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 1rpy_1_A DATA FIRST_RESID 403 DATA SEQUENCE ELSDYPWFHG TLSRVKAAQL VLAGGPRSHG LFVIRQSETR PGECVLTFNF DATA SEQUENCE QGKAKHLRLX XXXHGQCHVQ HLWFQSVFDX LRHFHT 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 403 E HA 0.000 nan 4.350 nan 0.000 0.291 403 E C 0.000 176.610 176.600 0.016 0.000 1.382 403 E CA 0.000 56.495 56.400 0.159 0.000 0.976 403 E CB 0.000 29.750 29.700 0.084 0.000 0.812 404 L N 1.811 122.987 121.223 -0.079 0.000 2.167 404 L HA -0.339 4.004 4.340 0.005 0.000 0.241 404 L C 2.422 178.976 176.870 -0.526 0.000 1.123 404 L CA 3.309 57.851 54.840 -0.497 0.000 0.849 404 L CB -1.103 40.556 42.059 -0.666 0.000 0.947 404 L HN 0.854 nan 8.230 nan 0.000 0.449 405 S N -1.608 113.837 115.700 -0.425 0.000 2.465 405 S HA -0.187 4.286 4.470 0.005 0.000 0.241 405 S C 1.548 176.050 174.600 -0.165 0.000 1.000 405 S CA 1.437 59.537 58.200 -0.166 0.000 0.964 405 S CB -0.639 62.520 63.200 -0.068 0.000 0.763 405 S HN 0.651 nan 8.310 nan 0.000 0.512 406 D N -0.408 119.825 120.400 -0.278 0.000 2.347 406 D HA 0.053 4.696 4.640 0.005 0.000 0.213 406 D C -0.380 175.589 176.300 -0.551 0.000 0.985 406 D CA 0.406 54.176 54.000 -0.383 0.000 0.879 406 D CB 0.011 40.546 40.800 -0.442 0.000 0.919 406 D HN 0.489 nan 8.370 nan 0.000 0.526 407 Y N 1.027 120.990 120.300 -0.562 0.000 2.308 407 Y HA 0.156 4.709 4.550 0.005 0.000 0.329 407 Y C -1.105 174.252 175.900 -0.905 0.000 1.111 407 Y CA -2.083 55.470 58.100 -0.911 0.000 1.179 407 Y CB 0.892 38.271 38.460 -1.802 0.000 1.201 407 Y HN -0.154 nan 8.280 nan 0.000 0.483 408 P HA -0.165 nan 4.420 nan 0.000 0.222 408 P C 0.826 177.753 177.300 -0.622 0.000 1.147 408 P CA 1.597 64.369 63.100 -0.547 0.000 0.790 408 P CB 0.069 31.546 31.700 -0.372 0.000 0.780 409 W N -1.869 119.093 121.300 -0.563 0.000 3.256 409 W HA 0.276 4.940 4.660 0.006 0.000 0.269 409 W C -0.133 176.376 176.519 -0.016 0.000 1.310 409 W CA -0.743 56.318 57.345 -0.474 0.000 1.673 409 W CB -1.058 27.932 29.460 -0.785 0.000 1.115 409 W HN -0.199 nan 8.180 nan 0.000 0.686 410 F N 3.059 122.838 119.950 -0.286 0.000 2.410 410 F HA 0.328 4.858 4.527 0.005 0.000 0.349 410 F C 0.587 176.331 175.800 -0.093 0.000 1.117 410 F CA -0.940 57.012 58.000 -0.080 0.000 1.104 410 F CB 0.574 39.381 39.000 -0.321 0.000 1.122 410 F HN -0.045 nan 8.300 nan 0.000 0.483 411 H N 5.390 123.943 119.070 -0.861 0.000 2.505 411 H HA 0.218 4.777 4.556 0.005 0.000 0.260 411 H C 1.366 176.242 175.328 -0.754 0.000 1.168 411 H CA -0.027 55.651 56.048 -0.617 0.000 0.945 411 H CB 0.287 29.868 29.762 -0.302 0.000 1.800 411 H HN 0.976 nan 8.280 nan 0.000 0.586 412 G N 1.879 109.878 108.800 -1.336 0.000 2.679 412 G HA2 -0.522 3.441 3.960 0.005 0.000 0.373 412 G HA3 -0.522 3.441 3.960 0.005 0.000 0.373 412 G C 1.672 176.428 174.900 -0.241 0.000 1.114 412 G CA 2.231 46.956 45.100 -0.625 0.000 0.898 412 G HN 0.487 nan 8.290 nan 0.000 0.648 413 T N -0.594 113.900 114.554 -0.100 0.000 3.163 413 T HA 0.290 4.643 4.350 0.005 0.000 0.260 413 T C 1.290 175.965 174.700 -0.042 0.000 1.156 413 T CA 0.955 63.031 62.100 -0.040 0.000 1.072 413 T CB -0.080 68.780 68.868 -0.014 0.000 0.937 413 T HN 0.844 nan 8.240 nan 0.000 0.528 414 L N 4.180 125.365 121.223 -0.063 0.000 2.678 414 L HA 0.091 4.434 4.340 0.005 0.000 0.285 414 L C 0.730 177.585 176.870 -0.027 0.000 1.233 414 L CA -0.048 54.769 54.840 -0.038 0.000 0.920 414 L CB -0.213 41.819 42.059 -0.045 0.000 1.176 414 L HN 0.514 nan 8.230 nan 0.000 0.495 415 S N 4.849 120.539 115.700 -0.016 0.000 2.593 415 S HA 0.226 4.699 4.470 0.005 0.000 0.269 415 S C 1.273 175.867 174.600 -0.010 0.000 1.334 415 S CA 0.022 58.214 58.200 -0.014 0.000 1.015 415 S CB 0.847 64.040 63.200 -0.013 0.000 0.912 415 S HN 0.806 nan 8.310 nan 0.000 0.541 416 R N 0.409 120.890 120.500 -0.030 0.000 2.094 416 R HA -0.101 4.242 4.340 0.005 0.000 0.239 416 R C 1.973 178.280 176.300 0.012 0.000 1.137 416 R CA 1.952 58.018 56.100 -0.056 0.000 0.943 416 R CB -0.902 29.290 30.300 -0.181 0.000 0.850 416 R HN 0.645 nan 8.270 nan 0.000 0.433 417 V N 1.361 121.272 119.914 -0.006 0.000 2.287 417 V HA -0.275 3.848 4.120 0.005 0.000 0.248 417 V C 2.468 178.578 176.094 0.026 0.000 1.053 417 V CA 2.190 64.500 62.300 0.016 0.000 1.027 417 V CB -0.495 31.329 31.823 0.001 0.000 0.646 417 V HN 0.420 nan 8.190 nan 0.000 0.447 418 K N -0.262 120.146 120.400 0.012 0.000 2.211 418 K HA -0.104 4.219 4.320 0.005 0.000 0.203 418 K C 2.101 178.703 176.600 0.003 0.000 1.050 418 K CA 1.248 57.539 56.287 0.006 0.000 0.945 418 K CB -0.203 32.297 32.500 -0.001 0.000 0.732 418 K HN 0.453 nan 8.250 nan 0.000 0.451 419 A N 0.941 123.770 122.820 0.014 0.000 1.897 419 A HA -0.028 4.295 4.320 0.005 0.000 0.215 419 A C 2.280 179.877 177.584 0.022 0.000 1.181 419 A CA 1.533 53.570 52.037 0.000 0.000 0.620 419 A CB -0.620 18.404 19.000 0.040 0.000 0.821 419 A HN 0.423 nan 8.150 nan 0.000 0.443 420 A N -0.509 122.358 122.820 0.077 0.000 1.877 420 A HA -0.229 4.094 4.320 0.005 0.000 0.216 420 A C 2.225 179.818 177.584 0.013 0.000 1.186 420 A CA 1.833 53.897 52.037 0.044 0.000 0.620 420 A CB -0.660 18.404 19.000 0.107 0.000 0.822 420 A HN 0.669 nan 8.150 nan 0.000 0.443 421 Q N -0.463 119.348 119.800 0.018 0.000 2.061 421 Q HA -0.195 4.148 4.340 0.005 0.000 0.204 421 Q C 2.070 178.071 176.000 0.002 0.000 0.984 421 Q CA 1.804 57.612 55.803 0.009 0.000 0.846 421 Q CB -0.277 28.466 28.738 0.009 0.000 0.902 421 Q HN 0.676 nan 8.270 nan 0.000 0.421 422 L N 0.510 121.730 121.223 -0.005 0.000 1.989 422 L HA -0.170 4.173 4.340 0.005 0.000 0.211 422 L C 2.431 179.301 176.870 0.000 0.000 1.071 422 L CA 1.771 56.605 54.840 -0.010 0.000 0.749 422 L CB -0.303 41.728 42.059 -0.047 0.000 0.890 422 L HN 0.383 nan 8.230 nan 0.000 0.431 423 V N -2.755 117.158 119.914 -0.001 0.000 2.970 423 V HA -0.131 3.992 4.120 0.005 0.000 0.260 423 V C 2.025 178.138 176.094 0.031 0.000 1.100 423 V CA 1.220 63.539 62.300 0.031 0.000 1.122 423 V CB -0.573 31.276 31.823 0.043 0.000 0.721 423 V HN 0.429 nan 8.190 nan 0.000 0.483 424 L N 0.926 122.155 121.223 0.010 0.000 2.509 424 L HA 0.433 4.776 4.340 0.005 0.000 0.222 424 L C 1.694 178.565 176.870 0.001 0.000 1.123 424 L CA 0.412 55.257 54.840 0.007 0.000 0.856 424 L CB -0.437 41.622 42.059 0.001 0.000 0.985 424 L HN 0.376 nan 8.230 nan 0.000 0.456 425 A N 0.465 123.286 122.820 0.001 0.000 2.522 425 A HA 0.406 4.729 4.320 0.005 0.000 0.256 425 A C 1.283 178.855 177.584 -0.021 0.000 1.086 425 A CA 0.823 52.856 52.037 -0.007 0.000 0.763 425 A CB -0.283 18.716 19.000 -0.001 0.000 1.024 425 A HN 0.548 nan 8.150 nan 0.000 0.502 426 G N 1.561 110.341 108.800 -0.032 0.000 2.201 426 G HA2 0.213 4.176 3.960 0.005 0.000 0.212 426 G HA3 0.213 4.176 3.960 0.005 0.000 0.212 426 G C 1.671 176.538 174.900 -0.055 0.000 0.994 426 G CA 0.609 45.675 45.100 -0.058 0.000 0.644 426 G HN 2.854 nan 8.290 nan 0.000 0.508 427 G N 0.662 109.442 108.800 -0.032 0.000 2.574 427 G HA2 -0.115 3.848 3.960 0.005 0.000 0.282 427 G HA3 -0.115 3.848 3.960 0.005 0.000 0.282 427 G C -0.607 174.279 174.900 -0.023 0.000 1.257 427 G CA 0.975 46.060 45.100 -0.024 0.000 0.956 427 G HN 0.783 nan 8.290 nan 0.000 0.560 428 P HA -0.103 nan 4.420 nan 0.000 0.218 428 P C 1.921 179.198 177.300 -0.038 0.000 1.146 428 P CA 1.865 64.944 63.100 -0.034 0.000 0.820 428 P CB -0.140 31.522 31.700 -0.062 0.000 0.778 429 R N -1.160 119.291 120.500 -0.082 0.000 2.189 429 R HA 0.044 4.387 4.340 0.005 0.000 0.223 429 R C 1.546 177.704 176.300 -0.236 0.000 1.092 429 R CA 0.959 56.970 56.100 -0.149 0.000 0.989 429 R CB -0.568 29.632 30.300 -0.167 0.000 0.876 429 R HN 0.137 nan 8.270 nan 0.000 0.457 430 S N 0.119 115.730 115.700 -0.148 0.000 2.660 430 S HA -0.015 4.458 4.470 0.005 0.000 0.227 430 S C -0.078 174.631 174.600 0.181 0.000 0.948 430 S CA -0.332 57.771 58.200 -0.162 0.000 0.948 430 S CB -0.379 62.792 63.200 -0.048 0.000 0.779 430 S HN 0.346 nan 8.310 nan 0.000 0.487 431 H N 1.143 120.294 119.070 0.134 0.000 3.167 431 H HA 0.286 4.845 4.556 0.005 0.000 0.306 431 H C 1.368 177.002 175.328 0.510 0.000 0.965 431 H CA 1.463 57.657 56.048 0.243 0.000 1.408 431 H CB -0.195 29.648 29.762 0.135 0.000 1.406 431 H HN 0.262 nan 8.280 nan 0.000 0.576 432 G N 3.187 111.929 108.800 -0.097 0.000 2.258 432 G HA2 -0.287 3.675 3.960 0.005 0.000 0.233 432 G HA3 -0.287 3.675 3.960 0.005 0.000 0.233 432 G C 0.094 175.123 174.900 0.216 0.000 1.006 432 G CA -0.017 45.052 45.100 -0.051 0.000 0.620 432 G HN 0.804 nan 8.290 nan 0.000 0.511 433 L N 2.277 123.706 121.223 0.342 0.000 2.490 433 L HA 0.637 4.980 4.340 0.005 0.000 0.274 433 L C 0.264 177.370 176.870 0.394 0.000 1.201 433 L CA -0.030 55.014 54.840 0.341 0.000 0.869 433 L CB -0.048 42.199 42.059 0.312 0.000 1.123 433 L HN 0.686 nan 8.230 nan 0.000 0.484 434 F N 3.198 123.244 119.950 0.159 0.000 2.715 434 F HA 0.879 5.409 4.527 0.005 0.000 0.318 434 F C -1.443 174.418 175.800 0.102 0.000 1.141 434 F CA -1.133 56.947 58.000 0.134 0.000 0.950 434 F CB 1.397 40.449 39.000 0.087 0.000 1.374 434 F HN 0.235 nan 8.300 nan 0.000 0.477 435 V N 2.532 122.513 119.914 0.111 0.000 3.048 435 V HA 0.441 4.563 4.120 0.005 0.000 0.303 435 V C -1.181 174.986 176.094 0.121 0.000 1.214 435 V CA -0.692 61.564 62.300 -0.074 0.000 0.984 435 V CB 2.208 33.806 31.823 -0.376 0.000 1.054 435 V HN 0.672 nan 8.190 nan 0.000 0.430 436 I N 4.468 125.152 120.570 0.189 0.000 2.404 436 I HA 0.674 4.847 4.170 0.005 0.000 0.293 436 I C 0.074 176.260 176.117 0.115 0.000 0.992 436 I CA -0.357 61.065 61.300 0.204 0.000 1.149 436 I CB 1.722 39.935 38.000 0.354 0.000 1.315 436 I HN 0.832 nan 8.210 nan 0.000 0.446 437 R N 4.206 124.755 120.500 0.081 0.000 2.799 437 R HA 0.611 4.954 4.340 0.005 0.000 0.270 437 R C -1.179 175.179 176.300 0.097 0.000 1.010 437 R CA -1.008 55.065 56.100 -0.045 0.000 0.916 437 R CB 1.687 31.959 30.300 -0.047 0.000 1.228 437 R HN 0.451 nan 8.270 nan 0.000 0.469 438 Q N 1.016 120.860 119.800 0.072 0.000 2.288 438 Q HA 0.181 4.524 4.340 0.005 0.000 0.254 438 Q C -0.265 175.782 176.000 0.079 0.000 0.932 438 Q CA -0.309 55.575 55.803 0.135 0.000 0.902 438 Q CB 1.627 30.448 28.738 0.139 0.000 1.203 438 Q HN 0.558 nan 8.270 nan 0.000 0.415 439 S N 1.112 116.862 115.700 0.084 0.000 2.576 439 S HA -0.023 4.450 4.470 0.005 0.000 0.276 439 S C 0.829 175.450 174.600 0.035 0.000 1.339 439 S CA -0.254 57.977 58.200 0.053 0.000 1.039 439 S CB 0.498 63.731 63.200 0.056 0.000 0.902 439 S HN 0.740 nan 8.310 nan 0.000 0.516 440 E N 1.821 122.028 120.200 0.013 0.000 2.460 440 E HA 0.015 4.367 4.350 0.005 0.000 0.200 440 E C 1.139 177.742 176.600 0.005 0.000 1.011 440 E CA 0.672 57.076 56.400 0.008 0.000 0.912 440 E CB -0.215 29.483 29.700 -0.005 0.000 0.953 440 E HN 0.736 nan 8.360 nan 0.000 0.494 441 T N -1.112 113.444 114.554 0.004 0.000 3.014 441 T HA 0.229 4.582 4.350 0.005 0.000 0.250 441 T C 1.002 175.710 174.700 0.014 0.000 1.060 441 T CA -0.427 61.675 62.100 0.003 0.000 1.040 441 T CB 0.017 68.881 68.868 -0.006 0.000 0.971 441 T HN -0.042 nan 8.240 nan 0.000 0.497 442 R N 1.448 121.962 120.500 0.023 0.000 2.547 442 R HA 0.358 4.701 4.340 0.005 0.000 0.280 442 R C -2.451 173.873 176.300 0.041 0.000 1.630 442 R CA -1.872 54.246 56.100 0.031 0.000 1.470 442 R CB 1.227 31.549 30.300 0.035 0.000 1.178 442 R HN 0.080 nan 8.270 nan 0.000 0.591 443 P HA -0.285 nan 4.420 nan 0.000 0.222 443 P C 1.338 178.671 177.300 0.056 0.000 1.155 443 P CA 1.884 65.010 63.100 0.044 0.000 0.890 443 P CB 0.282 32.003 31.700 0.035 0.000 0.790 444 G N -1.128 107.704 108.800 0.053 0.000 2.511 444 G HA2 -0.094 3.869 3.960 0.005 0.000 0.217 444 G HA3 -0.094 3.869 3.960 0.005 0.000 0.217 444 G C 0.514 175.461 174.900 0.078 0.000 1.133 444 G CA 0.126 45.263 45.100 0.061 0.000 0.792 444 G HN 0.401 nan 8.290 nan 0.000 0.539 445 E N -1.034 119.214 120.200 0.081 0.000 2.284 445 E HA 0.569 4.922 4.350 0.005 0.000 0.255 445 E C -1.119 175.556 176.600 0.125 0.000 1.052 445 E CA -0.995 55.465 56.400 0.100 0.000 0.904 445 E CB 1.295 31.047 29.700 0.088 0.000 1.217 445 E HN -0.028 nan 8.360 nan 0.000 0.438 446 C N 0.247 119.636 119.300 0.149 0.000 2.595 446 C HA 0.701 5.164 4.460 0.005 0.000 0.338 446 C C -0.415 174.667 174.990 0.154 0.000 1.219 446 C CA -0.482 58.645 59.018 0.181 0.000 1.811 446 C CB 1.500 29.389 27.740 0.247 0.000 2.313 446 C HN 0.534 nan 8.230 nan 0.000 0.499 447 V N 2.130 122.135 119.914 0.151 0.000 2.735 447 V HA 0.513 4.636 4.120 0.005 0.000 0.310 447 V C -0.785 175.400 176.094 0.152 0.000 1.061 447 V CA -0.512 61.877 62.300 0.149 0.000 0.913 447 V CB 1.757 33.665 31.823 0.141 0.000 1.005 447 V HN 0.659 nan 8.190 nan 0.000 0.428 448 L N 3.897 125.219 121.223 0.165 0.000 2.265 448 L HA 0.699 5.042 4.340 0.005 0.000 0.289 448 L C -0.027 176.995 176.870 0.253 0.000 1.033 448 L CA 0.700 55.635 54.840 0.158 0.000 0.814 448 L CB 1.262 43.394 42.059 0.121 0.000 1.203 448 L HN 0.722 nan 8.230 nan 0.000 0.423 449 T N 7.004 121.695 114.554 0.228 0.000 2.770 449 T HA 0.648 5.001 4.350 0.005 0.000 0.283 449 T C -0.673 174.159 174.700 0.219 0.000 0.988 449 T CA -0.043 62.127 62.100 0.116 0.000 0.957 449 T CB 0.305 69.216 68.868 0.072 0.000 0.930 449 T HN 0.485 nan 8.240 nan 0.000 0.443 450 F N 0.985 120.923 119.950 -0.021 0.000 2.650 450 F HA 0.700 5.229 4.527 0.004 0.000 0.320 450 F C -0.648 175.184 175.800 0.052 0.000 1.091 450 F CA -1.427 56.614 58.000 0.068 0.000 0.962 450 F CB 1.344 40.404 39.000 0.100 0.000 1.363 450 F HN 0.263 nan 8.300 nan 0.000 0.482 451 N N 1.685 120.521 118.700 0.227 0.000 2.426 451 N HA 0.234 4.977 4.740 0.005 0.000 0.257 451 N C -2.065 173.645 175.510 0.333 0.000 1.002 451 N CA -0.279 52.861 53.050 0.150 0.000 0.942 451 N CB 0.803 39.389 38.487 0.165 0.000 1.112 451 N HN 0.702 nan 8.380 nan 0.000 0.499 452 F N 3.645 123.668 119.950 0.121 0.000 2.382 452 F HA 0.255 4.784 4.527 0.004 0.000 0.361 452 F C 0.475 176.440 175.800 0.276 0.000 1.109 452 F CA -0.279 57.929 58.000 0.347 0.000 1.031 452 F CB 0.537 39.695 39.000 0.264 0.000 1.234 452 F HN 0.592 nan 8.300 nan 0.000 0.445 453 Q N 4.245 124.020 119.800 -0.042 0.000 2.453 453 Q HA -0.243 4.100 4.340 0.005 0.000 0.294 453 Q C 1.080 177.066 176.000 -0.022 0.000 1.295 453 Q CA 1.040 56.725 55.803 -0.197 0.000 0.853 453 Q CB -1.563 26.968 28.738 -0.344 0.000 1.193 453 Q HN 1.327 nan 8.270 nan 0.000 0.461 454 G N -0.877 107.947 108.800 0.041 0.000 2.175 454 G HA2 -0.297 3.666 3.960 0.005 0.000 0.244 454 G HA3 -0.297 3.666 3.960 0.005 0.000 0.244 454 G C -0.028 174.891 174.900 0.031 0.000 0.982 454 G CA 0.428 45.544 45.100 0.026 0.000 0.641 454 G HN 0.233 nan 8.290 nan 0.000 0.527 455 K N 0.228 120.661 120.400 0.054 0.000 2.316 455 K HA 0.720 5.043 4.320 0.005 0.000 0.251 455 K C 0.022 176.594 176.600 -0.048 0.000 0.934 455 K CA -0.168 56.132 56.287 0.021 0.000 0.802 455 K CB 2.153 34.682 32.500 0.048 0.000 1.171 455 K HN 0.468 nan 8.250 nan 0.000 0.426 456 A N 3.253 126.009 122.820 -0.107 0.000 2.328 456 A HA 0.337 4.660 4.320 0.005 0.000 0.284 456 A C -0.507 176.824 177.584 -0.422 0.000 1.160 456 A CA -0.270 51.612 52.037 -0.259 0.000 0.818 456 A CB 0.296 19.177 19.000 -0.198 0.000 1.087 456 A HN 0.447 nan 8.150 nan 0.000 0.504 457 K N 1.990 121.956 120.400 -0.722 0.000 2.259 457 K HA 0.491 4.814 4.320 0.005 0.000 0.249 457 K C -1.098 175.064 176.600 -0.731 0.000 0.942 457 K CA -0.523 55.327 56.287 -0.730 0.000 0.816 457 K CB 1.536 33.386 32.500 -1.084 0.000 1.155 457 K HN 0.795 nan 8.250 nan 0.000 0.428 458 H N 1.806 120.810 119.070 -0.109 0.000 2.727 458 H HA 0.306 4.865 4.556 0.005 0.000 0.330 458 H C -0.962 174.412 175.328 0.077 0.000 0.986 458 H CA -0.832 55.222 56.048 0.010 0.000 1.251 458 H CB 1.858 31.622 29.762 0.002 0.000 1.493 458 H HN 0.227 nan 8.280 nan 0.000 0.515 459 L N 2.695 124.065 121.223 0.245 0.000 2.305 459 L HA 0.454 4.797 4.340 0.005 0.000 0.284 459 L C 0.534 177.508 176.870 0.173 0.000 1.013 459 L CA -0.471 54.495 54.840 0.210 0.000 0.819 459 L CB 0.799 43.008 42.059 0.251 0.000 1.227 459 L HN 0.742 nan 8.230 nan 0.000 0.417 460 R N 5.287 125.868 120.500 0.134 0.000 2.449 460 R HA 0.480 4.823 4.340 0.005 0.000 0.296 460 R C -0.595 175.777 176.300 0.120 0.000 1.047 460 R CA 0.058 56.227 56.100 0.114 0.000 1.018 460 R CB -0.723 29.628 30.300 0.085 0.000 0.962 460 R HN 0.757 nan 8.270 nan 0.000 0.428 467 G N -0.256 108.541 108.800 -0.005 0.000 2.155 467 G HA2 -0.264 3.698 3.960 0.005 0.000 0.257 467 G HA3 -0.264 3.698 3.960 0.005 0.000 0.257 467 G C 0.616 175.509 174.900 -0.011 0.000 0.983 467 G CA 1.131 46.227 45.100 -0.006 0.000 0.676 467 G HN 0.960 nan 8.290 nan 0.000 0.528 468 Q N -1.001 118.785 119.800 -0.023 0.000 2.212 468 Q HA 0.297 4.640 4.340 0.005 0.000 0.213 468 Q C 2.090 178.050 176.000 -0.066 0.000 0.874 468 Q CA 0.133 55.913 55.803 -0.038 0.000 0.965 468 Q CB 0.093 28.797 28.738 -0.055 0.000 1.074 468 Q HN 0.578 nan 8.270 nan 0.000 0.473 469 C N -0.156 119.099 119.300 -0.076 0.000 2.425 469 C HA -0.165 4.298 4.460 0.005 0.000 0.277 469 C C 2.425 177.137 174.990 -0.463 0.000 1.280 469 C CA 1.354 60.260 59.018 -0.187 0.000 1.744 469 C CB -0.755 26.910 27.740 -0.124 0.000 1.989 469 C HN 0.679 nan 8.230 nan 0.000 0.491 470 H N 0.458 119.322 119.070 -0.343 0.000 2.321 470 H HA -0.103 4.456 4.556 0.005 0.000 0.300 470 H C 1.965 177.225 175.328 -0.113 0.000 1.087 470 H CA 2.211 58.107 56.048 -0.253 0.000 1.319 470 H CB -0.317 29.409 29.762 -0.060 0.000 1.379 470 H HN 0.179 nan 8.280 nan 0.000 0.501 471 V N 0.573 120.399 119.914 -0.146 0.000 2.392 471 V HA -0.276 3.847 4.120 0.005 0.000 0.249 471 V C 2.514 178.515 176.094 -0.155 0.000 1.059 471 V CA 2.164 64.370 62.300 -0.156 0.000 1.051 471 V CB -0.663 31.107 31.823 -0.089 0.000 0.658 471 V HN 0.441 nan 8.190 nan 0.000 0.455 472 Q N -0.202 119.507 119.800 -0.153 0.000 2.096 472 Q HA -0.222 4.121 4.340 0.005 0.000 0.204 472 Q C 2.068 178.053 176.000 -0.024 0.000 0.982 472 Q CA 2.161 57.889 55.803 -0.126 0.000 0.850 472 Q CB -0.363 28.368 28.738 -0.011 0.000 0.901 472 Q HN 0.805 nan 8.270 nan 0.000 0.422 473 H N -0.733 118.324 119.070 -0.021 0.000 2.353 473 H HA -0.081 4.478 4.556 0.005 0.000 0.300 473 H C 1.952 177.212 175.328 -0.113 0.000 1.090 473 H CA 1.089 57.126 56.048 -0.019 0.000 1.327 473 H CB 0.048 29.785 29.762 -0.042 0.000 1.383 473 H HN 0.233 nan 8.280 nan 0.000 0.508 474 L N 0.087 121.302 121.223 -0.013 0.000 2.083 474 L HA -0.223 4.120 4.340 0.005 0.000 0.209 474 L C 2.528 179.415 176.870 0.027 0.000 1.083 474 L CA 1.035 55.880 54.840 0.008 0.000 0.752 474 L CB -0.556 41.465 42.059 -0.063 0.000 0.899 474 L HN 0.567 nan 8.230 nan 0.000 0.433 475 W N 1.192 122.322 121.300 -0.282 0.000 2.354 475 W HA -0.279 4.383 4.660 0.003 0.000 0.315 475 W C 2.242 178.510 176.519 -0.417 0.000 1.206 475 W CA 1.258 58.366 57.345 -0.394 0.000 1.290 475 W CB -0.330 28.770 29.460 -0.602 0.000 1.152 475 W HN 0.044 nan 8.180 nan 0.000 0.489 476 F N 1.491 121.126 119.950 -0.526 0.000 2.216 476 F HA -0.239 4.291 4.527 0.005 0.000 0.300 476 F C 2.642 178.000 175.800 -0.737 0.000 1.085 476 F CA 1.972 59.396 58.000 -0.960 0.000 1.326 476 F CB -1.547 36.604 39.000 -1.415 0.000 1.027 476 F HN 0.016 nan 8.300 nan 0.000 0.497 477 Q N 0.798 120.500 119.800 -0.165 0.000 2.119 477 Q HA -0.145 4.198 4.340 0.005 0.000 0.201 477 Q C 2.285 178.381 176.000 0.160 0.000 0.972 477 Q CA 2.083 58.046 55.803 0.266 0.000 0.847 477 Q CB -0.486 28.531 28.738 0.465 0.000 0.903 477 Q HN 0.377 nan 8.270 nan 0.000 0.433 478 S N -1.577 114.107 115.700 -0.027 0.000 2.383 478 S HA -0.078 4.395 4.470 0.005 0.000 0.227 478 S C 1.929 176.425 174.600 -0.173 0.000 1.026 478 S CA 1.095 59.258 58.200 -0.062 0.000 0.981 478 S CB -0.641 62.522 63.200 -0.062 0.000 0.818 478 S HN 0.187 nan 8.310 nan 0.000 0.472 479 V N 0.812 120.490 119.914 -0.394 0.000 2.358 479 V HA -0.042 4.081 4.120 0.005 0.000 0.246 479 V C 2.141 178.237 176.094 0.003 0.000 1.047 479 V CA 1.793 63.853 62.300 -0.400 0.000 1.035 479 V CB -1.061 30.296 31.823 -0.776 0.000 0.658 479 V HN 0.502 nan 8.190 nan 0.000 0.452 480 F N 0.875 120.856 119.950 0.052 0.000 2.171 480 F HA -0.092 4.438 4.527 0.006 0.000 0.300 480 F C 1.439 177.296 175.800 0.095 0.000 1.090 480 F CA 0.832 58.932 58.000 0.166 0.000 1.293 480 F CB -0.210 38.952 39.000 0.270 0.000 1.013 480 F HN 0.201 nan 8.300 nan 0.000 0.486 484 R N 0.960 121.386 120.500 -0.124 0.000 2.132 484 R HA -0.269 4.074 4.340 0.005 0.000 0.233 484 R C 2.169 178.518 176.300 0.082 0.000 1.125 484 R CA 2.861 58.949 56.100 -0.020 0.000 0.914 484 R CB -0.792 29.504 30.300 -0.006 0.000 0.845 484 R HN 0.441 nan 8.270 nan 0.000 0.431 485 H N -0.844 118.241 119.070 0.025 0.000 2.319 485 H HA -0.179 4.379 4.556 0.004 0.000 0.297 485 H C 1.717 177.111 175.328 0.110 0.000 1.097 485 H CA 2.291 58.373 56.048 0.058 0.000 1.285 485 H CB -0.648 29.149 29.762 0.058 0.000 1.368 485 H HN 0.341 nan 8.280 nan 0.000 0.495 486 F N 0.518 120.415 119.950 -0.088 0.000 2.161 486 F HA -0.173 4.355 4.527 0.003 0.000 0.300 486 F C 1.741 177.549 175.800 0.014 0.000 1.089 486 F CA 1.896 59.827 58.000 -0.114 0.000 1.282 486 F CB -0.404 38.518 39.000 -0.130 0.000 1.010 486 F HN 0.397 nan 8.300 nan 0.000 0.485 487 H N -1.440 117.589 119.070 -0.069 0.000 2.519 487 H HA 0.217 4.776 4.556 0.004 0.000 0.289 487 H C 0.139 175.387 175.328 -0.134 0.000 1.040 487 H CA -0.164 55.796 56.048 -0.148 0.000 1.165 487 H CB 0.247 29.982 29.762 -0.045 0.000 1.462 487 H HN 0.072 nan 8.280 nan 0.000 0.555 488 T N 0.000 114.529 114.554 -0.043 0.000 3.816 488 T HA 0.000 4.353 4.350 0.005 0.000 0.228 488 T CA 0.000 62.066 62.100 -0.057 0.000 1.349 488 T CB 0.000 68.871 68.868 0.005 0.000 0.612 488 T HN 0.000 nan 8.240 nan 0.000 0.658