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 1iv4_1_C DATA FIRST_RESID 402 DATA SEQUENCE RIGYGEDSHR LEEGRPLYLC GLLIPSPVGA LAHSDGDAAM HALTDALLSA DATA SEQUENCE YGLGDIGLLF PDTDPRWRGE RSEVFLREAM RLVEARGAKL LQASLVLTLD DATA SEQUENCE RPKLGPHRKA LVDSLSRLMR LPQDRIGLTF KTSEGLAPSH VQARAVVLLD 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 402 R HA 0.000 nan 4.340 nan 0.000 0.208 402 R C 0.000 176.281 176.300 -0.031 0.000 0.893 402 R CA 0.000 56.053 56.100 -0.078 0.000 0.921 402 R CB 0.000 30.188 30.300 -0.187 0.000 0.687 403 I N 0.197 120.748 120.570 -0.031 0.000 2.785 403 I HA 0.821 4.991 4.170 -0.000 0.000 0.302 403 I C -0.780 175.353 176.117 0.026 0.000 1.069 403 I CA -0.474 60.833 61.300 0.010 0.000 1.045 403 I CB 2.390 40.398 38.000 0.014 0.000 1.236 403 I HN 0.741 nan 8.210 nan 0.000 0.429 404 G N 4.248 113.089 108.800 0.068 0.000 2.667 404 G HA2 0.506 4.466 3.960 -0.000 0.000 0.298 404 G HA3 0.506 4.466 3.960 -0.000 0.000 0.298 404 G C -2.508 172.487 174.900 0.158 0.000 1.377 404 G CA -0.341 44.815 45.100 0.094 0.000 0.964 404 G HN 0.492 nan 8.290 nan 0.000 0.493 405 Y N 0.714 121.025 120.300 0.018 0.000 2.391 405 Y HA 0.714 5.264 4.550 -0.000 0.000 0.341 405 Y C 0.154 176.069 175.900 0.025 0.000 0.965 405 Y CA -0.585 57.526 58.100 0.019 0.000 1.067 405 Y CB 2.227 40.693 38.460 0.010 0.000 1.199 405 Y HN 0.842 nan 8.280 nan 0.000 0.450 406 G N 4.231 112.682 108.800 -0.583 0.000 2.660 406 G HA2 0.637 4.597 3.960 -0.000 0.000 0.294 406 G HA3 0.637 4.597 3.960 -0.000 0.000 0.294 406 G C -1.835 172.768 174.900 -0.494 0.000 1.369 406 G CA -0.931 43.936 45.100 -0.389 0.000 0.912 406 G HN 0.567 nan 8.290 nan 0.000 0.479 407 E N -0.329 119.712 120.200 -0.264 0.000 2.367 407 E HA 0.528 4.878 4.350 -0.000 0.000 0.273 407 E C -1.777 174.792 176.600 -0.052 0.000 0.903 407 E CA -0.767 55.533 56.400 -0.167 0.000 0.764 407 E CB 3.140 32.767 29.700 -0.122 0.000 1.252 407 E HN 0.398 nan 8.360 nan 0.000 0.446 408 D N 0.082 120.477 120.400 -0.008 0.000 2.609 408 D HA 0.517 5.157 4.640 -0.000 0.000 0.239 408 D C -1.727 174.584 176.300 0.019 0.000 1.229 408 D CA -0.264 53.753 54.000 0.028 0.000 0.808 408 D CB 1.990 42.875 40.800 0.141 0.000 1.448 408 D HN 0.414 nan 8.370 nan 0.000 0.433 409 S N 0.713 116.379 115.700 -0.055 0.000 2.565 409 S HA 0.670 5.140 4.470 -0.000 0.000 0.269 409 S C -1.535 172.953 174.600 -0.187 0.000 1.153 409 S CA -0.840 57.360 58.200 0.001 0.000 0.835 409 S CB 1.861 65.079 63.200 0.030 0.000 1.122 409 S HN 0.489 nan 8.310 nan 0.000 0.462 410 H N 0.074 119.246 119.070 0.170 0.000 2.996 410 H HA 0.467 5.023 4.556 -0.000 0.000 0.368 410 H C -0.534 174.815 175.328 0.036 0.000 1.185 410 H CA -0.673 55.453 56.048 0.129 0.000 1.160 410 H CB 2.042 31.849 29.762 0.075 0.000 1.820 410 H HN 0.662 nan 8.280 nan 0.000 0.547 411 R N 1.383 121.880 120.500 -0.005 0.000 2.641 411 R HA 0.325 4.664 4.340 -0.000 0.000 0.269 411 R C -0.516 175.698 176.300 -0.143 0.000 1.074 411 R CA -0.254 55.609 56.100 -0.395 0.000 1.133 411 R CB 0.543 30.645 30.300 -0.331 0.000 1.029 411 R HN 0.374 nan 8.270 nan 0.000 0.488 412 L N 2.283 123.397 121.223 -0.182 0.000 2.334 412 L HA 0.463 4.803 4.340 -0.000 0.000 0.276 412 L C -0.262 176.566 176.870 -0.069 0.000 1.014 412 L CA -0.480 54.312 54.840 -0.080 0.000 0.815 412 L CB 1.930 43.956 42.059 -0.056 0.000 1.268 412 L HN 0.565 nan 8.230 nan 0.000 0.428 413 E N 1.670 121.844 120.200 -0.044 0.000 2.293 413 E HA 0.281 4.631 4.350 -0.000 0.000 0.270 413 E C -1.203 175.379 176.600 -0.031 0.000 0.879 413 E CA -0.816 55.563 56.400 -0.035 0.000 0.756 413 E CB 2.515 32.199 29.700 -0.027 0.000 1.208 413 E HN 0.518 nan 8.360 nan 0.000 0.428 414 E N 0.037 120.222 120.200 -0.026 0.000 2.502 414 E HA 0.099 4.449 4.350 -0.000 0.000 0.261 414 E C 0.776 177.361 176.600 -0.025 0.000 0.974 414 E CA 1.105 57.490 56.400 -0.025 0.000 0.936 414 E CB 0.321 30.009 29.700 -0.019 0.000 0.926 414 E HN 0.842 nan 8.360 nan 0.000 0.459 415 G N 3.039 111.821 108.800 -0.030 0.000 2.159 415 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.256 415 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.256 415 G C 0.040 174.922 174.900 -0.031 0.000 0.977 415 G CA 0.020 45.103 45.100 -0.029 0.000 0.652 415 G HN 0.456 nan 8.290 nan 0.000 0.531 416 R N 0.602 121.082 120.500 -0.034 0.000 2.732 416 R HA 0.555 4.895 4.340 -0.000 0.000 0.278 416 R C -2.567 173.700 176.300 -0.055 0.000 0.976 416 R CA -1.948 54.135 56.100 -0.029 0.000 0.963 416 R CB 1.770 32.060 30.300 -0.017 0.000 1.150 416 R HN 0.106 nan 8.270 nan 0.000 0.478 417 P HA 0.051 nan 4.420 nan 0.000 0.275 417 P C -0.989 176.190 177.300 -0.203 0.000 1.227 417 P CA -0.418 62.577 63.100 -0.175 0.000 0.781 417 P CB 0.727 32.319 31.700 -0.181 0.000 0.906 418 L N 4.814 125.842 121.223 -0.324 0.000 2.265 418 L HA 0.397 4.737 4.340 -0.000 0.000 0.289 418 L C -1.223 175.390 176.870 -0.428 0.000 1.033 418 L CA -0.705 53.983 54.840 -0.254 0.000 0.814 418 L CB -0.020 41.932 42.059 -0.179 0.000 1.203 418 L HN 0.196 nan 8.230 nan 0.000 0.423 419 Y N 5.834 126.066 120.300 -0.113 0.000 2.331 419 Y HA 0.684 5.234 4.550 -0.000 0.000 0.338 419 Y C -0.419 175.410 175.900 -0.118 0.000 0.992 419 Y CA -0.554 57.475 58.100 -0.118 0.000 1.121 419 Y CB 1.432 39.817 38.460 -0.125 0.000 1.184 419 Y HN 0.422 nan 8.280 nan 0.000 0.469 420 L N 2.363 123.595 121.223 0.015 0.000 2.455 420 L HA 0.351 4.691 4.340 -0.000 0.000 0.264 420 L C -0.289 176.588 176.870 0.012 0.000 0.968 420 L CA -0.940 53.900 54.840 -0.000 0.000 0.827 420 L CB 2.127 44.173 42.059 -0.021 0.000 1.317 420 L HN 0.926 nan 8.230 nan 0.000 0.407 421 C N 2.509 121.820 119.300 0.018 0.000 4.331 421 C HA -0.139 4.321 4.460 -0.000 0.000 0.293 421 C C 1.467 176.466 174.990 0.016 0.000 1.436 421 C CA 0.774 59.808 59.018 0.027 0.000 1.993 421 C CB -2.401 25.372 27.740 0.055 0.000 1.266 421 C HN 1.388 nan 8.230 nan 0.000 0.795 422 G N -1.444 107.364 108.800 0.012 0.000 2.175 422 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 422 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 422 G C -0.166 174.762 174.900 0.047 0.000 0.982 422 G CA 0.343 45.450 45.100 0.010 0.000 0.641 422 G HN 0.775 nan 8.290 nan 0.000 0.527 423 L N 0.181 121.429 121.223 0.042 0.000 2.342 423 L HA 0.714 5.054 4.340 -0.000 0.000 0.271 423 L C 0.412 177.255 176.870 -0.045 0.000 1.008 423 L CA -1.119 53.726 54.840 0.007 0.000 0.818 423 L CB 2.061 44.089 42.059 -0.051 0.000 1.296 423 L HN 0.120 nan 8.230 nan 0.000 0.427 424 L N 3.819 124.963 121.223 -0.131 0.000 2.281 424 L HA 0.383 4.723 4.340 -0.000 0.000 0.285 424 L C -0.586 176.081 176.870 -0.338 0.000 1.074 424 L CA -0.360 54.232 54.840 -0.413 0.000 0.817 424 L CB 0.461 42.247 42.059 -0.456 0.000 1.168 424 L HN 0.383 nan 8.230 nan 0.000 0.434 425 I N 6.487 126.837 120.570 -0.367 0.000 2.336 425 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 425 I C -2.029 173.915 176.117 -0.289 0.000 0.991 425 I CA -2.588 58.493 61.300 -0.366 0.000 1.227 425 I CB 0.871 38.683 38.000 -0.312 0.000 1.366 425 I HN 0.427 nan 8.210 nan 0.000 0.466 426 P HA 0.099 nan 4.420 nan 0.000 0.263 426 P C -0.273 176.971 177.300 -0.094 0.000 1.195 426 P CA 0.485 63.503 63.100 -0.135 0.000 0.762 426 P CB 0.601 32.261 31.700 -0.066 0.000 0.799 427 S N 3.305 118.952 115.700 -0.089 0.000 2.565 427 S HA 0.478 4.948 4.470 -0.000 0.000 0.274 427 S C -2.295 172.268 174.600 -0.060 0.000 1.144 427 S CA -0.963 57.195 58.200 -0.070 0.000 0.849 427 S CB 0.973 64.118 63.200 -0.092 0.000 1.103 427 S HN 0.229 nan 8.310 nan 0.000 0.455 428 P HA 0.198 nan 4.420 nan 0.000 0.245 428 P C 0.140 177.417 177.300 -0.039 0.000 1.206 428 P CA 0.389 63.467 63.100 -0.037 0.000 0.781 428 P CB -0.178 31.506 31.700 -0.027 0.000 0.994 429 V N -4.264 115.622 119.914 -0.046 0.000 3.078 429 V HA 0.987 5.106 4.120 -0.000 0.000 0.311 429 V C -0.450 175.610 176.094 -0.057 0.000 1.138 429 V CA -0.661 61.612 62.300 -0.044 0.000 1.007 429 V CB 1.706 33.507 31.823 -0.036 0.000 1.045 429 V HN 0.126 nan 8.190 nan 0.000 0.432 430 G N 0.022 108.793 108.800 -0.049 0.000 2.684 430 G HA2 0.828 4.788 3.960 -0.000 0.000 0.290 430 G HA3 0.828 4.788 3.960 -0.000 0.000 0.290 430 G C -0.787 174.096 174.900 -0.027 0.000 1.425 430 G CA -0.414 44.656 45.100 -0.050 0.000 0.822 430 G HN 1.611 nan 8.290 nan 0.000 0.482 431 A N -0.232 122.578 122.820 -0.017 0.000 2.401 431 A HA 0.554 4.874 4.320 -0.000 0.000 0.259 431 A C 0.080 177.664 177.584 -0.000 0.000 1.103 431 A CA -0.322 51.706 52.037 -0.014 0.000 0.789 431 A CB 0.660 19.607 19.000 -0.089 0.000 1.035 431 A HN 1.480 nan 8.150 nan 0.000 0.491 432 L N 3.160 124.395 121.223 0.020 0.000 2.397 432 L HA 0.653 4.993 4.340 -0.000 0.000 0.263 432 L C 0.056 176.977 176.870 0.084 0.000 1.136 432 L CA 0.396 55.252 54.840 0.027 0.000 1.019 432 L CB -0.174 41.890 42.059 0.008 0.000 1.352 432 L HN 0.794 nan 8.230 nan 0.000 0.420 433 A N 1.590 124.459 122.820 0.081 0.000 2.587 433 A HA 0.437 4.757 4.320 -0.000 0.000 0.293 433 A C 0.032 177.701 177.584 0.141 0.000 1.087 433 A CA -0.612 51.537 52.037 0.186 0.000 0.692 433 A CB 0.774 19.938 19.000 0.273 0.000 1.291 433 A HN 0.658 nan 8.150 nan 0.000 0.407 434 H N 0.542 119.675 119.070 0.105 0.000 2.457 434 H HA -0.043 4.513 4.556 -0.000 0.000 0.297 434 H C 1.640 177.018 175.328 0.084 0.000 1.092 434 H CA 1.969 58.067 56.048 0.084 0.000 1.309 434 H CB 0.077 29.889 29.762 0.083 0.000 1.382 434 H HN 0.689 nan 8.280 nan 0.000 0.535 435 S N -0.239 115.590 115.700 0.215 0.000 2.623 435 S HA 0.070 4.540 4.470 -0.000 0.000 0.287 435 S C 1.081 175.696 174.600 0.024 0.000 1.123 435 S CA -0.237 58.059 58.200 0.160 0.000 1.016 435 S CB 0.888 64.258 63.200 0.283 0.000 1.233 435 S HN 0.334 nan 8.310 nan 0.000 0.512 436 D N -0.815 119.554 120.400 -0.052 0.000 2.378 436 D HA 0.140 4.780 4.640 -0.000 0.000 0.227 436 D C 1.351 177.536 176.300 -0.192 0.000 1.012 436 D CA 0.714 54.581 54.000 -0.223 0.000 0.905 436 D CB -1.180 39.298 40.800 -0.536 0.000 0.895 436 D HN 1.172 nan 8.370 nan 0.000 0.532 437 G N 0.713 109.325 108.800 -0.313 0.000 2.233 437 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.270 437 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.270 437 G C -0.112 174.433 174.900 -0.592 0.000 1.011 437 G CA 0.281 44.880 45.100 -0.835 0.000 0.762 437 G HN 0.553 nan 8.290 nan 0.000 0.511 438 D N 0.489 120.598 120.400 -0.485 0.000 2.416 438 D HA 0.515 5.155 4.640 -0.000 0.000 0.240 438 D C 1.595 177.644 176.300 -0.418 0.000 1.250 438 D CA 0.517 54.312 54.000 -0.341 0.000 0.967 438 D CB 0.345 40.997 40.800 -0.246 0.000 1.059 438 D HN 0.367 nan 8.370 nan 0.000 0.512 439 A N 3.885 126.637 122.820 -0.114 0.000 1.972 439 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 439 A C 2.130 179.728 177.584 0.024 0.000 1.169 439 A CA 1.664 53.734 52.037 0.055 0.000 0.635 439 A CB -0.269 18.824 19.000 0.156 0.000 0.810 439 A HN 0.594 nan 8.150 nan 0.000 0.446 440 A N -0.522 122.299 122.820 0.002 0.000 1.855 440 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 440 A C 2.187 179.786 177.584 0.025 0.000 1.191 440 A CA 1.832 53.886 52.037 0.028 0.000 0.613 440 A CB -0.477 18.548 19.000 0.042 0.000 0.829 440 A HN 0.441 nan 8.150 nan 0.000 0.442 441 M N -0.825 118.768 119.600 -0.011 0.000 2.296 441 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 441 M C 1.866 178.257 176.300 0.152 0.000 1.064 441 M CA 1.313 56.636 55.300 0.038 0.000 1.109 441 M CB -1.298 31.306 32.600 0.007 0.000 1.396 441 M HN 0.621 nan 8.290 nan 0.000 0.430 442 H N -0.099 119.008 119.070 0.061 0.000 2.363 442 H HA 0.003 4.559 4.556 -0.000 0.000 0.301 442 H C 2.250 177.594 175.328 0.027 0.000 1.074 442 H CA 0.907 56.994 56.048 0.065 0.000 1.354 442 H CB 0.162 29.992 29.762 0.113 0.000 1.397 442 H HN 0.422 nan 8.280 nan 0.000 0.516 443 A N 1.286 124.191 122.820 0.141 0.000 1.908 443 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 443 A C 2.379 179.968 177.584 0.009 0.000 1.181 443 A CA 1.230 53.285 52.037 0.029 0.000 0.627 443 A CB -0.816 18.178 19.000 -0.010 0.000 0.818 443 A HN 0.267 nan 8.150 nan 0.000 0.445 444 L N -0.776 120.469 121.223 0.036 0.000 2.046 444 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 444 L C 2.815 179.714 176.870 0.049 0.000 1.077 444 L CA 1.768 56.629 54.840 0.035 0.000 0.747 444 L CB -0.870 41.213 42.059 0.040 0.000 0.896 444 L HN 0.366 nan 8.230 nan 0.000 0.432 445 T N -1.185 113.410 114.554 0.070 0.000 2.708 445 T HA -0.183 4.166 4.350 -0.000 0.000 0.266 445 T C 1.497 176.240 174.700 0.071 0.000 1.037 445 T CA 1.465 63.610 62.100 0.076 0.000 1.146 445 T CB -0.245 68.670 68.868 0.079 0.000 0.865 445 T HN 0.270 nan 8.240 nan 0.000 0.435 446 D N 1.174 121.603 120.400 0.049 0.000 2.123 446 D HA -0.017 4.622 4.640 -0.000 0.000 0.196 446 D C 2.321 178.635 176.300 0.023 0.000 0.992 446 D CA 1.216 55.231 54.000 0.025 0.000 0.833 446 D CB -0.436 40.360 40.800 -0.007 0.000 0.954 446 D HN 0.389 nan 8.370 nan 0.000 0.455 447 A N 0.360 123.185 122.820 0.009 0.000 1.902 447 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 447 A C 2.405 180.029 177.584 0.066 0.000 1.181 447 A CA 0.866 52.916 52.037 0.022 0.000 0.623 447 A CB -0.704 18.299 19.000 0.005 0.000 0.818 447 A HN 0.219 nan 8.150 nan 0.000 0.443 448 L N -0.675 120.593 121.223 0.076 0.000 2.017 448 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 448 L C 2.571 179.521 176.870 0.134 0.000 1.073 448 L CA 1.204 56.108 54.840 0.108 0.000 0.745 448 L CB -0.545 41.569 42.059 0.091 0.000 0.894 448 L HN 0.375 nan 8.230 nan 0.000 0.432 449 L N -1.277 120.008 121.223 0.103 0.000 2.083 449 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 449 L C 2.791 179.724 176.870 0.105 0.000 1.083 449 L CA 1.180 56.078 54.840 0.097 0.000 0.752 449 L CB -0.580 41.513 42.059 0.058 0.000 0.899 449 L HN 0.215 nan 8.230 nan 0.000 0.433 450 S N -0.238 115.510 115.700 0.081 0.000 2.399 450 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 450 S C 2.064 176.701 174.600 0.062 0.000 1.022 450 S CA 1.083 59.321 58.200 0.064 0.000 0.983 450 S CB -0.095 63.141 63.200 0.058 0.000 0.803 450 S HN 0.446 nan 8.310 nan 0.000 0.480 451 A N -0.930 121.941 122.820 0.085 0.000 2.178 451 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 451 A C 1.241 178.738 177.584 -0.145 0.000 1.157 451 A CA 0.996 53.038 52.037 0.009 0.000 0.689 451 A CB -0.470 18.572 19.000 0.071 0.000 0.787 451 A HN 0.704 nan 8.150 nan 0.000 0.465 452 Y N -1.562 118.748 120.300 0.018 0.000 2.588 452 Y HA 0.378 4.928 4.550 -0.000 0.000 0.247 452 Y C 1.576 177.479 175.900 0.006 0.000 1.157 452 Y CA -0.071 58.036 58.100 0.012 0.000 1.215 452 Y CB 0.446 38.914 38.460 0.013 0.000 1.245 452 Y HN 0.372 nan 8.280 nan 0.000 0.534 453 G N 0.921 109.772 108.800 0.086 0.000 2.179 453 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 453 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 453 G C 0.862 175.792 174.900 0.051 0.000 1.010 453 G CA 0.781 45.911 45.100 0.050 0.000 0.736 453 G HN 0.473 nan 8.290 nan 0.000 0.513 454 L N -0.602 120.661 121.223 0.068 0.000 2.478 454 L HA 0.403 4.743 4.340 -0.000 0.000 0.223 454 L C 1.907 178.767 176.870 -0.017 0.000 1.140 454 L CA 1.012 55.869 54.840 0.029 0.000 0.842 454 L CB -0.376 41.705 42.059 0.036 0.000 0.953 454 L HN 1.012 nan 8.230 nan 0.000 0.452 455 G N 0.342 109.134 108.800 -0.013 0.000 2.250 455 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.196 455 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.196 455 G C -1.803 173.073 174.900 -0.040 0.000 1.308 455 G CA -0.122 44.953 45.100 -0.042 0.000 1.207 455 G HN 0.295 nan 8.290 nan 0.000 0.505 456 D N -1.514 118.842 120.400 -0.073 0.000 2.664 456 D HA 0.565 5.204 4.640 -0.000 0.000 0.292 456 D C 1.621 177.864 176.300 -0.095 0.000 1.214 456 D CA -0.107 53.857 54.000 -0.059 0.000 0.932 456 D CB 0.270 41.041 40.800 -0.049 0.000 1.420 456 D HN 1.239 nan 8.370 nan 0.000 0.471 457 I N -2.552 117.982 120.570 -0.060 0.000 2.493 457 I HA 0.136 4.306 4.170 -0.000 0.000 0.254 457 I C 1.801 177.827 176.117 -0.151 0.000 1.160 457 I CA 1.323 62.603 61.300 -0.033 0.000 1.445 457 I CB -0.628 37.292 38.000 -0.133 0.000 1.086 457 I HN 0.422 nan 8.210 nan 0.000 0.433 458 G N 1.809 110.518 108.800 -0.151 0.000 2.422 458 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 458 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 458 G C 1.594 176.397 174.900 -0.163 0.000 1.140 458 G CA 0.874 45.885 45.100 -0.149 0.000 0.775 458 G HN 0.398 nan 8.290 nan 0.000 0.545 459 L N 0.064 121.182 121.223 -0.175 0.000 2.044 459 L HA 0.249 4.589 4.340 -0.000 0.000 0.205 459 L C 2.492 179.192 176.870 -0.284 0.000 1.075 459 L CA 1.371 56.103 54.840 -0.180 0.000 0.747 459 L CB -0.236 41.734 42.059 -0.148 0.000 0.903 459 L HN 0.162 nan 8.230 nan 0.000 0.435 460 L N -1.858 119.066 121.223 -0.499 0.000 2.375 460 L HA 0.055 4.395 4.340 -0.000 0.000 0.215 460 L C 0.125 176.237 176.870 -1.264 0.000 1.108 460 L CA 0.194 54.502 54.840 -0.885 0.000 0.830 460 L CB 0.015 41.338 42.059 -1.228 0.000 0.959 460 L HN 0.141 nan 8.230 nan 0.000 0.457 461 F N 0.583 120.196 119.950 -0.562 0.000 2.542 461 F HA 0.339 4.866 4.527 -0.000 0.000 0.323 461 F C -2.233 173.312 175.800 -0.426 0.000 1.411 461 F CA -2.531 54.926 58.000 -0.906 0.000 1.124 461 F CB -0.083 38.002 39.000 -1.526 0.000 1.331 461 F HN -0.153 nan 8.300 nan 0.000 0.560 462 P HA 0.130 nan 4.420 nan 0.000 0.276 462 P C 0.049 177.426 177.300 0.129 0.000 1.230 462 P CA -0.143 62.964 63.100 0.013 0.000 0.776 462 P CB 1.509 33.217 31.700 0.014 0.000 0.888 463 D N 0.725 121.178 120.400 0.087 0.000 2.218 463 D HA -0.197 4.443 4.640 -0.000 0.000 0.204 463 D C 1.521 177.900 176.300 0.132 0.000 0.976 463 D CA 1.683 55.770 54.000 0.144 0.000 0.853 463 D CB -1.227 39.639 40.800 0.110 0.000 0.939 463 D HN 0.404 nan 8.370 nan 0.000 0.481 464 T N -2.271 112.337 114.554 0.091 0.000 2.792 464 T HA -0.298 4.052 4.350 -0.000 0.000 0.268 464 T C 0.773 175.517 174.700 0.073 0.000 1.059 464 T CA 1.519 63.659 62.100 0.068 0.000 1.136 464 T CB -0.597 68.298 68.868 0.045 0.000 0.846 464 T HN 0.274 nan 8.240 nan 0.000 0.489 465 D N 2.223 122.698 120.400 0.125 0.000 2.232 465 D HA 0.232 4.872 4.640 -0.000 0.000 0.242 465 D C -1.604 174.684 176.300 -0.020 0.000 1.093 465 D CA -2.901 51.127 54.000 0.047 0.000 0.845 465 D CB 2.031 42.889 40.800 0.096 0.000 1.124 465 D HN -0.016 nan 8.370 nan 0.000 0.467 466 P HA -0.108 nan 4.420 nan 0.000 0.220 466 P C 0.921 178.122 177.300 -0.165 0.000 1.148 466 P CA 0.780 63.834 63.100 -0.077 0.000 0.803 466 P CB 0.316 31.968 31.700 -0.080 0.000 0.782 467 R N -1.325 118.912 120.500 -0.439 0.000 2.193 467 R HA -0.074 4.265 4.340 -0.000 0.000 0.229 467 R C 1.997 178.023 176.300 -0.455 0.000 1.110 467 R CA 1.420 57.084 56.100 -0.726 0.000 0.988 467 R CB -0.576 28.888 30.300 -1.393 0.000 0.871 467 R HN 0.403 nan 8.270 nan 0.000 0.458 468 W N -0.005 121.410 121.300 0.191 0.000 2.915 468 W HA 0.225 4.884 4.660 -0.000 0.000 0.276 468 W C 0.585 177.253 176.519 0.249 0.000 1.215 468 W CA -1.179 56.347 57.345 0.302 0.000 1.514 468 W CB 0.395 29.998 29.460 0.239 0.000 1.017 468 W HN -0.209 nan 8.180 nan 0.000 0.598 469 R N 1.235 121.932 120.500 0.328 0.000 2.446 469 R HA 0.215 4.555 4.340 -0.000 0.000 0.314 469 R C 1.101 177.502 176.300 0.168 0.000 1.003 469 R CA 1.521 57.750 56.100 0.216 0.000 1.018 469 R CB -0.036 30.340 30.300 0.126 0.000 0.945 469 R HN 0.256 nan 8.270 nan 0.000 0.419 470 G N 2.413 111.309 108.800 0.159 0.000 2.179 470 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.260 470 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.260 470 G C -0.148 174.786 174.900 0.058 0.000 0.977 470 G CA 0.012 45.166 45.100 0.090 0.000 0.641 470 G HN 0.539 nan 8.290 nan 0.000 0.533 471 E N 0.733 120.997 120.200 0.107 0.000 2.313 471 E HA 0.357 4.707 4.350 -0.000 0.000 0.272 471 E C 0.898 177.382 176.600 -0.194 0.000 1.038 471 E CA -0.637 55.752 56.400 -0.018 0.000 0.863 471 E CB 0.592 30.324 29.700 0.053 0.000 1.060 471 E HN 0.254 nan 8.360 nan 0.000 0.402 472 R N 1.031 121.363 120.500 -0.279 0.000 2.623 472 R HA 0.045 4.385 4.340 -0.000 0.000 0.271 472 R C 1.069 177.016 176.300 -0.588 0.000 1.043 472 R CA 0.088 55.972 56.100 -0.360 0.000 1.083 472 R CB 0.290 30.422 30.300 -0.280 0.000 0.974 472 R HN 0.485 nan 8.270 nan 0.000 0.436 473 S N 1.994 117.417 115.700 -0.461 0.000 2.469 473 S HA -0.179 4.291 4.470 -0.000 0.000 0.238 473 S C 1.533 175.871 174.600 -0.437 0.000 0.998 473 S CA 1.578 59.501 58.200 -0.462 0.000 0.957 473 S CB -0.090 63.098 63.200 -0.021 0.000 0.764 473 S HN 0.688 nan 8.310 nan 0.000 0.514 474 E N 1.114 121.123 120.200 -0.319 0.000 2.265 474 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 474 E C 1.591 178.038 176.600 -0.255 0.000 0.996 474 E CA 0.964 57.235 56.400 -0.216 0.000 0.832 474 E CB -0.358 29.260 29.700 -0.138 0.000 0.756 474 E HN 0.315 nan 8.360 nan 0.000 0.491 475 V N 0.638 120.301 119.914 -0.419 0.000 2.427 475 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 475 V C 1.884 177.791 176.094 -0.312 0.000 1.051 475 V CA 1.661 63.779 62.300 -0.303 0.000 1.048 475 V CB -0.629 31.037 31.823 -0.262 0.000 0.666 475 V HN 0.269 nan 8.190 nan 0.000 0.456 476 F N -0.579 119.096 119.950 -0.457 0.000 2.163 476 F HA -0.022 4.505 4.527 -0.000 0.000 0.297 476 F C 2.033 177.519 175.800 -0.522 0.000 1.094 476 F CA 0.672 58.048 58.000 -1.040 0.000 1.290 476 F CB -1.318 36.869 39.000 -1.355 0.000 1.017 476 F HN 0.092 nan 8.300 nan 0.000 0.483 477 L N 0.683 121.828 121.223 -0.129 0.000 2.012 477 L HA -0.163 4.176 4.340 -0.000 0.000 0.210 477 L C 2.425 179.290 176.870 -0.009 0.000 1.073 477 L CA 1.816 56.635 54.840 -0.035 0.000 0.748 477 L CB -0.530 41.515 42.059 -0.024 0.000 0.891 477 L HN -0.023 nan 8.230 nan 0.000 0.431 478 R N -0.865 119.620 120.500 -0.025 0.000 2.148 478 R HA -0.160 4.180 4.340 -0.000 0.000 0.227 478 R C 2.157 178.496 176.300 0.065 0.000 1.103 478 R CA 1.117 57.227 56.100 0.017 0.000 0.983 478 R CB -0.203 30.102 30.300 0.009 0.000 0.874 478 R HN 0.406 nan 8.270 nan 0.000 0.451 479 E N 0.956 121.214 120.200 0.098 0.000 2.072 479 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 479 E C 1.787 178.497 176.600 0.183 0.000 0.985 479 E CA 1.502 58.025 56.400 0.205 0.000 0.801 479 E CB -0.110 29.812 29.700 0.370 0.000 0.750 479 E HN 0.286 nan 8.360 nan 0.000 0.452 480 A N 0.984 123.911 122.820 0.179 0.000 1.933 480 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 480 A C 2.256 179.878 177.584 0.063 0.000 1.175 480 A CA 2.076 54.194 52.037 0.135 0.000 0.628 480 A CB -0.659 18.422 19.000 0.135 0.000 0.814 480 A HN 0.430 nan 8.150 nan 0.000 0.444 481 M N -1.089 118.542 119.600 0.052 0.000 2.175 481 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 481 M C 2.307 178.612 176.300 0.008 0.000 1.063 481 M CA 1.934 57.248 55.300 0.024 0.000 1.119 481 M CB -0.736 31.879 32.600 0.025 0.000 1.377 481 M HN 0.441 nan 8.290 nan 0.000 0.415 482 R N 1.483 122.002 120.500 0.031 0.000 2.091 482 R HA -0.087 4.253 4.340 -0.000 0.000 0.238 482 R C 2.157 178.452 176.300 -0.009 0.000 1.136 482 R CA 1.370 57.484 56.100 0.023 0.000 0.959 482 R CB -0.280 30.055 30.300 0.058 0.000 0.856 482 R HN 0.393 nan 8.270 nan 0.000 0.437 483 L N 0.502 121.722 121.223 -0.005 0.000 2.017 483 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 483 L C 2.545 179.315 176.870 -0.166 0.000 1.073 483 L CA 1.330 56.139 54.840 -0.053 0.000 0.745 483 L CB -0.499 41.545 42.059 -0.024 0.000 0.894 483 L HN 0.217 nan 8.230 nan 0.000 0.432 484 V N -3.435 116.355 119.914 -0.208 0.000 2.591 484 V HA -0.129 3.991 4.120 -0.000 0.000 0.249 484 V C 1.998 177.877 176.094 -0.358 0.000 1.053 484 V CA 1.178 63.186 62.300 -0.486 0.000 1.068 484 V CB -0.554 31.030 31.823 -0.399 0.000 0.689 484 V HN 0.394 nan 8.190 nan 0.000 0.462 485 E N 1.362 121.465 120.200 -0.161 0.000 2.110 485 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 485 E C 2.316 178.863 176.600 -0.088 0.000 0.988 485 E CA 1.419 57.765 56.400 -0.089 0.000 0.804 485 E CB -0.381 29.296 29.700 -0.038 0.000 0.745 485 E HN 0.731 nan 8.360 nan 0.000 0.458 486 A N 0.783 123.545 122.820 -0.096 0.000 2.121 486 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 486 A C 1.804 179.340 177.584 -0.080 0.000 1.154 486 A CA 0.895 52.892 52.037 -0.068 0.000 0.679 486 A CB -0.130 18.840 19.000 -0.050 0.000 0.795 486 A HN 0.044 nan 8.150 nan 0.000 0.458 487 R N -1.655 118.750 120.500 -0.158 0.000 2.359 487 R HA 0.279 4.619 4.340 -0.000 0.000 0.231 487 R C 1.125 177.396 176.300 -0.048 0.000 0.913 487 R CA 0.580 56.598 56.100 -0.137 0.000 1.075 487 R CB 0.210 30.325 30.300 -0.309 0.000 1.087 487 R HN 0.602 nan 8.270 nan 0.000 0.515 488 G N -0.048 108.726 108.800 -0.043 0.000 2.179 488 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 488 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 488 G C 0.194 175.127 174.900 0.056 0.000 0.990 488 G CA -0.156 44.959 45.100 0.025 0.000 0.646 488 G HN 0.452 nan 8.290 nan 0.000 0.517 489 A N -0.269 122.565 122.820 0.024 0.000 2.388 489 A HA 0.710 5.030 4.320 -0.000 0.000 0.257 489 A C 0.169 177.791 177.584 0.065 0.000 1.095 489 A CA 0.381 52.488 52.037 0.116 0.000 0.791 489 A CB 0.534 19.609 19.000 0.125 0.000 1.029 489 A HN 0.256 nan 8.150 nan 0.000 0.489 490 K N 1.659 122.109 120.400 0.084 0.000 2.521 490 K HA 0.406 4.726 4.320 -0.000 0.000 0.248 490 K C -0.885 175.754 176.600 0.064 0.000 0.978 490 K CA -0.470 55.851 56.287 0.057 0.000 0.947 490 K CB 1.138 33.665 32.500 0.045 0.000 1.165 490 K HN 0.578 nan 8.250 nan 0.000 0.445 491 L N 3.593 124.850 121.223 0.058 0.000 2.455 491 L HA 0.135 4.475 4.340 -0.000 0.000 0.272 491 L C 0.339 177.236 176.870 0.045 0.000 1.174 491 L CA 0.317 55.192 54.840 0.059 0.000 0.869 491 L CB 0.445 42.536 42.059 0.052 0.000 1.130 491 L HN 0.719 nan 8.230 nan 0.000 0.474 492 L N 3.147 124.396 121.223 0.043 0.000 2.609 492 L HA 0.431 4.771 4.340 -0.000 0.000 0.230 492 L C 0.076 176.964 176.870 0.029 0.000 1.064 492 L CA 0.642 55.501 54.840 0.033 0.000 0.873 492 L CB 0.026 42.104 42.059 0.031 0.000 1.139 492 L HN 0.846 nan 8.230 nan 0.000 0.490 493 Q N -0.555 119.264 119.800 0.033 0.000 2.479 493 Q HA 0.664 5.004 4.340 -0.000 0.000 0.276 493 Q C -1.999 174.021 176.000 0.033 0.000 0.989 493 Q CA -0.199 55.621 55.803 0.028 0.000 0.864 493 Q CB 2.056 30.809 28.738 0.024 0.000 1.444 493 Q HN 0.167 nan 8.270 nan 0.000 0.388 494 A N 1.728 124.565 122.820 0.028 0.000 2.381 494 A HA 0.770 5.090 4.320 -0.000 0.000 0.299 494 A C -1.398 176.200 177.584 0.024 0.000 1.049 494 A CA -0.391 51.665 52.037 0.031 0.000 0.715 494 A CB 2.137 21.156 19.000 0.031 0.000 1.222 494 A HN 0.406 nan 8.150 nan 0.000 0.428 495 S N 2.418 118.136 115.700 0.030 0.000 2.647 495 S HA 0.782 5.252 4.470 -0.000 0.000 0.300 495 S C -0.815 173.803 174.600 0.029 0.000 1.129 495 S CA -0.515 57.698 58.200 0.021 0.000 1.029 495 S CB 0.243 63.458 63.200 0.024 0.000 1.007 495 S HN 1.495 nan 8.310 nan 0.000 0.484 496 L N 2.115 123.347 121.223 0.015 0.000 2.469 496 L HA 0.952 5.292 4.340 -0.000 0.000 0.256 496 L C -1.742 175.138 176.870 0.017 0.000 1.006 496 L CA -1.134 53.721 54.840 0.025 0.000 0.832 496 L CB 1.910 43.985 42.059 0.027 0.000 1.421 496 L HN 0.314 nan 8.230 nan 0.000 0.410 497 V N 2.614 122.552 119.914 0.040 0.000 2.487 497 V HA 0.479 4.599 4.120 -0.000 0.000 0.298 497 V C -0.117 176.033 176.094 0.093 0.000 1.028 497 V CA -0.332 61.998 62.300 0.050 0.000 0.860 497 V CB 1.703 33.558 31.823 0.052 0.000 0.991 497 V HN 0.579 nan 8.190 nan 0.000 0.427 498 L N 4.092 125.411 121.223 0.160 0.000 2.282 498 L HA 0.577 4.917 4.340 -0.000 0.000 0.288 498 L C 0.107 177.078 176.870 0.169 0.000 1.033 498 L CA -0.188 54.762 54.840 0.184 0.000 0.807 498 L CB 1.694 43.912 42.059 0.265 0.000 1.209 498 L HN 0.562 nan 8.230 nan 0.000 0.423 499 T N 5.678 120.302 114.554 0.117 0.000 2.756 499 T HA 0.718 5.068 4.350 -0.000 0.000 0.290 499 T C -0.424 174.328 174.700 0.086 0.000 0.985 499 T CA -0.430 61.729 62.100 0.099 0.000 0.955 499 T CB 0.788 69.703 68.868 0.079 0.000 0.930 499 T HN 0.518 nan 8.240 nan 0.000 0.451 500 L N 0.416 121.683 121.223 0.073 0.000 2.672 500 L HA 0.595 4.935 4.340 -0.000 0.000 0.256 500 L C -0.750 176.141 176.870 0.036 0.000 0.946 500 L CA -1.060 53.812 54.840 0.053 0.000 0.889 500 L CB 1.601 43.682 42.059 0.037 0.000 1.441 500 L HN 0.141 nan 8.230 nan 0.000 0.418 501 D N 1.121 121.540 120.400 0.033 0.000 2.162 501 D HA 0.019 4.659 4.640 -0.000 0.000 0.203 501 D C 0.334 176.638 176.300 0.007 0.000 0.967 501 D CA 1.447 55.461 54.000 0.024 0.000 0.840 501 D CB 0.170 40.986 40.800 0.026 0.000 0.972 501 D HN 0.672 nan 8.370 nan 0.000 0.482 502 R N -0.259 120.240 120.500 -0.002 0.000 2.643 502 R HA 0.543 4.883 4.340 -0.000 0.000 0.269 502 R C -3.044 173.240 176.300 -0.027 0.000 1.037 502 R CA -1.468 54.622 56.100 -0.017 0.000 0.894 502 R CB 1.593 31.886 30.300 -0.012 0.000 1.238 502 R HN -0.213 nan 8.270 nan 0.000 0.459 503 P HA 0.162 nan 4.420 nan 0.000 0.278 503 P C -1.023 176.242 177.300 -0.059 0.000 1.266 503 P CA -0.641 62.437 63.100 -0.036 0.000 0.807 503 P CB 0.732 32.419 31.700 -0.022 0.000 1.094 504 K N 1.073 121.438 120.400 -0.058 0.000 2.484 504 K HA 0.072 4.392 4.320 -0.000 0.000 0.280 504 K C 0.923 177.429 176.600 -0.157 0.000 1.013 504 K CA 0.112 56.343 56.287 -0.094 0.000 1.029 504 K CB 0.182 32.635 32.500 -0.079 0.000 0.902 504 K HN 0.423 nan 8.250 nan 0.000 0.481 505 L N 2.091 123.121 121.223 -0.321 0.000 2.556 505 L HA 0.035 4.375 4.340 -0.000 0.000 0.226 505 L C 2.207 178.817 176.870 -0.433 0.000 1.089 505 L CA 0.306 54.827 54.840 -0.532 0.000 0.864 505 L CB -0.094 41.200 42.059 -1.274 0.000 1.067 505 L HN 0.972 nan 8.230 nan 0.000 0.477 506 G N 2.019 110.707 108.800 -0.187 0.000 2.505 506 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 506 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 506 G C -0.689 174.178 174.900 -0.056 0.000 1.145 506 G CA 0.799 45.933 45.100 0.057 0.000 0.761 506 G HN 0.314 nan 8.290 nan 0.000 0.571 507 P HA -0.016 nan 4.420 nan 0.000 0.225 507 P C 0.512 177.580 177.300 -0.388 0.000 1.148 507 P CA 0.971 63.860 63.100 -0.352 0.000 0.779 507 P CB -0.081 31.287 31.700 -0.554 0.000 0.780 508 H N -2.520 116.533 119.070 -0.028 0.000 2.542 508 H HA 0.273 4.829 4.556 -0.000 0.000 0.283 508 H C 1.953 177.313 175.328 0.052 0.000 1.059 508 H CA -0.367 55.671 56.048 -0.017 0.000 1.162 508 H CB 0.124 29.842 29.762 -0.074 0.000 1.539 508 H HN -0.060 nan 8.280 nan 0.000 0.543 509 R N 1.737 122.348 120.500 0.185 0.000 2.083 509 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 509 R C 2.147 178.547 176.300 0.168 0.000 1.137 509 R CA 1.804 58.065 56.100 0.268 0.000 0.951 509 R CB 0.071 30.517 30.300 0.243 0.000 0.851 509 R HN 0.233 nan 8.270 nan 0.000 0.434 510 K N -0.305 120.161 120.400 0.111 0.000 2.026 510 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 510 K C 1.918 178.565 176.600 0.078 0.000 1.048 510 K CA 1.514 57.847 56.287 0.077 0.000 0.929 510 K CB -0.187 32.346 32.500 0.055 0.000 0.713 510 K HN 0.252 nan 8.250 nan 0.000 0.439 511 A N 1.280 124.153 122.820 0.088 0.000 1.933 511 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 511 A C 2.127 179.753 177.584 0.070 0.000 1.175 511 A CA 1.190 53.269 52.037 0.069 0.000 0.628 511 A CB -0.530 18.508 19.000 0.064 0.000 0.814 511 A HN 0.326 nan 8.150 nan 0.000 0.444 512 L N -0.703 120.584 121.223 0.106 0.000 2.017 512 L HA -0.157 4.182 4.340 -0.000 0.000 0.208 512 L C 2.525 179.453 176.870 0.096 0.000 1.073 512 L CA 1.162 56.069 54.840 0.112 0.000 0.745 512 L CB -0.539 41.636 42.059 0.193 0.000 0.894 512 L HN 0.239 nan 8.230 nan 0.000 0.432 513 V N -0.454 119.519 119.914 0.097 0.000 2.358 513 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 513 V C 2.071 178.191 176.094 0.044 0.000 1.047 513 V CA 1.768 64.105 62.300 0.062 0.000 1.035 513 V CB -0.531 31.321 31.823 0.048 0.000 0.658 513 V HN 0.403 nan 8.190 nan 0.000 0.452 514 D N -0.195 120.231 120.400 0.044 0.000 2.123 514 D HA -0.164 4.475 4.640 -0.000 0.000 0.196 514 D C 2.424 178.740 176.300 0.027 0.000 0.992 514 D CA 1.825 55.844 54.000 0.031 0.000 0.833 514 D CB -0.276 40.542 40.800 0.031 0.000 0.954 514 D HN 0.417 nan 8.370 nan 0.000 0.455 515 S N -0.579 115.139 115.700 0.030 0.000 2.355 515 S HA -0.051 4.419 4.470 -0.000 0.000 0.222 515 S C 2.087 176.700 174.600 0.021 0.000 1.031 515 S CA 0.574 58.787 58.200 0.022 0.000 0.993 515 S CB -0.272 62.941 63.200 0.021 0.000 0.859 515 S HN 0.188 nan 8.310 nan 0.000 0.453 516 L N 1.113 122.354 121.223 0.029 0.000 2.083 516 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 516 L C 2.913 179.795 176.870 0.021 0.000 1.083 516 L CA 1.449 56.305 54.840 0.026 0.000 0.752 516 L CB -0.796 41.283 42.059 0.033 0.000 0.899 516 L HN 0.415 nan 8.230 nan 0.000 0.433 517 S N -0.171 115.542 115.700 0.022 0.000 2.359 517 S HA -0.228 4.242 4.470 -0.000 0.000 0.224 517 S C 2.241 176.850 174.600 0.015 0.000 1.035 517 S CA 1.292 59.503 58.200 0.018 0.000 1.018 517 S CB -0.141 63.070 63.200 0.018 0.000 0.876 517 S HN 0.293 nan 8.310 nan 0.000 0.448 518 R N -0.204 120.305 120.500 0.014 0.000 2.073 518 R HA 0.016 4.356 4.340 -0.000 0.000 0.229 518 R C 2.198 178.503 176.300 0.008 0.000 1.120 518 R CA 1.121 57.228 56.100 0.010 0.000 0.967 518 R CB -0.497 29.808 30.300 0.008 0.000 0.862 518 R HN 0.369 nan 8.270 nan 0.000 0.436 519 L N 0.573 121.800 121.223 0.007 0.000 2.017 519 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 519 L C 2.148 179.023 176.870 0.008 0.000 1.073 519 L CA 1.802 56.644 54.840 0.003 0.000 0.745 519 L CB -0.620 41.439 42.059 -0.000 0.000 0.894 519 L HN 0.249 nan 8.230 nan 0.000 0.432 520 M N -1.337 118.270 119.600 0.013 0.000 2.495 520 M HA 0.069 4.549 4.480 -0.000 0.000 0.237 520 M C 0.053 176.364 176.300 0.018 0.000 1.131 520 M CA 0.002 55.313 55.300 0.018 0.000 1.032 520 M CB 0.157 32.771 32.600 0.022 0.000 1.513 520 M HN 0.110 nan 8.290 nan 0.000 0.488 521 R N 1.269 121.778 120.500 0.015 0.000 3.251 521 R HA -0.152 4.188 4.340 -0.000 0.000 0.249 521 R C -1.213 175.097 176.300 0.016 0.000 0.949 521 R CA 0.374 56.483 56.100 0.014 0.000 0.645 521 R CB -2.396 27.913 30.300 0.014 0.000 1.065 521 R HN 0.391 nan 8.270 nan 0.000 0.452 522 L N 0.618 121.851 121.223 0.017 0.000 2.342 522 L HA 0.590 4.930 4.340 -0.000 0.000 0.271 522 L C -1.809 175.070 176.870 0.015 0.000 1.008 522 L CA -2.580 52.270 54.840 0.017 0.000 0.818 522 L CB 1.631 43.701 42.059 0.019 0.000 1.296 522 L HN -0.121 nan 8.230 nan 0.000 0.427 523 P HA 0.040 nan 4.420 nan 0.000 0.269 523 P C -0.227 177.080 177.300 0.011 0.000 1.215 523 P CA -0.273 62.834 63.100 0.012 0.000 0.780 523 P CB 0.614 32.320 31.700 0.010 0.000 0.898 524 Q N 1.218 121.024 119.800 0.010 0.000 2.226 524 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 524 Q C 1.260 177.264 176.000 0.006 0.000 0.975 524 Q CA 1.512 57.321 55.803 0.010 0.000 0.866 524 Q CB -0.277 28.467 28.738 0.010 0.000 0.915 524 Q HN 0.656 nan 8.270 nan 0.000 0.440 525 D N -0.326 120.077 120.400 0.005 0.000 2.363 525 D HA -0.122 4.518 4.640 -0.000 0.000 0.220 525 D C 1.158 177.460 176.300 0.002 0.000 0.994 525 D CA 0.378 54.379 54.000 0.002 0.000 0.890 525 D CB 0.047 40.848 40.800 0.002 0.000 0.906 525 D HN 0.029 nan 8.370 nan 0.000 0.530 526 R N 0.242 120.745 120.500 0.006 0.000 2.432 526 R HA 0.240 4.580 4.340 -0.000 0.000 0.260 526 R C -0.009 176.297 176.300 0.010 0.000 0.935 526 R CA -0.342 55.763 56.100 0.009 0.000 1.080 526 R CB 0.812 31.120 30.300 0.013 0.000 1.155 526 R HN 0.192 nan 8.270 nan 0.000 0.531 527 I N 0.875 121.449 120.570 0.006 0.000 2.330 527 I HA 0.273 4.443 4.170 -0.000 0.000 0.286 527 I C 0.536 176.647 176.117 -0.009 0.000 1.025 527 I CA -0.654 60.649 61.300 0.005 0.000 1.197 527 I CB 1.208 39.214 38.000 0.010 0.000 1.358 527 I HN -0.054 nan 8.210 nan 0.000 0.467 528 G N 7.207 115.999 108.800 -0.013 0.000 2.655 528 G HA2 0.495 4.455 3.960 -0.000 0.000 0.334 528 G HA3 0.495 4.455 3.960 -0.000 0.000 0.334 528 G C -1.018 173.848 174.900 -0.057 0.000 1.099 528 G CA -0.255 44.825 45.100 -0.033 0.000 1.075 528 G HN 0.402 nan 8.290 nan 0.000 0.463 529 L N 3.328 124.488 121.223 -0.105 0.000 2.313 529 L HA 0.834 5.174 4.340 -0.000 0.000 0.283 529 L C 0.236 176.877 176.870 -0.382 0.000 1.013 529 L CA -0.354 54.383 54.840 -0.172 0.000 0.816 529 L CB 2.047 44.038 42.059 -0.113 0.000 1.236 529 L HN 0.446 nan 8.230 nan 0.000 0.419 530 T N 0.956 115.274 114.554 -0.392 0.000 2.906 530 T HA 0.738 5.088 4.350 -0.000 0.000 0.295 530 T C -0.731 173.713 174.700 -0.426 0.000 1.061 530 T CA -0.522 61.289 62.100 -0.482 0.000 1.000 530 T CB 1.178 69.926 68.868 -0.200 0.000 1.103 530 T HN 0.202 nan 8.240 nan 0.000 0.486 531 F N 0.932 120.895 119.950 0.022 0.000 2.508 531 F HA 0.787 5.314 4.527 -0.000 0.000 0.325 531 F C 0.441 176.254 175.800 0.022 0.000 1.090 531 F CA -1.137 56.877 58.000 0.023 0.000 0.945 531 F CB 2.032 41.045 39.000 0.022 0.000 1.156 531 F HN 0.493 nan 8.300 nan 0.000 0.463 532 K N 0.236 120.769 120.400 0.221 0.000 2.512 532 K HA 0.520 4.840 4.320 -0.000 0.000 0.263 532 K C -0.546 176.116 176.600 0.104 0.000 0.966 532 K CA -0.823 55.543 56.287 0.131 0.000 0.851 532 K CB 2.119 34.670 32.500 0.086 0.000 1.395 532 K HN 0.723 nan 8.250 nan 0.000 0.440 533 T N -2.443 112.155 114.554 0.075 0.000 2.810 533 T HA 0.129 4.479 4.350 -0.000 0.000 0.277 533 T C 1.143 175.874 174.700 0.052 0.000 0.973 533 T CA -0.166 61.968 62.100 0.056 0.000 0.949 533 T CB 0.775 69.668 68.868 0.042 0.000 1.075 533 T HN 0.561 nan 8.240 nan 0.000 0.537 534 S N -1.082 114.646 115.700 0.046 0.000 2.556 534 S HA 0.123 4.593 4.470 -0.000 0.000 0.216 534 S C 0.350 174.970 174.600 0.033 0.000 0.970 534 S CA -0.182 58.043 58.200 0.042 0.000 0.912 534 S CB -0.631 62.596 63.200 0.046 0.000 0.790 534 S HN 0.750 nan 8.310 nan 0.000 0.504 535 E N 0.752 120.971 120.200 0.031 0.000 2.328 535 E HA -0.226 4.124 4.350 -0.000 0.000 0.233 535 E C 0.980 177.594 176.600 0.023 0.000 1.219 535 E CA 0.927 57.342 56.400 0.025 0.000 0.717 535 E CB -2.157 27.556 29.700 0.023 0.000 1.210 535 E HN 1.150 nan 8.360 nan 0.000 0.381 536 G N -0.979 107.837 108.800 0.026 0.000 2.179 536 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.260 536 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.260 536 G C 0.781 175.697 174.900 0.027 0.000 0.977 536 G CA 0.501 45.616 45.100 0.026 0.000 0.641 536 G HN 0.334 nan 8.290 nan 0.000 0.533 537 L N 0.476 121.715 121.223 0.026 0.000 2.156 537 L HA 0.628 4.968 4.340 -0.000 0.000 0.208 537 L C 2.022 178.905 176.870 0.022 0.000 1.095 537 L CA 2.640 57.491 54.840 0.019 0.000 0.770 537 L CB -0.088 41.979 42.059 0.013 0.000 0.914 537 L HN 1.024 nan 8.230 nan 0.000 0.439 538 A N -1.183 121.662 122.820 0.040 0.000 3.410 538 A HA 0.486 4.806 4.320 -0.000 0.000 0.276 538 A C -1.950 175.704 177.584 0.117 0.000 0.995 538 A CA -0.519 51.561 52.037 0.072 0.000 0.934 538 A CB -0.135 18.886 19.000 0.036 0.000 1.191 538 A HN 0.125 nan 8.150 nan 0.000 0.511 539 P HA 0.007 nan 4.420 nan 0.000 0.233 539 P C 0.719 178.063 177.300 0.074 0.000 1.167 539 P CA 1.005 64.148 63.100 0.072 0.000 0.770 539 P CB 0.405 32.135 31.700 0.050 0.000 0.837 540 S N -1.088 114.681 115.700 0.115 0.000 2.601 540 S HA 0.175 4.644 4.470 -0.000 0.000 0.244 540 S C 0.135 174.675 174.600 -0.101 0.000 1.001 540 S CA -0.350 57.861 58.200 0.019 0.000 0.984 540 S CB -0.271 62.922 63.200 -0.011 0.000 0.842 540 S HN 0.261 nan 8.310 nan 0.000 0.474 541 H N -0.195 118.896 119.070 0.034 0.000 2.821 541 H HA 0.481 5.037 4.556 -0.000 0.000 0.373 541 H C -1.106 174.250 175.328 0.048 0.000 1.165 541 H CA -0.504 55.571 56.048 0.046 0.000 1.154 541 H CB 2.096 31.882 29.762 0.040 0.000 1.765 541 H HN 0.076 nan 8.280 nan 0.000 0.549 542 V N 2.377 122.402 119.914 0.184 0.000 2.483 542 V HA 0.329 4.449 4.120 -0.000 0.000 0.295 542 V C -0.981 175.206 176.094 0.156 0.000 1.035 542 V CA -0.278 62.106 62.300 0.140 0.000 0.896 542 V CB 1.741 33.623 31.823 0.099 0.000 0.986 542 V HN 0.759 nan 8.190 nan 0.000 0.447 543 Q N 4.317 124.187 119.800 0.116 0.000 2.375 543 Q HA 0.852 5.192 4.340 -0.000 0.000 0.271 543 Q C -1.071 174.976 176.000 0.079 0.000 1.074 543 Q CA -0.675 55.181 55.803 0.088 0.000 0.808 543 Q CB 2.429 31.205 28.738 0.064 0.000 1.327 543 Q HN 1.008 nan 8.270 nan 0.000 0.441 544 A N 2.223 125.079 122.820 0.061 0.000 2.455 544 A HA 0.796 5.116 4.320 -0.000 0.000 0.300 544 A C -1.250 176.336 177.584 0.004 0.000 1.040 544 A CA -0.709 51.358 52.037 0.049 0.000 0.697 544 A CB 1.481 20.513 19.000 0.054 0.000 1.265 544 A HN 0.695 nan 8.150 nan 0.000 0.407 545 R N 0.639 121.138 120.500 -0.002 0.000 2.574 545 R HA 0.733 5.073 4.340 -0.000 0.000 0.288 545 R C -0.876 175.387 176.300 -0.060 0.000 1.004 545 R CA -0.512 55.543 56.100 -0.075 0.000 0.895 545 R CB 2.474 32.794 30.300 0.034 0.000 1.191 545 R HN 0.981 nan 8.270 nan 0.000 0.444 546 A N 2.370 125.080 122.820 -0.182 0.000 2.449 546 A HA 0.697 5.017 4.320 -0.000 0.000 0.302 546 A C -1.009 176.574 177.584 -0.002 0.000 1.048 546 A CA -0.656 51.347 52.037 -0.057 0.000 0.708 546 A CB 1.877 20.851 19.000 -0.045 0.000 1.274 546 A HN 0.367 nan 8.150 nan 0.000 0.410 547 V N 2.072 122.050 119.914 0.106 0.000 2.555 547 V HA 0.656 4.776 4.120 -0.000 0.000 0.302 547 V C 0.022 176.167 176.094 0.085 0.000 1.038 547 V CA -0.483 61.907 62.300 0.150 0.000 0.887 547 V CB 1.526 33.448 31.823 0.166 0.000 0.991 547 V HN 1.125 nan 8.190 nan 0.000 0.434 548 V N 3.148 123.111 119.914 0.081 0.000 2.815 548 V HA 0.837 4.957 4.120 -0.000 0.000 0.314 548 V C -0.932 175.198 176.094 0.060 0.000 1.064 548 V CA -0.966 61.373 62.300 0.065 0.000 0.952 548 V CB 1.867 33.730 31.823 0.067 0.000 1.020 548 V HN 0.671 nan 8.190 nan 0.000 0.439 549 L N 3.975 125.229 121.223 0.051 0.000 2.362 549 L HA 0.846 5.186 4.340 -0.000 0.000 0.275 549 L C -1.120 175.780 176.870 0.050 0.000 0.998 549 L CA -0.222 54.644 54.840 0.043 0.000 0.820 549 L CB 1.487 43.565 42.059 0.032 0.000 1.270 549 L HN 0.781 nan 8.230 nan 0.000 0.415 550 L N 4.260 125.515 121.223 0.052 0.000 2.381 550 L HA 0.761 5.101 4.340 -0.000 0.000 0.268 550 L C -0.726 176.177 176.870 0.056 0.000 0.997 550 L CA -0.536 54.347 54.840 0.073 0.000 0.818 550 L CB 1.882 44.021 42.059 0.132 0.000 1.310 550 L HN 0.670 nan 8.230 nan 0.000 0.416 551 D N 0.000 120.436 120.400 0.059 0.000 6.856 551 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 551 D CA 0.000 54.028 54.000 0.046 0.000 0.868 551 D CB 0.000 40.828 40.800 0.046 0.000 0.688 551 D HN 0.000 nan 8.370 nan 0.000 0.683