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 1t4o_1_B DATA FIRST_RESID 361 DATA SEQUENCE MKTDKLDMNA KRQLYSLIGY ASLRLHYVTV KKPTAVDPNS IVECRVGDGT DATA SEQUENCE VLGTGVGRNI KIAGIRAAEN ALRDKKMLDF YAKQRAAI 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 361 M HA 0.000 nan 4.480 nan 0.000 0.227 361 M C 0.000 176.299 176.300 -0.001 0.000 1.140 361 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 361 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 362 K N 2.281 122.681 120.400 -0.001 0.000 2.512 362 K HA 0.540 4.861 4.320 0.001 0.000 0.263 362 K C -0.835 175.764 176.600 -0.001 0.000 0.966 362 K CA -0.113 56.173 56.287 -0.001 0.000 0.851 362 K CB 1.794 34.293 32.500 -0.001 0.000 1.395 362 K HN 0.381 nan 8.250 nan 0.000 0.440 363 T N -1.127 113.426 114.554 -0.001 0.000 2.933 363 T HA 0.015 4.366 4.350 0.001 0.000 0.306 363 T C -0.186 174.513 174.700 -0.002 0.000 1.045 363 T CA 0.060 62.160 62.100 -0.001 0.000 1.143 363 T CB 0.134 69.002 68.868 -0.000 0.000 1.003 363 T HN 0.594 nan 8.240 nan 0.000 0.540 364 D N 1.168 121.567 120.400 -0.002 0.000 2.607 364 D HA 0.286 4.927 4.640 0.001 0.000 0.318 364 D C -0.134 176.164 176.300 -0.004 0.000 1.212 364 D CA -0.603 53.395 54.000 -0.003 0.000 0.861 364 D CB 0.388 41.185 40.800 -0.004 0.000 1.064 364 D HN 0.476 nan 8.370 nan 0.000 0.500 365 K N 0.944 121.342 120.400 -0.002 0.000 2.380 365 K HA 0.568 4.889 4.320 0.001 0.000 0.267 365 K C -0.974 175.625 176.600 -0.002 0.000 0.990 365 K CA -0.218 56.068 56.287 -0.002 0.000 0.946 365 K CB 0.449 32.949 32.500 0.000 0.000 0.937 365 K HN 0.329 nan 8.250 nan 0.000 0.491 366 L N 1.983 123.204 121.223 -0.003 0.000 2.781 366 L HA 0.212 4.552 4.340 0.001 0.000 0.256 366 L C -2.109 174.759 176.870 -0.005 0.000 0.930 366 L CA -0.418 54.419 54.840 -0.005 0.000 0.967 366 L CB 1.941 43.994 42.059 -0.010 0.000 1.551 366 L HN 0.697 nan 8.230 nan 0.000 0.445 367 D N 5.001 125.399 120.400 -0.003 0.000 2.428 367 D HA 0.278 4.919 4.640 0.001 0.000 0.221 367 D C 0.981 177.276 176.300 -0.008 0.000 1.123 367 D CA -0.345 53.654 54.000 -0.001 0.000 0.869 367 D CB 0.923 41.726 40.800 0.005 0.000 1.032 367 D HN 0.505 nan 8.370 nan 0.000 0.506 368 M N 2.211 121.805 119.600 -0.010 0.000 2.460 368 M HA -0.070 4.411 4.480 0.001 0.000 0.263 368 M C 1.032 177.323 176.300 -0.015 0.000 1.071 368 M CA 0.607 55.897 55.300 -0.018 0.000 1.096 368 M CB -0.462 32.128 32.600 -0.017 0.000 1.408 368 M HN 0.399 nan 8.290 nan 0.000 0.463 369 N N 0.225 118.923 118.700 -0.003 0.000 2.314 369 N HA 0.149 4.890 4.740 0.001 0.000 0.200 369 N C 1.387 176.907 175.510 0.017 0.000 1.135 369 N CA 0.240 53.294 53.050 0.006 0.000 0.835 369 N CB 0.465 38.960 38.487 0.013 0.000 0.989 369 N HN 0.253 nan 8.380 nan 0.000 0.478 370 A N 1.576 124.402 122.820 0.011 0.000 1.858 370 A HA -0.147 4.173 4.320 0.001 0.000 0.216 370 A C 2.183 179.800 177.584 0.055 0.000 1.190 370 A CA 1.181 53.236 52.037 0.029 0.000 0.617 370 A CB -0.213 18.799 19.000 0.022 0.000 0.827 370 A HN 0.172 nan 8.150 nan 0.000 0.443 371 K N -0.483 119.938 120.400 0.035 0.000 2.001 371 K HA -0.224 4.096 4.320 0.001 0.000 0.214 371 K C 2.260 178.941 176.600 0.136 0.000 1.050 371 K CA 2.039 58.377 56.287 0.086 0.000 0.934 371 K CB -0.275 32.200 32.500 -0.041 0.000 0.718 371 K HN 0.423 nan 8.250 nan 0.000 0.443 372 R N 0.599 121.151 120.500 0.087 0.000 2.105 372 R HA -0.174 4.167 4.340 0.001 0.000 0.239 372 R C 2.439 178.809 176.300 0.117 0.000 1.135 372 R CA 1.366 57.530 56.100 0.106 0.000 0.967 372 R CB -0.269 30.064 30.300 0.055 0.000 0.861 372 R HN 0.135 nan 8.270 nan 0.000 0.442 373 Q N 0.670 120.520 119.800 0.084 0.000 2.119 373 Q HA -0.078 4.263 4.340 0.001 0.000 0.201 373 Q C 1.813 177.860 176.000 0.079 0.000 0.972 373 Q CA 1.223 57.069 55.803 0.072 0.000 0.847 373 Q CB -0.191 28.578 28.738 0.052 0.000 0.903 373 Q HN 0.228 nan 8.270 nan 0.000 0.433 374 L N -0.738 120.542 121.223 0.095 0.000 1.988 374 L HA -0.135 4.206 4.340 0.001 0.000 0.207 374 L C 1.979 178.885 176.870 0.061 0.000 1.071 374 L CA 1.904 56.791 54.840 0.078 0.000 0.744 374 L CB -1.136 40.987 42.059 0.106 0.000 0.893 374 L HN 0.342 nan 8.230 nan 0.000 0.433 375 Y N -0.045 120.281 120.300 0.044 0.000 2.241 375 Y HA -0.301 4.249 4.550 0.001 0.000 0.286 375 Y C 2.714 178.635 175.900 0.035 0.000 1.166 375 Y CA 1.999 60.118 58.100 0.031 0.000 1.203 375 Y CB -0.195 38.288 38.460 0.039 0.000 0.977 375 Y HN 0.495 nan 8.280 nan 0.000 0.529 376 S N -1.606 114.162 115.700 0.114 0.000 2.528 376 S HA 0.017 4.488 4.470 0.001 0.000 0.219 376 S C 1.680 176.298 174.600 0.030 0.000 0.985 376 S CA 0.340 58.595 58.200 0.092 0.000 0.914 376 S CB -0.349 62.920 63.200 0.115 0.000 0.776 376 S HN 0.493 nan 8.310 nan 0.000 0.526 377 L N 0.581 121.810 121.223 0.009 0.000 2.354 377 L HA 0.414 4.755 4.340 0.001 0.000 0.212 377 L C 1.930 178.802 176.870 0.002 0.000 1.091 377 L CA 0.822 55.671 54.840 0.014 0.000 0.828 377 L CB 0.099 42.176 42.059 0.030 0.000 0.973 377 L HN 0.526 nan 8.230 nan 0.000 0.461 378 I N -5.224 115.305 120.570 -0.069 0.000 4.779 378 I HA 0.354 4.525 4.170 0.001 0.000 0.339 378 I C 1.015 177.021 176.117 -0.186 0.000 1.293 378 I CA -0.337 60.936 61.300 -0.045 0.000 1.324 378 I CB -0.029 37.947 38.000 -0.040 0.000 1.424 378 I HN -0.089 nan 8.210 nan 0.000 0.489 379 G N 2.070 110.545 108.800 -0.541 0.000 2.398 379 G HA2 0.376 4.337 3.960 0.001 0.000 0.246 379 G HA3 0.376 4.337 3.960 0.001 0.000 0.246 379 G C -0.944 173.781 174.900 -0.290 0.000 1.289 379 G CA 0.147 44.619 45.100 -1.047 0.000 0.869 379 G HN 0.540 nan 8.290 nan 0.000 0.543 380 Y N -1.561 118.597 120.300 -0.237 0.000 2.615 380 Y HA 0.646 5.197 4.550 0.001 0.000 0.341 380 Y C 1.129 177.069 175.900 0.066 0.000 1.089 380 Y CA -0.849 57.230 58.100 -0.036 0.000 1.049 380 Y CB 0.990 39.433 38.460 -0.028 0.000 1.296 380 Y HN 0.617 nan 8.280 nan 0.000 0.470 381 A N 0.936 123.890 122.820 0.223 0.000 1.971 381 A HA -0.253 4.067 4.320 0.001 0.000 0.222 381 A C 1.902 179.534 177.584 0.080 0.000 1.182 381 A CA 3.043 55.168 52.037 0.146 0.000 0.649 381 A CB -1.390 17.694 19.000 0.139 0.000 0.818 381 A HN 1.051 nan 8.150 nan 0.000 0.458 382 S N -1.794 113.980 115.700 0.123 0.000 2.540 382 S HA 0.190 4.661 4.470 0.001 0.000 0.218 382 S C 1.445 175.977 174.600 -0.113 0.000 0.977 382 S CA 0.489 58.727 58.200 0.064 0.000 0.918 382 S CB -0.143 63.161 63.200 0.174 0.000 0.806 382 S HN 0.311 nan 8.310 nan 0.000 0.496 383 L N 2.170 123.063 121.223 -0.551 0.000 2.079 383 L HA 0.156 4.496 4.340 0.001 0.000 0.210 383 L C 1.443 178.166 176.870 -0.244 0.000 1.081 383 L CA 1.577 56.047 54.840 -0.618 0.000 0.752 383 L CB -0.959 40.479 42.059 -1.035 0.000 0.896 383 L HN 0.496 nan 8.230 nan 0.000 0.433 384 R N -1.101 119.308 120.500 -0.151 0.000 3.333 384 R HA -0.210 4.130 4.340 0.001 0.000 0.256 384 R C -0.316 176.004 176.300 0.034 0.000 1.010 384 R CA 0.400 56.461 56.100 -0.065 0.000 0.680 384 R CB -1.786 28.462 30.300 -0.087 0.000 1.102 384 R HN 0.283 nan 8.270 nan 0.000 0.440 385 L N 2.498 123.713 121.223 -0.014 0.000 2.559 385 L HA 0.078 4.418 4.340 0.001 0.000 0.274 385 L C 0.413 177.320 176.870 0.063 0.000 1.205 385 L CA 1.013 55.834 54.840 -0.033 0.000 0.907 385 L CB 0.360 42.397 42.059 -0.036 0.000 1.153 385 L HN 0.330 nan 8.230 nan 0.000 0.490 386 H N 2.847 121.732 119.070 -0.308 0.000 3.014 386 H HA 0.349 4.905 4.556 0.000 0.000 0.337 386 H C -1.887 173.130 175.328 -0.518 0.000 1.320 386 H CA -0.935 54.958 56.048 -0.259 0.000 1.128 386 H CB 0.446 30.153 29.762 -0.093 0.000 1.862 386 H HN 0.469 nan 8.280 nan 0.000 0.536 387 Y N 0.782 121.068 120.300 -0.023 0.000 2.331 387 Y HA 0.445 4.995 4.550 0.001 0.000 0.334 387 Y C 0.171 176.051 175.900 -0.032 0.000 0.960 387 Y CA -0.865 57.193 58.100 -0.070 0.000 1.130 387 Y CB 2.309 40.756 38.460 -0.021 0.000 1.164 387 Y HN 0.638 nan 8.280 nan 0.000 0.458 388 V N 1.303 121.229 119.914 0.020 0.000 2.680 388 V HA 0.594 4.715 4.120 0.001 0.000 0.309 388 V C -0.316 175.806 176.094 0.047 0.000 1.052 388 V CA -0.490 61.842 62.300 0.053 0.000 0.908 388 V CB 1.968 33.816 31.823 0.043 0.000 1.001 388 V HN 0.742 nan 8.190 nan 0.000 0.431 389 T N 5.217 119.801 114.554 0.050 0.000 2.738 389 T HA 0.228 4.579 4.350 0.001 0.000 0.293 389 T C 0.998 175.712 174.700 0.023 0.000 0.913 389 T CA 0.535 62.657 62.100 0.035 0.000 1.103 389 T CB 0.746 69.633 68.868 0.031 0.000 0.880 389 T HN 1.302 nan 8.240 nan 0.000 0.526 390 V N 1.331 121.255 119.914 0.017 0.000 3.633 390 V HA 0.482 4.602 4.120 0.001 0.000 0.283 390 V C 0.560 176.660 176.094 0.010 0.000 1.305 390 V CA 0.307 62.614 62.300 0.011 0.000 1.153 390 V CB -0.628 31.198 31.823 0.005 0.000 0.950 390 V HN 0.704 nan 8.190 nan 0.000 0.432 391 K N 1.301 121.708 120.400 0.012 0.000 2.604 391 K HA 0.298 4.619 4.320 0.001 0.000 0.313 391 K C -0.760 175.845 176.600 0.009 0.000 1.206 391 K CA -0.351 55.942 56.287 0.009 0.000 1.059 391 K CB 1.588 34.092 32.500 0.007 0.000 1.363 391 K HN 0.370 nan 8.250 nan 0.000 0.494 392 K N 2.337 122.742 120.400 0.008 0.000 2.230 392 K HA 0.080 4.400 4.320 0.001 0.000 0.253 392 K C -1.802 174.801 176.600 0.005 0.000 1.008 392 K CA -1.508 54.784 56.287 0.007 0.000 0.910 392 K CB 0.389 32.893 32.500 0.007 0.000 0.994 392 K HN 0.162 nan 8.250 nan 0.000 0.495 393 P HA -0.227 nan 4.420 nan 0.000 0.214 393 P C -0.151 177.150 177.300 0.002 0.000 1.163 393 P CA 1.777 64.878 63.100 0.002 0.000 0.889 393 P CB -0.144 31.556 31.700 0.001 0.000 0.790 394 T N -4.299 110.256 114.554 0.002 0.000 0.541 394 T HA -0.244 4.107 4.350 0.001 0.000 0.774 394 T C 0.625 175.326 174.700 0.001 0.000 0.992 394 T CA 0.051 62.152 62.100 0.002 0.000 4.077 394 T CB -1.584 67.286 68.868 0.002 0.000 2.303 394 T HN 0.242 nan 8.240 nan 0.000 0.398 395 A N -0.236 122.584 122.820 0.001 0.000 2.465 395 A HA 0.697 5.018 4.320 0.001 0.000 0.255 395 A C 1.607 179.191 177.584 0.000 0.000 1.274 395 A CA 0.977 53.015 52.037 0.000 0.000 0.920 395 A CB 0.225 19.225 19.000 0.000 0.000 1.033 395 A HN 1.879 nan 8.150 nan 0.000 0.516 396 V N -1.184 118.730 119.914 0.001 0.000 3.221 396 V HA 0.163 4.283 4.120 0.001 0.000 0.254 396 V C -0.981 175.113 176.094 0.001 0.000 1.586 396 V CA 0.299 62.599 62.300 0.001 0.000 1.074 396 V CB 0.311 32.134 31.823 0.001 0.000 0.912 396 V HN 0.424 nan 8.190 nan 0.000 0.426 397 D N 2.848 123.249 120.400 0.001 0.000 2.181 397 D HA 0.393 5.033 4.640 0.001 0.000 0.248 397 D C -2.163 174.138 176.300 0.001 0.000 1.020 397 D CA -1.262 52.739 54.000 0.001 0.000 0.891 397 D CB 1.857 42.658 40.800 0.002 0.000 1.187 397 D HN 0.198 nan 8.370 nan 0.000 0.443 398 P HA 0.073 nan 4.420 nan 0.000 0.259 398 P C 0.022 177.322 177.300 -0.000 0.000 1.233 398 P CA 0.133 63.233 63.100 -0.000 0.000 0.827 398 P CB 0.708 32.407 31.700 -0.001 0.000 1.154 399 N N -0.353 118.348 118.700 0.000 0.000 2.463 399 N HA 0.404 5.145 4.740 0.001 0.000 0.270 399 N C -0.510 175.001 175.510 0.002 0.000 1.205 399 N CA 0.017 53.067 53.050 0.001 0.000 0.974 399 N CB 0.593 39.081 38.487 0.001 0.000 1.197 399 N HN -0.238 nan 8.380 nan 0.000 0.504 400 S N -0.152 115.549 115.700 0.002 0.000 2.548 400 S HA 0.654 5.125 4.470 0.001 0.000 0.276 400 S C -1.229 173.375 174.600 0.007 0.000 1.129 400 S CA -0.594 57.608 58.200 0.004 0.000 0.931 400 S CB 0.406 63.608 63.200 0.002 0.000 1.068 400 S HN 0.346 nan 8.310 nan 0.000 0.480 401 I N 3.081 123.657 120.570 0.010 0.000 2.465 401 I HA 0.614 4.785 4.170 0.001 0.000 0.291 401 I C -0.974 175.155 176.117 0.020 0.000 1.014 401 I CA -0.977 60.331 61.300 0.013 0.000 1.093 401 I CB 2.009 40.015 38.000 0.010 0.000 1.267 401 I HN 0.212 nan 8.210 nan 0.000 0.431 402 V N 5.133 125.064 119.914 0.029 0.000 2.531 402 V HA 0.322 4.443 4.120 0.001 0.000 0.301 402 V C -0.328 175.797 176.094 0.052 0.000 1.034 402 V CA -0.594 61.737 62.300 0.052 0.000 0.865 402 V CB 2.095 33.962 31.823 0.075 0.000 0.995 402 V HN 0.703 nan 8.190 nan 0.000 0.424 403 E N 2.096 122.310 120.200 0.024 0.000 2.197 403 E HA 0.314 4.665 4.350 0.001 0.000 0.281 403 E C -0.747 175.803 176.600 -0.083 0.000 0.995 403 E CA -0.382 56.002 56.400 -0.026 0.000 0.808 403 E CB 1.610 31.275 29.700 -0.059 0.000 1.093 403 E HN 0.773 nan 8.360 nan 0.000 0.394 404 C N 5.851 125.082 119.300 -0.115 0.000 2.322 404 C HA 0.392 4.853 4.460 0.001 0.000 0.343 404 C C -0.169 174.584 174.990 -0.395 0.000 1.190 404 C CA -0.401 58.406 59.018 -0.352 0.000 1.704 404 C CB -1.327 26.308 27.740 -0.175 0.000 2.293 404 C HN 0.708 nan 8.230 nan 0.000 0.523 405 R N 3.900 124.043 120.500 -0.594 0.000 2.892 405 R HA 0.800 5.141 4.340 0.001 0.000 0.265 405 R C -0.326 175.740 176.300 -0.390 0.000 1.025 405 R CA -0.752 55.059 56.100 -0.482 0.000 0.982 405 R CB 1.711 31.681 30.300 -0.550 0.000 1.185 405 R HN 0.624 nan 8.270 nan 0.000 0.484 406 V N -2.011 117.804 119.914 -0.165 0.000 0.000 406 V HA 1.022 5.143 4.120 0.001 0.000 0.000 406 V C 0.169 176.335 176.094 0.120 0.000 0.000 406 V CA -0.408 61.864 62.300 -0.045 0.000 0.000 406 V CB 1.581 33.323 31.823 -0.135 0.000 0.000 406 V HN 0.940 nan 8.190 nan 0.000 0.000 407 G N 0.006 nan 108.800 nan 0.000 0.000 407 G HA2 0.424 4.385 3.960 0.001 0.000 0.000 407 G HA3 0.424 4.385 3.960 0.001 0.000 0.000 407 G C -0.923 174.014 174.900 0.062 0.000 0.000 407 G CA 0.167 45.296 45.100 0.049 0.000 0.000 407 G HN 1.009 nan 8.290 nan 0.000 0.000 408 D N -1.286 119.157 120.400 0.072 0.000 2.325 408 D HA 0.351 4.992 4.640 0.001 0.000 0.225 408 D C 1.616 177.949 176.300 0.055 0.000 1.096 408 D CA 0.941 54.978 54.000 0.061 0.000 0.844 408 D CB 0.159 40.998 40.800 0.064 0.000 0.925 408 D HN 1.901 nan 8.370 nan 0.000 0.513 409 G N -0.294 108.547 108.800 0.068 0.000 2.234 409 G HA2 -0.274 3.687 3.960 0.001 0.000 0.235 409 G HA3 -0.274 3.687 3.960 0.001 0.000 0.235 409 G C 0.508 175.410 174.900 0.003 0.000 0.997 409 G CA 0.168 45.292 45.100 0.040 0.000 0.623 409 G HN 0.455 nan 8.290 nan 0.000 0.514 410 T N 1.420 115.981 114.554 0.012 0.000 2.934 410 T HA 0.392 4.743 4.350 0.001 0.000 0.306 410 T C 0.587 175.263 174.700 -0.039 0.000 1.042 410 T CA 0.295 62.396 62.100 0.002 0.000 1.145 410 T CB 2.162 71.056 68.868 0.043 0.000 0.982 410 T HN 0.567 nan 8.240 nan 0.000 0.544 411 V N 5.732 125.622 119.914 -0.039 0.000 2.368 411 V HA 0.146 4.267 4.120 0.001 0.000 0.266 411 V C 1.301 177.370 176.094 -0.042 0.000 1.045 411 V CA -0.208 62.055 62.300 -0.061 0.000 0.899 411 V CB 0.591 32.387 31.823 -0.045 0.000 1.006 411 V HN 0.821 nan 8.190 nan 0.000 0.470 412 L N 3.952 125.134 121.223 -0.068 0.000 2.270 412 L HA 0.376 4.717 4.340 0.001 0.000 0.210 412 L C 1.088 177.950 176.870 -0.015 0.000 1.104 412 L CA 0.858 55.677 54.840 -0.035 0.000 0.804 412 L CB -0.155 41.863 42.059 -0.069 0.000 0.937 412 L HN 0.774 nan 8.230 nan 0.000 0.450 413 G N -0.824 107.963 108.800 -0.022 0.000 2.716 413 G HA2 0.463 4.424 3.960 0.001 0.000 0.299 413 G HA3 0.463 4.424 3.960 0.001 0.000 0.299 413 G C -1.255 173.650 174.900 0.009 0.000 1.450 413 G CA -0.305 44.799 45.100 0.007 0.000 0.968 413 G HN -0.233 nan 8.290 nan 0.000 0.566 414 T N 0.372 114.937 114.554 0.018 0.000 2.848 414 T HA 0.774 5.125 4.350 0.001 0.000 0.285 414 T C 0.174 174.890 174.700 0.026 0.000 0.995 414 T CA -0.202 61.909 62.100 0.019 0.000 0.970 414 T CB 1.901 70.774 68.868 0.008 0.000 0.976 414 T HN 1.074 nan 8.240 nan 0.000 0.441 415 G N 1.183 110.002 108.800 0.033 0.000 2.524 415 G HA2 0.647 4.607 3.960 0.001 0.000 0.310 415 G HA3 0.647 4.607 3.960 0.001 0.000 0.310 415 G C -1.165 173.746 174.900 0.017 0.000 1.279 415 G CA -0.622 44.493 45.100 0.025 0.000 0.974 415 G HN 0.701 nan 8.290 nan 0.000 0.484 416 V N 0.524 120.444 119.914 0.010 0.000 2.459 416 V HA 0.938 5.059 4.120 0.001 0.000 0.295 416 V C 0.651 176.747 176.094 0.003 0.000 1.029 416 V CA -0.151 62.153 62.300 0.007 0.000 0.874 416 V CB 1.134 32.960 31.823 0.005 0.000 0.985 416 V HN 1.153 nan 8.190 nan 0.000 0.438 417 G N 2.916 111.716 108.800 0.000 0.000 2.695 417 G HA2 0.486 4.447 3.960 0.001 0.000 0.290 417 G HA3 0.486 4.447 3.960 0.001 0.000 0.290 417 G C 0.114 175.011 174.900 -0.004 0.000 1.410 417 G CA -0.634 44.464 45.100 -0.004 0.000 0.844 417 G HN 0.665 nan 8.290 nan 0.000 0.478 418 R N -0.489 120.007 120.500 -0.006 0.000 2.299 418 R HA 0.082 4.422 4.340 0.001 0.000 0.197 418 R C 0.247 176.543 176.300 -0.007 0.000 0.971 418 R CA 1.069 57.166 56.100 -0.005 0.000 1.030 418 R CB -0.419 29.878 30.300 -0.005 0.000 0.932 418 R HN 0.608 nan 8.270 nan 0.000 0.477 419 N N -1.829 116.865 118.700 -0.010 0.000 3.278 419 N HA 0.188 4.929 4.740 0.001 0.000 0.307 419 N C 0.408 175.910 175.510 -0.013 0.000 1.551 419 N CA -0.795 52.249 53.050 -0.011 0.000 0.794 419 N CB 0.270 38.749 38.487 -0.013 0.000 1.770 419 N HN -0.151 nan 8.380 nan 0.000 0.612 420 I N -0.867 119.694 120.570 -0.014 0.000 2.480 420 I HA 0.030 4.201 4.170 0.001 0.000 0.251 420 I C 2.227 178.324 176.117 -0.034 0.000 1.124 420 I CA 0.707 61.998 61.300 -0.014 0.000 1.444 420 I CB -0.157 37.839 38.000 -0.007 0.000 1.098 420 I HN 0.638 nan 8.210 nan 0.000 0.428 421 K N 1.446 121.820 120.400 -0.043 0.000 2.147 421 K HA -0.128 4.192 4.320 0.001 0.000 0.205 421 K C 1.911 178.467 176.600 -0.073 0.000 1.049 421 K CA 1.491 57.737 56.287 -0.068 0.000 0.936 421 K CB -0.007 32.460 32.500 -0.056 0.000 0.722 421 K HN 0.268 nan 8.250 nan 0.000 0.446 422 I N -0.112 120.429 120.570 -0.048 0.000 2.296 422 I HA -0.102 4.069 4.170 0.001 0.000 0.242 422 I C 2.338 178.434 176.117 -0.035 0.000 1.087 422 I CA 0.752 62.028 61.300 -0.040 0.000 1.393 422 I CB -0.438 37.547 38.000 -0.025 0.000 1.093 422 I HN 0.215 nan 8.210 nan 0.000 0.421 423 A N 1.312 124.118 122.820 -0.023 0.000 1.927 423 A HA -0.248 4.073 4.320 0.001 0.000 0.220 423 A C 2.379 179.958 177.584 -0.010 0.000 1.185 423 A CA 2.366 54.398 52.037 -0.008 0.000 0.639 423 A CB -1.620 17.381 19.000 0.002 0.000 0.820 423 A HN 0.499 nan 8.150 nan 0.000 0.451 424 G N -0.207 108.564 108.800 -0.048 0.000 2.446 424 G HA2 -0.207 3.754 3.960 0.001 0.000 0.217 424 G HA3 -0.207 3.754 3.960 0.001 0.000 0.217 424 G C 1.525 176.310 174.900 -0.191 0.000 1.168 424 G CA 1.201 46.226 45.100 -0.126 0.000 0.771 424 G HN 0.528 nan 8.290 nan 0.000 0.551 425 I N -0.090 120.385 120.570 -0.159 0.000 2.315 425 I HA -0.061 4.110 4.170 0.001 0.000 0.248 425 I C 2.793 178.890 176.117 -0.033 0.000 1.117 425 I CA 0.944 62.175 61.300 -0.116 0.000 1.404 425 I CB -0.160 37.783 38.000 -0.095 0.000 1.071 425 I HN 0.050 nan 8.210 nan 0.000 0.419 426 R N 1.382 121.872 120.500 -0.016 0.000 2.096 426 R HA -0.121 4.220 4.340 0.001 0.000 0.235 426 R C 2.287 178.608 176.300 0.035 0.000 1.127 426 R CA 1.532 57.638 56.100 0.009 0.000 0.968 426 R CB -0.430 29.874 30.300 0.006 0.000 0.861 426 R HN 0.376 nan 8.270 nan 0.000 0.440 427 A N 0.210 123.066 122.820 0.060 0.000 1.883 427 A HA -0.123 4.197 4.320 0.001 0.000 0.217 427 A C 2.361 180.021 177.584 0.127 0.000 1.186 427 A CA 1.847 53.944 52.037 0.101 0.000 0.624 427 A CB -1.139 17.963 19.000 0.170 0.000 0.822 427 A HN 0.474 nan 8.150 nan 0.000 0.444 428 A N -0.594 122.336 122.820 0.184 0.000 1.877 428 A HA -0.215 4.106 4.320 0.001 0.000 0.216 428 A C 2.023 179.661 177.584 0.089 0.000 1.186 428 A CA 1.888 54.029 52.037 0.173 0.000 0.620 428 A CB -0.679 18.432 19.000 0.185 0.000 0.822 428 A HN 0.655 nan 8.150 nan 0.000 0.443 429 E N -0.277 119.958 120.200 0.059 0.000 2.070 429 E HA -0.247 4.104 4.350 0.001 0.000 0.197 429 E C 1.626 178.249 176.600 0.038 0.000 1.004 429 E CA 1.601 58.024 56.400 0.039 0.000 0.805 429 E CB -0.106 29.608 29.700 0.023 0.000 0.744 429 E HN 0.609 nan 8.360 nan 0.000 0.451 430 N N -0.159 118.564 118.700 0.039 0.000 2.333 430 N HA -0.041 4.699 4.740 0.001 0.000 0.178 430 N C 1.535 177.066 175.510 0.035 0.000 1.018 430 N CA 0.936 54.005 53.050 0.032 0.000 0.882 430 N CB -0.223 38.280 38.487 0.027 0.000 0.984 430 N HN 0.163 nan 8.380 nan 0.000 0.434 431 A N 1.209 124.054 122.820 0.042 0.000 1.940 431 A HA -0.099 4.221 4.320 0.001 0.000 0.219 431 A C 2.036 179.646 177.584 0.044 0.000 1.176 431 A CA 0.942 53.002 52.037 0.038 0.000 0.631 431 A CB -0.547 18.473 19.000 0.033 0.000 0.814 431 A HN 0.113 nan 8.150 nan 0.000 0.446 432 L N -0.120 121.131 121.223 0.046 0.000 2.187 432 L HA -0.132 4.208 4.340 0.001 0.000 0.213 432 L C 2.491 179.385 176.870 0.040 0.000 1.100 432 L CA 1.582 56.449 54.840 0.045 0.000 0.765 432 L CB -0.984 41.101 42.059 0.043 0.000 0.904 432 L HN 0.406 nan 8.230 nan 0.000 0.437 433 R N -0.334 120.187 120.500 0.035 0.000 2.070 433 R HA -0.135 4.206 4.340 0.001 0.000 0.233 433 R C 0.589 176.909 176.300 0.033 0.000 1.137 433 R CA 1.099 57.217 56.100 0.030 0.000 0.945 433 R CB -0.577 29.738 30.300 0.025 0.000 0.845 433 R HN 0.312 nan 8.270 nan 0.000 0.430 434 D N 1.542 121.964 120.400 0.037 0.000 2.346 434 D HA -0.045 4.596 4.640 0.001 0.000 0.267 434 D C 0.375 176.707 176.300 0.054 0.000 1.320 434 D CA 0.353 54.377 54.000 0.040 0.000 0.951 434 D CB 0.700 41.524 40.800 0.040 0.000 1.079 434 D HN -0.061 nan 8.370 nan 0.000 0.509 435 K N 3.326 123.754 120.400 0.047 0.000 2.314 435 K HA 0.009 4.330 4.320 0.001 0.000 0.198 435 K C 1.592 178.229 176.600 0.062 0.000 1.045 435 K CA 0.256 56.575 56.287 0.053 0.000 0.988 435 K CB 0.156 32.680 32.500 0.040 0.000 0.783 435 K HN 0.458 nan 8.250 nan 0.000 0.484 436 K N 1.017 121.449 120.400 0.052 0.000 2.103 436 K HA -0.081 4.240 4.320 0.001 0.000 0.207 436 K C 2.112 178.767 176.600 0.092 0.000 1.048 436 K CA 1.110 57.429 56.287 0.054 0.000 0.930 436 K CB -0.133 32.383 32.500 0.027 0.000 0.716 436 K HN 0.062 nan 8.250 nan 0.000 0.444 437 M N 1.286 120.953 119.600 0.112 0.000 2.132 437 M HA -0.127 4.354 4.480 0.001 0.000 0.263 437 M C 1.893 178.365 176.300 0.288 0.000 1.065 437 M CA 1.665 57.087 55.300 0.204 0.000 1.122 437 M CB -0.289 32.439 32.600 0.213 0.000 1.365 437 M HN 0.132 nan 8.290 nan 0.000 0.411 438 L N -0.511 120.830 121.223 0.197 0.000 2.093 438 L HA -0.190 4.151 4.340 0.001 0.000 0.208 438 L C 2.176 179.132 176.870 0.142 0.000 1.085 438 L CA 1.223 56.169 54.840 0.176 0.000 0.755 438 L CB -1.068 41.054 42.059 0.105 0.000 0.904 438 L HN 0.239 nan 8.230 nan 0.000 0.435 439 D N 0.233 120.700 120.400 0.111 0.000 2.084 439 D HA -0.238 4.403 4.640 0.001 0.000 0.194 439 D C 1.978 178.320 176.300 0.070 0.000 0.990 439 D CA 1.119 55.163 54.000 0.074 0.000 0.826 439 D CB -0.092 40.744 40.800 0.060 0.000 0.971 439 D HN 0.153 nan 8.370 nan 0.000 0.453 440 F N 0.329 120.245 119.950 -0.057 0.000 2.043 440 F HA -0.302 4.227 4.527 0.002 0.000 0.297 440 F C 1.945 177.633 175.800 -0.186 0.000 1.118 440 F CA 1.779 59.672 58.000 -0.177 0.000 1.202 440 F CB -0.886 37.907 39.000 -0.344 0.000 0.965 440 F HN 0.087 nan 8.300 nan 0.000 0.482 441 Y N -0.193 120.101 120.300 -0.010 0.000 2.516 441 Y HA 0.076 4.626 4.550 0.000 0.000 0.291 441 Y C 2.417 178.256 175.900 -0.101 0.000 1.131 441 Y CA 0.515 58.568 58.100 -0.079 0.000 1.281 441 Y CB -1.004 37.527 38.460 0.118 0.000 1.013 441 Y HN 0.197 nan 8.280 nan 0.000 0.554 442 A N 0.849 123.688 122.820 0.032 0.000 1.851 442 A HA -0.205 4.116 4.320 0.001 0.000 0.216 442 A C 2.280 179.803 177.584 -0.102 0.000 1.195 442 A CA 1.774 53.803 52.037 -0.014 0.000 0.622 442 A CB -0.377 18.625 19.000 0.003 0.000 0.831 442 A HN 0.176 nan 8.150 nan 0.000 0.444 443 K N -0.451 119.851 120.400 -0.163 0.000 2.026 443 K HA -0.161 4.160 4.320 0.001 0.000 0.208 443 K C 2.200 178.639 176.600 -0.269 0.000 1.048 443 K CA 1.621 57.794 56.287 -0.189 0.000 0.929 443 K CB -0.645 31.750 32.500 -0.174 0.000 0.713 443 K HN 0.669 nan 8.250 nan 0.000 0.439 444 Q N 0.632 120.182 119.800 -0.416 0.000 2.118 444 Q HA -0.200 4.140 4.340 0.001 0.000 0.211 444 Q C 2.302 178.006 176.000 -0.494 0.000 0.998 444 Q CA 1.778 57.296 55.803 -0.475 0.000 0.872 444 Q CB -0.152 28.256 28.738 -0.549 0.000 0.925 444 Q HN 0.224 nan 8.270 nan 0.000 0.414 445 R N -0.649 119.620 120.500 -0.385 0.000 2.117 445 R HA -0.145 4.196 4.340 0.001 0.000 0.243 445 R C 0.901 177.055 176.300 -0.243 0.000 1.143 445 R CA 1.382 57.289 56.100 -0.321 0.000 0.968 445 R CB -0.081 30.176 30.300 -0.072 0.000 0.863 445 R HN 0.195 nan 8.270 nan 0.000 0.444 446 A N -0.486 122.223 122.820 -0.186 0.000 2.713 446 A HA 0.568 4.889 4.320 0.001 0.000 0.296 446 A C -0.499 177.005 177.584 -0.133 0.000 1.255 446 A CA 0.256 52.216 52.037 -0.128 0.000 0.955 446 A CB 0.244 19.194 19.000 -0.084 0.000 1.149 446 A HN 0.384 nan 8.150 nan 0.000 0.538 447 A N -0.034 122.680 122.820 -0.177 0.000 2.435 447 A HA 0.039 4.360 4.320 0.001 0.000 0.686 447 A C 0.383 177.884 177.584 -0.138 0.000 0.138 447 A CA -0.032 51.916 52.037 -0.148 0.000 0.026 447 A CB -2.332 16.610 19.000 -0.098 0.000 3.973 447 A HN 1.557 nan 8.150 nan 0.000 0.548 448 I N 0.000 120.486 120.570 -0.140 0.000 2.984 448 I HA 0.000 4.171 4.170 0.001 0.000 0.288 448 I CA 0.000 61.228 61.300 -0.120 0.000 1.566 448 I CB 0.000 37.956 38.000 -0.073 0.000 1.214 448 I HN 0.000 nan 8.210 nan 0.000 0.494