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_A DATA FIRST_RESID 385 DATA SEQUENCE SMTEDEDLKV RKQEIIKITE QLIEAINNGD FEAYTKICDP GLTSFEPEAL DATA SEQUENCE GNLVEGMDFH KFYFENLLSK NSKPIHTTIL NPHVHVIGED AACIAYIRLT DATA SEQUENCE QYIDGQGRPR TSQSEETRVW HRRDGKWLNV HYHCSGA 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 0.000 174.602 174.600 0.003 0.000 1.055 385 S CA 0.000 58.202 58.200 0.003 0.000 1.107 385 S CB 0.000 63.203 63.200 0.005 0.000 0.593 386 M N 1.890 121.492 119.600 0.004 0.000 2.250 386 M HA 0.322 4.802 4.480 0.001 0.000 0.325 386 M C 0.186 176.489 176.300 0.004 0.000 1.084 386 M CA 0.373 55.675 55.300 0.003 0.000 1.161 386 M CB 0.381 32.984 32.600 0.004 0.000 1.481 386 M HN 0.702 nan 8.290 nan 0.000 0.449 387 T N 2.932 117.488 114.554 0.003 0.000 2.870 387 T HA -0.011 4.339 4.350 0.001 0.000 0.300 387 T C 1.215 175.918 174.700 0.005 0.000 0.989 387 T CA -0.168 61.934 62.100 0.004 0.000 1.139 387 T CB 0.812 69.681 68.868 0.002 0.000 0.920 387 T HN 0.790 nan 8.240 nan 0.000 0.537 388 E N 2.474 122.679 120.200 0.008 0.000 2.208 388 E HA -0.205 4.145 4.350 0.001 0.000 0.202 388 E C 1.863 178.468 176.600 0.009 0.000 1.014 388 E CA 1.438 57.845 56.400 0.011 0.000 0.819 388 E CB -0.200 29.508 29.700 0.013 0.000 0.735 388 E HN 0.686 nan 8.360 nan 0.000 0.469 389 D N -0.281 120.122 120.400 0.005 0.000 2.123 389 D HA -0.102 4.538 4.640 0.001 0.000 0.200 389 D C 2.026 178.323 176.300 -0.005 0.000 0.976 389 D CA 1.060 55.060 54.000 -0.000 0.000 0.831 389 D CB -0.046 40.753 40.800 -0.002 0.000 0.974 389 D HN 0.457 nan 8.370 nan 0.000 0.469 390 E N 0.283 120.480 120.200 -0.004 0.000 2.106 390 E HA -0.159 4.192 4.350 0.001 0.000 0.192 390 E C 1.606 178.203 176.600 -0.005 0.000 0.984 390 E CA 0.728 57.124 56.400 -0.007 0.000 0.806 390 E CB 0.020 29.717 29.700 -0.005 0.000 0.750 390 E HN 0.274 nan 8.360 nan 0.000 0.458 391 D N 0.471 120.873 120.400 0.002 0.000 2.104 391 D HA -0.200 4.441 4.640 0.001 0.000 0.194 391 D C 1.914 178.218 176.300 0.008 0.000 0.994 391 D CA 0.811 54.816 54.000 0.008 0.000 0.830 391 D CB 0.042 40.851 40.800 0.015 0.000 0.959 391 D HN 0.018 nan 8.370 nan 0.000 0.452 392 L N 0.829 122.054 121.223 0.005 0.000 2.046 392 L HA -0.092 4.248 4.340 0.001 0.000 0.208 392 L C 2.034 178.892 176.870 -0.021 0.000 1.077 392 L CA 1.753 56.593 54.840 0.000 0.000 0.747 392 L CB -0.476 41.584 42.059 0.000 0.000 0.896 392 L HN -0.053 nan 8.230 nan 0.000 0.432 393 K N -1.208 119.176 120.400 -0.027 0.000 2.044 393 K HA -0.197 4.124 4.320 0.001 0.000 0.210 393 K C 1.968 178.541 176.600 -0.044 0.000 1.049 393 K CA 1.888 58.151 56.287 -0.041 0.000 0.927 393 K CB -0.452 32.027 32.500 -0.034 0.000 0.713 393 K HN 0.237 nan 8.250 nan 0.000 0.443 394 V N 1.189 121.086 119.914 -0.028 0.000 2.252 394 V HA -0.317 3.804 4.120 0.001 0.000 0.249 394 V C 2.285 178.360 176.094 -0.032 0.000 1.056 394 V CA 1.898 64.183 62.300 -0.025 0.000 1.022 394 V CB -0.444 31.376 31.823 -0.005 0.000 0.641 394 V HN 0.320 nan 8.190 nan 0.000 0.445 395 R N -0.215 120.275 120.500 -0.016 0.000 2.083 395 R HA -0.172 4.168 4.340 0.001 0.000 0.237 395 R C 2.427 178.669 176.300 -0.098 0.000 1.137 395 R CA 1.663 57.754 56.100 -0.016 0.000 0.951 395 R CB -0.383 29.934 30.300 0.028 0.000 0.851 395 R HN 0.489 nan 8.270 nan 0.000 0.434 396 K N 0.155 120.499 120.400 -0.093 0.000 2.063 396 K HA -0.249 4.072 4.320 0.001 0.000 0.208 396 K C 2.224 178.727 176.600 -0.161 0.000 1.048 396 K CA 1.554 57.763 56.287 -0.131 0.000 0.928 396 K CB -0.106 32.325 32.500 -0.115 0.000 0.713 396 K HN 0.011 nan 8.250 nan 0.000 0.442 397 Q N 1.395 121.118 119.800 -0.128 0.000 2.124 397 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 397 Q C 1.699 177.595 176.000 -0.173 0.000 0.977 397 Q CA 1.588 57.312 55.803 -0.131 0.000 0.850 397 Q CB -0.044 28.640 28.738 -0.090 0.000 0.901 397 Q HN 0.294 nan 8.270 nan 0.000 0.429 398 E N -0.795 119.298 120.200 -0.178 0.000 2.085 398 E HA -0.184 4.167 4.350 0.001 0.000 0.194 398 E C 1.505 177.833 176.600 -0.454 0.000 0.994 398 E CA 1.346 57.609 56.400 -0.228 0.000 0.801 398 E CB -0.038 29.581 29.700 -0.134 0.000 0.743 398 E HN 0.365 nan 8.360 nan 0.000 0.453 399 I N 0.795 121.034 120.570 -0.552 0.000 2.439 399 I HA -0.192 3.978 4.170 0.001 0.000 0.251 399 I C 2.267 178.069 176.117 -0.524 0.000 1.139 399 I CA 0.954 61.795 61.300 -0.765 0.000 1.438 399 I CB -0.770 36.845 38.000 -0.642 0.000 1.085 399 I HN 0.249 nan 8.210 nan 0.000 0.427 400 I N 0.531 120.903 120.570 -0.330 0.000 2.202 400 I HA -0.311 3.859 4.170 0.001 0.000 0.242 400 I C 2.814 178.786 176.117 -0.242 0.000 1.091 400 I CA 1.134 62.287 61.300 -0.245 0.000 1.368 400 I CB -0.406 37.487 38.000 -0.178 0.000 1.058 400 I HN 0.090 nan 8.210 nan 0.000 0.410 401 K N 0.846 121.108 120.400 -0.231 0.000 2.032 401 K HA -0.220 4.101 4.320 0.001 0.000 0.209 401 K C 1.990 178.467 176.600 -0.205 0.000 1.048 401 K CA 1.694 57.872 56.287 -0.182 0.000 0.927 401 K CB -0.741 31.670 32.500 -0.148 0.000 0.712 401 K HN 0.346 nan 8.250 nan 0.000 0.441 402 I N 0.739 121.109 120.570 -0.332 0.000 2.353 402 I HA -0.128 4.043 4.170 0.001 0.000 0.248 402 I C 2.155 178.120 176.117 -0.253 0.000 1.119 402 I CA 1.958 63.039 61.300 -0.366 0.000 1.417 402 I CB -0.550 37.055 38.000 -0.658 0.000 1.078 402 I HN 0.348 nan 8.210 nan 0.000 0.421 403 T N 0.303 114.702 114.554 -0.258 0.000 2.746 403 T HA -0.187 4.164 4.350 0.001 0.000 0.267 403 T C 1.753 176.440 174.700 -0.021 0.000 1.039 403 T CA 1.787 63.917 62.100 0.051 0.000 1.142 403 T CB -0.305 68.559 68.868 -0.007 0.000 0.866 403 T HN 0.455 nan 8.240 nan 0.000 0.444 404 E N 0.963 121.097 120.200 -0.110 0.000 2.110 404 E HA -0.167 4.183 4.350 0.001 0.000 0.193 404 E C 2.508 179.095 176.600 -0.022 0.000 0.988 404 E CA 0.983 57.332 56.400 -0.084 0.000 0.804 404 E CB -0.124 29.515 29.700 -0.102 0.000 0.745 404 E HN 0.570 nan 8.360 nan 0.000 0.458 405 Q N 0.166 119.957 119.800 -0.014 0.000 2.119 405 Q HA -0.157 4.183 4.340 0.001 0.000 0.201 405 Q C 2.276 178.327 176.000 0.085 0.000 0.972 405 Q CA 0.709 56.527 55.803 0.024 0.000 0.847 405 Q CB -0.086 28.658 28.738 0.009 0.000 0.903 405 Q HN 0.181 nan 8.270 nan 0.000 0.433 406 L N 0.999 122.300 121.223 0.130 0.000 2.012 406 L HA -0.183 4.158 4.340 0.001 0.000 0.210 406 L C 1.924 178.908 176.870 0.191 0.000 1.073 406 L CA 1.686 56.654 54.840 0.212 0.000 0.748 406 L CB -0.501 41.737 42.059 0.299 0.000 0.891 406 L HN 0.215 nan 8.230 nan 0.000 0.431 407 I N -0.704 119.941 120.570 0.124 0.000 2.286 407 I HA -0.275 3.895 4.170 0.001 0.000 0.248 407 I C 2.390 178.545 176.117 0.064 0.000 1.115 407 I CA 1.277 62.629 61.300 0.086 0.000 1.392 407 I CB -0.390 37.640 38.000 0.050 0.000 1.065 407 I HN 0.370 nan 8.210 nan 0.000 0.418 408 E N 1.020 121.254 120.200 0.058 0.000 2.077 408 E HA -0.216 4.134 4.350 0.001 0.000 0.193 408 E C 2.371 179.022 176.600 0.085 0.000 0.989 408 E CA 1.314 57.745 56.400 0.051 0.000 0.800 408 E CB -0.160 29.564 29.700 0.040 0.000 0.746 408 E HN 0.518 nan 8.360 nan 0.000 0.452 409 A N 1.115 124.017 122.820 0.137 0.000 1.933 409 A HA -0.170 4.150 4.320 0.001 0.000 0.218 409 A C 2.148 179.884 177.584 0.253 0.000 1.175 409 A CA 1.043 53.204 52.037 0.207 0.000 0.628 409 A CB -0.530 18.625 19.000 0.259 0.000 0.814 409 A HN 0.132 nan 8.150 nan 0.000 0.444 410 I N 0.095 120.785 120.570 0.200 0.000 2.179 410 I HA -0.262 3.908 4.170 0.001 0.000 0.242 410 I C 2.081 178.129 176.117 -0.115 0.000 1.088 410 I CA 1.304 62.622 61.300 0.031 0.000 1.357 410 I CB -0.472 37.514 38.000 -0.024 0.000 1.051 410 I HN 0.284 nan 8.210 nan 0.000 0.409 411 N N 1.085 119.759 118.700 -0.044 0.000 2.166 411 N HA -0.153 4.587 4.740 0.001 0.000 0.186 411 N C 1.416 176.900 175.510 -0.043 0.000 1.019 411 N CA 1.191 54.206 53.050 -0.058 0.000 0.856 411 N CB -0.596 37.878 38.487 -0.022 0.000 0.993 411 N HN 0.359 nan 8.380 nan 0.000 0.426 412 N N 0.111 118.816 118.700 0.009 0.000 2.494 412 N HA 0.028 4.769 4.740 0.001 0.000 0.182 412 N C 0.798 176.336 175.510 0.045 0.000 1.076 412 N CA 0.809 53.878 53.050 0.032 0.000 0.908 412 N CB 0.027 38.552 38.487 0.063 0.000 0.967 412 N HN 0.325 nan 8.380 nan 0.000 0.449 413 G N 1.400 110.219 108.800 0.032 0.000 2.198 413 G HA2 -0.251 3.710 3.960 0.001 0.000 0.257 413 G HA3 -0.251 3.710 3.960 0.001 0.000 0.257 413 G C -0.488 174.653 174.900 0.402 0.000 1.042 413 G CA 0.146 45.298 45.100 0.086 0.000 0.791 413 G HN 0.343 nan 8.290 nan 0.000 0.502 414 D N -0.541 120.110 120.400 0.417 0.000 2.468 414 D HA 0.388 5.028 4.640 0.001 0.000 0.218 414 D C 1.055 177.570 176.300 0.357 0.000 1.155 414 D CA -0.963 53.236 54.000 0.330 0.000 0.924 414 D CB -0.139 40.787 40.800 0.211 0.000 1.029 414 D HN 0.031 nan 8.370 nan 0.000 0.515 415 F N 2.956 122.938 119.950 0.053 0.000 2.259 415 F HA -0.031 4.497 4.527 0.001 0.000 0.298 415 F C 1.668 177.419 175.800 -0.082 0.000 1.088 415 F CA 0.990 58.802 58.000 -0.313 0.000 1.358 415 F CB 0.356 39.147 39.000 -0.348 0.000 1.040 415 F HN 0.298 nan 8.300 nan 0.000 0.505 416 E N 0.268 120.457 120.200 -0.019 0.000 2.072 416 E HA -0.067 4.284 4.350 0.001 0.000 0.190 416 E C 2.376 178.927 176.600 -0.081 0.000 0.982 416 E CA 1.266 57.613 56.400 -0.088 0.000 0.803 416 E CB -0.708 28.995 29.700 0.006 0.000 0.755 416 E HN 0.364 nan 8.360 nan 0.000 0.453 417 A N 0.116 122.943 122.820 0.010 0.000 1.902 417 A HA -0.218 4.102 4.320 0.001 0.000 0.217 417 A C 2.137 179.740 177.584 0.030 0.000 1.181 417 A CA 1.511 53.571 52.037 0.039 0.000 0.623 417 A CB -0.918 18.141 19.000 0.099 0.000 0.818 417 A HN 0.382 nan 8.150 nan 0.000 0.443 418 Y N 1.893 122.129 120.300 -0.106 0.000 2.097 418 Y HA -0.265 4.285 4.550 0.001 0.000 0.282 418 Y C 2.963 178.724 175.900 -0.231 0.000 1.152 418 Y CA 2.671 60.689 58.100 -0.137 0.000 1.136 418 Y CB -0.800 37.518 38.460 -0.238 0.000 0.975 418 Y HN 0.460 nan 8.280 nan 0.000 0.498 419 T N -2.867 111.423 114.554 -0.441 0.000 2.915 419 T HA -0.134 4.216 4.350 0.001 0.000 0.269 419 T C 1.921 176.458 174.700 -0.272 0.000 1.071 419 T CA 1.491 63.311 62.100 -0.466 0.000 1.132 419 T CB -0.488 68.045 68.868 -0.558 0.000 0.878 419 T HN 0.134 nan 8.240 nan 0.000 0.479 420 K N 0.730 121.018 120.400 -0.187 0.000 2.148 420 K HA 0.280 4.600 4.320 0.001 0.000 0.204 420 K C 2.200 178.765 176.600 -0.059 0.000 1.050 420 K CA 0.990 57.218 56.287 -0.098 0.000 0.942 420 K CB -0.642 31.825 32.500 -0.055 0.000 0.724 420 K HN 0.684 nan 8.250 nan 0.000 0.446 421 I N -0.495 120.033 120.570 -0.070 0.000 3.228 421 I HA 0.040 4.210 4.170 0.001 0.000 0.279 421 I C 0.614 176.736 176.117 0.007 0.000 1.221 421 I CA 0.010 61.333 61.300 0.038 0.000 1.458 421 I CB 0.284 38.340 38.000 0.094 0.000 1.105 421 I HN 0.142 nan 8.210 nan 0.000 0.445 422 C N 1.498 120.675 119.300 -0.204 0.000 2.350 422 C HA 0.221 4.682 4.460 0.001 0.000 0.348 422 C C 0.551 175.463 174.990 -0.129 0.000 1.260 422 C CA -1.045 57.830 59.018 -0.239 0.000 1.966 422 C CB 0.745 28.197 27.740 -0.480 0.000 2.380 422 C HN 0.308 nan 8.230 nan 0.000 0.535 423 D N 2.880 123.243 120.400 -0.062 0.000 2.455 423 D HA 0.049 4.690 4.640 0.001 0.000 0.241 423 D C -1.451 174.825 176.300 -0.040 0.000 1.138 423 D CA -0.750 53.239 54.000 -0.019 0.000 0.877 423 D CB 1.315 42.135 40.800 0.033 0.000 1.187 423 D HN 0.281 nan 8.370 nan 0.000 0.451 424 P HA -0.015 nan 4.420 nan 0.000 0.221 424 P C 0.898 178.194 177.300 -0.006 0.000 1.145 424 P CA 0.757 63.843 63.100 -0.023 0.000 0.795 424 P CB 0.196 31.886 31.700 -0.016 0.000 0.775 425 G N -0.787 108.013 108.800 -0.000 0.000 3.314 425 G HA2 0.108 4.069 3.960 0.001 0.000 0.238 425 G HA3 0.108 4.069 3.960 0.001 0.000 0.238 425 G C 0.126 175.026 174.900 0.000 0.000 1.184 425 G CA -0.284 44.816 45.100 0.001 0.000 0.806 425 G HN 0.210 nan 8.290 nan 0.000 0.536 426 L N 3.003 124.226 121.223 -0.001 0.000 2.601 426 L HA 0.294 4.634 4.340 0.001 0.000 0.277 426 L C 0.683 177.559 176.870 0.011 0.000 1.219 426 L CA 0.343 55.187 54.840 0.008 0.000 0.915 426 L CB 0.290 42.345 42.059 -0.005 0.000 1.160 426 L HN 0.119 nan 8.230 nan 0.000 0.494 427 T N 1.764 116.342 114.554 0.040 0.000 2.925 427 T HA 0.681 5.031 4.350 0.001 0.000 0.285 427 T C -0.200 174.519 174.700 0.031 0.000 1.021 427 T CA -0.628 61.478 62.100 0.010 0.000 1.042 427 T CB 1.585 70.447 68.868 -0.012 0.000 1.037 427 T HN 0.725 nan 8.240 nan 0.000 0.481 428 S N 1.013 116.653 115.700 -0.101 0.000 2.575 428 S HA 0.614 5.084 4.470 0.001 0.000 0.278 428 S C -1.559 172.881 174.600 -0.266 0.000 1.139 428 S CA -0.921 57.216 58.200 -0.104 0.000 0.954 428 S CB 0.531 63.822 63.200 0.150 0.000 1.054 428 S HN 0.624 nan 8.310 nan 0.000 0.483 429 F N 3.647 123.422 119.950 -0.292 0.000 2.415 429 F HA 0.544 5.071 4.527 0.000 0.000 0.348 429 F C 0.703 176.282 175.800 -0.369 0.000 1.119 429 F CA -0.363 57.392 58.000 -0.409 0.000 1.069 429 F CB 1.256 39.748 39.000 -0.847 0.000 1.124 429 F HN 0.725 nan 8.300 nan 0.000 0.472 430 E N 3.733 123.950 120.200 0.027 0.000 2.388 430 E HA 0.310 4.660 4.350 0.001 0.000 0.280 430 E C -2.813 173.825 176.600 0.063 0.000 1.019 430 E CA -2.061 54.352 56.400 0.022 0.000 0.806 430 E CB 1.854 31.633 29.700 0.132 0.000 1.246 430 E HN 0.126 nan 8.360 nan 0.000 0.443 431 P HA -0.224 nan 4.420 nan 0.000 0.217 431 P C 0.788 178.145 177.300 0.095 0.000 1.151 431 P CA 1.254 64.382 63.100 0.047 0.000 0.849 431 P CB 0.213 31.929 31.700 0.027 0.000 0.787 432 E N -1.149 119.146 120.200 0.158 0.000 2.347 432 E HA 0.001 4.351 4.350 0.001 0.000 0.196 432 E C 1.732 178.566 176.600 0.389 0.000 1.008 432 E CA 0.761 57.322 56.400 0.268 0.000 0.852 432 E CB -0.445 29.430 29.700 0.293 0.000 0.783 432 E HN 0.207 nan 8.360 nan 0.000 0.505 433 A N 0.374 123.331 122.820 0.228 0.000 2.251 433 A HA 0.130 4.450 4.320 0.001 0.000 0.209 433 A C 1.072 178.660 177.584 0.008 0.000 1.187 433 A CA -0.153 51.868 52.037 -0.027 0.000 0.823 433 A CB -0.323 18.517 19.000 -0.266 0.000 0.846 433 A HN 0.298 nan 8.150 nan 0.000 0.486 434 L N -2.147 119.109 121.223 0.055 0.000 3.634 434 L HA -0.304 4.036 4.340 0.001 0.000 0.423 434 L C 1.205 178.080 176.870 0.007 0.000 1.253 434 L CA 0.331 55.191 54.840 0.033 0.000 0.885 434 L CB -2.284 39.801 42.059 0.043 0.000 1.789 434 L HN 0.922 nan 8.230 nan 0.000 0.904 435 G N -1.753 107.046 108.800 -0.002 0.000 2.176 435 G HA2 -0.257 3.704 3.960 0.001 0.000 0.253 435 G HA3 -0.257 3.704 3.960 0.001 0.000 0.253 435 G C 0.263 175.189 174.900 0.044 0.000 0.979 435 G CA 0.354 45.435 45.100 -0.033 0.000 0.641 435 G HN 0.515 nan 8.290 nan 0.000 0.530 436 N N -0.204 118.541 118.700 0.075 0.000 2.492 436 N HA 0.550 5.291 4.740 0.001 0.000 0.289 436 N C -0.513 175.072 175.510 0.125 0.000 1.133 436 N CA -0.549 52.556 53.050 0.092 0.000 0.961 436 N CB 2.070 40.537 38.487 -0.033 0.000 1.186 436 N HN 0.201 nan 8.380 nan 0.000 0.493 437 L N 1.961 123.185 121.223 0.002 0.000 2.276 437 L HA 0.310 4.651 4.340 0.001 0.000 0.286 437 L C -0.372 176.337 176.870 -0.268 0.000 1.061 437 L CA -0.485 54.144 54.840 -0.350 0.000 0.807 437 L CB 0.826 42.565 42.059 -0.535 0.000 1.177 437 L HN 0.337 nan 8.230 nan 0.000 0.429 438 V N 1.639 121.368 119.914 -0.309 0.000 2.815 438 V HA 0.615 4.736 4.120 0.001 0.000 0.314 438 V C -0.322 175.663 176.094 -0.182 0.000 1.064 438 V CA -0.881 61.243 62.300 -0.293 0.000 0.952 438 V CB 1.784 33.263 31.823 -0.573 0.000 1.020 438 V HN 0.674 nan 8.190 nan 0.000 0.439 439 E N 2.955 123.092 120.200 -0.106 0.000 2.081 439 E HA 0.183 4.534 4.350 0.001 0.000 0.270 439 E C 1.330 177.913 176.600 -0.028 0.000 1.180 439 E CA 0.605 56.975 56.400 -0.049 0.000 0.926 439 E CB 0.975 30.667 29.700 -0.014 0.000 1.035 439 E HN 1.015 nan 8.360 nan 0.000 0.418 440 G N 3.421 112.180 108.800 -0.069 0.000 2.462 440 G HA2 -0.263 3.697 3.960 0.001 0.000 0.220 440 G HA3 -0.263 3.697 3.960 0.001 0.000 0.220 440 G C 1.242 176.090 174.900 -0.086 0.000 1.121 440 G CA 0.403 45.372 45.100 -0.219 0.000 0.758 440 G HN 0.303 nan 8.290 nan 0.000 0.559 441 M N 0.376 120.031 119.600 0.093 0.000 2.200 441 M HA 0.040 4.521 4.480 0.001 0.000 0.265 441 M C 1.986 178.450 176.300 0.274 0.000 1.066 441 M CA 1.253 56.691 55.300 0.230 0.000 1.127 441 M CB -0.860 31.822 32.600 0.138 0.000 1.379 441 M HN 0.294 nan 8.290 nan 0.000 0.420 442 D N -0.317 120.195 120.400 0.187 0.000 2.123 442 D HA -0.143 4.497 4.640 0.001 0.000 0.200 442 D C 1.895 178.320 176.300 0.207 0.000 0.976 442 D CA 0.822 54.929 54.000 0.179 0.000 0.831 442 D CB -0.012 40.868 40.800 0.134 0.000 0.974 442 D HN 0.224 nan 8.370 nan 0.000 0.469 443 F N 0.033 120.014 119.950 0.052 0.000 2.234 443 F HA -0.047 4.481 4.527 0.000 0.000 0.299 443 F C 1.912 177.886 175.800 0.291 0.000 1.087 443 F CA 1.493 59.545 58.000 0.086 0.000 1.340 443 F CB -0.015 38.995 39.000 0.017 0.000 1.031 443 F HN 0.144 nan 8.300 nan 0.000 0.500 444 H N -1.060 118.242 119.070 0.385 0.000 2.535 444 H HA -0.013 4.543 4.556 0.001 0.000 0.273 444 H C 2.016 177.526 175.328 0.304 0.000 0.983 444 H CA 0.249 56.560 56.048 0.439 0.000 1.238 444 H CB 0.092 30.162 29.762 0.512 0.000 1.412 444 H HN 0.176 nan 8.280 nan 0.000 0.562 445 K N 0.603 121.133 120.400 0.216 0.000 2.089 445 K HA -0.215 4.105 4.320 0.001 0.000 0.210 445 K C 1.703 178.242 176.600 -0.101 0.000 1.048 445 K CA 1.508 57.704 56.287 -0.151 0.000 0.926 445 K CB -0.182 32.236 32.500 -0.136 0.000 0.714 445 K HN 0.212 nan 8.250 nan 0.000 0.448 446 F N 0.293 120.080 119.950 -0.271 0.000 2.171 446 F HA -0.211 4.316 4.527 0.000 0.000 0.300 446 F C 1.588 177.115 175.800 -0.454 0.000 1.090 446 F CA 1.419 59.154 58.000 -0.442 0.000 1.293 446 F CB -0.088 38.495 39.000 -0.695 0.000 1.013 446 F HN 0.038 nan 8.300 nan 0.000 0.486 447 Y N -1.967 118.347 120.300 0.024 0.000 2.395 447 Y HA -0.093 4.458 4.550 0.001 0.000 0.293 447 Y C 1.938 177.667 175.900 -0.286 0.000 1.123 447 Y CA 0.692 58.711 58.100 -0.134 0.000 1.227 447 Y CB -0.562 37.821 38.460 -0.129 0.000 1.012 447 Y HN 0.004 nan 8.280 nan 0.000 0.552 448 F N 0.434 120.290 119.950 -0.157 0.000 2.149 448 F HA -0.096 4.432 4.527 0.000 0.000 0.294 448 F C 2.097 177.745 175.800 -0.254 0.000 1.095 448 F CA 1.266 59.140 58.000 -0.210 0.000 1.276 448 F CB -0.514 38.297 39.000 -0.314 0.000 1.023 448 F HN -0.014 nan 8.300 nan 0.000 0.480 449 E N -0.214 119.887 120.200 -0.166 0.000 2.110 449 E HA -0.166 4.184 4.350 0.001 0.000 0.193 449 E C 0.955 177.384 176.600 -0.284 0.000 0.988 449 E CA 1.237 57.495 56.400 -0.237 0.000 0.804 449 E CB -0.131 29.385 29.700 -0.306 0.000 0.745 449 E HN 0.361 nan 8.360 nan 0.000 0.458 450 N N -0.729 117.733 118.700 -0.396 0.000 2.197 450 N HA 0.150 4.890 4.740 0.001 0.000 0.228 450 N C 0.455 175.811 175.510 -0.256 0.000 1.212 450 N CA 0.178 52.983 53.050 -0.408 0.000 0.883 450 N CB 1.589 39.618 38.487 -0.764 0.000 1.107 450 N HN 0.070 nan 8.380 nan 0.000 0.519 451 L N -1.010 120.095 121.223 -0.197 0.000 1.719 451 L HA 0.276 4.616 4.340 0.001 0.000 0.119 451 L C 1.099 177.878 176.870 -0.150 0.000 1.421 451 L CA 0.261 55.019 54.840 -0.137 0.000 1.093 451 L CB -0.370 41.642 42.059 -0.079 0.000 2.237 451 L HN -0.174 nan 8.230 nan 0.000 0.465 452 L N 0.512 121.599 121.223 -0.227 0.000 2.056 452 L HA -0.095 4.246 4.340 0.001 0.000 0.207 452 L C 2.635 179.401 176.870 -0.173 0.000 1.078 452 L CA 1.602 56.276 54.840 -0.277 0.000 0.749 452 L CB -0.761 40.954 42.059 -0.573 0.000 0.901 452 L HN 0.585 nan 8.230 nan 0.000 0.433 453 S N 0.797 116.422 115.700 -0.126 0.000 2.365 453 S HA -0.294 4.176 4.470 0.001 0.000 0.221 453 S C 2.237 176.813 174.600 -0.040 0.000 1.037 453 S CA 1.741 59.922 58.200 -0.030 0.000 1.060 453 S CB -0.792 62.415 63.200 0.011 0.000 0.974 453 S HN 0.330 nan 8.310 nan 0.000 0.427 454 K N 1.630 121.995 120.400 -0.058 0.000 2.574 454 K HA 0.101 4.421 4.320 0.001 0.000 0.193 454 K C 0.572 177.148 176.600 -0.041 0.000 1.035 454 K CA 0.960 57.218 56.287 -0.048 0.000 0.982 454 K CB -1.706 30.757 32.500 -0.062 0.000 0.795 454 K HN 0.931 nan 8.250 nan 0.000 0.491 455 N N -0.944 117.729 118.700 -0.046 0.000 2.444 455 N HA 0.111 4.852 4.740 0.001 0.000 0.271 455 N C 0.697 176.196 175.510 -0.017 0.000 1.069 455 N CA 0.244 53.273 53.050 -0.035 0.000 0.965 455 N CB 1.862 40.320 38.487 -0.048 0.000 1.092 455 N HN 0.018 nan 8.380 nan 0.000 0.476 456 S N 2.981 118.676 115.700 -0.008 0.000 2.503 456 S HA 0.090 4.560 4.470 0.001 0.000 0.215 456 S C 0.328 174.933 174.600 0.009 0.000 1.003 456 S CA -0.186 58.015 58.200 0.001 0.000 0.910 456 S CB -0.041 63.160 63.200 0.002 0.000 0.790 456 S HN 0.490 nan 8.310 nan 0.000 0.514 457 K N 3.087 123.494 120.400 0.012 0.000 2.350 457 K HA 0.322 4.642 4.320 0.001 0.000 0.279 457 K C -2.721 173.902 176.600 0.038 0.000 1.027 457 K CA -1.740 54.563 56.287 0.027 0.000 0.969 457 K CB 0.316 32.838 32.500 0.038 0.000 0.954 457 K HN 0.274 nan 8.250 nan 0.000 0.474 458 P HA 0.218 nan 4.420 nan 0.000 0.271 458 P C -0.329 177.023 177.300 0.086 0.000 1.218 458 P CA -0.220 62.914 63.100 0.057 0.000 0.780 458 P CB 0.427 32.156 31.700 0.048 0.000 0.901 459 I N -1.079 119.548 120.570 0.095 0.000 2.610 459 I HA 0.462 4.632 4.170 0.001 0.000 0.289 459 I C -1.554 174.649 176.117 0.144 0.000 1.163 459 I CA -0.881 60.494 61.300 0.125 0.000 1.044 459 I CB 2.262 40.315 38.000 0.089 0.000 1.251 459 I HN 0.270 nan 8.210 nan 0.000 0.424 460 H N 4.014 123.119 119.070 0.058 0.000 2.504 460 H HA 0.575 5.132 4.556 0.001 0.000 0.322 460 H C -0.896 174.466 175.328 0.057 0.000 1.055 460 H CA 0.195 56.271 56.048 0.046 0.000 1.231 460 H CB 1.595 31.378 29.762 0.035 0.000 1.417 460 H HN 0.728 nan 8.280 nan 0.000 0.472 461 T N 4.644 119.021 114.554 -0.294 0.000 2.837 461 T HA 0.329 4.680 4.350 0.001 0.000 0.285 461 T C -0.371 174.166 174.700 -0.273 0.000 0.984 461 T CA -0.478 61.515 62.100 -0.179 0.000 1.049 461 T CB 0.837 69.647 68.868 -0.097 0.000 0.947 461 T HN 0.623 nan 8.240 nan 0.000 0.472 462 T N 3.537 118.046 114.554 -0.076 0.000 2.812 462 T HA 0.530 4.880 4.350 0.001 0.000 0.282 462 T C -0.132 174.591 174.700 0.040 0.000 0.990 462 T CA -0.491 61.597 62.100 -0.021 0.000 0.960 462 T CB 0.682 69.586 68.868 0.060 0.000 0.948 462 T HN 0.415 nan 8.240 nan 0.000 0.438 463 I N 3.923 124.511 120.570 0.030 0.000 2.312 463 I HA 0.387 4.558 4.170 0.001 0.000 0.290 463 I C -0.506 175.658 176.117 0.078 0.000 1.008 463 I CA -0.592 60.754 61.300 0.078 0.000 1.226 463 I CB 0.953 38.940 38.000 -0.022 0.000 1.371 463 I HN 0.335 nan 8.210 nan 0.000 0.468 464 L N 6.532 127.827 121.223 0.120 0.000 2.307 464 L HA 0.419 4.759 4.340 0.001 0.000 0.284 464 L C 0.172 177.105 176.870 0.105 0.000 1.023 464 L CA -0.634 54.260 54.840 0.091 0.000 0.810 464 L CB 1.235 43.342 42.059 0.080 0.000 1.231 464 L HN 0.667 nan 8.230 nan 0.000 0.423 465 N N 1.303 120.048 118.700 0.076 0.000 2.714 465 N HA -0.147 4.593 4.740 0.001 0.000 0.253 465 N C -2.488 173.089 175.510 0.113 0.000 1.024 465 N CA -0.232 52.865 53.050 0.078 0.000 0.726 465 N CB -1.129 37.403 38.487 0.075 0.000 0.908 465 N HN 0.407 nan 8.380 nan 0.000 0.542 466 P HA 0.034 nan 4.420 nan 0.000 0.272 466 P C -0.773 176.593 177.300 0.109 0.000 1.223 466 P CA 0.576 63.757 63.100 0.135 0.000 0.784 466 P CB 0.733 32.463 31.700 0.051 0.000 0.923 467 H N 0.534 119.628 119.070 0.039 0.000 2.782 467 H HA 0.410 4.966 4.556 0.001 0.000 0.347 467 H C -1.583 173.704 175.328 -0.067 0.000 1.038 467 H CA -0.595 55.425 56.048 -0.047 0.000 1.255 467 H CB 1.750 31.476 29.762 -0.061 0.000 1.623 467 H HN 0.023 nan 8.280 nan 0.000 0.525 468 V N 6.077 125.902 119.914 -0.149 0.000 2.448 468 V HA 0.222 4.343 4.120 0.001 0.000 0.295 468 V C -0.141 175.883 176.094 -0.118 0.000 1.025 468 V CA -0.773 61.495 62.300 -0.054 0.000 0.859 468 V CB 1.580 33.353 31.823 -0.083 0.000 0.988 468 V HN 0.721 nan 8.190 nan 0.000 0.431 469 H N 3.361 122.532 119.070 0.168 0.000 2.556 469 H HA 0.398 4.955 4.556 0.001 0.000 0.310 469 H C -0.608 174.782 175.328 0.103 0.000 1.057 469 H CA -0.387 55.748 56.048 0.145 0.000 1.264 469 H CB 2.000 31.854 29.762 0.152 0.000 1.404 469 H HN 0.373 nan 8.280 nan 0.000 0.462 470 V N 6.392 126.410 119.914 0.174 0.000 2.408 470 V HA 0.087 4.207 4.120 0.001 0.000 0.267 470 V C 1.087 177.278 176.094 0.162 0.000 1.047 470 V CA -0.098 62.288 62.300 0.143 0.000 0.937 470 V CB 0.446 32.326 31.823 0.095 0.000 0.999 470 V HN 0.647 nan 8.190 nan 0.000 0.472 471 I N 5.164 125.840 120.570 0.176 0.000 3.207 471 I HA 0.555 4.726 4.170 0.001 0.000 0.343 471 I C 0.931 177.134 176.117 0.144 0.000 1.378 471 I CA -0.009 61.380 61.300 0.149 0.000 1.004 471 I CB -0.032 38.055 38.000 0.145 0.000 1.836 471 I HN 0.867 nan 8.210 nan 0.000 0.513 472 G N 1.144 110.026 108.800 0.136 0.000 2.603 472 G HA2 -0.125 3.835 3.960 0.001 0.000 0.686 472 G HA3 -0.125 3.835 3.960 0.001 0.000 0.686 472 G C 0.457 175.451 174.900 0.157 0.000 1.286 472 G CA -0.156 45.019 45.100 0.124 0.000 0.871 472 G HN 0.332 nan 8.290 nan 0.000 0.568 473 E N -0.780 119.492 120.200 0.120 0.000 2.130 473 E HA -0.104 4.247 4.350 0.001 0.000 0.196 473 E C 1.695 178.381 176.600 0.143 0.000 0.998 473 E CA 2.302 58.770 56.400 0.113 0.000 0.806 473 E CB -0.249 29.485 29.700 0.057 0.000 0.738 473 E HN 0.629 nan 8.360 nan 0.000 0.459 474 D N -1.604 118.887 120.400 0.151 0.000 2.513 474 D HA 0.477 5.117 4.640 0.001 0.000 0.222 474 D C -0.299 176.211 176.300 0.350 0.000 1.210 474 D CA 0.701 54.752 54.000 0.086 0.000 0.825 474 D CB 1.027 41.833 40.800 0.010 0.000 1.037 474 D HN 0.468 nan 8.370 nan 0.000 0.506 475 A N 0.445 123.541 122.820 0.459 0.000 2.414 475 A HA 0.861 5.181 4.320 0.001 0.000 0.306 475 A C -0.851 176.992 177.584 0.431 0.000 1.054 475 A CA -0.433 51.891 52.037 0.479 0.000 0.724 475 A CB 2.024 21.187 19.000 0.272 0.000 1.267 475 A HN 0.074 nan 8.150 nan 0.000 0.418 476 A N -0.109 122.949 122.820 0.397 0.000 2.588 476 A HA 0.856 5.176 4.320 0.001 0.000 0.290 476 A C -0.880 176.890 177.584 0.311 0.000 1.136 476 A CA 0.007 52.189 52.037 0.243 0.000 0.681 476 A CB 0.898 19.887 19.000 -0.019 0.000 1.282 476 A HN 2.615 nan 8.150 nan 0.000 0.421 477 C N 0.551 120.030 119.300 0.299 0.000 2.931 477 C HA 0.763 5.223 4.460 0.001 0.000 0.370 477 C C -1.506 173.693 174.990 0.348 0.000 1.071 477 C CA -0.419 58.803 59.018 0.339 0.000 1.266 477 C CB -0.191 27.716 27.740 0.279 0.000 1.691 477 C HN 1.146 nan 8.230 nan 0.000 0.511 478 I N 5.144 125.944 120.570 0.383 0.000 2.465 478 I HA 0.767 4.937 4.170 0.001 0.000 0.291 478 I C -0.029 176.320 176.117 0.386 0.000 1.014 478 I CA -0.167 61.352 61.300 0.366 0.000 1.093 478 I CB 1.806 40.040 38.000 0.390 0.000 1.267 478 I HN 1.079 nan 8.210 nan 0.000 0.431 479 A N 7.175 130.199 122.820 0.341 0.000 2.343 479 A HA 0.795 5.116 4.320 0.001 0.000 0.316 479 A C -1.573 176.201 177.584 0.318 0.000 1.104 479 A CA -0.338 51.846 52.037 0.245 0.000 0.768 479 A CB 0.879 19.970 19.000 0.150 0.000 1.213 479 A HN 0.764 nan 8.150 nan 0.000 0.456 480 Y N -0.342 120.017 120.300 0.098 0.000 2.609 480 Y HA 0.751 5.302 4.550 0.001 0.000 0.336 480 Y C -1.217 174.723 175.900 0.066 0.000 1.129 480 Y CA -1.409 56.740 58.100 0.081 0.000 1.040 480 Y CB 0.994 39.505 38.460 0.085 0.000 1.310 480 Y HN 0.473 nan 8.280 nan 0.000 0.460 481 I N 3.101 123.770 120.570 0.165 0.000 2.353 481 I HA 0.457 4.627 4.170 0.001 0.000 0.293 481 I C -0.282 175.942 176.117 0.178 0.000 0.992 481 I CA -0.674 60.676 61.300 0.085 0.000 1.268 481 I CB 1.617 39.658 38.000 0.069 0.000 1.387 481 I HN 0.647 nan 8.210 nan 0.000 0.478 482 R N 7.058 127.633 120.500 0.125 0.000 2.310 482 R HA 0.552 4.893 4.340 0.001 0.000 0.324 482 R C -1.547 174.814 176.300 0.103 0.000 0.955 482 R CA -0.535 55.664 56.100 0.166 0.000 0.830 482 R CB 0.906 31.325 30.300 0.198 0.000 1.154 482 R HN 0.632 nan 8.270 nan 0.000 0.458 483 L N 3.888 125.169 121.223 0.098 0.000 2.282 483 L HA 0.427 4.767 4.340 0.001 0.000 0.288 483 L C -0.487 176.441 176.870 0.096 0.000 1.033 483 L CA -0.441 54.454 54.840 0.090 0.000 0.807 483 L CB 2.158 44.268 42.059 0.085 0.000 1.209 483 L HN 0.700 nan 8.230 nan 0.000 0.423 484 T N 2.912 117.539 114.554 0.121 0.000 2.833 484 T HA 0.336 4.687 4.350 0.001 0.000 0.297 484 T C -0.392 174.450 174.700 0.236 0.000 1.015 484 T CA -0.585 61.606 62.100 0.151 0.000 0.963 484 T CB 1.315 70.259 68.868 0.127 0.000 0.955 484 T HN 0.470 nan 8.240 nan 0.000 0.449 485 Q N 2.524 122.444 119.800 0.200 0.000 2.261 485 Q HA 0.623 4.963 4.340 0.001 0.000 0.252 485 Q C -0.822 175.312 176.000 0.223 0.000 0.915 485 Q CA -0.668 55.227 55.803 0.154 0.000 0.915 485 Q CB 1.098 29.906 28.738 0.117 0.000 1.204 485 Q HN 0.825 nan 8.270 nan 0.000 0.421 486 Y N -0.972 119.349 120.300 0.034 0.000 2.725 486 Y HA 0.670 5.221 4.550 0.001 0.000 0.333 486 Y C -1.592 174.316 175.900 0.015 0.000 1.242 486 Y CA -1.412 56.702 58.100 0.022 0.000 1.059 486 Y CB 1.041 39.508 38.460 0.012 0.000 1.306 486 Y HN 0.390 nan 8.280 nan 0.000 0.454 487 I N 2.736 123.390 120.570 0.140 0.000 2.441 487 I HA 0.329 4.500 4.170 0.001 0.000 0.295 487 I C -0.984 175.222 176.117 0.149 0.000 0.994 487 I CA -0.822 60.497 61.300 0.033 0.000 1.144 487 I CB 1.686 39.709 38.000 0.039 0.000 1.314 487 I HN 0.765 nan 8.210 nan 0.000 0.445 488 D N 4.065 124.499 120.400 0.057 0.000 2.437 488 D HA 0.258 4.898 4.640 0.001 0.000 0.259 488 D C 1.176 177.523 176.300 0.079 0.000 1.118 488 D CA -0.560 53.519 54.000 0.131 0.000 1.017 488 D CB 1.019 41.873 40.800 0.090 0.000 1.120 488 D HN 0.567 nan 8.370 nan 0.000 0.541 489 G N -1.159 107.688 108.800 0.078 0.000 2.459 489 G HA2 -0.295 3.666 3.960 0.001 0.000 0.217 489 G HA3 -0.295 3.666 3.960 0.001 0.000 0.217 489 G C 1.205 176.123 174.900 0.031 0.000 1.183 489 G CA 0.790 45.919 45.100 0.048 0.000 0.776 489 G HN 0.446 nan 8.290 nan 0.000 0.552 490 Q N 0.409 120.225 119.800 0.027 0.000 2.408 490 Q HA 0.366 4.706 4.340 0.001 0.000 0.214 490 Q C 1.995 177.999 176.000 0.007 0.000 0.957 490 Q CA 0.982 56.794 55.803 0.015 0.000 0.965 490 Q CB -0.639 28.106 28.738 0.012 0.000 0.991 490 Q HN 1.197 nan 8.270 nan 0.000 0.505 491 G N -0.889 107.916 108.800 0.010 0.000 2.420 491 G HA2 -0.334 3.627 3.960 0.001 0.000 0.221 491 G HA3 -0.334 3.627 3.960 0.001 0.000 0.221 491 G C 0.594 175.487 174.900 -0.012 0.000 1.117 491 G CA 0.026 45.127 45.100 0.002 0.000 0.657 491 G HN 0.873 nan 8.290 nan 0.000 0.512 492 R N 1.890 122.376 120.500 -0.023 0.000 2.694 492 R HA 0.643 4.983 4.340 0.001 0.000 0.268 492 R C -2.134 174.109 176.300 -0.094 0.000 1.061 492 R CA -0.126 55.945 56.100 -0.049 0.000 1.133 492 R CB -0.815 29.457 30.300 -0.047 0.000 1.020 492 R HN 0.516 nan 8.270 nan 0.000 0.475 493 P HA 0.528 nan 4.420 nan 0.000 0.292 493 P C -1.076 176.065 177.300 -0.264 0.000 1.283 493 P CA -0.578 62.411 63.100 -0.185 0.000 0.835 493 P CB 1.424 33.055 31.700 -0.115 0.000 1.017 494 R N 0.368 120.570 120.500 -0.497 0.000 2.817 494 R HA 0.732 5.073 4.340 0.001 0.000 0.268 494 R C -0.660 175.365 176.300 -0.459 0.000 1.027 494 R CA -0.678 55.120 56.100 -0.503 0.000 0.928 494 R CB 1.996 31.916 30.300 -0.633 0.000 1.228 494 R HN 0.352 nan 8.270 nan 0.000 0.469 495 T N 0.599 115.053 114.554 -0.167 0.000 2.887 495 T HA 0.478 4.828 4.350 0.001 0.000 0.288 495 T C -0.757 174.036 174.700 0.154 0.000 1.021 495 T CA -0.853 61.261 62.100 0.024 0.000 1.000 495 T CB 1.708 70.592 68.868 0.027 0.000 1.034 495 T HN 0.647 nan 8.240 nan 0.000 0.467 496 S N 1.706 117.543 115.700 0.227 0.000 2.536 496 S HA 0.634 5.105 4.470 0.001 0.000 0.287 496 S C -1.119 173.543 174.600 0.105 0.000 1.101 496 S CA -0.968 57.333 58.200 0.170 0.000 0.950 496 S CB 2.109 65.418 63.200 0.182 0.000 1.056 496 S HN 0.764 nan 8.310 nan 0.000 0.481 497 Q N 1.354 121.196 119.800 0.069 0.000 2.274 497 Q HA 0.689 5.030 4.340 0.001 0.000 0.260 497 Q C -1.015 175.002 176.000 0.028 0.000 0.974 497 Q CA -0.536 55.295 55.803 0.048 0.000 0.876 497 Q CB 1.542 30.302 28.738 0.036 0.000 1.297 497 Q HN 0.981 nan 8.270 nan 0.000 0.446 498 S N 2.064 117.775 115.700 0.018 0.000 2.564 498 S HA 0.573 5.043 4.470 0.001 0.000 0.274 498 S C -1.388 173.182 174.600 -0.050 0.000 1.124 498 S CA -1.013 57.179 58.200 -0.012 0.000 0.869 498 S CB 1.773 64.970 63.200 -0.004 0.000 1.105 498 S HN 0.618 nan 8.310 nan 0.000 0.472 499 E N 1.021 121.169 120.200 -0.086 0.000 2.151 499 E HA 0.564 4.914 4.350 0.001 0.000 0.275 499 E C -0.933 175.538 176.600 -0.214 0.000 0.936 499 E CA -0.478 55.840 56.400 -0.137 0.000 0.777 499 E CB 1.479 31.115 29.700 -0.106 0.000 1.108 499 E HN 0.649 nan 8.360 nan 0.000 0.401 500 E N 1.583 121.564 120.200 -0.364 0.000 2.272 500 E HA 0.445 4.795 4.350 0.001 0.000 0.269 500 E C -0.993 175.393 176.600 -0.357 0.000 0.877 500 E CA -0.820 55.322 56.400 -0.430 0.000 0.755 500 E CB 2.235 31.551 29.700 -0.641 0.000 1.192 500 E HN 0.291 nan 8.360 nan 0.000 0.422 501 T N 2.912 117.387 114.554 -0.131 0.000 2.807 501 T HA 0.459 4.809 4.350 0.001 0.000 0.279 501 T C -0.465 174.322 174.700 0.144 0.000 0.993 501 T CA -0.824 61.298 62.100 0.036 0.000 0.970 501 T CB 0.857 69.752 68.868 0.044 0.000 0.950 501 T HN 0.181 nan 8.240 nan 0.000 0.441 502 R N 2.163 122.791 120.500 0.214 0.000 2.561 502 R HA 0.618 4.958 4.340 0.001 0.000 0.297 502 R C -1.248 175.022 176.300 -0.050 0.000 0.969 502 R CA -0.743 55.387 56.100 0.050 0.000 0.879 502 R CB 2.163 32.468 30.300 0.008 0.000 1.178 502 R HN 0.370 nan 8.270 nan 0.000 0.445 503 V N 2.746 122.582 119.914 -0.129 0.000 2.427 503 V HA 0.437 4.557 4.120 0.001 0.000 0.286 503 V C -0.705 175.306 176.094 -0.138 0.000 1.034 503 V CA -0.708 61.591 62.300 -0.001 0.000 0.893 503 V CB 1.237 33.135 31.823 0.125 0.000 0.982 503 V HN 0.647 nan 8.190 nan 0.000 0.452 504 W N 2.620 124.046 121.300 0.209 0.000 2.736 504 W HA 0.612 5.272 4.660 0.001 0.000 0.335 504 W C -0.187 176.635 176.519 0.506 0.000 1.059 504 W CA -0.447 57.074 57.345 0.294 0.000 1.226 504 W CB 1.210 30.739 29.460 0.115 0.000 1.416 504 W HN 0.581 nan 8.180 nan 0.000 0.505 505 H N 2.491 121.967 119.070 0.678 0.000 2.840 505 H HA 0.396 4.952 4.556 0.001 0.000 0.340 505 H C -0.804 174.676 175.328 0.254 0.000 1.004 505 H CA -1.078 55.221 56.048 0.420 0.000 1.288 505 H CB 1.339 31.230 29.762 0.215 0.000 1.607 505 H HN 0.499 nan 8.280 nan 0.000 0.522 506 R N 4.705 125.025 120.500 -0.300 0.000 2.216 506 R HA 0.252 4.593 4.340 0.001 0.000 0.332 506 R C -0.794 175.113 176.300 -0.655 0.000 1.056 506 R CA -0.477 55.158 56.100 -0.775 0.000 0.901 506 R CB 0.506 29.930 30.300 -1.461 0.000 1.039 506 R HN 0.592 nan 8.270 nan 0.000 0.456 507 R N 3.478 123.673 120.500 -0.507 0.000 2.513 507 R HA 0.090 4.431 4.340 0.001 0.000 0.301 507 R C -1.030 175.122 176.300 -0.246 0.000 0.968 507 R CA -0.410 55.458 56.100 -0.388 0.000 0.872 507 R CB 1.040 31.135 30.300 -0.343 0.000 1.177 507 R HN 0.793 nan 8.270 nan 0.000 0.444 508 D N 3.228 123.510 120.400 -0.196 0.000 2.689 508 D HA -0.174 4.466 4.640 0.001 0.000 0.237 508 D C 0.645 176.850 176.300 -0.159 0.000 1.148 508 D CA 1.964 55.878 54.000 -0.144 0.000 0.656 508 D CB -0.866 39.872 40.800 -0.104 0.000 1.050 508 D HN 1.068 nan 8.370 nan 0.000 0.426 509 G N -0.696 107.976 108.800 -0.214 0.000 2.189 509 G HA2 -0.348 3.613 3.960 0.001 0.000 0.267 509 G HA3 -0.348 3.613 3.960 0.001 0.000 0.267 509 G C 0.158 174.910 174.900 -0.246 0.000 0.975 509 G CA 1.278 46.246 45.100 -0.220 0.000 0.644 509 G HN 1.240 nan 8.290 nan 0.000 0.537 510 K N -0.883 119.372 120.400 -0.241 0.000 2.323 510 K HA 0.597 4.918 4.320 0.001 0.000 0.259 510 K C -0.307 176.192 176.600 -0.167 0.000 0.947 510 K CA -1.140 55.051 56.287 -0.159 0.000 0.819 510 K CB 0.858 33.317 32.500 -0.069 0.000 1.109 510 K HN 0.481 nan 8.250 nan 0.000 0.429 511 W N 2.442 123.730 121.300 -0.019 0.000 2.303 511 W HA 0.447 5.107 4.660 0.001 0.000 0.318 511 W C 0.064 176.713 176.519 0.217 0.000 1.362 511 W CA -0.612 56.765 57.345 0.053 0.000 1.234 511 W CB 0.514 29.904 29.460 -0.117 0.000 1.248 511 W HN 0.418 nan 8.180 nan 0.000 0.546 512 L N 3.569 125.155 121.223 0.605 0.000 2.386 512 L HA 0.310 4.650 4.340 0.001 0.000 0.271 512 L C 0.020 177.151 176.870 0.434 0.000 0.993 512 L CA -1.001 54.112 54.840 0.456 0.000 0.819 512 L CB 1.736 43.907 42.059 0.186 0.000 1.294 512 L HN 0.423 nan 8.230 nan 0.000 0.414 513 N N 1.235 119.944 118.700 0.014 0.000 2.411 513 N HA 0.175 4.915 4.740 0.001 0.000 0.259 513 N C 0.695 176.090 175.510 -0.191 0.000 1.103 513 N CA -0.366 52.360 53.050 -0.541 0.000 0.954 513 N CB 1.411 39.397 38.487 -0.834 0.000 1.085 513 N HN 0.559 nan 8.380 nan 0.000 0.485 514 V N 0.837 120.696 119.914 -0.092 0.000 3.125 514 V HA 0.255 4.375 4.120 0.001 0.000 0.249 514 V C 0.206 176.339 176.094 0.065 0.000 1.113 514 V CA 0.573 62.885 62.300 0.019 0.000 1.106 514 V CB -0.519 31.352 31.823 0.078 0.000 0.768 514 V HN 0.698 nan 8.190 nan 0.000 0.468 515 H N -0.681 118.343 119.070 -0.077 0.000 2.996 515 H HA 0.661 5.218 4.556 0.001 0.000 0.368 515 H C -2.084 173.283 175.328 0.065 0.000 1.185 515 H CA -1.131 54.906 56.048 -0.019 0.000 1.160 515 H CB 2.174 31.923 29.762 -0.022 0.000 1.820 515 H HN 0.216 nan 8.280 nan 0.000 0.547 516 Y N 3.535 123.403 120.300 -0.721 0.000 2.396 516 Y HA 0.393 4.944 4.550 0.001 0.000 0.332 516 Y C -1.794 173.804 175.900 -0.504 0.000 1.034 516 Y CA -0.698 57.139 58.100 -0.438 0.000 1.057 516 Y CB 1.184 39.561 38.460 -0.137 0.000 1.220 516 Y HN 0.878 nan 8.280 nan 0.000 0.440 517 H N 5.360 123.992 119.070 -0.731 0.000 2.658 517 H HA 0.630 5.186 4.556 0.001 0.000 0.337 517 H C -1.485 173.438 175.328 -0.674 0.000 1.009 517 H CA -0.608 55.123 56.048 -0.529 0.000 1.231 517 H CB 1.145 30.822 29.762 -0.143 0.000 1.508 517 H HN 0.882 nan 8.280 nan 0.000 0.517 518 C N 4.904 123.987 119.300 -0.361 0.000 2.396 518 C HA 0.681 5.141 4.460 0.001 0.000 0.321 518 C C -0.763 174.204 174.990 -0.038 0.000 1.233 518 C CA -0.288 58.557 59.018 -0.288 0.000 1.440 518 C CB -0.070 27.448 27.740 -0.370 0.000 2.110 518 C HN 0.862 nan 8.230 nan 0.000 0.473 519 S N 4.039 119.711 115.700 -0.048 0.000 2.526 519 S HA 0.990 5.461 4.470 0.001 0.000 0.293 519 S C -0.457 174.122 174.600 -0.036 0.000 1.092 519 S CA -0.108 58.075 58.200 -0.029 0.000 0.980 519 S CB 1.729 64.899 63.200 -0.051 0.000 1.048 519 S HN 1.952 nan 8.310 nan 0.000 0.483 520 G N 0.087 108.875 108.800 -0.021 0.000 2.402 520 G HA2 0.672 4.633 3.960 0.001 0.000 0.301 520 G HA3 0.672 4.633 3.960 0.001 0.000 0.301 520 G C -0.286 174.612 174.900 -0.003 0.000 1.615 520 G CA 0.259 45.352 45.100 -0.012 0.000 0.889 520 G HN 2.075 nan 8.290 nan 0.000 0.647 521 A N 0.000 122.822 122.820 0.003 0.000 2.254 521 A HA 0.000 4.320 4.320 0.001 0.000 0.244 521 A CA 0.000 52.042 52.037 0.009 0.000 0.836 521 A CB 0.000 19.008 19.000 0.014 0.000 0.831 521 A HN 0.000 nan 8.150 nan 0.000 0.486