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 2o0a_1_A DATA FIRST_RESID 351 DATA SEQUENCE ASTVEKELLR SRRLENSIIE QKGTMRCYAY VMEQNLPENL LFDYENGVIT DATA SEQUENCE QGLSEHVYKF NRVIPHLKVS EDKFFTQEYS VYHDMCLNQK KNFNLISLST DATA SEQUENCE TPHGSLRESL IKFLAEKDTI YQKQYVITLQ FVFLSDDEFS QDMLLDYXXX DATA SEQUENCE XXDSIKLKFE KHSISLDSKL VIIENGLEDL PLNFSCDXXX XXXXSGMGII DATA SEQUENCE KVQFFPRDSX XXXXXXPVPV DFYFIELNNL KSIEQFDKSI FKKXSCETPI DATA SEQUENCE ALVLKKLISD TKSFFLLNLN DSKNVNKLLT ISEEVQTQLC 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 351 A HA 0.000 nan 4.320 nan 0.000 0.244 351 A C 0.000 177.587 177.584 0.005 0.000 1.274 351 A CA 0.000 52.039 52.037 0.004 0.000 0.836 351 A CB 0.000 19.003 19.000 0.005 0.000 0.831 352 S N 0.539 116.242 115.700 0.005 0.000 2.580 352 S HA 0.348 4.818 4.470 0.001 0.000 0.266 352 S C 1.228 175.832 174.600 0.006 0.000 1.354 352 S CA 0.759 58.962 58.200 0.005 0.000 1.008 352 S CB 0.430 63.633 63.200 0.005 0.000 0.898 352 S HN 1.134 nan 8.310 nan 0.000 0.555 353 T N 1.238 115.796 114.554 0.007 0.000 2.684 353 T HA -0.151 4.200 4.350 0.001 0.000 0.267 353 T C 1.802 176.508 174.700 0.010 0.000 1.036 353 T CA 1.372 63.477 62.100 0.008 0.000 1.148 353 T CB -0.604 68.269 68.868 0.009 0.000 0.863 353 T HN 0.538 nan 8.240 nan 0.000 0.436 354 V N 1.481 121.401 119.914 0.009 0.000 2.343 354 V HA -0.152 3.968 4.120 0.001 0.000 0.247 354 V C 2.540 178.640 176.094 0.010 0.000 1.051 354 V CA 1.796 64.102 62.300 0.010 0.000 1.036 354 V CB -0.405 31.422 31.823 0.008 0.000 0.654 354 V HN 0.394 nan 8.190 nan 0.000 0.451 355 E N -0.046 120.158 120.200 0.008 0.000 2.106 355 E HA -0.213 4.137 4.350 0.001 0.000 0.192 355 E C 2.234 178.840 176.600 0.010 0.000 0.984 355 E CA 1.248 57.653 56.400 0.008 0.000 0.806 355 E CB -0.209 29.495 29.700 0.006 0.000 0.750 355 E HN 0.624 nan 8.360 nan 0.000 0.458 356 K N 0.813 121.219 120.400 0.010 0.000 2.026 356 K HA -0.135 4.185 4.320 0.001 0.000 0.208 356 K C 2.146 178.754 176.600 0.014 0.000 1.048 356 K CA 1.238 57.531 56.287 0.011 0.000 0.929 356 K CB -0.030 32.476 32.500 0.009 0.000 0.713 356 K HN 0.131 nan 8.250 nan 0.000 0.439 357 E N 0.682 120.891 120.200 0.015 0.000 2.106 357 E HA -0.154 4.197 4.350 0.001 0.000 0.192 357 E C 2.100 178.714 176.600 0.023 0.000 0.984 357 E CA 0.781 57.192 56.400 0.019 0.000 0.806 357 E CB -0.044 29.668 29.700 0.020 0.000 0.750 357 E HN 0.227 nan 8.360 nan 0.000 0.458 358 L N 0.549 121.785 121.223 0.020 0.000 2.017 358 L HA -0.215 4.125 4.340 0.001 0.000 0.208 358 L C 2.589 179.473 176.870 0.023 0.000 1.073 358 L CA 0.692 55.546 54.840 0.023 0.000 0.745 358 L CB -0.363 41.705 42.059 0.015 0.000 0.894 358 L HN 0.182 nan 8.230 nan 0.000 0.432 359 L N -0.018 121.216 121.223 0.018 0.000 2.017 359 L HA -0.226 4.114 4.340 0.001 0.000 0.208 359 L C 2.753 179.637 176.870 0.022 0.000 1.073 359 L CA 1.703 56.554 54.840 0.018 0.000 0.745 359 L CB -0.548 41.520 42.059 0.015 0.000 0.894 359 L HN 0.126 nan 8.230 nan 0.000 0.432 360 R N -1.161 119.353 120.500 0.022 0.000 2.073 360 R HA -0.180 4.160 4.340 0.001 0.000 0.234 360 R C 2.490 178.808 176.300 0.030 0.000 1.134 360 R CA 1.684 57.797 56.100 0.023 0.000 0.952 360 R CB -0.502 29.810 30.300 0.020 0.000 0.850 360 R HN 0.506 nan 8.270 nan 0.000 0.433 361 S N -0.046 115.674 115.700 0.034 0.000 2.356 361 S HA -0.084 4.386 4.470 0.001 0.000 0.223 361 S C 1.939 176.572 174.600 0.055 0.000 1.032 361 S CA 0.930 59.156 58.200 0.044 0.000 1.005 361 S CB -0.094 63.135 63.200 0.048 0.000 0.867 361 S HN 0.330 nan 8.310 nan 0.000 0.449 362 R N 1.026 121.558 120.500 0.054 0.000 2.115 362 R HA 0.107 4.448 4.340 0.001 0.000 0.230 362 R C 2.422 178.761 176.300 0.065 0.000 1.111 362 R CA 0.920 57.061 56.100 0.067 0.000 0.976 362 R CB -0.740 29.589 30.300 0.049 0.000 0.870 362 R HN 0.483 nan 8.270 nan 0.000 0.445 363 R N 0.331 120.859 120.500 0.047 0.000 2.075 363 R HA 0.008 4.349 4.340 0.001 0.000 0.232 363 R C 2.443 178.770 176.300 0.046 0.000 1.126 363 R CA 1.038 57.163 56.100 0.041 0.000 0.963 363 R CB -0.361 29.956 30.300 0.028 0.000 0.858 363 R HN 0.147 nan 8.270 nan 0.000 0.435 364 L N 0.520 121.769 121.223 0.044 0.000 2.093 364 L HA -0.163 4.177 4.340 0.001 0.000 0.208 364 L C 2.169 179.072 176.870 0.054 0.000 1.085 364 L CA 1.383 56.249 54.840 0.043 0.000 0.755 364 L CB -0.348 41.733 42.059 0.037 0.000 0.904 364 L HN 0.246 nan 8.230 nan 0.000 0.435 365 E N 0.010 120.250 120.200 0.068 0.000 2.077 365 E HA -0.256 4.095 4.350 0.001 0.000 0.193 365 E C 1.842 178.500 176.600 0.095 0.000 0.989 365 E CA 1.492 57.941 56.400 0.082 0.000 0.800 365 E CB -0.142 29.623 29.700 0.108 0.000 0.746 365 E HN 0.389 nan 8.360 nan 0.000 0.452 366 N N 0.155 118.920 118.700 0.108 0.000 2.166 366 N HA -0.123 4.618 4.740 0.001 0.000 0.186 366 N C 1.645 177.210 175.510 0.092 0.000 1.019 366 N CA 1.427 54.551 53.050 0.123 0.000 0.856 366 N CB 0.067 38.627 38.487 0.122 0.000 0.993 366 N HN -0.087 nan 8.380 nan 0.000 0.426 367 S N -0.140 115.599 115.700 0.066 0.000 2.368 367 S HA -0.003 4.468 4.470 0.001 0.000 0.224 367 S C 1.898 176.528 174.600 0.049 0.000 1.029 367 S CA 0.804 59.033 58.200 0.050 0.000 0.988 367 S CB -0.228 62.994 63.200 0.036 0.000 0.838 367 S HN 0.349 nan 8.310 nan 0.000 0.462 368 I N 1.220 121.820 120.570 0.049 0.000 2.226 368 I HA -0.175 3.996 4.170 0.001 0.000 0.245 368 I C 1.993 178.138 176.117 0.046 0.000 1.100 368 I CA 1.141 62.465 61.300 0.041 0.000 1.374 368 I CB -0.387 37.635 38.000 0.036 0.000 1.057 368 I HN 0.240 nan 8.210 nan 0.000 0.413 369 I N 0.360 120.966 120.570 0.060 0.000 2.226 369 I HA -0.262 3.908 4.170 0.001 0.000 0.245 369 I C 2.596 178.758 176.117 0.075 0.000 1.100 369 I CA 1.234 62.575 61.300 0.067 0.000 1.374 369 I CB -0.383 37.673 38.000 0.094 0.000 1.057 369 I HN 0.223 nan 8.210 nan 0.000 0.413 370 E N 0.528 120.776 120.200 0.080 0.000 2.051 370 E HA -0.222 4.129 4.350 0.001 0.000 0.192 370 E C 2.222 178.856 176.600 0.056 0.000 0.991 370 E CA 1.124 57.568 56.400 0.074 0.000 0.799 370 E CB -0.314 29.424 29.700 0.064 0.000 0.748 370 E HN 0.495 nan 8.360 nan 0.000 0.449 371 Q N 0.483 120.311 119.800 0.045 0.000 2.124 371 Q HA -0.091 4.249 4.340 0.001 0.000 0.202 371 Q C 1.710 177.730 176.000 0.034 0.000 0.977 371 Q CA 1.109 56.933 55.803 0.035 0.000 0.850 371 Q CB -0.156 28.599 28.738 0.029 0.000 0.901 371 Q HN 0.268 nan 8.270 nan 0.000 0.429 372 K N -0.636 119.786 120.400 0.036 0.000 2.404 372 K HA 0.148 4.468 4.320 0.001 0.000 0.194 372 K C 0.696 177.318 176.600 0.037 0.000 1.023 372 K CA 0.418 56.724 56.287 0.030 0.000 1.094 372 K CB 0.432 32.945 32.500 0.022 0.000 0.841 372 K HN 0.291 nan 8.250 nan 0.000 0.523 373 G N 2.591 111.421 108.800 0.051 0.000 2.283 373 G HA2 -0.268 3.693 3.960 0.001 0.000 0.280 373 G HA3 -0.268 3.693 3.960 0.001 0.000 0.280 373 G C 0.047 174.987 174.900 0.068 0.000 1.029 373 G CA 0.526 45.664 45.100 0.063 0.000 0.840 373 G HN 0.269 nan 8.290 nan 0.000 0.505 374 T N 0.378 114.969 114.554 0.062 0.000 2.907 374 T HA 0.463 4.814 4.350 0.001 0.000 0.298 374 T C 0.652 175.401 174.700 0.083 0.000 1.017 374 T CA 0.049 62.180 62.100 0.052 0.000 1.118 374 T CB 1.410 70.293 68.868 0.025 0.000 0.948 374 T HN 0.414 nan 8.240 nan 0.000 0.531 375 M N 3.609 123.260 119.600 0.084 0.000 2.143 375 M HA 0.228 4.708 4.480 0.001 0.000 0.348 375 M C 0.069 176.438 176.300 0.115 0.000 1.375 375 M CA -0.240 55.144 55.300 0.141 0.000 1.124 375 M CB -0.081 32.607 32.600 0.147 0.000 1.669 375 M HN 0.395 nan 8.290 nan 0.000 0.469 376 R N 3.684 124.271 120.500 0.144 0.000 2.449 376 R HA 0.298 4.638 4.340 0.001 0.000 0.296 376 R C -0.930 175.441 176.300 0.118 0.000 1.047 376 R CA 0.059 56.180 56.100 0.035 0.000 1.018 376 R CB 0.240 30.472 30.300 -0.114 0.000 0.962 376 R HN 0.780 nan 8.270 nan 0.000 0.428 377 C N 5.477 124.783 119.300 0.010 0.000 2.620 377 C HA 0.438 4.899 4.460 0.001 0.000 0.356 377 C C -1.431 173.658 174.990 0.165 0.000 1.082 377 C CA -0.740 58.393 59.018 0.192 0.000 1.293 377 C CB -0.020 27.793 27.740 0.122 0.000 1.836 377 C HN 0.833 nan 8.230 nan 0.000 0.453 378 Y N 3.404 123.846 120.300 0.237 0.000 2.429 378 Y HA 0.668 5.218 4.550 0.000 0.000 0.342 378 Y C 0.509 176.501 175.900 0.153 0.000 1.004 378 Y CA -0.475 57.763 58.100 0.230 0.000 1.075 378 Y CB 1.880 40.469 38.460 0.216 0.000 1.214 378 Y HN 0.846 nan 8.280 nan 0.000 0.455 379 A N 2.798 125.581 122.820 -0.061 0.000 2.288 379 A HA 0.523 4.843 4.320 0.001 0.000 0.320 379 A C -2.025 175.613 177.584 0.089 0.000 1.217 379 A CA -0.485 51.378 52.037 -0.289 0.000 0.840 379 A CB 0.319 18.652 19.000 -1.112 0.000 1.179 379 A HN 0.607 nan 8.150 nan 0.000 0.504 380 Y N 3.817 124.110 120.300 -0.012 0.000 2.388 380 Y HA 0.493 5.043 4.550 0.001 0.000 0.328 380 Y C -0.371 175.535 175.900 0.010 0.000 0.963 380 Y CA -1.625 56.489 58.100 0.023 0.000 1.240 380 Y CB 1.429 39.855 38.460 -0.057 0.000 1.118 380 Y HN 0.765 nan 8.280 nan 0.000 0.484 381 V N 4.641 124.641 119.914 0.142 0.000 2.680 381 V HA 0.592 4.713 4.120 0.001 0.000 0.309 381 V C -0.501 175.535 176.094 -0.097 0.000 1.052 381 V CA -1.032 61.264 62.300 -0.007 0.000 0.908 381 V CB 2.216 34.057 31.823 0.031 0.000 1.001 381 V HN 0.627 nan 8.190 nan 0.000 0.431 382 M N 3.088 122.595 119.600 -0.155 0.000 2.628 382 M HA 0.336 4.816 4.480 0.001 0.000 0.327 382 M C 1.081 177.296 176.300 -0.142 0.000 1.223 382 M CA 0.037 55.239 55.300 -0.163 0.000 1.221 382 M CB 0.325 32.790 32.600 -0.224 0.000 1.202 382 M HN 1.110 nan 8.290 nan 0.000 0.473 383 E N 2.324 122.394 120.200 -0.216 0.000 2.130 383 E HA -0.248 4.102 4.350 0.001 0.000 0.196 383 E C 1.722 178.275 176.600 -0.080 0.000 0.998 383 E CA 1.678 57.901 56.400 -0.295 0.000 0.806 383 E CB 0.359 29.795 29.700 -0.441 0.000 0.738 383 E HN 0.660 nan 8.360 nan 0.000 0.459 384 Q N 0.164 119.926 119.800 -0.064 0.000 2.364 384 Q HA -0.133 4.207 4.340 0.001 0.000 0.207 384 Q C 0.528 176.519 176.000 -0.015 0.000 0.970 384 Q CA 1.091 56.880 55.803 -0.024 0.000 0.888 384 Q CB -0.117 28.605 28.738 -0.026 0.000 0.951 384 Q HN 0.229 nan 8.270 nan 0.000 0.469 385 N N 0.134 118.815 118.700 -0.031 0.000 2.214 385 N HA 0.314 5.055 4.740 0.001 0.000 0.214 385 N C -0.365 175.144 175.510 -0.000 0.000 1.132 385 N CA 0.047 53.081 53.050 -0.027 0.000 0.856 385 N CB 0.776 39.226 38.487 -0.061 0.000 1.020 385 N HN 0.184 nan 8.380 nan 0.000 0.509 386 L N 0.502 121.750 121.223 0.041 0.000 2.313 386 L HA 0.547 4.887 4.340 0.001 0.000 0.268 386 L C -2.104 174.830 176.870 0.107 0.000 1.010 386 L CA -2.117 52.780 54.840 0.095 0.000 0.814 386 L CB 1.302 43.487 42.059 0.211 0.000 1.304 386 L HN -0.236 nan 8.230 nan 0.000 0.441 387 P HA 0.024 nan 4.420 nan 0.000 0.266 387 P C -0.101 177.254 177.300 0.093 0.000 1.195 387 P CA 0.021 63.161 63.100 0.067 0.000 0.768 387 P CB 0.500 32.222 31.700 0.036 0.000 0.838 388 E N 1.803 122.046 120.200 0.071 0.000 2.268 388 E HA -0.175 4.176 4.350 0.001 0.000 0.195 388 E C 1.259 177.897 176.600 0.062 0.000 0.995 388 E CA 0.810 57.258 56.400 0.080 0.000 0.836 388 E CB -0.199 29.535 29.700 0.057 0.000 0.763 388 E HN 0.525 nan 8.360 nan 0.000 0.491 389 N N 0.865 119.585 118.700 0.034 0.000 2.398 389 N HA -0.063 4.677 4.740 0.001 0.000 0.188 389 N C 0.420 175.912 175.510 -0.030 0.000 1.122 389 N CA 0.149 53.204 53.050 0.008 0.000 0.866 389 N CB -0.013 38.478 38.487 0.006 0.000 0.970 389 N HN 0.109 nan 8.380 nan 0.000 0.462 390 L N 1.497 122.688 121.223 -0.052 0.000 2.367 390 L HA 0.152 4.492 4.340 0.001 0.000 0.275 390 L C -0.377 176.286 176.870 -0.345 0.000 1.129 390 L CA -0.417 54.289 54.840 -0.224 0.000 0.839 390 L CB 0.734 42.626 42.059 -0.279 0.000 1.133 390 L HN 0.015 nan 8.230 nan 0.000 0.453 391 L N 4.910 125.890 121.223 -0.406 0.000 2.307 391 L HA 0.454 4.794 4.340 0.001 0.000 0.284 391 L C -0.452 176.098 176.870 -0.533 0.000 1.023 391 L CA -0.075 54.586 54.840 -0.299 0.000 0.810 391 L CB 1.082 43.065 42.059 -0.126 0.000 1.231 391 L HN 0.298 nan 8.230 nan 0.000 0.423 392 F N 1.633 121.501 119.950 -0.137 0.000 2.426 392 F HA 0.306 4.833 4.527 0.000 0.000 0.348 392 F C 0.471 176.049 175.800 -0.371 0.000 1.124 392 F CA -0.762 57.028 58.000 -0.350 0.000 1.008 392 F CB 1.632 40.241 39.000 -0.653 0.000 1.139 392 F HN 0.347 nan 8.300 nan 0.000 0.452 393 D N 3.052 123.367 120.400 -0.142 0.000 2.473 393 D HA 0.138 4.778 4.640 0.001 0.000 0.226 393 D C 0.190 176.468 176.300 -0.037 0.000 1.089 393 D CA -0.271 53.696 54.000 -0.055 0.000 0.883 393 D CB 0.350 41.152 40.800 0.003 0.000 1.029 393 D HN 0.412 nan 8.370 nan 0.000 0.517 394 Y N 1.297 121.684 120.300 0.146 0.000 2.516 394 Y HA 0.014 4.564 4.550 0.000 0.000 0.291 394 Y C 2.155 178.114 175.900 0.098 0.000 1.131 394 Y CA 0.419 58.593 58.100 0.123 0.000 1.281 394 Y CB 0.292 38.812 38.460 0.100 0.000 1.013 394 Y HN 0.385 nan 8.280 nan 0.000 0.554 395 E N 0.046 120.372 120.200 0.209 0.000 2.112 395 E HA -0.086 4.264 4.350 0.001 0.000 0.190 395 E C 0.828 177.494 176.600 0.109 0.000 0.979 395 E CA 0.955 57.440 56.400 0.142 0.000 0.814 395 E CB -0.177 29.589 29.700 0.109 0.000 0.762 395 E HN 0.607 nan 8.360 nan 0.000 0.460 396 N N -1.050 117.707 118.700 0.094 0.000 2.205 396 N HA 0.145 4.885 4.740 0.001 0.000 0.201 396 N C 0.341 175.898 175.510 0.078 0.000 1.128 396 N CA 0.452 53.544 53.050 0.070 0.000 0.867 396 N CB 1.471 39.986 38.487 0.048 0.000 0.996 396 N HN 0.091 nan 8.380 nan 0.000 0.503 397 G N 0.926 109.791 108.800 0.107 0.000 2.289 397 G HA2 -0.210 3.750 3.960 0.001 0.000 0.280 397 G HA3 -0.210 3.750 3.960 0.001 0.000 0.280 397 G C -0.587 174.423 174.900 0.184 0.000 1.089 397 G CA -0.061 45.126 45.100 0.146 0.000 0.939 397 G HN 0.141 nan 8.290 nan 0.000 0.499 398 V N 0.757 120.749 119.914 0.130 0.000 2.656 398 V HA 0.706 4.826 4.120 0.001 0.000 0.307 398 V C 0.411 176.559 176.094 0.089 0.000 1.051 398 V CA -0.917 61.460 62.300 0.129 0.000 0.893 398 V CB 2.130 33.982 31.823 0.049 0.000 0.999 398 V HN 0.355 nan 8.190 nan 0.000 0.426 399 I N 3.091 123.758 120.570 0.162 0.000 2.389 399 I HA 0.488 4.658 4.170 0.001 0.000 0.288 399 I C -0.168 175.990 176.117 0.068 0.000 0.999 399 I CA -0.157 61.138 61.300 -0.009 0.000 1.129 399 I CB 2.111 40.125 38.000 0.024 0.000 1.288 399 I HN 0.531 nan 8.210 nan 0.000 0.444 400 T N 5.260 119.773 114.554 -0.069 0.000 2.792 400 T HA 0.296 4.647 4.350 0.001 0.000 0.280 400 T C -0.322 174.367 174.700 -0.019 0.000 0.990 400 T CA -0.608 61.492 62.100 -0.000 0.000 0.960 400 T CB 1.337 70.181 68.868 -0.040 0.000 0.939 400 T HN 0.466 nan 8.240 nan 0.000 0.439 401 Q N 1.467 121.317 119.800 0.083 0.000 2.296 401 Q HA 0.291 4.631 4.340 0.001 0.000 0.263 401 Q C 1.437 177.449 176.000 0.020 0.000 1.026 401 Q CA -0.334 55.503 55.803 0.057 0.000 0.912 401 Q CB 0.850 29.671 28.738 0.137 0.000 1.198 401 Q HN 0.968 nan 8.270 nan 0.000 0.407 402 G N 3.113 111.909 108.800 -0.008 0.000 2.471 402 G HA2 -0.164 3.797 3.960 0.001 0.000 0.219 402 G HA3 -0.164 3.797 3.960 0.001 0.000 0.219 402 G C 0.996 175.897 174.900 0.001 0.000 1.125 402 G CA 0.568 45.663 45.100 -0.009 0.000 0.775 402 G HN 0.513 nan 8.290 nan 0.000 0.548 403 L N 0.585 121.814 121.223 0.009 0.000 2.362 403 L HA 0.096 4.437 4.340 0.001 0.000 0.204 403 L C 3.030 179.908 176.870 0.014 0.000 1.060 403 L CA 1.006 55.852 54.840 0.010 0.000 0.827 403 L CB -0.264 41.801 42.059 0.010 0.000 1.027 403 L HN 0.311 nan 8.230 nan 0.000 0.474 404 S N -0.466 115.252 115.700 0.030 0.000 2.453 404 S HA -0.129 4.342 4.470 0.001 0.000 0.231 404 S C 0.870 175.486 174.600 0.027 0.000 1.005 404 S CA 0.694 58.919 58.200 0.042 0.000 0.949 404 S CB -0.123 63.127 63.200 0.082 0.000 0.774 404 S HN 0.484 nan 8.310 nan 0.000 0.510 405 E N -0.609 119.603 120.200 0.020 0.000 3.286 405 E HA -0.272 4.079 4.350 0.001 0.000 0.292 405 E C -0.016 176.564 176.600 -0.033 0.000 0.928 405 E CA 0.803 57.195 56.400 -0.013 0.000 0.982 405 E CB -2.336 27.343 29.700 -0.036 0.000 1.500 405 E HN 0.910 nan 8.360 nan 0.000 0.441 406 H N -0.171 118.844 119.070 -0.093 0.000 2.722 406 H HA 0.311 4.867 4.556 0.001 0.000 0.328 406 H C -0.328 174.813 175.328 -0.311 0.000 1.067 406 H CA -0.343 55.571 56.048 -0.224 0.000 1.447 406 H CB 0.675 30.290 29.762 -0.244 0.000 1.469 406 H HN -0.113 nan 8.280 nan 0.000 0.544 407 V N 6.964 126.729 119.914 -0.249 0.000 2.383 407 V HA 0.095 4.216 4.120 0.001 0.000 0.275 407 V C -0.808 175.124 176.094 -0.270 0.000 1.036 407 V CA -0.353 61.841 62.300 -0.176 0.000 0.889 407 V CB 0.250 31.973 31.823 -0.167 0.000 0.985 407 V HN 0.677 nan 8.190 nan 0.000 0.459 408 Y N 3.949 124.293 120.300 0.075 0.000 2.328 408 Y HA 0.510 5.060 4.550 0.001 0.000 0.333 408 Y C 0.473 176.333 175.900 -0.066 0.000 0.958 408 Y CA -0.743 57.341 58.100 -0.026 0.000 1.167 408 Y CB 1.362 39.828 38.460 0.009 0.000 1.151 408 Y HN 0.491 nan 8.280 nan 0.000 0.470 409 K N 3.360 123.692 120.400 -0.113 0.000 2.118 409 K HA 0.697 5.017 4.320 0.001 0.000 0.254 409 K C -1.380 174.972 176.600 -0.413 0.000 0.961 409 K CA -0.683 55.544 56.287 -0.100 0.000 0.876 409 K CB 1.497 33.945 32.500 -0.087 0.000 1.077 409 K HN 0.433 nan 8.250 nan 0.000 0.440 410 F N -0.218 119.715 119.950 -0.027 0.000 2.643 410 F HA 0.204 4.731 4.527 0.000 0.000 0.314 410 F C 1.106 176.787 175.800 -0.197 0.000 1.096 410 F CA -0.882 57.060 58.000 -0.096 0.000 0.953 410 F CB 1.556 40.528 39.000 -0.047 0.000 1.345 410 F HN 0.506 nan 8.300 nan 0.000 0.468 411 N N 0.156 118.719 118.700 -0.229 0.000 2.149 411 N HA -0.104 4.636 4.740 0.001 0.000 0.188 411 N C -0.001 175.339 175.510 -0.283 0.000 1.019 411 N CA 1.150 53.955 53.050 -0.409 0.000 0.857 411 N CB 0.153 38.140 38.487 -0.834 0.000 0.997 411 N HN 0.373 nan 8.380 nan 0.000 0.426 412 R N -0.399 119.939 120.500 -0.271 0.000 2.629 412 R HA 0.376 4.716 4.340 0.001 0.000 0.266 412 R C -2.190 174.208 176.300 0.164 0.000 1.051 412 R CA -0.472 55.671 56.100 0.072 0.000 0.895 412 R CB 1.331 31.780 30.300 0.249 0.000 1.246 412 R HN -0.217 nan 8.270 nan 0.000 0.459 413 V N 5.640 125.674 119.914 0.200 0.000 2.347 413 V HA 0.455 4.575 4.120 0.001 0.000 0.280 413 V C -0.122 176.198 176.094 0.377 0.000 1.021 413 V CA -0.463 61.956 62.300 0.199 0.000 0.847 413 V CB 1.361 33.267 31.823 0.139 0.000 0.990 413 V HN 0.570 nan 8.190 nan 0.000 0.444 414 I N 8.081 128.856 120.570 0.342 0.000 2.362 414 I HA 0.391 4.561 4.170 0.001 0.000 0.289 414 I C -2.356 173.964 176.117 0.338 0.000 0.994 414 I CA -2.049 59.439 61.300 0.314 0.000 1.158 414 I CB 2.489 40.637 38.000 0.246 0.000 1.315 414 I HN 0.419 nan 8.210 nan 0.000 0.451 415 P HA 0.137 nan 4.420 nan 0.000 0.287 415 P C 0.114 177.471 177.300 0.095 0.000 1.307 415 P CA -0.043 63.044 63.100 -0.022 0.000 0.777 415 P CB 0.794 32.182 31.700 -0.519 0.000 0.883 416 H N 4.359 123.441 119.070 0.022 0.000 2.456 416 H HA -0.130 4.426 4.556 0.001 0.000 0.296 416 H C 1.583 176.888 175.328 -0.038 0.000 1.079 416 H CA 1.708 57.735 56.048 -0.035 0.000 1.322 416 H CB -0.179 29.377 29.762 -0.342 0.000 1.388 416 H HN 0.278 nan 8.280 nan 0.000 0.538 417 L N -0.510 120.732 121.223 0.032 0.000 2.362 417 L HA 0.050 4.390 4.340 0.001 0.000 0.219 417 L C 1.997 178.835 176.870 -0.054 0.000 1.134 417 L CA 1.736 56.571 54.840 -0.009 0.000 0.807 417 L CB -0.344 41.698 42.059 -0.028 0.000 0.927 417 L HN 0.087 nan 8.230 nan 0.000 0.447 418 K N -0.189 120.166 120.400 -0.076 0.000 2.313 418 K HA 0.247 4.568 4.320 0.001 0.000 0.197 418 K C -0.269 176.296 176.600 -0.058 0.000 1.061 418 K CA 0.273 56.513 56.287 -0.078 0.000 0.980 418 K CB 0.646 33.075 32.500 -0.118 0.000 0.888 418 K HN 0.175 nan 8.250 nan 0.000 0.502 419 V N 3.073 122.963 119.914 -0.041 0.000 2.349 419 V HA 0.209 4.329 4.120 0.001 0.000 0.284 419 V C -0.333 175.719 176.094 -0.070 0.000 1.014 419 V CA -0.913 61.381 62.300 -0.010 0.000 0.826 419 V CB 0.923 32.776 31.823 0.049 0.000 1.009 419 V HN 0.383 nan 8.190 nan 0.000 0.431 420 S N 2.871 118.511 115.700 -0.100 0.000 2.596 420 S HA 0.202 4.672 4.470 0.001 0.000 0.260 420 S C 0.975 175.596 174.600 0.034 0.000 1.336 420 S CA -0.238 57.882 58.200 -0.134 0.000 0.993 420 S CB 0.939 64.118 63.200 -0.036 0.000 0.923 420 S HN 0.716 nan 8.310 nan 0.000 0.567 421 E N 0.586 120.851 120.200 0.108 0.000 2.110 421 E HA -0.168 4.182 4.350 0.001 0.000 0.193 421 E C 1.282 178.024 176.600 0.236 0.000 0.988 421 E CA 1.453 57.987 56.400 0.224 0.000 0.804 421 E CB -0.186 29.675 29.700 0.269 0.000 0.745 421 E HN 0.640 nan 8.360 nan 0.000 0.458 422 D N 0.632 121.151 120.400 0.197 0.000 2.117 422 D HA -0.167 4.473 4.640 0.001 0.000 0.197 422 D C 1.786 178.162 176.300 0.127 0.000 0.987 422 D CA 1.075 55.196 54.000 0.202 0.000 0.829 422 D CB -0.126 40.757 40.800 0.138 0.000 0.961 422 D HN 0.064 nan 8.370 nan 0.000 0.460 423 K N -0.347 120.089 120.400 0.059 0.000 2.148 423 K HA -0.125 4.195 4.320 0.001 0.000 0.204 423 K C 2.074 178.613 176.600 -0.102 0.000 1.050 423 K CA 0.375 56.658 56.287 -0.006 0.000 0.942 423 K CB -0.220 32.275 32.500 -0.008 0.000 0.724 423 K HN 0.022 nan 8.250 nan 0.000 0.446 424 F N 0.773 120.557 119.950 -0.277 0.000 2.091 424 F HA -0.248 4.280 4.527 0.001 0.000 0.299 424 F C 1.438 176.871 175.800 -0.611 0.000 1.103 424 F CA 1.663 59.332 58.000 -0.552 0.000 1.228 424 F CB -0.354 38.116 39.000 -0.884 0.000 0.984 424 F HN -0.037 nan 8.300 nan 0.000 0.477 425 F N 0.779 120.450 119.950 -0.466 0.000 2.113 425 F HA -0.128 4.399 4.527 0.000 0.000 0.297 425 F C 2.892 178.179 175.800 -0.856 0.000 1.103 425 F CA 1.909 59.376 58.000 -0.890 0.000 1.248 425 F CB -1.492 36.944 39.000 -0.940 0.000 0.999 425 F HN 0.102 nan 8.300 nan 0.000 0.475 426 T N -2.341 112.074 114.554 -0.233 0.000 2.904 426 T HA -0.196 4.155 4.350 0.001 0.000 0.267 426 T C 1.816 176.473 174.700 -0.071 0.000 1.059 426 T CA 1.469 63.561 62.100 -0.014 0.000 1.137 426 T CB -0.368 68.567 68.868 0.112 0.000 0.879 426 T HN 0.416 nan 8.240 nan 0.000 0.467 427 Q N -0.192 119.511 119.800 -0.162 0.000 2.304 427 Q HA 0.043 4.384 4.340 0.001 0.000 0.204 427 Q C 2.048 177.931 176.000 -0.195 0.000 0.936 427 Q CA 0.408 56.133 55.803 -0.131 0.000 0.878 427 Q CB 0.406 29.085 28.738 -0.098 0.000 0.983 427 Q HN 0.389 nan 8.270 nan 0.000 0.516 428 E N -0.694 119.268 120.200 -0.396 0.000 2.251 428 E HA -0.049 4.301 4.350 0.001 0.000 0.194 428 E C 1.047 177.347 176.600 -0.499 0.000 0.964 428 E CA 0.467 56.608 56.400 -0.432 0.000 0.868 428 E CB 0.219 29.580 29.700 -0.564 0.000 0.828 428 E HN 0.360 nan 8.360 nan 0.000 0.481 429 Y N 1.364 121.127 120.300 -0.895 0.000 2.524 429 Y HA 0.000 4.551 4.550 0.001 0.000 0.270 429 Y C 2.323 178.057 175.900 -0.277 0.000 1.094 429 Y CA 0.995 58.642 58.100 -0.755 0.000 1.276 429 Y CB 0.181 37.951 38.460 -1.149 0.000 1.130 429 Y HN -0.018 nan 8.280 nan 0.000 0.536 430 S N -0.980 114.581 115.700 -0.233 0.000 2.399 430 S HA -0.155 4.315 4.470 0.001 0.000 0.231 430 S C 1.857 176.471 174.600 0.023 0.000 1.022 430 S CA 1.406 59.619 58.200 0.021 0.000 0.983 430 S CB -1.140 62.185 63.200 0.209 0.000 0.803 430 S HN 0.192 nan 8.310 nan 0.000 0.480 431 V N 1.025 120.929 119.914 -0.017 0.000 2.295 431 V HA -0.157 3.964 4.120 0.001 0.000 0.246 431 V C 2.291 178.369 176.094 -0.026 0.000 1.049 431 V CA 2.089 64.390 62.300 0.003 0.000 1.024 431 V CB -1.183 30.659 31.823 0.032 0.000 0.648 431 V HN 0.650 nan 8.190 nan 0.000 0.447 432 Y N 1.157 121.360 120.300 -0.162 0.000 2.128 432 Y HA -0.333 4.217 4.550 0.000 0.000 0.284 432 Y C 2.693 178.371 175.900 -0.371 0.000 1.154 432 Y CA 2.373 60.363 58.100 -0.183 0.000 1.149 432 Y CB -0.728 37.692 38.460 -0.066 0.000 0.976 432 Y HN 0.491 nan 8.280 nan 0.000 0.505 433 H N -0.138 118.511 119.070 -0.700 0.000 2.319 433 H HA -0.154 4.402 4.556 0.001 0.000 0.299 433 H C 1.797 176.712 175.328 -0.688 0.000 1.092 433 H CA 2.440 58.013 56.048 -0.791 0.000 1.302 433 H CB -0.429 29.051 29.762 -0.470 0.000 1.373 433 H HN 0.366 nan 8.280 nan 0.000 0.497 434 D N 0.083 120.262 120.400 -0.370 0.000 2.117 434 D HA -0.181 4.459 4.640 0.001 0.000 0.197 434 D C 2.373 178.440 176.300 -0.388 0.000 0.987 434 D CA 1.300 55.127 54.000 -0.288 0.000 0.829 434 D CB -0.414 40.370 40.800 -0.025 0.000 0.961 434 D HN 0.502 nan 8.370 nan 0.000 0.460 435 M N 0.153 119.527 119.600 -0.377 0.000 2.086 435 M HA -0.190 4.290 4.480 0.001 0.000 0.261 435 M C 2.012 178.023 176.300 -0.482 0.000 1.067 435 M CA 1.482 56.583 55.300 -0.332 0.000 1.116 435 M CB -0.175 32.288 32.600 -0.229 0.000 1.348 435 M HN 0.066 nan 8.290 nan 0.000 0.407 436 C N 0.662 119.469 119.300 -0.823 0.000 2.429 436 C HA -0.135 4.325 4.460 0.001 0.000 0.277 436 C C 2.683 177.183 174.990 -0.816 0.000 1.262 436 C CA 0.722 59.151 59.018 -0.982 0.000 1.733 436 C CB -1.260 25.322 27.740 -1.931 0.000 2.010 436 C HN 0.620 nan 8.230 nan 0.000 0.483 437 L N 0.982 121.647 121.223 -0.929 0.000 2.017 437 L HA -0.156 4.184 4.340 0.001 0.000 0.208 437 L C 2.475 179.161 176.870 -0.307 0.000 1.073 437 L CA 1.905 56.370 54.840 -0.625 0.000 0.745 437 L CB -0.841 40.766 42.059 -0.752 0.000 0.894 437 L HN 0.400 nan 8.230 nan 0.000 0.432 438 N N 0.179 118.716 118.700 -0.271 0.000 2.104 438 N HA -0.235 4.505 4.740 0.001 0.000 0.190 438 N C 1.775 177.210 175.510 -0.126 0.000 1.024 438 N CA 1.484 54.446 53.050 -0.146 0.000 0.853 438 N CB 0.014 38.421 38.487 -0.132 0.000 1.008 438 N HN 0.324 nan 8.380 nan 0.000 0.424 439 Q N -0.147 119.552 119.800 -0.168 0.000 2.444 439 Q HA 0.104 4.445 4.340 0.001 0.000 0.206 439 Q C -0.398 175.542 176.000 -0.100 0.000 0.948 439 Q CA 0.133 55.864 55.803 -0.120 0.000 0.946 439 Q CB 0.257 28.920 28.738 -0.126 0.000 1.027 439 Q HN 0.272 nan 8.270 nan 0.000 0.513 440 K N 0.913 121.242 120.400 -0.120 0.000 3.096 440 K HA -0.185 4.135 4.320 0.001 0.000 0.266 440 K C -0.940 175.631 176.600 -0.048 0.000 1.043 440 K CA 0.653 56.896 56.287 -0.073 0.000 0.758 440 K CB -1.185 31.297 32.500 -0.029 0.000 1.260 440 K HN 0.139 nan 8.250 nan 0.000 0.481 441 K N 1.531 121.884 120.400 -0.078 0.000 2.265 441 K HA 0.214 4.534 4.320 0.001 0.000 0.267 441 K C -0.084 176.602 176.600 0.143 0.000 0.994 441 K CA -0.911 55.379 56.287 0.004 0.000 0.860 441 K CB 0.848 33.328 32.500 -0.033 0.000 1.099 441 K HN 0.080 nan 8.250 nan 0.000 0.448 442 N N 3.511 122.345 118.700 0.225 0.000 2.412 442 N HA 0.067 4.808 4.740 0.001 0.000 0.254 442 N C -0.386 175.430 175.510 0.510 0.000 1.232 442 N CA 0.602 53.876 53.050 0.373 0.000 0.880 442 N CB 0.109 38.784 38.487 0.314 0.000 1.076 442 N HN 0.444 nan 8.380 nan 0.000 0.458 443 F N -1.261 118.861 119.950 0.287 0.000 2.745 443 F HA 0.624 5.152 4.527 0.001 0.000 0.316 443 F C -0.896 175.212 175.800 0.514 0.000 1.155 443 F CA -1.414 56.796 58.000 0.350 0.000 0.937 443 F CB 1.468 40.582 39.000 0.191 0.000 1.361 443 F HN 0.465 nan 8.300 nan 0.000 0.472 444 N N 0.438 119.489 118.700 0.585 0.000 2.610 444 N HA 0.657 5.397 4.740 0.001 0.000 0.264 444 N C -2.459 173.423 175.510 0.620 0.000 1.348 444 N CA -0.860 52.392 53.050 0.337 0.000 0.819 444 N CB 2.228 40.807 38.487 0.153 0.000 1.521 444 N HN 0.983 nan 8.380 nan 0.000 0.497 445 L N 0.412 121.889 121.223 0.424 0.000 2.404 445 L HA 0.635 4.975 4.340 0.001 0.000 0.272 445 L C -1.761 175.241 176.870 0.219 0.000 0.980 445 L CA -0.610 54.514 54.840 0.474 0.000 0.836 445 L CB 0.918 43.355 42.059 0.631 0.000 1.238 445 L HN 0.751 nan 8.230 nan 0.000 0.408 446 I N 3.938 124.522 120.570 0.023 0.000 2.330 446 I HA 0.343 4.513 4.170 0.001 0.000 0.286 446 I C 0.011 176.119 176.117 -0.015 0.000 1.025 446 I CA -0.226 60.964 61.300 -0.184 0.000 1.197 446 I CB 1.559 39.200 38.000 -0.599 0.000 1.358 446 I HN 0.642 nan 8.210 nan 0.000 0.467 447 S N 7.276 122.960 115.700 -0.026 0.000 2.433 447 S HA 0.629 5.100 4.470 0.001 0.000 0.310 447 S C -0.707 173.916 174.600 0.039 0.000 1.097 447 S CA -0.541 57.708 58.200 0.080 0.000 1.103 447 S CB 0.472 63.759 63.200 0.145 0.000 0.992 447 S HN 0.346 nan 8.310 nan 0.000 0.469 448 L N 4.354 125.647 121.223 0.115 0.000 2.296 448 L HA 0.623 4.963 4.340 0.001 0.000 0.286 448 L C 0.059 177.001 176.870 0.121 0.000 1.023 448 L CA 0.263 55.167 54.840 0.107 0.000 0.812 448 L CB 1.633 43.781 42.059 0.149 0.000 1.223 448 L HN 0.612 nan 8.230 nan 0.000 0.421 449 S N -0.389 115.368 115.700 0.096 0.000 2.588 449 S HA 0.571 5.041 4.470 0.001 0.000 0.275 449 S C 0.413 175.035 174.600 0.036 0.000 1.130 449 S CA -0.303 57.936 58.200 0.066 0.000 0.855 449 S CB 1.997 65.261 63.200 0.108 0.000 1.116 449 S HN 0.696 nan 8.310 nan 0.000 0.472 450 T N -1.988 112.562 114.554 -0.006 0.000 3.040 450 T HA 0.296 4.647 4.350 0.001 0.000 0.266 450 T C 0.458 175.143 174.700 -0.025 0.000 1.005 450 T CA 0.095 62.193 62.100 -0.003 0.000 0.906 450 T CB -0.189 68.675 68.868 -0.005 0.000 1.082 450 T HN 0.708 nan 8.240 nan 0.000 0.531 451 T N -0.871 113.650 114.554 -0.055 0.000 2.901 451 T HA 0.652 5.002 4.350 0.001 0.000 0.293 451 T C -3.421 171.250 174.700 -0.049 0.000 1.084 451 T CA -2.362 59.698 62.100 -0.067 0.000 1.008 451 T CB 1.450 70.249 68.868 -0.116 0.000 1.170 451 T HN -0.259 nan 8.240 nan 0.000 0.509 452 P HA 0.110 nan 4.420 nan 0.000 0.261 452 P C -0.520 176.810 177.300 0.050 0.000 1.183 452 P CA 0.365 63.471 63.100 0.010 0.000 0.761 452 P CB -0.076 31.620 31.700 -0.006 0.000 0.785 453 H N 1.938 121.007 119.070 -0.002 0.000 2.674 453 H HA 0.220 4.776 4.556 0.001 0.000 0.235 453 H C 1.596 176.950 175.328 0.044 0.000 1.330 453 H CA -0.296 55.761 56.048 0.015 0.000 1.052 453 H CB 0.083 29.860 29.762 0.026 0.000 1.954 453 H HN 0.559 nan 8.280 nan 0.000 0.566 454 G N -0.047 108.836 108.800 0.138 0.000 2.450 454 G HA2 -0.319 3.642 3.960 0.001 0.000 0.220 454 G HA3 -0.319 3.642 3.960 0.001 0.000 0.220 454 G C 1.847 176.786 174.900 0.065 0.000 1.130 454 G CA 1.020 46.155 45.100 0.058 0.000 0.760 454 G HN 0.495 nan 8.290 nan 0.000 0.557 455 S N 0.321 116.094 115.700 0.121 0.000 2.399 455 S HA -0.059 4.412 4.470 0.001 0.000 0.231 455 S C 2.250 176.902 174.600 0.087 0.000 1.022 455 S CA 1.249 59.522 58.200 0.122 0.000 0.983 455 S CB -0.300 63.000 63.200 0.168 0.000 0.803 455 S HN 0.202 nan 8.310 nan 0.000 0.480 456 L N 1.910 123.110 121.223 -0.037 0.000 2.056 456 L HA 0.116 4.456 4.340 0.001 0.000 0.207 456 L C 2.795 179.664 176.870 -0.002 0.000 1.078 456 L CA 1.702 56.486 54.840 -0.094 0.000 0.749 456 L CB -0.687 41.025 42.059 -0.579 0.000 0.901 456 L HN 0.298 nan 8.230 nan 0.000 0.433 457 R N -0.420 120.081 120.500 0.002 0.000 2.083 457 R HA -0.246 4.094 4.340 0.001 0.000 0.237 457 R C 2.310 178.612 176.300 0.004 0.000 1.137 457 R CA 2.010 58.095 56.100 -0.024 0.000 0.951 457 R CB -0.350 29.924 30.300 -0.044 0.000 0.851 457 R HN 0.589 nan 8.270 nan 0.000 0.434 458 E N -0.202 120.042 120.200 0.074 0.000 2.058 458 E HA -0.177 4.174 4.350 0.001 0.000 0.194 458 E C 1.809 178.440 176.600 0.052 0.000 0.997 458 E CA 1.862 58.348 56.400 0.142 0.000 0.801 458 E CB -0.025 29.752 29.700 0.128 0.000 0.746 458 E HN 0.275 nan 8.360 nan 0.000 0.450 459 S N 0.603 116.330 115.700 0.046 0.000 2.382 459 S HA -0.158 4.312 4.470 0.001 0.000 0.228 459 S C 1.807 176.241 174.600 -0.277 0.000 1.027 459 S CA 0.975 59.205 58.200 0.051 0.000 0.991 459 S CB -0.316 63.053 63.200 0.281 0.000 0.823 459 S HN 0.287 nan 8.310 nan 0.000 0.469 460 L N 1.578 122.434 121.223 -0.612 0.000 1.994 460 L HA -0.046 4.295 4.340 0.001 0.000 0.208 460 L C 1.835 178.392 176.870 -0.521 0.000 1.071 460 L CA 1.677 55.808 54.840 -1.182 0.000 0.745 460 L CB -0.683 40.728 42.059 -1.079 0.000 0.892 460 L HN 0.138 nan 8.230 nan 0.000 0.431 461 I N -0.111 120.302 120.570 -0.262 0.000 2.286 461 I HA -0.252 3.918 4.170 0.001 0.000 0.248 461 I C 2.462 178.501 176.117 -0.129 0.000 1.115 461 I CA 1.301 62.505 61.300 -0.160 0.000 1.392 461 I CB -0.843 37.094 38.000 -0.105 0.000 1.065 461 I HN 0.291 nan 8.210 nan 0.000 0.418 462 K N -0.622 119.729 120.400 -0.083 0.000 2.057 462 K HA -0.207 4.113 4.320 0.001 0.000 0.207 462 K C 2.235 178.832 176.600 -0.005 0.000 1.049 462 K CA 1.530 57.799 56.287 -0.029 0.000 0.931 462 K CB -0.509 32.001 32.500 0.017 0.000 0.714 462 K HN 0.234 nan 8.250 nan 0.000 0.440 463 F N 2.074 121.918 119.950 -0.177 0.000 2.126 463 F HA -0.185 4.343 4.527 0.000 0.000 0.299 463 F C 1.713 177.481 175.800 -0.053 0.000 1.096 463 F CA 1.369 59.288 58.000 -0.135 0.000 1.255 463 F CB -0.172 38.650 39.000 -0.298 0.000 0.997 463 F HN -0.110 nan 8.300 nan 0.000 0.479 464 L N -0.533 120.494 121.223 -0.327 0.000 2.095 464 L HA 0.043 4.384 4.340 0.001 0.000 0.204 464 L C 2.126 178.974 176.870 -0.037 0.000 1.080 464 L CA 1.233 55.893 54.840 -0.301 0.000 0.759 464 L CB -0.678 41.270 42.059 -0.186 0.000 0.914 464 L HN 0.245 nan 8.230 nan 0.000 0.439 465 A N -2.128 120.654 122.820 -0.063 0.000 2.671 465 A HA 0.176 4.497 4.320 0.001 0.000 0.265 465 A C 0.216 177.776 177.584 -0.039 0.000 1.148 465 A CA -0.348 51.668 52.037 -0.034 0.000 0.977 465 A CB 0.237 19.187 19.000 -0.084 0.000 1.242 465 A HN 0.020 nan 8.150 nan 0.000 0.591 466 E N 0.781 120.958 120.200 -0.038 0.000 2.437 466 E HA -0.040 4.310 4.350 0.001 0.000 0.263 466 E C 0.738 177.324 176.600 -0.023 0.000 1.030 466 E CA 0.071 56.453 56.400 -0.030 0.000 0.934 466 E CB 0.610 30.299 29.700 -0.019 0.000 0.943 466 E HN 0.424 nan 8.360 nan 0.000 0.444 467 K N 1.435 121.822 120.400 -0.022 0.000 2.218 467 K HA -0.199 4.122 4.320 0.001 0.000 0.205 467 K C 0.707 177.292 176.600 -0.025 0.000 1.046 467 K CA 1.795 58.071 56.287 -0.020 0.000 0.933 467 K CB 0.189 32.678 32.500 -0.019 0.000 0.728 467 K HN 0.395 nan 8.250 nan 0.000 0.454 468 D N -0.307 120.074 120.400 -0.031 0.000 2.368 468 D HA -0.045 4.596 4.640 0.001 0.000 0.218 468 D C 0.149 176.407 176.300 -0.070 0.000 1.112 468 D CA -0.115 53.860 54.000 -0.042 0.000 0.834 468 D CB -0.215 40.566 40.800 -0.032 0.000 0.953 468 D HN 0.102 nan 8.370 nan 0.000 0.505 469 T N -2.095 112.412 114.554 -0.079 0.000 2.882 469 T HA 0.225 4.576 4.350 0.001 0.000 0.287 469 T C 1.229 175.789 174.700 -0.232 0.000 1.014 469 T CA -0.830 61.173 62.100 -0.161 0.000 1.049 469 T CB 1.475 70.273 68.868 -0.116 0.000 1.001 469 T HN -0.128 nan 8.240 nan 0.000 0.525 470 I N 1.313 121.612 120.570 -0.452 0.000 2.454 470 I HA -0.034 4.137 4.170 0.001 0.000 0.254 470 I C 1.488 177.384 176.117 -0.368 0.000 1.156 470 I CA 1.084 62.116 61.300 -0.448 0.000 1.433 470 I CB -0.816 36.863 38.000 -0.535 0.000 1.082 470 I HN 0.761 nan 8.210 nan 0.000 0.432 471 Y N -0.088 120.229 120.300 0.029 0.000 2.263 471 Y HA -0.127 4.424 4.550 0.000 0.000 0.292 471 Y C 2.532 178.584 175.900 0.254 0.000 1.130 471 Y CA 0.904 59.125 58.100 0.202 0.000 1.179 471 Y CB -1.103 37.452 38.460 0.157 0.000 0.998 471 Y HN 0.182 nan 8.280 nan 0.000 0.532 472 Q N 0.789 120.710 119.800 0.202 0.000 2.224 472 Q HA -0.145 4.195 4.340 0.001 0.000 0.203 472 Q C 1.842 177.885 176.000 0.070 0.000 0.970 472 Q CA 1.142 57.025 55.803 0.134 0.000 0.865 472 Q CB -0.201 28.571 28.738 0.056 0.000 0.922 472 Q HN 0.567 nan 8.270 nan 0.000 0.445 473 K N 0.278 120.683 120.400 0.008 0.000 2.155 473 K HA -0.116 4.204 4.320 0.001 0.000 0.203 473 K C 1.944 178.504 176.600 -0.067 0.000 1.052 473 K CA 0.975 57.239 56.287 -0.039 0.000 0.948 473 K CB 0.117 32.571 32.500 -0.077 0.000 0.728 473 K HN 0.258 nan 8.250 nan 0.000 0.448 474 Q N -1.115 118.630 119.800 -0.092 0.000 2.391 474 Q HA 0.086 4.426 4.340 0.001 0.000 0.211 474 Q C -0.405 175.295 176.000 -0.500 0.000 0.908 474 Q CA 0.432 56.027 55.803 -0.346 0.000 0.920 474 Q CB 0.558 28.980 28.738 -0.527 0.000 1.056 474 Q HN 0.180 nan 8.270 nan 0.000 0.523 475 Y N -1.007 119.373 120.300 0.133 0.000 2.553 475 Y HA 0.400 4.950 4.550 0.000 0.000 0.347 475 Y C -0.511 175.485 175.900 0.160 0.000 1.019 475 Y CA -1.336 56.879 58.100 0.192 0.000 1.032 475 Y CB 1.463 40.123 38.460 0.334 0.000 1.284 475 Y HN -0.349 nan 8.280 nan 0.000 0.466 476 V N 4.287 124.407 119.914 0.343 0.000 2.465 476 V HA 0.345 4.465 4.120 0.001 0.000 0.279 476 V C -0.132 176.115 176.094 0.255 0.000 1.045 476 V CA -0.457 61.980 62.300 0.229 0.000 0.938 476 V CB 0.816 32.723 31.823 0.139 0.000 0.986 476 V HN 0.520 nan 8.190 nan 0.000 0.467 477 I N 4.777 125.407 120.570 0.101 0.000 2.378 477 I HA 0.486 4.656 4.170 0.001 0.000 0.291 477 I C 0.352 176.423 176.117 -0.077 0.000 0.992 477 I CA -0.227 61.022 61.300 -0.084 0.000 1.154 477 I CB 2.135 40.033 38.000 -0.171 0.000 1.315 477 I HN 0.733 nan 8.210 nan 0.000 0.448 478 T N 4.510 119.006 114.554 -0.098 0.000 2.942 478 T HA 0.810 5.160 4.350 0.001 0.000 0.289 478 T C -0.821 173.804 174.700 -0.124 0.000 1.044 478 T CA -0.814 61.252 62.100 -0.056 0.000 1.023 478 T CB 2.336 71.240 68.868 0.062 0.000 1.123 478 T HN 0.504 nan 8.240 nan 0.000 0.512 479 L N 0.641 121.819 121.223 -0.075 0.000 2.455 479 L HA 0.586 4.927 4.340 0.001 0.000 0.264 479 L C -1.257 175.622 176.870 0.015 0.000 0.968 479 L CA -0.522 54.284 54.840 -0.056 0.000 0.827 479 L CB 2.202 44.214 42.059 -0.080 0.000 1.317 479 L HN 0.862 nan 8.230 nan 0.000 0.407 480 Q N 3.437 123.267 119.800 0.050 0.000 2.413 480 Q HA 0.585 4.925 4.340 0.001 0.000 0.276 480 Q C -1.805 174.346 176.000 0.253 0.000 1.099 480 Q CA -0.680 55.196 55.803 0.121 0.000 0.814 480 Q CB 3.310 32.090 28.738 0.070 0.000 1.379 480 Q HN 0.465 nan 8.270 nan 0.000 0.436 481 F N 2.101 122.103 119.950 0.086 0.000 2.730 481 F HA 0.511 5.038 4.527 0.001 0.000 0.335 481 F C -1.593 174.262 175.800 0.092 0.000 1.212 481 F CA -1.032 57.040 58.000 0.121 0.000 1.016 481 F CB 0.874 40.007 39.000 0.221 0.000 1.290 481 F HN 0.356 nan 8.300 nan 0.000 0.495 482 V N 3.022 123.095 119.914 0.265 0.000 3.074 482 V HA 0.748 4.868 4.120 0.001 0.000 0.314 482 V C -1.947 174.209 176.094 0.103 0.000 1.117 482 V CA -0.996 61.330 62.300 0.043 0.000 1.014 482 V CB 2.345 34.183 31.823 0.025 0.000 1.057 482 V HN 0.670 nan 8.190 nan 0.000 0.438 483 F N 2.507 122.385 119.950 -0.121 0.000 2.518 483 F HA 0.823 5.350 4.527 0.001 0.000 0.323 483 F C -1.292 174.487 175.800 -0.035 0.000 1.129 483 F CA -1.023 56.947 58.000 -0.051 0.000 0.920 483 F CB 1.868 40.836 39.000 -0.055 0.000 1.160 483 F HN 0.492 nan 8.300 nan 0.000 0.440 484 L N 4.787 125.627 121.223 -0.638 0.000 2.287 484 L HA 0.470 4.811 4.340 0.001 0.000 0.287 484 L C -0.052 176.459 176.870 -0.599 0.000 1.022 484 L CA -0.322 54.251 54.840 -0.444 0.000 0.814 484 L CB 1.261 43.160 42.059 -0.267 0.000 1.217 484 L HN 0.608 nan 8.230 nan 0.000 0.420 485 S N 1.022 116.613 115.700 -0.182 0.000 2.565 485 S HA 0.328 4.798 4.470 0.001 0.000 0.290 485 S C 0.834 175.452 174.600 0.030 0.000 1.150 485 S CA -0.646 57.560 58.200 0.010 0.000 1.058 485 S CB 0.820 64.250 63.200 0.383 0.000 1.032 485 S HN 0.736 nan 8.310 nan 0.000 0.510 486 D N 2.909 123.330 120.400 0.035 0.000 2.182 486 D HA -0.181 4.460 4.640 0.001 0.000 0.193 486 D C -0.111 176.222 176.300 0.056 0.000 0.999 486 D CA 1.404 55.426 54.000 0.036 0.000 0.850 486 D CB -1.270 39.555 40.800 0.043 0.000 0.994 486 D HN 0.495 nan 8.370 nan 0.000 0.450 487 D N 1.764 122.209 120.400 0.075 0.000 2.412 487 D HA 0.249 4.889 4.640 0.001 0.000 0.257 487 D C 0.389 176.765 176.300 0.126 0.000 1.217 487 D CA 0.712 54.761 54.000 0.082 0.000 0.897 487 D CB 0.443 41.285 40.800 0.070 0.000 1.132 487 D HN 0.200 nan 8.370 nan 0.000 0.493 488 E N 0.969 121.226 120.200 0.094 0.000 0.000 488 E HA 0.442 4.793 4.350 0.001 0.000 0.000 488 E C -1.358 nan 176.600 nan 0.000 0.000 488 E CA -0.724 55.734 56.400 0.098 0.000 0.000 488 E CB 1.361 31.096 29.700 0.059 0.000 0.000 488 E HN 0.250 nan 8.360 nan 0.000 0.000 489 F N 0.758 120.718 119.950 0.016 0.000 0.000 489 F HA 0.360 4.887 4.527 0.001 0.000 0.000 489 F C -1.825 173.989 175.800 0.024 0.000 0.000 489 F CA -0.132 57.890 58.000 0.037 0.000 0.000 489 F CB 1.079 40.129 39.000 0.084 0.000 0.000 489 F HN 0.459 nan 8.300 nan 0.000 0.000 490 S N 4.219 119.379 115.700 -0.899 0.000 2.546 490 S HA 0.748 5.218 4.470 0.001 0.000 0.274 490 S C -1.652 172.449 174.600 -0.832 0.000 1.121 490 S CA -0.697 57.121 58.200 -0.637 0.000 0.887 490 S CB 2.270 65.280 63.200 -0.317 0.000 1.094 490 S HN 0.974 nan 8.310 nan 0.000 0.474 491 Q N 0.866 120.450 119.800 -0.361 0.000 2.331 491 Q HA 0.372 4.712 4.340 0.001 0.000 0.272 491 Q C -2.093 173.843 176.000 -0.107 0.000 1.062 491 Q CA -0.489 55.196 55.803 -0.196 0.000 0.806 491 Q CB 1.952 30.732 28.738 0.069 0.000 1.312 491 Q HN 0.746 nan 8.270 nan 0.000 0.431 492 D N 4.666 125.005 120.400 -0.101 0.000 2.365 492 D HA 0.112 4.752 4.640 0.001 0.000 0.237 492 D C 0.686 176.928 176.300 -0.096 0.000 1.190 492 D CA -0.141 53.812 54.000 -0.079 0.000 0.867 492 D CB 0.944 41.712 40.800 -0.053 0.000 1.050 492 D HN 0.656 nan 8.370 nan 0.000 0.491 493 M N 3.555 123.028 119.600 -0.211 0.000 2.630 493 M HA -0.014 4.467 4.480 0.001 0.000 0.254 493 M C 1.352 177.599 176.300 -0.089 0.000 1.092 493 M CA 0.524 55.619 55.300 -0.342 0.000 1.087 493 M CB -0.195 31.704 32.600 -1.167 0.000 1.453 493 M HN 0.477 nan 8.290 nan 0.000 0.509 494 L N -0.702 120.531 121.223 0.016 0.000 2.607 494 L HA 0.222 4.563 4.340 0.001 0.000 0.228 494 L C 0.582 177.483 176.870 0.051 0.000 1.123 494 L CA 0.056 54.951 54.840 0.092 0.000 0.890 494 L CB 0.009 42.139 42.059 0.118 0.000 1.103 494 L HN 0.178 nan 8.230 nan 0.000 0.468 495 L N -1.741 119.496 121.223 0.022 0.000 2.230 495 L HA 0.452 4.792 4.340 0.001 0.000 0.255 495 L C -0.720 176.168 176.870 0.030 0.000 1.039 495 L CA -1.130 53.723 54.840 0.020 0.000 0.846 495 L CB 1.182 43.243 42.059 0.003 0.000 1.419 495 L HN -0.186 nan 8.230 nan 0.000 0.435 496 D N -0.779 119.643 120.400 0.037 0.000 2.339 496 D HA 0.181 4.821 4.640 0.001 0.000 0.245 496 D C -0.337 176.019 176.300 0.093 0.000 1.115 496 D CA -0.013 54.028 54.000 0.069 0.000 0.917 496 D CB 0.475 41.313 40.800 0.063 0.000 1.192 496 D HN 0.228 nan 8.370 nan 0.000 0.428 504 S N -1.444 114.170 115.700 -0.144 0.000 2.389 504 S HA -0.124 4.346 4.470 0.001 0.000 0.231 504 S C 0.963 175.490 174.600 -0.121 0.000 1.052 504 S CA 2.712 60.821 58.200 -0.152 0.000 1.053 504 S CB -0.987 62.073 63.200 -0.234 0.000 0.886 504 S HN 1.613 nan 8.310 nan 0.000 0.456 505 I N -2.146 118.347 120.570 -0.129 0.000 2.892 505 I HA 0.721 4.892 4.170 0.001 0.000 0.306 505 I C -1.033 175.034 176.117 -0.083 0.000 1.078 505 I CA -1.031 60.214 61.300 -0.092 0.000 1.032 505 I CB 2.261 40.209 38.000 -0.086 0.000 1.229 505 I HN -0.139 nan 8.210 nan 0.000 0.435 506 K N 4.211 124.571 120.400 -0.067 0.000 2.375 506 K HA 0.737 5.057 4.320 0.001 0.000 0.249 506 K C -1.565 174.986 176.600 -0.080 0.000 0.942 506 K CA -0.719 55.531 56.287 -0.062 0.000 0.806 506 K CB 2.582 35.055 32.500 -0.044 0.000 1.227 506 K HN 0.544 nan 8.250 nan 0.000 0.430 507 L N 2.025 123.189 121.223 -0.099 0.000 2.346 507 L HA 0.521 4.861 4.340 0.001 0.000 0.276 507 L C -0.657 176.091 176.870 -0.202 0.000 1.006 507 L CA -0.975 53.746 54.840 -0.198 0.000 0.817 507 L CB 1.676 43.562 42.059 -0.287 0.000 1.272 507 L HN 0.446 nan 8.230 nan 0.000 0.421 508 K N 2.495 122.739 120.400 -0.260 0.000 2.463 508 K HA 0.476 4.796 4.320 0.001 0.000 0.255 508 K C -1.422 175.036 176.600 -0.236 0.000 0.942 508 K CA -0.229 55.968 56.287 -0.150 0.000 0.814 508 K CB 0.840 33.308 32.500 -0.053 0.000 1.122 508 K HN 0.193 nan 8.250 nan 0.000 0.425 509 F N 3.348 123.296 119.950 -0.002 0.000 2.413 509 F HA 0.277 4.804 4.527 0.000 0.000 0.359 509 F C 0.833 176.631 175.800 -0.003 0.000 1.122 509 F CA -0.095 57.899 58.000 -0.010 0.000 1.160 509 F CB 0.807 39.792 39.000 -0.026 0.000 1.146 509 F HN 0.471 nan 8.300 nan 0.000 0.514 510 E N 2.993 123.271 120.200 0.131 0.000 2.330 510 E HA 0.161 4.511 4.350 0.001 0.000 0.256 510 E C 1.098 177.743 176.600 0.074 0.000 1.146 510 E CA -0.757 55.701 56.400 0.097 0.000 0.945 510 E CB 0.941 30.694 29.700 0.088 0.000 1.182 510 E HN 0.545 nan 8.360 nan 0.000 0.480 511 K N 0.363 120.786 120.400 0.039 0.000 2.044 511 K HA -0.237 4.084 4.320 0.001 0.000 0.210 511 K C 0.828 177.251 176.600 -0.295 0.000 1.049 511 K CA 1.893 58.120 56.287 -0.099 0.000 0.927 511 K CB -0.212 32.275 32.500 -0.021 0.000 0.713 511 K HN 0.461 nan 8.250 nan 0.000 0.443 512 H N -0.342 118.781 119.070 0.088 0.000 3.052 512 H HA 0.233 4.790 4.556 0.001 0.000 0.257 512 H C -0.535 174.864 175.328 0.119 0.000 1.193 512 H CA -0.029 56.077 56.048 0.096 0.000 1.072 512 H CB 1.149 30.964 29.762 0.089 0.000 1.685 512 H HN 0.355 nan 8.280 nan 0.000 0.630 513 S N -0.156 115.659 115.700 0.191 0.000 2.671 513 S HA 0.602 5.073 4.470 0.001 0.000 0.277 513 S C -1.076 173.587 174.600 0.104 0.000 1.165 513 S CA -0.943 57.376 58.200 0.199 0.000 0.822 513 S CB 1.844 65.166 63.200 0.203 0.000 1.150 513 S HN 0.114 nan 8.310 nan 0.000 0.479 514 I N 1.801 122.429 120.570 0.096 0.000 2.389 514 I HA 0.377 4.547 4.170 0.001 0.000 0.288 514 I C -0.378 175.731 176.117 -0.013 0.000 0.999 514 I CA -0.530 60.707 61.300 -0.104 0.000 1.129 514 I CB 2.115 39.956 38.000 -0.265 0.000 1.288 514 I HN 0.570 nan 8.210 nan 0.000 0.444 515 S N 6.727 122.373 115.700 -0.090 0.000 2.489 515 S HA 0.499 4.969 4.470 0.001 0.000 0.277 515 S C -0.363 174.188 174.600 -0.082 0.000 1.230 515 S CA -0.506 57.667 58.200 -0.046 0.000 1.053 515 S CB 0.681 63.863 63.200 -0.030 0.000 0.955 515 S HN 0.231 nan 8.310 nan 0.000 0.488 516 L N 3.466 124.668 121.223 -0.036 0.000 2.272 516 L HA 0.357 4.697 4.340 0.001 0.000 0.289 516 L C 0.220 177.074 176.870 -0.025 0.000 1.032 516 L CA -0.305 54.512 54.840 -0.038 0.000 0.810 516 L CB 1.087 43.142 42.059 -0.006 0.000 1.205 516 L HN 0.510 nan 8.230 nan 0.000 0.422 517 D N 2.771 123.150 120.400 -0.036 0.000 2.468 517 D HA 0.427 5.068 4.640 0.001 0.000 0.218 517 D C -0.540 175.744 176.300 -0.026 0.000 1.155 517 D CA 0.189 54.173 54.000 -0.026 0.000 0.924 517 D CB 0.393 41.174 40.800 -0.031 0.000 1.029 517 D HN 0.536 nan 8.370 nan 0.000 0.515 518 S N 1.726 117.419 115.700 -0.012 0.000 2.611 518 S HA 0.387 4.857 4.470 0.001 0.000 0.268 518 S C -0.658 173.946 174.600 0.007 0.000 1.156 518 S CA -1.206 56.990 58.200 -0.007 0.000 0.817 518 S CB 1.073 64.273 63.200 -0.000 0.000 1.122 518 S HN 0.155 nan 8.310 nan 0.000 0.466 519 K N 0.911 121.318 120.400 0.011 0.000 2.484 519 K HA 0.359 4.680 4.320 0.001 0.000 0.280 519 K C -0.848 175.770 176.600 0.030 0.000 1.013 519 K CA -0.024 56.274 56.287 0.018 0.000 1.029 519 K CB -0.224 32.289 32.500 0.022 0.000 0.902 519 K HN 0.694 nan 8.250 nan 0.000 0.481 520 L N 5.085 126.319 121.223 0.019 0.000 2.322 520 L HA 0.553 4.894 4.340 0.001 0.000 0.281 520 L C -1.333 175.540 176.870 0.005 0.000 1.014 520 L CA -0.874 53.976 54.840 0.018 0.000 0.815 520 L CB 1.615 43.684 42.059 0.016 0.000 1.247 520 L HN 0.441 nan 8.230 nan 0.000 0.421 521 V N 5.849 125.762 119.914 -0.002 0.000 2.555 521 V HA 0.422 4.542 4.120 0.001 0.000 0.302 521 V C 0.089 176.163 176.094 -0.034 0.000 1.038 521 V CA -0.544 61.744 62.300 -0.020 0.000 0.887 521 V CB 1.920 33.725 31.823 -0.029 0.000 0.991 521 V HN 0.586 nan 8.190 nan 0.000 0.434 522 I N 5.219 125.767 120.570 -0.036 0.000 2.352 522 I HA 0.339 4.509 4.170 0.001 0.000 0.290 522 I C -0.185 175.902 176.117 -0.050 0.000 1.036 522 I CA -0.069 61.207 61.300 -0.039 0.000 1.336 522 I CB 0.859 38.835 38.000 -0.040 0.000 1.407 522 I HN 0.421 nan 8.210 nan 0.000 0.497 523 I N 7.037 127.570 120.570 -0.061 0.000 2.312 523 I HA 0.118 4.288 4.170 0.001 0.000 0.291 523 I C 1.008 177.097 176.117 -0.047 0.000 1.031 523 I CA -0.186 61.069 61.300 -0.074 0.000 1.293 523 I CB 0.958 38.893 38.000 -0.109 0.000 1.403 523 I HN 0.647 nan 8.210 nan 0.000 0.484 524 E N 4.129 124.304 120.200 -0.043 0.000 2.132 524 E HA 0.086 4.437 4.350 0.001 0.000 0.193 524 E C 0.044 176.626 176.600 -0.030 0.000 0.951 524 E CA 0.736 57.119 56.400 -0.028 0.000 0.843 524 E CB 0.268 29.953 29.700 -0.026 0.000 0.807 524 E HN 0.560 nan 8.360 nan 0.000 0.467 525 N N 0.942 119.618 118.700 -0.040 0.000 2.757 525 N HA 0.226 4.966 4.740 0.001 0.000 0.296 525 N C 0.540 176.019 175.510 -0.053 0.000 1.874 525 N CA 0.543 53.570 53.050 -0.038 0.000 0.885 525 N CB 1.453 39.922 38.487 -0.030 0.000 1.242 525 N HN 0.158 nan 8.380 nan 0.000 0.488 526 G N 1.114 109.874 108.800 -0.067 0.000 2.652 526 G HA2 -0.359 3.601 3.960 0.001 0.000 0.318 526 G HA3 -0.359 3.601 3.960 0.001 0.000 0.318 526 G C 1.006 175.829 174.900 -0.128 0.000 1.295 526 G CA 0.451 45.496 45.100 -0.091 0.000 0.999 526 G HN 0.408 nan 8.290 nan 0.000 0.548 527 L N 1.101 122.256 121.223 -0.114 0.000 2.353 527 L HA -0.008 4.332 4.340 0.001 0.000 0.220 527 L C 2.749 179.559 176.870 -0.101 0.000 1.133 527 L CA 1.763 56.521 54.840 -0.136 0.000 0.798 527 L CB -0.452 41.579 42.059 -0.047 0.000 0.922 527 L HN 0.658 nan 8.230 nan 0.000 0.445 528 E N -0.168 119.991 120.200 -0.068 0.000 2.268 528 E HA -0.183 4.167 4.350 0.001 0.000 0.195 528 E C 1.041 177.609 176.600 -0.053 0.000 0.995 528 E CA 0.846 57.219 56.400 -0.044 0.000 0.836 528 E CB 0.046 29.727 29.700 -0.032 0.000 0.763 528 E HN 0.466 nan 8.360 nan 0.000 0.491 529 D N -0.121 120.230 120.400 -0.082 0.000 2.339 529 D HA 0.092 4.732 4.640 0.001 0.000 0.217 529 D C 0.264 176.508 176.300 -0.094 0.000 1.050 529 D CA 0.357 54.311 54.000 -0.078 0.000 0.856 529 D CB 0.484 41.235 40.800 -0.081 0.000 0.922 529 D HN 0.111 nan 8.370 nan 0.000 0.518 530 L N 0.671 121.814 121.223 -0.133 0.000 2.332 530 L HA 0.407 4.748 4.340 0.001 0.000 0.269 530 L C -2.145 174.717 176.870 -0.013 0.000 1.016 530 L CA -2.086 52.665 54.840 -0.149 0.000 0.809 530 L CB 1.142 42.911 42.059 -0.483 0.000 1.280 530 L HN -0.336 nan 8.230 nan 0.000 0.447 531 P HA 0.063 nan 4.420 nan 0.000 0.268 531 P C 0.686 178.071 177.300 0.142 0.000 1.208 531 P CA -0.162 63.010 63.100 0.119 0.000 0.777 531 P CB 0.547 32.345 31.700 0.164 0.000 0.875 532 L N 1.160 122.443 121.223 0.100 0.000 2.261 532 L HA -0.186 4.154 4.340 0.001 0.000 0.216 532 L C 1.672 178.614 176.870 0.120 0.000 1.114 532 L CA 1.422 56.319 54.840 0.095 0.000 0.777 532 L CB -0.744 41.352 42.059 0.062 0.000 0.910 532 L HN 0.511 nan 8.230 nan 0.000 0.440 533 N N -0.896 117.885 118.700 0.134 0.000 2.268 533 N HA -0.140 4.600 4.740 0.001 0.000 0.204 533 N C 1.397 177.012 175.510 0.175 0.000 1.124 533 N CA -0.163 52.958 53.050 0.119 0.000 0.838 533 N CB -0.540 37.990 38.487 0.071 0.000 0.994 533 N HN 0.228 nan 8.380 nan 0.000 0.489 534 F N 1.751 121.763 119.950 0.103 0.000 2.120 534 F HA -0.085 4.442 4.527 0.001 0.000 0.300 534 F C 1.463 177.366 175.800 0.172 0.000 1.095 534 F CA 1.261 59.363 58.000 0.170 0.000 1.249 534 F CB -0.138 38.942 39.000 0.132 0.000 0.995 534 F HN 0.040 nan 8.300 nan 0.000 0.480 535 S N -0.713 115.058 115.700 0.118 0.000 2.605 535 S HA 0.110 4.580 4.470 0.001 0.000 0.217 535 S C 0.298 174.901 174.600 0.005 0.000 0.958 535 S CA -0.175 58.033 58.200 0.014 0.000 0.919 535 S CB -0.843 62.435 63.200 0.131 0.000 0.780 535 S HN 0.221 nan 8.310 nan 0.000 0.507 536 C N 2.575 121.881 119.300 0.010 0.000 2.593 536 C HA 0.630 5.090 4.460 0.001 0.000 0.409 536 C C 0.664 175.643 174.990 -0.019 0.000 1.304 536 C CA -0.718 58.301 59.018 0.001 0.000 2.007 536 C CB -0.285 27.456 27.740 0.002 0.000 2.614 536 C HN 0.514 nan 8.230 nan 0.000 0.585 546 G N 2.494 111.350 108.800 0.093 0.000 2.403 546 G HA2 0.410 4.370 3.960 0.001 0.000 0.223 546 G HA3 0.410 4.370 3.960 0.001 0.000 0.223 546 G C -1.583 173.181 174.900 -0.228 0.000 1.287 546 G CA -0.034 44.948 45.100 -0.196 0.000 0.982 546 G HN 1.337 nan 8.290 nan 0.000 0.471 547 M N 0.617 119.870 119.600 -0.579 0.000 2.284 547 M HA 0.585 5.065 4.480 0.001 0.000 0.281 547 M C -0.217 175.941 176.300 -0.237 0.000 1.083 547 M CA -0.224 54.924 55.300 -0.254 0.000 0.965 547 M CB 1.736 34.235 32.600 -0.168 0.000 1.717 547 M HN 1.297 nan 8.290 nan 0.000 0.479 548 G N 4.869 113.745 108.800 0.127 0.000 2.395 548 G HA2 0.666 4.627 3.960 0.001 0.000 0.283 548 G HA3 0.666 4.627 3.960 0.001 0.000 0.283 548 G C -0.994 173.964 174.900 0.096 0.000 1.178 548 G CA -0.514 44.768 45.100 0.303 0.000 0.837 548 G HN 0.724 nan 8.290 nan 0.000 0.518 549 I N 1.956 122.638 120.570 0.187 0.000 2.439 549 I HA 0.326 4.496 4.170 0.001 0.000 0.285 549 I C -0.511 175.722 176.117 0.194 0.000 1.021 549 I CA -0.459 60.899 61.300 0.098 0.000 1.091 549 I CB 2.099 40.140 38.000 0.067 0.000 1.242 549 I HN 0.208 nan 8.210 nan 0.000 0.439 550 I N 6.358 126.963 120.570 0.059 0.000 2.362 550 I HA 0.332 4.503 4.170 0.001 0.000 0.289 550 I C -0.171 175.916 176.117 -0.050 0.000 0.994 550 I CA -0.551 60.776 61.300 0.045 0.000 1.158 550 I CB 1.635 39.634 38.000 -0.002 0.000 1.315 550 I HN 0.499 nan 8.210 nan 0.000 0.451 551 K N 6.567 126.930 120.400 -0.061 0.000 2.307 551 K HA 0.632 4.953 4.320 0.001 0.000 0.263 551 K C -1.591 174.876 176.600 -0.222 0.000 0.973 551 K CA -0.492 55.643 56.287 -0.253 0.000 0.846 551 K CB 1.654 34.039 32.500 -0.193 0.000 1.100 551 K HN 0.370 nan 8.250 nan 0.000 0.438 552 V N 4.611 124.354 119.914 -0.286 0.000 2.495 552 V HA 0.287 4.407 4.120 0.001 0.000 0.298 552 V C -0.643 175.220 176.094 -0.384 0.000 1.031 552 V CA -0.805 61.327 62.300 -0.281 0.000 0.871 552 V CB 1.666 33.375 31.823 -0.190 0.000 0.988 552 V HN 0.813 nan 8.190 nan 0.000 0.432 553 Q N 3.565 123.122 119.800 -0.405 0.000 2.282 553 Q HA 0.589 4.929 4.340 0.001 0.000 0.260 553 Q C -1.596 174.065 176.000 -0.564 0.000 0.964 553 Q CA -0.388 55.160 55.803 -0.424 0.000 0.880 553 Q CB 2.461 30.989 28.738 -0.351 0.000 1.286 553 Q HN 0.650 nan 8.270 nan 0.000 0.445 554 F N 2.235 121.967 119.950 -0.363 0.000 2.347 554 F HA 0.376 4.904 4.527 0.001 0.000 0.366 554 F C -0.642 175.036 175.800 -0.203 0.000 1.107 554 F CA -0.576 57.239 58.000 -0.309 0.000 1.058 554 F CB 0.586 39.161 39.000 -0.708 0.000 1.236 554 F HN 0.427 nan 8.300 nan 0.000 0.456 555 F N 5.231 125.350 119.950 0.282 0.000 2.391 555 F HA 0.372 4.900 4.527 0.001 0.000 0.359 555 F C -1.974 174.037 175.800 0.352 0.000 1.122 555 F CA -2.826 55.328 58.000 0.256 0.000 1.120 555 F CB 0.784 39.860 39.000 0.126 0.000 1.142 555 F HN 0.223 nan 8.300 nan 0.000 0.483 556 P HA 0.074 nan 4.420 nan 0.000 0.268 556 P C -0.413 176.946 177.300 0.098 0.000 1.204 556 P CA -0.164 63.042 63.100 0.176 0.000 0.768 556 P CB 0.676 32.442 31.700 0.109 0.000 0.842 557 R N 2.238 122.729 120.500 -0.015 0.000 2.594 557 R HA 0.073 4.413 4.340 0.001 0.000 0.272 557 R C 0.285 176.575 176.300 -0.017 0.000 1.074 557 R CA -0.119 55.978 56.100 -0.005 0.000 1.105 557 R CB -0.112 30.166 30.300 -0.037 0.000 1.008 557 R HN 0.543 nan 8.270 nan 0.000 0.472 558 D N 0.554 120.952 120.400 -0.003 0.000 2.705 558 D HA -0.144 4.497 4.640 0.001 0.000 0.240 558 D C -0.869 175.430 176.300 -0.001 0.000 1.137 558 D CA 1.025 55.020 54.000 -0.008 0.000 0.677 558 D CB -0.770 40.016 40.800 -0.023 0.000 1.049 558 D HN 0.433 nan 8.370 nan 0.000 0.427 568 V N 2.581 122.665 119.914 0.284 0.000 2.334 568 V HA 0.520 4.641 4.120 0.001 0.000 0.281 568 V C -2.121 173.990 176.094 0.028 0.000 1.016 568 V CA -0.931 61.457 62.300 0.147 0.000 0.832 568 V CB 1.429 33.309 31.823 0.094 0.000 0.999 568 V HN 0.547 nan 8.190 nan 0.000 0.439 569 P HA 0.532 nan 4.420 nan 0.000 0.287 569 P C -0.974 176.214 177.300 -0.185 0.000 1.290 569 P CA -0.741 62.072 63.100 -0.479 0.000 0.889 569 P CB 2.141 33.126 31.700 -1.193 0.000 1.190 570 V N 1.797 121.649 119.914 -0.103 0.000 2.465 570 V HA 0.218 4.339 4.120 0.001 0.000 0.279 570 V C 0.124 176.251 176.094 0.055 0.000 1.045 570 V CA -0.139 62.169 62.300 0.013 0.000 0.938 570 V CB 0.686 32.514 31.823 0.009 0.000 0.986 570 V HN 0.485 nan 8.190 nan 0.000 0.467 571 D N 3.749 124.182 120.400 0.055 0.000 2.177 571 D HA 0.442 5.082 4.640 0.001 0.000 0.247 571 D C -0.732 175.517 176.300 -0.086 0.000 1.063 571 D CA -0.036 53.908 54.000 -0.093 0.000 0.867 571 D CB 2.058 42.780 40.800 -0.131 0.000 1.168 571 D HN 0.385 nan 8.370 nan 0.000 0.445 572 F N 2.532 122.189 119.950 -0.489 0.000 2.540 572 F HA 0.444 4.971 4.527 0.001 0.000 0.317 572 F C -1.744 173.679 175.800 -0.627 0.000 1.104 572 F CA -0.912 56.694 58.000 -0.656 0.000 0.913 572 F CB 1.004 39.658 39.000 -0.576 0.000 1.170 572 F HN 0.176 nan 8.300 nan 0.000 0.450 573 Y N 6.555 126.222 120.300 -1.055 0.000 2.331 573 Y HA 0.438 4.988 4.550 0.000 0.000 0.334 573 Y C -1.095 174.224 175.900 -0.968 0.000 0.960 573 Y CA -1.022 56.609 58.100 -0.782 0.000 1.130 573 Y CB 1.463 39.712 38.460 -0.351 0.000 1.164 573 Y HN 0.551 nan 8.280 nan 0.000 0.458 574 F N 5.554 125.051 119.950 -0.756 0.000 2.361 574 F HA 0.573 5.100 4.527 0.001 0.000 0.364 574 F C -1.223 174.464 175.800 -0.187 0.000 1.117 574 F CA -1.651 56.098 58.000 -0.418 0.000 1.071 574 F CB 0.374 39.223 39.000 -0.252 0.000 1.188 574 F HN 0.268 nan 8.300 nan 0.000 0.464 575 I N 5.641 125.945 120.570 -0.444 0.000 2.336 575 I HA 0.272 4.442 4.170 0.001 0.000 0.292 575 I C -0.366 175.392 176.117 -0.599 0.000 0.991 575 I CA -0.552 60.498 61.300 -0.415 0.000 1.227 575 I CB 1.436 39.284 38.000 -0.253 0.000 1.366 575 I HN 0.565 nan 8.210 nan 0.000 0.466 576 E N 6.815 126.729 120.200 -0.477 0.000 2.129 576 E HA 0.478 4.828 4.350 0.001 0.000 0.268 576 E C -0.983 175.552 176.600 -0.109 0.000 0.900 576 E CA -0.485 55.709 56.400 -0.344 0.000 0.755 576 E CB 2.016 31.540 29.700 -0.293 0.000 1.117 576 E HN 0.408 nan 8.360 nan 0.000 0.410 577 L N 3.992 125.171 121.223 -0.072 0.000 2.356 577 L HA 0.337 4.677 4.340 0.001 0.000 0.264 577 L C 0.159 177.060 176.870 0.052 0.000 1.029 577 L CA -0.331 54.512 54.840 0.005 0.000 0.897 577 L CB 0.438 42.486 42.059 -0.019 0.000 1.256 577 L HN 0.399 nan 8.230 nan 0.000 0.444 578 N N 2.354 121.106 118.700 0.085 0.000 2.234 578 N HA 0.125 4.865 4.740 0.001 0.000 0.227 578 N C -0.688 174.866 175.510 0.073 0.000 1.151 578 N CA -0.115 52.985 53.050 0.083 0.000 0.865 578 N CB 0.385 38.926 38.487 0.091 0.000 1.066 578 N HN 0.655 nan 8.380 nan 0.000 0.515 579 N N -1.206 117.542 118.700 0.080 0.000 2.610 579 N HA 0.132 4.872 4.740 0.001 0.000 0.264 579 N C 0.229 175.782 175.510 0.071 0.000 1.348 579 N CA -0.645 52.444 53.050 0.064 0.000 0.819 579 N CB 1.447 39.972 38.487 0.063 0.000 1.521 579 N HN -0.242 nan 8.380 nan 0.000 0.497 580 L N 1.344 122.600 121.223 0.056 0.000 2.083 580 L HA -0.029 4.312 4.340 0.001 0.000 0.209 580 L C 2.344 179.258 176.870 0.073 0.000 1.083 580 L CA 1.821 56.698 54.840 0.062 0.000 0.752 580 L CB -0.547 41.537 42.059 0.042 0.000 0.899 580 L HN 0.648 nan 8.230 nan 0.000 0.433 581 K N -1.043 119.397 120.400 0.066 0.000 2.032 581 K HA -0.151 4.169 4.320 0.001 0.000 0.209 581 K C 2.095 178.747 176.600 0.086 0.000 1.048 581 K CA 1.739 58.067 56.287 0.068 0.000 0.927 581 K CB -0.185 32.351 32.500 0.060 0.000 0.712 581 K HN 0.365 nan 8.250 nan 0.000 0.441 582 S N 1.226 116.983 115.700 0.096 0.000 2.368 582 S HA -0.111 4.360 4.470 0.001 0.000 0.225 582 S C 1.968 176.657 174.600 0.150 0.000 1.030 582 S CA 1.117 59.379 58.200 0.105 0.000 0.999 582 S CB -0.221 63.039 63.200 0.100 0.000 0.844 582 S HN 0.216 nan 8.310 nan 0.000 0.459 583 I N 1.559 122.226 120.570 0.161 0.000 2.286 583 I HA -0.201 3.969 4.170 0.001 0.000 0.248 583 I C 2.483 178.767 176.117 0.278 0.000 1.115 583 I CA 1.271 62.720 61.300 0.249 0.000 1.392 583 I CB -0.357 37.763 38.000 0.200 0.000 1.065 583 I HN 0.328 nan 8.210 nan 0.000 0.418 584 E N 0.137 120.436 120.200 0.165 0.000 2.106 584 E HA -0.265 4.085 4.350 0.001 0.000 0.192 584 E C 2.147 178.806 176.600 0.099 0.000 0.984 584 E CA 0.787 57.255 56.400 0.114 0.000 0.806 584 E CB -0.061 29.683 29.700 0.074 0.000 0.750 584 E HN 0.484 nan 8.360 nan 0.000 0.458 585 Q N 0.106 119.974 119.800 0.114 0.000 2.084 585 Q HA -0.206 4.134 4.340 0.001 0.000 0.202 585 Q C 1.999 178.073 176.000 0.122 0.000 0.978 585 Q CA 1.431 57.291 55.803 0.094 0.000 0.844 585 Q CB -0.153 28.635 28.738 0.083 0.000 0.898 585 Q HN 0.279 nan 8.270 nan 0.000 0.426 586 F N 1.489 121.465 119.950 0.044 0.000 2.095 586 F HA -0.245 4.283 4.527 0.000 0.000 0.298 586 F C 1.691 177.521 175.800 0.051 0.000 1.104 586 F CA 2.269 60.296 58.000 0.045 0.000 1.232 586 F CB -0.700 38.357 39.000 0.095 0.000 0.987 586 F HN 0.177 nan 8.300 nan 0.000 0.475 587 D N -0.163 120.102 120.400 -0.226 0.000 2.097 587 D HA -0.195 4.445 4.640 0.001 0.000 0.195 587 D C 2.245 178.479 176.300 -0.110 0.000 0.989 587 D CA 1.740 55.610 54.000 -0.217 0.000 0.827 587 D CB -0.163 40.640 40.800 0.005 0.000 0.966 587 D HN 0.319 nan 8.370 nan 0.000 0.456 588 K N -0.324 120.044 120.400 -0.053 0.000 2.026 588 K HA -0.119 4.201 4.320 0.001 0.000 0.208 588 K C 2.296 178.855 176.600 -0.069 0.000 1.048 588 K CA 1.478 57.745 56.287 -0.033 0.000 0.929 588 K CB -0.190 32.307 32.500 -0.006 0.000 0.713 588 K HN 0.212 nan 8.250 nan 0.000 0.439 589 S N 0.243 115.894 115.700 -0.082 0.000 2.453 589 S HA -0.046 4.425 4.470 0.001 0.000 0.231 589 S C 1.807 176.311 174.600 -0.159 0.000 1.005 589 S CA 0.649 58.799 58.200 -0.083 0.000 0.949 589 S CB -0.061 63.121 63.200 -0.029 0.000 0.774 589 S HN 0.092 nan 8.310 nan 0.000 0.510 590 I N -0.285 120.089 120.570 -0.326 0.000 2.729 590 I HA 0.279 4.449 4.170 0.001 0.000 0.256 590 I C 1.666 177.441 176.117 -0.571 0.000 1.115 590 I CA 0.677 61.650 61.300 -0.545 0.000 1.446 590 I CB -1.140 36.303 38.000 -0.927 0.000 1.176 590 I HN 0.294 nan 8.210 nan 0.000 0.446 591 F N 0.655 120.476 119.950 -0.215 0.000 2.656 591 F HA 0.089 4.617 4.527 0.000 0.000 0.291 591 F C 2.229 177.963 175.800 -0.110 0.000 1.122 591 F CA 0.266 58.169 58.000 -0.163 0.000 1.427 591 F CB 0.071 38.950 39.000 -0.202 0.000 1.125 591 F HN -0.120 nan 8.300 nan 0.000 0.583 592 K N 0.506 120.932 120.400 0.043 0.000 2.216 592 K HA 0.135 4.455 4.320 0.001 0.000 0.207 592 K C 0.677 177.274 176.600 -0.006 0.000 1.041 592 K CA 0.531 56.830 56.287 0.020 0.000 0.966 592 K CB -0.038 32.468 32.500 0.011 0.000 0.955 592 K HN -0.118 nan 8.250 nan 0.000 0.468 596 C N 2.412 121.682 119.300 -0.051 0.000 2.644 596 C HA 0.545 5.006 4.460 0.001 0.000 0.417 596 C C 1.263 176.222 174.990 -0.052 0.000 1.304 596 C CA 0.321 59.313 59.018 -0.044 0.000 2.035 596 C CB 0.232 27.948 27.740 -0.040 0.000 2.673 596 C HN 1.068 nan 8.230 nan 0.000 0.602 597 E N 1.601 121.775 120.200 -0.043 0.000 2.758 597 E HA 0.101 4.451 4.350 0.001 0.000 0.215 597 E C 0.456 177.037 176.600 -0.031 0.000 0.985 597 E CA -0.035 56.334 56.400 -0.052 0.000 1.102 597 E CB 0.428 30.097 29.700 -0.051 0.000 1.042 597 E HN 0.939 nan 8.360 nan 0.000 0.480 598 T N -1.767 112.777 114.554 -0.017 0.000 2.903 598 T HA 0.100 4.450 4.350 0.001 0.000 0.314 598 T C -1.753 172.956 174.700 0.015 0.000 1.078 598 T CA -1.306 60.794 62.100 0.001 0.000 1.114 598 T CB 1.079 69.949 68.868 0.004 0.000 0.987 598 T HN -0.184 nan 8.240 nan 0.000 0.548 599 P HA -0.130 nan 4.420 nan 0.000 0.217 599 P C 1.631 178.977 177.300 0.077 0.000 1.158 599 P CA 1.170 64.317 63.100 0.079 0.000 0.887 599 P CB -0.085 31.638 31.700 0.039 0.000 0.792 600 I N -0.969 119.617 120.570 0.026 0.000 2.179 600 I HA -0.281 3.889 4.170 0.001 0.000 0.242 600 I C 2.344 178.486 176.117 0.041 0.000 1.088 600 I CA 1.688 62.998 61.300 0.018 0.000 1.357 600 I CB -0.780 37.216 38.000 -0.007 0.000 1.051 600 I HN -0.087 nan 8.210 nan 0.000 0.409 601 A N 0.622 123.458 122.820 0.026 0.000 1.933 601 A HA -0.142 4.179 4.320 0.001 0.000 0.218 601 A C 2.291 179.868 177.584 -0.011 0.000 1.175 601 A CA 1.320 53.363 52.037 0.011 0.000 0.628 601 A CB -0.791 18.199 19.000 -0.017 0.000 0.814 601 A HN 0.385 nan 8.150 nan 0.000 0.444 602 L N -0.635 120.572 121.223 -0.027 0.000 2.056 602 L HA -0.154 4.186 4.340 0.001 0.000 0.207 602 L C 2.541 179.414 176.870 0.005 0.000 1.078 602 L CA 1.014 55.770 54.840 -0.140 0.000 0.749 602 L CB -0.638 41.251 42.059 -0.284 0.000 0.901 602 L HN 0.245 nan 8.230 nan 0.000 0.433 603 V N 0.307 120.358 119.914 0.228 0.000 2.255 603 V HA -0.312 3.808 4.120 0.001 0.000 0.247 603 V C 2.427 178.566 176.094 0.076 0.000 1.051 603 V CA 1.831 64.269 62.300 0.230 0.000 1.018 603 V CB -0.401 31.480 31.823 0.097 0.000 0.641 603 V HN 0.332 nan 8.190 nan 0.000 0.445 604 L N -0.682 120.574 121.223 0.054 0.000 2.046 604 L HA -0.212 4.128 4.340 0.001 0.000 0.208 604 L C 2.591 179.497 176.870 0.060 0.000 1.077 604 L CA 1.767 56.646 54.840 0.065 0.000 0.747 604 L CB -0.603 41.545 42.059 0.148 0.000 0.896 604 L HN 0.273 nan 8.230 nan 0.000 0.432 605 K N -0.028 120.384 120.400 0.020 0.000 2.057 605 K HA -0.232 4.088 4.320 0.001 0.000 0.207 605 K C 2.165 178.759 176.600 -0.010 0.000 1.049 605 K CA 1.337 57.617 56.287 -0.013 0.000 0.931 605 K CB -0.080 32.379 32.500 -0.069 0.000 0.714 605 K HN -0.020 nan 8.250 nan 0.000 0.440 606 K N 1.499 121.890 120.400 -0.016 0.000 2.057 606 K HA -0.079 4.241 4.320 0.001 0.000 0.207 606 K C 1.783 178.385 176.600 0.003 0.000 1.049 606 K CA 1.278 57.570 56.287 0.008 0.000 0.931 606 K CB -0.250 32.330 32.500 0.133 0.000 0.714 606 K HN 0.052 nan 8.250 nan 0.000 0.440 607 L N 0.061 121.266 121.223 -0.031 0.000 2.056 607 L HA -0.096 4.245 4.340 0.001 0.000 0.207 607 L C 2.367 179.266 176.870 0.047 0.000 1.078 607 L CA 1.118 55.920 54.840 -0.062 0.000 0.749 607 L CB -0.362 41.613 42.059 -0.139 0.000 0.901 607 L HN 0.162 nan 8.230 nan 0.000 0.433 608 I N -0.274 120.349 120.570 0.088 0.000 2.252 608 I HA -0.274 3.897 4.170 0.001 0.000 0.245 608 I C 2.750 178.949 176.117 0.136 0.000 1.102 608 I CA 1.614 63.012 61.300 0.163 0.000 1.385 608 I CB -0.214 37.908 38.000 0.204 0.000 1.064 608 I HN 0.329 nan 8.210 nan 0.000 0.414 609 S N -0.495 115.258 115.700 0.087 0.000 2.414 609 S HA -0.071 4.399 4.470 0.001 0.000 0.227 609 S C 1.259 175.914 174.600 0.091 0.000 1.022 609 S CA 0.961 59.206 58.200 0.076 0.000 0.958 609 S CB -0.045 63.176 63.200 0.035 0.000 0.797 609 S HN 0.342 nan 8.310 nan 0.000 0.493 610 D N 1.138 121.594 120.400 0.093 0.000 2.500 610 D HA 0.232 4.873 4.640 0.001 0.000 0.217 610 D C 0.408 176.808 176.300 0.167 0.000 1.159 610 D CA 0.549 54.622 54.000 0.122 0.000 0.828 610 D CB 1.163 42.015 40.800 0.086 0.000 1.039 610 D HN 0.638 nan 8.370 nan 0.000 0.512 611 T N -2.396 112.258 114.554 0.166 0.000 2.901 611 T HA 0.439 4.790 4.350 0.001 0.000 0.293 611 T C -0.185 174.672 174.700 0.262 0.000 1.084 611 T CA -0.958 61.278 62.100 0.227 0.000 1.008 611 T CB 2.551 71.561 68.868 0.237 0.000 1.170 611 T HN -0.381 nan 8.240 nan 0.000 0.509 612 K N 1.861 122.460 120.400 0.332 0.000 2.350 612 K HA 0.507 4.827 4.320 0.001 0.000 0.279 612 K C -0.158 176.748 176.600 0.509 0.000 1.027 612 K CA -0.221 56.302 56.287 0.394 0.000 0.969 612 K CB 1.163 33.896 32.500 0.388 0.000 0.954 612 K HN 0.685 nan 8.250 nan 0.000 0.474 613 S N 1.894 117.870 115.700 0.460 0.000 2.568 613 S HA 0.601 5.071 4.470 0.001 0.000 0.302 613 S C -0.955 173.875 174.600 0.383 0.000 1.082 613 S CA -0.704 57.723 58.200 0.379 0.000 1.009 613 S CB 0.996 64.351 63.200 0.258 0.000 1.069 613 S HN 0.524 nan 8.310 nan 0.000 0.500 614 F N 2.341 122.337 119.950 0.077 0.000 2.745 614 F HA 0.523 5.051 4.527 0.000 0.000 0.343 614 F C -1.729 174.108 175.800 0.061 0.000 1.196 614 F CA -0.888 57.123 58.000 0.018 0.000 1.021 614 F CB 0.532 39.382 39.000 -0.251 0.000 1.297 614 F HN 0.496 nan 8.300 nan 0.000 0.486 615 F N 6.357 126.502 119.950 0.324 0.000 2.404 615 F HA 0.511 5.038 4.527 0.000 0.000 0.345 615 F C -0.607 175.450 175.800 0.427 0.000 1.110 615 F CA -0.724 57.477 58.000 0.335 0.000 1.130 615 F CB 1.522 40.668 39.000 0.243 0.000 1.129 615 F HN 0.299 nan 8.300 nan 0.000 0.500 616 L N 5.223 126.778 121.223 0.554 0.000 2.343 616 L HA 0.565 4.906 4.340 0.001 0.000 0.278 616 L C -1.559 175.517 176.870 0.342 0.000 0.996 616 L CA -0.596 54.527 54.840 0.471 0.000 0.831 616 L CB 1.058 43.334 42.059 0.361 0.000 1.232 616 L HN 0.410 nan 8.230 nan 0.000 0.413 617 L N 5.582 126.995 121.223 0.317 0.000 2.276 617 L HA 0.481 4.822 4.340 0.001 0.000 0.286 617 L C -0.126 176.840 176.870 0.160 0.000 1.024 617 L CA -0.017 54.964 54.840 0.235 0.000 0.826 617 L CB 1.064 43.282 42.059 0.265 0.000 1.211 617 L HN 0.537 nan 8.230 nan 0.000 0.422 618 N N 5.837 124.616 118.700 0.132 0.000 2.437 618 N HA 0.333 5.074 4.740 0.001 0.000 0.243 618 N C -0.960 174.538 175.510 -0.021 0.000 1.041 618 N CA -0.235 52.850 53.050 0.058 0.000 0.940 618 N CB 1.442 39.969 38.487 0.067 0.000 1.133 618 N HN 0.431 nan 8.380 nan 0.000 0.506 619 L N 3.335 124.534 121.223 -0.040 0.000 2.277 619 L HA 0.353 4.693 4.340 0.001 0.000 0.284 619 L C 0.635 177.456 176.870 -0.082 0.000 1.028 619 L CA -0.551 54.269 54.840 -0.034 0.000 0.835 619 L CB 0.401 42.468 42.059 0.014 0.000 1.215 619 L HN 0.508 nan 8.230 nan 0.000 0.425 620 N N 0.621 119.258 118.700 -0.104 0.000 2.286 620 N HA 0.072 4.812 4.740 0.001 0.000 0.245 620 N C -0.817 174.635 175.510 -0.096 0.000 1.363 620 N CA -0.346 52.622 53.050 -0.138 0.000 0.822 620 N CB 0.587 38.927 38.487 -0.244 0.000 1.345 620 N HN 0.404 nan 8.380 nan 0.000 0.494 621 D N -0.297 120.069 120.400 -0.057 0.000 2.375 621 D HA 0.346 4.987 4.640 0.001 0.000 0.241 621 D C 0.177 176.465 176.300 -0.020 0.000 1.361 621 D CA -0.246 53.728 54.000 -0.043 0.000 0.995 621 D CB 1.725 42.497 40.800 -0.046 0.000 1.312 621 D HN -0.068 nan 8.370 nan 0.000 0.576 622 S N 2.778 118.470 115.700 -0.012 0.000 2.370 622 S HA -0.223 4.247 4.470 0.001 0.000 0.226 622 S C 1.765 176.361 174.600 -0.007 0.000 1.033 622 S CA 1.555 59.754 58.200 -0.002 0.000 1.011 622 S CB -0.065 63.138 63.200 0.004 0.000 0.852 622 S HN 0.698 nan 8.310 nan 0.000 0.457 623 K N 1.286 121.680 120.400 -0.010 0.000 2.209 623 K HA -0.004 4.317 4.320 0.001 0.000 0.204 623 K C 1.015 177.608 176.600 -0.011 0.000 1.048 623 K CA 1.751 58.032 56.287 -0.010 0.000 0.940 623 K CB -0.345 32.150 32.500 -0.009 0.000 0.729 623 K HN 0.347 nan 8.250 nan 0.000 0.451 624 N N 0.292 118.985 118.700 -0.012 0.000 2.236 624 N HA 0.008 4.749 4.740 0.001 0.000 0.196 624 N C 1.290 176.788 175.510 -0.020 0.000 1.114 624 N CA -0.111 52.932 53.050 -0.011 0.000 0.859 624 N CB 0.916 39.402 38.487 -0.002 0.000 0.982 624 N HN -0.046 nan 8.380 nan 0.000 0.493 625 V N 1.515 121.413 119.914 -0.026 0.000 2.407 625 V HA -0.233 3.888 4.120 0.001 0.000 0.248 625 V C 1.506 177.543 176.094 -0.093 0.000 1.055 625 V CA 1.836 64.111 62.300 -0.042 0.000 1.049 625 V CB -0.287 31.522 31.823 -0.024 0.000 0.662 625 V HN 0.351 nan 8.190 nan 0.000 0.455 626 N N 0.110 118.755 118.700 -0.092 0.000 2.188 626 N HA -0.120 4.621 4.740 0.001 0.000 0.184 626 N C 1.790 177.211 175.510 -0.148 0.000 1.018 626 N CA 1.222 54.189 53.050 -0.138 0.000 0.858 626 N CB -0.358 38.083 38.487 -0.078 0.000 0.989 626 N HN 0.467 nan 8.380 nan 0.000 0.426 627 K N 0.465 120.817 120.400 -0.081 0.000 2.057 627 K HA -0.027 4.293 4.320 0.001 0.000 0.207 627 K C 1.903 178.471 176.600 -0.054 0.000 1.049 627 K CA 0.638 56.892 56.287 -0.055 0.000 0.931 627 K CB -0.359 32.133 32.500 -0.014 0.000 0.714 627 K HN 0.086 nan 8.250 nan 0.000 0.440 628 L N 1.111 122.311 121.223 -0.038 0.000 2.083 628 L HA -0.129 4.211 4.340 0.001 0.000 0.209 628 L C 2.301 179.142 176.870 -0.049 0.000 1.083 628 L CA 1.251 56.094 54.840 0.005 0.000 0.752 628 L CB -0.626 41.457 42.059 0.040 0.000 0.899 628 L HN 0.093 nan 8.230 nan 0.000 0.433 629 L N -1.535 119.557 121.223 -0.219 0.000 2.046 629 L HA -0.228 4.112 4.340 0.001 0.000 0.208 629 L C 2.422 179.025 176.870 -0.445 0.000 1.077 629 L CA 1.555 56.076 54.840 -0.531 0.000 0.747 629 L CB -1.025 40.272 42.059 -1.269 0.000 0.896 629 L HN 0.244 nan 8.230 nan 0.000 0.432 630 T N 0.281 114.660 114.554 -0.292 0.000 2.720 630 T HA -0.182 4.168 4.350 0.001 0.000 0.268 630 T C 1.898 176.524 174.700 -0.124 0.000 1.037 630 T CA 1.497 63.529 62.100 -0.114 0.000 1.144 630 T CB -0.249 68.563 68.868 -0.093 0.000 0.864 630 T HN 0.208 nan 8.240 nan 0.000 0.444 631 I N 1.766 122.277 120.570 -0.098 0.000 2.286 631 I HA -0.192 3.979 4.170 0.001 0.000 0.248 631 I C 2.824 178.879 176.117 -0.103 0.000 1.115 631 I CA 1.353 62.602 61.300 -0.086 0.000 1.392 631 I CB -0.514 37.542 38.000 0.092 0.000 1.065 631 I HN 0.339 nan 8.210 nan 0.000 0.418 632 S N 0.248 115.920 115.700 -0.047 0.000 2.383 632 S HA -0.285 4.186 4.470 0.001 0.000 0.229 632 S C 1.916 176.394 174.600 -0.204 0.000 1.030 632 S CA 1.641 59.791 58.200 -0.082 0.000 1.002 632 S CB -0.473 62.697 63.200 -0.050 0.000 0.829 632 S HN 0.544 nan 8.310 nan 0.000 0.467 633 E N 1.065 121.168 120.200 -0.160 0.000 2.106 633 E HA -0.143 4.207 4.350 0.001 0.000 0.192 633 E C 2.114 178.563 176.600 -0.251 0.000 0.984 633 E CA 1.161 57.466 56.400 -0.159 0.000 0.806 633 E CB -0.105 29.568 29.700 -0.045 0.000 0.750 633 E HN 0.760 nan 8.360 nan 0.000 0.458 634 E N -0.103 119.854 120.200 -0.405 0.000 2.072 634 E HA -0.159 4.191 4.350 0.001 0.000 0.191 634 E C 2.193 178.422 176.600 -0.620 0.000 0.985 634 E CA 1.121 57.077 56.400 -0.740 0.000 0.801 634 E CB 0.094 28.923 29.700 -1.452 0.000 0.750 634 E HN 0.126 nan 8.360 nan 0.000 0.452 635 V N 1.476 121.156 119.914 -0.390 0.000 2.332 635 V HA -0.293 3.827 4.120 0.001 0.000 0.248 635 V C 2.012 178.036 176.094 -0.116 0.000 1.055 635 V CA 1.960 64.169 62.300 -0.151 0.000 1.038 635 V CB -0.385 31.231 31.823 -0.345 0.000 0.651 635 V HN 0.289 nan 8.190 nan 0.000 0.450 636 Q N -0.736 118.975 119.800 -0.148 0.000 2.360 636 Q HA -0.008 4.332 4.340 0.001 0.000 0.202 636 Q C 1.894 177.849 176.000 -0.075 0.000 0.915 636 Q CA 1.198 56.941 55.803 -0.101 0.000 0.943 636 Q CB 0.259 28.910 28.738 -0.144 0.000 1.064 636 Q HN 0.867 nan 8.270 nan 0.000 0.511 637 T N -4.288 110.213 114.554 -0.087 0.000 2.964 637 T HA 0.100 4.451 4.350 0.001 0.000 0.250 637 T C 1.499 176.187 174.700 -0.021 0.000 0.982 637 T CA -0.189 61.873 62.100 -0.063 0.000 0.959 637 T CB 0.231 69.045 68.868 -0.090 0.000 1.141 637 T HN 0.022 nan 8.240 nan 0.000 0.494 638 Q N 0.224 120.028 119.800 0.006 0.000 2.247 638 Q HA 0.461 4.801 4.340 0.001 0.000 0.211 638 Q C 1.305 177.407 176.000 0.169 0.000 0.861 638 Q CA 0.093 55.954 55.803 0.097 0.000 0.949 638 Q CB 0.566 29.388 28.738 0.139 0.000 1.115 638 Q HN 0.489 nan 8.270 nan 0.000 0.507 639 L N -1.383 119.932 121.223 0.153 0.000 2.614 639 L HA 0.172 4.512 4.340 0.001 0.000 0.185 639 L C 1.216 178.153 176.870 0.112 0.000 1.098 639 L CA -0.269 54.661 54.840 0.149 0.000 0.852 639 L CB -0.298 41.877 42.059 0.194 0.000 1.213 639 L HN 0.073 nan 8.230 nan 0.000 0.491 640 C N 0.000 119.358 119.300 0.096 0.000 2.653 640 C HA 0.000 4.460 4.460 0.001 0.000 0.325 640 C CA 0.000 59.067 59.018 0.082 0.000 1.963 640 C CB 0.000 27.768 27.740 0.047 0.000 2.134 640 C HN 0.000 nan 8.230 nan 0.000 0.568