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_B DATA FIRST_RESID 404 DATA SEQUENCE LSDYPWFHGT LSRVKAAQLV LAGGPRSHGL FVIRQSETRP GECVLTFNFQ DATA SEQUENCE GKAKHLRLSX XXXGQCHVQH LWFQSVFDXL RHFHTHPIPL 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 404 L HA 0.000 nan 4.340 nan 0.000 0.249 404 L C 0.000 176.486 176.870 -0.639 0.000 1.165 404 L CA 0.000 54.511 54.840 -0.548 0.000 0.813 404 L CB 0.000 41.663 42.059 -0.661 0.000 0.961 405 S N -0.909 114.529 115.700 -0.437 0.000 2.515 405 S HA -0.041 4.431 4.470 0.002 0.000 0.231 405 S C 0.992 175.464 174.600 -0.214 0.000 0.987 405 S CA 1.072 59.173 58.200 -0.164 0.000 0.936 405 S CB -0.534 62.635 63.200 -0.053 0.000 0.766 405 S HN 0.557 nan 8.310 nan 0.000 0.528 406 D N 0.128 120.302 120.400 -0.378 0.000 2.355 406 D HA 0.087 4.729 4.640 0.002 0.000 0.218 406 D C -0.493 175.451 176.300 -0.592 0.000 1.004 406 D CA 0.387 54.115 54.000 -0.454 0.000 0.880 406 D CB -0.094 40.405 40.800 -0.502 0.000 0.911 406 D HN 0.480 nan 8.370 nan 0.000 0.528 407 Y N 0.295 120.254 120.300 -0.568 0.000 2.308 407 Y HA 0.216 4.768 4.550 0.002 0.000 0.329 407 Y C -1.306 174.069 175.900 -0.876 0.000 1.111 407 Y CA -2.314 55.243 58.100 -0.905 0.000 1.179 407 Y CB 0.820 38.175 38.460 -1.841 0.000 1.201 407 Y HN -0.194 nan 8.280 nan 0.000 0.483 408 P HA -0.155 nan 4.420 nan 0.000 0.222 408 P C 0.969 177.996 177.300 -0.456 0.000 1.147 408 P CA 1.396 64.188 63.100 -0.513 0.000 0.790 408 P CB 0.071 31.482 31.700 -0.483 0.000 0.780 409 W N -2.622 118.446 121.300 -0.385 0.000 3.180 409 W HA 0.269 4.930 4.660 0.002 0.000 0.254 409 W C -0.155 176.463 176.519 0.165 0.000 1.318 409 W CA -0.495 56.743 57.345 -0.178 0.000 1.608 409 W CB -1.149 28.130 29.460 -0.303 0.000 1.124 409 W HN -0.115 nan 8.180 nan 0.000 0.694 410 F N 2.954 122.782 119.950 -0.203 0.000 2.410 410 F HA 0.315 4.843 4.527 0.000 0.000 0.349 410 F C 0.658 176.472 175.800 0.023 0.000 1.117 410 F CA -0.997 56.974 58.000 -0.049 0.000 1.104 410 F CB 0.545 39.341 39.000 -0.340 0.000 1.122 410 F HN -0.047 nan 8.300 nan 0.000 0.483 411 H N 5.294 123.924 119.070 -0.733 0.000 2.505 411 H HA 0.226 4.784 4.556 0.003 0.000 0.260 411 H C 1.370 176.299 175.328 -0.664 0.000 1.168 411 H CA -0.123 55.605 56.048 -0.533 0.000 0.945 411 H CB 0.247 29.846 29.762 -0.272 0.000 1.800 411 H HN 0.965 nan 8.280 nan 0.000 0.586 412 G N 1.899 110.022 108.800 -1.127 0.000 2.686 412 G HA2 -0.513 3.448 3.960 0.002 0.000 0.359 412 G HA3 -0.513 3.448 3.960 0.002 0.000 0.359 412 G C 1.591 176.324 174.900 -0.279 0.000 1.222 412 G CA 2.006 46.733 45.100 -0.621 0.000 0.956 412 G HN 0.493 nan 8.290 nan 0.000 0.565 413 T N -0.644 113.835 114.554 -0.126 0.000 3.215 413 T HA 0.401 4.752 4.350 0.002 0.000 0.254 413 T C 1.170 175.837 174.700 -0.056 0.000 1.149 413 T CA 0.786 62.849 62.100 -0.062 0.000 1.042 413 T CB -0.039 68.813 68.868 -0.027 0.000 0.966 413 T HN 0.848 nan 8.240 nan 0.000 0.534 414 L N 4.160 125.339 121.223 -0.073 0.000 2.678 414 L HA 0.129 4.471 4.340 0.002 0.000 0.285 414 L C 0.724 177.575 176.870 -0.033 0.000 1.233 414 L CA 0.047 54.862 54.840 -0.043 0.000 0.920 414 L CB -0.078 41.957 42.059 -0.041 0.000 1.176 414 L HN 0.516 nan 8.230 nan 0.000 0.495 415 S N 4.769 120.456 115.700 -0.022 0.000 2.600 415 S HA 0.220 4.691 4.470 0.002 0.000 0.265 415 S C 1.257 175.847 174.600 -0.016 0.000 1.325 415 S CA 0.100 58.288 58.200 -0.021 0.000 1.002 415 S CB 0.840 64.029 63.200 -0.019 0.000 0.921 415 S HN 0.824 nan 8.310 nan 0.000 0.554 416 R N 0.478 120.954 120.500 -0.040 0.000 2.094 416 R HA -0.106 4.236 4.340 0.002 0.000 0.239 416 R C 1.913 178.208 176.300 -0.009 0.000 1.137 416 R CA 2.050 58.104 56.100 -0.075 0.000 0.943 416 R CB -0.983 29.196 30.300 -0.203 0.000 0.850 416 R HN 0.651 nan 8.270 nan 0.000 0.433 417 V N 1.441 121.342 119.914 -0.021 0.000 2.287 417 V HA -0.271 3.850 4.120 0.002 0.000 0.248 417 V C 2.281 178.387 176.094 0.018 0.000 1.053 417 V CA 2.151 64.453 62.300 0.004 0.000 1.027 417 V CB -0.468 31.350 31.823 -0.008 0.000 0.646 417 V HN 0.398 nan 8.190 nan 0.000 0.447 418 K N -0.098 120.306 120.400 0.008 0.000 2.211 418 K HA -0.035 4.287 4.320 0.002 0.000 0.203 418 K C 2.251 178.854 176.600 0.005 0.000 1.050 418 K CA 1.202 57.492 56.287 0.005 0.000 0.945 418 K CB -0.301 32.198 32.500 -0.001 0.000 0.732 418 K HN 0.493 nan 8.250 nan 0.000 0.451 419 A N 1.458 124.288 122.820 0.017 0.000 1.898 419 A HA -0.057 4.264 4.320 0.002 0.000 0.216 419 A C 2.346 179.944 177.584 0.023 0.000 1.181 419 A CA 1.627 53.669 52.037 0.007 0.000 0.620 419 A CB -0.504 18.526 19.000 0.051 0.000 0.819 419 A HN 0.300 nan 8.150 nan 0.000 0.442 420 A N -0.444 122.424 122.820 0.081 0.000 1.877 420 A HA -0.206 4.115 4.320 0.002 0.000 0.216 420 A C 2.124 179.714 177.584 0.010 0.000 1.186 420 A CA 1.619 53.684 52.037 0.048 0.000 0.620 420 A CB -0.612 18.458 19.000 0.118 0.000 0.822 420 A HN 0.643 nan 8.150 nan 0.000 0.443 421 Q N -0.670 119.138 119.800 0.015 0.000 2.084 421 Q HA -0.136 4.205 4.340 0.002 0.000 0.202 421 Q C 2.182 178.181 176.000 -0.002 0.000 0.978 421 Q CA 1.437 57.243 55.803 0.006 0.000 0.844 421 Q CB -0.375 28.367 28.738 0.007 0.000 0.898 421 Q HN 0.738 nan 8.270 nan 0.000 0.426 422 L N 0.915 122.133 121.223 -0.009 0.000 2.017 422 L HA -0.163 4.178 4.340 0.002 0.000 0.208 422 L C 2.312 179.171 176.870 -0.018 0.000 1.073 422 L CA 1.397 56.227 54.840 -0.017 0.000 0.745 422 L CB -0.227 41.808 42.059 -0.040 0.000 0.894 422 L HN 0.223 nan 8.230 nan 0.000 0.432 423 V N -2.685 117.213 119.914 -0.026 0.000 3.041 423 V HA -0.125 3.996 4.120 0.002 0.000 0.260 423 V C 2.036 178.126 176.094 -0.006 0.000 1.105 423 V CA 1.123 63.415 62.300 -0.014 0.000 1.125 423 V CB -0.519 31.296 31.823 -0.012 0.000 0.730 423 V HN 0.424 nan 8.190 nan 0.000 0.479 424 L N 0.886 122.103 121.223 -0.010 0.000 2.509 424 L HA 0.433 4.775 4.340 0.002 0.000 0.222 424 L C 1.675 178.548 176.870 0.004 0.000 1.123 424 L CA 0.406 55.244 54.840 -0.004 0.000 0.856 424 L CB -0.408 41.647 42.059 -0.006 0.000 0.985 424 L HN 0.402 nan 8.230 nan 0.000 0.456 425 A N 0.383 123.206 122.820 0.006 0.000 2.522 425 A HA 0.393 4.714 4.320 0.002 0.000 0.256 425 A C 1.292 178.885 177.584 0.016 0.000 1.086 425 A CA 0.866 52.910 52.037 0.011 0.000 0.763 425 A CB -0.284 18.724 19.000 0.012 0.000 1.024 425 A HN 0.562 nan 8.150 nan 0.000 0.502 426 G N 1.567 110.375 108.800 0.014 0.000 2.201 426 G HA2 0.213 4.174 3.960 0.002 0.000 0.212 426 G HA3 0.213 4.174 3.960 0.002 0.000 0.212 426 G C 1.673 176.576 174.900 0.006 0.000 0.994 426 G CA 0.605 45.713 45.100 0.014 0.000 0.644 426 G HN 2.867 nan 8.290 nan 0.000 0.508 427 G N 0.592 109.395 108.800 0.005 0.000 2.574 427 G HA2 -0.111 3.851 3.960 0.002 0.000 0.282 427 G HA3 -0.111 3.851 3.960 0.002 0.000 0.282 427 G C -0.639 174.261 174.900 0.000 0.000 1.257 427 G CA 0.921 46.023 45.100 0.002 0.000 0.956 427 G HN 0.765 nan 8.290 nan 0.000 0.560 428 P HA -0.078 nan 4.420 nan 0.000 0.218 428 P C 1.879 179.163 177.300 -0.027 0.000 1.146 428 P CA 1.737 64.824 63.100 -0.021 0.000 0.813 428 P CB -0.127 31.548 31.700 -0.042 0.000 0.778 429 R N -1.261 119.223 120.500 -0.025 0.000 2.285 429 R HA 0.076 4.417 4.340 0.002 0.000 0.213 429 R C 1.420 177.696 176.300 -0.041 0.000 1.068 429 R CA 0.795 56.873 56.100 -0.036 0.000 1.004 429 R CB -0.419 29.865 30.300 -0.027 0.000 0.873 429 R HN 0.115 nan 8.270 nan 0.000 0.467 430 S N -0.091 115.601 115.700 -0.014 0.000 2.614 430 S HA -0.004 4.467 4.470 0.002 0.000 0.230 430 S C -0.148 174.447 174.600 -0.009 0.000 0.952 430 S CA -0.359 57.832 58.200 -0.014 0.000 0.949 430 S CB -0.317 62.891 63.200 0.013 0.000 0.786 430 S HN 0.351 nan 8.310 nan 0.000 0.478 431 H N 1.100 120.095 119.070 -0.125 0.000 3.167 431 H HA 0.272 4.829 4.556 0.002 0.000 0.306 431 H C 1.394 176.649 175.328 -0.121 0.000 0.965 431 H CA 1.632 57.595 56.048 -0.142 0.000 1.408 431 H CB -0.156 29.474 29.762 -0.221 0.000 1.406 431 H HN 0.292 nan 8.280 nan 0.000 0.576 432 G N 3.209 111.802 108.800 -0.345 0.000 2.258 432 G HA2 -0.290 3.671 3.960 0.002 0.000 0.233 432 G HA3 -0.290 3.671 3.960 0.002 0.000 0.233 432 G C 0.076 175.015 174.900 0.065 0.000 1.006 432 G CA -0.021 44.964 45.100 -0.192 0.000 0.620 432 G HN 0.795 nan 8.290 nan 0.000 0.511 433 L N 2.264 123.525 121.223 0.064 0.000 2.490 433 L HA 0.636 4.977 4.340 0.002 0.000 0.274 433 L C 0.225 177.246 176.870 0.253 0.000 1.201 433 L CA -0.091 54.820 54.840 0.119 0.000 0.869 433 L CB -0.108 41.981 42.059 0.050 0.000 1.123 433 L HN 0.713 nan 8.230 nan 0.000 0.484 434 F N 3.997 123.990 119.950 0.072 0.000 2.715 434 F HA 0.840 5.370 4.527 0.004 0.000 0.318 434 F C -1.119 174.711 175.800 0.049 0.000 1.141 434 F CA -0.794 57.253 58.000 0.078 0.000 0.950 434 F CB 1.235 40.279 39.000 0.073 0.000 1.374 434 F HN 0.437 nan 8.300 nan 0.000 0.477 435 V N 0.062 120.005 119.914 0.049 0.000 3.048 435 V HA 0.680 4.802 4.120 0.002 0.000 0.303 435 V C -1.606 174.557 176.094 0.115 0.000 1.214 435 V CA -0.880 61.334 62.300 -0.144 0.000 0.984 435 V CB 1.778 33.274 31.823 -0.545 0.000 1.054 435 V HN 0.889 nan 8.190 nan 0.000 0.430 436 I N 3.740 124.418 120.570 0.179 0.000 2.404 436 I HA 0.744 4.915 4.170 0.002 0.000 0.293 436 I C 0.170 176.338 176.117 0.085 0.000 0.992 436 I CA -0.277 61.153 61.300 0.217 0.000 1.149 436 I CB 1.618 39.869 38.000 0.418 0.000 1.315 436 I HN 1.076 nan 8.210 nan 0.000 0.446 437 R N 4.172 124.704 120.500 0.053 0.000 2.817 437 R HA 0.529 4.871 4.340 0.002 0.000 0.268 437 R C -0.950 175.383 176.300 0.055 0.000 1.027 437 R CA -0.935 55.106 56.100 -0.099 0.000 0.928 437 R CB 2.003 32.253 30.300 -0.083 0.000 1.228 437 R HN 0.564 nan 8.270 nan 0.000 0.469 438 Q N 1.359 121.172 119.800 0.021 0.000 2.288 438 Q HA 0.140 4.481 4.340 0.002 0.000 0.254 438 Q C -0.577 175.462 176.000 0.065 0.000 0.932 438 Q CA -0.206 55.663 55.803 0.109 0.000 0.902 438 Q CB 1.352 30.156 28.738 0.110 0.000 1.203 438 Q HN 0.611 nan 8.270 nan 0.000 0.415 439 S N 2.723 118.470 115.700 0.078 0.000 2.549 439 S HA 0.002 4.473 4.470 0.002 0.000 0.283 439 S C 0.600 175.218 174.600 0.031 0.000 1.320 439 S CA 0.008 58.238 58.200 0.050 0.000 1.058 439 S CB 0.691 63.925 63.200 0.057 0.000 0.882 439 S HN 0.783 nan 8.310 nan 0.000 0.498 440 E N 1.978 122.183 120.200 0.009 0.000 2.122 440 E HA -0.070 4.281 4.350 0.002 0.000 0.190 440 E C 1.971 178.574 176.600 0.004 0.000 0.977 440 E CA 1.431 57.832 56.400 0.002 0.000 0.820 440 E CB -0.078 29.614 29.700 -0.014 0.000 0.770 440 E HN 0.947 nan 8.360 nan 0.000 0.462 441 T N -0.962 113.592 114.554 -0.000 0.000 2.978 441 T HA 0.051 4.403 4.350 0.002 0.000 0.262 441 T C 1.243 175.950 174.700 0.013 0.000 1.063 441 T CA 0.258 62.359 62.100 0.002 0.000 1.140 441 T CB 0.057 68.921 68.868 -0.007 0.000 0.886 441 T HN -0.104 nan 8.240 nan 0.000 0.470 442 R N 1.620 122.133 120.500 0.022 0.000 2.477 442 R HA 0.305 4.646 4.340 0.002 0.000 0.285 442 R C -2.382 173.944 176.300 0.043 0.000 1.415 442 R CA -1.917 54.203 56.100 0.032 0.000 1.446 442 R CB 1.185 31.508 30.300 0.037 0.000 1.110 442 R HN 0.193 nan 8.270 nan 0.000 0.590 443 P HA -0.219 nan 4.420 nan 0.000 0.218 443 P C 1.350 178.687 177.300 0.062 0.000 1.152 443 P CA 1.461 64.590 63.100 0.048 0.000 0.857 443 P CB 0.261 31.984 31.700 0.038 0.000 0.787 444 G N -1.487 107.348 108.800 0.057 0.000 2.776 444 G HA2 -0.078 3.883 3.960 0.002 0.000 0.209 444 G HA3 -0.078 3.883 3.960 0.002 0.000 0.209 444 G C 0.339 175.287 174.900 0.080 0.000 1.145 444 G CA 0.243 45.382 45.100 0.064 0.000 0.791 444 G HN 0.325 nan 8.290 nan 0.000 0.530 445 E N -1.644 118.608 120.200 0.087 0.000 2.355 445 E HA 0.565 4.916 4.350 0.002 0.000 0.261 445 E C -1.128 175.551 176.600 0.133 0.000 0.943 445 E CA -0.999 55.465 56.400 0.106 0.000 0.806 445 E CB 1.801 31.556 29.700 0.092 0.000 1.286 445 E HN 0.008 nan 8.360 nan 0.000 0.424 446 C N 0.634 120.031 119.300 0.160 0.000 2.595 446 C HA 0.718 5.180 4.460 0.002 0.000 0.338 446 C C -0.451 174.639 174.990 0.166 0.000 1.219 446 C CA -0.494 58.640 59.018 0.194 0.000 1.811 446 C CB 1.344 29.245 27.740 0.269 0.000 2.313 446 C HN 0.417 nan 8.230 nan 0.000 0.499 447 V N 2.206 122.217 119.914 0.162 0.000 2.735 447 V HA 0.515 4.636 4.120 0.002 0.000 0.310 447 V C -0.789 175.407 176.094 0.170 0.000 1.061 447 V CA -0.519 61.879 62.300 0.162 0.000 0.913 447 V CB 1.760 33.675 31.823 0.153 0.000 1.005 447 V HN 0.651 nan 8.190 nan 0.000 0.428 448 L N 3.952 125.289 121.223 0.191 0.000 2.262 448 L HA 0.690 5.031 4.340 0.002 0.000 0.288 448 L C -0.015 177.020 176.870 0.275 0.000 1.035 448 L CA 0.653 55.611 54.840 0.196 0.000 0.820 448 L CB 1.194 43.362 42.059 0.181 0.000 1.204 448 L HN 0.732 nan 8.230 nan 0.000 0.424 449 T N 6.955 121.650 114.554 0.234 0.000 2.770 449 T HA 0.659 5.010 4.350 0.002 0.000 0.283 449 T C -0.669 174.154 174.700 0.205 0.000 0.988 449 T CA -0.042 62.111 62.100 0.088 0.000 0.957 449 T CB 0.353 69.240 68.868 0.032 0.000 0.930 449 T HN 0.476 nan 8.240 nan 0.000 0.443 450 F N 0.840 120.750 119.950 -0.067 0.000 2.643 450 F HA 0.679 5.207 4.527 0.001 0.000 0.314 450 F C -0.669 175.117 175.800 -0.022 0.000 1.096 450 F CA -1.418 56.591 58.000 0.015 0.000 0.953 450 F CB 1.357 40.395 39.000 0.064 0.000 1.345 450 F HN 0.267 nan 8.300 nan 0.000 0.468 451 N N 1.820 120.609 118.700 0.148 0.000 2.414 451 N HA 0.224 4.966 4.740 0.002 0.000 0.256 451 N C -2.040 173.539 175.510 0.116 0.000 1.029 451 N CA -0.239 52.833 53.050 0.037 0.000 0.948 451 N CB 0.763 39.269 38.487 0.033 0.000 1.102 451 N HN 0.713 nan 8.380 nan 0.000 0.496 452 F N 3.609 123.547 119.950 -0.021 0.000 2.382 452 F HA 0.243 4.771 4.527 0.002 0.000 0.361 452 F C 0.531 176.460 175.800 0.215 0.000 1.109 452 F CA -0.306 57.769 58.000 0.125 0.000 1.031 452 F CB 0.563 39.645 39.000 0.137 0.000 1.234 452 F HN 0.583 nan 8.300 nan 0.000 0.445 453 Q N 4.309 124.140 119.800 0.052 0.000 2.434 453 Q HA -0.247 4.094 4.340 0.002 0.000 0.299 453 Q C 1.079 177.098 176.000 0.032 0.000 1.286 453 Q CA 1.067 56.841 55.803 -0.049 0.000 0.872 453 Q CB -1.509 27.144 28.738 -0.142 0.000 1.193 453 Q HN 1.324 nan 8.270 nan 0.000 0.466 454 G N -0.859 107.969 108.800 0.046 0.000 2.175 454 G HA2 -0.299 3.663 3.960 0.002 0.000 0.244 454 G HA3 -0.299 3.663 3.960 0.002 0.000 0.244 454 G C -0.065 174.853 174.900 0.029 0.000 0.982 454 G CA 0.409 45.526 45.100 0.028 0.000 0.641 454 G HN 0.262 nan 8.290 nan 0.000 0.527 455 K N 0.208 120.636 120.400 0.046 0.000 2.316 455 K HA 0.734 5.056 4.320 0.002 0.000 0.251 455 K C 0.047 176.604 176.600 -0.071 0.000 0.934 455 K CA -0.200 56.093 56.287 0.010 0.000 0.802 455 K CB 2.247 34.772 32.500 0.042 0.000 1.171 455 K HN 0.484 nan 8.250 nan 0.000 0.426 456 A N 3.153 125.901 122.820 -0.121 0.000 2.366 456 A HA 0.348 4.669 4.320 0.002 0.000 0.272 456 A C -0.523 176.805 177.584 -0.427 0.000 1.135 456 A CA -0.310 51.565 52.037 -0.270 0.000 0.804 456 A CB 0.295 19.182 19.000 -0.189 0.000 1.064 456 A HN 0.460 nan 8.150 nan 0.000 0.499 457 K N 1.935 121.874 120.400 -0.768 0.000 2.318 457 K HA 0.501 4.822 4.320 0.002 0.000 0.249 457 K C -1.109 175.013 176.600 -0.798 0.000 0.942 457 K CA -0.524 55.286 56.287 -0.794 0.000 0.808 457 K CB 1.561 33.310 32.500 -1.253 0.000 1.189 457 K HN 0.802 nan 8.250 nan 0.000 0.428 458 H N 1.687 120.677 119.070 -0.134 0.000 2.727 458 H HA 0.326 4.883 4.556 0.002 0.000 0.330 458 H C -0.864 174.517 175.328 0.087 0.000 0.986 458 H CA -0.638 55.415 56.048 0.009 0.000 1.251 458 H CB 2.122 31.883 29.762 -0.002 0.000 1.493 458 H HN 0.307 nan 8.280 nan 0.000 0.515 459 L N 3.987 125.367 121.223 0.261 0.000 2.305 459 L HA 0.421 4.763 4.340 0.002 0.000 0.284 459 L C -0.057 176.924 176.870 0.186 0.000 1.013 459 L CA -0.755 54.221 54.840 0.228 0.000 0.819 459 L CB 0.915 43.140 42.059 0.277 0.000 1.227 459 L HN 0.462 nan 8.230 nan 0.000 0.417 460 R N 5.345 125.931 120.500 0.144 0.000 2.442 460 R HA 0.343 4.684 4.340 0.002 0.000 0.291 460 R C -0.990 175.387 176.300 0.130 0.000 1.069 460 R CA -0.019 56.155 56.100 0.124 0.000 1.022 460 R CB 0.500 30.855 30.300 0.091 0.000 0.976 460 R HN 0.584 nan 8.270 nan 0.000 0.443 461 L N 3.354 124.663 121.223 0.143 0.000 2.337 461 L HA 0.285 4.627 4.340 0.002 0.000 0.269 461 L C -0.054 176.897 176.870 0.134 0.000 1.018 461 L CA -0.440 54.495 54.840 0.158 0.000 0.876 461 L CB 1.059 43.247 42.059 0.216 0.000 1.236 461 L HN 0.738 nan 8.230 nan 0.000 0.436 468 Q N -0.213 119.576 119.800 -0.018 0.000 2.106 468 Q HA 0.178 4.520 4.340 0.002 0.000 0.273 468 Q C 1.381 177.331 176.000 -0.084 0.000 0.853 468 Q CA -0.397 55.382 55.803 -0.039 0.000 1.118 468 Q CB 0.472 29.174 28.738 -0.060 0.000 1.240 468 Q HN 0.412 nan 8.270 nan 0.000 0.445 469 C N -0.079 119.170 119.300 -0.085 0.000 2.425 469 C HA -0.163 4.299 4.460 0.002 0.000 0.277 469 C C 2.442 177.082 174.990 -0.582 0.000 1.280 469 C CA 1.659 60.543 59.018 -0.224 0.000 1.744 469 C CB -0.640 27.044 27.740 -0.094 0.000 1.989 469 C HN 0.715 nan 8.230 nan 0.000 0.491 470 H N 0.506 119.366 119.070 -0.351 0.000 2.293 470 H HA -0.109 4.448 4.556 0.001 0.000 0.300 470 H C 1.943 177.195 175.328 -0.126 0.000 1.082 470 H CA 2.360 58.277 56.048 -0.219 0.000 1.308 470 H CB -0.452 29.303 29.762 -0.012 0.000 1.375 470 H HN 0.182 nan 8.280 nan 0.000 0.495 471 V N 0.798 120.533 119.914 -0.299 0.000 2.392 471 V HA -0.283 3.838 4.120 0.002 0.000 0.249 471 V C 2.585 178.529 176.094 -0.250 0.000 1.059 471 V CA 2.229 64.353 62.300 -0.294 0.000 1.051 471 V CB -0.686 31.050 31.823 -0.146 0.000 0.658 471 V HN 0.536 nan 8.190 nan 0.000 0.455 472 Q N -0.600 119.051 119.800 -0.248 0.000 2.124 472 Q HA -0.230 4.111 4.340 0.002 0.000 0.202 472 Q C 2.152 178.056 176.000 -0.160 0.000 0.977 472 Q CA 2.022 57.683 55.803 -0.236 0.000 0.850 472 Q CB -0.179 28.490 28.738 -0.115 0.000 0.901 472 Q HN 0.813 nan 8.270 nan 0.000 0.429 473 H N -0.369 118.691 119.070 -0.018 0.000 2.387 473 H HA -0.105 4.453 4.556 0.003 0.000 0.299 473 H C 2.115 177.355 175.328 -0.147 0.000 1.090 473 H CA 1.100 57.164 56.048 0.028 0.000 1.332 473 H CB 0.080 29.920 29.762 0.129 0.000 1.386 473 H HN 0.239 nan 8.280 nan 0.000 0.516 474 L N 0.144 121.333 121.223 -0.058 0.000 2.046 474 L HA -0.230 4.111 4.340 0.002 0.000 0.208 474 L C 2.541 179.377 176.870 -0.057 0.000 1.077 474 L CA 1.089 55.899 54.840 -0.049 0.000 0.747 474 L CB -0.479 41.505 42.059 -0.125 0.000 0.896 474 L HN 0.573 nan 8.230 nan 0.000 0.432 475 W N 0.987 122.083 121.300 -0.340 0.000 2.354 475 W HA -0.274 4.389 4.660 0.005 0.000 0.315 475 W C 2.243 178.486 176.519 -0.459 0.000 1.206 475 W CA 1.315 58.405 57.345 -0.426 0.000 1.290 475 W CB -0.353 28.748 29.460 -0.599 0.000 1.152 475 W HN 0.057 nan 8.180 nan 0.000 0.489 476 F N 1.549 121.107 119.950 -0.655 0.000 2.171 476 F HA -0.245 4.282 4.527 0.001 0.000 0.300 476 F C 2.654 177.907 175.800 -0.913 0.000 1.090 476 F CA 2.000 59.353 58.000 -1.079 0.000 1.293 476 F CB -1.577 36.485 39.000 -1.565 0.000 1.013 476 F HN 0.008 nan 8.300 nan 0.000 0.486 477 Q N 0.364 119.918 119.800 -0.410 0.000 2.124 477 Q HA -0.131 4.210 4.340 0.002 0.000 0.202 477 Q C 2.207 178.247 176.000 0.067 0.000 0.977 477 Q CA 2.116 57.946 55.803 0.045 0.000 0.850 477 Q CB -0.465 28.428 28.738 0.259 0.000 0.901 477 Q HN 0.248 nan 8.270 nan 0.000 0.429 478 S N -0.938 114.690 115.700 -0.120 0.000 2.368 478 S HA -0.100 4.371 4.470 0.002 0.000 0.224 478 S C 1.896 176.373 174.600 -0.204 0.000 1.029 478 S CA 1.189 59.312 58.200 -0.130 0.000 0.988 478 S CB -0.331 62.760 63.200 -0.180 0.000 0.838 478 S HN 0.270 nan 8.310 nan 0.000 0.462 479 V N 1.223 120.864 119.914 -0.454 0.000 2.343 479 V HA -0.154 3.968 4.120 0.002 0.000 0.247 479 V C 1.879 178.008 176.094 0.059 0.000 1.051 479 V CA 1.722 63.793 62.300 -0.380 0.000 1.036 479 V CB -0.739 30.654 31.823 -0.717 0.000 0.654 479 V HN 0.485 nan 8.190 nan 0.000 0.451 480 F N 1.006 121.002 119.950 0.077 0.000 2.161 480 F HA -0.121 4.405 4.527 -0.002 0.000 0.300 480 F C 1.437 177.348 175.800 0.185 0.000 1.089 480 F CA 1.019 59.154 58.000 0.225 0.000 1.282 480 F CB -0.259 38.903 39.000 0.270 0.000 1.010 480 F HN 0.204 nan 8.300 nan 0.000 0.485 484 R N 0.351 120.789 120.500 -0.104 0.000 2.105 484 R HA -0.237 4.105 4.340 0.002 0.000 0.239 484 R C 2.101 178.505 176.300 0.173 0.000 1.135 484 R CA 2.388 58.469 56.100 -0.030 0.000 0.967 484 R CB -0.180 30.045 30.300 -0.124 0.000 0.861 484 R HN 0.405 nan 8.270 nan 0.000 0.442 485 H N -0.617 118.509 119.070 0.094 0.000 2.387 485 H HA -0.135 4.422 4.556 0.002 0.000 0.299 485 H C 1.488 176.850 175.328 0.057 0.000 1.099 485 H CA 2.231 58.317 56.048 0.064 0.000 1.315 485 H CB -0.249 29.463 29.762 -0.082 0.000 1.380 485 H HN 0.183 nan 8.280 nan 0.000 0.513 486 F N -0.546 119.395 119.950 -0.015 0.000 2.234 486 F HA -0.138 4.389 4.527 0.000 0.000 0.299 486 F C 1.988 177.652 175.800 -0.227 0.000 1.087 486 F CA 1.206 59.117 58.000 -0.148 0.000 1.340 486 F CB -0.135 38.753 39.000 -0.188 0.000 1.031 486 F HN 0.368 nan 8.300 nan 0.000 0.500 487 H N -0.586 118.564 119.070 0.132 0.000 2.592 487 H HA 0.160 4.717 4.556 0.002 0.000 0.291 487 H C 1.303 176.629 175.328 -0.004 0.000 1.052 487 H CA 1.260 57.336 56.048 0.047 0.000 1.175 487 H CB -0.243 29.533 29.762 0.024 0.000 1.378 487 H HN 0.364 nan 8.280 nan 0.000 0.576 488 T N -4.502 110.070 114.554 0.029 0.000 3.211 488 T HA 0.003 4.355 4.350 0.002 0.000 0.261 488 T C 0.354 174.831 174.700 -0.373 0.000 0.880 488 T CA -0.214 61.829 62.100 -0.094 0.000 0.903 488 T CB 0.200 69.080 68.868 0.019 0.000 1.264 488 T HN 0.197 nan 8.240 nan 0.000 0.532 489 H N 3.342 122.236 119.070 -0.293 0.000 2.429 489 H HA 0.491 5.049 4.556 0.004 0.000 0.237 489 H C -2.698 172.446 175.328 -0.307 0.000 1.378 489 H CA -1.789 54.051 56.048 -0.345 0.000 1.170 489 H CB 0.389 29.785 29.762 -0.611 0.000 1.671 489 H HN 0.363 nan 8.280 nan 0.000 0.541 490 P HA -0.045 nan 4.420 nan 0.000 0.268 490 P C 0.350 177.610 177.300 -0.066 0.000 1.208 490 P CA -0.403 62.649 63.100 -0.080 0.000 0.777 490 P CB 1.437 33.105 31.700 -0.052 0.000 0.875 491 I N 4.401 124.948 120.570 -0.038 0.000 2.517 491 I HA 0.137 4.308 4.170 0.002 0.000 0.285 491 I C -1.575 174.532 176.117 -0.017 0.000 1.106 491 I CA -2.572 58.713 61.300 -0.026 0.000 1.402 491 I CB -0.260 37.740 38.000 0.000 0.000 1.399 491 I HN 0.293 nan 8.210 nan 0.000 0.535 492 P HA 0.052 nan 4.420 nan 0.000 0.267 492 P C -0.628 176.667 177.300 -0.009 0.000 1.200 492 P CA -0.413 62.678 63.100 -0.015 0.000 0.772 492 P CB 0.879 32.570 31.700 -0.015 0.000 0.855 493 L N 0.000 121.219 121.223 -0.007 0.000 2.949 493 L HA 0.000 4.341 4.340 0.002 0.000 0.249 493 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 493 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 493 L HN 0.000 nan 8.230 nan 0.000 0.502