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 3fwz_1_A DATA FIRST_RESID 411 DATA SEQUENCE SNAVDIcNHA LLVGYGRVGS LLGEKLLASD IPLVVIETSR TRVDELRERG DATA SEQUENCE VRAVLGNAAN EEIXQLAHLE cAKWLILTIP NGYEAGEIVA SARAKNPDIE DATA SEQUENCE IIARAHYDDE VAYITERGAN QVVXGEREIA RTXLELLETP 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 411 S HA 0.000 nan 4.470 nan 0.000 0.327 411 S C 0.000 174.583 174.600 -0.028 0.000 1.055 411 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 411 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 412 N N 0.622 119.303 118.700 -0.031 0.000 2.708 412 N HA -0.107 4.633 4.740 0.000 0.000 0.251 412 N C -0.111 175.372 175.510 -0.044 0.000 1.123 412 N CA 1.502 54.534 53.050 -0.031 0.000 0.739 412 N CB -1.483 36.993 38.487 -0.018 0.000 1.113 412 N HN 1.662 nan 8.380 nan 0.000 0.561 413 A N -1.241 121.541 122.820 -0.064 0.000 2.423 413 A HA 0.818 5.138 4.320 0.000 0.000 0.304 413 A C -0.026 177.467 177.584 -0.152 0.000 1.104 413 A CA -0.049 51.926 52.037 -0.102 0.000 0.757 413 A CB 1.922 20.868 19.000 -0.089 0.000 1.313 413 A HN 0.819 nan 8.150 nan 0.000 0.423 414 V N -1.551 118.206 119.914 -0.263 0.000 2.960 414 V HA 0.701 4.821 4.120 0.000 0.000 0.315 414 V C -0.622 175.171 176.094 -0.502 0.000 1.087 414 V CA -0.557 61.552 62.300 -0.318 0.000 0.982 414 V CB 2.100 33.738 31.823 -0.308 0.000 1.039 414 V HN 0.722 nan 8.190 nan 0.000 0.437 415 D N 0.970 121.196 120.400 -0.291 0.000 2.417 415 D HA 0.317 4.957 4.640 0.000 0.000 0.207 415 D C 0.628 176.952 176.300 0.039 0.000 1.075 415 D CA 0.366 54.290 54.000 -0.126 0.000 0.851 415 D CB 0.811 41.590 40.800 -0.034 0.000 0.976 415 D HN 0.646 nan 8.370 nan 0.000 0.505 416 I N 0.506 121.038 120.570 -0.063 0.000 2.823 416 I HA 0.075 4.245 4.170 0.000 0.000 0.290 416 I C -0.308 175.862 176.117 0.089 0.000 1.091 416 I CA 0.081 61.367 61.300 -0.024 0.000 1.365 416 I CB 0.765 38.684 38.000 -0.134 0.000 1.427 416 I HN -0.060 nan 8.210 nan 0.000 0.583 417 c N 3.725 122.422 118.600 0.161 0.000 3.213 417 c HA 0.395 4.965 4.570 0.000 0.000 0.319 417 c C 0.352 174.631 174.090 0.314 0.000 1.386 417 c CA -0.644 55.863 56.329 0.297 0.000 1.494 417 c CB 1.302 43.888 42.510 0.126 0.000 1.905 417 c HN 1.022 nan 8.230 nan 0.000 0.456 418 N N 0.417 119.250 118.700 0.222 0.000 2.741 418 N HA -0.166 4.574 4.740 0.000 0.000 0.250 418 N C -0.261 175.353 175.510 0.172 0.000 1.115 418 N CA 0.968 54.073 53.050 0.091 0.000 0.724 418 N CB -1.028 37.493 38.487 0.057 0.000 1.090 418 N HN 0.881 nan 8.380 nan 0.000 0.558 419 H N -0.925 118.219 119.070 0.123 0.000 2.544 419 H HA 0.744 5.300 4.556 0.000 0.000 0.342 419 H C 0.059 175.582 175.328 0.325 0.000 1.185 419 H CA -0.481 55.689 56.048 0.204 0.000 1.264 419 H CB 1.050 30.900 29.762 0.146 0.000 1.607 419 H HN 0.091 nan 8.280 nan 0.000 0.550 420 A N 2.154 125.208 122.820 0.389 0.000 2.354 420 A HA 0.334 4.654 4.320 0.000 0.000 0.281 420 A C -0.461 177.258 177.584 0.225 0.000 1.174 420 A CA -0.633 51.595 52.037 0.319 0.000 0.828 420 A CB -0.279 18.796 19.000 0.125 0.000 1.099 420 A HN 0.499 nan 8.150 nan 0.000 0.516 421 L N 4.119 125.431 121.223 0.148 0.000 2.264 421 L HA 0.549 4.889 4.340 0.000 0.000 0.287 421 L C -0.836 176.115 176.870 0.134 0.000 1.039 421 L CA -0.582 54.358 54.840 0.166 0.000 0.829 421 L CB 0.997 43.117 42.059 0.102 0.000 1.211 421 L HN 0.607 nan 8.230 nan 0.000 0.427 422 L N 6.575 127.881 121.223 0.138 0.000 2.287 422 L HA 0.549 4.890 4.340 0.000 0.000 0.287 422 L C -0.920 176.023 176.870 0.121 0.000 1.022 422 L CA -0.218 54.694 54.840 0.120 0.000 0.814 422 L CB 1.647 43.791 42.059 0.142 0.000 1.217 422 L HN 0.342 nan 8.230 nan 0.000 0.420 423 V N 5.635 125.608 119.914 0.098 0.000 2.364 423 V HA 0.828 4.948 4.120 0.000 0.000 0.272 423 V C 0.566 176.716 176.094 0.093 0.000 1.036 423 V CA 0.170 62.525 62.300 0.092 0.000 0.880 423 V CB 0.304 32.173 31.823 0.076 0.000 0.991 423 V HN 1.101 nan 8.190 nan 0.000 0.460 424 G N 4.093 112.962 108.800 0.115 0.000 2.907 424 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 424 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 424 G C -1.102 173.903 174.900 0.175 0.000 1.115 424 G CA -0.559 44.611 45.100 0.117 0.000 0.760 424 G HN 0.864 nan 8.290 nan 0.000 0.620 425 Y N 2.440 122.751 120.300 0.019 0.000 2.614 425 Y HA 0.507 5.057 4.550 0.000 0.000 0.296 425 Y C 1.225 177.132 175.900 0.012 0.000 0.942 425 Y CA 0.465 58.573 58.100 0.013 0.000 1.111 425 Y CB 0.234 38.701 38.460 0.012 0.000 1.182 425 Y HN 0.967 nan 8.280 nan 0.000 0.624 426 G N 0.311 109.111 108.800 0.001 0.000 2.882 426 G HA2 0.138 4.099 3.960 0.000 0.000 0.164 426 G HA3 0.138 4.099 3.960 0.000 0.000 0.164 426 G C 0.879 175.735 174.900 -0.074 0.000 1.429 426 G CA -0.476 44.619 45.100 -0.008 0.000 1.059 426 G HN 0.319 nan 8.290 nan 0.000 0.581 427 R N -1.306 119.167 120.500 -0.045 0.000 2.096 427 R HA -0.098 4.242 4.340 0.000 0.000 0.240 427 R C 2.525 178.774 176.300 -0.085 0.000 1.139 427 R CA 1.592 57.659 56.100 -0.055 0.000 0.952 427 R CB -0.648 29.636 30.300 -0.027 0.000 0.854 427 R HN 0.249 nan 8.270 nan 0.000 0.436 428 V N -0.567 119.304 119.914 -0.072 0.000 2.331 428 V HA -0.041 4.079 4.120 0.000 0.000 0.242 428 V C 2.340 178.345 176.094 -0.148 0.000 1.034 428 V CA 1.964 64.216 62.300 -0.080 0.000 1.027 428 V CB -0.841 30.961 31.823 -0.036 0.000 0.667 428 V HN 0.529 nan 8.190 nan 0.000 0.457 429 G N 0.555 109.253 108.800 -0.171 0.000 2.422 429 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 429 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 429 G C 1.865 176.368 174.900 -0.662 0.000 1.146 429 G CA 1.414 46.358 45.100 -0.260 0.000 0.769 429 G HN 0.624 nan 8.290 nan 0.000 0.547 430 S N 0.479 115.696 115.700 -0.805 0.000 2.402 430 S HA 0.039 4.509 4.470 0.000 0.000 0.229 430 S C 2.316 176.614 174.600 -0.504 0.000 1.021 430 S CA 0.920 58.454 58.200 -1.109 0.000 0.974 430 S CB -0.339 62.540 63.200 -0.534 0.000 0.800 430 S HN 0.292 nan 8.310 nan 0.000 0.484 431 L N 0.063 121.106 121.223 -0.299 0.000 2.056 431 L HA 0.016 4.356 4.340 0.000 0.000 0.207 431 L C 2.573 179.356 176.870 -0.144 0.000 1.078 431 L CA 0.798 55.537 54.840 -0.167 0.000 0.749 431 L CB -0.567 41.421 42.059 -0.118 0.000 0.901 431 L HN 0.271 nan 8.230 nan 0.000 0.433 432 L N -0.196 120.928 121.223 -0.165 0.000 2.017 432 L HA -0.110 4.230 4.340 0.000 0.000 0.208 432 L C 2.628 179.452 176.870 -0.076 0.000 1.073 432 L CA 1.926 56.695 54.840 -0.117 0.000 0.745 432 L CB -1.163 40.831 42.059 -0.108 0.000 0.894 432 L HN 0.213 nan 8.230 nan 0.000 0.432 433 G N -1.177 107.578 108.800 -0.075 0.000 2.491 433 G HA2 -0.362 3.598 3.960 0.000 0.000 0.218 433 G HA3 -0.362 3.598 3.960 0.000 0.000 0.218 433 G C 1.489 176.456 174.900 0.111 0.000 1.180 433 G CA 1.013 46.201 45.100 0.146 0.000 0.774 433 G HN 0.456 nan 8.290 nan 0.000 0.562 434 E N 0.122 120.352 120.200 0.049 0.000 2.033 434 E HA -0.207 4.143 4.350 0.000 0.000 0.199 434 E C 2.474 179.081 176.600 0.012 0.000 1.011 434 E CA 1.305 57.729 56.400 0.041 0.000 0.815 434 E CB -0.049 29.653 29.700 0.003 0.000 0.755 434 E HN 0.211 nan 8.360 nan 0.000 0.451 435 K N 0.243 120.631 120.400 -0.020 0.000 2.148 435 K HA -0.101 4.219 4.320 0.000 0.000 0.204 435 K C 2.344 178.921 176.600 -0.038 0.000 1.050 435 K CA 0.619 56.886 56.287 -0.033 0.000 0.942 435 K CB -0.294 32.175 32.500 -0.053 0.000 0.724 435 K HN 0.282 nan 8.250 nan 0.000 0.446 436 L N 0.713 121.912 121.223 -0.040 0.000 2.046 436 L HA -0.165 4.175 4.340 0.000 0.000 0.208 436 L C 2.435 179.298 176.870 -0.011 0.000 1.077 436 L CA 0.960 55.770 54.840 -0.050 0.000 0.747 436 L CB -0.447 41.580 42.059 -0.053 0.000 0.896 436 L HN 0.083 nan 8.230 nan 0.000 0.432 437 L N -0.563 120.671 121.223 0.018 0.000 2.046 437 L HA -0.204 4.136 4.340 0.000 0.000 0.208 437 L C 2.799 179.678 176.870 0.015 0.000 1.077 437 L CA 1.175 56.031 54.840 0.027 0.000 0.747 437 L CB -0.712 41.373 42.059 0.044 0.000 0.896 437 L HN 0.244 nan 8.230 nan 0.000 0.432 438 A N -0.635 122.189 122.820 0.008 0.000 2.015 438 A HA -0.126 4.195 4.320 0.000 0.000 0.219 438 A C 2.340 179.924 177.584 -0.001 0.000 1.163 438 A CA 1.807 53.846 52.037 0.003 0.000 0.646 438 A CB -0.669 18.330 19.000 -0.002 0.000 0.806 438 A HN 0.482 nan 8.150 nan 0.000 0.448 439 S N -1.355 114.340 115.700 -0.008 0.000 2.634 439 S HA 0.377 4.847 4.470 0.000 0.000 0.221 439 S C 0.799 175.401 174.600 0.005 0.000 0.952 439 S CA 1.434 59.628 58.200 -0.010 0.000 0.930 439 S CB -1.089 62.091 63.200 -0.033 0.000 0.780 439 S HN 1.572 nan 8.310 nan 0.000 0.498 440 D N 0.522 120.930 120.400 0.014 0.000 2.737 440 D HA -0.112 4.528 4.640 0.000 0.000 0.233 440 D C 0.058 176.386 176.300 0.046 0.000 1.155 440 D CA 1.070 55.088 54.000 0.029 0.000 0.667 440 D CB -2.283 38.535 40.800 0.029 0.000 1.060 440 D HN 0.404 nan 8.370 nan 0.000 0.427 441 I N -0.447 120.146 120.570 0.038 0.000 2.342 441 I HA 0.410 4.581 4.170 0.000 0.000 0.291 441 I C -1.926 174.250 176.117 0.098 0.000 1.010 441 I CA -3.075 58.267 61.300 0.070 0.000 1.308 441 I CB 0.770 38.756 38.000 -0.023 0.000 1.400 441 I HN 0.014 nan 8.210 nan 0.000 0.488 442 P HA 0.178 nan 4.420 nan 0.000 0.267 442 P C -0.689 176.723 177.300 0.185 0.000 1.205 442 P CA -0.176 63.014 63.100 0.149 0.000 0.765 442 P CB 0.630 32.437 31.700 0.180 0.000 0.828 443 L N 4.929 126.231 121.223 0.131 0.000 2.385 443 L HA 0.579 4.919 4.340 0.000 0.000 0.273 443 L C -1.269 175.668 176.870 0.112 0.000 0.990 443 L CA -0.582 54.340 54.840 0.137 0.000 0.821 443 L CB 2.176 44.291 42.059 0.093 0.000 1.279 443 L HN 0.073 nan 8.230 nan 0.000 0.412 444 V N 5.247 125.264 119.914 0.172 0.000 2.588 444 V HA 0.599 4.719 4.120 0.000 0.000 0.304 444 V C -0.619 175.543 176.094 0.113 0.000 1.042 444 V CA -0.711 61.652 62.300 0.105 0.000 0.877 444 V CB 2.118 34.010 31.823 0.114 0.000 0.996 444 V HN 0.527 nan 8.190 nan 0.000 0.425 445 V N 5.797 125.739 119.914 0.047 0.000 2.483 445 V HA 0.531 4.651 4.120 0.000 0.000 0.295 445 V C -0.193 175.929 176.094 0.046 0.000 1.035 445 V CA -0.499 61.836 62.300 0.058 0.000 0.896 445 V CB 1.885 33.700 31.823 -0.014 0.000 0.986 445 V HN 0.666 nan 8.190 nan 0.000 0.447 446 I N 4.045 124.659 120.570 0.074 0.000 2.354 446 I HA 0.513 4.683 4.170 0.000 0.000 0.292 446 I C -0.091 176.065 176.117 0.064 0.000 0.989 446 I CA -0.185 61.150 61.300 0.059 0.000 1.188 446 I CB 1.352 39.393 38.000 0.067 0.000 1.342 446 I HN 0.536 nan 8.210 nan 0.000 0.457 447 E N 3.133 123.360 120.200 0.045 0.000 2.314 447 E HA 0.234 4.585 4.350 0.000 0.000 0.272 447 E C 0.327 176.950 176.600 0.038 0.000 0.884 447 E CA -0.214 56.217 56.400 0.052 0.000 0.753 447 E CB 2.338 32.069 29.700 0.051 0.000 1.213 447 E HN 0.707 nan 8.360 nan 0.000 0.432 448 T N -1.443 113.135 114.554 0.041 0.000 3.055 448 T HA -0.031 4.319 4.350 0.000 0.000 0.265 448 T C 1.140 175.856 174.700 0.027 0.000 1.111 448 T CA 0.219 62.338 62.100 0.032 0.000 1.118 448 T CB 0.130 69.018 68.868 0.034 0.000 0.909 448 T HN 0.160 nan 8.240 nan 0.000 0.501 449 S N 1.067 116.785 115.700 0.031 0.000 2.448 449 S HA 0.341 4.812 4.470 0.000 0.000 0.279 449 S C 1.258 175.868 174.600 0.016 0.000 1.195 449 S CA -0.809 57.406 58.200 0.026 0.000 1.051 449 S CB 1.068 64.289 63.200 0.036 0.000 0.948 449 S HN 0.410 nan 8.310 nan 0.000 0.493 450 R N 4.020 124.526 120.500 0.011 0.000 2.091 450 R HA -0.074 4.266 4.340 0.000 0.000 0.238 450 R C 1.903 178.203 176.300 0.000 0.000 1.136 450 R CA 2.695 58.797 56.100 0.003 0.000 0.959 450 R CB -1.204 29.098 30.300 0.003 0.000 0.856 450 R HN 0.717 nan 8.270 nan 0.000 0.437 451 T N 0.249 114.806 114.554 0.006 0.000 2.684 451 T HA -0.115 4.236 4.350 0.000 0.000 0.267 451 T C 1.809 176.512 174.700 0.004 0.000 1.036 451 T CA 1.749 63.853 62.100 0.006 0.000 1.148 451 T CB -0.197 68.679 68.868 0.013 0.000 0.863 451 T HN 0.328 nan 8.240 nan 0.000 0.436 452 R N 0.183 120.690 120.500 0.013 0.000 2.075 452 R HA -0.016 4.324 4.340 0.000 0.000 0.232 452 R C 2.543 178.817 176.300 -0.043 0.000 1.126 452 R CA 0.894 57.000 56.100 0.009 0.000 0.963 452 R CB -0.612 29.720 30.300 0.054 0.000 0.858 452 R HN 0.223 nan 8.270 nan 0.000 0.435 453 V N 1.464 121.357 119.914 -0.035 0.000 2.295 453 V HA -0.255 3.866 4.120 0.000 0.000 0.246 453 V C 1.537 177.596 176.094 -0.058 0.000 1.049 453 V CA 1.956 64.223 62.300 -0.056 0.000 1.024 453 V CB -0.427 31.375 31.823 -0.034 0.000 0.648 453 V HN 0.267 nan 8.190 nan 0.000 0.447 454 D N -0.303 120.075 120.400 -0.037 0.000 2.117 454 D HA -0.201 4.440 4.640 0.000 0.000 0.197 454 D C 2.182 178.459 176.300 -0.038 0.000 0.987 454 D CA 1.675 55.656 54.000 -0.032 0.000 0.829 454 D CB -0.180 40.609 40.800 -0.019 0.000 0.961 454 D HN 0.681 nan 8.370 nan 0.000 0.460 455 E N 0.346 120.523 120.200 -0.038 0.000 2.077 455 E HA -0.150 4.200 4.350 0.000 0.000 0.193 455 E C 2.235 178.792 176.600 -0.072 0.000 0.989 455 E CA 0.666 57.042 56.400 -0.039 0.000 0.800 455 E CB -0.210 29.479 29.700 -0.019 0.000 0.746 455 E HN 0.204 nan 8.360 nan 0.000 0.452 456 L N 0.362 121.510 121.223 -0.125 0.000 2.017 456 L HA -0.179 4.161 4.340 0.000 0.000 0.208 456 L C 2.917 179.717 176.870 -0.117 0.000 1.073 456 L CA 1.598 56.328 54.840 -0.184 0.000 0.745 456 L CB -0.370 41.511 42.059 -0.295 0.000 0.894 456 L HN 0.119 nan 8.230 nan 0.000 0.432 457 R N -0.293 120.154 120.500 -0.089 0.000 2.081 457 R HA -0.205 4.136 4.340 0.000 0.000 0.235 457 R C 2.198 178.469 176.300 -0.048 0.000 1.131 457 R CA 1.427 57.489 56.100 -0.064 0.000 0.960 457 R CB -0.327 29.941 30.300 -0.052 0.000 0.856 457 R HN 0.391 nan 8.270 nan 0.000 0.436 458 E N 0.837 121.011 120.200 -0.043 0.000 2.209 458 E HA -0.176 4.174 4.350 0.000 0.000 0.196 458 E C 1.359 177.942 176.600 -0.028 0.000 0.993 458 E CA 1.021 57.403 56.400 -0.030 0.000 0.819 458 E CB 0.184 29.870 29.700 -0.023 0.000 0.745 458 E HN 0.222 nan 8.360 nan 0.000 0.477 459 R N -1.071 119.406 120.500 -0.037 0.000 2.359 459 R HA 0.107 4.447 4.340 0.000 0.000 0.231 459 R C 0.763 177.043 176.300 -0.032 0.000 0.913 459 R CA 0.474 56.556 56.100 -0.031 0.000 1.075 459 R CB 0.676 30.956 30.300 -0.033 0.000 1.087 459 R HN 0.230 nan 8.270 nan 0.000 0.515 460 G N 1.200 109.978 108.800 -0.037 0.000 2.176 460 G HA2 -0.243 3.717 3.960 0.000 0.000 0.252 460 G HA3 -0.243 3.717 3.960 0.000 0.000 0.252 460 G C -0.014 174.862 174.900 -0.040 0.000 1.024 460 G CA 0.120 45.201 45.100 -0.033 0.000 0.755 460 G HN 0.150 nan 8.290 nan 0.000 0.507 461 V N 0.353 120.230 119.914 -0.061 0.000 2.427 461 V HA 0.456 4.576 4.120 0.000 0.000 0.286 461 V C 1.101 177.147 176.094 -0.079 0.000 1.034 461 V CA -1.014 61.242 62.300 -0.073 0.000 0.893 461 V CB 1.506 33.255 31.823 -0.123 0.000 0.982 461 V HN 0.423 nan 8.190 nan 0.000 0.452 462 R N 2.824 123.287 120.500 -0.062 0.000 2.522 462 R HA 0.544 4.885 4.340 0.000 0.000 0.284 462 R C -0.051 176.207 176.300 -0.069 0.000 1.032 462 R CA 0.234 56.294 56.100 -0.066 0.000 1.049 462 R CB 0.503 30.762 30.300 -0.069 0.000 0.956 462 R HN 0.884 nan 8.270 nan 0.000 0.422 463 A N 2.845 125.623 122.820 -0.069 0.000 2.459 463 A HA 0.452 4.772 4.320 0.000 0.000 0.296 463 A C -1.047 176.511 177.584 -0.044 0.000 1.039 463 A CA -0.692 51.306 52.037 -0.064 0.000 0.698 463 A CB 1.660 20.601 19.000 -0.099 0.000 1.261 463 A HN 0.423 nan 8.150 nan 0.000 0.405 464 V N 3.088 122.989 119.914 -0.023 0.000 2.370 464 V HA 0.386 4.506 4.120 0.000 0.000 0.283 464 V C -0.265 175.827 176.094 -0.002 0.000 1.023 464 V CA -0.519 61.773 62.300 -0.013 0.000 0.857 464 V CB 1.300 33.123 31.823 -0.001 0.000 0.985 464 V HN 0.836 nan 8.190 nan 0.000 0.443 465 L N 5.587 126.808 121.223 -0.005 0.000 2.319 465 L HA 0.853 5.193 4.340 0.000 0.000 0.280 465 L C 0.448 177.325 176.870 0.011 0.000 1.099 465 L CA 1.311 56.153 54.840 0.003 0.000 0.828 465 L CB 0.351 42.409 42.059 -0.002 0.000 1.150 465 L HN 0.928 nan 8.230 nan 0.000 0.442 466 G N 3.576 112.387 108.800 0.019 0.000 2.369 466 G HA2 -0.014 3.946 3.960 0.000 0.000 0.293 466 G HA3 -0.014 3.946 3.960 0.000 0.000 0.293 466 G C -1.750 173.169 174.900 0.031 0.000 1.301 466 G CA -0.903 44.211 45.100 0.023 0.000 0.913 466 G HN 0.732 nan 8.290 nan 0.000 0.540 467 N N 0.485 119.205 118.700 0.033 0.000 2.426 467 N HA 0.487 5.227 4.740 0.000 0.000 0.275 467 N C 1.332 176.868 175.510 0.044 0.000 1.019 467 N CA 0.378 53.452 53.050 0.039 0.000 0.941 467 N CB 1.717 40.226 38.487 0.036 0.000 1.123 467 N HN 0.981 nan 8.380 nan 0.000 0.486 468 A N 3.410 126.261 122.820 0.050 0.000 2.125 468 A HA -0.037 4.283 4.320 0.000 0.000 0.219 468 A C 1.802 179.418 177.584 0.053 0.000 1.156 468 A CA 1.552 53.621 52.037 0.055 0.000 0.671 468 A CB -0.361 18.675 19.000 0.061 0.000 0.794 468 A HN 0.741 nan 8.150 nan 0.000 0.459 469 A N -0.259 122.592 122.820 0.051 0.000 2.168 469 A HA -0.006 4.314 4.320 0.000 0.000 0.215 469 A C 1.115 178.725 177.584 0.044 0.000 1.152 469 A CA 0.310 52.377 52.037 0.050 0.000 0.716 469 A CB -0.369 18.663 19.000 0.053 0.000 0.794 469 A HN 0.503 nan 8.150 nan 0.000 0.465 470 N N 0.581 119.305 118.700 0.041 0.000 2.422 470 N HA 0.067 4.807 4.740 0.000 0.000 0.264 470 N C 0.384 175.916 175.510 0.037 0.000 1.063 470 N CA -0.018 53.053 53.050 0.036 0.000 0.959 470 N CB 0.795 39.301 38.487 0.032 0.000 1.087 470 N HN 0.384 nan 8.380 nan 0.000 0.483 471 E N 1.849 122.070 120.200 0.034 0.000 2.118 471 E HA -0.229 4.122 4.350 0.000 0.000 0.195 471 E C 1.129 177.752 176.600 0.038 0.000 0.992 471 E CA 0.986 57.407 56.400 0.035 0.000 0.804 471 E CB 0.203 29.921 29.700 0.030 0.000 0.741 471 E HN 0.679 nan 8.360 nan 0.000 0.458 472 E N 0.877 121.097 120.200 0.033 0.000 2.106 472 E HA -0.156 4.194 4.350 0.000 0.000 0.192 472 E C 1.030 177.652 176.600 0.036 0.000 0.984 472 E CA 0.478 56.897 56.400 0.033 0.000 0.806 472 E CB 0.153 29.868 29.700 0.025 0.000 0.750 472 E HN 0.054 nan 8.360 nan 0.000 0.458 476 L N 1.294 122.555 121.223 0.064 0.000 2.079 476 L HA -0.061 4.279 4.340 0.000 0.000 0.210 476 L C 2.020 178.876 176.870 -0.023 0.000 1.081 476 L CA 1.701 56.547 54.840 0.010 0.000 0.752 476 L CB -0.269 41.790 42.059 -0.000 0.000 0.896 476 L HN 0.389 nan 8.230 nan 0.000 0.433 477 A N -2.541 120.309 122.820 0.049 0.000 2.278 477 A HA -0.006 4.315 4.320 0.000 0.000 0.212 477 A C 0.539 178.262 177.584 0.231 0.000 1.213 477 A CA -0.129 51.955 52.037 0.078 0.000 0.840 477 A CB -0.732 18.335 19.000 0.112 0.000 0.866 477 A HN 0.626 nan 8.150 nan 0.000 0.489 478 H N -2.267 116.867 119.070 0.107 0.000 2.770 478 H HA -0.186 4.370 4.556 0.000 0.000 0.309 478 H C 1.152 176.613 175.328 0.222 0.000 1.206 478 H CA 0.118 56.258 56.048 0.152 0.000 1.147 478 H CB -1.090 28.746 29.762 0.122 0.000 1.422 478 H HN 0.503 nan 8.280 nan 0.000 0.420 479 L N 1.769 123.133 121.223 0.235 0.000 2.021 479 L HA -0.255 4.085 4.340 0.000 0.000 0.215 479 L C 2.626 179.525 176.870 0.049 0.000 1.074 479 L CA 2.560 57.468 54.840 0.114 0.000 0.760 479 L CB -0.390 41.717 42.059 0.080 0.000 0.889 479 L HN 0.520 nan 8.230 nan 0.000 0.433 480 E N -0.390 119.834 120.200 0.040 0.000 2.233 480 E HA -0.282 4.068 4.350 0.000 0.000 0.199 480 E C 1.647 178.220 176.600 -0.044 0.000 1.004 480 E CA 1.760 58.150 56.400 -0.017 0.000 0.819 480 E CB -1.158 28.518 29.700 -0.040 0.000 0.738 480 E HN 0.788 nan 8.360 nan 0.000 0.478 481 c N -1.029 117.558 118.600 -0.022 0.000 3.512 481 c HA 0.806 5.377 4.570 0.000 0.000 0.276 481 c C 1.025 175.097 174.090 -0.030 0.000 1.592 481 c CA -0.613 55.699 56.329 -0.028 0.000 1.803 481 c CB -0.465 42.018 42.510 -0.044 0.000 2.996 481 c HN 0.387 nan 8.230 nan 0.000 0.590 482 A N 1.534 124.266 122.820 -0.147 0.000 2.407 482 A HA 0.421 4.741 4.320 0.000 0.000 0.248 482 A C 1.318 178.723 177.584 -0.298 0.000 1.082 482 A CA 0.059 51.804 52.037 -0.486 0.000 0.785 482 A CB 0.414 19.070 19.000 -0.574 0.000 1.020 482 A HN 0.603 nan 8.150 nan 0.000 0.489 483 K N 0.806 121.010 120.400 -0.327 0.000 2.166 483 K HA 0.047 4.367 4.320 0.000 0.000 0.201 483 K C -0.393 175.834 176.600 -0.623 0.000 1.052 483 K CA 0.576 56.531 56.287 -0.553 0.000 0.969 483 K CB 0.157 32.117 32.500 -0.900 0.000 0.761 483 K HN 0.756 nan 8.250 nan 0.000 0.459 484 W N 0.833 122.067 121.300 -0.110 0.000 2.819 484 W HA 0.342 5.003 4.660 0.001 0.000 0.337 484 W C -1.258 175.214 176.519 -0.078 0.000 1.077 484 W CA -1.246 56.056 57.345 -0.071 0.000 1.226 484 W CB 1.259 30.694 29.460 -0.042 0.000 1.419 484 W HN -0.169 nan 8.180 nan 0.000 0.502 485 L N 4.247 125.577 121.223 0.178 0.000 2.319 485 L HA 0.590 4.930 4.340 0.000 0.000 0.281 485 L C -0.938 176.001 176.870 0.115 0.000 1.005 485 L CA -0.522 54.385 54.840 0.112 0.000 0.828 485 L CB 0.858 42.953 42.059 0.061 0.000 1.227 485 L HN 0.274 nan 8.230 nan 0.000 0.415 486 I N 6.429 127.056 120.570 0.096 0.000 2.382 486 I HA 0.332 4.503 4.170 0.000 0.000 0.285 486 I C -0.724 175.424 176.117 0.051 0.000 1.007 486 I CA -0.394 60.943 61.300 0.061 0.000 1.142 486 I CB 1.284 39.301 38.000 0.028 0.000 1.289 486 I HN 0.398 nan 8.210 nan 0.000 0.453 487 L N 6.039 127.287 121.223 0.042 0.000 2.264 487 L HA 0.364 4.704 4.340 0.000 0.000 0.289 487 L C 0.987 177.875 176.870 0.029 0.000 1.044 487 L CA -0.191 54.675 54.840 0.042 0.000 0.807 487 L CB 1.256 43.341 42.059 0.044 0.000 1.192 487 L HN 0.678 nan 8.230 nan 0.000 0.425 488 T N -0.289 114.286 114.554 0.035 0.000 3.182 488 T HA 0.251 4.601 4.350 0.000 0.000 0.277 488 T C 0.451 175.178 174.700 0.046 0.000 1.013 488 T CA -0.449 61.666 62.100 0.025 0.000 0.900 488 T CB -0.317 68.553 68.868 0.004 0.000 1.098 488 T HN 0.445 nan 8.240 nan 0.000 0.543 489 I N -0.453 120.152 120.570 0.058 0.000 2.779 489 I HA 0.411 4.582 4.170 0.000 0.000 0.285 489 I C -1.620 174.555 176.117 0.097 0.000 1.134 489 I CA -2.212 59.131 61.300 0.071 0.000 1.398 489 I CB 1.102 39.144 38.000 0.070 0.000 1.404 489 I HN -0.219 nan 8.210 nan 0.000 0.587 490 P HA -0.059 nan 4.420 nan 0.000 0.230 490 P C 0.009 177.429 177.300 0.200 0.000 1.168 490 P CA 0.699 63.903 63.100 0.174 0.000 0.793 490 P CB 0.008 31.761 31.700 0.089 0.000 0.851 491 N N 0.776 119.559 118.700 0.138 0.000 2.414 491 N HA 0.102 4.842 4.740 0.000 0.000 0.256 491 N C 1.295 176.877 175.510 0.119 0.000 1.029 491 N CA 0.058 53.194 53.050 0.145 0.000 0.948 491 N CB 1.049 39.608 38.487 0.119 0.000 1.102 491 N HN -0.122 nan 8.380 nan 0.000 0.496 492 G N 2.802 111.657 108.800 0.092 0.000 2.448 492 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 492 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 492 G C 0.942 175.772 174.900 -0.116 0.000 1.135 492 G CA 0.617 45.701 45.100 -0.026 0.000 0.784 492 G HN 0.646 nan 8.290 nan 0.000 0.543 493 Y N 0.355 120.628 120.300 -0.045 0.000 2.163 493 Y HA -0.027 4.524 4.550 0.000 0.000 0.288 493 Y C 2.746 178.666 175.900 0.034 0.000 1.136 493 Y CA 1.508 59.492 58.100 -0.193 0.000 1.147 493 Y CB -0.106 38.140 38.460 -0.356 0.000 0.987 493 Y HN 0.267 nan 8.280 nan 0.000 0.509 494 E N 0.313 120.618 120.200 0.175 0.000 2.085 494 E HA -0.264 4.086 4.350 0.000 0.000 0.194 494 E C 2.326 179.008 176.600 0.137 0.000 0.994 494 E CA 1.125 57.610 56.400 0.142 0.000 0.801 494 E CB -0.207 29.556 29.700 0.105 0.000 0.743 494 E HN 0.434 nan 8.360 nan 0.000 0.453 495 A N 0.754 123.644 122.820 0.118 0.000 1.902 495 A HA -0.112 4.208 4.320 0.000 0.000 0.217 495 A C 2.451 180.106 177.584 0.117 0.000 1.181 495 A CA 1.764 53.859 52.037 0.097 0.000 0.623 495 A CB -1.289 17.752 19.000 0.069 0.000 0.818 495 A HN 0.466 nan 8.150 nan 0.000 0.443 496 G N -0.385 108.529 108.800 0.190 0.000 2.442 496 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 496 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 496 G C 1.401 176.394 174.900 0.155 0.000 1.141 496 G CA 1.101 46.330 45.100 0.214 0.000 0.763 496 G HN 0.686 nan 8.290 nan 0.000 0.554 497 E N -0.071 120.269 120.200 0.233 0.000 2.106 497 E HA -0.033 4.317 4.350 0.000 0.000 0.192 497 E C 2.471 179.123 176.600 0.087 0.000 0.984 497 E CA 0.551 57.045 56.400 0.156 0.000 0.806 497 E CB -0.113 29.690 29.700 0.171 0.000 0.750 497 E HN 0.500 nan 8.360 nan 0.000 0.458 498 I N 0.561 121.182 120.570 0.085 0.000 2.252 498 I HA -0.236 3.934 4.170 0.000 0.000 0.245 498 I C 2.311 178.453 176.117 0.043 0.000 1.102 498 I CA 0.668 62.005 61.300 0.061 0.000 1.385 498 I CB -0.150 37.889 38.000 0.064 0.000 1.064 498 I HN -0.020 nan 8.210 nan 0.000 0.414 499 V N 1.131 121.069 119.914 0.038 0.000 2.287 499 V HA -0.341 3.779 4.120 0.000 0.000 0.248 499 V C 2.746 178.838 176.094 -0.003 0.000 1.053 499 V CA 2.098 64.407 62.300 0.015 0.000 1.027 499 V CB -1.096 30.730 31.823 0.005 0.000 0.646 499 V HN 0.511 nan 8.190 nan 0.000 0.447 500 A N -0.673 122.140 122.820 -0.013 0.000 1.883 500 A HA -0.276 4.045 4.320 0.000 0.000 0.217 500 A C 2.578 180.157 177.584 -0.009 0.000 1.186 500 A CA 2.506 54.527 52.037 -0.028 0.000 0.624 500 A CB -0.914 18.064 19.000 -0.037 0.000 0.822 500 A HN 0.499 nan 8.150 nan 0.000 0.444 501 S N -0.672 115.033 115.700 0.009 0.000 2.368 501 S HA -0.004 4.466 4.470 0.000 0.000 0.224 501 S C 2.171 176.777 174.600 0.010 0.000 1.029 501 S CA 1.543 59.751 58.200 0.013 0.000 0.988 501 S CB -0.484 62.731 63.200 0.025 0.000 0.838 501 S HN 0.824 nan 8.310 nan 0.000 0.462 502 A N 1.621 124.449 122.820 0.012 0.000 1.898 502 A HA -0.017 4.303 4.320 0.000 0.000 0.216 502 A C 2.136 179.718 177.584 -0.004 0.000 1.181 502 A CA 1.821 53.863 52.037 0.008 0.000 0.620 502 A CB -0.711 18.298 19.000 0.015 0.000 0.819 502 A HN 0.512 nan 8.150 nan 0.000 0.442 503 R N 0.301 120.796 120.500 -0.008 0.000 2.092 503 R HA 0.039 4.379 4.340 0.000 0.000 0.231 503 R C 2.121 178.410 176.300 -0.018 0.000 1.119 503 R CA 1.800 57.890 56.100 -0.017 0.000 0.970 503 R CB -1.031 29.256 30.300 -0.022 0.000 0.864 503 R HN 0.371 nan 8.270 nan 0.000 0.440 504 A N 0.786 123.597 122.820 -0.014 0.000 1.917 504 A HA -0.214 4.106 4.320 0.000 0.000 0.219 504 A C 1.959 179.536 177.584 -0.012 0.000 1.182 504 A CA 2.007 54.036 52.037 -0.013 0.000 0.633 504 A CB -0.425 18.570 19.000 -0.008 0.000 0.819 504 A HN 0.417 nan 8.150 nan 0.000 0.448 505 K N -1.714 118.680 120.400 -0.010 0.000 2.305 505 K HA 0.020 4.340 4.320 0.000 0.000 0.199 505 K C -0.006 176.583 176.600 -0.019 0.000 1.047 505 K CA 0.494 56.774 56.287 -0.011 0.000 0.976 505 K CB 0.161 32.659 32.500 -0.005 0.000 0.765 505 K HN 0.395 nan 8.250 nan 0.000 0.474 506 N N -0.089 118.598 118.700 -0.023 0.000 2.599 506 N HA 0.105 4.845 4.740 0.000 0.000 0.283 506 N C -2.535 172.954 175.510 -0.036 0.000 1.160 506 N CA -1.645 51.385 53.050 -0.033 0.000 0.869 506 N CB 1.683 40.146 38.487 -0.040 0.000 1.448 506 N HN -0.238 nan 8.380 nan 0.000 0.535 507 P HA 0.061 nan 4.420 nan 0.000 0.229 507 P C 0.015 177.289 177.300 -0.044 0.000 1.160 507 P CA 0.849 63.927 63.100 -0.035 0.000 0.777 507 P CB 0.771 32.452 31.700 -0.032 0.000 0.814 508 D N -0.516 119.851 120.400 -0.056 0.000 2.338 508 D HA 0.074 4.714 4.640 0.000 0.000 0.208 508 D C 1.082 177.325 176.300 -0.095 0.000 0.997 508 D CA -0.111 53.845 54.000 -0.073 0.000 0.880 508 D CB -0.152 40.599 40.800 -0.081 0.000 0.980 508 D HN 0.189 nan 8.370 nan 0.000 0.509 509 I N 1.831 122.346 120.570 -0.092 0.000 2.683 509 I HA -0.095 4.075 4.170 0.000 0.000 0.286 509 I C 0.302 176.365 176.117 -0.089 0.000 1.175 509 I CA -0.180 61.051 61.300 -0.116 0.000 1.429 509 I CB 0.664 38.611 38.000 -0.088 0.000 1.371 509 I HN -0.193 nan 8.210 nan 0.000 0.569 510 E N 7.766 127.891 120.200 -0.125 0.000 2.257 510 E HA 0.318 4.668 4.350 0.000 0.000 0.278 510 E C -1.143 175.501 176.600 0.073 0.000 1.049 510 E CA -0.003 56.386 56.400 -0.018 0.000 0.876 510 E CB 0.548 30.254 29.700 0.010 0.000 1.035 510 E HN 0.448 nan 8.360 nan 0.000 0.419 511 I N 6.296 126.903 120.570 0.062 0.000 2.389 511 I HA 0.373 4.543 4.170 0.000 0.000 0.288 511 I C -0.429 175.726 176.117 0.063 0.000 0.999 511 I CA -0.694 60.644 61.300 0.063 0.000 1.129 511 I CB 1.147 39.164 38.000 0.029 0.000 1.288 511 I HN 0.478 nan 8.210 nan 0.000 0.444 512 I N 5.501 126.112 120.570 0.069 0.000 2.509 512 I HA 0.768 4.938 4.170 0.000 0.000 0.293 512 I C -0.226 175.904 176.117 0.022 0.000 1.020 512 I CA -0.448 60.876 61.300 0.040 0.000 1.088 512 I CB 2.096 40.119 38.000 0.038 0.000 1.267 512 I HN 0.623 nan 8.210 nan 0.000 0.430 513 A N 5.532 128.354 122.820 0.003 0.000 2.498 513 A HA 0.759 5.079 4.320 0.000 0.000 0.298 513 A C -0.944 176.621 177.584 -0.031 0.000 1.075 513 A CA -0.736 51.299 52.037 -0.003 0.000 0.714 513 A CB 1.972 20.976 19.000 0.006 0.000 1.299 513 A HN 0.772 nan 8.150 nan 0.000 0.407 514 R N 0.633 121.111 120.500 -0.036 0.000 2.457 514 R HA 0.748 5.088 4.340 0.000 0.000 0.284 514 R C -0.345 175.883 176.300 -0.121 0.000 1.024 514 R CA 0.362 56.408 56.100 -0.091 0.000 1.025 514 R CB 1.213 31.480 30.300 -0.055 0.000 1.063 514 R HN 1.255 nan 8.270 nan 0.000 0.493 515 A N 2.015 124.676 122.820 -0.265 0.000 2.588 515 A HA 0.431 4.751 4.320 0.000 0.000 0.290 515 A C -1.008 176.222 177.584 -0.591 0.000 1.136 515 A CA -0.700 51.190 52.037 -0.245 0.000 0.681 515 A CB 1.441 20.374 19.000 -0.112 0.000 1.282 515 A HN 0.943 nan 8.150 nan 0.000 0.421 516 H N -1.661 117.390 119.070 -0.031 0.000 3.622 516 H HA 0.248 4.804 4.556 0.000 0.000 0.259 516 H C -1.159 173.890 175.328 -0.465 0.000 1.145 516 H CA 0.544 56.462 56.048 -0.217 0.000 1.178 516 H CB 0.726 30.356 29.762 -0.219 0.000 1.542 516 H HN 0.567 nan 8.280 nan 0.000 0.586 517 Y N 0.344 120.679 120.300 0.058 0.000 2.553 517 Y HA 0.169 4.719 4.550 0.000 0.000 0.347 517 Y C 0.900 176.804 175.900 0.007 0.000 1.019 517 Y CA -1.007 57.119 58.100 0.043 0.000 1.032 517 Y CB 1.531 40.031 38.460 0.066 0.000 1.284 517 Y HN -0.195 nan 8.280 nan 0.000 0.466 518 D N 0.413 120.914 120.400 0.169 0.000 2.149 518 D HA -0.190 4.451 4.640 0.000 0.000 0.198 518 D C 1.480 177.832 176.300 0.088 0.000 0.990 518 D CA 1.942 55.997 54.000 0.092 0.000 0.839 518 D CB -0.080 40.767 40.800 0.078 0.000 0.948 518 D HN 0.782 nan 8.370 nan 0.000 0.460 519 D N 0.671 121.143 120.400 0.121 0.000 2.224 519 D HA -0.149 4.491 4.640 0.000 0.000 0.205 519 D C 1.460 177.762 176.300 0.004 0.000 0.965 519 D CA 0.628 54.688 54.000 0.101 0.000 0.852 519 D CB -0.337 40.552 40.800 0.149 0.000 0.947 519 D HN 0.295 nan 8.370 nan 0.000 0.494 520 E N 0.746 120.913 120.200 -0.055 0.000 2.072 520 E HA -0.095 4.255 4.350 0.000 0.000 0.191 520 E C 2.521 179.072 176.600 -0.081 0.000 0.985 520 E CA 0.659 56.918 56.400 -0.235 0.000 0.801 520 E CB 0.068 29.688 29.700 -0.134 0.000 0.750 520 E HN 0.104 nan 8.360 nan 0.000 0.452 521 V N 1.692 121.594 119.914 -0.020 0.000 2.287 521 V HA -0.330 3.790 4.120 0.000 0.000 0.248 521 V C 2.390 178.487 176.094 0.005 0.000 1.053 521 V CA 2.033 64.325 62.300 -0.012 0.000 1.027 521 V CB -0.848 30.970 31.823 -0.009 0.000 0.646 521 V HN 0.340 nan 8.190 nan 0.000 0.447 522 A N -1.093 121.742 122.820 0.026 0.000 1.883 522 A HA -0.292 4.028 4.320 0.000 0.000 0.217 522 A C 2.169 179.783 177.584 0.051 0.000 1.186 522 A CA 2.229 54.289 52.037 0.039 0.000 0.624 522 A CB -0.856 18.179 19.000 0.059 0.000 0.822 522 A HN 0.639 nan 8.150 nan 0.000 0.444 523 Y N 0.384 120.635 120.300 -0.082 0.000 2.128 523 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 523 Y C 2.043 177.895 175.900 -0.079 0.000 1.154 523 Y CA 2.011 60.058 58.100 -0.089 0.000 1.149 523 Y CB -0.231 38.082 38.460 -0.246 0.000 0.976 523 Y HN 0.285 nan 8.280 nan 0.000 0.505 524 I N -1.109 119.479 120.570 0.030 0.000 2.202 524 I HA -0.310 3.860 4.170 0.000 0.000 0.242 524 I C 2.260 178.341 176.117 -0.059 0.000 1.091 524 I CA 1.741 63.029 61.300 -0.021 0.000 1.368 524 I CB -0.701 37.304 38.000 0.009 0.000 1.058 524 I HN 0.158 nan 8.210 nan 0.000 0.410 525 T N 0.479 115.009 114.554 -0.040 0.000 2.720 525 T HA -0.221 4.129 4.350 0.000 0.000 0.268 525 T C 2.223 176.888 174.700 -0.057 0.000 1.037 525 T CA 1.893 63.971 62.100 -0.037 0.000 1.144 525 T CB -0.533 68.323 68.868 -0.021 0.000 0.864 525 T HN 0.599 nan 8.240 nan 0.000 0.444 526 E N 1.569 121.722 120.200 -0.078 0.000 2.160 526 E HA -0.167 4.183 4.350 0.000 0.000 0.195 526 E C 2.003 178.529 176.600 -0.123 0.000 0.991 526 E CA 1.248 57.591 56.400 -0.096 0.000 0.810 526 E CB -0.673 28.959 29.700 -0.112 0.000 0.742 526 E HN 0.570 nan 8.360 nan 0.000 0.466 527 R N -1.697 118.706 120.500 -0.163 0.000 2.317 527 R HA 0.329 4.669 4.340 0.000 0.000 0.208 527 R C 1.339 177.589 176.300 -0.083 0.000 0.914 527 R CA 0.518 56.529 56.100 -0.148 0.000 1.060 527 R CB 0.566 30.738 30.300 -0.214 0.000 1.015 527 R HN 0.509 nan 8.270 nan 0.000 0.498 528 G N -0.121 108.641 108.800 -0.063 0.000 2.154 528 G HA2 -0.222 3.738 3.960 0.000 0.000 0.186 528 G HA3 -0.222 3.738 3.960 0.000 0.000 0.186 528 G C 0.147 175.031 174.900 -0.026 0.000 1.000 528 G CA -0.259 44.817 45.100 -0.040 0.000 0.664 528 G HN 0.431 nan 8.290 nan 0.000 0.513 529 A N -0.041 122.765 122.820 -0.024 0.000 2.498 529 A HA 0.583 4.903 4.320 0.000 0.000 0.239 529 A C 1.159 178.740 177.584 -0.005 0.000 1.068 529 A CA 1.089 53.121 52.037 -0.008 0.000 0.766 529 A CB 0.103 19.099 19.000 -0.006 0.000 1.003 529 A HN 0.466 nan 8.150 nan 0.000 0.497 530 N N 0.040 118.744 118.700 0.007 0.000 2.250 530 N HA -0.018 4.722 4.740 0.000 0.000 0.181 530 N C -0.129 175.388 175.510 0.011 0.000 1.017 530 N CA 1.061 54.117 53.050 0.011 0.000 0.866 530 N CB 0.105 38.606 38.487 0.024 0.000 0.985 530 N HN 0.652 nan 8.380 nan 0.000 0.429 531 Q N 0.295 120.103 119.800 0.013 0.000 2.289 531 Q HA 0.432 4.772 4.340 0.000 0.000 0.270 531 Q C -1.435 174.561 176.000 -0.006 0.000 1.038 531 Q CA -0.473 55.333 55.803 0.005 0.000 0.812 531 Q CB 2.874 31.619 28.738 0.011 0.000 1.300 531 Q HN -0.144 nan 8.270 nan 0.000 0.427 532 V N 2.098 122.001 119.914 -0.018 0.000 2.487 532 V HA 0.615 4.735 4.120 0.000 0.000 0.298 532 V C 0.101 176.166 176.094 -0.048 0.000 1.028 532 V CA -0.654 61.627 62.300 -0.032 0.000 0.860 532 V CB 1.910 33.713 31.823 -0.033 0.000 0.991 532 V HN 0.551 nan 8.190 nan 0.000 0.427 536 E N 1.168 121.339 120.200 -0.049 0.000 2.152 536 E HA 0.150 4.500 4.350 0.000 0.000 0.192 536 E C 2.489 179.061 176.600 -0.046 0.000 0.983 536 E CA 0.699 57.073 56.400 -0.043 0.000 0.818 536 E CB -0.091 29.566 29.700 -0.072 0.000 0.758 536 E HN 0.434 nan 8.360 nan 0.000 0.467 537 R N 0.510 120.975 120.500 -0.058 0.000 2.081 537 R HA -0.094 4.246 4.340 0.000 0.000 0.235 537 R C 1.867 178.144 176.300 -0.037 0.000 1.131 537 R CA 1.183 57.256 56.100 -0.044 0.000 0.960 537 R CB -0.134 30.138 30.300 -0.048 0.000 0.856 537 R HN 0.136 nan 8.270 nan 0.000 0.436 538 E N 0.787 120.961 120.200 -0.043 0.000 2.150 538 E HA -0.120 4.230 4.350 0.000 0.000 0.193 538 E C 2.072 178.656 176.600 -0.027 0.000 0.985 538 E CA 0.864 57.243 56.400 -0.035 0.000 0.814 538 E CB -0.166 29.510 29.700 -0.041 0.000 0.752 538 E HN 0.389 nan 8.360 nan 0.000 0.466 539 I N 1.306 121.861 120.570 -0.024 0.000 2.163 539 I HA -0.285 3.885 4.170 0.000 0.000 0.243 539 I C 2.478 178.585 176.117 -0.017 0.000 1.085 539 I CA 1.320 62.609 61.300 -0.018 0.000 1.347 539 I CB -0.383 37.608 38.000 -0.015 0.000 1.044 539 I HN 0.011 nan 8.210 nan 0.000 0.408 540 A N 0.571 123.380 122.820 -0.019 0.000 1.902 540 A HA -0.239 4.081 4.320 0.000 0.000 0.217 540 A C 2.463 180.038 177.584 -0.015 0.000 1.181 540 A CA 1.726 53.754 52.037 -0.016 0.000 0.623 540 A CB -0.646 18.345 19.000 -0.016 0.000 0.818 540 A HN 0.352 nan 8.150 nan 0.000 0.443 541 R N -0.569 119.920 120.500 -0.017 0.000 2.081 541 R HA -0.066 4.274 4.340 0.000 0.000 0.235 541 R C 0.652 176.943 176.300 -0.014 0.000 1.131 541 R CA 1.551 57.641 56.100 -0.016 0.000 0.960 541 R CB -0.521 29.768 30.300 -0.018 0.000 0.856 541 R HN 0.476 nan 8.270 nan 0.000 0.436 545 E N 1.119 121.314 120.200 -0.009 0.000 2.085 545 E HA -0.168 4.182 4.350 0.000 0.000 0.194 545 E C 2.008 178.603 176.600 -0.008 0.000 0.994 545 E CA 1.626 58.021 56.400 -0.008 0.000 0.801 545 E CB 0.030 29.724 29.700 -0.010 0.000 0.743 545 E HN 0.399 nan 8.360 nan 0.000 0.453 546 L N 0.504 121.723 121.223 -0.008 0.000 2.046 546 L HA -0.205 4.135 4.340 0.000 0.000 0.208 546 L C 2.456 179.322 176.870 -0.006 0.000 1.077 546 L CA 0.945 55.781 54.840 -0.007 0.000 0.747 546 L CB -0.374 41.681 42.059 -0.008 0.000 0.896 546 L HN 0.168 nan 8.230 nan 0.000 0.432 547 L N -0.576 120.643 121.223 -0.006 0.000 2.141 547 L HA -0.178 4.163 4.340 0.000 0.000 0.209 547 L C 2.197 179.064 176.870 -0.005 0.000 1.094 547 L CA 1.136 55.973 54.840 -0.005 0.000 0.763 547 L CB -0.349 41.707 42.059 -0.005 0.000 0.908 547 L HN 0.294 nan 8.230 nan 0.000 0.437 548 E N -1.030 119.167 120.200 -0.005 0.000 2.478 548 E HA 0.008 4.359 4.350 0.000 0.000 0.194 548 E C 0.191 176.788 176.600 -0.004 0.000 1.045 548 E CA 0.004 56.401 56.400 -0.004 0.000 0.868 548 E CB 0.199 29.896 29.700 -0.005 0.000 0.885 548 E HN 0.319 nan 8.360 nan 0.000 0.505 549 T N 3.632 118.183 114.554 -0.005 0.000 2.832 549 T HA 0.168 4.518 4.350 0.000 0.000 0.296 549 T C -1.645 173.052 174.700 -0.004 0.000 0.968 549 T CA -1.289 60.808 62.100 -0.005 0.000 1.107 549 T CB 0.919 69.784 68.868 -0.005 0.000 0.916 549 T HN 0.078 nan 8.240 nan 0.000 0.517 550 P HA 0.000 nan 4.420 nan 0.000 0.216 550 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 550 P CB 0.000 31.698 31.700 -0.003 0.000 0.726