.008 0.000 1.461 346 D HN -0.176 nan 8.370 nan 0.000 0.462 347 S N -0.063 115.640 115.700 0.006 0.000 2.442 347 S HA -0.015 4.456 4.470 0.002 0.000 0.236 347 S C 1.730 176.328 174.600 -0.003 0.000 1.007 347 S CA 0.660 58.861 58.200 0.002 0.000 0.965 347 S CB -0.544 62.657 63.200 0.001 0.000 0.773 347 S HN 0.693 nan 8.310 nan 0.000 0.504 348 G N 0.401 109.201 108.800 -0.001 0.000 3.189 348 G HA2 0.195 4.156 3.960 0.002 0.000 0.225 348 G HA3 0.195 4.156 3.960 0.002 0.000 0.225 348 G C 0.057 174.956 174.900 -0.003 0.000 1.159 348 G CA -0.495 44.603 45.100 -0.003 0.000 0.763 348 G HN 0.594 nan 8.290 nan 0.000 0.549 349 E N 0.782 120.981 120.200 -0.001 0.000 2.384 349 E HA 0.188 4.539 4.350 0.002 0.000 0.266 349 E C 0.119 176.717 176.600 -0.004 0.000 1.012 349 E CA -0.160 56.240 56.400 0.000 0.000 0.901 349 E CB 0.483 30.186 29.700 0.006 0.000 0.967 349 E HN 0.316 nan 8.360 nan 0.000 0.435 350 Q N 2.815 122.613 119.800 -0.004 0.000 2.317 350 Q HA 0.172 4.514 4.340 0.002 0.000 0.229 350 Q C 0.949 176.945 176.000 -0.007 0.000 0.984 350 Q CA -0.360 55.438 55.803 -0.007 0.000 0.911 350 Q CB 1.046 29.781 28.738 -0.005 0.000 1.217 350 Q HN 0.666 nan 8.270 nan 0.000 0.501 351 L N 0.220 121.436 121.223 -0.011 0.000 2.341 351 L HA 0.138 4.479 4.340 0.002 0.000 0.214 351 L C 0.914 177.781 176.870 -0.005 0.000 1.115 351 L CA 0.537 55.371 54.840 -0.011 0.000 0.820 351 L CB -0.224 41.823 42.059 -0.019 0.000 0.944 351 L HN 1.058 nan 8.230 nan 0.000 0.452 352 G N 1.633 110.431 108.800 -0.004 0.000 2.248 352 G HA2 -0.248 3.714 3.960 0.002 0.000 0.263 352 G HA3 -0.248 3.714 3.960 0.002 0.000 0.263 352 G C -0.245 174.655 174.900 0.001 0.000 1.082 352 G CA -0.170 44.929 45.100 -0.000 0.000 0.863 352 G HN 0.286 nan 8.290 nan 0.000 0.495 353 I N -0.368 120.201 120.570 -0.001 0.000 2.533 353 I HA 0.366 4.537 4.170 0.002 0.000 0.290 353 I C 0.105 176.225 176.117 0.005 0.000 1.056 353 I CA -0.938 60.363 61.300 0.002 0.000 1.057 353 I CB 2.017 40.014 38.000 -0.004 0.000 1.240 353 I HN -0.059 nan 8.210 nan 0.000 0.423 354 K N 7.097 127.504 120.400 0.011 0.000 2.267 354 K HA 0.563 4.885 4.320 0.002 0.000 0.282 354 K C -1.017 175.598 176.600 0.025 0.000 1.078 354 K CA -0.419 55.877 56.287 0.015 0.000 0.903 354 K CB 1.195 33.704 32.500 0.016 0.000 1.111 354 K HN 0.457 nan 8.250 nan 0.000 0.475 355 L N 3.719 124.956 121.223 0.023 0.000 2.309 355 L HA 0.523 4.864 4.340 0.002 0.000 0.282 355 L C -0.084 176.815 176.870 0.049 0.000 1.036 355 L CA -1.100 53.760 54.840 0.033 0.000 0.806 355 L CB 1.582 43.648 42.059 0.011 0.000 1.220 355 L HN 0.383 nan 8.230 nan 0.000 0.429 356 V N 0.643 120.609 119.914 0.087 0.000 3.007 356 V HA 0.662 4.784 4.120 0.002 0.000 0.311 356 V C -0.545 175.645 176.094 0.160 0.000 1.120 356 V CA -1.079 61.279 62.300 0.098 0.000 0.980 356 V CB 1.920 33.791 31.823 0.080 0.000 1.033 356 V HN 0.896 nan 8.190 nan 0.000 0.429 357 R N 2.191 122.765 120.500 0.124 0.000 2.532 357 R HA 0.736 5.078 4.340 0.002 0.000 0.272 357 R C -0.634 175.734 176.300 0.114 0.000 1.032 357 R CA -0.864 55.330 56.100 0.157 0.000 1.089 357 R CB 1.381 31.741 30.300 0.100 0.000 1.098 357 R HN 0.821 nan 8.270 nan 0.000 0.526 358 R N -0.064 120.501 120.500 0.109 0.000 2.778 358 R HA 0.203 4.545 4.340 0.002 0.000 0.277 358 R C 0.561 176.865 176.300 0.007 0.000 0.977 358 R CA -0.423 55.667 56.100 -0.017 0.000 0.950 358 R CB 2.087 32.273 30.300 -0.190 0.000 1.165 358 R HN 0.911 nan 8.270 nan 0.000 0.474 359 T N -3.131 111.411 114.554 -0.019 0.000 3.113 359 T HA -0.048 4.303 4.350 0.002 0.000 0.256 359 T C 0.622 175.320 174.700 -0.003 0.000 1.131 359 T CA 0.774 62.872 62.100 -0.004 0.000 1.074 359 T CB -0.096 68.766 68.868 -0.010 0.000 0.944 359 T HN 0.688 nan 8.240 nan 0.000 0.516 360 D N 0.250 120.640 120.400 -0.017 0.000 2.539 360 D HA 0.136 4.777 4.640 0.002 0.000 0.232 360 D C 0.222 176.525 176.300 0.005 0.000 1.256 360 D CA -0.445 53.549 54.000 -0.011 0.000 0.810 360 D CB -0.044 40.738 40.800 -0.029 0.000 1.090 360 D HN 0.780 nan 8.370 nan 0.000 0.519 361 E N -0.341 119.874 120.200 0.024 0.000 2.388 361 E HA 0.447 4.799 4.350 0.002 0.000 0.280 361 E C -3.189 173.512 176.600 0.169 0.000 1.019 361 E CA -1.671 54.778 56.400 0.081 0.000 0.806 361 E CB 1.750 31.484 29.700 0.057 0.000 1.246 361 E HN -0.192 nan 8.360 nan 0.000 0.443 362 P HA 0.532 nan 4.420 nan 0.000 0.276 362 P C 0.137 177.572 177.300 0.224 0.000 1.252 362 P CA 0.441 63.672 63.100 0.219 0.000 0.802 362 P CB 1.131 32.994 31.700 0.271 0.000 1.035 363 G N -1.038 107.819 108.800 0.094 0.000 2.381 363 G HA2 0.115 4.077 3.960 0.002 0.000 0.672 363 G HA3 0.115 4.077 3.960 0.002 0.000 0.672 363 G C -1.739 173.033 174.900 -0.214 0.000 1.324 363 G CA -0.712 44.267 45.100 -0.202 0.000 0.975 363 G HN 0.453 nan 8.290 nan 0.000 0.593 364 V N 0.475 120.104 119.914 -0.475 0.000 2.459 364 V HA 0.799 4.920 4.120 0.002 0.000 0.295 364 V C -0.427 175.341 176.094 -0.543 0.000 1.029 364 V CA -0.442 61.687 62.300 -0.285 0.000 0.874 364 V CB 1.144 32.867 31.823 -0.167 0.000 0.985 364 V HN 0.646 nan 8.190 nan 0.000 0.438 365 F N 3.443 123.381 119.950 -0.020 0.000 2.563 365 F HA 0.604 5.131 4.527 0.000 0.000 0.316 365 F C 0.197 175.988 175.800 -0.015 0.000 1.076 365 F CA -0.835 57.154 58.000 -0.019 0.000 0.921 365 F CB 1.741 40.731 39.000 -0.016 0.000 1.209 365 F HN 0.241 nan 8.300 nan 0.000 0.462 366 I N 3.603 124.265 120.570 0.154 0.000 2.396 366 I HA 0.028 4.199 4.170 0.002 0.000 0.289 366 I C 0.704 176.879 176.117 0.097 0.000 1.056 366 I CA -0.059 61.295 61.300 0.090 0.000 1.365 366 I CB 1.145 39.176 38.000 0.052 0.000 1.407 366 I HN 0.661 nan 8.210 nan 0.000 0.509 367 L N 6.482 127.745 121.223 0.067 0.000 2.102 367 L HA 0.083 4.425 4.340 0.002 0.000 0.202 367 L C 0.172 177.059 176.870 0.029 0.000 1.076 367 L CA 1.722 56.588 54.840 0.043 0.000 0.761 367 L CB -0.027 42.051 42.059 0.032 0.000 0.921 367 L HN 0.899 nan 8.230 nan 0.000 0.444 368 D N -2.895 117.520 120.400 0.025 0.000 2.725 368 D HA 0.331 4.972 4.640 0.002 0.000 0.292 368 D C -1.183 175.126 176.300 0.015 0.000 1.288 368 D CA -0.583 53.427 54.000 0.017 0.000 0.784 368 D CB 0.396 41.203 40.800 0.012 0.000 1.308 368 D HN -0.038 nan 8.370 nan 0.000 0.429 369 L N -0.144 121.086 121.223 0.011 0.000 2.331 369 L HA 0.547 4.888 4.340 0.002 0.000 0.275 369 L C -0.652 176.222 176.870 0.007 0.000 1.022 369 L CA -1.381 53.464 54.840 0.008 0.000 0.812 369 L CB 1.104 43.168 42.059 0.008 0.000 1.257 369 L HN 0.309 nan 8.230 nan 0.000 0.435 370 L N 1.489 122.716 121.223 0.005 0.000 2.349 370 L HA 0.189 4.530 4.340 0.002 0.000 0.275 370 L C 0.555 177.428 176.870 0.005 0.000 1.115 370 L CA 0.161 55.004 54.840 0.005 0.000 0.820 370 L CB 0.253 42.315 42.059 0.004 0.000 1.135 370 L HN 0.529 nan 8.230 nan 0.000 0.445 371 E N 1.887 122.090 120.200 0.004 0.000 2.558 371 E HA 0.157 4.508 4.350 0.002 0.000 0.255 371 E C 1.120 177.723 176.600 0.004 0.000 0.968 371 E CA 0.890 57.292 56.400 0.004 0.000 0.939 371 E CB 0.154 29.856 29.700 0.004 0.000 0.921 371 E HN 0.817 nan 8.360 nan 0.000 0.477 372 G N 2.878 111.681 108.800 0.005 0.000 2.189 372 G HA2 -0.286 3.675 3.960 0.002 0.000 0.267 372 G HA3 -0.286 3.675 3.960 0.002 0.000 0.267 372 G C 0.507 175.410 174.900 0.006 0.000 0.975 372 G CA 0.143 45.246 45.100 0.005 0.000 0.644 372 G HN 0.862 nan 8.290 nan 0.000 0.537 373 G N -1.005 107.798 108.800 0.006 0.000 2.616 373 G HA2 0.540 4.501 3.960 0.002 0.000 0.268 373 G HA3 0.540 4.501 3.960 0.002 0.000 0.268 373 G C 1.293 176.198 174.900 0.008 0.000 1.213 373 G CA -0.171 44.932 45.100 0.006 0.000 0.926 373 G HN 0.415 nan 8.290 nan 0.000 0.523 374 L N 0.298 121.526 121.223 0.009 0.000 2.042 374 L HA -0.193 4.149 4.340 0.002 0.000 0.210 374 L C 3.308 180.185 176.870 0.012 0.000 1.076 374 L CA 1.710 56.559 54.840 0.014 0.000 0.749 374 L CB -0.407 41.660 42.059 0.013 0.000 0.893 374 L HN 0.636 nan 8.230 nan 0.000 0.432 375 A N -0.268 122.556 122.820 0.006 0.000 1.902 375 A HA -0.156 4.166 4.320 0.002 0.000 0.217 375 A C 2.503 180.091 177.584 0.007 0.000 1.181 375 A CA 1.676 53.716 52.037 0.005 0.000 0.623 375 A CB -0.679 18.322 19.000 0.000 0.000 0.818 375 A HN 0.421 nan 8.150 nan 0.000 0.443 376 A N -0.712 122.113 122.820 0.007 0.000 1.902 376 A HA -0.207 4.114 4.320 0.002 0.000 0.217 376 A C 2.121 179.711 177.584 0.009 0.000 1.181 376 A CA 1.648 53.689 52.037 0.008 0.000 0.623 376 A CB -0.582 18.422 19.000 0.007 0.000 0.818 376 A HN 0.649 nan 8.150 nan 0.000 0.443 377 Q N -0.895 118.912 119.800 0.011 0.000 2.124 377 Q HA -0.231 4.111 4.340 0.002 0.000 0.202 377 Q C 1.828 177.837 176.000 0.015 0.000 0.977 377 Q CA 1.696 57.507 55.803 0.012 0.000 0.850 377 Q CB -0.248 28.498 28.738 0.014 0.000 0.901 377 Q HN 0.843 nan 8.270 nan 0.000 0.429 378 D N -1.362 119.048 120.400 0.017 0.000 2.117 378 D HA -0.120 4.521 4.640 0.002 0.000 0.198 378 D C 1.305 177.614 176.300 0.015 0.000 0.982 378 D CA 1.924 55.937 54.000 0.020 0.000 0.828 378 D CB -0.042 40.772 40.800 0.024 0.000 0.967 378 D HN 0.359 nan 8.370 nan 0.000 0.464 379 G N -0.402 108.405 108.800 0.012 0.000 2.258 379 G HA2 -0.370 3.592 3.960 0.002 0.000 0.233 379 G HA3 -0.370 3.592 3.960 0.002 0.000 0.233 379 G C 1.409 176.314 174.900 0.009 0.000 1.006 379 G CA 0.402 45.508 45.100 0.010 0.000 0.620 379 G HN 0.354 nan 8.290 nan 0.000 0.511 380 R N 0.003 120.508 120.500 0.009 0.000 2.062 380 R HA 0.295 4.637 4.340 0.002 0.000 0.229 380 R C 1.428 177.732 176.300 0.006 0.000 1.128 380 R CA 0.599 56.703 56.100 0.007 0.000 0.960 380 R CB -0.236 30.068 30.300 0.007 0.000 0.855 380 R HN 0.420 nan 8.270 nan 0.000 0.432 381 L N 0.694 121.920 121.223 0.005 0.000 2.483 381 L HA 0.047 4.388 4.340 0.002 0.000 0.275 381 L C 0.412 177.288 176.870 0.010 0.000 1.220 381 L CA 0.257 55.100 54.840 0.005 0.000 0.833 381 L CB 0.831 42.890 42.059 0.001 0.000 1.102 381 L HN 0.067 nan 8.230 nan 0.000 0.490 382 S N -0.166 115.543 115.700 0.014 0.000 2.556 382 S HA 0.380 4.851 4.470 0.002 0.000 0.271 382 S C -0.672 173.945 174.600 0.029 0.000 1.135 382 S CA -0.745 57.466 58.200 0.019 0.000 0.858 382 S CB 1.652 64.862 63.200 0.018 0.000 1.114 382 S HN 0.701 nan 8.310 nan 0.000 0.468 383 S N 3.507 119.224 115.700 0.027 0.000 2.573 383 S HA 0.177 4.648 4.470 0.002 0.000 0.297 383 S C 0.560 175.187 174.600 0.045 0.000 1.280 383 S CA 0.451 58.671 58.200 0.034 0.000 1.061 383 S CB -0.199 63.013 63.200 0.020 0.000 0.812 383 S HN 0.907 nan 8.310 nan 0.000 0.500 384 N N -0.486 118.258 118.700 0.073 0.000 2.984 384 N HA -0.138 4.604 4.740 0.002 0.000 0.227 384 N C -1.265 174.350 175.510 0.175 0.000 0.903 384 N CA 1.272 54.384 53.050 0.104 0.000 0.995 384 N CB -1.530 36.982 38.487 0.041 0.000 1.065 384 N HN 0.765 nan 8.380 nan 0.000 0.585 385 D N 1.273 121.746 120.400 0.122 0.000 2.424 385 D HA 0.075 4.716 4.640 0.002 0.000 0.244 385 D C 0.855 177.208 176.300 0.088 0.000 1.134 385 D CA 0.310 54.362 54.000 0.086 0.000 0.881 385 D CB 0.671 41.490 40.800 0.032 0.000 1.191 385 D HN 0.137 nan 8.370 nan 0.000 0.445 386 R N 1.881 122.374 120.500 -0.013 0.000 2.265 386 R HA 0.342 4.684 4.340 0.002 0.000 0.319 386 R C -1.105 175.044 176.300 -0.251 0.000 1.006 386 R CA -0.668 55.242 56.100 -0.316 0.000 0.880 386 R CB 0.694 30.782 30.300 -0.352 0.000 1.077 386 R HN 0.144 nan 8.270 nan 0.000 0.454 387 V N 7.690 127.429 119.914 -0.292 0.000 2.372 387 V HA 0.060 4.182 4.120 0.002 0.000 0.261 387 V C 1.290 177.263 176.094 -0.202 0.000 1.055 387 V CA -0.031 62.157 62.300 -0.187 0.000 0.930 387 V CB 0.995 32.732 31.823 -0.143 0.000 1.031 387 V HN 0.870 nan 8.190 nan 0.000 0.479 388 L N 3.776 124.906 121.223 -0.154 0.000 2.209 388 L HA 0.401 4.742 4.340 0.002 0.000 0.207 388 L C 0.990 177.802 176.870 -0.097 0.000 1.094 388 L CA 1.019 55.772 54.840 -0.144 0.000 0.790 388 L CB 0.019 42.010 42.059 -0.113 0.000 0.932 388 L HN 0.766 nan 8.230 nan 0.000 0.447 389 A N -0.239 122.541 122.820 -0.067 0.000 2.605 389 A HA 0.700 5.021 4.320 0.002 0.000 0.294 389 A C -1.435 176.139 177.584 -0.016 0.000 1.062 389 A CA -0.421 51.600 52.037 -0.026 0.000 0.682 389 A CB 1.262 20.252 19.000 -0.016 0.000 1.278 389 A HN -0.007 nan 8.150 nan 0.000 0.410 390 I N 1.711 122.293 120.570 0.021 0.000 2.478 390 I HA 0.332 4.503 4.170 0.002 0.000 0.287 390 I C -0.246 175.928 176.117 0.094 0.000 1.042 390 I CA -0.639 60.671 61.300 0.017 0.000 1.067 390 I CB 1.861 39.847 38.000 -0.024 0.000 1.233 390 I HN 0.703 nan 8.210 nan 0.000 0.431 391 N N 4.756 123.497 118.700 0.069 0.000 2.735 391 N HA -0.199 4.543 4.740 0.002 0.000 0.248 391 N C 0.917 176.512 175.510 0.142 0.000 1.083 391 N CA 1.459 54.579 53.050 0.115 0.000 0.703 391 N CB -0.962 37.610 38.487 0.140 0.000 1.005 391 N HN 1.177 nan 8.380 nan 0.000 0.550 392 G N -1.526 107.304 108.800 0.051 0.000 2.179 392 G HA2 -0.339 3.623 3.960 0.002 0.000 0.260 392 G HA3 -0.339 3.623 3.960 0.002 0.000 0.260 392 G C -0.148 174.695 174.900 -0.094 0.000 0.977 392 G CA 0.564 45.640 45.100 -0.040 0.000 0.641 392 G HN 0.724 nan 8.290 nan 0.000 0.533 393 H N 1.171 120.227 119.070 -0.023 0.000 2.668 393 H HA 0.342 4.899 4.556 0.003 0.000 0.303 393 H C -0.152 175.160 175.328 -0.026 0.000 1.074 393 H CA -0.182 55.854 56.048 -0.020 0.000 1.406 393 H CB 1.242 30.992 29.762 -0.020 0.000 1.442 393 H HN 0.292 nan 8.280 nan 0.000 0.482 394 D N 3.499 123.935 120.400 0.060 0.000 2.425 394 D HA -0.004 4.637 4.640 0.002 0.000 0.247 394 D C 0.339 176.653 176.300 0.023 0.000 1.147 394 D CA 0.113 54.128 54.000 0.025 0.000 0.879 394 D CB 0.710 41.525 40.800 0.025 0.000 1.179 394 D HN 0.488 nan 8.370 nan 0.000 0.456 395 L N 3.634 124.841 121.223 -0.027 0.000 3.184 395 L HA 0.181 4.523 4.340 0.002 0.000 0.283 395 L C 2.001 178.789 176.870 -0.137 0.000 1.218 395 L CA -0.308 54.498 54.840 -0.058 0.000 1.028 395 L CB 0.138 42.155 42.059 -0.071 0.000 1.400 395 L HN 0.433 nan 8.230 nan 0.000 0.591 396 K N 0.716 121.006 120.400 -0.183 0.000 2.074 396 K HA -0.176 4.146 4.320 0.002 0.000 0.209 396 K C 0.554 176.793 176.600 -0.600 0.000 1.048 396 K CA 1.920 57.957 56.287 -0.418 0.000 0.926 396 K CB 0.036 32.248 32.500 -0.479 0.000 0.713 396 K HN 0.255 nan 8.250 nan 0.000 0.444 397 Y N -0.174 120.109 120.300 -0.029 0.000 2.720 397 Y HA 0.321 4.873 4.550 0.003 0.000 0.277 397 Y C 0.768 176.662 175.900 -0.011 0.000 1.144 397 Y CA -0.469 57.623 58.100 -0.013 0.000 1.221 397 Y CB 0.700 39.159 38.460 -0.002 0.000 1.163 397 Y HN 0.056 nan 8.280 nan 0.000 0.537 398 G N 0.232 109.053 108.800 0.035 0.000 2.510 398 G HA2 0.502 4.463 3.960 0.002 0.000 0.280 398 G HA3 0.502 4.463 3.960 0.002 0.000 0.280 398 G C -0.184 174.727 174.900 0.019 0.000 1.386 398 G CA -0.224 44.892 45.100 0.027 0.000 1.047 398 G HN 0.141 nan 8.290 nan 0.000 0.527 399 T N -3.165 111.395 114.554 0.011 0.000 2.906 399 T HA 0.548 4.899 4.350 0.002 0.000 0.295 399 T C -2.206 172.495 174.700 0.001 0.000 1.075 399 T CA -1.476 60.633 62.100 0.015 0.000 1.005 399 T CB 2.307 71.188 68.868 0.021 0.000 1.136 399 T HN 0.120 nan 8.240 nan 0.000 0.498 400 P HA -0.083 nan 4.420 nan 0.000 0.216 400 P C 1.151 178.449 177.300 -0.004 0.000 1.150 400 P CA 1.132 64.234 63.100 0.003 0.000 0.843 400 P CB 0.104 31.813 31.700 0.016 0.000 0.787 401 E N -0.857 119.343 120.200 0.000 0.000 2.077 401 E HA -0.160 4.192 4.350 0.002 0.000 0.193 401 E C 1.841 178.433 176.600 -0.013 0.000 0.989 401 E CA 0.800 57.197 56.400 -0.004 0.000 0.800 401 E CB -1.258 28.443 29.700 0.001 0.000 0.746 401 E HN 0.112 nan 8.360 nan 0.000 0.452 402 L N 0.426 121.643 121.223 -0.011 0.000 2.046 402 L HA -0.058 4.283 4.340 0.002 0.000 0.208 402 L C 2.034 178.881 176.870 -0.038 0.000 1.077 402 L CA 2.046 56.875 54.840 -0.019 0.000 0.747 402 L CB -0.930 41.126 42.059 -0.005 0.000 0.896 402 L HN 0.115 nan 8.230 nan 0.000 0.432 403 A N -0.380 122.418 122.820 -0.036 0.000 1.908 403 A HA -0.165 4.156 4.320 0.002 0.000 0.218 403 A C 2.472 180.025 177.584 -0.052 0.000 1.181 403 A CA 2.039 54.047 52.037 -0.049 0.000 0.627 403 A CB -1.242 17.733 19.000 -0.043 0.000 0.818 403 A HN 0.586 nan 8.150 nan 0.000 0.445 404 A N -0.844 121.954 122.820 -0.037 0.000 1.908 404 A HA -0.240 4.081 4.320 0.002 0.000 0.218 404 A C 2.139 179.696 177.584 -0.044 0.000 1.181 404 A CA 1.761 53.778 52.037 -0.035 0.000 0.627 404 A CB -0.610 18.377 19.000 -0.022 0.000 0.818 404 A HN 0.669 nan 8.150 nan 0.000 0.445 405 Q N -0.649 119.122 119.800 -0.048 0.000 2.050 405 Q HA -0.132 4.209 4.340 0.002 0.000 0.202 405 Q C 2.074 178.021 176.000 -0.089 0.000 0.980 405 Q CA 1.641 57.410 55.803 -0.056 0.000 0.840 405 Q CB -0.334 28.375 28.738 -0.048 0.000 0.898 405 Q HN 0.758 nan 8.270 nan 0.000 0.424 406 I N 0.297 120.792 120.570 -0.124 0.000 2.179 406 I HA -0.290 3.881 4.170 0.002 0.000 0.242 406 I C 2.151 178.182 176.117 -0.143 0.000 1.088 406 I CA 1.155 62.333 61.300 -0.202 0.000 1.357 406 I CB -0.206 37.636 38.000 -0.263 0.000 1.051 406 I HN 0.182 nan 8.210 nan 0.000 0.409 407 I N 0.134 120.645 120.570 -0.097 0.000 2.252 407 I HA -0.291 3.881 4.170 0.002 0.000 0.245 407 I C 2.554 178.637 176.117 -0.057 0.000 1.102 407 I CA 1.410 62.668 61.300 -0.071 0.000 1.385 407 I CB -0.348 37.620 38.000 -0.054 0.000 1.064 407 I HN 0.274 nan 8.210 nan 0.000 0.414 408 Q N 0.383 120.152 119.800 -0.051 0.000 2.167 408 Q HA -0.119 4.223 4.340 0.002 0.000 0.202 408 Q C 2.182 178.159 176.000 -0.038 0.000 0.970 408 Q CA 1.540 57.321 55.803 -0.038 0.000 0.855 408 Q CB -0.180 28.540 28.738 -0.031 0.000 0.911 408 Q HN 0.567 nan 8.270 nan 0.000 0.438 409 A N 0.314 123.103 122.820 -0.052 0.000 2.251 409 A HA 0.067 4.389 4.320 0.002 0.000 0.209 409 A C 1.047 178.604 177.584 -0.044 0.000 1.187 409 A CA -0.098 51.911 52.037 -0.046 0.000 0.823 409 A CB 0.152 19.118 19.000 -0.056 0.000 0.846 409 A HN 0.180 nan 8.150 nan 0.000 0.486 410 S N -0.372 115.297 115.700 -0.052 0.000 2.579 410 S HA 0.434 4.906 4.470 0.002 0.000 0.275 410 S C 1.014 175.601 174.600 -0.022 0.000 1.345 410 S CA 0.002 58.176 58.200 -0.043 0.000 1.031 410 S CB 0.499 63.668 63.200 -0.053 0.000 0.892 410 S HN 0.608 nan 8.310 nan 0.000 0.529 411 G N 1.636 110.429 108.800 -0.011 0.000 2.525 411 G HA2 0.232 4.194 3.960 0.002 0.000 0.276 411 G HA3 0.232 4.194 3.960 0.002 0.000 0.276 411 G C 0.641 175.539 174.900 -0.003 0.000 1.388 411 G CA 0.271 45.371 45.100 -0.000 0.000 1.050 411 G HN 0.886 nan 8.290 nan 0.000 0.520 412 E N -0.828 119.382 120.200 0.017 0.000 2.153 412 E HA -0.125 4.227 4.350 0.002 0.000 0.194 412 E C 1.513 178.111 176.600 -0.003 0.000 0.988 412 E CA 0.739 57.159 56.400 0.033 0.000 0.811 412 E CB 0.007 29.753 29.700 0.076 0.000 0.746 412 E HN 0.379 nan 8.360 nan 0.000 0.466 413 R N 0.851 121.329 120.500 -0.036 0.000 2.254 413 R HA 0.372 4.713 4.340 0.002 0.000 0.318 413 R C -1.360 174.841 176.300 -0.166 0.000 1.031 413 R CA -0.442 55.533 56.100 -0.209 0.000 0.905 413 R CB 1.014 31.241 30.300 -0.121 0.000 1.050 413 R HN 0.055 nan 8.270 nan 0.000 0.456 414 V N 5.031 124.810 119.914 -0.224 0.000 2.349 414 V HA 0.200 4.321 4.120 0.002 0.000 0.284 414 V C -0.535 175.479 176.094 -0.133 0.000 1.014 414 V CA -0.933 61.288 62.300 -0.133 0.000 0.826 414 V CB 1.167 32.929 31.823 -0.101 0.000 1.009 414 V HN 0.737 nan 8.190 nan 0.000 0.431 415 N N 4.476 123.125 118.700 -0.086 0.000 2.422 415 N HA 0.625 5.367 4.740 0.002 0.000 0.266 415 N C -1.145 174.341 175.510 -0.041 0.000 1.007 415 N CA -0.301 52.712 53.050 -0.062 0.000 0.941 415 N CB 1.128 39.591 38.487 -0.039 0.000 1.115 415 N HN 0.535 nan 8.380 nan 0.000 0.492 416 L N 2.387 123.585 121.223 -0.041 0.000 2.296 416 L HA 0.448 4.790 4.340 0.002 0.000 0.286 416 L C 0.098 176.948 176.870 -0.033 0.000 1.023 416 L CA -0.544 54.274 54.840 -0.037 0.000 0.812 416 L CB 1.844 43.879 42.059 -0.040 0.000 1.223 416 L HN 0.453 nan 8.230 nan 0.000 0.421 417 T N 4.300 118.832 114.554 -0.036 0.000 2.744 417 T HA 0.598 4.950 4.350 0.002 0.000 0.291 417 T C -0.110 174.560 174.700 -0.051 0.000 0.957 417 T CA -0.233 61.845 62.100 -0.037 0.000 1.002 417 T CB 0.581 69.428 68.868 -0.035 0.000 0.919 417 T HN 0.151 nan 8.240 nan 0.000 0.468 418 I N 2.504 123.048 120.570 -0.044 0.000 2.530 418 I HA 0.635 4.806 4.170 0.002 0.000 0.297 418 I C 0.162 176.254 176.117 -0.041 0.000 1.011 418 I CA -1.344 59.927 61.300 -0.049 0.000 1.107 418 I CB 1.560 39.542 38.000 -0.030 0.000 1.285 418 I HN 0.641 nan 8.210 nan 0.000 0.436 419 A N 6.124 128.915 122.820 -0.048 0.000 2.288 419 A HA 0.660 4.981 4.320 0.002 0.000 0.320 419 A C -0.031 177.555 177.584 0.004 0.000 1.217 419 A CA -0.680 51.342 52.037 -0.025 0.000 0.840 419 A CB 0.683 19.663 19.000 -0.035 0.000 1.179 419 A HN 0.731 nan 8.150 nan 0.000 0.504 420 R N 3.871 124.378 120.500 0.013 0.000 2.287 420 R HA 0.461 4.802 4.340 0.002 0.000 0.316 420 R C -2.924 173.393 176.300 0.029 0.000 1.050 420 R CA -1.571 54.545 56.100 0.026 0.000 0.983 420 R CB 0.900 31.211 30.300 0.017 0.000 1.140 420 R HN 0.411 nan 8.270 nan 0.000 0.528 421 P HA 0.338 nan 4.420 nan 0.000 0.276 421 P C -0.380 176.934 177.300 0.025 0.000 1.244 421 P CA 0.221 63.342 63.100 0.036 0.000 0.801 421 P CB 1.270 33.001 31.700 0.051 0.000 1.006 422 G N 0.601 109.412 108.800 0.018 0.000 2.796 422 G HA2 -0.159 3.803 3.960 0.002 0.000 0.571 422 G HA3 -0.159 3.803 3.960 0.002 0.000 0.571 422 G C -1.118 173.788 174.900 0.010 0.000 1.370 422 G CA -0.822 44.285 45.100 0.012 0.000 0.856 422 G HN 0.547 nan 8.290 nan 0.000 0.538 423 K N 1.088 121.492 120.400 0.007 0.000 2.174 423 K HA 0.423 4.745 4.320 0.002 0.000 0.275 423 K C -1.080 175.523 176.600 0.005 0.000 1.015 423 K CA -1.046 55.244 56.287 0.006 0.000 0.933 423 K CB 1.523 34.025 32.500 0.004 0.000 1.025 423 K HN 0.364 nan 8.250 nan 0.000 0.463 424 P HA -0.074 nan 4.420 nan 0.000 0.231 424 P C -0.528 176.774 177.300 0.003 0.000 1.168 424 P CA 0.933 64.036 63.100 0.005 0.000 0.779 424 P CB 0.459 32.163 31.700 0.005 0.000 0.844 425 E N 0.072 120.274 120.200 0.003 0.000 2.290 425 E HA 0.543 4.895 4.350 0.002 0.000 0.274 425 E C -1.466 175.134 176.600 0.001 0.000 0.889 425 E CA -0.685 55.716 56.400 0.002 0.000 0.760 425 E CB 1.696 31.398 29.700 0.002 0.000 1.206 425 E HN -0.110 nan 8.360 nan 0.000 0.419 426 I N 3.389 123.959 120.570 0.001 0.000 2.534 426 I HA 0.252 4.424 4.170 0.002 0.000 0.288 426 I C -0.694 175.423 176.117 -0.000 0.000 1.077 426 I CA -0.737 60.563 61.300 0.000 0.000 1.051 426 I CB 2.150 40.150 38.000 -0.000 0.000 1.234 426 I HN 0.481 nan 8.210 nan 0.000 0.425 427 E N 6.920 127.120 120.200 -0.000 0.000 2.200 427 E HA 0.580 4.931 4.350 0.002 0.000 0.283 427 E C -1.150 175.450 176.600 -0.001 0.000 1.015 427 E CA -0.646 55.754 56.400 -0.000 0.000 0.819 427 E CB 1.617 31.317 29.700 0.000 0.000 1.081 427 E HN 0.333 nan 8.360 nan 0.000 0.397 428 L N 0.000 121.222 121.223 -0.001 0.000 2.949 428 L HA 0.000 4.341 4.340 0.002 0.000 0.249 428 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 428 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 428 L HN 0.000 nan 8.230 nan 0.000 0.502