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 2ux0_1_B DATA FIRST_RESID 385 DATA SEQUENCE SMTEDEDLKV RKQEIIKITE QLIEAINNGD FEAYTKICDP GLTSFEPEAL DATA SEQUENCE GNLVEGMDFH KFYFENLLSK NSKPIHTTIL NPHVHVIGED AACIAYIRLT DATA SEQUENCE QYIDGQGRPR TSQSEETRVW HRRDGKWLNV HYHCSG 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 385 S HA 0.000 nan 4.470 nan 0.000 0.327 385 S C 0.000 174.603 174.600 0.006 0.000 1.055 385 S CA 0.000 58.205 58.200 0.008 0.000 1.107 385 S CB 0.000 63.205 63.200 0.008 0.000 0.593 386 M N 1.376 120.978 119.600 0.004 0.000 2.132 386 M HA 0.064 4.544 4.480 0.000 0.000 0.263 386 M C 1.949 178.250 176.300 0.002 0.000 1.065 386 M CA 2.176 57.477 55.300 0.002 0.000 1.122 386 M CB -1.549 31.052 32.600 0.001 0.000 1.365 386 M HN 0.900 nan 8.290 nan 0.000 0.411 387 T N -2.618 111.938 114.554 0.003 0.000 3.148 387 T HA 0.087 4.438 4.350 0.000 0.000 0.253 387 T C 1.409 176.112 174.700 0.006 0.000 1.134 387 T CA 0.686 62.788 62.100 0.004 0.000 1.051 387 T CB -0.336 68.534 68.868 0.004 0.000 0.959 387 T HN 0.358 nan 8.240 nan 0.000 0.525 388 E N 1.416 121.620 120.200 0.008 0.000 2.276 388 E HA -0.004 4.346 4.350 0.000 0.000 0.193 388 E C 1.642 178.247 176.600 0.008 0.000 0.983 388 E CA 0.426 56.833 56.400 0.011 0.000 0.861 388 E CB -0.238 29.471 29.700 0.014 0.000 0.817 388 E HN 0.703 nan 8.360 nan 0.000 0.485 389 D N 0.744 121.145 120.400 0.003 0.000 2.123 389 D HA -0.084 4.556 4.640 0.000 0.000 0.200 389 D C 1.903 178.199 176.300 -0.008 0.000 0.976 389 D CA 0.815 54.814 54.000 -0.003 0.000 0.831 389 D CB -0.101 40.697 40.800 -0.004 0.000 0.974 389 D HN 0.162 nan 8.370 nan 0.000 0.469 390 E N 0.957 121.153 120.200 -0.006 0.000 2.106 390 E HA -0.123 4.227 4.350 0.000 0.000 0.192 390 E C 1.614 178.209 176.600 -0.007 0.000 0.984 390 E CA 0.611 57.005 56.400 -0.009 0.000 0.806 390 E CB -0.154 29.542 29.700 -0.007 0.000 0.750 390 E HN 0.272 nan 8.360 nan 0.000 0.458 391 D N 0.476 120.876 120.400 0.001 0.000 2.123 391 D HA -0.154 4.486 4.640 0.000 0.000 0.196 391 D C 2.105 178.408 176.300 0.006 0.000 0.992 391 D CA 0.594 54.598 54.000 0.007 0.000 0.833 391 D CB -0.146 40.664 40.800 0.016 0.000 0.954 391 D HN 0.087 nan 8.370 nan 0.000 0.455 392 L N 1.116 122.341 121.223 0.002 0.000 2.027 392 L HA -0.130 4.211 4.340 0.000 0.000 0.206 392 L C 2.248 179.102 176.870 -0.026 0.000 1.074 392 L CA 1.518 56.356 54.840 -0.004 0.000 0.745 392 L CB -0.197 41.860 42.059 -0.003 0.000 0.898 392 L HN -0.130 nan 8.230 nan 0.000 0.433 393 K N -0.875 119.505 120.400 -0.032 0.000 2.020 393 K HA -0.204 4.117 4.320 0.000 0.000 0.212 393 K C 1.961 178.530 176.600 -0.052 0.000 1.050 393 K CA 2.028 58.286 56.287 -0.047 0.000 0.929 393 K CB -0.495 31.982 32.500 -0.040 0.000 0.714 393 K HN 0.219 nan 8.250 nan 0.000 0.443 394 V N 1.135 121.028 119.914 -0.035 0.000 2.287 394 V HA -0.274 3.846 4.120 0.000 0.000 0.248 394 V C 2.461 178.527 176.094 -0.047 0.000 1.053 394 V CA 2.092 64.371 62.300 -0.034 0.000 1.027 394 V CB -0.524 31.291 31.823 -0.013 0.000 0.646 394 V HN 0.317 nan 8.190 nan 0.000 0.447 395 R N 0.881 121.362 120.500 -0.032 0.000 2.073 395 R HA -0.153 4.187 4.340 0.000 0.000 0.234 395 R C 2.187 178.405 176.300 -0.137 0.000 1.134 395 R CA 1.794 57.868 56.100 -0.044 0.000 0.952 395 R CB -0.555 29.754 30.300 0.014 0.000 0.850 395 R HN 0.474 nan 8.270 nan 0.000 0.433 396 K N -0.359 119.972 120.400 -0.116 0.000 2.063 396 K HA -0.202 4.118 4.320 0.000 0.000 0.208 396 K C 2.168 178.662 176.600 -0.177 0.000 1.048 396 K CA 1.675 57.873 56.287 -0.148 0.000 0.928 396 K CB -0.140 32.286 32.500 -0.123 0.000 0.713 396 K HN 0.116 nan 8.250 nan 0.000 0.442 397 Q N 1.229 120.943 119.800 -0.144 0.000 2.124 397 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 397 Q C 1.648 177.533 176.000 -0.191 0.000 0.977 397 Q CA 1.550 57.266 55.803 -0.144 0.000 0.850 397 Q CB -0.006 28.672 28.738 -0.099 0.000 0.901 397 Q HN 0.272 nan 8.270 nan 0.000 0.429 398 E N -0.852 119.223 120.200 -0.209 0.000 2.085 398 E HA -0.179 4.171 4.350 0.000 0.000 0.194 398 E C 1.486 177.791 176.600 -0.490 0.000 0.994 398 E CA 1.257 57.494 56.400 -0.271 0.000 0.801 398 E CB -0.016 29.564 29.700 -0.201 0.000 0.743 398 E HN 0.315 nan 8.360 nan 0.000 0.453 399 I N 0.673 120.890 120.570 -0.587 0.000 2.439 399 I HA -0.190 3.980 4.170 0.000 0.000 0.251 399 I C 2.200 177.995 176.117 -0.537 0.000 1.139 399 I CA 1.038 61.867 61.300 -0.785 0.000 1.438 399 I CB -0.765 36.836 38.000 -0.665 0.000 1.085 399 I HN 0.238 nan 8.210 nan 0.000 0.427 400 I N 0.521 120.889 120.570 -0.336 0.000 2.202 400 I HA -0.280 3.890 4.170 0.000 0.000 0.242 400 I C 2.631 178.605 176.117 -0.238 0.000 1.091 400 I CA 1.106 62.260 61.300 -0.243 0.000 1.368 400 I CB -0.347 37.547 38.000 -0.177 0.000 1.058 400 I HN 0.178 nan 8.210 nan 0.000 0.410 401 K N 0.981 121.243 120.400 -0.230 0.000 2.032 401 K HA -0.252 4.068 4.320 0.000 0.000 0.209 401 K C 2.208 178.690 176.600 -0.197 0.000 1.048 401 K CA 1.832 58.012 56.287 -0.178 0.000 0.927 401 K CB -0.175 32.239 32.500 -0.143 0.000 0.712 401 K HN 0.131 nan 8.250 nan 0.000 0.441 402 I N 1.124 121.500 120.570 -0.323 0.000 2.315 402 I HA -0.214 3.956 4.170 0.000 0.000 0.248 402 I C 1.797 177.791 176.117 -0.204 0.000 1.117 402 I CA 1.662 62.760 61.300 -0.336 0.000 1.404 402 I CB -0.357 37.259 38.000 -0.640 0.000 1.071 402 I HN 0.154 nan 8.210 nan 0.000 0.419 403 T N 0.365 114.786 114.554 -0.222 0.000 2.720 403 T HA -0.198 4.152 4.350 0.000 0.000 0.268 403 T C 1.750 176.454 174.700 0.007 0.000 1.037 403 T CA 1.862 64.018 62.100 0.093 0.000 1.144 403 T CB -0.322 68.578 68.868 0.053 0.000 0.864 403 T HN 0.474 nan 8.240 nan 0.000 0.444 404 E N 0.930 121.076 120.200 -0.089 0.000 2.110 404 E HA -0.156 4.194 4.350 0.000 0.000 0.193 404 E C 2.508 179.101 176.600 -0.011 0.000 0.988 404 E CA 0.951 57.307 56.400 -0.072 0.000 0.804 404 E CB -0.119 29.526 29.700 -0.092 0.000 0.745 404 E HN 0.579 nan 8.360 nan 0.000 0.458 405 Q N 0.195 119.994 119.800 -0.001 0.000 2.119 405 Q HA -0.147 4.194 4.340 0.000 0.000 0.201 405 Q C 2.263 178.319 176.000 0.094 0.000 0.972 405 Q CA 0.682 56.506 55.803 0.035 0.000 0.847 405 Q CB -0.074 28.677 28.738 0.020 0.000 0.903 405 Q HN 0.177 nan 8.270 nan 0.000 0.433 406 L N 0.885 122.193 121.223 0.142 0.000 2.042 406 L HA -0.169 4.172 4.340 0.000 0.000 0.210 406 L C 1.913 178.893 176.870 0.183 0.000 1.076 406 L CA 1.656 56.624 54.840 0.213 0.000 0.749 406 L CB -0.332 41.904 42.059 0.295 0.000 0.893 406 L HN 0.203 nan 8.230 nan 0.000 0.432 407 I N -0.809 119.832 120.570 0.120 0.000 2.315 407 I HA -0.218 3.952 4.170 0.000 0.000 0.248 407 I C 2.414 178.572 176.117 0.068 0.000 1.117 407 I CA 1.063 62.411 61.300 0.081 0.000 1.404 407 I CB -0.275 37.752 38.000 0.046 0.000 1.071 407 I HN 0.306 nan 8.210 nan 0.000 0.419 408 E N 1.617 121.857 120.200 0.066 0.000 2.077 408 E HA -0.204 4.146 4.350 0.000 0.000 0.193 408 E C 2.145 178.801 176.600 0.093 0.000 0.989 408 E CA 1.760 58.198 56.400 0.063 0.000 0.800 408 E CB -0.187 29.543 29.700 0.051 0.000 0.746 408 E HN 0.405 nan 8.360 nan 0.000 0.452 409 A N 0.374 123.274 122.820 0.134 0.000 1.902 409 A HA -0.148 4.172 4.320 0.000 0.000 0.217 409 A C 2.380 180.109 177.584 0.242 0.000 1.181 409 A CA 1.573 53.725 52.037 0.192 0.000 0.623 409 A CB -0.711 18.430 19.000 0.236 0.000 0.818 409 A HN 0.353 nan 8.150 nan 0.000 0.443 410 I N -0.048 120.637 120.570 0.192 0.000 2.179 410 I HA -0.253 3.917 4.170 0.000 0.000 0.242 410 I C 2.113 178.211 176.117 -0.031 0.000 1.088 410 I CA 1.272 62.610 61.300 0.063 0.000 1.357 410 I CB -0.427 37.545 38.000 -0.047 0.000 1.051 410 I HN 0.275 nan 8.210 nan 0.000 0.409 411 N N 1.033 119.735 118.700 0.004 0.000 2.166 411 N HA -0.145 4.595 4.740 0.000 0.000 0.186 411 N C 1.451 176.969 175.510 0.014 0.000 1.019 411 N CA 1.151 54.195 53.050 -0.009 0.000 0.856 411 N CB -0.541 37.954 38.487 0.012 0.000 0.993 411 N HN 0.329 nan 8.380 nan 0.000 0.426 412 N N 0.057 118.791 118.700 0.058 0.000 2.457 412 N HA 0.025 4.766 4.740 0.000 0.000 0.180 412 N C 0.879 176.449 175.510 0.100 0.000 1.050 412 N CA 0.897 53.990 53.050 0.073 0.000 0.906 412 N CB -0.152 38.387 38.487 0.086 0.000 0.968 412 N HN 0.321 nan 8.380 nan 0.000 0.445 413 G N 0.965 109.850 108.800 0.142 0.000 2.198 413 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 413 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 413 G C -0.526 174.620 174.900 0.410 0.000 1.042 413 G CA 0.110 45.370 45.100 0.266 0.000 0.791 413 G HN 0.351 nan 8.290 nan 0.000 0.502 414 D N -0.497 120.112 120.400 0.349 0.000 2.441 414 D HA 0.379 5.020 4.640 0.000 0.000 0.221 414 D C 1.043 177.449 176.300 0.177 0.000 1.156 414 D CA -0.876 53.261 54.000 0.228 0.000 0.896 414 D CB -0.095 40.800 40.800 0.158 0.000 1.028 414 D HN 0.045 nan 8.370 nan 0.000 0.509 415 F N 3.467 123.336 119.950 -0.135 0.000 2.367 415 F HA -0.015 4.512 4.527 0.001 0.000 0.298 415 F C 2.091 177.804 175.800 -0.145 0.000 1.094 415 F CA 1.636 59.364 58.000 -0.454 0.000 1.409 415 F CB -0.034 38.666 39.000 -0.499 0.000 1.064 415 F HN 0.461 nan 8.300 nan 0.000 0.528 416 E N 0.604 120.765 120.200 -0.065 0.000 2.047 416 E HA -0.063 4.287 4.350 0.000 0.000 0.191 416 E C 2.324 178.859 176.600 -0.109 0.000 0.987 416 E CA 1.281 57.614 56.400 -0.111 0.000 0.799 416 E CB -1.413 28.277 29.700 -0.016 0.000 0.752 416 E HN 0.481 nan 8.360 nan 0.000 0.449 417 A N -0.494 122.312 122.820 -0.024 0.000 1.908 417 A HA -0.063 4.257 4.320 0.000 0.000 0.218 417 A C 2.305 179.891 177.584 0.003 0.000 1.181 417 A CA 1.806 53.850 52.037 0.012 0.000 0.627 417 A CB -0.769 18.274 19.000 0.071 0.000 0.818 417 A HN 0.656 nan 8.150 nan 0.000 0.445 418 Y N 1.683 121.891 120.300 -0.152 0.000 2.097 418 Y HA -0.253 4.297 4.550 0.000 0.000 0.282 418 Y C 2.975 178.724 175.900 -0.252 0.000 1.152 418 Y CA 2.644 60.642 58.100 -0.170 0.000 1.136 418 Y CB -0.824 37.482 38.460 -0.256 0.000 0.975 418 Y HN 0.449 nan 8.280 nan 0.000 0.498 419 T N -2.690 111.573 114.554 -0.485 0.000 2.962 419 T HA -0.125 4.225 4.350 0.000 0.000 0.270 419 T C 1.992 176.518 174.700 -0.289 0.000 1.088 419 T CA 1.475 63.272 62.100 -0.505 0.000 1.127 419 T CB -0.438 68.080 68.868 -0.583 0.000 0.883 419 T HN 0.130 nan 8.240 nan 0.000 0.493 420 K N 0.469 120.750 120.400 -0.200 0.000 2.155 420 K HA 0.312 4.633 4.320 0.000 0.000 0.203 420 K C 2.136 178.698 176.600 -0.064 0.000 1.052 420 K CA 0.801 57.026 56.287 -0.104 0.000 0.948 420 K CB -0.616 31.848 32.500 -0.059 0.000 0.728 420 K HN 0.727 nan 8.250 nan 0.000 0.448 421 I N -0.516 120.008 120.570 -0.076 0.000 3.228 421 I HA 0.060 4.230 4.170 0.000 0.000 0.279 421 I C 0.566 176.667 176.117 -0.027 0.000 1.221 421 I CA -0.000 61.317 61.300 0.029 0.000 1.458 421 I CB 0.350 38.406 38.000 0.092 0.000 1.105 421 I HN 0.160 nan 8.210 nan 0.000 0.445 422 C N 0.871 120.029 119.300 -0.236 0.000 2.358 422 C HA 0.263 4.723 4.460 0.000 0.000 0.342 422 C C 0.436 175.333 174.990 -0.155 0.000 1.234 422 C CA -0.947 57.906 59.018 -0.274 0.000 1.969 422 C CB 0.837 28.260 27.740 -0.529 0.000 2.346 422 C HN 0.309 nan 8.230 nan 0.000 0.525 423 D N 2.416 122.764 120.400 -0.087 0.000 2.424 423 D HA 0.146 4.786 4.640 0.000 0.000 0.244 423 D C -1.445 174.828 176.300 -0.045 0.000 1.134 423 D CA -0.748 53.233 54.000 -0.031 0.000 0.881 423 D CB 0.961 41.772 40.800 0.018 0.000 1.191 423 D HN 0.302 nan 8.370 nan 0.000 0.445 424 P HA -0.004 nan 4.420 nan 0.000 0.221 424 P C 0.892 178.192 177.300 -0.001 0.000 1.145 424 P CA 0.751 63.840 63.100 -0.019 0.000 0.795 424 P CB 0.230 31.923 31.700 -0.011 0.000 0.775 425 G N -0.795 108.006 108.800 0.001 0.000 3.314 425 G HA2 0.088 4.049 3.960 0.000 0.000 0.238 425 G HA3 0.088 4.049 3.960 0.000 0.000 0.238 425 G C 0.174 175.076 174.900 0.003 0.000 1.184 425 G CA -0.274 44.827 45.100 0.003 0.000 0.806 425 G HN 0.208 nan 8.290 nan 0.000 0.536 426 L N 3.095 124.319 121.223 0.003 0.000 2.640 426 L HA 0.267 4.607 4.340 0.000 0.000 0.280 426 L C 0.802 177.684 176.870 0.019 0.000 1.229 426 L CA 0.264 55.111 54.840 0.013 0.000 0.919 426 L CB 0.158 42.221 42.059 0.006 0.000 1.168 426 L HN 0.131 nan 8.230 nan 0.000 0.496 427 T N 1.800 116.382 114.554 0.045 0.000 2.945 427 T HA 0.716 5.066 4.350 0.000 0.000 0.286 427 T C -0.164 174.532 174.700 -0.007 0.000 1.025 427 T CA -0.446 61.659 62.100 0.009 0.000 1.039 427 T CB 1.569 70.441 68.868 0.007 0.000 1.068 427 T HN 0.798 nan 8.240 nan 0.000 0.497 428 S N 0.901 116.513 115.700 -0.146 0.000 2.572 428 S HA 0.584 5.054 4.470 0.000 0.000 0.274 428 S C -1.645 172.766 174.600 -0.315 0.000 1.150 428 S CA -0.934 57.163 58.200 -0.172 0.000 0.944 428 S CB 0.576 63.827 63.200 0.085 0.000 1.071 428 S HN 0.641 nan 8.310 nan 0.000 0.479 429 F N 3.675 123.419 119.950 -0.344 0.000 2.404 429 F HA 0.559 5.087 4.527 0.000 0.000 0.354 429 F C 0.699 176.258 175.800 -0.401 0.000 1.122 429 F CA -0.339 57.399 58.000 -0.436 0.000 1.080 429 F CB 1.248 39.747 39.000 -0.835 0.000 1.131 429 F HN 0.751 nan 8.300 nan 0.000 0.471 430 E N 3.850 124.030 120.200 -0.034 0.000 2.401 430 E HA 0.315 4.666 4.350 0.000 0.000 0.280 430 E C -2.811 173.795 176.600 0.010 0.000 1.039 430 E CA -2.041 54.334 56.400 -0.041 0.000 0.814 430 E CB 1.878 31.598 29.700 0.033 0.000 1.275 430 E HN 0.127 nan 8.360 nan 0.000 0.448 431 P HA -0.170 nan 4.420 nan 0.000 0.217 431 P C 0.751 178.093 177.300 0.070 0.000 1.148 431 P CA 1.059 64.174 63.100 0.025 0.000 0.828 431 P CB 0.226 31.934 31.700 0.013 0.000 0.783 432 E N -0.984 119.292 120.200 0.127 0.000 2.427 432 E HA 0.033 4.383 4.350 0.000 0.000 0.196 432 E C 1.632 178.447 176.600 0.357 0.000 1.028 432 E CA 0.596 57.149 56.400 0.255 0.000 0.864 432 E CB -0.323 29.566 29.700 0.315 0.000 0.813 432 E HN 0.196 nan 8.360 nan 0.000 0.514 433 A N 0.372 123.274 122.820 0.137 0.000 2.275 433 A HA 0.159 4.479 4.320 0.000 0.000 0.212 433 A C 1.032 178.609 177.584 -0.012 0.000 1.201 433 A CA -0.206 51.776 52.037 -0.092 0.000 0.843 433 A CB -0.268 18.487 19.000 -0.407 0.000 0.873 433 A HN 0.289 nan 8.150 nan 0.000 0.492 434 L N -2.014 119.230 121.223 0.036 0.000 3.634 434 L HA -0.302 4.038 4.340 0.000 0.000 0.423 434 L C 1.209 178.080 176.870 0.001 0.000 1.253 434 L CA 0.324 55.179 54.840 0.024 0.000 0.885 434 L CB -2.312 39.770 42.059 0.040 0.000 1.789 434 L HN 0.932 nan 8.230 nan 0.000 0.904 435 G N -1.683 107.110 108.800 -0.012 0.000 2.179 435 G HA2 -0.266 3.695 3.960 0.000 0.000 0.260 435 G HA3 -0.266 3.695 3.960 0.000 0.000 0.260 435 G C 0.283 175.211 174.900 0.048 0.000 0.977 435 G CA 0.418 45.496 45.100 -0.037 0.000 0.641 435 G HN 0.514 nan 8.290 nan 0.000 0.533 436 N N -0.274 118.470 118.700 0.075 0.000 2.492 436 N HA 0.553 5.293 4.740 0.000 0.000 0.289 436 N C -0.528 175.048 175.510 0.110 0.000 1.133 436 N CA -0.564 52.540 53.050 0.090 0.000 0.961 436 N CB 1.904 40.379 38.487 -0.021 0.000 1.186 436 N HN 0.174 nan 8.380 nan 0.000 0.493 437 L N 2.048 123.252 121.223 -0.032 0.000 2.276 437 L HA 0.320 4.660 4.340 0.000 0.000 0.286 437 L C -0.398 176.301 176.870 -0.284 0.000 1.061 437 L CA -0.482 54.115 54.840 -0.403 0.000 0.807 437 L CB 0.769 42.478 42.059 -0.584 0.000 1.177 437 L HN 0.320 nan 8.230 nan 0.000 0.429 438 V N 1.461 121.178 119.914 -0.328 0.000 2.815 438 V HA 0.591 4.711 4.120 0.000 0.000 0.314 438 V C -0.238 175.744 176.094 -0.187 0.000 1.064 438 V CA -0.943 61.183 62.300 -0.290 0.000 0.952 438 V CB 1.681 33.163 31.823 -0.567 0.000 1.020 438 V HN 0.765 nan 8.190 nan 0.000 0.439 439 E N 2.811 122.954 120.200 -0.096 0.000 2.159 439 E HA 0.259 4.609 4.350 0.000 0.000 0.272 439 E C 1.340 177.932 176.600 -0.014 0.000 1.138 439 E CA 0.386 56.764 56.400 -0.038 0.000 0.915 439 E CB 1.022 30.724 29.700 0.003 0.000 1.028 439 E HN 1.000 nan 8.360 nan 0.000 0.423 440 G N 3.901 112.672 108.800 -0.048 0.000 2.485 440 G HA2 -0.268 3.692 3.960 0.000 0.000 0.221 440 G HA3 -0.268 3.692 3.960 0.000 0.000 0.221 440 G C 1.225 176.134 174.900 0.014 0.000 1.115 440 G CA 0.583 45.589 45.100 -0.157 0.000 0.751 440 G HN 0.354 nan 8.290 nan 0.000 0.567 441 M N 0.275 119.973 119.600 0.164 0.000 2.236 441 M HA 0.070 4.550 4.480 0.000 0.000 0.266 441 M C 1.967 178.472 176.300 0.342 0.000 1.070 441 M CA 1.112 56.601 55.300 0.314 0.000 1.137 441 M CB -0.821 31.897 32.600 0.196 0.000 1.378 441 M HN 0.261 nan 8.290 nan 0.000 0.426 442 D N -0.229 120.307 120.400 0.227 0.000 2.123 442 D HA -0.141 4.499 4.640 0.000 0.000 0.200 442 D C 1.862 178.297 176.300 0.225 0.000 0.976 442 D CA 0.840 54.961 54.000 0.201 0.000 0.831 442 D CB -0.002 40.886 40.800 0.146 0.000 0.974 442 D HN 0.217 nan 8.370 nan 0.000 0.469 443 F N -0.019 119.973 119.950 0.070 0.000 2.234 443 F HA -0.017 4.510 4.527 0.000 0.000 0.299 443 F C 1.883 177.863 175.800 0.300 0.000 1.087 443 F CA 1.469 59.524 58.000 0.093 0.000 1.340 443 F CB -0.031 38.972 39.000 0.006 0.000 1.031 443 F HN 0.134 nan 8.300 nan 0.000 0.500 444 H N -1.193 118.168 119.070 0.484 0.000 2.512 444 H HA -0.010 4.546 4.556 0.000 0.000 0.279 444 H C 2.105 177.681 175.328 0.415 0.000 0.999 444 H CA 0.162 56.537 56.048 0.544 0.000 1.283 444 H CB 0.092 30.227 29.762 0.622 0.000 1.421 444 H HN 0.106 nan 8.280 nan 0.000 0.554 445 K N 0.642 121.221 120.400 0.299 0.000 2.089 445 K HA -0.215 4.105 4.320 0.000 0.000 0.210 445 K C 1.721 178.287 176.600 -0.057 0.000 1.048 445 K CA 1.350 57.582 56.287 -0.091 0.000 0.926 445 K CB -0.242 32.186 32.500 -0.120 0.000 0.714 445 K HN 0.225 nan 8.250 nan 0.000 0.448 446 F N 0.423 120.223 119.950 -0.250 0.000 2.171 446 F HA -0.220 4.307 4.527 0.000 0.000 0.300 446 F C 1.717 177.239 175.800 -0.463 0.000 1.090 446 F CA 1.479 59.212 58.000 -0.445 0.000 1.293 446 F CB -0.230 38.334 39.000 -0.727 0.000 1.013 446 F HN 0.058 nan 8.300 nan 0.000 0.486 447 Y N -2.048 118.229 120.300 -0.038 0.000 2.395 447 Y HA -0.114 4.436 4.550 0.000 0.000 0.293 447 Y C 2.016 177.707 175.900 -0.349 0.000 1.123 447 Y CA 0.891 58.866 58.100 -0.209 0.000 1.227 447 Y CB -0.666 37.657 38.460 -0.228 0.000 1.012 447 Y HN -0.001 nan 8.280 nan 0.000 0.552 448 F N 0.290 120.167 119.950 -0.122 0.000 2.149 448 F HA -0.091 4.436 4.527 0.000 0.000 0.294 448 F C 2.130 177.798 175.800 -0.220 0.000 1.095 448 F CA 1.211 59.111 58.000 -0.168 0.000 1.276 448 F CB -0.430 38.427 39.000 -0.239 0.000 1.023 448 F HN -0.026 nan 8.300 nan 0.000 0.480 449 E N -0.114 120.006 120.200 -0.133 0.000 2.110 449 E HA -0.169 4.181 4.350 0.000 0.000 0.193 449 E C 0.985 177.424 176.600 -0.269 0.000 0.988 449 E CA 1.182 57.453 56.400 -0.215 0.000 0.804 449 E CB -0.128 29.395 29.700 -0.294 0.000 0.745 449 E HN 0.381 nan 8.360 nan 0.000 0.458 450 N N -0.802 117.670 118.700 -0.379 0.000 2.170 450 N HA 0.131 4.871 4.740 0.000 0.000 0.222 450 N C 0.435 175.796 175.510 -0.248 0.000 1.218 450 N CA 0.192 53.002 53.050 -0.399 0.000 0.889 450 N CB 1.521 39.553 38.487 -0.759 0.000 1.083 450 N HN 0.053 nan 8.380 nan 0.000 0.520 451 L N -0.834 120.278 121.223 -0.184 0.000 1.719 451 L HA 0.262 4.602 4.340 0.000 0.000 0.119 451 L C 1.324 178.124 176.870 -0.117 0.000 1.421 451 L CA 0.322 55.087 54.840 -0.126 0.000 1.093 451 L CB -0.366 41.640 42.059 -0.087 0.000 2.237 451 L HN -0.169 nan 8.230 nan 0.000 0.465 452 L N 0.271 121.395 121.223 -0.166 0.000 2.093 452 L HA -0.116 4.224 4.340 0.000 0.000 0.208 452 L C 2.467 179.295 176.870 -0.071 0.000 1.085 452 L CA 1.506 56.242 54.840 -0.174 0.000 0.755 452 L CB -0.728 41.102 42.059 -0.383 0.000 0.904 452 L HN 0.506 nan 8.230 nan 0.000 0.435 453 S N 0.639 116.321 115.700 -0.030 0.000 2.404 453 S HA -0.268 4.202 4.470 0.000 0.000 0.216 453 S C 2.236 176.832 174.600 -0.007 0.000 1.039 453 S CA 1.475 59.686 58.200 0.018 0.000 1.062 453 S CB -0.889 62.327 63.200 0.028 0.000 1.046 453 S HN 0.318 nan 8.310 nan 0.000 0.415 454 K N 1.484 121.868 120.400 -0.028 0.000 2.585 454 K HA 0.124 4.444 4.320 0.000 0.000 0.194 454 K C 0.679 177.266 176.600 -0.022 0.000 1.037 454 K CA 1.023 57.295 56.287 -0.026 0.000 0.964 454 K CB -1.581 30.896 32.500 -0.040 0.000 0.787 454 K HN 0.655 nan 8.250 nan 0.000 0.488 455 N N 0.693 119.378 118.700 -0.025 0.000 2.497 455 N HA 0.025 4.766 4.740 0.000 0.000 0.268 455 N C 0.597 176.106 175.510 -0.002 0.000 1.171 455 N CA 0.663 53.703 53.050 -0.017 0.000 0.948 455 N CB 1.158 39.628 38.487 -0.028 0.000 1.069 455 N HN 0.176 nan 8.380 nan 0.000 0.460 456 S N 0.126 115.828 115.700 0.004 0.000 2.666 456 S HA 0.149 4.619 4.470 0.000 0.000 0.239 456 S C 0.003 174.613 174.600 0.018 0.000 1.031 456 S CA -0.616 57.591 58.200 0.011 0.000 1.015 456 S CB 0.014 63.220 63.200 0.010 0.000 0.981 456 S HN 0.290 nan 8.310 nan 0.000 0.547 457 K N 3.718 124.130 120.400 0.020 0.000 2.401 457 K HA 0.391 4.711 4.320 0.000 0.000 0.278 457 K C -2.825 173.802 176.600 0.045 0.000 1.018 457 K CA -1.312 54.995 56.287 0.033 0.000 0.981 457 K CB -0.030 32.495 32.500 0.040 0.000 0.933 457 K HN 0.382 nan 8.250 nan 0.000 0.477 458 P HA 0.311 nan 4.420 nan 0.000 0.271 458 P C -0.370 176.985 177.300 0.092 0.000 1.218 458 P CA -0.291 62.845 63.100 0.061 0.000 0.780 458 P CB 0.297 32.025 31.700 0.047 0.000 0.901 459 I N -0.414 120.218 120.570 0.103 0.000 2.649 459 I HA 0.489 4.660 4.170 0.000 0.000 0.289 459 I C -1.738 174.477 176.117 0.163 0.000 1.222 459 I CA -0.893 60.489 61.300 0.136 0.000 1.046 459 I CB 2.230 40.296 38.000 0.110 0.000 1.272 459 I HN 0.215 nan 8.210 nan 0.000 0.425 460 H N 4.620 123.725 119.070 0.059 0.000 2.551 460 H HA 0.565 5.121 4.556 0.000 0.000 0.321 460 H C -1.054 174.307 175.328 0.055 0.000 1.028 460 H CA 0.058 56.133 56.048 0.044 0.000 1.215 460 H CB 1.588 31.368 29.762 0.030 0.000 1.414 460 H HN 0.726 nan 8.280 nan 0.000 0.480 461 T N 4.842 119.224 114.554 -0.286 0.000 2.799 461 T HA 0.333 4.683 4.350 0.000 0.000 0.286 461 T C -0.360 174.124 174.700 -0.359 0.000 0.973 461 T CA -0.412 61.562 62.100 -0.210 0.000 1.035 461 T CB 0.692 69.509 68.868 -0.085 0.000 0.932 461 T HN 0.633 nan 8.240 nan 0.000 0.469 462 T N 3.838 118.282 114.554 -0.184 0.000 2.824 462 T HA 0.543 4.894 4.350 0.000 0.000 0.282 462 T C -0.124 174.563 174.700 -0.022 0.000 0.993 462 T CA -0.501 61.525 62.100 -0.123 0.000 0.967 462 T CB 0.737 69.572 68.868 -0.054 0.000 0.960 462 T HN 0.416 nan 8.240 nan 0.000 0.441 463 I N 3.959 124.515 120.570 -0.023 0.000 2.330 463 I HA 0.380 4.550 4.170 0.000 0.000 0.289 463 I C -0.484 175.659 176.117 0.042 0.000 1.001 463 I CA -0.643 60.671 61.300 0.023 0.000 1.193 463 I CB 0.975 38.916 38.000 -0.098 0.000 1.345 463 I HN 0.332 nan 8.210 nan 0.000 0.461 464 L N 6.834 128.114 121.223 0.096 0.000 2.317 464 L HA 0.441 4.782 4.340 0.000 0.000 0.281 464 L C 0.112 177.039 176.870 0.094 0.000 1.024 464 L CA -0.802 54.083 54.840 0.074 0.000 0.810 464 L CB 1.086 43.185 42.059 0.067 0.000 1.240 464 L HN 0.651 nan 8.230 nan 0.000 0.427 465 N N 1.029 119.768 118.700 0.065 0.000 2.714 465 N HA -0.120 4.620 4.740 0.000 0.000 0.253 465 N C -2.308 173.266 175.510 0.107 0.000 1.024 465 N CA 0.212 53.304 53.050 0.070 0.000 0.726 465 N CB -1.353 37.175 38.487 0.069 0.000 0.908 465 N HN 0.443 nan 8.380 nan 0.000 0.542 466 P HA 0.096 nan 4.420 nan 0.000 0.272 466 P C -0.245 177.125 177.300 0.115 0.000 1.223 466 P CA 0.608 63.788 63.100 0.133 0.000 0.784 466 P CB 0.866 32.592 31.700 0.044 0.000 0.923 467 H N 0.839 119.940 119.070 0.050 0.000 2.782 467 H HA 0.404 4.960 4.556 0.000 0.000 0.347 467 H C -1.581 173.723 175.328 -0.040 0.000 1.038 467 H CA -0.596 55.434 56.048 -0.029 0.000 1.255 467 H CB 1.661 31.397 29.762 -0.045 0.000 1.623 467 H HN 0.016 nan 8.280 nan 0.000 0.525 468 V N 6.139 126.034 119.914 -0.032 0.000 2.495 468 V HA 0.242 4.362 4.120 0.000 0.000 0.298 468 V C -0.087 175.989 176.094 -0.030 0.000 1.031 468 V CA -0.768 61.547 62.300 0.025 0.000 0.871 468 V CB 1.602 33.392 31.823 -0.055 0.000 0.988 468 V HN 0.727 nan 8.190 nan 0.000 0.432 469 H N 3.247 122.430 119.070 0.189 0.000 2.541 469 H HA 0.405 4.961 4.556 0.000 0.000 0.316 469 H C -0.679 174.714 175.328 0.109 0.000 1.043 469 H CA -0.427 55.714 56.048 0.155 0.000 1.232 469 H CB 2.023 31.873 29.762 0.147 0.000 1.406 469 H HN 0.391 nan 8.280 nan 0.000 0.469 470 V N 6.297 126.316 119.914 0.176 0.000 2.408 470 V HA 0.091 4.212 4.120 0.000 0.000 0.267 470 V C 1.016 177.210 176.094 0.167 0.000 1.047 470 V CA -0.141 62.245 62.300 0.143 0.000 0.937 470 V CB 0.430 32.308 31.823 0.093 0.000 0.999 470 V HN 0.623 nan 8.190 nan 0.000 0.472 471 I N 5.000 125.679 120.570 0.183 0.000 3.207 471 I HA 0.609 4.780 4.170 0.000 0.000 0.343 471 I C 0.924 177.132 176.117 0.152 0.000 1.378 471 I CA -0.016 61.378 61.300 0.156 0.000 1.004 471 I CB 0.037 38.126 38.000 0.149 0.000 1.836 471 I HN 0.873 nan 8.210 nan 0.000 0.513 472 G N 1.088 109.974 108.800 0.142 0.000 2.655 472 G HA2 -0.165 3.795 3.960 0.000 0.000 0.680 472 G HA3 -0.165 3.795 3.960 0.000 0.000 0.680 472 G C 0.423 175.423 174.900 0.166 0.000 1.302 472 G CA -0.647 44.531 45.100 0.130 0.000 0.872 472 G HN 0.271 nan 8.290 nan 0.000 0.540 473 E N -0.188 120.090 120.200 0.129 0.000 2.160 473 E HA -0.113 4.237 4.350 0.000 0.000 0.195 473 E C 1.219 177.910 176.600 0.151 0.000 0.991 473 E CA 1.835 58.309 56.400 0.123 0.000 0.810 473 E CB 0.021 29.758 29.700 0.061 0.000 0.742 473 E HN 0.504 nan 8.360 nan 0.000 0.466 474 D N -1.369 119.122 120.400 0.152 0.000 2.469 474 D HA 0.247 4.887 4.640 0.000 0.000 0.215 474 D C -0.343 176.158 176.300 0.335 0.000 1.154 474 D CA 0.062 54.107 54.000 0.075 0.000 0.832 474 D CB 0.954 41.777 40.800 0.039 0.000 1.008 474 D HN -0.008 nan 8.370 nan 0.000 0.506 475 A N 0.308 123.404 122.820 0.459 0.000 2.449 475 A HA 0.880 5.200 4.320 0.000 0.000 0.302 475 A C -0.915 176.942 177.584 0.455 0.000 1.048 475 A CA -0.426 51.912 52.037 0.501 0.000 0.708 475 A CB 1.975 21.155 19.000 0.301 0.000 1.274 475 A HN 0.071 nan 8.150 nan 0.000 0.410 476 A N -0.243 122.833 122.820 0.426 0.000 2.568 476 A HA 0.840 5.161 4.320 0.000 0.000 0.291 476 A C -1.065 176.720 177.584 0.335 0.000 1.159 476 A CA -0.025 52.168 52.037 0.261 0.000 0.679 476 A CB 0.965 19.962 19.000 -0.004 0.000 1.285 476 A HN 2.461 nan 8.150 nan 0.000 0.428 477 C N 0.616 120.105 119.300 0.315 0.000 2.871 477 C HA 0.735 5.195 4.460 0.000 0.000 0.378 477 C C -1.495 173.715 174.990 0.368 0.000 1.052 477 C CA -0.353 58.878 59.018 0.356 0.000 1.250 477 C CB -0.244 27.667 27.740 0.285 0.000 1.689 477 C HN 1.002 nan 8.230 nan 0.000 0.506 478 I N 5.508 126.321 120.570 0.405 0.000 2.465 478 I HA 0.764 4.934 4.170 0.000 0.000 0.291 478 I C -0.042 176.305 176.117 0.382 0.000 1.014 478 I CA -0.097 61.433 61.300 0.383 0.000 1.093 478 I CB 1.727 39.965 38.000 0.397 0.000 1.267 478 I HN 0.965 nan 8.210 nan 0.000 0.431 479 A N 7.160 130.179 122.820 0.332 0.000 2.331 479 A HA 0.794 5.114 4.320 0.000 0.000 0.320 479 A C -1.551 176.206 177.584 0.287 0.000 1.138 479 A CA -0.327 51.838 52.037 0.213 0.000 0.790 479 A CB 0.858 19.937 19.000 0.131 0.000 1.206 479 A HN 0.762 nan 8.150 nan 0.000 0.470 480 Y N -0.336 120.024 120.300 0.100 0.000 2.609 480 Y HA 0.747 5.298 4.550 0.000 0.000 0.336 480 Y C -1.233 174.705 175.900 0.064 0.000 1.129 480 Y CA -1.437 56.712 58.100 0.081 0.000 1.040 480 Y CB 0.917 39.428 38.460 0.085 0.000 1.310 480 Y HN 0.484 nan 8.280 nan 0.000 0.460 481 I N 2.973 123.666 120.570 0.204 0.000 2.385 481 I HA 0.462 4.632 4.170 0.000 0.000 0.294 481 I C -0.279 175.974 176.117 0.226 0.000 0.988 481 I CA -0.711 60.662 61.300 0.121 0.000 1.265 481 I CB 1.621 39.670 38.000 0.082 0.000 1.388 481 I HN 0.651 nan 8.210 nan 0.000 0.480 482 R N 7.030 127.632 120.500 0.170 0.000 2.360 482 R HA 0.545 4.885 4.340 0.000 0.000 0.318 482 R C -1.490 174.874 176.300 0.106 0.000 0.950 482 R CA -0.549 55.663 56.100 0.188 0.000 0.837 482 R CB 0.881 31.321 30.300 0.233 0.000 1.165 482 R HN 0.613 nan 8.270 nan 0.000 0.458 483 L N 3.906 125.178 121.223 0.081 0.000 2.289 483 L HA 0.435 4.775 4.340 0.000 0.000 0.285 483 L C -0.386 176.522 176.870 0.063 0.000 1.049 483 L CA -0.514 54.366 54.840 0.066 0.000 0.804 483 L CB 2.071 44.160 42.059 0.050 0.000 1.195 483 L HN 0.688 nan 8.230 nan 0.000 0.428 484 T N 2.635 117.250 114.554 0.101 0.000 2.815 484 T HA 0.336 4.686 4.350 0.000 0.000 0.289 484 T C -0.376 174.440 174.700 0.193 0.000 1.000 484 T CA -0.629 61.553 62.100 0.138 0.000 0.958 484 T CB 1.422 70.386 68.868 0.160 0.000 0.944 484 T HN 0.465 nan 8.240 nan 0.000 0.442 485 Q N 2.517 122.402 119.800 0.143 0.000 2.261 485 Q HA 0.624 4.964 4.340 0.000 0.000 0.252 485 Q C -0.845 175.251 176.000 0.160 0.000 0.915 485 Q CA -0.691 55.159 55.803 0.078 0.000 0.915 485 Q CB 1.126 29.914 28.738 0.083 0.000 1.204 485 Q HN 0.821 nan 8.270 nan 0.000 0.421 486 Y N -0.833 119.488 120.300 0.036 0.000 2.725 486 Y HA 0.637 5.187 4.550 0.000 0.000 0.333 486 Y C -1.562 174.349 175.900 0.020 0.000 1.242 486 Y CA -1.506 56.610 58.100 0.026 0.000 1.059 486 Y CB 0.992 39.462 38.460 0.016 0.000 1.306 486 Y HN 0.306 nan 8.280 nan 0.000 0.454 487 I N 2.939 123.653 120.570 0.241 0.000 2.474 487 I HA 0.276 4.447 4.170 0.000 0.000 0.294 487 I C -0.735 175.531 176.117 0.248 0.000 1.005 487 I CA -0.552 60.824 61.300 0.128 0.000 1.113 487 I CB 1.481 39.527 38.000 0.077 0.000 1.289 487 I HN 0.857 nan 8.210 nan 0.000 0.436 488 D N 3.843 124.342 120.400 0.164 0.000 2.478 488 D HA 0.258 4.899 4.640 0.000 0.000 0.263 488 D C 1.206 177.566 176.300 0.101 0.000 1.153 488 D CA -0.490 53.624 54.000 0.191 0.000 1.038 488 D CB 0.821 41.722 40.800 0.168 0.000 1.120 488 D HN 0.574 nan 8.370 nan 0.000 0.564 489 G N -1.352 107.498 108.800 0.083 0.000 2.440 489 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 489 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 489 G C 1.587 176.509 174.900 0.038 0.000 1.154 489 G CA 1.809 46.940 45.100 0.050 0.000 0.767 489 G HN 0.725 nan 8.290 nan 0.000 0.552 490 Q N -0.267 119.556 119.800 0.038 0.000 2.500 490 Q HA 0.362 4.703 4.340 0.000 0.000 0.213 490 Q C 2.188 178.200 176.000 0.021 0.000 0.974 490 Q CA 1.672 57.490 55.803 0.025 0.000 0.918 490 Q CB -0.727 28.025 28.738 0.022 0.000 0.980 490 Q HN 1.744 nan 8.270 nan 0.000 0.505 491 G N -1.138 107.678 108.800 0.026 0.000 2.234 491 G HA2 -0.256 3.704 3.960 0.000 0.000 0.235 491 G HA3 -0.256 3.704 3.960 0.000 0.000 0.235 491 G C 0.629 175.536 174.900 0.011 0.000 0.997 491 G CA 0.451 45.563 45.100 0.020 0.000 0.623 491 G HN 1.200 nan 8.290 nan 0.000 0.514 492 R N 0.603 121.106 120.500 0.005 0.000 2.641 492 R HA 0.609 4.949 4.340 0.000 0.000 0.269 492 R C -2.334 173.937 176.300 -0.047 0.000 1.074 492 R CA -0.798 55.291 56.100 -0.018 0.000 1.133 492 R CB -0.109 30.180 30.300 -0.019 0.000 1.029 492 R HN 0.462 nan 8.270 nan 0.000 0.488 493 P HA 0.515 nan 4.420 nan 0.000 0.292 493 P C -0.908 176.245 177.300 -0.246 0.000 1.283 493 P CA -0.814 62.194 63.100 -0.154 0.000 0.835 493 P CB 1.225 32.865 31.700 -0.100 0.000 1.017 494 R N 0.506 120.704 120.500 -0.504 0.000 2.817 494 R HA 0.721 5.062 4.340 0.000 0.000 0.268 494 R C -0.581 175.351 176.300 -0.613 0.000 1.027 494 R CA -0.647 55.128 56.100 -0.542 0.000 0.928 494 R CB 2.060 32.020 30.300 -0.568 0.000 1.228 494 R HN 0.357 nan 8.270 nan 0.000 0.469 495 T N 0.514 114.898 114.554 -0.283 0.000 2.887 495 T HA 0.462 4.812 4.350 0.000 0.000 0.288 495 T C -0.822 173.926 174.700 0.081 0.000 1.021 495 T CA -0.751 61.296 62.100 -0.087 0.000 1.000 495 T CB 1.709 70.558 68.868 -0.031 0.000 1.034 495 T HN 0.628 nan 8.240 nan 0.000 0.467 496 S N 1.893 117.706 115.700 0.190 0.000 2.548 496 S HA 0.638 5.108 4.470 0.000 0.000 0.286 496 S C -1.244 173.420 174.600 0.106 0.000 1.098 496 S CA -0.866 57.435 58.200 0.168 0.000 0.930 496 S CB 2.144 65.472 63.200 0.213 0.000 1.070 496 S HN 0.740 nan 8.310 nan 0.000 0.480 497 Q N 1.432 121.275 119.800 0.071 0.000 2.312 497 Q HA 0.686 5.026 4.340 0.000 0.000 0.263 497 Q C -1.180 174.842 176.000 0.036 0.000 0.995 497 Q CA -0.583 55.251 55.803 0.051 0.000 0.853 497 Q CB 1.677 30.437 28.738 0.036 0.000 1.300 497 Q HN 0.977 nan 8.270 nan 0.000 0.448 498 S N 2.037 117.755 115.700 0.030 0.000 2.564 498 S HA 0.581 5.051 4.470 0.000 0.000 0.274 498 S C -1.315 173.266 174.600 -0.033 0.000 1.124 498 S CA -1.033 57.167 58.200 0.001 0.000 0.869 498 S CB 1.796 65.001 63.200 0.008 0.000 1.105 498 S HN 0.610 nan 8.310 nan 0.000 0.472 499 E N 0.957 121.111 120.200 -0.076 0.000 2.151 499 E HA 0.543 4.894 4.350 0.000 0.000 0.275 499 E C -0.871 175.603 176.600 -0.210 0.000 0.936 499 E CA -0.481 55.842 56.400 -0.129 0.000 0.777 499 E CB 1.388 31.025 29.700 -0.105 0.000 1.108 499 E HN 0.629 nan 8.360 nan 0.000 0.401 500 E N 1.645 121.625 120.200 -0.367 0.000 2.272 500 E HA 0.438 4.788 4.350 0.000 0.000 0.269 500 E C -0.940 175.426 176.600 -0.390 0.000 0.877 500 E CA -0.829 55.311 56.400 -0.433 0.000 0.755 500 E CB 2.308 31.645 29.700 -0.604 0.000 1.192 500 E HN 0.268 nan 8.360 nan 0.000 0.422 501 T N 2.621 117.090 114.554 -0.141 0.000 2.807 501 T HA 0.449 4.799 4.350 0.000 0.000 0.279 501 T C -0.425 174.372 174.700 0.162 0.000 0.993 501 T CA -0.653 61.463 62.100 0.027 0.000 0.970 501 T CB 0.881 69.771 68.868 0.037 0.000 0.950 501 T HN 0.203 nan 8.240 nan 0.000 0.441 502 R N 2.062 122.703 120.500 0.235 0.000 2.561 502 R HA 0.647 4.987 4.340 0.000 0.000 0.297 502 R C -1.263 175.058 176.300 0.036 0.000 0.969 502 R CA -0.772 55.399 56.100 0.119 0.000 0.879 502 R CB 2.205 32.576 30.300 0.119 0.000 1.178 502 R HN 0.350 nan 8.270 nan 0.000 0.445 503 V N 2.966 122.839 119.914 -0.068 0.000 2.427 503 V HA 0.419 4.540 4.120 0.000 0.000 0.286 503 V C -0.819 175.198 176.094 -0.128 0.000 1.034 503 V CA -0.643 61.679 62.300 0.037 0.000 0.893 503 V CB 1.231 33.141 31.823 0.145 0.000 0.982 503 V HN 0.658 nan 8.190 nan 0.000 0.452 504 W N 2.993 124.430 121.300 0.229 0.000 2.736 504 W HA 0.595 5.255 4.660 0.000 0.000 0.335 504 W C -0.166 176.647 176.519 0.489 0.000 1.059 504 W CA -0.424 57.109 57.345 0.314 0.000 1.226 504 W CB 1.131 30.713 29.460 0.204 0.000 1.416 504 W HN 0.565 nan 8.180 nan 0.000 0.505 505 H N 2.639 122.082 119.070 0.621 0.000 2.744 505 H HA 0.403 4.959 4.556 0.000 0.000 0.339 505 H C -0.813 174.656 175.328 0.234 0.000 1.004 505 H CA -1.084 55.193 56.048 0.381 0.000 1.257 505 H CB 1.399 31.276 29.762 0.192 0.000 1.552 505 H HN 0.525 nan 8.280 nan 0.000 0.522 506 R N 3.293 123.562 120.500 -0.384 0.000 2.216 506 R HA 0.444 4.784 4.340 0.000 0.000 0.332 506 R C -0.845 175.010 176.300 -0.742 0.000 1.056 506 R CA -0.262 55.352 56.100 -0.810 0.000 0.901 506 R CB 0.309 29.757 30.300 -1.421 0.000 1.039 506 R HN 0.736 nan 8.270 nan 0.000 0.456 507 R N 3.447 123.620 120.500 -0.545 0.000 2.480 507 R HA 0.216 4.556 4.340 0.000 0.000 0.306 507 R C -0.421 175.730 176.300 -0.248 0.000 0.958 507 R CA -0.216 55.645 56.100 -0.398 0.000 0.861 507 R CB 0.453 30.568 30.300 -0.309 0.000 1.171 507 R HN 0.918 nan 8.270 nan 0.000 0.445 508 D N 1.774 122.056 120.400 -0.196 0.000 2.697 508 D HA -0.202 4.438 4.640 0.000 0.000 0.238 508 D C 1.104 177.308 176.300 -0.161 0.000 1.152 508 D CA 2.297 56.211 54.000 -0.143 0.000 0.666 508 D CB -1.039 39.701 40.800 -0.099 0.000 1.037 508 D HN 1.847 nan 8.370 nan 0.000 0.423 509 G N -0.577 108.091 108.800 -0.220 0.000 2.189 509 G HA2 -0.389 3.571 3.960 0.000 0.000 0.267 509 G HA3 -0.389 3.571 3.960 0.000 0.000 0.267 509 G C 0.271 175.026 174.900 -0.241 0.000 0.975 509 G CA 1.165 46.131 45.100 -0.222 0.000 0.644 509 G HN 0.977 nan 8.290 nan 0.000 0.537 510 K N -0.959 119.298 120.400 -0.238 0.000 2.292 510 K HA 0.610 4.930 4.320 0.000 0.000 0.257 510 K C -0.336 176.166 176.600 -0.164 0.000 0.940 510 K CA -1.181 55.017 56.287 -0.149 0.000 0.811 510 K CB 0.908 33.375 32.500 -0.055 0.000 1.120 510 K HN 0.496 nan 8.250 nan 0.000 0.428 511 W N 2.366 123.669 121.300 0.006 0.000 2.303 511 W HA 0.477 5.137 4.660 0.000 0.000 0.318 511 W C 0.048 176.734 176.519 0.279 0.000 1.362 511 W CA -0.638 56.767 57.345 0.100 0.000 1.234 511 W CB 0.536 29.963 29.460 -0.054 0.000 1.248 511 W HN 0.424 nan 8.180 nan 0.000 0.546 512 L N 3.417 124.998 121.223 0.597 0.000 2.386 512 L HA 0.326 4.666 4.340 0.000 0.000 0.271 512 L C 0.022 177.065 176.870 0.287 0.000 0.993 512 L CA -1.021 54.062 54.840 0.405 0.000 0.819 512 L CB 1.715 43.872 42.059 0.163 0.000 1.294 512 L HN 0.429 nan 8.230 nan 0.000 0.414 513 N N 1.113 119.707 118.700 -0.176 0.000 2.411 513 N HA 0.184 4.924 4.740 0.000 0.000 0.259 513 N C 0.682 176.053 175.510 -0.232 0.000 1.103 513 N CA -0.363 52.300 53.050 -0.646 0.000 0.954 513 N CB 1.473 39.435 38.487 -0.875 0.000 1.085 513 N HN 0.569 nan 8.380 nan 0.000 0.485 514 V N 0.866 120.705 119.914 -0.125 0.000 3.263 514 V HA 0.262 4.382 4.120 0.000 0.000 0.248 514 V C 0.238 176.370 176.094 0.063 0.000 1.145 514 V CA 0.585 62.887 62.300 0.003 0.000 1.107 514 V CB -0.454 31.405 31.823 0.060 0.000 0.797 514 V HN 0.692 nan 8.190 nan 0.000 0.467 515 H N -0.751 118.275 119.070 -0.073 0.000 2.961 515 H HA 0.678 5.234 4.556 0.000 0.000 0.371 515 H C -2.079 173.301 175.328 0.087 0.000 1.190 515 H CA -1.150 54.893 56.048 -0.008 0.000 1.138 515 H CB 2.220 31.976 29.762 -0.010 0.000 1.816 515 H HN 0.215 nan 8.280 nan 0.000 0.551 516 Y N 3.272 123.119 120.300 -0.755 0.000 2.401 516 Y HA 0.367 4.918 4.550 0.000 0.000 0.330 516 Y C -1.824 173.800 175.900 -0.460 0.000 1.071 516 Y CA -0.700 57.147 58.100 -0.422 0.000 1.049 516 Y CB 1.089 39.468 38.460 -0.135 0.000 1.239 516 Y HN 0.871 nan 8.280 nan 0.000 0.437 517 H N 5.524 124.206 119.070 -0.648 0.000 2.658 517 H HA 0.637 5.193 4.556 0.000 0.000 0.337 517 H C -1.498 173.472 175.328 -0.595 0.000 1.009 517 H CA -0.618 55.148 56.048 -0.469 0.000 1.231 517 H CB 1.134 30.838 29.762 -0.098 0.000 1.508 517 H HN 0.886 nan 8.280 nan 0.000 0.517 518 C N 4.972 124.086 119.300 -0.311 0.000 2.441 518 C HA 0.730 5.190 4.460 0.000 0.000 0.318 518 C C -0.800 174.162 174.990 -0.046 0.000 1.222 518 C CA -0.227 58.629 59.018 -0.269 0.000 1.474 518 C CB 0.172 27.669 27.740 -0.404 0.000 2.125 518 C HN 0.859 nan 8.230 nan 0.000 0.479 519 S N 4.264 119.931 115.700 -0.055 0.000 2.542 519 S HA 1.016 5.486 4.470 0.000 0.000 0.293 519 S C -0.338 174.240 174.600 -0.037 0.000 1.089 519 S CA 0.120 58.299 58.200 -0.035 0.000 0.961 519 S CB 1.690 64.858 63.200 -0.053 0.000 1.062 519 S HN 2.150 nan 8.310 nan 0.000 0.483 520 G N 0.000 108.787 108.800 -0.022 0.000 5.446 520 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 520 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 520 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 520 G HN 0.000 nan 8.290 nan 0.000 0.925