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 3g7c_1_A DATA FIRST_RESID 414 DATA SEQUENCE EEWIREYPPI TSDQQRQLYK RNFDTGLQEY KSLQSELDEI NKELSRLDKE DATA SEQUENCE LDDYREESEE YMAAADEYNR LKQVKGDADY KSKKNHCKQL KSKLSHIKKM DATA SEQUENCE VGDYDRQKT 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 414 E HA 0.000 nan 4.350 nan 0.000 0.291 414 E C 0.000 176.449 176.600 -0.252 0.000 1.382 414 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 414 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 415 E N 1.011 121.046 120.200 -0.275 0.000 2.508 415 E HA -0.094 4.263 4.350 0.011 0.000 0.266 415 E C -0.257 175.897 176.600 -0.743 0.000 1.010 415 E CA 1.062 57.174 56.400 -0.479 0.000 0.955 415 E CB 0.504 30.072 29.700 -0.221 0.000 0.946 415 E HN 0.440 nan 8.360 nan 0.000 0.454 416 W N 2.919 124.099 121.300 -0.201 0.000 3.103 416 W HA 0.244 4.910 4.660 0.010 0.000 0.325 416 W C 1.561 177.887 176.519 -0.322 0.000 1.170 416 W CA -0.488 56.713 57.345 -0.241 0.000 1.712 416 W CB 0.186 29.484 29.460 -0.270 0.000 1.068 416 W HN 0.561 nan 8.180 nan 0.000 0.592 417 I N 1.084 121.559 120.570 -0.157 0.000 2.493 417 I HA -0.236 3.941 4.170 0.011 0.000 0.254 417 I C 2.351 178.496 176.117 0.046 0.000 1.160 417 I CA 1.420 62.724 61.300 0.006 0.000 1.445 417 I CB 0.072 38.108 38.000 0.060 0.000 1.086 417 I HN -0.029 nan 8.210 nan 0.000 0.433 418 R N 0.258 120.742 120.500 -0.026 0.000 2.115 418 R HA -0.122 4.225 4.340 0.011 0.000 0.226 418 R C 1.933 178.174 176.300 -0.099 0.000 1.100 418 R CA 1.289 57.362 56.100 -0.046 0.000 0.980 418 R CB -0.098 30.160 30.300 -0.070 0.000 0.875 418 R HN 0.505 nan 8.270 nan 0.000 0.445 419 E N -0.881 119.215 120.200 -0.173 0.000 2.122 419 E HA -0.076 4.281 4.350 0.011 0.000 0.190 419 E C -0.243 175.881 176.600 -0.793 0.000 0.977 419 E CA 0.770 56.866 56.400 -0.507 0.000 0.820 419 E CB 0.353 29.667 29.700 -0.644 0.000 0.770 419 E HN 0.300 nan 8.360 nan 0.000 0.462 420 Y N 0.727 121.082 120.300 0.091 0.000 2.584 420 Y HA 0.268 4.826 4.550 0.012 0.000 0.358 420 Y C -2.321 173.800 175.900 0.368 0.000 1.028 420 Y CA -2.632 55.517 58.100 0.081 0.000 1.148 420 Y CB 0.640 39.043 38.460 -0.095 0.000 1.126 420 Y HN 0.003 nan 8.280 nan 0.000 0.658 421 P HA 0.135 nan 4.420 nan 0.000 0.275 421 P C -2.613 174.881 177.300 0.324 0.000 1.266 421 P CA -1.675 61.610 63.100 0.307 0.000 0.793 421 P CB 0.419 32.224 31.700 0.174 0.000 1.074 422 P HA 0.125 nan 4.420 nan 0.000 0.265 422 P C 0.144 177.460 177.300 0.027 0.000 1.193 422 P CA 0.594 63.767 63.100 0.121 0.000 0.765 422 P CB 0.000 31.761 31.700 0.101 0.000 0.823 423 I N 2.419 122.918 120.570 -0.117 0.000 2.696 423 I HA 0.068 4.244 4.170 0.011 0.000 0.284 423 I C 1.475 177.422 176.117 -0.284 0.000 1.129 423 I CA 0.518 61.579 61.300 -0.397 0.000 1.410 423 I CB 0.427 37.933 38.000 -0.823 0.000 1.399 423 I HN 0.418 nan 8.210 nan 0.000 0.579 424 T N -0.649 113.727 114.554 -0.298 0.000 3.170 424 T HA 0.288 4.645 4.350 0.011 0.000 0.288 424 T C 0.040 174.693 174.700 -0.078 0.000 0.992 424 T CA -0.192 61.857 62.100 -0.086 0.000 0.909 424 T CB -0.110 68.747 68.868 -0.018 0.000 1.133 424 T HN 0.689 nan 8.240 nan 0.000 0.530 425 S N -0.649 114.856 115.700 -0.324 0.000 2.567 425 S HA 0.460 4.936 4.470 0.011 0.000 0.270 425 S C -0.647 173.801 174.600 -0.253 0.000 1.152 425 S CA -0.664 57.458 58.200 -0.131 0.000 0.835 425 S CB 1.427 64.578 63.200 -0.081 0.000 1.115 425 S HN -0.133 nan 8.310 nan 0.000 0.459 426 D N 1.022 121.436 120.400 0.022 0.000 2.144 426 D HA -0.046 4.601 4.640 0.011 0.000 0.199 426 D C 1.742 178.008 176.300 -0.057 0.000 0.984 426 D CA 1.651 55.683 54.000 0.053 0.000 0.834 426 D CB -0.213 40.647 40.800 0.099 0.000 0.955 426 D HN 0.625 nan 8.370 nan 0.000 0.465 427 Q N 0.281 120.047 119.800 -0.057 0.000 2.119 427 Q HA -0.127 4.219 4.340 0.011 0.000 0.201 427 Q C 2.087 178.039 176.000 -0.080 0.000 0.972 427 Q CA 1.065 56.841 55.803 -0.046 0.000 0.847 427 Q CB -0.192 28.532 28.738 -0.023 0.000 0.903 427 Q HN 0.385 nan 8.270 nan 0.000 0.433 428 Q N 0.513 120.215 119.800 -0.163 0.000 2.119 428 Q HA -0.191 4.156 4.340 0.011 0.000 0.201 428 Q C 2.156 177.937 176.000 -0.364 0.000 0.972 428 Q CA 1.051 56.724 55.803 -0.218 0.000 0.847 428 Q CB -0.008 28.543 28.738 -0.312 0.000 0.903 428 Q HN 0.267 nan 8.270 nan 0.000 0.433 429 R N -0.226 120.007 120.500 -0.445 0.000 2.080 429 R HA -0.188 4.159 4.340 0.011 0.000 0.236 429 R C 2.125 178.356 176.300 -0.115 0.000 1.137 429 R CA 1.797 57.669 56.100 -0.382 0.000 0.943 429 R CB -0.112 30.033 30.300 -0.259 0.000 0.846 429 R HN 0.342 nan 8.270 nan 0.000 0.431 430 Q N 0.865 120.633 119.800 -0.054 0.000 2.135 430 Q HA -0.180 4.167 4.340 0.011 0.000 0.204 430 Q C 2.192 178.229 176.000 0.062 0.000 0.981 430 Q CA 1.265 57.076 55.803 0.012 0.000 0.856 430 Q CB -0.477 28.268 28.738 0.012 0.000 0.902 430 Q HN 0.449 nan 8.270 nan 0.000 0.425 431 L N -0.511 120.762 121.223 0.083 0.000 2.046 431 L HA -0.224 4.122 4.340 0.011 0.000 0.208 431 L C 2.088 179.113 176.870 0.260 0.000 1.077 431 L CA 1.341 56.276 54.840 0.158 0.000 0.747 431 L CB -0.248 41.919 42.059 0.181 0.000 0.896 431 L HN 0.111 nan 8.230 nan 0.000 0.432 432 Y N 0.548 120.863 120.300 0.024 0.000 2.181 432 Y HA -0.307 4.249 4.550 0.010 0.000 0.288 432 Y C 2.717 178.629 175.900 0.019 0.000 1.146 432 Y CA 1.676 59.788 58.100 0.020 0.000 1.164 432 Y CB -0.691 37.759 38.460 -0.016 0.000 0.982 432 Y HN 0.222 nan 8.280 nan 0.000 0.515 433 K N 0.268 120.774 120.400 0.176 0.000 2.063 433 K HA -0.198 4.129 4.320 0.011 0.000 0.208 433 K C 2.245 178.935 176.600 0.149 0.000 1.048 433 K CA 1.437 57.793 56.287 0.115 0.000 0.928 433 K CB -0.067 32.461 32.500 0.047 0.000 0.713 433 K HN 0.201 nan 8.250 nan 0.000 0.442 434 R N 0.338 120.906 120.500 0.113 0.000 2.073 434 R HA -0.128 4.219 4.340 0.011 0.000 0.234 434 R C 2.244 178.587 176.300 0.072 0.000 1.134 434 R CA 1.531 57.683 56.100 0.086 0.000 0.952 434 R CB -0.473 29.869 30.300 0.070 0.000 0.850 434 R HN 0.278 nan 8.270 nan 0.000 0.433 435 N N 0.818 119.560 118.700 0.070 0.000 2.120 435 N HA -0.190 4.556 4.740 0.011 0.000 0.188 435 N C 1.497 176.980 175.510 -0.045 0.000 1.024 435 N CA 1.213 54.264 53.050 0.002 0.000 0.852 435 N CB -0.247 38.223 38.487 -0.028 0.000 1.003 435 N HN 0.126 nan 8.380 nan 0.000 0.424 436 F N 1.396 121.265 119.950 -0.135 0.000 2.134 436 F HA -0.150 4.382 4.527 0.008 0.000 0.299 436 F C 1.744 177.480 175.800 -0.106 0.000 1.097 436 F CA 1.622 59.527 58.000 -0.158 0.000 1.264 436 F CB -0.286 38.636 39.000 -0.131 0.000 1.001 436 F HN -0.005 nan 8.300 nan 0.000 0.479 437 D N -0.405 120.057 120.400 0.104 0.000 2.144 437 D HA -0.142 4.505 4.640 0.011 0.000 0.199 437 D C 2.311 178.557 176.300 -0.090 0.000 0.984 437 D CA 1.882 55.895 54.000 0.023 0.000 0.834 437 D CB -0.744 40.112 40.800 0.094 0.000 0.955 437 D HN 0.294 nan 8.370 nan 0.000 0.465 438 T N -0.200 114.309 114.554 -0.075 0.000 2.737 438 T HA -0.065 4.292 4.350 0.011 0.000 0.265 438 T C 2.007 176.629 174.700 -0.129 0.000 1.038 438 T CA 1.461 63.516 62.100 -0.075 0.000 1.144 438 T CB -0.614 68.229 68.868 -0.042 0.000 0.866 438 T HN 0.263 nan 8.240 nan 0.000 0.434 439 G N 1.272 109.946 108.800 -0.210 0.000 2.408 439 G HA2 -0.121 3.845 3.960 0.011 0.000 0.217 439 G HA3 -0.121 3.845 3.960 0.011 0.000 0.217 439 G C 1.524 176.246 174.900 -0.297 0.000 1.150 439 G CA 0.560 45.504 45.100 -0.260 0.000 0.776 439 G HN 0.395 nan 8.290 nan 0.000 0.542 440 L N 0.308 121.270 121.223 -0.434 0.000 2.046 440 L HA -0.065 4.281 4.340 0.011 0.000 0.208 440 L C 2.733 179.534 176.870 -0.115 0.000 1.077 440 L CA 2.234 56.863 54.840 -0.351 0.000 0.747 440 L CB -0.455 41.335 42.059 -0.448 0.000 0.896 440 L HN 0.312 nan 8.230 nan 0.000 0.432 441 Q N -0.308 119.425 119.800 -0.111 0.000 2.084 441 Q HA -0.287 4.060 4.340 0.011 0.000 0.202 441 Q C 2.170 178.133 176.000 -0.063 0.000 0.978 441 Q CA 2.166 57.930 55.803 -0.064 0.000 0.844 441 Q CB -0.152 28.555 28.738 -0.052 0.000 0.898 441 Q HN 0.759 nan 8.270 nan 0.000 0.426 442 E N -0.794 119.363 120.200 -0.072 0.000 2.106 442 E HA -0.216 4.141 4.350 0.011 0.000 0.192 442 E C 1.897 178.439 176.600 -0.097 0.000 0.984 442 E CA 0.937 57.289 56.400 -0.079 0.000 0.806 442 E CB -0.293 29.362 29.700 -0.075 0.000 0.750 442 E HN 0.415 nan 8.360 nan 0.000 0.458 443 Y N 1.608 121.774 120.300 -0.222 0.000 2.128 443 Y HA -0.201 4.353 4.550 0.007 0.000 0.284 443 Y C 1.948 177.748 175.900 -0.168 0.000 1.154 443 Y CA 2.027 59.993 58.100 -0.224 0.000 1.149 443 Y CB -0.053 38.265 38.460 -0.238 0.000 0.976 443 Y HN -0.094 nan 8.280 nan 0.000 0.505 444 K N -0.556 119.750 120.400 -0.156 0.000 2.057 444 K HA -0.132 4.194 4.320 0.011 0.000 0.207 444 K C 2.296 178.779 176.600 -0.194 0.000 1.049 444 K CA 1.551 57.714 56.287 -0.207 0.000 0.931 444 K CB -0.267 32.185 32.500 -0.080 0.000 0.714 444 K HN 0.194 nan 8.250 nan 0.000 0.440 445 S N 1.477 117.092 115.700 -0.142 0.000 2.368 445 S HA -0.100 4.376 4.470 0.011 0.000 0.225 445 S C 1.925 176.435 174.600 -0.149 0.000 1.030 445 S CA 1.045 59.174 58.200 -0.118 0.000 0.999 445 S CB -0.187 62.962 63.200 -0.085 0.000 0.844 445 S HN 0.182 nan 8.310 nan 0.000 0.459 446 L N 1.230 122.333 121.223 -0.200 0.000 2.093 446 L HA -0.151 4.196 4.340 0.011 0.000 0.208 446 L C 2.764 179.480 176.870 -0.257 0.000 1.085 446 L CA 1.177 55.881 54.840 -0.226 0.000 0.755 446 L CB -0.414 41.480 42.059 -0.275 0.000 0.904 446 L HN 0.352 nan 8.230 nan 0.000 0.435 447 Q N -0.905 118.689 119.800 -0.344 0.000 2.096 447 Q HA -0.200 4.146 4.340 0.011 0.000 0.204 447 Q C 2.393 178.280 176.000 -0.188 0.000 0.982 447 Q CA 1.921 57.531 55.803 -0.322 0.000 0.850 447 Q CB -0.097 28.389 28.738 -0.421 0.000 0.901 447 Q HN 0.438 nan 8.270 nan 0.000 0.422 448 S N 0.679 116.285 115.700 -0.156 0.000 2.368 448 S HA -0.192 4.285 4.470 0.011 0.000 0.224 448 S C 1.804 176.362 174.600 -0.069 0.000 1.029 448 S CA 1.226 59.369 58.200 -0.094 0.000 0.988 448 S CB -0.180 62.972 63.200 -0.078 0.000 0.838 448 S HN 0.376 nan 8.310 nan 0.000 0.462 449 E N 0.995 121.147 120.200 -0.081 0.000 2.051 449 E HA -0.117 4.239 4.350 0.011 0.000 0.192 449 E C 1.847 178.433 176.600 -0.023 0.000 0.991 449 E CA 0.932 57.301 56.400 -0.051 0.000 0.799 449 E CB -0.148 29.511 29.700 -0.068 0.000 0.748 449 E HN 0.429 nan 8.360 nan 0.000 0.449 450 L N 0.730 121.904 121.223 -0.081 0.000 2.275 450 L HA -0.115 4.232 4.340 0.011 0.000 0.215 450 L C 2.136 179.066 176.870 0.100 0.000 1.119 450 L CA 0.615 55.428 54.840 -0.045 0.000 0.790 450 L CB -0.221 41.700 42.059 -0.229 0.000 0.919 450 L HN 0.152 nan 8.230 nan 0.000 0.443 451 D N 0.217 120.626 120.400 0.014 0.000 2.317 451 D HA -0.115 4.531 4.640 0.011 0.000 0.211 451 D C 1.883 178.195 176.300 0.020 0.000 0.966 451 D CA 0.599 54.609 54.000 0.015 0.000 0.876 451 D CB 0.289 41.075 40.800 -0.024 0.000 0.927 451 D HN 0.408 nan 8.370 nan 0.000 0.519 452 E N 0.077 120.292 120.200 0.025 0.000 2.204 452 E HA -0.113 4.243 4.350 0.011 0.000 0.195 452 E C 2.136 178.740 176.600 0.006 0.000 0.990 452 E CA 0.494 56.902 56.400 0.013 0.000 0.821 452 E CB 0.290 29.998 29.700 0.014 0.000 0.750 452 E HN 0.398 nan 8.360 nan 0.000 0.477 453 I N 1.231 121.813 120.570 0.021 0.000 2.400 453 I HA -0.173 4.004 4.170 0.011 0.000 0.248 453 I C 1.884 177.956 176.117 -0.074 0.000 1.109 453 I CA 0.495 61.765 61.300 -0.050 0.000 1.425 453 I CB -0.300 37.626 38.000 -0.123 0.000 1.094 453 I HN 0.066 nan 8.210 nan 0.000 0.425 454 N N 1.625 120.305 118.700 -0.033 0.000 2.120 454 N HA -0.158 4.588 4.740 0.011 0.000 0.188 454 N C 1.747 177.242 175.510 -0.025 0.000 1.024 454 N CA 1.273 54.301 53.050 -0.037 0.000 0.852 454 N CB -0.213 38.275 38.487 0.002 0.000 1.003 454 N HN 0.388 nan 8.380 nan 0.000 0.424 455 K N 0.645 121.037 120.400 -0.013 0.000 2.057 455 K HA -0.131 4.195 4.320 0.011 0.000 0.207 455 K C 1.854 178.449 176.600 -0.009 0.000 1.049 455 K CA 0.938 57.221 56.287 -0.008 0.000 0.931 455 K CB -0.016 32.480 32.500 -0.006 0.000 0.714 455 K HN 0.023 nan 8.250 nan 0.000 0.440 456 E N 1.499 121.687 120.200 -0.020 0.000 2.106 456 E HA -0.104 4.253 4.350 0.011 0.000 0.192 456 E C 1.795 178.386 176.600 -0.016 0.000 0.984 456 E CA 1.102 57.491 56.400 -0.018 0.000 0.806 456 E CB -0.220 29.463 29.700 -0.029 0.000 0.750 456 E HN 0.206 nan 8.360 nan 0.000 0.458 457 L N -0.023 121.165 121.223 -0.058 0.000 2.083 457 L HA -0.135 4.211 4.340 0.011 0.000 0.209 457 L C 2.602 179.521 176.870 0.082 0.000 1.083 457 L CA 1.363 56.160 54.840 -0.071 0.000 0.752 457 L CB -0.480 41.436 42.059 -0.239 0.000 0.899 457 L HN 0.150 nan 8.230 nan 0.000 0.433 458 S N -0.132 115.592 115.700 0.040 0.000 2.368 458 S HA -0.151 4.325 4.470 0.011 0.000 0.224 458 S C 2.126 176.753 174.600 0.044 0.000 1.029 458 S CA 1.085 59.316 58.200 0.051 0.000 0.988 458 S CB -0.042 63.172 63.200 0.023 0.000 0.838 458 S HN 0.336 nan 8.310 nan 0.000 0.462 459 R N 0.215 120.733 120.500 0.031 0.000 2.115 459 R HA 0.112 4.459 4.340 0.011 0.000 0.230 459 R C 2.294 178.611 176.300 0.028 0.000 1.111 459 R CA 1.163 57.275 56.100 0.019 0.000 0.976 459 R CB -0.393 29.915 30.300 0.014 0.000 0.870 459 R HN 0.404 nan 8.270 nan 0.000 0.445 460 L N 0.505 121.769 121.223 0.069 0.000 2.141 460 L HA -0.165 4.182 4.340 0.011 0.000 0.209 460 L C 1.944 178.837 176.870 0.040 0.000 1.094 460 L CA 0.965 55.860 54.840 0.091 0.000 0.763 460 L CB -0.325 41.856 42.059 0.204 0.000 0.908 460 L HN 0.145 nan 8.230 nan 0.000 0.437 461 D N 0.413 120.857 120.400 0.073 0.000 2.117 461 D HA -0.172 4.475 4.640 0.011 0.000 0.197 461 D C 2.150 178.418 176.300 -0.053 0.000 0.987 461 D CA 1.202 55.191 54.000 -0.018 0.000 0.829 461 D CB 0.155 40.985 40.800 0.049 0.000 0.961 461 D HN 0.257 nan 8.370 nan 0.000 0.460 462 K N 0.452 120.832 120.400 -0.034 0.000 2.097 462 K HA -0.089 4.237 4.320 0.011 0.000 0.205 462 K C 2.064 178.594 176.600 -0.118 0.000 1.050 462 K CA 0.753 57.002 56.287 -0.062 0.000 0.938 462 K CB 0.019 32.490 32.500 -0.049 0.000 0.718 462 K HN 0.227 nan 8.250 nan 0.000 0.442 463 E N 0.813 120.942 120.200 -0.118 0.000 2.150 463 E HA -0.126 4.230 4.350 0.011 0.000 0.193 463 E C 1.950 178.447 176.600 -0.172 0.000 0.985 463 E CA 0.695 56.969 56.400 -0.209 0.000 0.814 463 E CB -0.005 29.680 29.700 -0.024 0.000 0.752 463 E HN 0.259 nan 8.360 nan 0.000 0.466 464 L N 0.948 122.090 121.223 -0.135 0.000 2.156 464 L HA -0.154 4.192 4.340 0.011 0.000 0.208 464 L C 1.792 178.692 176.870 0.050 0.000 1.095 464 L CA 0.690 55.429 54.840 -0.168 0.000 0.770 464 L CB -0.144 41.717 42.059 -0.329 0.000 0.914 464 L HN 0.018 nan 8.230 nan 0.000 0.439 465 D N -0.383 120.001 120.400 -0.025 0.000 2.183 465 D HA -0.177 4.469 4.640 0.011 0.000 0.203 465 D C 1.749 178.036 176.300 -0.021 0.000 0.969 465 D CA 1.036 55.034 54.000 -0.003 0.000 0.842 465 D CB -0.001 40.778 40.800 -0.035 0.000 0.957 465 D HN 0.235 nan 8.370 nan 0.000 0.484 466 D N -0.876 119.449 120.400 -0.125 0.000 2.120 466 D HA -0.118 4.528 4.640 0.011 0.000 0.202 466 D C 0.026 176.253 176.300 -0.121 0.000 0.972 466 D CA 0.557 54.431 54.000 -0.210 0.000 0.837 466 D CB 0.037 40.570 40.800 -0.445 0.000 0.989 466 D HN 0.050 nan 8.370 nan 0.000 0.469 467 Y N 0.791 121.157 120.300 0.111 0.000 2.304 467 Y HA 0.371 4.928 4.550 0.012 0.000 0.327 467 Y C 0.743 176.739 175.900 0.159 0.000 1.209 467 Y CA -0.553 57.634 58.100 0.145 0.000 1.299 467 Y CB 0.398 38.967 38.460 0.182 0.000 1.249 467 Y HN -0.261 nan 8.280 nan 0.000 0.519 468 R N 1.345 121.994 120.500 0.248 0.000 2.570 468 R HA 0.022 4.369 4.340 0.011 0.000 0.277 468 R C 0.904 177.149 176.300 -0.090 0.000 1.039 468 R CA -0.086 56.047 56.100 0.055 0.000 1.065 468 R CB 0.157 30.475 30.300 0.030 0.000 0.964 468 R HN 0.610 nan 8.270 nan 0.000 0.428 469 E N 1.945 121.929 120.200 -0.361 0.000 2.219 469 E HA -0.231 4.126 4.350 0.011 0.000 0.198 469 E C 1.252 177.595 176.600 -0.428 0.000 0.998 469 E CA 1.566 57.473 56.400 -0.821 0.000 0.818 469 E CB 0.067 29.393 29.700 -0.623 0.000 0.741 469 E HN 0.638 nan 8.360 nan 0.000 0.477 470 E N 0.580 120.664 120.200 -0.193 0.000 2.474 470 E HA -0.010 4.347 4.350 0.011 0.000 0.194 470 E C 0.280 176.855 176.600 -0.042 0.000 1.041 470 E CA 0.149 56.491 56.400 -0.098 0.000 0.874 470 E CB -0.081 29.577 29.700 -0.070 0.000 0.914 470 E HN 0.126 nan 8.360 nan 0.000 0.498 471 S N 0.743 116.432 115.700 -0.018 0.000 2.593 471 S HA 0.116 4.592 4.470 0.011 0.000 0.269 471 S C 0.906 175.506 174.600 0.000 0.000 1.334 471 S CA -0.576 57.620 58.200 -0.006 0.000 1.015 471 S CB 1.427 64.623 63.200 -0.007 0.000 0.912 471 S HN -0.008 nan 8.310 nan 0.000 0.541 472 E N 1.242 121.417 120.200 -0.042 0.000 2.208 472 E HA -0.086 4.270 4.350 0.011 0.000 0.193 472 E C 1.726 178.269 176.600 -0.095 0.000 0.988 472 E CA 0.986 57.358 56.400 -0.046 0.000 0.828 472 E CB -0.315 29.353 29.700 -0.053 0.000 0.763 472 E HN 0.771 nan 8.360 nan 0.000 0.478 473 E N 0.281 120.351 120.200 -0.217 0.000 2.051 473 E HA -0.181 4.176 4.350 0.011 0.000 0.192 473 E C 1.862 178.297 176.600 -0.276 0.000 0.991 473 E CA 0.923 57.032 56.400 -0.484 0.000 0.799 473 E CB -0.505 28.468 29.700 -1.212 0.000 0.748 473 E HN 0.334 nan 8.360 nan 0.000 0.449 474 Y N 0.181 120.370 120.300 -0.185 0.000 2.181 474 Y HA -0.269 4.288 4.550 0.011 0.000 0.288 474 Y C 2.324 178.221 175.900 -0.004 0.000 1.146 474 Y CA 1.804 59.913 58.100 0.016 0.000 1.164 474 Y CB -0.090 38.398 38.460 0.048 0.000 0.982 474 Y HN 0.072 nan 8.280 nan 0.000 0.515 475 M N 0.472 120.182 119.600 0.183 0.000 2.117 475 M HA -0.127 4.359 4.480 0.011 0.000 0.262 475 M C 2.189 178.498 176.300 0.015 0.000 1.065 475 M CA 2.084 57.449 55.300 0.108 0.000 1.114 475 M CB -0.807 31.838 32.600 0.075 0.000 1.361 475 M HN 0.271 nan 8.290 nan 0.000 0.408 476 A N -0.319 122.490 122.820 -0.018 0.000 1.902 476 A HA 0.056 4.383 4.320 0.011 0.000 0.217 476 A C 2.370 179.939 177.584 -0.025 0.000 1.181 476 A CA 2.052 54.072 52.037 -0.028 0.000 0.623 476 A CB -1.402 17.568 19.000 -0.051 0.000 0.818 476 A HN 0.649 nan 8.150 nan 0.000 0.443 477 A N -0.127 122.663 122.820 -0.050 0.000 1.873 477 A HA 0.196 4.522 4.320 0.011 0.000 0.215 477 A C 2.532 180.077 177.584 -0.066 0.000 1.186 477 A CA 2.038 54.048 52.037 -0.046 0.000 0.616 477 A CB -1.102 17.857 19.000 -0.069 0.000 0.823 477 A HN 1.062 nan 8.150 nan 0.000 0.442 478 A N 0.145 122.872 122.820 -0.156 0.000 1.908 478 A HA -0.220 4.106 4.320 0.011 0.000 0.218 478 A C 1.779 179.375 177.584 0.020 0.000 1.181 478 A CA 2.003 53.977 52.037 -0.107 0.000 0.627 478 A CB -0.663 18.276 19.000 -0.101 0.000 0.818 478 A HN 0.478 nan 8.150 nan 0.000 0.445 479 D N -0.722 119.687 120.400 0.015 0.000 2.097 479 D HA -0.148 4.499 4.640 0.011 0.000 0.195 479 D C 1.927 178.248 176.300 0.035 0.000 0.989 479 D CA 1.725 55.741 54.000 0.027 0.000 0.827 479 D CB -0.340 40.469 40.800 0.015 0.000 0.966 479 D HN 0.584 nan 8.370 nan 0.000 0.456 480 E N -0.206 120.014 120.200 0.034 0.000 2.077 480 E HA -0.190 4.167 4.350 0.011 0.000 0.193 480 E C 2.071 178.697 176.600 0.043 0.000 0.989 480 E CA 0.808 57.224 56.400 0.028 0.000 0.800 480 E CB -0.472 29.243 29.700 0.025 0.000 0.746 480 E HN 0.373 nan 8.360 nan 0.000 0.452 481 Y N 1.001 121.267 120.300 -0.056 0.000 2.128 481 Y HA -0.261 4.295 4.550 0.010 0.000 0.284 481 Y C 1.880 177.748 175.900 -0.055 0.000 1.154 481 Y CA 2.206 60.270 58.100 -0.060 0.000 1.149 481 Y CB -0.208 38.208 38.460 -0.073 0.000 0.976 481 Y HN 0.131 nan 8.280 nan 0.000 0.505 482 N N 0.184 118.978 118.700 0.157 0.000 2.166 482 N HA -0.145 4.602 4.740 0.011 0.000 0.186 482 N C 1.909 177.407 175.510 -0.020 0.000 1.019 482 N CA 1.373 54.465 53.050 0.070 0.000 0.856 482 N CB -0.398 38.135 38.487 0.076 0.000 0.993 482 N HN 0.409 nan 8.380 nan 0.000 0.426 483 R N 0.644 121.131 120.500 -0.021 0.000 2.080 483 R HA -0.017 4.330 4.340 0.011 0.000 0.236 483 R C 2.298 178.545 176.300 -0.088 0.000 1.137 483 R CA 1.018 57.092 56.100 -0.042 0.000 0.943 483 R CB -0.422 29.861 30.300 -0.029 0.000 0.846 483 R HN 0.203 nan 8.270 nan 0.000 0.431 484 L N 0.666 121.811 121.223 -0.129 0.000 2.083 484 L HA -0.183 4.163 4.340 0.011 0.000 0.209 484 L C 2.410 179.124 176.870 -0.260 0.000 1.083 484 L CA 1.122 55.845 54.840 -0.195 0.000 0.752 484 L CB -0.424 41.498 42.059 -0.228 0.000 0.899 484 L HN 0.102 nan 8.230 nan 0.000 0.433 485 K N -0.039 120.197 120.400 -0.274 0.000 2.057 485 K HA -0.169 4.157 4.320 0.011 0.000 0.207 485 K C 2.141 178.635 176.600 -0.176 0.000 1.049 485 K CA 1.139 57.273 56.287 -0.255 0.000 0.931 485 K CB -0.274 32.112 32.500 -0.190 0.000 0.714 485 K HN 0.380 nan 8.250 nan 0.000 0.440 486 Q N 0.527 120.253 119.800 -0.123 0.000 2.030 486 Q HA -0.111 4.235 4.340 0.011 0.000 0.204 486 Q C 2.372 178.314 176.000 -0.097 0.000 0.986 486 Q CA 1.190 56.943 55.803 -0.083 0.000 0.843 486 Q CB -0.638 28.069 28.738 -0.052 0.000 0.904 486 Q HN 0.100 nan 8.270 nan 0.000 0.420 487 V N 1.549 121.390 119.914 -0.121 0.000 2.287 487 V HA -0.264 3.863 4.120 0.011 0.000 0.248 487 V C 2.457 178.435 176.094 -0.194 0.000 1.053 487 V CA 2.008 64.241 62.300 -0.112 0.000 1.027 487 V CB -0.593 31.166 31.823 -0.107 0.000 0.646 487 V HN 0.361 nan 8.190 nan 0.000 0.447 488 K N 0.134 120.285 120.400 -0.414 0.000 2.152 488 K HA -0.164 4.162 4.320 0.011 0.000 0.206 488 K C 1.918 178.337 176.600 -0.301 0.000 1.048 488 K CA 1.546 57.350 56.287 -0.806 0.000 0.933 488 K CB -0.401 31.649 32.500 -0.750 0.000 0.721 488 K HN 0.558 nan 8.250 nan 0.000 0.447 489 G N 0.147 108.862 108.800 -0.143 0.000 2.939 489 G HA2 -0.051 3.916 3.960 0.011 0.000 0.210 489 G HA3 -0.051 3.916 3.960 0.011 0.000 0.210 489 G C 0.051 174.963 174.900 0.019 0.000 1.160 489 G CA -0.181 44.901 45.100 -0.031 0.000 0.770 489 G HN 0.203 nan 8.290 nan 0.000 0.543 490 D N -0.251 120.163 120.400 0.023 0.000 2.398 490 D HA 0.433 5.079 4.640 0.011 0.000 0.247 490 D C 1.743 178.089 176.300 0.076 0.000 1.227 490 D CA 0.269 54.294 54.000 0.042 0.000 0.980 490 D CB 1.299 42.115 40.800 0.027 0.000 1.106 490 D HN 0.005 nan 8.370 nan 0.000 0.493 491 A N 0.789 123.641 122.820 0.054 0.000 1.892 491 A HA -0.273 4.054 4.320 0.011 0.000 0.218 491 A C 1.774 179.394 177.584 0.060 0.000 1.188 491 A CA 2.491 54.558 52.037 0.051 0.000 0.631 491 A CB -0.683 18.336 19.000 0.032 0.000 0.822 491 A HN 0.702 nan 8.150 nan 0.000 0.447 492 D N -2.178 118.262 120.400 0.065 0.000 2.087 492 D HA -0.225 4.422 4.640 0.011 0.000 0.192 492 D C 1.802 178.147 176.300 0.074 0.000 0.993 492 D CA 1.823 55.859 54.000 0.061 0.000 0.828 492 D CB -0.311 40.525 40.800 0.061 0.000 0.968 492 D HN 0.511 nan 8.370 nan 0.000 0.448 493 Y N 1.001 121.300 120.300 -0.001 0.000 2.097 493 Y HA -0.168 4.388 4.550 0.010 0.000 0.282 493 Y C 2.170 178.072 175.900 0.003 0.000 1.152 493 Y CA 1.868 59.965 58.100 -0.005 0.000 1.136 493 Y CB -0.037 38.413 38.460 -0.017 0.000 0.975 493 Y HN -0.095 nan 8.280 nan 0.000 0.498 494 K N -0.319 120.186 120.400 0.174 0.000 2.097 494 K HA -0.170 4.157 4.320 0.011 0.000 0.206 494 K C 2.298 178.908 176.600 0.017 0.000 1.049 494 K CA 1.694 58.038 56.287 0.095 0.000 0.933 494 K CB -0.327 32.238 32.500 0.107 0.000 0.717 494 K HN 0.462 nan 8.250 nan 0.000 0.442 495 S N 1.145 116.855 115.700 0.018 0.000 2.387 495 S HA -0.100 4.377 4.470 0.011 0.000 0.226 495 S C 1.832 176.442 174.600 0.017 0.000 1.026 495 S CA 0.842 59.053 58.200 0.018 0.000 0.972 495 S CB -0.087 63.124 63.200 0.017 0.000 0.814 495 S HN 0.190 nan 8.310 nan 0.000 0.477 496 K N 1.390 121.768 120.400 -0.037 0.000 2.057 496 K HA -0.060 4.266 4.320 0.011 0.000 0.207 496 K C 2.359 178.898 176.600 -0.101 0.000 1.049 496 K CA 1.441 57.691 56.287 -0.061 0.000 0.931 496 K CB -0.181 32.209 32.500 -0.183 0.000 0.714 496 K HN 0.432 nan 8.250 nan 0.000 0.440 497 K N 1.127 121.420 120.400 -0.179 0.000 2.057 497 K HA -0.186 4.140 4.320 0.011 0.000 0.207 497 K C 2.028 178.617 176.600 -0.019 0.000 1.049 497 K CA 1.426 57.627 56.287 -0.143 0.000 0.931 497 K CB -0.093 32.325 32.500 -0.137 0.000 0.714 497 K HN 0.088 nan 8.250 nan 0.000 0.440 498 N N 0.729 119.442 118.700 0.023 0.000 2.120 498 N HA -0.255 4.491 4.740 0.011 0.000 0.188 498 N C 1.860 177.450 175.510 0.133 0.000 1.024 498 N CA 1.614 54.705 53.050 0.069 0.000 0.852 498 N CB -0.315 38.208 38.487 0.061 0.000 1.003 498 N HN 0.467 nan 8.380 nan 0.000 0.424 499 H N -0.382 118.692 119.070 0.007 0.000 2.352 499 H HA -0.127 4.436 4.556 0.012 0.000 0.299 499 H C 2.487 177.840 175.328 0.041 0.000 1.097 499 H CA 1.547 57.610 56.048 0.025 0.000 1.311 499 H CB -0.125 29.637 29.762 0.000 0.000 1.377 499 H HN 0.373 nan 8.280 nan 0.000 0.504 500 C N 1.371 120.667 119.300 -0.006 0.000 2.413 500 C HA -0.096 4.371 4.460 0.011 0.000 0.276 500 C C 2.672 177.734 174.990 0.118 0.000 1.248 500 C CA 1.331 60.332 59.018 -0.028 0.000 1.742 500 C CB -0.875 26.811 27.740 -0.090 0.000 2.017 500 C HN 0.567 nan 8.230 nan 0.000 0.481 501 K N -0.339 120.125 120.400 0.106 0.000 2.057 501 K HA -0.141 4.186 4.320 0.011 0.000 0.207 501 K C 2.357 179.034 176.600 0.128 0.000 1.049 501 K CA 1.305 57.662 56.287 0.117 0.000 0.931 501 K CB -0.248 32.311 32.500 0.099 0.000 0.714 501 K HN 0.546 nan 8.250 nan 0.000 0.440 502 Q N 0.888 120.794 119.800 0.177 0.000 2.061 502 Q HA -0.126 4.220 4.340 0.011 0.000 0.204 502 Q C 2.283 178.369 176.000 0.143 0.000 0.984 502 Q CA 1.273 57.239 55.803 0.273 0.000 0.846 502 Q CB -0.398 28.544 28.738 0.341 0.000 0.902 502 Q HN 0.365 nan 8.270 nan 0.000 0.421 503 L N 0.660 121.914 121.223 0.051 0.000 2.046 503 L HA -0.198 4.148 4.340 0.011 0.000 0.208 503 L C 2.659 179.335 176.870 -0.324 0.000 1.077 503 L CA 1.296 56.048 54.840 -0.146 0.000 0.747 503 L CB -0.339 41.652 42.059 -0.114 0.000 0.896 503 L HN 0.240 nan 8.230 nan 0.000 0.432 504 K N -0.637 119.600 120.400 -0.272 0.000 2.063 504 K HA -0.230 4.096 4.320 0.011 0.000 0.208 504 K C 2.354 178.795 176.600 -0.265 0.000 1.048 504 K CA 1.783 57.806 56.287 -0.440 0.000 0.928 504 K CB -0.093 32.293 32.500 -0.190 0.000 0.713 504 K HN 0.121 nan 8.250 nan 0.000 0.442 505 S N 0.617 116.251 115.700 -0.111 0.000 2.356 505 S HA -0.179 4.297 4.470 0.011 0.000 0.223 505 S C 1.968 176.409 174.600 -0.265 0.000 1.032 505 S CA 1.684 59.880 58.200 -0.007 0.000 1.005 505 S CB -0.205 63.164 63.200 0.281 0.000 0.867 505 S HN 0.393 nan 8.310 nan 0.000 0.449 506 K N 0.368 120.333 120.400 -0.724 0.000 2.057 506 K HA 0.011 4.337 4.320 0.011 0.000 0.206 506 K C 2.180 178.396 176.600 -0.640 0.000 1.050 506 K CA 1.321 56.808 56.287 -1.334 0.000 0.935 506 K CB -0.283 31.186 32.500 -1.718 0.000 0.715 506 K HN 0.398 nan 8.250 nan 0.000 0.439 507 L N 0.434 121.365 121.223 -0.488 0.000 2.046 507 L HA -0.182 4.165 4.340 0.011 0.000 0.208 507 L C 2.694 179.543 176.870 -0.035 0.000 1.077 507 L CA 1.385 56.051 54.840 -0.290 0.000 0.747 507 L CB -0.608 41.147 42.059 -0.506 0.000 0.896 507 L HN 0.305 nan 8.230 nan 0.000 0.432 508 S N -1.185 114.455 115.700 -0.101 0.000 2.370 508 S HA -0.270 4.206 4.470 0.011 0.000 0.226 508 S C 2.133 176.730 174.600 -0.006 0.000 1.033 508 S CA 1.324 59.511 58.200 -0.023 0.000 1.011 508 S CB -0.389 62.801 63.200 -0.017 0.000 0.852 508 S HN 0.519 nan 8.310 nan 0.000 0.457 509 H N 0.642 119.661 119.070 -0.085 0.000 2.357 509 H HA 0.009 4.571 4.556 0.010 0.000 0.301 509 H C 2.116 177.430 175.328 -0.024 0.000 1.082 509 H CA 1.797 57.833 56.048 -0.020 0.000 1.342 509 H CB -0.338 29.442 29.762 0.030 0.000 1.389 509 H HN 0.464 nan 8.280 nan 0.000 0.511 510 I N 0.930 121.377 120.570 -0.204 0.000 2.226 510 I HA -0.255 3.922 4.170 0.011 0.000 0.245 510 I C 2.838 178.865 176.117 -0.150 0.000 1.100 510 I CA 1.281 62.461 61.300 -0.200 0.000 1.374 510 I CB -0.287 37.593 38.000 -0.200 0.000 1.057 510 I HN 0.202 nan 8.210 nan 0.000 0.413 511 K N 1.594 121.899 120.400 -0.157 0.000 2.103 511 K HA -0.259 4.067 4.320 0.011 0.000 0.207 511 K C 2.219 178.713 176.600 -0.177 0.000 1.048 511 K CA 1.613 57.738 56.287 -0.271 0.000 0.930 511 K CB -0.039 32.318 32.500 -0.239 0.000 0.716 511 K HN 0.152 nan 8.250 nan 0.000 0.444 512 K N -0.115 120.194 120.400 -0.152 0.000 2.057 512 K HA -0.106 4.220 4.320 0.011 0.000 0.206 512 K C 2.137 178.673 176.600 -0.107 0.000 1.050 512 K CA 1.232 57.450 56.287 -0.116 0.000 0.935 512 K CB 0.044 32.487 32.500 -0.094 0.000 0.715 512 K HN 0.097 nan 8.250 nan 0.000 0.439 513 M N 0.636 120.142 119.600 -0.157 0.000 2.086 513 M HA -0.137 4.350 4.480 0.011 0.000 0.261 513 M C 2.274 178.571 176.300 -0.006 0.000 1.067 513 M CA 1.188 56.459 55.300 -0.049 0.000 1.116 513 M CB -0.782 31.854 32.600 0.059 0.000 1.348 513 M HN 0.013 nan 8.290 nan 0.000 0.407 514 V N 0.299 120.199 119.914 -0.024 0.000 2.295 514 V HA -0.181 3.946 4.120 0.011 0.000 0.246 514 V C 2.668 178.759 176.094 -0.004 0.000 1.049 514 V CA 2.095 64.380 62.300 -0.024 0.000 1.024 514 V CB -1.694 30.079 31.823 -0.083 0.000 0.648 514 V HN 0.567 nan 8.190 nan 0.000 0.447 515 G N -0.382 108.388 108.800 -0.050 0.000 2.418 515 G HA2 -0.259 3.708 3.960 0.011 0.000 0.217 515 G HA3 -0.259 3.708 3.960 0.011 0.000 0.217 515 G C 1.239 176.129 174.900 -0.016 0.000 1.158 515 G CA 1.069 46.142 45.100 -0.045 0.000 0.771 515 G HN 0.500 nan 8.290 nan 0.000 0.545 516 D N -0.620 119.782 120.400 0.003 0.000 2.117 516 D HA -0.115 4.531 4.640 0.011 0.000 0.197 516 D C 1.949 178.275 176.300 0.043 0.000 0.987 516 D CA 0.761 54.772 54.000 0.019 0.000 0.829 516 D CB -0.373 40.446 40.800 0.033 0.000 0.961 516 D HN 0.350 nan 8.370 nan 0.000 0.460 517 Y N 1.981 122.242 120.300 -0.064 0.000 2.145 517 Y HA -0.197 4.359 4.550 0.010 0.000 0.286 517 Y C 1.740 177.602 175.900 -0.063 0.000 1.145 517 Y CA 1.612 59.670 58.100 -0.070 0.000 1.148 517 Y CB -0.227 38.171 38.460 -0.103 0.000 0.981 517 Y HN -0.149 nan 8.280 nan 0.000 0.507 518 D N -0.223 120.137 120.400 -0.067 0.000 2.144 518 D HA -0.185 4.462 4.640 0.011 0.000 0.199 518 D C 2.288 178.496 176.300 -0.154 0.000 0.984 518 D CA 1.313 55.227 54.000 -0.143 0.000 0.834 518 D CB -0.388 40.378 40.800 -0.056 0.000 0.955 518 D HN 0.339 nan 8.370 nan 0.000 0.465 519 R N 0.445 120.883 120.500 -0.103 0.000 2.096 519 R HA -0.178 4.168 4.340 0.011 0.000 0.235 519 R C 1.911 178.148 176.300 -0.104 0.000 1.127 519 R CA 1.378 57.427 56.100 -0.085 0.000 0.968 519 R CB 0.087 30.355 30.300 -0.053 0.000 0.861 519 R HN 0.164 nan 8.270 nan 0.000 0.440 520 Q N -0.263 119.454 119.800 -0.139 0.000 2.444 520 Q HA -0.021 4.326 4.340 0.011 0.000 0.206 520 Q C 0.894 176.795 176.000 -0.166 0.000 0.948 520 Q CA 1.092 56.815 55.803 -0.133 0.000 0.946 520 Q CB 0.230 28.902 28.738 -0.111 0.000 1.027 520 Q HN 0.246 nan 8.270 nan 0.000 0.513 521 K N -0.056 120.214 120.400 -0.217 0.000 2.262 521 K HA 0.170 4.497 4.320 0.011 0.000 0.200 521 K C 0.282 176.804 176.600 -0.130 0.000 1.058 521 K CA 0.528 56.695 56.287 -0.200 0.000 0.974 521 K CB 0.051 32.388 32.500 -0.272 0.000 0.910 521 K HN 0.103 nan 8.250 nan 0.000 0.484 522 T N 0.000 114.481 114.554 -0.122 0.000 3.816 522 T HA 0.000 4.357 4.350 0.011 0.000 0.228 522 T CA 0.000 62.049 62.100 -0.085 0.000 1.349 522 T CB 0.000 68.827 68.868 -0.069 0.000 0.612 522 T HN 0.000 nan 8.240 nan 0.000 0.658