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 1gux_1_A DATA FIRST_RESID 380 DATA SEQUENCE NTIQQLMMIL NSASDQPSEN LISYFNNCTV NPKESILKRV KDIGYIFKEK DATA SEQUENCE FAKAVGQGCV EIGSQRYKLG VRLYYRVMES MLKSEXXXXX XXNFSKLLND DATA SEQUENCE NIFHMSLLAC ALEVVMATYS XXXXXXXXXX XXXXFPWILN VLNLKAFDFY DATA SEQUENCE KVIESFIKAE GNLTREMIKH LERCEHRIME SLAWLSDSPL FDLIKQSK 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 380 N HA 0.000 nan 4.740 nan 0.000 0.220 380 N C 0.000 175.509 175.510 -0.002 0.000 1.280 380 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 380 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 381 T N 0.862 115.414 114.554 -0.004 0.000 2.929 381 T HA -0.034 4.316 4.350 0.001 0.000 0.271 381 T C 1.917 176.613 174.700 -0.006 0.000 1.085 381 T CA 0.657 62.754 62.100 -0.005 0.000 1.125 381 T CB 0.061 68.926 68.868 -0.006 0.000 0.874 381 T HN 0.497 nan 8.240 nan 0.000 0.494 382 I N 1.525 122.088 120.570 -0.012 0.000 2.333 382 I HA -0.054 4.116 4.170 0.001 0.000 0.246 382 I C 2.711 178.816 176.117 -0.020 0.000 1.106 382 I CA 1.219 62.505 61.300 -0.023 0.000 1.411 382 I CB -0.933 37.039 38.000 -0.047 0.000 1.082 382 I HN 0.391 nan 8.210 nan 0.000 0.420 383 Q N 0.120 119.914 119.800 -0.011 0.000 2.084 383 Q HA -0.222 4.118 4.340 0.001 0.000 0.202 383 Q C 2.178 178.193 176.000 0.025 0.000 0.978 383 Q CA 1.378 57.190 55.803 0.014 0.000 0.844 383 Q CB -0.083 28.666 28.738 0.019 0.000 0.898 383 Q HN 0.560 nan 8.270 nan 0.000 0.426 384 Q N 0.148 119.956 119.800 0.014 0.000 2.124 384 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 384 Q C 2.147 178.156 176.000 0.015 0.000 0.977 384 Q CA 0.953 56.764 55.803 0.013 0.000 0.850 384 Q CB -0.139 28.602 28.738 0.006 0.000 0.901 384 Q HN 0.270 nan 8.270 nan 0.000 0.429 385 L N 0.161 121.391 121.223 0.011 0.000 2.046 385 L HA -0.166 4.174 4.340 0.001 0.000 0.208 385 L C 2.087 178.974 176.870 0.028 0.000 1.077 385 L CA 1.600 56.447 54.840 0.012 0.000 0.747 385 L CB -0.305 41.758 42.059 0.005 0.000 0.896 385 L HN 0.192 nan 8.230 nan 0.000 0.432 386 M N -1.427 118.199 119.600 0.044 0.000 2.149 386 M HA -0.220 4.260 4.480 0.001 0.000 0.261 386 M C 2.336 178.680 176.300 0.073 0.000 1.064 386 M CA 1.813 57.165 55.300 0.087 0.000 1.102 386 M CB -1.082 31.615 32.600 0.161 0.000 1.369 386 M HN 0.351 nan 8.290 nan 0.000 0.408 387 M N 0.230 119.863 119.600 0.055 0.000 2.086 387 M HA -0.190 4.290 4.480 0.001 0.000 0.261 387 M C 2.052 178.368 176.300 0.027 0.000 1.067 387 M CA 1.582 56.906 55.300 0.039 0.000 1.116 387 M CB -0.501 32.117 32.600 0.030 0.000 1.348 387 M HN 0.322 nan 8.290 nan 0.000 0.407 388 I N -0.876 119.707 120.570 0.022 0.000 2.315 388 I HA -0.212 3.958 4.170 0.001 0.000 0.248 388 I C 1.772 177.899 176.117 0.017 0.000 1.117 388 I CA 1.761 63.069 61.300 0.014 0.000 1.404 388 I CB -0.507 37.497 38.000 0.007 0.000 1.071 388 I HN 0.247 nan 8.210 nan 0.000 0.419 389 L N 0.882 122.120 121.223 0.025 0.000 2.046 389 L HA -0.186 4.154 4.340 0.001 0.000 0.208 389 L C 2.557 179.441 176.870 0.023 0.000 1.077 389 L CA 1.885 56.740 54.840 0.026 0.000 0.747 389 L CB -1.134 40.945 42.059 0.033 0.000 0.896 389 L HN 0.505 nan 8.230 nan 0.000 0.432 390 N N -0.026 118.689 118.700 0.026 0.000 2.272 390 N HA -0.188 4.552 4.740 0.001 0.000 0.185 390 N C 1.766 177.283 175.510 0.011 0.000 1.014 390 N CA 1.526 54.586 53.050 0.017 0.000 0.870 390 N CB 0.199 38.698 38.487 0.020 0.000 0.975 390 N HN 0.367 nan 8.380 nan 0.000 0.433 391 S N -0.863 114.844 115.700 0.012 0.000 2.535 391 S HA 0.338 4.809 4.470 0.001 0.000 0.214 391 S C 0.606 175.211 174.600 0.008 0.000 0.980 391 S CA -0.459 57.746 58.200 0.008 0.000 0.907 391 S CB 0.369 63.573 63.200 0.006 0.000 0.790 391 S HN 0.345 nan 8.310 nan 0.000 0.510 392 A N 2.403 125.230 122.820 0.012 0.000 2.351 392 A HA 0.641 4.962 4.320 0.001 0.000 0.257 392 A C 0.663 178.258 177.584 0.018 0.000 1.087 392 A CA -0.060 51.985 52.037 0.014 0.000 0.798 392 A CB 0.270 19.284 19.000 0.024 0.000 1.033 392 A HN 0.712 nan 8.150 nan 0.000 0.488 393 S N 0.336 116.043 115.700 0.012 0.000 2.593 393 S HA 0.111 4.581 4.470 0.001 0.000 0.269 393 S C 0.181 174.804 174.600 0.038 0.000 1.334 393 S CA -0.057 58.150 58.200 0.012 0.000 1.015 393 S CB 0.646 63.840 63.200 -0.010 0.000 0.912 393 S HN 0.591 nan 8.310 nan 0.000 0.541 394 D N 0.758 121.185 120.400 0.045 0.000 2.363 394 D HA 0.098 4.738 4.640 0.001 0.000 0.220 394 D C 0.366 176.748 176.300 0.137 0.000 0.994 394 D CA 0.766 54.819 54.000 0.089 0.000 0.890 394 D CB 0.204 41.045 40.800 0.067 0.000 0.906 394 D HN 0.468 nan 8.370 nan 0.000 0.530 395 Q N 0.324 120.140 119.800 0.026 0.000 2.416 395 Q HA 0.351 4.691 4.340 0.001 0.000 0.279 395 Q C -2.381 173.375 176.000 -0.406 0.000 1.101 395 Q CA -1.854 53.892 55.803 -0.094 0.000 0.830 395 Q CB 1.887 30.597 28.738 -0.047 0.000 1.402 395 Q HN -0.011 nan 8.270 nan 0.000 0.445 396 P HA -0.062 nan 4.420 nan 0.000 0.266 396 P C -0.041 177.020 177.300 -0.398 0.000 1.193 396 P CA 0.280 62.881 63.100 -0.832 0.000 0.770 396 P CB 0.532 31.878 31.700 -0.590 0.000 0.836 397 S N 1.745 117.250 115.700 -0.324 0.000 2.617 397 S HA 0.056 4.527 4.470 0.001 0.000 0.255 397 S C 1.232 175.698 174.600 -0.223 0.000 1.318 397 S CA -0.343 57.731 58.200 -0.210 0.000 0.978 397 S CB 0.312 63.419 63.200 -0.155 0.000 0.961 397 S HN 0.425 nan 8.310 nan 0.000 0.582 398 E N 1.049 121.146 120.200 -0.171 0.000 2.152 398 E HA -0.071 4.280 4.350 0.001 0.000 0.192 398 E C 1.806 178.274 176.600 -0.220 0.000 0.983 398 E CA 1.034 57.332 56.400 -0.170 0.000 0.818 398 E CB -0.862 28.763 29.700 -0.124 0.000 0.758 398 E HN 0.696 nan 8.360 nan 0.000 0.467 399 N N 1.077 119.647 118.700 -0.216 0.000 2.058 399 N HA -0.112 4.629 4.740 0.001 0.000 0.191 399 N C 1.978 177.282 175.510 -0.343 0.000 1.037 399 N CA 0.802 53.690 53.050 -0.272 0.000 0.848 399 N CB -0.363 38.030 38.487 -0.157 0.000 1.021 399 N HN 0.057 nan 8.380 nan 0.000 0.422 400 L N 0.645 121.698 121.223 -0.284 0.000 1.989 400 L HA -0.171 4.169 4.340 0.001 0.000 0.211 400 L C 1.998 178.308 176.870 -0.933 0.000 1.071 400 L CA 1.288 55.851 54.840 -0.461 0.000 0.749 400 L CB -0.449 41.267 42.059 -0.572 0.000 0.890 400 L HN 0.240 nan 8.230 nan 0.000 0.431 401 I N -1.017 119.105 120.570 -0.748 0.000 2.248 401 I HA -0.381 3.789 4.170 0.001 0.000 0.248 401 I C 2.808 178.775 176.117 -0.251 0.000 1.107 401 I CA 1.494 62.496 61.300 -0.496 0.000 1.373 401 I CB -0.351 37.520 38.000 -0.215 0.000 1.055 401 I HN 0.273 nan 8.210 nan 0.000 0.418 402 S N 0.040 115.578 115.700 -0.271 0.000 2.359 402 S HA -0.227 4.243 4.470 0.001 0.000 0.224 402 S C 2.122 176.662 174.600 -0.100 0.000 1.035 402 S CA 1.529 59.605 58.200 -0.206 0.000 1.018 402 S CB -0.340 62.665 63.200 -0.325 0.000 0.876 402 S HN 0.378 nan 8.310 nan 0.000 0.448 403 Y N 0.896 121.164 120.300 -0.052 0.000 2.181 403 Y HA -0.042 4.509 4.550 0.000 0.000 0.288 403 Y C 2.213 178.280 175.900 0.279 0.000 1.146 403 Y CA 1.027 59.198 58.100 0.118 0.000 1.164 403 Y CB -0.916 37.609 38.460 0.109 0.000 0.982 403 Y HN 0.281 nan 8.280 nan 0.000 0.515 404 F N 0.204 120.292 119.950 0.230 0.000 2.120 404 F HA -0.243 4.284 4.527 0.000 0.000 0.300 404 F C 1.874 177.744 175.800 0.116 0.000 1.095 404 F CA 1.195 59.288 58.000 0.155 0.000 1.249 404 F CB -1.617 37.446 39.000 0.105 0.000 0.995 404 F HN 0.192 nan 8.300 nan 0.000 0.480 405 N N -0.204 118.660 118.700 0.273 0.000 2.396 405 N HA -0.123 4.617 4.740 0.001 0.000 0.180 405 N C 1.030 176.621 175.510 0.136 0.000 1.028 405 N CA 0.564 53.708 53.050 0.158 0.000 0.893 405 N CB -0.173 38.365 38.487 0.086 0.000 0.967 405 N HN 0.132 nan 8.380 nan 0.000 0.440 406 N N 0.036 118.839 118.700 0.172 0.000 2.398 406 N HA 0.057 4.797 4.740 0.001 0.000 0.188 406 N C -0.663 174.942 175.510 0.159 0.000 1.122 406 N CA 0.163 53.301 53.050 0.148 0.000 0.866 406 N CB -0.001 38.591 38.487 0.174 0.000 0.970 406 N HN 0.166 nan 8.380 nan 0.000 0.462 407 C N 0.806 120.218 119.300 0.186 0.000 2.499 407 C HA 0.147 4.607 4.460 0.001 0.000 0.386 407 C C 2.164 177.217 174.990 0.105 0.000 1.293 407 C CA -0.470 58.645 59.018 0.161 0.000 1.884 407 C CB 0.360 28.207 27.740 0.179 0.000 2.509 407 C HN 0.410 nan 8.230 nan 0.000 0.566 408 T N 2.146 116.749 114.554 0.082 0.000 2.685 408 T HA -0.128 4.223 4.350 0.001 0.000 0.268 408 T C 0.678 175.412 174.700 0.056 0.000 1.034 408 T CA 1.363 63.497 62.100 0.057 0.000 1.149 408 T CB -0.043 68.852 68.868 0.045 0.000 0.860 408 T HN 0.584 nan 8.240 nan 0.000 0.449 409 V N 2.900 122.852 119.914 0.063 0.000 2.326 409 V HA 0.276 4.397 4.120 0.001 0.000 0.281 409 V C 0.032 176.162 176.094 0.061 0.000 1.015 409 V CA -1.315 61.017 62.300 0.053 0.000 0.823 409 V CB 1.307 33.157 31.823 0.045 0.000 1.009 409 V HN 0.348 nan 8.190 nan 0.000 0.436 410 N N 7.686 126.422 118.700 0.061 0.000 2.429 410 N HA 0.071 4.812 4.740 0.001 0.000 0.271 410 N C -1.290 174.227 175.510 0.012 0.000 1.272 410 N CA -0.775 52.316 53.050 0.068 0.000 0.921 410 N CB 1.689 40.222 38.487 0.078 0.000 1.128 410 N HN 0.407 nan 8.380 nan 0.000 0.481 411 P HA -0.007 nan 4.420 nan 0.000 0.245 411 P C 1.080 178.196 177.300 -0.307 0.000 1.206 411 P CA 0.340 63.335 63.100 -0.175 0.000 0.781 411 P CB 0.450 32.023 31.700 -0.212 0.000 0.994 412 K N 1.568 121.824 120.400 -0.241 0.000 2.032 412 K HA -0.223 4.098 4.320 0.001 0.000 0.218 412 K C 2.226 178.788 176.600 -0.063 0.000 1.054 412 K CA 2.375 58.587 56.287 -0.126 0.000 0.941 412 K CB -0.213 32.367 32.500 0.133 0.000 0.720 412 K HN 0.263 nan 8.250 nan 0.000 0.449 413 E N 0.037 120.221 120.200 -0.027 0.000 2.106 413 E HA -0.152 4.198 4.350 0.001 0.000 0.192 413 E C 1.736 178.321 176.600 -0.026 0.000 0.984 413 E CA 1.657 58.054 56.400 -0.006 0.000 0.806 413 E CB -0.158 29.548 29.700 0.010 0.000 0.750 413 E HN 0.359 nan 8.360 nan 0.000 0.458 414 S N 0.856 116.521 115.700 -0.059 0.000 2.387 414 S HA -0.055 4.416 4.470 0.001 0.000 0.226 414 S C 2.111 176.648 174.600 -0.105 0.000 1.026 414 S CA 0.705 58.866 58.200 -0.064 0.000 0.972 414 S CB -0.487 62.677 63.200 -0.061 0.000 0.814 414 S HN 0.282 nan 8.310 nan 0.000 0.477 415 I N 1.598 122.061 120.570 -0.179 0.000 2.179 415 I HA -0.143 4.028 4.170 0.001 0.000 0.242 415 I C 2.405 178.519 176.117 -0.006 0.000 1.088 415 I CA 1.223 62.405 61.300 -0.196 0.000 1.357 415 I CB -0.363 37.447 38.000 -0.315 0.000 1.051 415 I HN 0.271 nan 8.210 nan 0.000 0.409 416 L N 0.385 121.628 121.223 0.035 0.000 2.056 416 L HA -0.216 4.124 4.340 0.001 0.000 0.207 416 L C 2.595 179.495 176.870 0.049 0.000 1.078 416 L CA 1.271 56.167 54.840 0.093 0.000 0.749 416 L CB -0.612 41.498 42.059 0.086 0.000 0.901 416 L HN 0.184 nan 8.230 nan 0.000 0.433 417 K N 0.868 121.280 120.400 0.020 0.000 2.057 417 K HA -0.227 4.093 4.320 0.001 0.000 0.207 417 K C 2.236 178.837 176.600 0.000 0.000 1.049 417 K CA 1.455 57.752 56.287 0.017 0.000 0.931 417 K CB -0.180 32.329 32.500 0.015 0.000 0.714 417 K HN 0.040 nan 8.250 nan 0.000 0.440 418 R N -0.050 120.438 120.500 -0.021 0.000 2.083 418 R HA -0.111 4.229 4.340 0.001 0.000 0.237 418 R C 1.964 178.238 176.300 -0.043 0.000 1.137 418 R CA 1.766 57.842 56.100 -0.040 0.000 0.951 418 R CB -0.466 29.791 30.300 -0.072 0.000 0.851 418 R HN 0.110 nan 8.270 nan 0.000 0.434 419 V N 1.659 121.559 119.914 -0.024 0.000 2.282 419 V HA -0.282 3.839 4.120 0.001 0.000 0.249 419 V C 2.522 178.617 176.094 0.001 0.000 1.057 419 V CA 1.899 64.207 62.300 0.013 0.000 1.032 419 V CB -0.522 31.344 31.823 0.070 0.000 0.645 419 V HN 0.303 nan 8.190 nan 0.000 0.447 420 K N -0.083 120.281 120.400 -0.061 0.000 2.057 420 K HA -0.150 4.170 4.320 0.001 0.000 0.206 420 K C 1.896 178.275 176.600 -0.368 0.000 1.050 420 K CA 1.549 57.696 56.287 -0.234 0.000 0.935 420 K CB -0.746 31.678 32.500 -0.127 0.000 0.715 420 K HN 0.486 nan 8.250 nan 0.000 0.439 421 D N 0.555 120.893 120.400 -0.103 0.000 2.117 421 D HA -0.133 4.507 4.640 0.001 0.000 0.197 421 D C 1.872 178.137 176.300 -0.058 0.000 0.987 421 D CA 0.737 54.748 54.000 0.018 0.000 0.829 421 D CB -0.012 40.814 40.800 0.045 0.000 0.961 421 D HN 0.097 nan 8.370 nan 0.000 0.460 422 I N 1.029 121.531 120.570 -0.112 0.000 2.394 422 I HA -0.098 4.073 4.170 0.001 0.000 0.251 422 I C 2.507 178.373 176.117 -0.418 0.000 1.136 422 I CA 0.840 62.056 61.300 -0.141 0.000 1.425 422 I CB -1.530 36.443 38.000 -0.044 0.000 1.079 422 I HN -0.041 nan 8.210 nan 0.000 0.425 423 G N 0.239 108.612 108.800 -0.712 0.000 2.446 423 G HA2 -0.281 3.680 3.960 0.001 0.000 0.217 423 G HA3 -0.281 3.680 3.960 0.001 0.000 0.217 423 G C 1.570 176.149 174.900 -0.535 0.000 1.168 423 G CA 0.530 44.896 45.100 -1.224 0.000 0.771 423 G HN 0.230 nan 8.290 nan 0.000 0.551 424 Y N 0.731 120.905 120.300 -0.210 0.000 2.128 424 Y HA -0.028 4.523 4.550 0.001 0.000 0.284 424 Y C 2.769 178.621 175.900 -0.081 0.000 1.154 424 Y CA 0.555 58.594 58.100 -0.102 0.000 1.149 424 Y CB -0.696 37.727 38.460 -0.063 0.000 0.976 424 Y HN 0.147 nan 8.280 nan 0.000 0.505 425 I N -1.528 119.077 120.570 0.059 0.000 2.202 425 I HA -0.309 3.862 4.170 0.001 0.000 0.242 425 I C 2.274 178.398 176.117 0.011 0.000 1.091 425 I CA 1.394 62.703 61.300 0.016 0.000 1.368 425 I CB -0.558 37.430 38.000 -0.020 0.000 1.058 425 I HN 0.074 nan 8.210 nan 0.000 0.410 426 F N 2.066 121.916 119.950 -0.167 0.000 2.069 426 F HA -0.266 4.261 4.527 0.000 0.000 0.298 426 F C 2.421 178.266 175.800 0.075 0.000 1.113 426 F CA 1.843 59.796 58.000 -0.079 0.000 1.214 426 F CB -0.253 38.642 39.000 -0.175 0.000 0.978 426 F HN -0.153 nan 8.300 nan 0.000 0.474 427 K N 0.213 120.761 120.400 0.245 0.000 2.057 427 K HA -0.225 4.096 4.320 0.001 0.000 0.207 427 K C 2.055 178.751 176.600 0.160 0.000 1.049 427 K CA 1.911 58.336 56.287 0.229 0.000 0.931 427 K CB -0.459 32.142 32.500 0.169 0.000 0.714 427 K HN 0.586 nan 8.250 nan 0.000 0.440 428 E N 1.144 121.405 120.200 0.102 0.000 2.077 428 E HA -0.194 4.157 4.350 0.001 0.000 0.193 428 E C 1.616 178.248 176.600 0.053 0.000 0.989 428 E CA 0.943 57.385 56.400 0.070 0.000 0.800 428 E CB -0.018 29.707 29.700 0.042 0.000 0.746 428 E HN 0.007 nan 8.360 nan 0.000 0.452 429 K N 0.454 120.867 120.400 0.022 0.000 2.057 429 K HA -0.089 4.231 4.320 0.001 0.000 0.206 429 K C 1.935 178.618 176.600 0.137 0.000 1.050 429 K CA 1.008 57.310 56.287 0.024 0.000 0.935 429 K CB -0.647 31.787 32.500 -0.110 0.000 0.715 429 K HN 0.233 nan 8.250 nan 0.000 0.439 430 F N 1.821 121.744 119.950 -0.045 0.000 2.171 430 F HA -0.171 4.357 4.527 0.000 0.000 0.300 430 F C 2.102 177.884 175.800 -0.030 0.000 1.090 430 F CA 1.387 59.348 58.000 -0.065 0.000 1.293 430 F CB -0.168 38.695 39.000 -0.228 0.000 1.013 430 F HN 0.015 nan 8.300 nan 0.000 0.486 431 A N 0.283 123.193 122.820 0.150 0.000 1.898 431 A HA -0.171 4.150 4.320 0.001 0.000 0.216 431 A C 2.207 179.774 177.584 -0.029 0.000 1.181 431 A CA 1.732 53.813 52.037 0.074 0.000 0.620 431 A CB -0.618 18.453 19.000 0.118 0.000 0.819 431 A HN 0.442 nan 8.150 nan 0.000 0.442 432 K N -0.027 120.366 120.400 -0.013 0.000 2.032 432 K HA -0.090 4.230 4.320 0.001 0.000 0.209 432 K C 2.352 178.909 176.600 -0.072 0.000 1.048 432 K CA 1.267 57.538 56.287 -0.026 0.000 0.927 432 K CB -0.404 32.094 32.500 -0.002 0.000 0.712 432 K HN 0.433 nan 8.250 nan 0.000 0.441 433 A N 0.938 123.693 122.820 -0.109 0.000 1.841 433 A HA -0.159 4.161 4.320 0.001 0.000 0.216 433 A C 2.410 179.835 177.584 -0.265 0.000 1.199 433 A CA 1.966 53.890 52.037 -0.188 0.000 0.621 433 A CB -0.840 17.990 19.000 -0.284 0.000 0.835 433 A HN 0.092 nan 8.150 nan 0.000 0.445 434 V N -1.329 118.338 119.914 -0.410 0.000 2.649 434 V HA 0.386 4.506 4.120 0.001 0.000 0.248 434 V C 1.426 177.416 176.094 -0.174 0.000 1.054 434 V CA 1.049 63.139 62.300 -0.349 0.000 1.073 434 V CB -1.271 30.226 31.823 -0.543 0.000 0.699 434 V HN 1.379 nan 8.190 nan 0.000 0.463 435 G N -0.625 108.101 108.800 -0.123 0.000 2.422 435 G HA2 0.012 3.972 3.960 0.001 0.000 0.607 435 G HA3 0.012 3.972 3.960 0.001 0.000 0.607 435 G C -0.182 174.714 174.900 -0.006 0.000 1.270 435 G CA -0.034 45.035 45.100 -0.052 0.000 0.992 435 G HN 0.604 nan 8.290 nan 0.000 0.499 436 Q N -0.970 118.832 119.800 0.004 0.000 2.451 436 Q HA -0.022 4.318 4.340 0.001 0.000 0.334 436 Q C 0.914 176.936 176.000 0.037 0.000 1.462 436 Q CA 1.607 57.423 55.803 0.022 0.000 0.876 436 Q CB -1.511 27.246 28.738 0.032 0.000 1.125 436 Q HN 2.908 nan 8.270 nan 0.000 0.358 437 G N 1.640 110.456 108.800 0.027 0.000 2.148 437 G HA2 -0.167 3.793 3.960 0.001 0.000 0.242 437 G HA3 -0.167 3.793 3.960 0.001 0.000 0.242 437 G C 0.670 175.600 174.900 0.050 0.000 0.515 437 G CA 0.572 45.691 45.100 0.032 0.000 1.030 437 G HN 1.498 nan 8.290 nan 0.000 0.423 438 C N -0.144 119.199 119.300 0.071 0.000 4.236 438 C HA -0.166 4.294 4.460 0.001 0.000 0.311 438 C C 1.403 176.464 174.990 0.118 0.000 1.225 438 C CA -0.500 58.579 59.018 0.100 0.000 2.165 438 C CB -2.723 25.067 27.740 0.082 0.000 1.316 438 C HN 1.004 nan 8.230 nan 0.000 0.670 439 V N 2.239 122.247 119.914 0.156 0.000 2.975 439 V HA -0.079 4.042 4.120 0.001 0.000 0.300 439 V C 1.766 177.937 176.094 0.128 0.000 1.186 439 V CA 1.133 63.532 62.300 0.165 0.000 1.311 439 V CB 0.733 32.716 31.823 0.267 0.000 0.917 439 V HN 0.661 nan 8.190 nan 0.000 0.512 440 E N 2.996 123.247 120.200 0.086 0.000 2.299 440 E HA -0.041 4.309 4.350 0.001 0.000 0.193 440 E C 1.896 178.505 176.600 0.016 0.000 0.998 440 E CA 0.587 57.017 56.400 0.050 0.000 0.851 440 E CB 0.152 29.873 29.700 0.036 0.000 0.795 440 E HN 0.734 nan 8.360 nan 0.000 0.492 441 I N 0.983 121.570 120.570 0.029 0.000 2.226 441 I HA -0.188 3.983 4.170 0.001 0.000 0.245 441 I C 2.510 178.486 176.117 -0.235 0.000 1.100 441 I CA 1.341 62.620 61.300 -0.035 0.000 1.374 441 I CB -0.516 37.536 38.000 0.085 0.000 1.057 441 I HN 0.100 nan 8.210 nan 0.000 0.413 442 G N -0.490 108.102 108.800 -0.347 0.000 2.418 442 G HA2 -0.270 3.690 3.960 0.001 0.000 0.217 442 G HA3 -0.270 3.690 3.960 0.001 0.000 0.217 442 G C 1.776 176.619 174.900 -0.095 0.000 1.158 442 G CA 0.986 45.664 45.100 -0.703 0.000 0.771 442 G HN 0.345 nan 8.290 nan 0.000 0.545 443 S N -0.220 115.485 115.700 0.008 0.000 2.382 443 S HA -0.162 4.309 4.470 0.001 0.000 0.228 443 S C 2.378 176.997 174.600 0.032 0.000 1.027 443 S CA 2.004 60.243 58.200 0.065 0.000 0.991 443 S CB -0.229 63.008 63.200 0.063 0.000 0.823 443 S HN 0.441 nan 8.310 nan 0.000 0.469 444 Q N 1.379 121.163 119.800 -0.028 0.000 2.049 444 Q HA 0.069 4.409 4.340 0.001 0.000 0.198 444 Q C 2.187 178.140 176.000 -0.078 0.000 0.971 444 Q CA 1.521 57.294 55.803 -0.050 0.000 0.833 444 Q CB -0.371 28.327 28.738 -0.066 0.000 0.896 444 Q HN 0.394 nan 8.270 nan 0.000 0.434 445 R N -0.776 119.657 120.500 -0.112 0.000 2.091 445 R HA -0.189 4.151 4.340 0.001 0.000 0.238 445 R C 2.216 178.400 176.300 -0.194 0.000 1.136 445 R CA 1.626 57.668 56.100 -0.097 0.000 0.959 445 R CB -0.765 29.487 30.300 -0.080 0.000 0.856 445 R HN 0.399 nan 8.270 nan 0.000 0.437 446 Y N 2.074 122.136 120.300 -0.396 0.000 2.181 446 Y HA -0.207 4.343 4.550 0.001 0.000 0.288 446 Y C 2.025 177.748 175.900 -0.294 0.000 1.146 446 Y CA 1.541 59.301 58.100 -0.566 0.000 1.164 446 Y CB -0.027 38.105 38.460 -0.547 0.000 0.982 446 Y HN -0.083 nan 8.280 nan 0.000 0.515 447 K N -0.113 120.145 120.400 -0.237 0.000 2.026 447 K HA -0.161 4.159 4.320 0.001 0.000 0.208 447 K C 2.081 178.563 176.600 -0.196 0.000 1.048 447 K CA 1.773 57.939 56.287 -0.201 0.000 0.929 447 K CB -0.391 32.073 32.500 -0.059 0.000 0.713 447 K HN 0.323 nan 8.250 nan 0.000 0.439 448 L N 0.268 121.408 121.223 -0.138 0.000 2.042 448 L HA -0.187 4.153 4.340 0.001 0.000 0.210 448 L C 2.578 179.381 176.870 -0.112 0.000 1.076 448 L CA 1.555 56.353 54.840 -0.070 0.000 0.749 448 L CB -1.046 41.017 42.059 0.007 0.000 0.893 448 L HN 0.399 nan 8.230 nan 0.000 0.432 449 G N -0.355 108.311 108.800 -0.223 0.000 2.459 449 G HA2 -0.217 3.744 3.960 0.001 0.000 0.217 449 G HA3 -0.217 3.744 3.960 0.001 0.000 0.217 449 G C 1.590 176.319 174.900 -0.284 0.000 1.183 449 G CA 0.961 45.909 45.100 -0.253 0.000 0.776 449 G HN 0.195 nan 8.290 nan 0.000 0.552 450 V N 0.692 120.314 119.914 -0.486 0.000 2.392 450 V HA -0.197 3.923 4.120 0.001 0.000 0.249 450 V C 2.963 178.960 176.094 -0.161 0.000 1.059 450 V CA 2.154 64.214 62.300 -0.400 0.000 1.051 450 V CB -0.476 31.069 31.823 -0.464 0.000 0.658 450 V HN 0.324 nan 8.190 nan 0.000 0.455 451 R N -0.603 119.863 120.500 -0.056 0.000 2.066 451 R HA -0.061 4.279 4.340 0.001 0.000 0.232 451 R C 2.363 178.698 176.300 0.059 0.000 1.131 451 R CA 1.317 57.461 56.100 0.074 0.000 0.955 451 R CB -0.420 29.907 30.300 0.046 0.000 0.851 451 R HN 0.389 nan 8.270 nan 0.000 0.432 452 L N 0.204 121.444 121.223 0.029 0.000 2.012 452 L HA -0.249 4.091 4.340 0.001 0.000 0.210 452 L C 2.417 179.331 176.870 0.074 0.000 1.073 452 L CA 1.613 56.486 54.840 0.055 0.000 0.748 452 L CB -0.378 41.739 42.059 0.098 0.000 0.891 452 L HN 0.234 nan 8.230 nan 0.000 0.431 453 Y N -0.229 120.020 120.300 -0.085 0.000 2.114 453 Y HA -0.359 4.191 4.550 0.001 0.000 0.282 453 Y C 2.291 178.131 175.900 -0.099 0.000 1.165 453 Y CA 2.020 60.044 58.100 -0.127 0.000 1.148 453 Y CB -0.765 37.526 38.460 -0.281 0.000 0.972 453 Y HN 0.169 nan 8.280 nan 0.000 0.504 454 Y N 0.519 120.717 120.300 -0.171 0.000 2.242 454 Y HA -0.135 4.415 4.550 0.000 0.000 0.291 454 Y C 2.854 178.660 175.900 -0.156 0.000 1.137 454 Y CA 1.565 59.525 58.100 -0.232 0.000 1.181 454 Y CB -0.847 37.565 38.460 -0.080 0.000 0.989 454 Y HN 0.154 nan 8.280 nan 0.000 0.527 455 R N 0.131 120.658 120.500 0.045 0.000 2.070 455 R HA -0.138 4.202 4.340 0.001 0.000 0.233 455 R C 2.018 178.270 176.300 -0.080 0.000 1.137 455 R CA 1.996 58.088 56.100 -0.014 0.000 0.945 455 R CB -0.630 29.656 30.300 -0.023 0.000 0.845 455 R HN 0.192 nan 8.270 nan 0.000 0.430 456 V N 1.672 121.505 119.914 -0.134 0.000 2.343 456 V HA -0.287 3.833 4.120 0.001 0.000 0.247 456 V C 2.544 178.552 176.094 -0.143 0.000 1.051 456 V CA 2.100 64.272 62.300 -0.214 0.000 1.036 456 V CB -0.525 31.064 31.823 -0.391 0.000 0.654 456 V HN 0.476 nan 8.190 nan 0.000 0.451 457 M N -0.518 118.998 119.600 -0.140 0.000 2.080 457 M HA -0.213 4.268 4.480 0.001 0.000 0.260 457 M C 2.328 178.585 176.300 -0.071 0.000 1.068 457 M CA 1.960 57.208 55.300 -0.085 0.000 1.109 457 M CB -0.286 32.224 32.600 -0.150 0.000 1.342 457 M HN 0.292 nan 8.290 nan 0.000 0.405 458 E N 0.400 120.569 120.200 -0.052 0.000 2.049 458 E HA -0.189 4.161 4.350 0.001 0.000 0.198 458 E C 1.968 178.538 176.600 -0.050 0.000 1.007 458 E CA 2.121 58.507 56.400 -0.025 0.000 0.809 458 E CB -0.270 29.430 29.700 0.000 0.000 0.749 458 E HN 0.713 nan 8.360 nan 0.000 0.450 459 S N 0.478 116.137 115.700 -0.067 0.000 2.368 459 S HA -0.157 4.314 4.470 0.001 0.000 0.225 459 S C 2.188 176.735 174.600 -0.089 0.000 1.030 459 S CA 1.278 59.436 58.200 -0.070 0.000 0.999 459 S CB -0.397 62.749 63.200 -0.090 0.000 0.844 459 S HN 0.178 nan 8.310 nan 0.000 0.459 460 M N 1.202 120.734 119.600 -0.113 0.000 2.067 460 M HA -0.007 4.473 4.480 0.001 0.000 0.260 460 M C 2.291 178.462 176.300 -0.215 0.000 1.069 460 M CA 1.522 56.745 55.300 -0.128 0.000 1.117 460 M CB -0.749 31.802 32.600 -0.082 0.000 1.334 460 M HN 0.264 nan 8.290 nan 0.000 0.407 461 L N -0.209 120.802 121.223 -0.355 0.000 2.079 461 L HA -0.240 4.101 4.340 0.001 0.000 0.210 461 L C 2.505 179.191 176.870 -0.306 0.000 1.081 461 L CA 1.346 55.785 54.840 -0.669 0.000 0.752 461 L CB -0.682 40.718 42.059 -1.100 0.000 0.896 461 L HN 0.321 nan 8.230 nan 0.000 0.433 462 K N -0.449 119.885 120.400 -0.111 0.000 2.097 462 K HA -0.080 4.241 4.320 0.001 0.000 0.205 462 K C 2.114 178.748 176.600 0.056 0.000 1.050 462 K CA 1.262 57.594 56.287 0.075 0.000 0.938 462 K CB -0.015 32.532 32.500 0.079 0.000 0.718 462 K HN 0.157 nan 8.250 nan 0.000 0.442 463 S N 0.702 116.403 115.700 0.002 0.000 2.555 463 S HA -0.008 4.462 4.470 0.001 0.000 0.230 463 S C 0.417 175.038 174.600 0.034 0.000 0.978 463 S CA 0.701 58.905 58.200 0.008 0.000 0.934 463 S CB 0.043 63.230 63.200 -0.022 0.000 0.766 463 S HN 0.233 nan 8.310 nan 0.000 0.533 473 F N 1.423 121.349 119.950 -0.040 0.000 2.367 473 F HA 0.085 4.612 4.527 0.001 0.000 0.298 473 F C 2.358 178.148 175.800 -0.017 0.000 1.094 473 F CA 0.090 58.057 58.000 -0.055 0.000 1.409 473 F CB -0.436 38.551 39.000 -0.020 0.000 1.064 473 F HN 0.273 nan 8.300 nan 0.000 0.528 474 S N -0.071 115.748 115.700 0.199 0.000 2.370 474 S HA -0.231 4.240 4.470 0.001 0.000 0.226 474 S C 2.105 176.757 174.600 0.086 0.000 1.033 474 S CA 1.377 59.655 58.200 0.130 0.000 1.011 474 S CB -0.225 63.030 63.200 0.092 0.000 0.852 474 S HN 0.335 nan 8.310 nan 0.000 0.457 475 K N 0.647 121.084 120.400 0.061 0.000 1.985 475 K HA -0.084 4.236 4.320 0.001 0.000 0.210 475 K C 2.181 178.772 176.600 -0.015 0.000 1.047 475 K CA 1.145 57.447 56.287 0.025 0.000 0.932 475 K CB -0.350 32.157 32.500 0.011 0.000 0.716 475 K HN 0.184 nan 8.250 nan 0.000 0.439 476 L N 1.753 122.929 121.223 -0.080 0.000 1.956 476 L HA -0.184 4.157 4.340 0.001 0.000 0.216 476 L C 1.977 178.700 176.870 -0.246 0.000 1.073 476 L CA 1.748 56.409 54.840 -0.298 0.000 0.762 476 L CB -0.639 41.139 42.059 -0.468 0.000 0.889 476 L HN 0.258 nan 8.230 nan 0.000 0.433 477 L N -0.231 120.943 121.223 -0.082 0.000 2.450 477 L HA -0.156 4.185 4.340 0.001 0.000 0.224 477 L C 1.626 178.683 176.870 0.312 0.000 1.149 477 L CA 0.756 55.697 54.840 0.167 0.000 0.816 477 L CB -0.602 41.572 42.059 0.192 0.000 0.932 477 L HN 0.464 nan 8.230 nan 0.000 0.449 478 N N -0.692 118.107 118.700 0.165 0.000 2.236 478 N HA -0.018 4.722 4.740 0.001 0.000 0.196 478 N C -0.054 175.561 175.510 0.174 0.000 1.114 478 N CA 0.053 53.202 53.050 0.164 0.000 0.859 478 N CB 0.425 38.969 38.487 0.095 0.000 0.982 478 N HN 0.203 nan 8.380 nan 0.000 0.493 479 D N 0.713 121.211 120.400 0.163 0.000 2.325 479 D HA 0.089 4.729 4.640 0.001 0.000 0.251 479 D C 1.169 177.604 176.300 0.226 0.000 1.196 479 D CA -0.098 53.990 54.000 0.146 0.000 0.866 479 D CB 0.519 41.364 40.800 0.076 0.000 1.101 479 D HN -0.113 nan 8.370 nan 0.000 0.476 480 N N 4.195 123.002 118.700 0.179 0.000 2.104 480 N HA -0.152 4.589 4.740 0.001 0.000 0.190 480 N C 1.516 177.114 175.510 0.147 0.000 1.024 480 N CA 0.841 53.991 53.050 0.167 0.000 0.853 480 N CB 0.107 38.657 38.487 0.106 0.000 1.008 480 N HN 0.544 nan 8.380 nan 0.000 0.424 481 I N 0.484 121.129 120.570 0.125 0.000 2.252 481 I HA -0.237 3.933 4.170 0.001 0.000 0.245 481 I C 2.218 178.406 176.117 0.118 0.000 1.102 481 I CA 0.671 62.034 61.300 0.106 0.000 1.385 481 I CB -1.245 36.805 38.000 0.085 0.000 1.064 481 I HN 0.044 nan 8.210 nan 0.000 0.414 482 F N 2.476 122.399 119.950 -0.046 0.000 2.043 482 F HA -0.282 4.245 4.527 0.001 0.000 0.297 482 F C 2.874 178.636 175.800 -0.065 0.000 1.121 482 F CA 1.955 59.882 58.000 -0.122 0.000 1.199 482 F CB -0.795 38.047 39.000 -0.264 0.000 0.968 482 F HN 0.156 nan 8.300 nan 0.000 0.478 483 H N -0.759 118.262 119.070 -0.081 0.000 2.321 483 H HA -0.170 4.386 4.556 0.001 0.000 0.300 483 H C 2.261 177.514 175.328 -0.124 0.000 1.087 483 H CA 2.059 58.042 56.048 -0.108 0.000 1.319 483 H CB -0.722 29.071 29.762 0.051 0.000 1.379 483 H HN 0.313 nan 8.280 nan 0.000 0.501 484 M N 0.874 120.505 119.600 0.053 0.000 2.229 484 M HA -0.124 4.357 4.480 0.001 0.000 0.264 484 M C 2.479 178.779 176.300 -0.001 0.000 1.063 484 M CA 1.342 56.635 55.300 -0.011 0.000 1.114 484 M CB -0.188 32.423 32.600 0.019 0.000 1.387 484 M HN 0.255 nan 8.290 nan 0.000 0.420 485 S N -0.676 115.053 115.700 0.048 0.000 2.377 485 S HA -0.068 4.402 4.470 0.001 0.000 0.223 485 S C 2.016 176.690 174.600 0.123 0.000 1.030 485 S CA 0.770 59.077 58.200 0.180 0.000 0.970 485 S CB -1.010 62.277 63.200 0.146 0.000 0.830 485 S HN 0.547 nan 8.310 nan 0.000 0.473 486 L N 0.804 122.010 121.223 -0.028 0.000 2.017 486 L HA -0.003 4.337 4.340 0.001 0.000 0.208 486 L C 2.655 179.604 176.870 0.131 0.000 1.073 486 L CA 1.516 56.378 54.840 0.036 0.000 0.745 486 L CB -0.521 41.432 42.059 -0.177 0.000 0.894 486 L HN 0.406 nan 8.230 nan 0.000 0.432 487 L N -0.382 120.803 121.223 -0.063 0.000 2.042 487 L HA -0.224 4.117 4.340 0.001 0.000 0.210 487 L C 2.658 179.436 176.870 -0.153 0.000 1.076 487 L CA 1.748 56.372 54.840 -0.360 0.000 0.749 487 L CB -0.493 41.141 42.059 -0.708 0.000 0.893 487 L HN 0.309 nan 8.230 nan 0.000 0.432 488 A N -1.385 121.392 122.820 -0.073 0.000 1.930 488 A HA -0.259 4.061 4.320 0.001 0.000 0.217 488 A C 2.429 180.013 177.584 0.000 0.000 1.175 488 A CA 1.596 53.590 52.037 -0.071 0.000 0.627 488 A CB -1.240 17.637 19.000 -0.204 0.000 0.815 488 A HN 0.630 nan 8.150 nan 0.000 0.443 489 C N -0.991 118.380 119.300 0.117 0.000 2.446 489 C HA 0.163 4.624 4.460 0.001 0.000 0.277 489 C C 3.219 178.002 174.990 -0.346 0.000 1.275 489 C CA 0.938 59.891 59.018 -0.108 0.000 1.727 489 C CB -1.236 26.192 27.740 -0.519 0.000 2.010 489 C HN 0.674 nan 8.230 nan 0.000 0.486 490 A N 0.271 123.030 122.820 -0.102 0.000 1.883 490 A HA -0.103 4.217 4.320 0.001 0.000 0.217 490 A C 2.109 179.711 177.584 0.031 0.000 1.186 490 A CA 1.782 53.893 52.037 0.123 0.000 0.624 490 A CB -0.712 18.406 19.000 0.197 0.000 0.822 490 A HN 0.643 nan 8.150 nan 0.000 0.444 491 L N -0.942 120.271 121.223 -0.017 0.000 2.141 491 L HA -0.165 4.175 4.340 0.001 0.000 0.209 491 L C 2.608 179.553 176.870 0.124 0.000 1.094 491 L CA 1.538 56.388 54.840 0.017 0.000 0.763 491 L CB -0.397 41.669 42.059 0.012 0.000 0.908 491 L HN 0.461 nan 8.230 nan 0.000 0.437 492 E N 0.284 120.553 120.200 0.116 0.000 2.072 492 E HA -0.158 4.192 4.350 0.001 0.000 0.191 492 E C 2.105 178.790 176.600 0.143 0.000 0.985 492 E CA 1.259 57.774 56.400 0.192 0.000 0.801 492 E CB -0.178 29.651 29.700 0.215 0.000 0.750 492 E HN 0.180 nan 8.360 nan 0.000 0.452 493 V N -0.162 119.796 119.914 0.073 0.000 2.343 493 V HA -0.244 3.876 4.120 0.001 0.000 0.247 493 V C 2.405 178.510 176.094 0.018 0.000 1.051 493 V CA 1.643 63.980 62.300 0.063 0.000 1.036 493 V CB -0.427 31.467 31.823 0.118 0.000 0.654 493 V HN 0.195 nan 8.190 nan 0.000 0.451 494 V N -0.727 119.215 119.914 0.046 0.000 2.343 494 V HA -0.277 3.844 4.120 0.001 0.000 0.247 494 V C 2.493 178.634 176.094 0.079 0.000 1.051 494 V CA 1.803 64.130 62.300 0.046 0.000 1.036 494 V CB -0.588 31.287 31.823 0.087 0.000 0.654 494 V HN 0.406 nan 8.190 nan 0.000 0.451 495 M N -0.073 119.613 119.600 0.142 0.000 2.117 495 M HA -0.109 4.372 4.480 0.001 0.000 0.262 495 M C 2.388 178.719 176.300 0.051 0.000 1.065 495 M CA 2.199 57.602 55.300 0.172 0.000 1.114 495 M CB -1.400 31.351 32.600 0.251 0.000 1.361 495 M HN 0.414 nan 8.290 nan 0.000 0.408 496 A N -0.017 122.786 122.820 -0.028 0.000 1.969 496 A HA -0.128 4.193 4.320 0.001 0.000 0.218 496 A C 2.313 179.773 177.584 -0.206 0.000 1.169 496 A CA 2.233 54.154 52.037 -0.193 0.000 0.635 496 A CB -1.019 17.710 19.000 -0.452 0.000 0.810 496 A HN 0.589 nan 8.150 nan 0.000 0.445 497 T N -3.325 111.079 114.554 -0.250 0.000 2.857 497 T HA -0.087 4.263 4.350 0.001 0.000 0.266 497 T C 0.868 175.288 174.700 -0.466 0.000 1.048 497 T CA 1.067 62.921 62.100 -0.410 0.000 1.139 497 T CB -0.442 68.089 68.868 -0.562 0.000 0.874 497 T HN 0.382 nan 8.240 nan 0.000 0.455 498 Y N 3.289 123.595 120.300 0.009 0.000 2.867 498 Y HA 0.503 5.054 4.550 0.001 0.000 0.351 498 Y C 1.237 177.149 175.900 0.020 0.000 1.046 498 Y CA -1.416 56.696 58.100 0.020 0.000 1.520 498 Y CB -0.586 37.897 38.460 0.038 0.000 1.337 498 Y HN 0.368 nan 8.280 nan 0.000 0.525 515 P HA -0.055 nan 4.420 nan 0.000 0.242 515 P C 1.489 178.582 177.300 -0.344 0.000 1.197 515 P CA 0.765 63.275 63.100 -0.984 0.000 0.765 515 P CB -0.301 30.969 31.700 -0.717 0.000 0.936 516 W N 1.643 122.789 121.300 -0.256 0.000 2.304 516 W HA -0.269 4.391 4.660 0.000 0.000 0.315 516 W C 1.862 178.308 176.519 -0.122 0.000 1.233 516 W CA 1.389 58.649 57.345 -0.141 0.000 1.261 516 W CB -0.900 28.519 29.460 -0.068 0.000 1.150 516 W HN -0.110 nan 8.180 nan 0.000 0.494 517 I N 0.592 121.213 120.570 0.086 0.000 2.454 517 I HA -0.260 3.910 4.170 0.001 0.000 0.254 517 I C 2.129 178.070 176.117 -0.293 0.000 1.156 517 I CA 1.635 62.877 61.300 -0.097 0.000 1.433 517 I CB -0.527 37.560 38.000 0.145 0.000 1.082 517 I HN 0.091 nan 8.210 nan 0.000 0.432 518 L N -0.077 120.947 121.223 -0.331 0.000 2.072 518 L HA -0.172 4.168 4.340 0.001 0.000 0.205 518 L C 2.132 178.841 176.870 -0.267 0.000 1.079 518 L CA 1.173 55.828 54.840 -0.309 0.000 0.752 518 L CB -0.932 40.946 42.059 -0.301 0.000 0.906 518 L HN 0.267 nan 8.230 nan 0.000 0.436 519 N N -0.096 118.414 118.700 -0.316 0.000 2.120 519 N HA -0.143 4.597 4.740 0.001 0.000 0.188 519 N C 1.860 177.160 175.510 -0.349 0.000 1.024 519 N CA 1.093 53.964 53.050 -0.298 0.000 0.852 519 N CB -0.724 37.570 38.487 -0.322 0.000 1.003 519 N HN 0.029 nan 8.380 nan 0.000 0.424 520 V N 1.119 120.710 119.914 -0.538 0.000 2.287 520 V HA -0.144 3.977 4.120 0.001 0.000 0.248 520 V C 1.795 177.726 176.094 -0.271 0.000 1.053 520 V CA 1.322 63.308 62.300 -0.522 0.000 1.027 520 V CB -0.515 30.791 31.823 -0.861 0.000 0.646 520 V HN 0.322 nan 8.190 nan 0.000 0.447 521 L N 0.179 121.273 121.223 -0.215 0.000 2.611 521 L HA 0.239 4.579 4.340 0.001 0.000 0.229 521 L C 0.408 177.214 176.870 -0.107 0.000 1.137 521 L CA 0.007 54.771 54.840 -0.127 0.000 0.901 521 L CB -0.666 41.331 42.059 -0.103 0.000 1.098 521 L HN 0.443 nan 8.230 nan 0.000 0.456 522 N N 1.498 120.122 118.700 -0.126 0.000 2.714 522 N HA -0.196 4.545 4.740 0.001 0.000 0.253 522 N C -0.534 174.944 175.510 -0.054 0.000 1.024 522 N CA 0.817 53.817 53.050 -0.085 0.000 0.726 522 N CB -1.194 37.257 38.487 -0.060 0.000 0.908 522 N HN 0.343 nan 8.380 nan 0.000 0.542 523 L N 0.208 121.390 121.223 -0.068 0.000 2.313 523 L HA 0.297 4.637 4.340 0.001 0.000 0.283 523 L C 0.380 177.256 176.870 0.010 0.000 1.013 523 L CA -0.729 54.098 54.840 -0.023 0.000 0.816 523 L CB 1.157 43.184 42.059 -0.053 0.000 1.236 523 L HN -0.138 nan 8.230 nan 0.000 0.419 524 K N 2.520 122.961 120.400 0.069 0.000 2.350 524 K HA 0.166 4.486 4.320 0.001 0.000 0.279 524 K C 0.770 177.478 176.600 0.180 0.000 1.027 524 K CA 0.143 56.495 56.287 0.108 0.000 0.969 524 K CB 1.689 34.269 32.500 0.134 0.000 0.954 524 K HN 0.771 nan 8.250 nan 0.000 0.474 525 A N 3.842 126.774 122.820 0.188 0.000 1.927 525 A HA -0.233 4.088 4.320 0.001 0.000 0.220 525 A C 1.911 179.703 177.584 0.347 0.000 1.185 525 A CA 1.660 53.873 52.037 0.294 0.000 0.639 525 A CB -0.635 18.515 19.000 0.250 0.000 0.820 525 A HN 0.765 nan 8.150 nan 0.000 0.451 526 F N 1.172 121.193 119.950 0.118 0.000 2.171 526 F HA -0.166 4.362 4.527 0.001 0.000 0.300 526 F C 1.790 177.712 175.800 0.204 0.000 1.090 526 F CA 1.968 60.026 58.000 0.097 0.000 1.293 526 F CB -0.124 38.840 39.000 -0.061 0.000 1.013 526 F HN 0.276 nan 8.300 nan 0.000 0.486 527 D N -0.372 120.132 120.400 0.173 0.000 2.149 527 D HA -0.187 4.454 4.640 0.001 0.000 0.201 527 D C 2.128 178.462 176.300 0.057 0.000 0.972 527 D CA 1.136 55.172 54.000 0.061 0.000 0.835 527 D CB -0.633 40.247 40.800 0.132 0.000 0.966 527 D HN 0.337 nan 8.370 nan 0.000 0.476 528 F N 1.782 121.732 119.950 -0.000 0.000 2.075 528 F HA -0.254 4.273 4.527 0.001 0.000 0.297 528 F C 2.365 178.116 175.800 -0.082 0.000 1.113 528 F CA 1.082 59.074 58.000 -0.012 0.000 1.218 528 F CB -1.051 37.993 39.000 0.075 0.000 0.984 528 F HN -0.022 nan 8.300 nan 0.000 0.472 529 Y N 1.751 121.890 120.300 -0.268 0.000 2.132 529 Y HA -0.358 4.193 4.550 0.001 0.000 0.280 529 Y C 2.098 177.757 175.900 -0.401 0.000 1.193 529 Y CA 2.526 60.395 58.100 -0.384 0.000 1.157 529 Y CB -1.038 37.291 38.460 -0.220 0.000 0.966 529 Y HN 0.165 nan 8.280 nan 0.000 0.511 530 K N -0.312 119.417 120.400 -1.118 0.000 2.218 530 K HA -0.140 4.180 4.320 0.001 0.000 0.205 530 K C 2.013 178.236 176.600 -0.628 0.000 1.046 530 K CA 1.421 57.095 56.287 -1.020 0.000 0.933 530 K CB -0.330 31.854 32.500 -0.527 0.000 0.728 530 K HN 0.388 nan 8.250 nan 0.000 0.454 531 V N 0.917 120.529 119.914 -0.504 0.000 3.471 531 V HA -0.000 4.120 4.120 0.001 0.000 0.258 531 V C 1.598 177.511 176.094 -0.302 0.000 1.192 531 V CA 0.354 62.477 62.300 -0.296 0.000 1.116 531 V CB -0.116 31.613 31.823 -0.156 0.000 0.792 531 V HN 0.220 nan 8.190 nan 0.000 0.459 532 I N 0.421 120.690 120.570 -0.501 0.000 2.087 532 I HA -0.352 3.818 4.170 0.001 0.000 0.240 532 I C 2.433 178.445 176.117 -0.174 0.000 1.054 532 I CA 2.560 63.622 61.300 -0.397 0.000 1.311 532 I CB -0.477 37.235 38.000 -0.480 0.000 1.024 532 I HN 0.407 nan 8.210 nan 0.000 0.402 533 E N 0.748 120.838 120.200 -0.184 0.000 2.085 533 E HA -0.218 4.132 4.350 0.001 0.000 0.194 533 E C 2.265 178.837 176.600 -0.048 0.000 0.994 533 E CA 1.769 58.111 56.400 -0.096 0.000 0.801 533 E CB 0.080 29.723 29.700 -0.094 0.000 0.743 533 E HN 0.382 nan 8.360 nan 0.000 0.453 534 S N -0.058 115.607 115.700 -0.058 0.000 2.368 534 S HA -0.151 4.320 4.470 0.001 0.000 0.225 534 S C 1.494 176.110 174.600 0.026 0.000 1.030 534 S CA 1.096 59.282 58.200 -0.022 0.000 0.999 534 S CB -0.431 62.756 63.200 -0.022 0.000 0.844 534 S HN 0.374 nan 8.310 nan 0.000 0.459 535 F N 2.231 122.122 119.950 -0.098 0.000 2.069 535 F HA -0.107 4.420 4.527 0.000 0.000 0.298 535 F C 1.927 177.688 175.800 -0.065 0.000 1.113 535 F CA 1.287 59.242 58.000 -0.075 0.000 1.214 535 F CB -0.389 38.558 39.000 -0.089 0.000 0.978 535 F HN 0.109 nan 8.300 nan 0.000 0.474 536 I N 0.203 120.896 120.570 0.205 0.000 2.194 536 I HA -0.362 3.809 4.170 0.001 0.000 0.246 536 I C 2.356 178.468 176.117 -0.007 0.000 1.093 536 I CA 1.654 63.012 61.300 0.096 0.000 1.355 536 I CB -0.514 37.514 38.000 0.048 0.000 1.046 536 I HN 0.153 nan 8.210 nan 0.000 0.413 537 K N 0.498 120.883 120.400 -0.024 0.000 2.155 537 K HA -0.052 4.269 4.320 0.001 0.000 0.203 537 K C 2.077 178.631 176.600 -0.077 0.000 1.052 537 K CA 1.279 57.539 56.287 -0.044 0.000 0.948 537 K CB -0.093 32.385 32.500 -0.037 0.000 0.728 537 K HN 0.300 nan 8.250 nan 0.000 0.448 538 A N 0.865 123.613 122.820 -0.121 0.000 2.123 538 A HA -0.042 4.278 4.320 0.001 0.000 0.214 538 A C 0.600 178.053 177.584 -0.217 0.000 1.152 538 A CA 0.513 52.452 52.037 -0.163 0.000 0.728 538 A CB 0.145 19.035 19.000 -0.185 0.000 0.814 538 A HN 0.075 nan 8.150 nan 0.000 0.464 539 E N 0.013 120.059 120.200 -0.256 0.000 2.101 539 E HA 0.489 4.839 4.350 0.001 0.000 0.260 539 E C 1.020 177.548 176.600 -0.120 0.000 0.897 539 E CA -0.074 56.179 56.400 -0.244 0.000 0.744 539 E CB 0.534 29.995 29.700 -0.399 0.000 1.140 539 E HN 0.118 nan 8.360 nan 0.000 0.419 540 G N 4.162 112.907 108.800 -0.091 0.000 2.509 540 G HA2 -0.199 3.761 3.960 0.001 0.000 0.218 540 G HA3 -0.199 3.761 3.960 0.001 0.000 0.218 540 G C 0.938 175.815 174.900 -0.038 0.000 1.124 540 G CA 0.053 45.120 45.100 -0.055 0.000 0.776 540 G HN 0.505 nan 8.290 nan 0.000 0.547 541 N N 0.228 118.903 118.700 -0.041 0.000 2.314 541 N HA 0.142 4.882 4.740 0.001 0.000 0.200 541 N C 0.146 175.651 175.510 -0.008 0.000 1.135 541 N CA -0.093 52.943 53.050 -0.022 0.000 0.835 541 N CB 0.352 38.826 38.487 -0.021 0.000 0.989 541 N HN 0.268 nan 8.380 nan 0.000 0.478 542 L N 1.483 122.705 121.223 -0.001 0.000 2.397 542 L HA 0.109 4.449 4.340 0.001 0.000 0.271 542 L C 1.217 178.093 176.870 0.011 0.000 1.148 542 L CA -0.206 54.647 54.840 0.021 0.000 0.825 542 L CB 0.610 42.696 42.059 0.046 0.000 1.117 542 L HN 0.064 nan 8.230 nan 0.000 0.456 543 T N -0.982 113.578 114.554 0.010 0.000 2.816 543 T HA 0.162 4.512 4.350 0.001 0.000 0.282 543 T C 1.062 175.768 174.700 0.010 0.000 0.993 543 T CA -0.692 61.410 62.100 0.004 0.000 0.994 543 T CB 1.383 70.249 68.868 -0.003 0.000 1.025 543 T HN 0.659 nan 8.240 nan 0.000 0.529 544 R N 0.432 120.936 120.500 0.007 0.000 2.096 544 R HA -0.154 4.187 4.340 0.001 0.000 0.235 544 R C 1.858 178.167 176.300 0.014 0.000 1.127 544 R CA 1.937 58.043 56.100 0.009 0.000 0.968 544 R CB -0.388 29.916 30.300 0.007 0.000 0.861 544 R HN 0.825 nan 8.270 nan 0.000 0.440 545 E N 0.210 120.418 120.200 0.013 0.000 2.150 545 E HA -0.193 4.158 4.350 0.001 0.000 0.193 545 E C 1.740 178.364 176.600 0.038 0.000 0.985 545 E CA 1.443 57.855 56.400 0.019 0.000 0.814 545 E CB -0.187 29.516 29.700 0.005 0.000 0.752 545 E HN 0.229 nan 8.360 nan 0.000 0.466 546 M N 0.118 119.738 119.600 0.033 0.000 2.200 546 M HA 0.040 4.520 4.480 0.001 0.000 0.265 546 M C 1.740 178.087 176.300 0.079 0.000 1.066 546 M CA 1.317 56.655 55.300 0.063 0.000 1.127 546 M CB 0.038 32.665 32.600 0.044 0.000 1.379 546 M HN 0.070 nan 8.290 nan 0.000 0.420 547 I N -0.192 120.403 120.570 0.042 0.000 2.226 547 I HA -0.308 3.863 4.170 0.001 0.000 0.245 547 I C 1.982 178.088 176.117 -0.018 0.000 1.100 547 I CA 0.952 62.261 61.300 0.015 0.000 1.374 547 I CB -0.553 37.452 38.000 0.008 0.000 1.057 547 I HN 0.176 nan 8.210 nan 0.000 0.413 548 K N -0.089 120.310 120.400 -0.001 0.000 2.097 548 K HA -0.233 4.087 4.320 0.001 0.000 0.206 548 K C 2.015 178.595 176.600 -0.032 0.000 1.049 548 K CA 1.548 57.822 56.287 -0.022 0.000 0.933 548 K CB -0.894 31.612 32.500 0.010 0.000 0.717 548 K HN 0.429 nan 8.250 nan 0.000 0.442 549 H N 1.004 120.036 119.070 -0.062 0.000 2.321 549 H HA 0.032 4.588 4.556 0.001 0.000 0.300 549 H C 1.944 177.192 175.328 -0.134 0.000 1.087 549 H CA 1.582 57.587 56.048 -0.071 0.000 1.319 549 H CB -0.177 29.559 29.762 -0.043 0.000 1.379 549 H HN 0.015 nan 8.280 nan 0.000 0.501 550 L N 0.014 121.099 121.223 -0.231 0.000 2.093 550 L HA -0.110 4.231 4.340 0.001 0.000 0.208 550 L C 2.451 179.114 176.870 -0.347 0.000 1.085 550 L CA 1.533 56.179 54.840 -0.322 0.000 0.755 550 L CB -0.392 41.573 42.059 -0.155 0.000 0.904 550 L HN 0.439 nan 8.230 nan 0.000 0.435 551 E N -0.217 119.813 120.200 -0.283 0.000 2.077 551 E HA -0.256 4.094 4.350 0.001 0.000 0.193 551 E C 2.214 178.485 176.600 -0.548 0.000 0.989 551 E CA 0.849 57.017 56.400 -0.385 0.000 0.800 551 E CB 0.001 29.513 29.700 -0.313 0.000 0.746 551 E HN 0.177 nan 8.360 nan 0.000 0.452 552 R N 0.898 121.173 120.500 -0.376 0.000 2.081 552 R HA -0.107 4.233 4.340 0.001 0.000 0.235 552 R C 2.096 178.259 176.300 -0.229 0.000 1.131 552 R CA 1.544 57.497 56.100 -0.245 0.000 0.960 552 R CB -1.001 29.226 30.300 -0.121 0.000 0.856 552 R HN 0.205 nan 8.270 nan 0.000 0.436 553 C N 0.358 119.389 119.300 -0.449 0.000 2.429 553 C HA -0.053 4.407 4.460 0.001 0.000 0.277 553 C C 2.494 177.336 174.990 -0.247 0.000 1.262 553 C CA 1.080 59.720 59.018 -0.629 0.000 1.733 553 C CB -0.866 26.128 27.740 -1.243 0.000 2.010 553 C HN 0.634 nan 8.230 nan 0.000 0.483 554 E N -0.100 119.968 120.200 -0.221 0.000 2.077 554 E HA -0.220 4.130 4.350 0.001 0.000 0.193 554 E C 1.794 178.489 176.600 0.159 0.000 0.989 554 E CA 1.322 57.709 56.400 -0.021 0.000 0.800 554 E CB -0.235 29.432 29.700 -0.055 0.000 0.746 554 E HN 0.779 nan 8.360 nan 0.000 0.452 555 H N -0.643 118.441 119.070 0.022 0.000 2.387 555 H HA -0.023 4.534 4.556 0.001 0.000 0.299 555 H C 2.338 177.723 175.328 0.094 0.000 1.090 555 H CA 0.781 56.861 56.048 0.053 0.000 1.332 555 H CB 0.158 29.939 29.762 0.033 0.000 1.386 555 H HN 0.055 nan 8.280 nan 0.000 0.516 556 R N 0.335 120.980 120.500 0.241 0.000 2.115 556 R HA -0.066 4.275 4.340 0.001 0.000 0.230 556 R C 2.201 178.664 176.300 0.271 0.000 1.111 556 R CA 1.011 57.258 56.100 0.245 0.000 0.976 556 R CB -0.001 30.473 30.300 0.290 0.000 0.870 556 R HN 0.348 nan 8.270 nan 0.000 0.445 557 I N 0.210 120.949 120.570 0.281 0.000 2.286 557 I HA -0.235 3.936 4.170 0.001 0.000 0.245 557 I C 2.254 178.497 176.117 0.210 0.000 1.104 557 I CA 1.265 62.726 61.300 0.269 0.000 1.397 557 I CB -0.122 38.052 38.000 0.290 0.000 1.072 557 I HN 0.139 nan 8.210 nan 0.000 0.417 558 M N 0.425 120.134 119.600 0.182 0.000 2.159 558 M HA -0.211 4.270 4.480 0.001 0.000 0.263 558 M C 2.231 178.753 176.300 0.370 0.000 1.063 558 M CA 1.798 57.216 55.300 0.195 0.000 1.110 558 M CB -0.315 32.361 32.600 0.128 0.000 1.374 558 M HN 0.277 nan 8.290 nan 0.000 0.411 559 E N -0.839 119.514 120.200 0.254 0.000 2.230 559 E HA -0.088 4.262 4.350 0.001 0.000 0.192 559 E C 1.456 178.168 176.600 0.187 0.000 0.987 559 E CA 1.475 57.974 56.400 0.165 0.000 0.841 559 E CB 0.162 29.916 29.700 0.091 0.000 0.783 559 E HN 0.495 nan 8.360 nan 0.000 0.481 560 S N -0.218 115.672 115.700 0.316 0.000 3.718 560 S HA 0.077 4.547 4.470 0.001 0.000 0.238 560 S C 1.798 176.598 174.600 0.333 0.000 1.136 560 S CA -0.018 58.363 58.200 0.302 0.000 0.950 560 S CB -0.792 62.510 63.200 0.170 0.000 1.096 560 S HN 0.161 nan 8.310 nan 0.000 0.467 561 L N 2.404 123.782 121.223 0.260 0.000 2.127 561 L HA 0.104 4.444 4.340 0.001 0.000 0.211 561 L C 2.934 179.903 176.870 0.166 0.000 1.089 561 L CA 1.566 56.529 54.840 0.205 0.000 0.757 561 L CB -0.743 41.436 42.059 0.200 0.000 0.899 561 L HN 0.583 nan 8.230 nan 0.000 0.434 562 A N -1.204 121.681 122.820 0.109 0.000 2.168 562 A HA -0.112 4.209 4.320 0.001 0.000 0.215 562 A C 1.412 178.742 177.584 -0.423 0.000 1.152 562 A CA 0.561 52.513 52.037 -0.142 0.000 0.716 562 A CB -0.657 18.177 19.000 -0.276 0.000 0.794 562 A HN 0.601 nan 8.150 nan 0.000 0.465 563 W N -0.468 120.815 121.300 -0.028 0.000 3.132 563 W HA 0.435 5.096 4.660 0.001 0.000 0.364 563 W C 0.043 176.725 176.519 0.272 0.000 1.129 563 W CA -0.607 56.742 57.345 0.007 0.000 1.815 563 W CB -0.158 29.324 29.460 0.037 0.000 1.099 563 W HN -0.014 nan 8.180 nan 0.000 0.605 564 L N 1.129 122.560 121.223 0.347 0.000 2.452 564 L HA 0.146 4.487 4.340 0.001 0.000 0.267 564 L C 1.160 178.219 176.870 0.314 0.000 1.188 564 L CA -0.130 54.875 54.840 0.275 0.000 0.821 564 L CB 0.394 42.553 42.059 0.167 0.000 1.102 564 L HN -0.225 nan 8.230 nan 0.000 0.470 565 S N 1.484 117.288 115.700 0.174 0.000 2.558 565 S HA -0.004 4.466 4.470 0.001 0.000 0.288 565 S C 0.264 174.925 174.600 0.102 0.000 1.318 565 S CA -0.173 58.073 58.200 0.076 0.000 1.056 565 S CB 0.412 63.606 63.200 -0.011 0.000 0.853 565 S HN 0.838 nan 8.310 nan 0.000 0.505 566 D N -0.398 120.061 120.400 0.098 0.000 2.839 566 D HA -0.142 4.498 4.640 0.001 0.000 0.194 566 D C 0.167 176.543 176.300 0.125 0.000 0.988 566 D CA 1.133 55.186 54.000 0.089 0.000 1.009 566 D CB -1.382 39.451 40.800 0.054 0.000 1.067 566 D HN 0.550 nan 8.370 nan 0.000 0.444 567 S N 1.439 117.259 115.700 0.199 0.000 2.549 567 S HA 0.265 4.735 4.470 0.001 0.000 0.283 567 S C -1.157 173.447 174.600 0.007 0.000 1.320 567 S CA -0.776 57.476 58.200 0.087 0.000 1.058 567 S CB 1.434 64.625 63.200 -0.015 0.000 0.882 567 S HN -0.083 nan 8.310 nan 0.000 0.498 568 P HA -0.062 nan 4.420 nan 0.000 0.231 568 P C 1.556 178.632 177.300 -0.375 0.000 1.158 568 P CA 0.383 63.434 63.100 -0.082 0.000 0.763 568 P CB 0.053 31.802 31.700 0.081 0.000 0.805 569 L N -1.258 119.497 121.223 -0.780 0.000 1.994 569 L HA -0.164 4.176 4.340 0.001 0.000 0.208 569 L C 2.351 178.793 176.870 -0.712 0.000 1.071 569 L CA 1.835 55.957 54.840 -1.196 0.000 0.745 569 L CB -0.672 40.455 42.059 -1.554 0.000 0.892 569 L HN -0.104 nan 8.230 nan 0.000 0.431 570 F N 0.712 120.471 119.950 -0.319 0.000 2.161 570 F HA -0.247 4.280 4.527 0.000 0.000 0.300 570 F C 2.116 177.842 175.800 -0.123 0.000 1.089 570 F CA 1.636 59.537 58.000 -0.165 0.000 1.282 570 F CB -0.758 38.190 39.000 -0.087 0.000 1.010 570 F HN 0.226 nan 8.300 nan 0.000 0.485 571 D N -0.092 120.336 120.400 0.047 0.000 2.144 571 D HA -0.152 4.489 4.640 0.001 0.000 0.200 571 D C 2.089 178.376 176.300 -0.021 0.000 0.978 571 D CA 0.823 54.836 54.000 0.021 0.000 0.833 571 D CB -0.326 40.483 40.800 0.014 0.000 0.961 571 D HN 0.150 nan 8.370 nan 0.000 0.470 572 L N 0.222 121.387 121.223 -0.096 0.000 2.109 572 L HA 0.042 4.383 4.340 0.001 0.000 0.207 572 L C 1.767 178.593 176.870 -0.073 0.000 1.086 572 L CA 1.207 55.994 54.840 -0.089 0.000 0.760 572 L CB -0.196 41.776 42.059 -0.146 0.000 0.910 572 L HN 0.053 nan 8.230 nan 0.000 0.437 573 I N -0.389 120.119 120.570 -0.103 0.000 2.113 573 I HA -0.340 3.830 4.170 0.001 0.000 0.238 573 I C 2.413 178.533 176.117 0.006 0.000 1.070 573 I CA 1.530 62.802 61.300 -0.047 0.000 1.332 573 I CB -0.368 37.618 38.000 -0.024 0.000 1.044 573 I HN 0.212 nan 8.210 nan 0.000 0.402 574 K N 0.130 120.547 120.400 0.029 0.000 2.089 574 K HA -0.313 4.007 4.320 0.001 0.000 0.210 574 K C 2.148 178.762 176.600 0.022 0.000 1.048 574 K CA 1.898 58.206 56.287 0.036 0.000 0.926 574 K CB -0.260 32.267 32.500 0.044 0.000 0.714 574 K HN 0.193 nan 8.250 nan 0.000 0.448 575 Q N 0.538 120.347 119.800 0.015 0.000 2.230 575 Q HA -0.019 4.321 4.340 0.001 0.000 0.202 575 Q C 1.729 177.737 176.000 0.013 0.000 0.963 575 Q CA 1.513 57.324 55.803 0.014 0.000 0.866 575 Q CB 0.212 28.958 28.738 0.013 0.000 0.931 575 Q HN 0.151 nan 8.270 nan 0.000 0.452 576 S N -0.310 115.397 115.700 0.011 0.000 2.388 576 S HA 0.040 4.510 4.470 0.001 0.000 0.223 576 S C 0.844 175.453 174.600 0.016 0.000 1.034 576 S CA 0.428 58.636 58.200 0.013 0.000 0.963 576 S CB 0.029 63.235 63.200 0.009 0.000 0.827 576 S HN 0.294 nan 8.310 nan 0.000 0.481 577 K N 0.000 120.411 120.400 0.018 0.000 2.780 577 K HA 0.000 4.320 4.320 0.001 0.000 0.191 577 K CA 0.000 56.301 56.287 0.023 0.000 0.838 577 K CB 0.000 32.518 32.500 0.030 0.000 1.064 577 K HN 0.000 nan 8.250 nan 0.000 0.543