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 2vif_1_A DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXVQSXXXXX XXSLTEELKK LAKQGWYWGP ITRWEAEGKL DATA SEQUENCE ANVPDGSFLV RDSSDDRYLL SLSFRSHGKT LHTRIEHSNG RFSFYEQPDV DATA SEQUENCE EGHTSIVDLI EHSIGDSENG AFCYSRSRLP GSATYPVRLT NPVSRFMQ 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.594 174.600 -0.009 0.000 1.055 -1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 -1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 362 Q N 0.732 120.517 119.800 -0.025 0.000 2.260 362 Q HA 0.846 5.184 4.340 -0.003 0.000 0.238 362 Q C 0.442 176.425 176.000 -0.028 0.000 0.948 362 Q CA 0.177 55.962 55.803 -0.030 0.000 0.895 362 Q CB 1.426 30.141 28.738 -0.038 0.000 1.218 362 Q HN 2.042 nan 8.270 nan 0.000 0.470 372 L N 5.286 126.553 121.223 0.072 0.000 2.046 372 L HA 0.099 4.437 4.340 -0.003 0.000 0.208 372 L C 2.255 179.108 176.870 -0.028 0.000 1.077 372 L CA 2.765 57.625 54.840 0.033 0.000 0.747 372 L CB -1.121 40.995 42.059 0.095 0.000 0.896 372 L HN 0.849 nan 8.230 nan 0.000 0.432 373 T N -0.561 113.996 114.554 0.004 0.000 2.746 373 T HA -0.124 4.224 4.350 -0.003 0.000 0.267 373 T C 1.717 176.404 174.700 -0.021 0.000 1.039 373 T CA 1.385 63.481 62.100 -0.006 0.000 1.142 373 T CB -0.147 68.732 68.868 0.017 0.000 0.866 373 T HN 0.332 nan 8.240 nan 0.000 0.444 374 E N 1.008 121.199 120.200 -0.015 0.000 2.106 374 E HA -0.107 4.241 4.350 -0.003 0.000 0.192 374 E C 2.156 178.727 176.600 -0.049 0.000 0.984 374 E CA 0.891 57.279 56.400 -0.019 0.000 0.806 374 E CB -0.281 29.415 29.700 -0.006 0.000 0.750 374 E HN 0.664 nan 8.360 nan 0.000 0.458 375 E N 0.681 120.834 120.200 -0.079 0.000 2.047 375 E HA -0.134 4.214 4.350 -0.003 0.000 0.191 375 E C 2.258 178.744 176.600 -0.191 0.000 0.987 375 E CA 0.695 57.014 56.400 -0.134 0.000 0.799 375 E CB -0.073 29.519 29.700 -0.180 0.000 0.752 375 E HN 0.150 nan 8.360 nan 0.000 0.449 376 L N 0.579 121.670 121.223 -0.221 0.000 2.131 376 L HA -0.176 4.162 4.340 -0.003 0.000 0.210 376 L C 2.630 179.456 176.870 -0.074 0.000 1.092 376 L CA 1.173 55.841 54.840 -0.286 0.000 0.759 376 L CB -0.309 41.516 42.059 -0.391 0.000 0.903 376 L HN 0.111 nan 8.230 nan 0.000 0.435 377 K N 0.168 120.548 120.400 -0.034 0.000 2.026 377 K HA -0.190 4.128 4.320 -0.003 0.000 0.208 377 K C 2.165 178.761 176.600 -0.006 0.000 1.048 377 K CA 1.372 57.665 56.287 0.009 0.000 0.929 377 K CB -0.038 32.467 32.500 0.007 0.000 0.713 377 K HN 0.259 nan 8.250 nan 0.000 0.439 378 K N 0.693 121.069 120.400 -0.040 0.000 2.057 378 K HA -0.073 4.245 4.320 -0.003 0.000 0.206 378 K C 2.096 178.650 176.600 -0.078 0.000 1.050 378 K CA 1.049 57.314 56.287 -0.037 0.000 0.935 378 K CB -0.070 32.410 32.500 -0.035 0.000 0.715 378 K HN 0.117 nan 8.250 nan 0.000 0.439 379 L N 0.248 121.355 121.223 -0.193 0.000 2.156 379 L HA -0.086 4.252 4.340 -0.003 0.000 0.208 379 L C 2.540 179.264 176.870 -0.245 0.000 1.095 379 L CA 0.695 55.286 54.840 -0.414 0.000 0.770 379 L CB -0.567 41.039 42.059 -0.756 0.000 0.914 379 L HN 0.172 nan 8.230 nan 0.000 0.439 380 A N 0.146 122.944 122.820 -0.036 0.000 1.898 380 A HA -0.205 4.113 4.320 -0.003 0.000 0.216 380 A C 2.541 180.138 177.584 0.020 0.000 1.181 380 A CA 1.921 53.946 52.037 -0.020 0.000 0.620 380 A CB -0.424 18.614 19.000 0.063 0.000 0.819 380 A HN 0.193 nan 8.150 nan 0.000 0.442 381 K N -0.779 119.665 120.400 0.075 0.000 2.148 381 K HA -0.077 4.242 4.320 -0.003 0.000 0.204 381 K C 2.216 178.967 176.600 0.252 0.000 1.050 381 K CA 1.589 57.972 56.287 0.162 0.000 0.942 381 K CB -0.477 32.069 32.500 0.077 0.000 0.724 381 K HN 0.694 nan 8.250 nan 0.000 0.446 382 Q N -1.519 118.372 119.800 0.152 0.000 2.245 382 Q HA 0.143 4.481 4.340 -0.003 0.000 0.201 382 Q C 1.759 177.888 176.000 0.216 0.000 0.955 382 Q CA 1.316 57.251 55.803 0.219 0.000 0.870 382 Q CB 0.589 29.468 28.738 0.236 0.000 0.945 382 Q HN 0.705 nan 8.270 nan 0.000 0.461 383 G N -0.249 108.524 108.800 -0.045 0.000 2.296 383 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.188 383 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.188 383 G C 0.396 175.076 174.900 -0.367 0.000 1.000 383 G CA 0.064 44.838 45.100 -0.544 0.000 0.672 383 G HN 0.393 nan 8.290 nan 0.000 0.483 384 W N 0.105 121.322 121.300 -0.137 0.000 3.278 384 W HA 0.607 5.264 4.660 -0.004 0.000 0.308 384 W C -0.073 176.634 176.519 0.313 0.000 1.253 384 W CA -0.433 56.964 57.345 0.087 0.000 1.759 384 W CB -0.175 29.327 29.460 0.070 0.000 1.093 384 W HN 0.226 nan 8.180 nan 0.000 0.648 385 Y N 1.376 121.575 120.300 -0.168 0.000 2.367 385 Y HA 0.268 4.816 4.550 -0.004 0.000 0.342 385 Y C -0.137 175.778 175.900 0.025 0.000 0.979 385 Y CA -1.566 56.502 58.100 -0.053 0.000 1.161 385 Y CB 0.188 38.503 38.460 -0.242 0.000 1.155 385 Y HN -0.079 nan 8.280 nan 0.000 0.503 386 W N 4.570 125.643 121.300 -0.377 0.000 3.278 386 W HA 0.366 5.025 4.660 -0.003 0.000 0.308 386 W C 1.394 177.591 176.519 -0.537 0.000 1.253 386 W CA 0.593 57.709 57.345 -0.382 0.000 1.759 386 W CB -0.218 29.148 29.460 -0.156 0.000 1.093 386 W HN 1.025 nan 8.180 nan 0.000 0.648 387 G N 1.830 110.118 108.800 -0.853 0.000 2.550 387 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.277 387 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.277 387 G C -2.182 172.659 174.900 -0.099 0.000 1.190 387 G CA 0.058 44.813 45.100 -0.575 0.000 0.971 387 G HN -0.036 nan 8.290 nan 0.000 0.559 388 P HA 0.379 nan 4.420 nan 0.000 0.225 388 P C 0.005 177.340 177.300 0.059 0.000 1.813 388 P CA 0.094 63.218 63.100 0.040 0.000 1.013 388 P CB -0.954 30.769 31.700 0.039 0.000 1.961 389 I N -0.906 119.706 120.570 0.070 0.000 2.562 389 I HA 0.618 4.786 4.170 -0.003 0.000 0.301 389 I C 0.406 176.554 176.117 0.052 0.000 1.003 389 I CA -0.931 60.413 61.300 0.074 0.000 1.127 389 I CB 2.125 40.175 38.000 0.083 0.000 1.304 389 I HN -0.071 nan 8.210 nan 0.000 0.446 390 T N 1.386 115.988 114.554 0.080 0.000 2.816 390 T HA 0.321 4.669 4.350 -0.003 0.000 0.282 390 T C 1.211 175.883 174.700 -0.048 0.000 0.993 390 T CA -0.235 61.920 62.100 0.093 0.000 0.994 390 T CB 1.133 70.205 68.868 0.340 0.000 1.025 390 T HN 0.922 nan 8.240 nan 0.000 0.529 391 R N -0.215 120.104 120.500 -0.301 0.000 2.105 391 R HA -0.075 4.264 4.340 -0.003 0.000 0.239 391 R C 1.973 178.035 176.300 -0.395 0.000 1.135 391 R CA 1.462 57.169 56.100 -0.654 0.000 0.967 391 R CB -0.563 28.982 30.300 -1.260 0.000 0.861 391 R HN 0.751 nan 8.270 nan 0.000 0.442 392 W N 1.542 122.781 121.300 -0.102 0.000 2.409 392 W HA -0.012 4.649 4.660 0.002 0.000 0.299 392 W C 1.918 178.410 176.519 -0.046 0.000 1.203 392 W CA 0.800 58.115 57.345 -0.050 0.000 1.298 392 W CB -0.353 29.082 29.460 -0.042 0.000 1.127 392 W HN 0.301 nan 8.180 nan 0.000 0.528 393 E N 0.662 120.978 120.200 0.194 0.000 2.077 393 E HA -0.160 4.188 4.350 -0.003 0.000 0.193 393 E C 2.411 178.986 176.600 -0.041 0.000 0.989 393 E CA 1.434 57.879 56.400 0.075 0.000 0.800 393 E CB -0.409 29.334 29.700 0.071 0.000 0.746 393 E HN 0.094 nan 8.360 nan 0.000 0.452 394 A N 1.465 124.233 122.820 -0.086 0.000 1.940 394 A HA -0.262 4.056 4.320 -0.003 0.000 0.219 394 A C 1.919 179.428 177.584 -0.125 0.000 1.176 394 A CA 1.605 53.534 52.037 -0.181 0.000 0.631 394 A CB -0.457 18.477 19.000 -0.111 0.000 0.814 394 A HN 0.184 nan 8.150 nan 0.000 0.446 395 E N -0.699 119.482 120.200 -0.031 0.000 2.085 395 E HA -0.132 4.216 4.350 -0.003 0.000 0.194 395 E C 2.131 178.704 176.600 -0.045 0.000 0.994 395 E CA 0.853 57.228 56.400 -0.042 0.000 0.801 395 E CB -0.385 29.315 29.700 0.001 0.000 0.743 395 E HN 0.623 nan 8.360 nan 0.000 0.453 396 G N 1.621 110.410 108.800 -0.018 0.000 2.418 396 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.217 396 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.217 396 G C 1.486 176.361 174.900 -0.043 0.000 1.158 396 G CA 0.535 45.629 45.100 -0.011 0.000 0.771 396 G HN 0.028 nan 8.290 nan 0.000 0.545 397 K N 0.316 120.648 120.400 -0.113 0.000 2.148 397 K HA 0.109 4.427 4.320 -0.003 0.000 0.204 397 K C 2.113 178.642 176.600 -0.119 0.000 1.050 397 K CA 0.485 56.679 56.287 -0.155 0.000 0.942 397 K CB -0.359 31.845 32.500 -0.494 0.000 0.724 397 K HN 0.372 nan 8.250 nan 0.000 0.446 398 L N 0.209 121.353 121.223 -0.131 0.000 2.607 398 L HA 0.195 4.533 4.340 -0.003 0.000 0.228 398 L C 1.989 178.821 176.870 -0.063 0.000 1.123 398 L CA -0.080 54.703 54.840 -0.096 0.000 0.890 398 L CB -0.185 41.800 42.059 -0.124 0.000 1.103 398 L HN -0.040 nan 8.230 nan 0.000 0.468 399 A N 0.809 123.600 122.820 -0.048 0.000 1.933 399 A HA -0.205 4.113 4.320 -0.003 0.000 0.218 399 A C 1.671 179.243 177.584 -0.020 0.000 1.175 399 A CA 2.089 54.107 52.037 -0.031 0.000 0.628 399 A CB -0.813 18.177 19.000 -0.017 0.000 0.814 399 A HN 0.540 nan 8.150 nan 0.000 0.444 400 N N -0.569 118.123 118.700 -0.012 0.000 2.553 400 N HA 0.481 5.219 4.740 -0.003 0.000 0.298 400 N C -0.227 175.282 175.510 -0.003 0.000 1.596 400 N CA 0.290 53.337 53.050 -0.005 0.000 0.910 400 N CB 0.042 38.531 38.487 0.004 0.000 1.336 400 N HN 0.799 nan 8.380 nan 0.000 0.497 401 V N -3.514 116.394 119.914 -0.009 0.000 3.019 401 V HA 0.864 4.982 4.120 -0.003 0.000 0.317 401 V C -2.860 173.229 176.094 -0.010 0.000 1.094 401 V CA -2.650 59.645 62.300 -0.008 0.000 1.000 401 V CB 1.477 33.293 31.823 -0.011 0.000 1.060 401 V HN 0.046 nan 8.190 nan 0.000 0.443 402 P HA 0.237 nan 4.420 nan 0.000 0.272 402 P C -0.786 176.518 177.300 0.007 0.000 1.223 402 P CA -0.034 63.062 63.100 -0.006 0.000 0.784 402 P CB 0.197 31.892 31.700 -0.009 0.000 0.923 403 D N 0.550 120.954 120.400 0.007 0.000 2.478 403 D HA 0.242 4.881 4.640 -0.003 0.000 0.234 403 D C 1.625 177.965 176.300 0.066 0.000 1.154 403 D CA 1.922 55.943 54.000 0.035 0.000 0.874 403 D CB 0.019 40.822 40.800 0.005 0.000 1.198 403 D HN 0.669 nan 8.370 nan 0.000 0.455 404 G N 1.070 109.950 108.800 0.133 0.000 2.234 404 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.235 404 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.235 404 G C 0.519 175.545 174.900 0.209 0.000 0.997 404 G CA 0.302 45.501 45.100 0.164 0.000 0.623 404 G HN 0.554 nan 8.290 nan 0.000 0.514 405 S N 0.753 116.529 115.700 0.127 0.000 2.572 405 S HA 0.649 5.117 4.470 -0.003 0.000 0.279 405 S C -0.142 174.564 174.600 0.177 0.000 1.341 405 S CA 0.716 58.944 58.200 0.047 0.000 1.043 405 S CB 0.490 63.677 63.200 -0.022 0.000 0.887 405 S HN 1.314 nan 8.310 nan 0.000 0.516 406 F N 0.199 120.165 119.950 0.028 0.000 2.686 406 F HA 0.840 5.364 4.527 -0.004 0.000 0.311 406 F C -1.506 174.359 175.800 0.109 0.000 1.128 406 F CA -1.621 56.427 58.000 0.081 0.000 0.946 406 F CB 0.814 39.867 39.000 0.088 0.000 1.336 406 F HN 0.431 nan 8.300 nan 0.000 0.457 407 L N -0.030 121.422 121.223 0.382 0.000 2.469 407 L HA 0.946 5.284 4.340 -0.003 0.000 0.256 407 L C -1.785 175.381 176.870 0.493 0.000 1.006 407 L CA -1.204 53.881 54.840 0.408 0.000 0.832 407 L CB 1.552 43.627 42.059 0.028 0.000 1.421 407 L HN 0.614 nan 8.230 nan 0.000 0.410 408 V N 1.188 121.451 119.914 0.582 0.000 2.667 408 V HA 0.908 5.027 4.120 -0.003 0.000 0.308 408 V C -0.101 176.270 176.094 0.461 0.000 1.048 408 V CA -0.386 62.191 62.300 0.461 0.000 0.928 408 V CB 1.687 33.745 31.823 0.391 0.000 1.004 408 V HN 1.068 nan 8.190 nan 0.000 0.444 409 R N 0.884 121.609 120.500 0.374 0.000 2.766 409 R HA 0.566 4.904 4.340 -0.003 0.000 0.270 409 R C -1.750 174.742 176.300 0.321 0.000 1.035 409 R CA -1.056 55.239 56.100 0.325 0.000 0.911 409 R CB 1.108 31.496 30.300 0.146 0.000 1.243 409 R HN 0.432 nan 8.270 nan 0.000 0.460 410 D N 1.055 121.617 120.400 0.271 0.000 2.399 410 D HA 0.078 4.716 4.640 -0.003 0.000 0.241 410 D C -0.339 176.034 176.300 0.122 0.000 1.133 410 D CA 0.198 54.323 54.000 0.209 0.000 0.890 410 D CB 1.479 42.382 40.800 0.172 0.000 1.201 410 D HN 0.421 nan 8.370 nan 0.000 0.432 411 S N 0.247 116.012 115.700 0.110 0.000 2.565 411 S HA 0.122 4.590 4.470 -0.003 0.000 0.274 411 S C 1.066 175.705 174.600 0.065 0.000 1.309 411 S CA -0.570 57.667 58.200 0.062 0.000 1.043 411 S CB 0.746 64.002 63.200 0.094 0.000 0.939 411 S HN 0.284 nan 8.310 nan 0.000 0.504 412 S N 2.533 118.251 115.700 0.031 0.000 2.562 412 S HA 0.041 4.509 4.470 -0.003 0.000 0.221 412 S C 0.426 175.065 174.600 0.065 0.000 0.975 412 S CA 0.040 58.271 58.200 0.053 0.000 0.918 412 S CB -0.147 63.086 63.200 0.055 0.000 0.772 412 S HN 0.806 nan 8.310 nan 0.000 0.531 413 D N 1.559 122.005 120.400 0.077 0.000 2.264 413 D HA 0.063 4.701 4.640 -0.003 0.000 0.250 413 D C 0.071 176.434 176.300 0.105 0.000 1.113 413 D CA -0.193 53.872 54.000 0.108 0.000 0.871 413 D CB 0.933 41.836 40.800 0.172 0.000 1.167 413 D HN -0.053 nan 8.370 nan 0.000 0.447 414 D N 3.004 123.443 120.400 0.064 0.000 2.309 414 D HA -0.106 4.532 4.640 -0.003 0.000 0.212 414 D C 1.481 177.763 176.300 -0.030 0.000 0.968 414 D CA 0.699 54.715 54.000 0.027 0.000 0.882 414 D CB 0.262 41.072 40.800 0.017 0.000 0.918 414 D HN 0.458 nan 8.370 nan 0.000 0.503 415 R N -0.890 119.563 120.500 -0.077 0.000 2.299 415 R HA 0.039 4.377 4.340 -0.003 0.000 0.197 415 R C -0.009 175.860 176.300 -0.718 0.000 0.971 415 R CA 0.410 56.298 56.100 -0.353 0.000 1.030 415 R CB 0.266 30.321 30.300 -0.408 0.000 0.932 415 R HN 0.185 nan 8.270 nan 0.000 0.477 416 Y N -1.615 118.705 120.300 0.034 0.000 2.581 416 Y HA 0.247 4.793 4.550 -0.005 0.000 0.345 416 Y C 0.639 176.569 175.900 0.050 0.000 1.036 416 Y CA -0.884 57.239 58.100 0.039 0.000 1.042 416 Y CB 1.539 39.997 38.460 -0.003 0.000 1.289 416 Y HN -0.297 nan 8.280 nan 0.000 0.471 417 L N 0.770 122.133 121.223 0.233 0.000 2.425 417 L HA 0.347 4.686 4.340 -0.003 0.000 0.215 417 L C -0.473 176.501 176.870 0.173 0.000 1.065 417 L CA 0.631 55.575 54.840 0.172 0.000 0.842 417 L CB 0.453 42.605 42.059 0.155 0.000 1.033 417 L HN 0.396 nan 8.230 nan 0.000 0.474 418 L N -1.522 119.812 121.223 0.185 0.000 2.393 418 L HA 0.517 4.855 4.340 -0.003 0.000 0.260 418 L C -0.847 176.097 176.870 0.124 0.000 1.002 418 L CA -0.347 54.586 54.840 0.154 0.000 0.818 418 L CB 2.365 44.497 42.059 0.121 0.000 1.369 418 L HN -0.190 nan 8.230 nan 0.000 0.412 419 S N 1.531 117.306 115.700 0.125 0.000 2.569 419 S HA 0.667 5.135 4.470 -0.003 0.000 0.280 419 S C -1.332 173.383 174.600 0.191 0.000 1.111 419 S CA -0.511 57.748 58.200 0.099 0.000 0.887 419 S CB 2.469 65.673 63.200 0.006 0.000 1.095 419 S HN 0.395 nan 8.310 nan 0.000 0.476 420 L N 2.260 123.626 121.223 0.238 0.000 2.307 420 L HA 0.714 5.052 4.340 -0.003 0.000 0.284 420 L C -0.635 176.410 176.870 0.293 0.000 1.023 420 L CA 0.296 55.325 54.840 0.314 0.000 0.810 420 L CB 1.419 43.703 42.059 0.375 0.000 1.231 420 L HN 0.599 nan 8.230 nan 0.000 0.423 421 S N 5.033 120.895 115.700 0.270 0.000 2.482 421 S HA 0.838 5.306 4.470 -0.003 0.000 0.303 421 S C -1.035 173.680 174.600 0.191 0.000 1.091 421 S CA -0.360 57.904 58.200 0.107 0.000 1.057 421 S CB 1.137 64.372 63.200 0.059 0.000 1.031 421 S HN 0.515 nan 8.310 nan 0.000 0.485 422 F N -0.121 119.772 119.950 -0.094 0.000 2.654 422 F HA 0.800 5.326 4.527 -0.002 0.000 0.308 422 F C -0.957 174.796 175.800 -0.078 0.000 1.108 422 F CA -1.401 56.595 58.000 -0.006 0.000 0.957 422 F CB 1.148 40.195 39.000 0.078 0.000 1.309 422 F HN 0.403 nan 8.300 nan 0.000 0.446 423 R N 1.766 122.324 120.500 0.096 0.000 2.312 423 R HA 0.739 5.077 4.340 -0.003 0.000 0.311 423 R C -1.284 175.092 176.300 0.127 0.000 1.004 423 R CA -0.162 55.937 56.100 -0.002 0.000 0.902 423 R CB 1.430 31.735 30.300 0.009 0.000 1.073 423 R HN 0.889 nan 8.270 nan 0.000 0.457 424 S N 2.384 118.125 115.700 0.068 0.000 2.543 424 S HA 0.265 4.733 4.470 -0.003 0.000 0.271 424 S C -1.359 173.370 174.600 0.215 0.000 1.148 424 S CA -0.634 57.692 58.200 0.211 0.000 0.914 424 S CB 0.421 63.858 63.200 0.394 0.000 1.096 424 S HN 0.934 nan 8.310 nan 0.000 0.471 425 H N 2.190 121.281 119.070 0.035 0.000 2.626 425 H HA -0.183 4.371 4.556 -0.003 0.000 0.317 425 H C 1.225 176.542 175.328 -0.019 0.000 1.140 425 H CA 1.848 57.905 56.048 0.014 0.000 1.134 425 H CB -1.330 28.446 29.762 0.024 0.000 1.486 425 H HN 1.596 nan 8.280 nan 0.000 0.417 426 G N -0.686 108.142 108.800 0.047 0.000 2.143 426 G HA2 -0.330 3.629 3.960 -0.003 0.000 0.248 426 G HA3 -0.330 3.629 3.960 -0.003 0.000 0.248 426 G C 0.124 175.008 174.900 -0.027 0.000 0.991 426 G CA 0.499 45.603 45.100 0.006 0.000 0.689 426 G HN 0.620 nan 8.290 nan 0.000 0.522 427 K N -0.339 120.029 120.400 -0.053 0.000 2.469 427 K HA 0.587 4.905 4.320 -0.003 0.000 0.254 427 K C -0.780 175.690 176.600 -0.216 0.000 0.939 427 K CA -0.700 55.509 56.287 -0.129 0.000 0.812 427 K CB 1.910 34.319 32.500 -0.151 0.000 1.301 427 K HN 0.040 nan 8.250 nan 0.000 0.433 428 T N 2.806 117.188 114.554 -0.288 0.000 2.767 428 T HA 0.441 4.789 4.350 -0.003 0.000 0.284 428 T C -0.274 173.982 174.700 -0.739 0.000 0.973 428 T CA -0.563 61.257 62.100 -0.467 0.000 0.996 428 T CB 0.309 68.951 68.868 -0.377 0.000 0.927 428 T HN 0.229 nan 8.240 nan 0.000 0.456 429 L N 3.708 124.294 121.223 -1.062 0.000 2.322 429 L HA 0.636 4.974 4.340 -0.003 0.000 0.269 429 L C -0.023 176.065 176.870 -1.303 0.000 1.012 429 L CA -1.179 52.950 54.840 -1.186 0.000 0.815 429 L CB 1.496 42.731 42.059 -1.373 0.000 1.295 429 L HN 0.586 nan 8.230 nan 0.000 0.438 430 H N -0.020 118.766 119.070 -0.474 0.000 2.768 430 H HA 0.512 5.067 4.556 -0.001 0.000 0.371 430 H C -1.115 174.149 175.328 -0.106 0.000 1.151 430 H CA -0.506 55.394 56.048 -0.247 0.000 1.165 430 H CB 2.659 32.277 29.762 -0.240 0.000 1.722 430 H HN 0.420 nan 8.280 nan 0.000 0.543 431 T N 1.257 115.878 114.554 0.111 0.000 2.923 431 T HA 0.414 4.762 4.350 -0.003 0.000 0.311 431 T C -0.545 174.114 174.700 -0.068 0.000 1.183 431 T CA -0.765 61.373 62.100 0.065 0.000 1.020 431 T CB 1.657 70.599 68.868 0.123 0.000 1.165 431 T HN 0.531 nan 8.240 nan 0.000 0.482 432 R N 2.115 122.312 120.500 -0.504 0.000 2.528 432 R HA 0.677 5.016 4.340 -0.003 0.000 0.271 432 R C -0.363 175.894 176.300 -0.071 0.000 1.056 432 R CA -0.455 55.307 56.100 -0.563 0.000 1.117 432 R CB 0.737 30.135 30.300 -1.503 0.000 1.085 432 R HN 0.500 nan 8.270 nan 0.000 0.530 433 I N 1.471 122.076 120.570 0.059 0.000 2.404 433 I HA 0.199 4.367 4.170 -0.003 0.000 0.293 433 I C 0.062 176.360 176.117 0.301 0.000 0.992 433 I CA -0.563 60.876 61.300 0.230 0.000 1.149 433 I CB 1.649 39.779 38.000 0.216 0.000 1.315 433 I HN 0.349 nan 8.210 nan 0.000 0.446 434 E N 5.087 125.483 120.200 0.326 0.000 2.266 434 E HA 0.261 4.609 4.350 -0.003 0.000 0.277 434 E C -0.898 175.843 176.600 0.236 0.000 1.018 434 E CA -0.319 56.290 56.400 0.348 0.000 0.840 434 E CB 1.893 31.777 29.700 0.307 0.000 1.082 434 E HN 0.550 nan 8.360 nan 0.000 0.395 435 H N 0.957 120.022 119.070 -0.008 0.000 2.823 435 H HA 0.306 4.860 4.556 -0.004 0.000 0.332 435 H C -1.365 173.826 175.328 -0.229 0.000 0.980 435 H CA -0.423 55.448 56.048 -0.294 0.000 1.286 435 H CB 0.987 30.551 29.762 -0.329 0.000 1.541 435 H HN 0.564 nan 8.280 nan 0.000 0.521 436 S N 4.186 119.676 115.700 -0.350 0.000 2.537 436 S HA 0.202 4.670 4.470 -0.003 0.000 0.271 436 S C -0.309 174.121 174.600 -0.284 0.000 1.148 436 S CA -0.960 57.040 58.200 -0.334 0.000 0.868 436 S CB 1.534 64.637 63.200 -0.161 0.000 1.115 436 S HN 0.894 nan 8.310 nan 0.000 0.461 437 N N 0.911 119.458 118.700 -0.255 0.000 2.721 437 N HA -0.200 4.538 4.740 -0.003 0.000 0.249 437 N C 0.998 176.420 175.510 -0.146 0.000 1.072 437 N CA 1.500 54.451 53.050 -0.165 0.000 0.710 437 N CB -1.537 36.886 38.487 -0.107 0.000 0.993 437 N HN 2.061 nan 8.380 nan 0.000 0.547 438 G N -1.004 107.670 108.800 -0.209 0.000 2.148 438 G HA2 -0.361 3.598 3.960 -0.003 0.000 0.254 438 G HA3 -0.361 3.598 3.960 -0.003 0.000 0.254 438 G C 0.210 175.093 174.900 -0.028 0.000 0.981 438 G CA 1.029 46.088 45.100 -0.068 0.000 0.670 438 G HN 0.611 nan 8.290 nan 0.000 0.528 439 R N -1.580 118.839 120.500 -0.136 0.000 2.888 439 R HA 0.818 5.156 4.340 -0.003 0.000 0.266 439 R C -1.041 175.122 176.300 -0.227 0.000 1.020 439 R CA -0.826 55.238 56.100 -0.059 0.000 0.963 439 R CB 1.156 31.445 30.300 -0.018 0.000 1.197 439 R HN 0.065 nan 8.270 nan 0.000 0.481 440 F N -0.087 119.920 119.950 0.095 0.000 2.565 440 F HA 0.599 5.124 4.527 -0.004 0.000 0.313 440 F C 0.108 175.912 175.800 0.007 0.000 1.091 440 F CA -0.515 57.517 58.000 0.054 0.000 0.915 440 F CB 2.394 41.371 39.000 -0.038 0.000 1.208 440 F HN 0.595 nan 8.300 nan 0.000 0.453 441 S N 0.838 116.622 115.700 0.141 0.000 2.671 441 S HA 0.721 5.189 4.470 -0.003 0.000 0.277 441 S C -1.179 173.398 174.600 -0.039 0.000 1.165 441 S CA -0.958 57.258 58.200 0.027 0.000 0.822 441 S CB 1.141 64.397 63.200 0.094 0.000 1.150 441 S HN 0.336 nan 8.310 nan 0.000 0.479 442 F N 1.864 121.950 119.950 0.226 0.000 2.410 442 F HA 0.421 4.946 4.527 -0.004 0.000 0.334 442 F C 0.752 176.713 175.800 0.268 0.000 1.134 442 F CA -0.710 57.432 58.000 0.237 0.000 1.227 442 F CB 0.543 39.676 39.000 0.222 0.000 1.194 442 F HN 0.737 nan 8.300 nan 0.000 0.571 443 Y N 0.219 120.662 120.300 0.239 0.000 2.385 443 Y HA 0.179 4.726 4.550 -0.004 0.000 0.346 443 Y C 0.555 176.534 175.900 0.131 0.000 1.270 443 Y CA -1.939 56.238 58.100 0.128 0.000 1.472 443 Y CB 0.099 38.487 38.460 -0.120 0.000 1.354 443 Y HN 0.745 nan 8.280 nan 0.000 0.611 444 E N 0.444 120.634 120.200 -0.016 0.000 2.476 444 E HA -0.268 4.080 4.350 -0.003 0.000 0.251 444 E C -1.072 175.508 176.600 -0.033 0.000 1.130 444 E CA 1.029 57.347 56.400 -0.137 0.000 0.736 444 E CB -1.638 27.798 29.700 -0.441 0.000 1.298 444 E HN 0.889 nan 8.360 nan 0.000 0.400 445 Q N 0.551 120.387 119.800 0.061 0.000 2.721 445 Q HA 0.258 4.596 4.340 -0.003 0.000 0.257 445 Q C -2.164 173.872 176.000 0.060 0.000 1.070 445 Q CA -1.508 54.339 55.803 0.073 0.000 0.910 445 Q CB 1.355 30.172 28.738 0.131 0.000 1.163 445 Q HN 0.057 nan 8.270 nan 0.000 0.501 446 P HA 0.021 nan 4.420 nan 0.000 0.272 446 P C -0.453 176.860 177.300 0.021 0.000 1.223 446 P CA 0.011 63.128 63.100 0.029 0.000 0.784 446 P CB 0.629 32.340 31.700 0.018 0.000 0.923 447 D N -1.333 119.075 120.400 0.014 0.000 2.737 447 D HA -0.114 4.524 4.640 -0.003 0.000 0.238 447 D C 0.094 176.396 176.300 0.003 0.000 1.157 447 D CA 0.795 54.797 54.000 0.004 0.000 0.694 447 D CB -1.518 39.283 40.800 0.002 0.000 1.021 447 D HN 0.293 nan 8.370 nan 0.000 0.420 448 V N -3.441 116.474 119.914 0.002 0.000 2.960 448 V HA 0.467 4.585 4.120 -0.003 0.000 0.315 448 V C 1.303 177.369 176.094 -0.046 0.000 1.087 448 V CA -0.756 61.536 62.300 -0.013 0.000 0.982 448 V CB 2.360 34.189 31.823 0.011 0.000 1.039 448 V HN -0.009 nan 8.190 nan 0.000 0.437 449 E N 2.116 122.262 120.200 -0.089 0.000 2.158 449 E HA 0.314 4.662 4.350 -0.003 0.000 0.191 449 E C 1.153 177.656 176.600 -0.162 0.000 0.982 449 E CA 0.936 57.264 56.400 -0.119 0.000 0.823 449 E CB 0.015 29.632 29.700 -0.139 0.000 0.766 449 E HN 1.410 nan 8.360 nan 0.000 0.468 450 G N 0.935 109.590 108.800 -0.241 0.000 2.782 450 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.228 450 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.228 450 G C -0.748 173.855 174.900 -0.495 0.000 1.372 450 G CA -0.449 44.509 45.100 -0.236 0.000 0.862 450 G HN 0.272 nan 8.290 nan 0.000 0.547 451 H N -0.881 118.206 119.070 0.028 0.000 2.747 451 H HA 0.546 5.100 4.556 -0.003 0.000 0.371 451 H C 1.345 176.772 175.328 0.166 0.000 1.161 451 H CA 0.122 56.197 56.048 0.045 0.000 1.167 451 H CB 1.756 31.514 29.762 -0.007 0.000 1.732 451 H HN 0.869 nan 8.280 nan 0.000 0.544 452 T N -1.549 113.148 114.554 0.239 0.000 3.148 452 T HA 0.087 4.436 4.350 -0.003 0.000 0.253 452 T C 0.630 175.505 174.700 0.292 0.000 1.134 452 T CA 0.195 62.440 62.100 0.242 0.000 1.051 452 T CB -0.106 68.844 68.868 0.138 0.000 0.959 452 T HN 0.515 nan 8.240 nan 0.000 0.525 453 S N -0.654 115.138 115.700 0.154 0.000 2.588 453 S HA 0.563 5.031 4.470 -0.003 0.000 0.269 453 S C 0.494 174.755 174.600 -0.565 0.000 1.157 453 S CA -1.007 57.057 58.200 -0.225 0.000 0.824 453 S CB 0.808 63.932 63.200 -0.127 0.000 1.126 453 S HN -0.113 nan 8.310 nan 0.000 0.464 454 I N 1.348 121.348 120.570 -0.950 0.000 2.163 454 I HA -0.114 4.054 4.170 -0.003 0.000 0.243 454 I C 2.506 178.467 176.117 -0.260 0.000 1.085 454 I CA 1.281 62.175 61.300 -0.677 0.000 1.347 454 I CB -1.460 36.180 38.000 -0.599 0.000 1.044 454 I HN 0.617 nan 8.210 nan 0.000 0.408 455 V N 1.065 120.891 119.914 -0.146 0.000 2.343 455 V HA -0.278 3.840 4.120 -0.003 0.000 0.247 455 V C 2.249 178.321 176.094 -0.037 0.000 1.051 455 V CA 1.892 64.211 62.300 0.032 0.000 1.036 455 V CB -0.626 31.242 31.823 0.076 0.000 0.654 455 V HN 0.379 nan 8.190 nan 0.000 0.451 456 D N -0.241 120.114 120.400 -0.075 0.000 2.144 456 D HA -0.152 4.486 4.640 -0.003 0.000 0.199 456 D C 2.046 178.187 176.300 -0.265 0.000 0.984 456 D CA 1.289 55.245 54.000 -0.074 0.000 0.834 456 D CB -0.102 40.716 40.800 0.031 0.000 0.955 456 D HN 0.362 nan 8.370 nan 0.000 0.465 457 L N 1.174 122.205 121.223 -0.320 0.000 2.012 457 L HA -0.169 4.169 4.340 -0.003 0.000 0.210 457 L C 2.070 178.739 176.870 -0.336 0.000 1.073 457 L CA 1.437 55.973 54.840 -0.508 0.000 0.748 457 L CB -0.454 41.389 42.059 -0.360 0.000 0.891 457 L HN -0.063 nan 8.230 nan 0.000 0.431 458 I N -0.319 120.128 120.570 -0.205 0.000 2.252 458 I HA -0.197 3.971 4.170 -0.003 0.000 0.245 458 I C 2.535 178.513 176.117 -0.231 0.000 1.102 458 I CA 1.292 62.472 61.300 -0.199 0.000 1.385 458 I CB -1.402 36.519 38.000 -0.131 0.000 1.064 458 I HN 0.396 nan 8.210 nan 0.000 0.414 459 E N 0.764 120.873 120.200 -0.151 0.000 2.110 459 E HA -0.289 4.059 4.350 -0.003 0.000 0.193 459 E C 2.274 178.794 176.600 -0.133 0.000 0.988 459 E CA 1.595 57.921 56.400 -0.123 0.000 0.804 459 E CB -0.385 29.282 29.700 -0.056 0.000 0.745 459 E HN 0.547 nan 8.360 nan 0.000 0.458 460 H N -0.685 118.242 119.070 -0.238 0.000 2.353 460 H HA -0.013 4.541 4.556 -0.003 0.000 0.300 460 H C 1.926 177.164 175.328 -0.150 0.000 1.090 460 H CA 2.180 58.114 56.048 -0.191 0.000 1.327 460 H CB -0.136 29.429 29.762 -0.329 0.000 1.383 460 H HN 0.124 nan 8.280 nan 0.000 0.508 461 S N -0.233 115.368 115.700 -0.164 0.000 2.383 461 S HA -0.092 4.376 4.470 -0.003 0.000 0.227 461 S C 2.268 176.554 174.600 -0.523 0.000 1.026 461 S CA 1.224 59.242 58.200 -0.303 0.000 0.981 461 S CB -0.147 62.835 63.200 -0.364 0.000 0.818 461 S HN 0.390 nan 8.310 nan 0.000 0.472 462 I N 1.677 121.983 120.570 -0.439 0.000 2.226 462 I HA -0.148 4.020 4.170 -0.003 0.000 0.245 462 I C 2.719 178.690 176.117 -0.244 0.000 1.100 462 I CA 1.212 62.299 61.300 -0.354 0.000 1.374 462 I CB -0.853 36.994 38.000 -0.254 0.000 1.057 462 I HN 0.377 nan 8.210 nan 0.000 0.413 463 G N 0.313 108.977 108.800 -0.227 0.000 2.418 463 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.217 463 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.217 463 G C 1.282 176.075 174.900 -0.178 0.000 1.158 463 G CA 0.915 45.904 45.100 -0.184 0.000 0.771 463 G HN 0.272 nan 8.290 nan 0.000 0.545 464 D N 0.643 120.903 120.400 -0.233 0.000 2.117 464 D HA -0.062 4.576 4.640 -0.003 0.000 0.197 464 D C 2.889 179.178 176.300 -0.017 0.000 0.987 464 D CA 1.139 55.072 54.000 -0.111 0.000 0.829 464 D CB -0.265 40.513 40.800 -0.036 0.000 0.961 464 D HN 0.245 nan 8.370 nan 0.000 0.460 465 S N 0.735 116.398 115.700 -0.062 0.000 2.370 465 S HA -0.140 4.328 4.470 -0.003 0.000 0.226 465 S C 1.704 176.298 174.600 -0.011 0.000 1.033 465 S CA 0.852 59.050 58.200 -0.003 0.000 1.011 465 S CB -0.101 63.020 63.200 -0.132 0.000 0.852 465 S HN 0.292 nan 8.310 nan 0.000 0.457 466 E N 1.482 121.652 120.200 -0.051 0.000 2.204 466 E HA -0.032 4.316 4.350 -0.003 0.000 0.195 466 E C 1.259 177.848 176.600 -0.018 0.000 0.990 466 E CA 0.663 57.042 56.400 -0.035 0.000 0.821 466 E CB -0.320 29.351 29.700 -0.049 0.000 0.750 466 E HN 0.433 nan 8.360 nan 0.000 0.477 467 N N -0.497 118.191 118.700 -0.019 0.000 2.373 467 N HA 0.014 4.752 4.740 -0.003 0.000 0.181 467 N C 0.922 176.436 175.510 0.007 0.000 1.082 467 N CA 0.900 53.945 53.050 -0.009 0.000 0.885 467 N CB 1.198 39.674 38.487 -0.017 0.000 0.977 467 N HN 0.259 nan 8.380 nan 0.000 0.462 468 G N 0.111 108.924 108.800 0.022 0.000 2.130 468 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.216 468 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.216 468 G C 0.584 175.505 174.900 0.034 0.000 0.999 468 G CA 0.280 45.400 45.100 0.033 0.000 0.686 468 G HN 0.488 nan 8.290 nan 0.000 0.515 469 A N -0.813 122.038 122.820 0.050 0.000 2.431 469 A HA 0.683 5.001 4.320 -0.003 0.000 0.239 469 A C 0.367 178.013 177.584 0.102 0.000 1.230 469 A CA 0.072 52.140 52.037 0.052 0.000 0.928 469 A CB 0.236 19.260 19.000 0.040 0.000 1.006 469 A HN 1.108 nan 8.150 nan 0.000 0.520 470 F N 1.232 121.159 119.950 -0.037 0.000 2.390 470 F HA 0.531 5.056 4.527 -0.004 0.000 0.361 470 F C -0.275 175.513 175.800 -0.021 0.000 1.124 470 F CA -1.284 56.689 58.000 -0.046 0.000 1.149 470 F CB 0.332 39.276 39.000 -0.092 0.000 1.160 470 F HN 0.174 nan 8.300 nan 0.000 0.501 471 C N 5.283 124.299 119.300 -0.475 0.000 3.239 471 C HA 0.609 5.067 4.460 -0.003 0.000 0.317 471 C C -0.957 173.834 174.990 -0.333 0.000 1.310 471 C CA -1.111 57.697 59.018 -0.350 0.000 1.371 471 C CB 1.275 28.883 27.740 -0.220 0.000 1.714 471 C HN 0.773 nan 8.230 nan 0.000 0.473 472 Y N -0.427 119.730 120.300 -0.239 0.000 2.602 472 Y HA 0.895 5.443 4.550 -0.003 0.000 0.342 472 Y C -0.317 175.581 175.900 -0.004 0.000 1.029 472 Y CA -0.659 57.360 58.100 -0.135 0.000 1.080 472 Y CB 1.111 39.533 38.460 -0.064 0.000 1.284 472 Y HN 0.564 nan 8.280 nan 0.000 0.485 473 S N 0.661 116.455 115.700 0.157 0.000 2.634 473 S HA 0.507 4.975 4.470 -0.003 0.000 0.296 473 S C 0.113 174.873 174.600 0.266 0.000 1.104 473 S CA -1.210 57.065 58.200 0.126 0.000 0.920 473 S CB 1.841 65.039 63.200 -0.004 0.000 1.111 473 S HN 0.755 nan 8.310 nan 0.000 0.493 474 R N 0.460 121.093 120.500 0.220 0.000 2.359 474 R HA 0.339 4.677 4.340 -0.003 0.000 0.231 474 R C 0.113 176.461 176.300 0.080 0.000 0.913 474 R CA 0.081 56.277 56.100 0.159 0.000 1.075 474 R CB 0.564 30.954 30.300 0.150 0.000 1.087 474 R HN 0.428 nan 8.270 nan 0.000 0.515 475 S N -0.563 115.169 115.700 0.053 0.000 2.547 475 S HA 0.326 4.794 4.470 -0.003 0.000 0.270 475 S C -0.243 174.352 174.600 -0.008 0.000 1.150 475 S CA -0.795 57.415 58.200 0.017 0.000 0.850 475 S CB 1.481 64.691 63.200 0.017 0.000 1.118 475 S HN 0.028 nan 8.310 nan 0.000 0.461 476 R N 1.760 122.246 120.500 -0.023 0.000 2.359 476 R HA 0.301 4.639 4.340 -0.003 0.000 0.231 476 R C -0.050 176.235 176.300 -0.024 0.000 0.913 476 R CA -0.125 55.956 56.100 -0.033 0.000 1.075 476 R CB -0.639 29.632 30.300 -0.048 0.000 1.087 476 R HN 0.569 nan 8.270 nan 0.000 0.515 477 L N 2.820 124.033 121.223 -0.017 0.000 2.514 477 L HA 0.056 4.394 4.340 -0.003 0.000 0.280 477 L C -1.908 174.949 176.870 -0.022 0.000 1.223 477 L CA -1.359 53.472 54.840 -0.015 0.000 0.864 477 L CB 0.094 42.147 42.059 -0.010 0.000 1.118 477 L HN -0.229 nan 8.230 nan 0.000 0.494 478 P HA 0.071 nan 4.420 nan 0.000 0.267 478 P C 0.640 177.922 177.300 -0.029 0.000 1.205 478 P CA 0.587 63.672 63.100 -0.025 0.000 0.765 478 P CB 0.839 32.527 31.700 -0.019 0.000 0.828 479 G N 1.891 110.667 108.800 -0.040 0.000 2.175 479 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.244 479 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.244 479 G C 0.324 175.187 174.900 -0.061 0.000 0.982 479 G CA 0.153 45.225 45.100 -0.048 0.000 0.641 479 G HN 0.791 nan 8.290 nan 0.000 0.527 480 S N 0.370 116.035 115.700 -0.059 0.000 2.558 480 S HA 0.600 5.068 4.470 -0.003 0.000 0.288 480 S C 0.831 175.351 174.600 -0.134 0.000 1.318 480 S CA 0.562 58.721 58.200 -0.068 0.000 1.056 480 S CB 1.622 64.795 63.200 -0.045 0.000 0.853 480 S HN 1.957 nan 8.310 nan 0.000 0.505 481 A N 2.933 125.645 122.820 -0.179 0.000 2.407 481 A HA 0.558 4.876 4.320 -0.003 0.000 0.248 481 A C 0.883 178.115 177.584 -0.587 0.000 1.082 481 A CA -0.068 51.738 52.037 -0.386 0.000 0.785 481 A CB -0.230 18.504 19.000 -0.443 0.000 1.020 481 A HN 1.315 nan 8.150 nan 0.000 0.489 482 T N -0.938 113.190 114.554 -0.711 0.000 2.912 482 T HA 0.701 5.049 4.350 -0.003 0.000 0.288 482 T C -0.972 173.138 174.700 -0.984 0.000 1.030 482 T CA -0.457 61.222 62.100 -0.702 0.000 1.020 482 T CB 0.960 69.606 68.868 -0.369 0.000 1.056 482 T HN 0.435 nan 8.240 nan 0.000 0.480 483 Y N 1.480 121.458 120.300 -0.535 0.000 2.373 483 Y HA 0.509 5.057 4.550 -0.003 0.000 0.336 483 Y C -2.457 173.213 175.900 -0.383 0.000 0.979 483 Y CA -2.536 55.240 58.100 -0.540 0.000 1.080 483 Y CB 2.471 40.403 38.460 -0.880 0.000 1.190 483 Y HN 0.526 nan 8.280 nan 0.000 0.446 484 P HA 0.244 nan 4.420 nan 0.000 0.278 484 P C -0.858 176.549 177.300 0.177 0.000 1.238 484 P CA -0.133 62.989 63.100 0.036 0.000 0.794 484 P CB 2.170 33.907 31.700 0.061 0.000 0.955 485 V N 3.343 123.388 119.914 0.217 0.000 2.789 485 V HA 0.416 4.534 4.120 -0.003 0.000 0.311 485 V C 0.359 176.654 176.094 0.335 0.000 1.073 485 V CA -0.941 61.567 62.300 0.346 0.000 0.921 485 V CB 2.357 34.433 31.823 0.422 0.000 1.009 485 V HN 0.512 nan 8.190 nan 0.000 0.426 486 R N 2.791 123.432 120.500 0.236 0.000 2.221 486 R HA 0.593 4.932 4.340 -0.003 0.000 0.327 486 R C -1.288 175.064 176.300 0.085 0.000 1.033 486 R CA -0.511 55.666 56.100 0.129 0.000 0.887 486 R CB 0.927 31.275 30.300 0.081 0.000 1.057 486 R HN 0.559 nan 8.270 nan 0.000 0.455 487 L N 5.273 126.445 121.223 -0.085 0.000 2.272 487 L HA 0.399 4.737 4.340 -0.003 0.000 0.289 487 L C 0.372 177.199 176.870 -0.071 0.000 1.032 487 L CA 0.435 55.156 54.840 -0.199 0.000 0.810 487 L CB 1.693 43.302 42.059 -0.750 0.000 1.205 487 L HN 1.002 nan 8.230 nan 0.000 0.422 488 T N 0.566 115.205 114.554 0.142 0.000 3.349 488 T HA 0.380 4.728 4.350 -0.003 0.000 0.169 488 T C 0.190 174.971 174.700 0.136 0.000 0.938 488 T CA -0.371 61.791 62.100 0.102 0.000 1.017 488 T CB -0.082 68.808 68.868 0.036 0.000 1.476 488 T HN 0.414 nan 8.240 nan 0.000 0.327 489 N N 3.060 121.730 118.700 -0.050 0.000 2.405 489 N HA 0.566 5.304 4.740 -0.003 0.000 0.299 489 N C -3.008 171.994 175.510 -0.846 0.000 1.075 489 N CA -1.974 50.892 53.050 -0.306 0.000 0.884 489 N CB 2.142 40.506 38.487 -0.205 0.000 1.194 489 N HN 0.342 nan 8.380 nan 0.000 0.491 490 P HA 0.073 nan 4.420 nan 0.000 0.275 490 P C -0.773 176.209 177.300 -0.531 0.000 1.228 490 P CA -0.231 62.056 63.100 -1.355 0.000 0.786 490 P CB 0.918 31.706 31.700 -1.520 0.000 0.927 491 V N 1.885 121.662 119.914 -0.229 0.000 2.394 491 V HA 0.249 4.367 4.120 -0.003 0.000 0.282 491 V C 0.880 177.152 176.094 0.297 0.000 1.031 491 V CA -0.340 61.996 62.300 0.060 0.000 0.881 491 V CB 1.108 32.995 31.823 0.107 0.000 0.982 491 V HN 0.617 nan 8.190 nan 0.000 0.451 492 S N 4.349 120.135 115.700 0.143 0.000 2.537 492 S HA 0.247 4.715 4.470 -0.003 0.000 0.275 492 S C 1.371 175.816 174.600 -0.259 0.000 1.272 492 S CA -0.644 57.526 58.200 -0.050 0.000 1.050 492 S CB 0.609 63.792 63.200 -0.027 0.000 0.961 492 S HN 0.843 nan 8.310 nan 0.000 0.496 493 R N 3.560 123.429 120.500 -1.051 0.000 2.280 493 R HA 0.053 4.391 4.340 -0.003 0.000 0.207 493 R C -0.260 175.590 176.300 -0.749 0.000 1.043 493 R CA 0.528 55.669 56.100 -1.599 0.000 1.006 493 R CB -0.426 28.554 30.300 -2.200 0.000 0.885 493 R HN 0.546 nan 8.270 nan 0.000 0.467 494 F N 2.077 121.856 119.950 -0.285 0.000 2.384 494 F HA 0.200 4.725 4.527 -0.003 0.000 0.338 494 F C 1.972 177.723 175.800 -0.081 0.000 1.103 494 F CA -1.288 56.617 58.000 -0.158 0.000 1.157 494 F CB 1.390 40.320 39.000 -0.117 0.000 1.167 494 F HN -0.152 nan 8.300 nan 0.000 0.529 495 M N -0.225 119.466 119.600 0.151 0.000 2.476 495 M HA 0.111 4.589 4.480 -0.003 0.000 0.262 495 M C 0.060 176.402 176.300 0.069 0.000 1.079 495 M CA 1.524 56.874 55.300 0.083 0.000 1.104 495 M CB 0.101 32.736 32.600 0.058 0.000 1.409 495 M HN 0.649 nan 8.290 nan 0.000 0.467 496 Q N 0.000 119.845 119.800 0.076 0.000 2.315 496 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 496 Q CA 0.000 55.835 55.803 0.053 0.000 1.022 496 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 496 Q HN 0.000 nan 8.270 nan 0.000 0.481