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 2v87_1_B DATA FIRST_RESID 409 DATA SEQUENCE GSPEFGYWIT CCPTCDVDIN TWVPFYSTEL NKPAMIYCSH GDGHWVHAQC DATA SEQUENCE MDLEERTLIH LSEGSNKYYC NEHVQIARA 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 409 G HA2 0.000 nan 3.960 nan 0.000 0.244 409 G HA3 0.000 4.305 3.960 0.575 0.000 0.244 409 G C 0.000 174.976 174.900 0.127 0.000 0.946 409 G CA 0.000 44.989 45.100 -0.185 0.000 0.502 410 S N 3.185 119.019 115.700 0.222 0.000 2.437 410 S HA 0.553 5.368 4.470 0.575 0.000 0.304 410 S C -0.090 174.757 174.600 0.412 0.000 1.167 410 S CA -0.919 57.470 58.200 0.316 0.000 1.106 410 S CB 0.274 63.698 63.200 0.373 0.000 1.099 410 S HN 0.297 nan 8.310 nan 0.000 0.524 411 P HA -0.204 nan 4.420 nan 0.000 0.220 411 P C 1.009 178.397 177.300 0.146 0.000 1.148 411 P CA 1.207 64.442 63.100 0.225 0.000 0.803 411 P CB 0.088 31.885 31.700 0.162 0.000 0.782 412 E N -0.325 119.940 120.200 0.107 0.000 2.209 412 E HA -0.179 4.516 4.350 0.575 0.000 0.196 412 E C 1.183 177.638 176.600 -0.242 0.000 0.993 412 E CA 0.944 57.289 56.400 -0.090 0.000 0.819 412 E CB -1.083 28.506 29.700 -0.184 0.000 0.745 412 E HN 0.237 nan 8.360 nan 0.000 0.477 413 F N 0.541 120.515 119.950 0.039 0.000 2.797 413 F HA 0.292 5.162 4.527 0.573 0.000 0.302 413 F C 1.851 177.605 175.800 -0.077 0.000 1.130 413 F CA 0.698 58.711 58.000 0.020 0.000 1.387 413 F CB 0.689 39.747 39.000 0.097 0.000 1.107 413 F HN 0.257 nan 8.300 nan 0.000 0.577 414 G N -0.935 107.855 108.800 -0.015 0.000 2.199 414 G HA2 -0.388 3.917 3.960 0.575 0.000 0.254 414 G HA3 -0.388 3.917 3.960 0.575 0.000 0.254 414 G C 0.882 175.552 174.900 -0.383 0.000 0.982 414 G CA 0.601 45.557 45.100 -0.239 0.000 0.632 414 G HN 0.416 nan 8.290 nan 0.000 0.529 415 Y N -1.097 119.048 120.300 -0.258 0.000 2.301 415 Y HA 0.332 5.227 4.550 0.575 0.000 0.295 415 Y C 1.691 177.306 175.900 -0.475 0.000 1.126 415 Y CA 0.851 58.640 58.100 -0.519 0.000 1.154 415 Y CB 0.050 37.937 38.460 -0.954 0.000 1.075 415 Y HN 0.295 nan 8.280 nan 0.000 0.534 416 W N 3.416 124.853 121.300 0.228 0.000 1.738 416 W HA 0.376 5.385 4.660 0.582 0.000 0.399 416 W C -0.051 176.556 176.519 0.147 0.000 0.744 416 W CA -0.382 57.056 57.345 0.155 0.000 1.695 416 W CB -0.069 29.444 29.460 0.087 0.000 1.820 416 W HN -0.166 nan 8.180 nan 0.000 0.262 417 I N -1.657 119.094 120.570 0.303 0.000 3.145 417 I HA 0.615 5.130 4.170 0.575 0.000 0.313 417 I C -0.467 175.797 176.117 0.246 0.000 1.122 417 I CA -1.151 60.278 61.300 0.214 0.000 0.987 417 I CB 1.911 39.977 38.000 0.110 0.000 1.236 417 I HN -0.288 nan 8.210 nan 0.000 0.453 418 T N 2.828 117.488 114.554 0.177 0.000 2.875 418 T HA 0.171 4.866 4.350 0.575 0.000 0.307 418 T C 1.196 175.974 174.700 0.130 0.000 1.013 418 T CA -0.342 61.859 62.100 0.169 0.000 0.970 418 T CB -0.337 68.605 68.868 0.122 0.000 0.986 418 T HN 0.790 nan 8.240 nan 0.000 0.536 419 C N 2.043 121.424 119.300 0.134 0.000 2.448 419 C HA 0.256 5.061 4.460 0.575 0.000 0.280 419 C C 1.206 176.260 174.990 0.108 0.000 1.398 419 C CA -0.471 58.589 59.018 0.070 0.000 1.774 419 C CB -1.880 25.806 27.740 -0.090 0.000 1.888 419 C HN 0.946 nan 8.230 nan 0.000 0.519 420 C N -4.584 114.776 119.300 0.100 0.000 3.306 420 C HA 0.577 5.382 4.460 0.575 0.000 0.335 420 C C -2.062 172.960 174.990 0.052 0.000 1.382 420 C CA -0.933 58.122 59.018 0.061 0.000 1.254 420 C CB 0.175 27.952 27.740 0.061 0.000 1.555 420 C HN 0.050 nan 8.230 nan 0.000 0.463 421 P HA -0.090 nan 4.420 nan 0.000 0.217 421 P C 1.276 178.597 177.300 0.035 0.000 1.148 421 P CA 2.923 66.037 63.100 0.023 0.000 0.828 421 P CB 0.021 31.722 31.700 0.002 0.000 0.783 422 T N -5.734 108.845 114.554 0.040 0.000 3.145 422 T HA 0.121 4.816 4.350 0.575 0.000 0.255 422 T C 0.548 175.290 174.700 0.070 0.000 1.039 422 T CA -0.501 61.626 62.100 0.046 0.000 0.928 422 T CB -1.440 67.448 68.868 0.034 0.000 1.029 422 T HN 0.033 nan 8.240 nan 0.000 0.554 423 C N 4.373 123.731 119.300 0.096 0.000 2.633 423 C HA 0.331 5.136 4.460 0.575 0.000 0.415 423 C C 0.814 175.879 174.990 0.125 0.000 1.393 423 C CA -0.108 58.996 59.018 0.143 0.000 1.700 423 C CB -0.714 27.143 27.740 0.195 0.000 2.541 423 C HN 0.694 nan 8.230 nan 0.000 0.603 424 D N 4.747 125.218 120.400 0.118 0.000 2.819 424 D HA 0.118 5.103 4.640 0.575 0.000 0.326 424 D C -0.419 175.951 176.300 0.117 0.000 1.408 424 D CA -0.182 53.878 54.000 0.100 0.000 0.811 424 D CB -0.230 40.610 40.800 0.066 0.000 1.148 424 D HN 0.346 nan 8.370 nan 0.000 0.457 425 V N 1.127 121.120 119.914 0.132 0.000 2.406 425 V HA 0.345 4.810 4.120 0.575 0.000 0.272 425 V C -0.325 175.908 176.094 0.231 0.000 1.043 425 V CA -0.181 62.200 62.300 0.134 0.000 0.915 425 V CB 1.410 33.086 31.823 -0.245 0.000 0.988 425 V HN 0.224 nan 8.190 nan 0.000 0.466 426 D N 3.693 124.260 120.400 0.277 0.000 2.863 426 D HA 0.241 5.226 4.640 0.575 0.000 0.245 426 D C 0.694 177.068 176.300 0.124 0.000 1.211 426 D CA -0.612 53.511 54.000 0.203 0.000 0.888 426 D CB 2.082 42.951 40.800 0.116 0.000 1.483 426 D HN 0.427 nan 8.370 nan 0.000 0.533 427 I N 3.504 123.951 120.570 -0.205 0.000 2.502 427 I HA -0.250 4.265 4.170 0.575 0.000 0.258 427 I C 1.027 176.953 176.117 -0.318 0.000 1.172 427 I CA 0.995 61.803 61.300 -0.821 0.000 1.430 427 I CB 0.186 37.326 38.000 -1.433 0.000 1.086 427 I HN 0.302 nan 8.210 nan 0.000 0.440 428 N N 0.075 118.686 118.700 -0.148 0.000 2.409 428 N HA -0.068 5.016 4.740 0.575 0.000 0.179 428 N C 1.525 177.032 175.510 -0.004 0.000 1.032 428 N CA 1.753 54.760 53.050 -0.073 0.000 0.898 428 N CB 0.068 38.524 38.487 -0.051 0.000 0.971 428 N HN 0.548 nan 8.380 nan 0.000 0.441 429 T N -4.944 109.642 114.554 0.052 0.000 2.975 429 T HA 0.065 4.760 4.350 0.575 0.000 0.261 429 T C 0.232 175.005 174.700 0.121 0.000 0.984 429 T CA -0.596 61.544 62.100 0.067 0.000 0.911 429 T CB -0.073 68.827 68.868 0.054 0.000 1.127 429 T HN 0.146 nan 8.240 nan 0.000 0.514 430 W N 3.822 125.140 121.300 0.030 0.000 2.170 430 W HA 0.423 5.424 4.660 0.568 0.000 0.342 430 W C -0.370 176.197 176.519 0.080 0.000 1.294 430 W CA 0.078 57.480 57.345 0.094 0.000 1.246 430 W CB 0.671 30.287 29.460 0.261 0.000 1.156 430 W HN 0.288 nan 8.180 nan 0.000 0.572 431 V N 3.645 122.955 119.914 -1.007 0.000 2.971 431 V HA 0.609 5.074 4.120 0.575 0.000 0.309 431 V C -2.615 172.546 176.094 -1.554 0.000 1.130 431 V CA -3.133 58.569 62.300 -0.997 0.000 0.964 431 V CB 1.454 33.017 31.823 -0.433 0.000 1.029 431 V HN 0.509 nan 8.190 nan 0.000 0.427 432 P HA 0.227 nan 4.420 nan 0.000 0.266 432 P C -0.597 176.557 177.300 -0.245 0.000 1.195 432 P CA 0.455 63.225 63.100 -0.549 0.000 0.768 432 P CB 0.341 31.934 31.700 -0.180 0.000 0.838 433 F N 2.178 121.988 119.950 -0.233 0.000 2.496 433 F HA 0.306 5.173 4.527 0.565 0.000 0.274 433 F C -0.016 175.625 175.800 -0.265 0.000 0.924 433 F CA 0.159 57.981 58.000 -0.297 0.000 1.147 433 F CB 0.036 38.784 39.000 -0.420 0.000 0.969 433 F HN 0.150 nan 8.300 nan 0.000 0.749 434 Y N 1.328 121.669 120.300 0.067 0.000 2.335 434 Y HA 0.233 5.131 4.550 0.580 0.000 0.323 434 Y C 1.965 177.854 175.900 -0.019 0.000 1.224 434 Y CA 0.148 58.231 58.100 -0.028 0.000 1.241 434 Y CB 1.171 39.713 38.460 0.136 0.000 1.235 434 Y HN 0.088 nan 8.280 nan 0.000 0.492 435 S N -1.507 114.261 115.700 0.114 0.000 2.469 435 S HA -0.168 4.647 4.470 0.575 0.000 0.238 435 S C 1.392 176.048 174.600 0.094 0.000 0.998 435 S CA 1.343 59.580 58.200 0.061 0.000 0.957 435 S CB -0.848 62.370 63.200 0.029 0.000 0.764 435 S HN 0.873 nan 8.310 nan 0.000 0.514 436 T N -1.374 113.264 114.554 0.141 0.000 3.081 436 T HA 0.268 4.963 4.350 0.575 0.000 0.250 436 T C 0.277 175.065 174.700 0.147 0.000 1.100 436 T CA -0.363 61.806 62.100 0.115 0.000 1.038 436 T CB -0.247 68.671 68.868 0.084 0.000 0.962 436 T HN 0.474 nan 8.240 nan 0.000 0.516 437 E N 0.421 120.755 120.200 0.224 0.000 2.313 437 E HA 0.557 5.252 4.350 0.575 0.000 0.272 437 E C 0.129 176.875 176.600 0.243 0.000 1.038 437 E CA -0.421 56.150 56.400 0.285 0.000 0.863 437 E CB 1.770 31.772 29.700 0.504 0.000 1.060 437 E HN 0.208 nan 8.360 nan 0.000 0.402 438 L N 1.374 122.741 121.223 0.240 0.000 3.414 438 L HA 0.102 4.787 4.340 0.575 0.000 0.172 438 L C 1.143 178.201 176.870 0.313 0.000 1.268 438 L CA -0.036 54.922 54.840 0.197 0.000 0.871 438 L CB -0.008 42.108 42.059 0.096 0.000 1.470 438 L HN 0.506 nan 8.230 nan 0.000 0.600 439 N N -0.576 118.244 118.700 0.200 0.000 2.197 439 N HA 0.128 5.212 4.740 0.575 0.000 0.228 439 N C -0.457 175.002 175.510 -0.084 0.000 1.212 439 N CA -0.186 53.002 53.050 0.230 0.000 0.883 439 N CB 0.603 39.167 38.487 0.129 0.000 1.107 439 N HN 0.172 nan 8.380 nan 0.000 0.519 440 K N 1.078 121.277 120.400 -0.336 0.000 2.422 440 K HA 0.468 5.132 4.320 0.575 0.000 0.251 440 K C -2.891 173.294 176.600 -0.692 0.000 0.933 440 K CA -1.878 53.938 56.287 -0.785 0.000 0.798 440 K CB 2.830 34.742 32.500 -0.980 0.000 1.238 440 K HN -0.024 nan 8.250 nan 0.000 0.428 441 P HA 0.050 nan 4.420 nan 0.000 0.276 441 P C -0.834 176.549 177.300 0.138 0.000 1.230 441 P CA -0.298 62.658 63.100 -0.239 0.000 0.776 441 P CB 1.035 32.439 31.700 -0.493 0.000 0.888 442 A N 4.761 127.758 122.820 0.296 0.000 2.462 442 A HA 0.469 5.133 4.320 0.575 0.000 0.243 442 A C 0.348 178.038 177.584 0.177 0.000 1.076 442 A CA 0.128 52.278 52.037 0.188 0.000 0.773 442 A CB -0.300 18.724 19.000 0.040 0.000 1.010 442 A HN 0.582 nan 8.150 nan 0.000 0.493 443 M N 1.383 121.054 119.600 0.117 0.000 2.593 443 M HA 0.611 5.436 4.480 0.575 0.000 0.290 443 M C -0.807 175.606 176.300 0.188 0.000 1.244 443 M CA -0.287 55.093 55.300 0.135 0.000 0.857 443 M CB 2.384 35.018 32.600 0.056 0.000 1.738 443 M HN 0.702 nan 8.290 nan 0.000 0.461 444 I N 0.458 121.110 120.570 0.137 0.000 2.769 444 I HA 0.449 4.963 4.170 0.575 0.000 0.298 444 I C -1.841 174.146 176.117 -0.216 0.000 1.128 444 I CA -0.730 60.538 61.300 -0.054 0.000 1.031 444 I CB 2.256 40.017 38.000 -0.397 0.000 1.235 444 I HN 0.721 nan 8.210 nan 0.000 0.423 445 Y N 7.138 126.997 120.300 -0.736 0.000 2.336 445 Y HA 0.371 5.265 4.550 0.572 0.000 0.335 445 Y C -0.278 175.297 175.900 -0.543 0.000 1.046 445 Y CA -0.319 57.102 58.100 -1.132 0.000 1.198 445 Y CB 1.021 38.568 38.460 -1.522 0.000 1.182 445 Y HN 0.654 nan 8.280 nan 0.000 0.502 446 C N 5.348 123.975 119.300 -1.122 0.000 2.307 446 C HA 0.403 5.208 4.460 0.575 0.000 0.340 446 C C 0.965 175.274 174.990 -1.135 0.000 1.275 446 C CA -0.309 58.206 59.018 -0.838 0.000 1.811 446 C CB -0.221 27.123 27.740 -0.659 0.000 2.372 446 C HN 0.996 nan 8.230 nan 0.000 0.531 447 S N 2.399 117.546 115.700 -0.922 0.000 2.650 447 S HA -0.001 4.814 4.470 0.575 0.000 0.219 447 S C 0.331 174.756 174.600 -0.291 0.000 0.960 447 S CA 0.104 57.909 58.200 -0.659 0.000 0.925 447 S CB -0.776 62.067 63.200 -0.595 0.000 0.775 447 S HN 0.926 nan 8.310 nan 0.000 0.525 448 H N 1.691 120.619 119.070 -0.237 0.000 2.964 448 H HA 0.418 5.317 4.556 0.572 0.000 0.328 448 H C 1.330 176.575 175.328 -0.138 0.000 1.030 448 H CA 1.042 57.057 56.048 -0.055 0.000 1.445 448 H CB -0.264 29.379 29.762 -0.197 0.000 1.449 448 H HN 0.224 nan 8.280 nan 0.000 0.581 449 G N 4.765 113.124 108.800 -0.735 0.000 2.651 449 G HA2 -0.409 3.896 3.960 0.575 0.000 0.315 449 G HA3 -0.409 3.896 3.960 0.575 0.000 0.315 449 G C 0.795 175.559 174.900 -0.227 0.000 1.258 449 G CA 0.627 45.410 45.100 -0.529 0.000 1.002 449 G HN 0.721 nan 8.290 nan 0.000 0.551 450 D N 3.031 123.340 120.400 -0.151 0.000 2.349 450 D HA 0.405 5.389 4.640 0.575 0.000 0.224 450 D C 1.464 177.772 176.300 0.012 0.000 1.029 450 D CA 1.904 55.876 54.000 -0.046 0.000 0.879 450 D CB -0.246 40.541 40.800 -0.022 0.000 0.906 450 D HN 1.700 nan 8.370 nan 0.000 0.528 451 G N 1.134 109.904 108.800 -0.050 0.000 2.730 451 G HA2 -0.035 4.269 3.960 0.575 0.000 0.686 451 G HA3 -0.035 4.269 3.960 0.575 0.000 0.686 451 G C -0.604 174.317 174.900 0.036 0.000 1.343 451 G CA -0.314 44.704 45.100 -0.136 0.000 0.826 451 G HN 0.616 nan 8.290 nan 0.000 0.582 452 H N -2.955 115.901 119.070 -0.357 0.000 2.969 452 H HA 0.622 5.528 4.556 0.584 0.000 0.304 452 H C -1.497 173.708 175.328 -0.206 0.000 1.400 452 H CA -1.459 54.538 56.048 -0.087 0.000 1.182 452 H CB 0.347 30.115 29.762 0.010 0.000 1.865 452 H HN 0.821 nan 8.280 nan 0.000 0.512 453 W N 2.089 123.341 121.300 -0.081 0.000 2.551 453 W HA 0.576 5.589 4.660 0.588 0.000 0.330 453 W C -0.611 175.788 176.519 -0.200 0.000 1.063 453 W CA -0.615 56.631 57.345 -0.164 0.000 1.222 453 W CB 2.168 31.551 29.460 -0.128 0.000 1.349 453 W HN 0.641 nan 8.180 nan 0.000 0.536 454 V N -0.881 119.029 119.914 -0.006 0.000 2.914 454 V HA 0.544 5.009 4.120 0.575 0.000 0.314 454 V C -0.688 175.368 176.094 -0.064 0.000 1.084 454 V CA -1.546 60.718 62.300 -0.060 0.000 0.963 454 V CB 1.350 33.188 31.823 0.025 0.000 1.025 454 V HN 0.583 nan 8.190 nan 0.000 0.432 455 H N 2.086 121.216 119.070 0.099 0.000 2.722 455 H HA 0.575 5.474 4.556 0.573 0.000 0.328 455 H C 1.340 176.741 175.328 0.120 0.000 1.067 455 H CA 0.332 56.442 56.048 0.103 0.000 1.447 455 H CB 1.848 31.679 29.762 0.116 0.000 1.469 455 H HN 1.000 nan 8.280 nan 0.000 0.544 456 A N 3.028 125.994 122.820 0.243 0.000 1.908 456 A HA -0.253 4.412 4.320 0.575 0.000 0.218 456 A C 2.134 179.906 177.584 0.313 0.000 1.181 456 A CA 1.604 53.749 52.037 0.180 0.000 0.627 456 A CB -0.388 18.621 19.000 0.014 0.000 0.818 456 A HN 0.868 nan 8.150 nan 0.000 0.445 457 Q N -1.163 118.877 119.800 0.399 0.000 2.124 457 Q HA -0.186 4.499 4.340 0.575 0.000 0.202 457 Q C 2.149 178.208 176.000 0.098 0.000 0.977 457 Q CA 1.649 57.555 55.803 0.171 0.000 0.850 457 Q CB -0.347 28.390 28.738 -0.001 0.000 0.901 457 Q HN 0.773 nan 8.270 nan 0.000 0.429 458 C N 0.073 119.476 119.300 0.172 0.000 2.437 458 C HA -0.022 4.783 4.460 0.575 0.000 0.283 458 C C 2.028 177.091 174.990 0.122 0.000 1.424 458 C CA 0.308 59.412 59.018 0.144 0.000 1.782 458 C CB -0.492 27.376 27.740 0.214 0.000 1.833 458 C HN 0.508 nan 8.230 nan 0.000 0.532 459 M N -0.041 119.644 119.600 0.142 0.000 2.428 459 M HA 0.098 4.923 4.480 0.575 0.000 0.239 459 M C 0.363 176.742 176.300 0.131 0.000 1.121 459 M CA 0.699 56.086 55.300 0.144 0.000 1.019 459 M CB -1.033 31.680 32.600 0.189 0.000 1.485 459 M HN 0.292 nan 8.290 nan 0.000 0.484 460 D N 1.484 121.950 120.400 0.111 0.000 2.870 460 D HA -0.166 4.819 4.640 0.575 0.000 0.228 460 D C -0.410 175.981 176.300 0.151 0.000 1.147 460 D CA 0.534 54.592 54.000 0.097 0.000 0.757 460 D CB -1.227 39.617 40.800 0.074 0.000 1.091 460 D HN 0.353 nan 8.370 nan 0.000 0.429 461 L N 1.064 122.410 121.223 0.205 0.000 2.319 461 L HA 0.182 4.867 4.340 0.575 0.000 0.280 461 L C 1.315 178.401 176.870 0.359 0.000 1.099 461 L CA 0.067 55.043 54.840 0.228 0.000 0.828 461 L CB 0.759 42.911 42.059 0.156 0.000 1.150 461 L HN -0.112 nan 8.230 nan 0.000 0.442 462 E N 1.734 122.106 120.200 0.287 0.000 2.374 462 E HA -0.032 4.663 4.350 0.575 0.000 0.260 462 E C 0.701 177.520 176.600 0.365 0.000 1.101 462 E CA -0.191 56.408 56.400 0.331 0.000 0.907 462 E CB 1.206 31.024 29.700 0.196 0.000 1.014 462 E HN 0.587 nan 8.360 nan 0.000 0.427 463 E N 2.377 122.813 120.200 0.393 0.000 2.049 463 E HA -0.305 4.390 4.350 0.575 0.000 0.198 463 E C 1.973 178.664 176.600 0.151 0.000 1.007 463 E CA 2.094 58.689 56.400 0.326 0.000 0.809 463 E CB 0.029 29.877 29.700 0.247 0.000 0.749 463 E HN 0.522 nan 8.360 nan 0.000 0.450 464 R N -0.339 120.230 120.500 0.115 0.000 2.105 464 R HA -0.113 4.572 4.340 0.575 0.000 0.239 464 R C 2.165 178.521 176.300 0.094 0.000 1.135 464 R CA 1.885 58.033 56.100 0.080 0.000 0.967 464 R CB -0.855 29.475 30.300 0.050 0.000 0.861 464 R HN 0.083 nan 8.270 nan 0.000 0.442 465 T N 1.618 116.235 114.554 0.106 0.000 2.770 465 T HA -0.052 4.643 4.350 0.575 0.000 0.263 465 T C 1.744 176.500 174.700 0.094 0.000 1.039 465 T CA 1.104 63.273 62.100 0.115 0.000 1.142 465 T CB -0.190 68.748 68.868 0.116 0.000 0.868 465 T HN 0.124 nan 8.240 nan 0.000 0.435 466 L N 1.256 122.503 121.223 0.041 0.000 2.017 466 L HA -0.043 4.642 4.340 0.575 0.000 0.208 466 L C 2.032 178.871 176.870 -0.052 0.000 1.073 466 L CA 1.537 56.334 54.840 -0.071 0.000 0.745 466 L CB -0.609 41.315 42.059 -0.226 0.000 0.894 466 L HN 0.153 nan 8.230 nan 0.000 0.432 467 I N -0.832 119.736 120.570 -0.003 0.000 2.286 467 I HA -0.282 4.233 4.170 0.575 0.000 0.248 467 I C 2.527 178.675 176.117 0.051 0.000 1.115 467 I CA 1.523 62.833 61.300 0.016 0.000 1.392 467 I CB -1.667 36.357 38.000 0.040 0.000 1.065 467 I HN 0.454 nan 8.210 nan 0.000 0.418 468 H N 1.151 120.218 119.070 -0.006 0.000 2.353 468 H HA -0.081 4.801 4.556 0.544 0.000 0.300 468 H C 2.217 177.544 175.328 -0.001 0.000 1.090 468 H CA 1.629 57.680 56.048 0.004 0.000 1.327 468 H CB -0.193 29.580 29.762 0.018 0.000 1.383 468 H HN 0.194 nan 8.280 nan 0.000 0.508 469 L N -0.135 121.070 121.223 -0.030 0.000 2.083 469 L HA -0.167 4.518 4.340 0.575 0.000 0.209 469 L C 2.702 179.506 176.870 -0.111 0.000 1.083 469 L CA 1.504 56.289 54.840 -0.092 0.000 0.752 469 L CB -0.505 41.506 42.059 -0.080 0.000 0.899 469 L HN 0.442 nan 8.230 nan 0.000 0.433 470 S N -0.940 114.708 115.700 -0.087 0.000 2.428 470 S HA -0.144 4.670 4.470 0.575 0.000 0.230 470 S C 1.573 176.136 174.600 -0.061 0.000 1.014 470 S CA 0.821 58.982 58.200 -0.066 0.000 0.957 470 S CB -0.265 62.906 63.200 -0.048 0.000 0.784 470 S HN 0.506 nan 8.310 nan 0.000 0.499 471 E N 1.183 121.335 120.200 -0.079 0.000 2.442 471 E HA 0.221 4.916 4.350 0.575 0.000 0.195 471 E C 1.088 177.627 176.600 -0.102 0.000 1.030 471 E CA 0.193 56.551 56.400 -0.070 0.000 0.869 471 E CB 0.126 29.800 29.700 -0.043 0.000 0.857 471 E HN 0.647 nan 8.360 nan 0.000 0.505 472 G N 0.730 109.436 108.800 -0.156 0.000 2.552 472 G HA2 0.207 4.512 3.960 0.575 0.000 0.318 472 G HA3 0.207 4.512 3.960 0.575 0.000 0.318 472 G C 0.423 175.273 174.900 -0.083 0.000 1.240 472 G CA -0.346 44.665 45.100 -0.148 0.000 1.002 472 G HN 0.107 nan 8.290 nan 0.000 0.493 473 S N -0.783 114.882 115.700 -0.058 0.000 2.593 473 S HA 0.178 4.993 4.470 0.575 0.000 0.236 473 S C 0.294 174.882 174.600 -0.019 0.000 0.991 473 S CA -0.646 57.534 58.200 -0.033 0.000 0.963 473 S CB -0.157 63.029 63.200 -0.022 0.000 0.865 473 S HN 0.367 nan 8.310 nan 0.000 0.488 474 N N 2.891 121.581 118.700 -0.018 0.000 2.508 474 N HA 0.258 5.343 4.740 0.575 0.000 0.264 474 N C -0.129 175.392 175.510 0.018 0.000 1.216 474 N CA 0.084 53.142 53.050 0.014 0.000 0.943 474 N CB 0.494 39.001 38.487 0.034 0.000 1.113 474 N HN 0.412 nan 8.380 nan 0.000 0.447 475 K N 0.671 121.086 120.400 0.025 0.000 2.138 475 K HA 0.199 4.863 4.320 0.575 0.000 0.251 475 K C -0.707 175.881 176.600 -0.019 0.000 1.015 475 K CA -0.272 55.993 56.287 -0.037 0.000 0.917 475 K CB 0.686 33.138 32.500 -0.081 0.000 1.021 475 K HN 0.519 nan 8.250 nan 0.000 0.485 476 Y N 0.762 120.871 120.300 -0.319 0.000 2.477 476 Y HA 0.331 4.911 4.550 0.050 0.000 0.347 476 Y C -1.726 173.866 175.900 -0.514 0.000 0.981 476 Y CA -0.902 57.041 58.100 -0.263 0.000 1.033 476 Y CB 1.154 39.499 38.460 -0.192 0.000 1.245 476 Y HN 0.430 nan 8.280 nan 0.000 0.455 477 Y N 5.168 124.960 120.300 -0.847 0.000 2.350 477 Y HA 0.433 5.313 4.550 0.551 0.000 0.338 477 Y C 0.505 175.812 175.900 -0.989 0.000 0.961 477 Y CA -1.079 56.640 58.100 -0.635 0.000 1.100 477 Y CB 0.964 39.246 38.460 -0.297 0.000 1.179 477 Y HN 0.965 nan 8.280 nan 0.000 0.454 478 C N 1.017 120.038 119.300 -0.465 0.000 2.705 478 C HA 0.122 4.927 4.460 0.575 0.000 0.348 478 C C 1.678 176.584 174.990 -0.140 0.000 1.386 478 C CA -0.380 58.504 59.018 -0.222 0.000 2.361 478 C CB 0.057 27.817 27.740 0.034 0.000 2.486 478 C HN 1.041 nan 8.230 nan 0.000 0.728 479 N N -0.031 118.640 118.700 -0.049 0.000 2.205 479 N HA -0.159 4.926 4.740 0.575 0.000 0.186 479 N C 1.768 177.206 175.510 -0.120 0.000 1.015 479 N CA 1.694 54.713 53.050 -0.052 0.000 0.862 479 N CB -0.133 38.353 38.487 -0.001 0.000 0.986 479 N HN 0.776 nan 8.380 nan 0.000 0.429 480 E N -0.293 119.774 120.200 -0.222 0.000 2.158 480 E HA -0.090 4.604 4.350 0.575 0.000 0.191 480 E C 0.889 177.221 176.600 -0.447 0.000 0.982 480 E CA 0.855 57.021 56.400 -0.391 0.000 0.823 480 E CB 0.175 29.487 29.700 -0.647 0.000 0.766 480 E HN 0.606 nan 8.360 nan 0.000 0.468 481 H N -1.751 117.231 119.070 -0.147 0.000 2.874 481 H HA 0.102 4.999 4.556 0.568 0.000 0.264 481 H C 1.732 176.975 175.328 -0.142 0.000 1.007 481 H CA -0.119 55.780 56.048 -0.248 0.000 1.207 481 H CB 0.889 30.419 29.762 -0.387 0.000 1.487 481 H HN -0.055 nan 8.280 nan 0.000 0.505 482 V N 0.950 120.856 119.914 -0.014 0.000 2.720 482 V HA -0.202 4.263 4.120 0.575 0.000 0.256 482 V C 1.446 177.474 176.094 -0.110 0.000 1.082 482 V CA 1.854 64.110 62.300 -0.074 0.000 1.101 482 V CB -0.147 31.629 31.823 -0.079 0.000 0.693 482 V HN 0.503 nan 8.190 nan 0.000 0.479 483 Q N -0.362 119.391 119.800 -0.079 0.000 2.365 483 Q HA 0.263 4.948 4.340 0.575 0.000 0.203 483 Q C 0.160 176.122 176.000 -0.064 0.000 0.929 483 Q CA 0.015 55.776 55.803 -0.070 0.000 0.948 483 Q CB 0.298 29.003 28.738 -0.054 0.000 1.043 483 Q HN 0.580 nan 8.270 nan 0.000 0.505 484 I N 1.326 121.858 120.570 -0.064 0.000 2.342 484 I HA 0.193 4.708 4.170 0.575 0.000 0.291 484 I C 0.348 176.431 176.117 -0.056 0.000 1.010 484 I CA -0.802 60.476 61.300 -0.037 0.000 1.308 484 I CB 1.113 39.115 38.000 0.004 0.000 1.400 484 I HN -0.014 nan 8.210 nan 0.000 0.488 485 A N 7.748 130.541 122.820 -0.044 0.000 2.565 485 A HA 0.141 4.806 4.320 0.575 0.000 0.237 485 A C 0.246 177.796 177.584 -0.056 0.000 1.053 485 A CA 0.185 52.189 52.037 -0.054 0.000 0.755 485 A CB 0.016 18.994 19.000 -0.036 0.000 0.980 485 A HN 0.745 nan 8.150 nan 0.000 0.506 486 R N 2.217 122.667 120.500 -0.082 0.000 2.272 486 R HA 0.452 5.137 4.340 0.575 0.000 0.323 486 R C 0.358 176.625 176.300 -0.054 0.000 1.002 486 R CA -0.064 55.989 56.100 -0.079 0.000 0.900 486 R CB 1.425 31.642 30.300 -0.138 0.000 1.151 486 R HN 0.866 nan 8.270 nan 0.000 0.507 487 A N 0.000 122.797 122.820 -0.038 0.000 2.254 487 A HA 0.000 4.665 4.320 0.575 0.000 0.244 487 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 487 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 487 A HN 0.000 nan 8.150 nan 0.000 0.486