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 1hw9_1_C DATA FIRST_RESID 463 DATA SEQUENCE SDAEIIXXXX XXXXXAYKLE TLIETHERGV SIRRQLLSKK LSEPSSLQYL DATA SEQUENCE PYRDYNYSLV MGACCENVIG YMPIPVGVAG PLCLDEKEFQ VPMATTEGCL DATA SEQUENCE VASTNRGCRA IGLGGGASSR VLADGMTRGP VVRLPRACDS AEVKAWLETS DATA SEQUENCE EGFAVIKEAF DSTSRFARLQ KLHTSIAGRN LYIRFQSRSG DAMGMNMISK DATA SEQUENCE GTEKALSKLH EYFPEMQILA VSGNYCTDKK PAAINWIEGR GKSVVCEAVI DATA SEQUENCE PAKVVREVLK TTTEAMIEVN INKNLVGSAM AGSIGGYNAH AANIVTAIYI DATA SEQUENCE ACGQDAAQNV GSSNCITLME ASGPTNEDLY ISCTMPSIEI GTVGGGTNLL DATA SEQUENCE PQQACLQMLG VQGACKDNPG ENARQLARIV CGTVMAGELS LMAALAAG 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 463 S HA 0.000 nan 4.470 nan 0.000 0.327 463 S C 0.000 174.595 174.600 -0.008 0.000 1.055 463 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 463 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 464 D N 1.865 122.262 120.400 -0.005 0.000 2.137 464 D HA -0.127 4.515 4.640 0.003 0.000 0.189 464 D C 2.170 178.462 176.300 -0.012 0.000 0.998 464 D CA 2.945 56.941 54.000 -0.006 0.000 0.839 464 D CB -0.440 40.360 40.800 -0.001 0.000 0.962 464 D HN 0.874 nan 8.370 nan 0.000 0.446 465 A N -0.201 122.612 122.820 -0.012 0.000 2.121 465 A HA -0.114 4.208 4.320 0.003 0.000 0.218 465 A C 2.047 179.621 177.584 -0.016 0.000 1.154 465 A CA 1.512 53.541 52.037 -0.015 0.000 0.679 465 A CB -0.545 18.447 19.000 -0.012 0.000 0.795 465 A HN 0.402 nan 8.150 nan 0.000 0.458 466 E N -0.100 120.091 120.200 -0.014 0.000 2.216 466 E HA -0.095 4.257 4.350 0.003 0.000 0.192 466 E C 1.486 178.074 176.600 -0.019 0.000 0.988 466 E CA 0.660 57.051 56.400 -0.015 0.000 0.834 466 E CB -0.039 29.654 29.700 -0.013 0.000 0.772 466 E HN 0.523 nan 8.360 nan 0.000 0.479 467 I N 1.755 122.312 120.570 -0.021 0.000 2.454 467 I HA -0.166 4.006 4.170 0.003 0.000 0.254 467 I C 1.393 177.492 176.117 -0.029 0.000 1.156 467 I CA 0.623 61.907 61.300 -0.026 0.000 1.433 467 I CB -1.128 36.856 38.000 -0.027 0.000 1.082 467 I HN 0.098 nan 8.210 nan 0.000 0.432 479 Y N 2.261 122.557 120.300 -0.008 0.000 2.384 479 Y HA 0.039 4.591 4.550 0.003 0.000 0.289 479 Y C 1.285 177.185 175.900 -0.000 0.000 1.152 479 Y CA 1.392 59.492 58.100 -0.001 0.000 1.258 479 Y CB -0.643 37.820 38.460 0.006 0.000 0.979 479 Y HN 0.359 nan 8.280 nan 0.000 0.549 480 K N 0.950 121.136 120.400 -0.357 0.000 3.277 480 K HA 0.213 4.535 4.320 0.003 0.000 0.280 480 K C 0.258 176.788 176.600 -0.117 0.000 1.182 480 K CA 0.215 56.360 56.287 -0.237 0.000 1.219 480 K CB -0.389 31.887 32.500 -0.372 0.000 1.373 480 K HN 0.489 nan 8.250 nan 0.000 0.392 481 L N -0.153 121.038 121.223 -0.053 0.000 2.515 481 L HA 0.070 4.412 4.340 0.003 0.000 0.202 481 L C 1.488 178.339 176.870 -0.032 0.000 1.056 481 L CA 0.257 55.071 54.840 -0.044 0.000 0.847 481 L CB 0.174 42.212 42.059 -0.036 0.000 1.131 481 L HN 0.189 nan 8.230 nan 0.000 0.484 482 E N -0.442 119.756 120.200 -0.003 0.000 2.265 482 E HA -0.193 4.159 4.350 0.003 0.000 0.196 482 E C 1.958 178.536 176.600 -0.035 0.000 0.996 482 E CA 1.358 57.747 56.400 -0.018 0.000 0.832 482 E CB -0.152 29.590 29.700 0.071 0.000 0.756 482 E HN 0.180 nan 8.360 nan 0.000 0.491 483 T N -0.789 113.761 114.554 -0.007 0.000 2.978 483 T HA 0.084 4.436 4.350 0.003 0.000 0.262 483 T C 1.498 176.182 174.700 -0.027 0.000 1.063 483 T CA 0.374 62.470 62.100 -0.007 0.000 1.140 483 T CB 0.030 68.907 68.868 0.015 0.000 0.886 483 T HN 0.013 nan 8.240 nan 0.000 0.470 484 L N 0.421 121.621 121.223 -0.037 0.000 2.013 484 L HA 0.244 4.586 4.340 0.003 0.000 0.204 484 L C 1.598 178.442 176.870 -0.043 0.000 1.081 484 L CA 0.666 55.482 54.840 -0.040 0.000 0.751 484 L CB -0.498 41.533 42.059 -0.046 0.000 0.901 484 L HN 0.229 nan 8.230 nan 0.000 0.440 485 I N -0.551 119.989 120.570 -0.050 0.000 3.184 485 I HA -0.107 4.065 4.170 0.003 0.000 0.216 485 I C 1.216 177.287 176.117 -0.076 0.000 1.293 485 I CA 0.450 61.717 61.300 -0.054 0.000 0.817 485 I CB 0.214 38.183 38.000 -0.052 0.000 1.690 485 I HN 0.208 nan 8.210 nan 0.000 0.944 486 E N -0.542 119.609 120.200 -0.082 0.000 2.444 486 E HA 0.099 4.451 4.350 0.003 0.000 0.203 486 E C -0.160 176.346 176.600 -0.157 0.000 0.847 486 E CA 0.096 56.433 56.400 -0.105 0.000 1.142 486 E CB 0.444 30.111 29.700 -0.055 0.000 1.125 486 E HN 0.544 nan 8.360 nan 0.000 0.521 487 T N 1.246 115.748 114.554 -0.087 0.000 2.814 487 T HA 0.074 4.426 4.350 0.003 0.000 0.297 487 T C 0.356 175.024 174.700 -0.053 0.000 0.956 487 T CA 0.100 62.177 62.100 -0.039 0.000 1.123 487 T CB 0.599 69.482 68.868 0.025 0.000 0.902 487 T HN 0.182 nan 8.240 nan 0.000 0.528 488 H N 1.502 120.615 119.070 0.072 0.000 2.353 488 H HA -0.073 4.485 4.556 0.003 0.000 0.300 488 H C 2.246 177.581 175.328 0.012 0.000 1.090 488 H CA 1.671 57.759 56.048 0.067 0.000 1.327 488 H CB 0.326 30.181 29.762 0.156 0.000 1.383 488 H HN 0.704 nan 8.280 nan 0.000 0.508 489 E N 0.528 120.858 120.200 0.217 0.000 2.150 489 E HA -0.200 4.152 4.350 0.003 0.000 0.193 489 E C 2.239 178.906 176.600 0.112 0.000 0.985 489 E CA 0.499 57.003 56.400 0.173 0.000 0.814 489 E CB 0.161 30.021 29.700 0.267 0.000 0.752 489 E HN 0.195 nan 8.360 nan 0.000 0.466 490 R N -0.051 120.496 120.500 0.079 0.000 2.073 490 R HA -0.080 4.262 4.340 0.003 0.000 0.234 490 R C 2.242 178.549 176.300 0.012 0.000 1.134 490 R CA 1.865 57.995 56.100 0.050 0.000 0.952 490 R CB -0.889 29.426 30.300 0.025 0.000 0.850 490 R HN 0.234 nan 8.270 nan 0.000 0.433 491 G N -0.620 108.171 108.800 -0.014 0.000 2.422 491 G HA2 -0.192 3.769 3.960 0.003 0.000 0.218 491 G HA3 -0.192 3.769 3.960 0.003 0.000 0.218 491 G C 1.394 176.260 174.900 -0.056 0.000 1.146 491 G CA 0.933 46.012 45.100 -0.036 0.000 0.769 491 G HN 0.245 nan 8.290 nan 0.000 0.547 492 V N 0.581 120.442 119.914 -0.090 0.000 2.358 492 V HA -0.153 3.969 4.120 0.003 0.000 0.246 492 V C 3.000 179.032 176.094 -0.104 0.000 1.047 492 V CA 2.161 64.380 62.300 -0.135 0.000 1.035 492 V CB -0.271 31.378 31.823 -0.289 0.000 0.658 492 V HN 0.458 nan 8.190 nan 0.000 0.452 493 S N -0.679 115.002 115.700 -0.032 0.000 2.399 493 S HA -0.096 4.376 4.470 0.003 0.000 0.231 493 S C 1.871 176.408 174.600 -0.104 0.000 1.022 493 S CA 1.388 59.535 58.200 -0.089 0.000 0.983 493 S CB -0.295 62.963 63.200 0.097 0.000 0.803 493 S HN 0.518 nan 8.310 nan 0.000 0.480 494 I N 0.569 121.102 120.570 -0.062 0.000 2.353 494 I HA -0.088 4.084 4.170 0.003 0.000 0.248 494 I C 2.715 178.789 176.117 -0.072 0.000 1.119 494 I CA 0.983 62.248 61.300 -0.058 0.000 1.417 494 I CB -0.281 37.694 38.000 -0.042 0.000 1.078 494 I HN 0.254 nan 8.210 nan 0.000 0.421 495 R N 1.098 121.552 120.500 -0.076 0.000 2.096 495 R HA -0.137 4.205 4.340 0.003 0.000 0.235 495 R C 2.427 178.673 176.300 -0.090 0.000 1.127 495 R CA 1.333 57.392 56.100 -0.070 0.000 0.968 495 R CB -0.024 30.243 30.300 -0.056 0.000 0.861 495 R HN 0.243 nan 8.270 nan 0.000 0.440 496 R N -0.175 120.242 120.500 -0.139 0.000 2.066 496 R HA -0.116 4.226 4.340 0.003 0.000 0.232 496 R C 2.445 178.666 176.300 -0.133 0.000 1.131 496 R CA 1.842 57.841 56.100 -0.168 0.000 0.955 496 R CB -0.234 29.885 30.300 -0.301 0.000 0.851 496 R HN 0.370 nan 8.270 nan 0.000 0.432 497 Q N 0.208 119.934 119.800 -0.125 0.000 2.124 497 Q HA -0.127 4.215 4.340 0.003 0.000 0.202 497 Q C 2.117 178.077 176.000 -0.067 0.000 0.977 497 Q CA 0.893 56.641 55.803 -0.091 0.000 0.850 497 Q CB -0.026 28.666 28.738 -0.076 0.000 0.901 497 Q HN 0.227 nan 8.270 nan 0.000 0.429 498 L N 0.648 121.833 121.223 -0.063 0.000 1.994 498 L HA -0.180 4.162 4.340 0.003 0.000 0.208 498 L C 2.258 179.101 176.870 -0.044 0.000 1.071 498 L CA 1.510 56.321 54.840 -0.048 0.000 0.745 498 L CB -1.076 40.956 42.059 -0.045 0.000 0.892 498 L HN 0.365 nan 8.230 nan 0.000 0.431 499 L N -0.789 120.405 121.223 -0.049 0.000 2.042 499 L HA -0.264 4.077 4.340 0.003 0.000 0.210 499 L C 2.578 179.423 176.870 -0.042 0.000 1.076 499 L CA 1.332 56.147 54.840 -0.042 0.000 0.749 499 L CB -0.100 41.930 42.059 -0.047 0.000 0.893 499 L HN 0.263 nan 8.230 nan 0.000 0.432 500 S N -0.239 115.429 115.700 -0.053 0.000 2.392 500 S HA -0.200 4.272 4.470 0.003 0.000 0.232 500 S C 1.805 176.384 174.600 -0.036 0.000 1.041 500 S CA 1.222 59.393 58.200 -0.049 0.000 1.026 500 S CB -0.190 62.973 63.200 -0.060 0.000 0.845 500 S HN 0.345 nan 8.310 nan 0.000 0.465 501 K N 1.244 121.624 120.400 -0.034 0.000 2.283 501 K HA 0.057 4.379 4.320 0.003 0.000 0.202 501 K C 1.249 177.837 176.600 -0.021 0.000 1.048 501 K CA 0.853 57.123 56.287 -0.027 0.000 0.948 501 K CB -0.121 32.363 32.500 -0.026 0.000 0.742 501 K HN 0.371 nan 8.250 nan 0.000 0.458 502 K N 0.543 120.930 120.400 -0.021 0.000 2.437 502 K HA 0.205 4.527 4.320 0.003 0.000 0.198 502 K C 0.090 176.682 176.600 -0.014 0.000 1.024 502 K CA -0.011 56.266 56.287 -0.016 0.000 1.148 502 K CB 0.257 32.748 32.500 -0.014 0.000 0.860 502 K HN -0.029 nan 8.250 nan 0.000 0.515 503 L N 0.149 121.363 121.223 -0.016 0.000 2.342 503 L HA 0.192 4.533 4.340 0.003 0.000 0.271 503 L C 1.449 178.312 176.870 -0.012 0.000 1.008 503 L CA -0.559 54.273 54.840 -0.014 0.000 0.818 503 L CB 1.937 43.985 42.059 -0.017 0.000 1.296 503 L HN 0.014 nan 8.230 nan 0.000 0.427 504 S N -0.005 115.690 115.700 -0.008 0.000 2.442 504 S HA -0.070 4.402 4.470 0.003 0.000 0.236 504 S C 0.461 175.058 174.600 -0.006 0.000 1.007 504 S CA 0.754 58.950 58.200 -0.006 0.000 0.965 504 S CB -0.215 62.983 63.200 -0.004 0.000 0.773 504 S HN 0.696 nan 8.310 nan 0.000 0.504 505 E N 1.265 121.461 120.200 -0.007 0.000 2.325 505 E HA 0.286 4.638 4.350 0.003 0.000 0.248 505 E C -2.438 174.153 176.600 -0.015 0.000 0.912 505 E CA -2.165 54.230 56.400 -0.007 0.000 0.782 505 E CB 1.972 31.672 29.700 -0.001 0.000 1.264 505 E HN 0.135 nan 8.360 nan 0.000 0.417 506 P HA -0.168 nan 4.420 nan 0.000 0.218 506 P C 1.036 178.313 177.300 -0.038 0.000 1.149 506 P CA 0.971 64.053 63.100 -0.029 0.000 0.817 506 P CB 0.237 31.920 31.700 -0.029 0.000 0.785 507 S N -2.174 113.506 115.700 -0.033 0.000 2.701 507 S HA 0.094 4.566 4.470 0.003 0.000 0.220 507 S C 1.687 176.266 174.600 -0.035 0.000 0.954 507 S CA 0.117 58.291 58.200 -0.044 0.000 0.936 507 S CB -1.023 62.154 63.200 -0.038 0.000 0.777 507 S HN -0.030 nan 8.310 nan 0.000 0.518 508 S N 2.325 118.012 115.700 -0.022 0.000 2.370 508 S HA 0.061 4.533 4.470 0.003 0.000 0.226 508 S C 1.448 176.043 174.600 -0.008 0.000 1.033 508 S CA 1.121 59.319 58.200 -0.003 0.000 1.011 508 S CB -0.452 62.745 63.200 -0.006 0.000 0.852 508 S HN 0.593 nan 8.310 nan 0.000 0.457 509 L N 1.662 122.859 121.223 -0.043 0.000 2.650 509 L HA 0.061 4.403 4.340 0.003 0.000 0.235 509 L C 2.370 179.187 176.870 -0.089 0.000 1.149 509 L CA 0.193 54.995 54.840 -0.063 0.000 0.887 509 L CB -0.517 41.482 42.059 -0.099 0.000 1.021 509 L HN 0.387 nan 8.230 nan 0.000 0.441 510 Q N 0.768 120.493 119.800 -0.125 0.000 2.077 510 Q HA -0.230 4.112 4.340 0.003 0.000 0.206 510 Q C 1.202 177.011 176.000 -0.319 0.000 0.989 510 Q CA 2.017 57.656 55.803 -0.274 0.000 0.853 510 Q CB -0.070 28.409 28.738 -0.432 0.000 0.907 510 Q HN 0.582 nan 8.270 nan 0.000 0.418 511 Y N -0.221 120.074 120.300 -0.008 0.000 2.470 511 Y HA 0.165 4.717 4.550 0.003 0.000 0.284 511 Y C -0.173 175.710 175.900 -0.028 0.000 1.188 511 Y CA -0.696 57.399 58.100 -0.009 0.000 1.269 511 Y CB 0.623 39.079 38.460 -0.007 0.000 1.094 511 Y HN 0.122 nan 8.280 nan 0.000 0.518 512 L N 4.502 125.760 121.223 0.059 0.000 2.270 512 L HA 0.439 4.781 4.340 0.003 0.000 0.286 512 L C -2.409 174.438 176.870 -0.038 0.000 1.059 512 L CA -2.563 52.270 54.840 -0.011 0.000 0.839 512 L CB 0.156 42.196 42.059 -0.032 0.000 1.221 512 L HN -0.165 nan 8.230 nan 0.000 0.431 513 P HA 0.045 nan 4.420 nan 0.000 0.269 513 P C -0.927 176.158 177.300 -0.358 0.000 1.209 513 P CA 0.355 63.290 63.100 -0.275 0.000 0.776 513 P CB 0.534 31.926 31.700 -0.514 0.000 0.876 514 Y N -0.746 119.419 120.300 -0.225 0.000 2.506 514 Y HA 0.373 4.925 4.550 0.003 0.000 0.290 514 Y C 0.744 176.874 175.900 0.383 0.000 1.003 514 Y CA -0.717 57.442 58.100 0.099 0.000 1.082 514 Y CB -0.075 38.444 38.460 0.098 0.000 1.399 514 Y HN 0.008 nan 8.280 nan 0.000 0.586 515 R N 2.772 122.933 120.500 -0.564 0.000 2.738 515 R HA 0.067 4.409 4.340 0.003 0.000 0.268 515 R C -0.243 176.081 176.300 0.041 0.000 1.062 515 R CA 0.800 56.675 56.100 -0.375 0.000 1.158 515 R CB 0.011 30.055 30.300 -0.427 0.000 1.046 515 R HN 0.352 nan 8.270 nan 0.000 0.493 516 D N -0.185 120.235 120.400 0.034 0.000 2.882 516 D HA -0.276 4.366 4.640 0.003 0.000 0.229 516 D C -0.791 175.515 176.300 0.010 0.000 1.167 516 D CA 1.285 55.305 54.000 0.033 0.000 0.759 516 D CB -1.318 39.492 40.800 0.016 0.000 1.088 516 D HN 0.427 nan 8.370 nan 0.000 0.425 517 Y N 1.039 121.252 120.300 -0.146 0.000 2.387 517 Y HA 0.296 4.848 4.550 0.003 0.000 0.336 517 Y C 0.571 176.190 175.900 -0.469 0.000 1.067 517 Y CA -1.036 56.816 58.100 -0.412 0.000 1.114 517 Y CB 0.899 38.983 38.460 -0.628 0.000 1.208 517 Y HN -0.142 nan 8.280 nan 0.000 0.458 518 N N 5.074 123.103 118.700 -1.118 0.000 2.549 518 N HA -0.010 4.732 4.740 0.003 0.000 0.267 518 N C -0.182 174.983 175.510 -0.575 0.000 1.182 518 N CA 0.087 52.720 53.050 -0.695 0.000 1.019 518 N CB 0.072 38.201 38.487 -0.596 0.000 1.380 518 N HN 0.762 nan 8.380 nan 0.000 0.505 519 Y N 0.522 120.790 120.300 -0.054 0.000 2.561 519 Y HA -0.130 4.421 4.550 0.003 0.000 0.291 519 Y C 2.502 178.247 175.900 -0.259 0.000 1.141 519 Y CA 0.286 58.409 58.100 0.039 0.000 1.303 519 Y CB 0.264 38.813 38.460 0.148 0.000 1.015 519 Y HN 0.565 nan 8.280 nan 0.000 0.547 520 S N -0.415 115.128 115.700 -0.261 0.000 2.383 520 S HA -0.163 4.309 4.470 0.003 0.000 0.227 520 S C 1.725 176.217 174.600 -0.181 0.000 1.026 520 S CA 0.986 58.942 58.200 -0.407 0.000 0.981 520 S CB -0.569 62.501 63.200 -0.217 0.000 0.818 520 S HN 0.267 nan 8.310 nan 0.000 0.472 521 L N 1.234 122.384 121.223 -0.121 0.000 2.217 521 L HA 0.161 4.503 4.340 0.003 0.000 0.211 521 L C 2.488 179.354 176.870 -0.008 0.000 1.107 521 L CA 0.737 55.537 54.840 -0.067 0.000 0.783 521 L CB -0.786 41.218 42.059 -0.093 0.000 0.919 521 L HN 0.221 nan 8.230 nan 0.000 0.442 522 V N -1.700 118.240 119.914 0.043 0.000 2.379 522 V HA -0.071 4.051 4.120 0.003 0.000 0.243 522 V C 1.254 177.406 176.094 0.097 0.000 1.035 522 V CA 0.314 62.685 62.300 0.118 0.000 1.035 522 V CB -0.323 31.660 31.823 0.266 0.000 0.673 522 V HN 0.214 nan 8.190 nan 0.000 0.457 523 M N 0.999 120.648 119.600 0.082 0.000 2.327 523 M HA 0.350 4.832 4.480 0.003 0.000 0.353 523 M C 1.177 177.523 176.300 0.076 0.000 1.539 523 M CA 0.981 56.337 55.300 0.095 0.000 1.039 523 M CB -0.495 32.185 32.600 0.133 0.000 1.967 523 M HN 0.422 nan 8.290 nan 0.000 0.459 524 G N 2.733 111.578 108.800 0.075 0.000 2.143 524 G HA2 -0.093 3.869 3.960 0.003 0.000 0.248 524 G HA3 -0.093 3.869 3.960 0.003 0.000 0.248 524 G C 0.436 175.359 174.900 0.038 0.000 0.991 524 G CA 0.433 45.566 45.100 0.056 0.000 0.689 524 G HN 1.219 nan 8.290 nan 0.000 0.522 525 A N -3.001 119.841 122.820 0.036 0.000 1.998 525 A HA 0.485 4.807 4.320 0.003 0.000 0.180 525 A C 1.546 179.145 177.584 0.025 0.000 1.858 525 A CA 1.634 53.686 52.037 0.025 0.000 1.403 525 A CB -0.175 18.836 19.000 0.019 0.000 1.550 525 A HN 0.939 nan 8.150 nan 0.000 0.385 526 C N -1.303 118.020 119.300 0.039 0.000 3.637 526 C HA 0.594 5.056 4.460 0.003 0.000 0.439 526 C C 0.570 175.587 174.990 0.045 0.000 1.443 526 C CA 0.083 59.124 59.018 0.040 0.000 2.037 526 C CB -0.363 27.406 27.740 0.049 0.000 2.957 526 C HN 0.697 nan 8.230 nan 0.000 0.669 527 C N 0.713 120.047 119.300 0.057 0.000 3.311 527 C HA 0.661 5.123 4.460 0.003 0.000 0.325 527 C C -1.990 173.032 174.990 0.054 0.000 1.352 527 C CA -0.200 58.850 59.018 0.055 0.000 1.308 527 C CB 1.350 29.135 27.740 0.075 0.000 1.619 527 C HN 0.529 nan 8.230 nan 0.000 0.469 528 E N 1.316 121.538 120.200 0.038 0.000 2.416 528 E HA 0.521 4.873 4.350 0.003 0.000 0.273 528 E C -0.522 176.102 176.600 0.041 0.000 0.935 528 E CA -0.437 55.982 56.400 0.032 0.000 0.784 528 E CB 0.757 30.444 29.700 -0.023 0.000 1.301 528 E HN 0.591 nan 8.360 nan 0.000 0.454 529 N N -0.662 118.075 118.700 0.062 0.000 2.727 529 N HA -0.144 4.598 4.740 0.003 0.000 0.249 529 N C -0.910 174.624 175.510 0.039 0.000 1.048 529 N CA 0.504 53.593 53.050 0.065 0.000 0.714 529 N CB -1.670 36.852 38.487 0.059 0.000 0.959 529 N HN 0.223 nan 8.380 nan 0.000 0.544 530 V N 1.172 121.109 119.914 0.039 0.000 2.540 530 V HA 0.005 4.127 4.120 0.003 0.000 0.297 530 V C 1.876 177.964 176.094 -0.011 0.000 1.024 530 V CA 0.587 62.908 62.300 0.035 0.000 1.105 530 V CB 0.403 32.263 31.823 0.061 0.000 0.938 530 V HN 0.414 nan 8.190 nan 0.000 0.482 531 I N 1.536 122.111 120.570 0.008 0.000 4.102 531 I HA 0.768 4.939 4.170 0.003 0.000 0.325 531 I C 0.632 176.756 176.117 0.011 0.000 1.471 531 I CA 0.214 61.496 61.300 -0.030 0.000 1.133 531 I CB 0.440 38.413 38.000 -0.045 0.000 1.184 531 I HN 0.761 nan 8.210 nan 0.000 0.451 532 G N 1.677 110.550 108.800 0.121 0.000 2.302 532 G HA2 0.146 4.108 3.960 0.003 0.000 0.264 532 G HA3 0.146 4.108 3.960 0.003 0.000 0.264 532 G C -1.812 173.165 174.900 0.130 0.000 1.335 532 G CA -0.274 44.933 45.100 0.177 0.000 0.982 532 G HN 0.465 nan 8.290 nan 0.000 0.473 533 Y N -2.423 117.877 120.300 0.001 0.000 2.562 533 Y HA 0.868 5.420 4.550 0.003 0.000 0.345 533 Y C -0.529 175.341 175.900 -0.049 0.000 1.045 533 Y CA -1.973 56.051 58.100 -0.126 0.000 1.028 533 Y CB 1.931 40.152 38.460 -0.400 0.000 1.297 533 Y HN 0.783 nan 8.280 nan 0.000 0.463 534 M N 4.270 123.964 119.600 0.156 0.000 2.066 534 M HA 0.583 5.065 4.480 0.003 0.000 0.340 534 M C -2.957 173.448 176.300 0.175 0.000 1.053 534 M CA -2.902 52.464 55.300 0.109 0.000 0.983 534 M CB 0.745 33.381 32.600 0.060 0.000 1.520 534 M HN 0.496 nan 8.290 nan 0.000 0.428 535 P HA 0.313 nan 4.420 nan 0.000 0.282 535 P C -1.205 176.150 177.300 0.091 0.000 1.274 535 P CA -0.187 63.015 63.100 0.170 0.000 0.770 535 P CB 0.284 32.096 31.700 0.188 0.000 0.867 536 I N 5.403 126.016 120.570 0.071 0.000 2.339 536 I HA 0.280 4.452 4.170 0.003 0.000 0.290 536 I C -2.102 174.039 176.117 0.040 0.000 0.994 536 I CA -3.183 58.146 61.300 0.048 0.000 1.191 536 I CB 0.886 38.911 38.000 0.041 0.000 1.343 536 I HN 0.143 nan 8.210 nan 0.000 0.458 537 P HA 0.061 nan 4.420 nan 0.000 0.261 537 P C -0.496 176.818 177.300 0.024 0.000 1.183 537 P CA 0.102 63.219 63.100 0.027 0.000 0.761 537 P CB 0.494 32.208 31.700 0.022 0.000 0.785 538 V N 3.924 123.851 119.914 0.022 0.000 2.370 538 V HA 0.652 4.774 4.120 0.003 0.000 0.283 538 V C 0.838 176.943 176.094 0.017 0.000 1.023 538 V CA -0.181 62.130 62.300 0.019 0.000 0.857 538 V CB 1.467 33.300 31.823 0.017 0.000 0.985 538 V HN 0.745 nan 8.190 nan 0.000 0.443 539 G N 2.565 111.375 108.800 0.017 0.000 2.597 539 G HA2 0.674 4.636 3.960 0.003 0.000 0.317 539 G HA3 0.674 4.636 3.960 0.003 0.000 0.317 539 G C -1.410 173.501 174.900 0.018 0.000 1.230 539 G CA -0.704 44.406 45.100 0.017 0.000 0.996 539 G HN 0.643 nan 8.290 nan 0.000 0.490 540 V N -0.347 119.578 119.914 0.019 0.000 2.588 540 V HA 0.802 4.924 4.120 0.003 0.000 0.304 540 V C -0.368 175.741 176.094 0.025 0.000 1.042 540 V CA -0.447 61.867 62.300 0.023 0.000 0.877 540 V CB 1.416 33.253 31.823 0.023 0.000 0.996 540 V HN 1.332 nan 8.190 nan 0.000 0.425 541 A N 4.508 127.346 122.820 0.029 0.000 2.343 541 A HA 1.051 5.373 4.320 0.003 0.000 0.316 541 A C 0.126 177.734 177.584 0.041 0.000 1.104 541 A CA 0.196 52.251 52.037 0.030 0.000 0.768 541 A CB 1.443 20.459 19.000 0.027 0.000 1.213 541 A HN 2.185 nan 8.150 nan 0.000 0.456 542 G N 1.500 110.323 108.800 0.038 0.000 2.341 542 G HA2 0.469 4.431 3.960 0.003 0.000 0.293 542 G HA3 0.469 4.431 3.960 0.003 0.000 0.293 542 G C -3.398 171.521 174.900 0.031 0.000 1.298 542 G CA -0.337 44.791 45.100 0.045 0.000 0.868 542 G HN 0.732 nan 8.290 nan 0.000 0.540 543 P HA 0.487 nan 4.420 nan 0.000 0.275 543 P C -0.826 176.506 177.300 0.053 0.000 1.228 543 P CA -0.357 62.765 63.100 0.037 0.000 0.786 543 P CB 1.801 33.506 31.700 0.008 0.000 0.927 544 L N 3.904 125.185 121.223 0.097 0.000 2.262 544 L HA 0.295 4.637 4.340 0.003 0.000 0.288 544 L C -0.650 176.294 176.870 0.123 0.000 1.035 544 L CA -0.478 54.434 54.840 0.120 0.000 0.820 544 L CB -0.041 42.120 42.059 0.169 0.000 1.204 544 L HN 0.352 nan 8.230 nan 0.000 0.424 545 C N 6.370 125.712 119.300 0.070 0.000 2.289 545 C HA 0.553 5.015 4.460 0.003 0.000 0.340 545 C C -0.015 175.020 174.990 0.076 0.000 1.152 545 C CA -0.656 58.388 59.018 0.044 0.000 1.650 545 C CB -1.135 26.616 27.740 0.019 0.000 2.203 545 C HN 0.700 nan 8.230 nan 0.000 0.511 546 L N 4.063 125.359 121.223 0.121 0.000 2.438 546 L HA 0.478 4.820 4.340 0.003 0.000 0.270 546 L C -0.250 176.706 176.870 0.144 0.000 0.972 546 L CA 0.519 55.451 54.840 0.153 0.000 0.831 546 L CB 1.005 43.207 42.059 0.238 0.000 1.273 546 L HN 0.657 nan 8.230 nan 0.000 0.405 547 D N 4.017 124.473 120.400 0.092 0.000 2.708 547 D HA -0.245 4.397 4.640 0.003 0.000 0.236 547 D C 0.291 176.617 176.300 0.043 0.000 1.146 547 D CA 1.371 55.414 54.000 0.073 0.000 0.662 547 D CB -0.495 40.363 40.800 0.097 0.000 1.059 547 D HN 0.976 nan 8.370 nan 0.000 0.428 548 E N -2.208 118.004 120.200 0.019 0.000 2.971 548 E HA -0.276 4.076 4.350 0.003 0.000 0.278 548 E C 0.136 176.702 176.600 -0.056 0.000 1.009 548 E CA 1.302 57.696 56.400 -0.012 0.000 0.862 548 E CB -0.465 29.231 29.700 -0.005 0.000 1.436 548 E HN 0.501 nan 8.360 nan 0.000 0.434 549 K N -0.104 120.240 120.400 -0.094 0.000 2.395 549 K HA 0.526 4.848 4.320 0.003 0.000 0.245 549 K C -0.642 175.753 176.600 -0.342 0.000 1.017 549 K CA -0.747 55.380 56.287 -0.267 0.000 0.852 549 K CB 1.672 33.926 32.500 -0.409 0.000 1.311 549 K HN -0.054 nan 8.250 nan 0.000 0.452 550 E N 1.116 121.014 120.200 -0.503 0.000 2.234 550 E HA 0.357 4.709 4.350 0.003 0.000 0.266 550 E C -1.362 174.924 176.600 -0.522 0.000 0.877 550 E CA -0.527 55.663 56.400 -0.350 0.000 0.758 550 E CB 1.472 31.067 29.700 -0.175 0.000 1.170 550 E HN 0.259 nan 8.360 nan 0.000 0.415 551 F N 1.357 121.308 119.950 0.001 0.000 2.520 551 F HA 0.265 4.794 4.527 0.003 0.000 0.322 551 F C 0.248 176.048 175.800 0.002 0.000 1.103 551 F CA -1.062 56.939 58.000 0.001 0.000 0.926 551 F CB 1.813 40.814 39.000 0.002 0.000 1.154 551 F HN 0.106 nan 8.300 nan 0.000 0.453 552 Q N 3.255 123.176 119.800 0.201 0.000 2.398 552 Q HA 0.340 4.682 4.340 0.003 0.000 0.251 552 Q C -0.761 175.303 176.000 0.106 0.000 0.999 552 Q CA -0.488 55.382 55.803 0.111 0.000 0.874 552 Q CB 1.817 30.597 28.738 0.069 0.000 1.215 552 Q HN 0.389 nan 8.270 nan 0.000 0.470 553 V N 5.848 125.812 119.914 0.083 0.000 2.408 553 V HA 0.245 4.367 4.120 0.003 0.000 0.267 553 V C -1.889 174.224 176.094 0.031 0.000 1.047 553 V CA -1.512 60.817 62.300 0.048 0.000 0.937 553 V CB 0.853 32.695 31.823 0.033 0.000 0.999 553 V HN 0.518 nan 8.190 nan 0.000 0.472 554 P HA 0.368 nan 4.420 nan 0.000 0.281 554 P C -0.941 176.370 177.300 0.018 0.000 1.252 554 P CA -0.299 62.812 63.100 0.020 0.000 0.778 554 P CB 0.959 32.669 31.700 0.015 0.000 0.895 555 M N 2.590 122.201 119.600 0.018 0.000 2.124 555 M HA 0.438 4.920 4.480 0.003 0.000 0.280 555 M C -0.384 175.927 176.300 0.019 0.000 0.954 555 M CA -0.652 54.659 55.300 0.017 0.000 0.958 555 M CB 2.472 35.079 32.600 0.011 0.000 1.611 555 M HN 0.268 nan 8.290 nan 0.000 0.449 556 A N 2.570 125.404 122.820 0.023 0.000 2.310 556 A HA 0.711 5.033 4.320 0.003 0.000 0.300 556 A C -0.117 177.480 177.584 0.021 0.000 1.269 556 A CA -0.151 51.900 52.037 0.024 0.000 0.909 556 A CB 0.403 19.421 19.000 0.030 0.000 1.144 556 A HN 0.746 nan 8.150 nan 0.000 0.540 557 T N 0.221 114.786 114.554 0.019 0.000 2.853 557 T HA 0.528 4.880 4.350 0.003 0.000 0.311 557 T C 0.533 175.242 174.700 0.016 0.000 1.307 557 T CA 0.358 62.468 62.100 0.015 0.000 1.019 557 T CB 1.440 70.315 68.868 0.011 0.000 1.264 557 T HN 0.994 nan 8.240 nan 0.000 0.497 558 T N -0.602 113.960 114.554 0.014 0.000 3.132 558 T HA 0.382 4.734 4.350 0.003 0.000 0.274 558 T C 0.240 174.947 174.700 0.010 0.000 1.011 558 T CA -0.294 61.813 62.100 0.012 0.000 0.899 558 T CB -0.019 68.856 68.868 0.011 0.000 1.089 558 T HN 0.569 nan 8.240 nan 0.000 0.543 559 E N 1.349 121.556 120.200 0.013 0.000 2.115 559 E HA 0.524 4.876 4.350 0.003 0.000 0.282 559 E C 0.531 177.141 176.600 0.016 0.000 0.987 559 E CA -0.804 55.605 56.400 0.014 0.000 0.797 559 E CB 0.708 30.419 29.700 0.019 0.000 1.086 559 E HN 0.490 nan 8.360 nan 0.000 0.397 560 G N 2.380 111.187 108.800 0.012 0.000 2.491 560 G HA2 0.074 4.036 3.960 0.003 0.000 0.238 560 G HA3 0.074 4.036 3.960 0.003 0.000 0.238 560 G C 0.575 175.484 174.900 0.015 0.000 1.277 560 G CA 0.053 45.160 45.100 0.011 0.000 0.851 560 G HN 0.952 nan 8.290 nan 0.000 0.573 561 C N 0.613 119.923 119.300 0.016 0.000 5.688 561 C HA -0.207 4.255 4.460 0.003 0.000 0.291 561 C C 2.364 177.374 174.990 0.033 0.000 2.111 561 C CA 0.644 59.673 59.018 0.018 0.000 1.870 561 C CB -2.029 25.717 27.740 0.011 0.000 2.828 561 C HN 0.831 nan 8.230 nan 0.000 0.449 562 L N 1.760 123.007 121.223 0.041 0.000 1.970 562 L HA -0.100 4.242 4.340 0.003 0.000 0.212 562 L C 2.357 179.256 176.870 0.048 0.000 1.071 562 L CA 2.804 57.681 54.840 0.061 0.000 0.751 562 L CB -0.753 41.337 42.059 0.050 0.000 0.889 562 L HN 0.362 nan 8.230 nan 0.000 0.432 563 V N 0.094 120.026 119.914 0.031 0.000 2.343 563 V HA -0.283 3.839 4.120 0.003 0.000 0.247 563 V C 2.788 178.899 176.094 0.027 0.000 1.051 563 V CA 1.630 63.945 62.300 0.025 0.000 1.036 563 V CB -1.542 30.293 31.823 0.020 0.000 0.654 563 V HN 0.626 nan 8.190 nan 0.000 0.451 564 A N -0.645 122.190 122.820 0.025 0.000 1.877 564 A HA -0.238 4.084 4.320 0.003 0.000 0.216 564 A C 2.564 180.164 177.584 0.026 0.000 1.186 564 A CA 2.275 54.325 52.037 0.022 0.000 0.620 564 A CB -0.847 18.163 19.000 0.017 0.000 0.822 564 A HN 0.463 nan 8.150 nan 0.000 0.443 565 S N -1.040 114.680 115.700 0.034 0.000 2.368 565 S HA -0.138 4.334 4.470 0.003 0.000 0.225 565 S C 2.061 176.692 174.600 0.051 0.000 1.030 565 S CA 2.154 60.378 58.200 0.040 0.000 0.999 565 S CB -0.558 62.673 63.200 0.051 0.000 0.844 565 S HN 0.635 nan 8.310 nan 0.000 0.459 566 T N 1.735 116.323 114.554 0.057 0.000 2.821 566 T HA -0.057 4.295 4.350 0.003 0.000 0.267 566 T C 1.726 176.446 174.700 0.034 0.000 1.046 566 T CA 1.433 63.562 62.100 0.048 0.000 1.139 566 T CB -0.589 68.297 68.868 0.031 0.000 0.871 566 T HN 0.462 nan 8.240 nan 0.000 0.454 567 N N 1.123 119.841 118.700 0.030 0.000 2.084 567 N HA -0.072 4.670 4.740 0.003 0.000 0.190 567 N C 1.918 177.442 175.510 0.024 0.000 1.030 567 N CA 1.155 54.220 53.050 0.026 0.000 0.849 567 N CB -0.171 38.330 38.487 0.022 0.000 1.012 567 N HN 0.275 nan 8.380 nan 0.000 0.423 568 R N -0.553 119.961 120.500 0.023 0.000 2.096 568 R HA -0.060 4.282 4.340 0.003 0.000 0.235 568 R C 2.055 178.367 176.300 0.020 0.000 1.127 568 R CA 1.577 57.688 56.100 0.018 0.000 0.968 568 R CB -0.624 29.685 30.300 0.016 0.000 0.861 568 R HN 0.337 nan 8.270 nan 0.000 0.440 569 G N -0.045 108.770 108.800 0.025 0.000 2.402 569 G HA2 -0.255 3.707 3.960 0.003 0.000 0.216 569 G HA3 -0.255 3.707 3.960 0.003 0.000 0.216 569 G C 1.515 176.427 174.900 0.021 0.000 1.162 569 G CA 0.874 45.989 45.100 0.024 0.000 0.777 569 G HN 0.420 nan 8.290 nan 0.000 0.539 570 C N -0.005 119.310 119.300 0.025 0.000 2.425 570 C HA 0.045 4.507 4.460 0.003 0.000 0.277 570 C C 2.832 177.835 174.990 0.022 0.000 1.280 570 C CA 0.901 59.936 59.018 0.027 0.000 1.744 570 C CB -0.715 27.045 27.740 0.034 0.000 1.989 570 C HN 0.514 nan 8.230 nan 0.000 0.491 571 R N 1.988 122.499 120.500 0.019 0.000 2.080 571 R HA -0.089 4.253 4.340 0.003 0.000 0.236 571 R C 2.158 178.465 176.300 0.013 0.000 1.137 571 R CA 2.276 58.385 56.100 0.015 0.000 0.943 571 R CB -0.863 29.445 30.300 0.013 0.000 0.846 571 R HN 0.419 nan 8.270 nan 0.000 0.431 572 A N 0.219 123.046 122.820 0.012 0.000 1.972 572 A HA -0.093 4.229 4.320 0.003 0.000 0.219 572 A C 2.304 179.894 177.584 0.010 0.000 1.169 572 A CA 1.668 53.711 52.037 0.010 0.000 0.635 572 A CB -0.582 18.423 19.000 0.009 0.000 0.810 572 A HN 0.411 nan 8.150 nan 0.000 0.446 573 I N -0.671 119.906 120.570 0.011 0.000 2.286 573 I HA -0.134 4.038 4.170 0.003 0.000 0.245 573 I C 2.707 178.833 176.117 0.014 0.000 1.104 573 I CA 0.985 62.291 61.300 0.011 0.000 1.397 573 I CB -0.618 37.390 38.000 0.014 0.000 1.072 573 I HN 0.385 nan 8.210 nan 0.000 0.417 574 G N 1.278 110.088 108.800 0.015 0.000 2.421 574 G HA2 -0.166 3.796 3.960 0.003 0.000 0.216 574 G HA3 -0.166 3.796 3.960 0.003 0.000 0.216 574 G C 1.512 176.418 174.900 0.010 0.000 1.171 574 G CA 0.307 45.414 45.100 0.013 0.000 0.775 574 G HN 0.277 nan 8.290 nan 0.000 0.543 575 L N 1.364 122.593 121.223 0.010 0.000 2.737 575 L HA 0.173 4.515 4.340 0.003 0.000 0.246 575 L C 2.030 178.907 176.870 0.011 0.000 1.153 575 L CA 0.408 55.254 54.840 0.009 0.000 0.920 575 L CB -0.059 42.005 42.059 0.009 0.000 1.090 575 L HN 0.350 nan 8.230 nan 0.000 0.430 576 G N -1.792 107.016 108.800 0.013 0.000 3.528 576 G HA2 0.359 4.321 3.960 0.003 0.000 0.266 576 G HA3 0.359 4.321 3.960 0.003 0.000 0.266 576 G C 1.023 175.934 174.900 0.019 0.000 1.004 576 G CA 0.419 45.529 45.100 0.017 0.000 0.853 576 G HN 0.333 nan 8.290 nan 0.000 0.501 577 G N -0.876 107.933 108.800 0.016 0.000 2.157 577 G HA2 0.327 4.289 3.960 0.003 0.000 0.239 577 G HA3 0.327 4.289 3.960 0.003 0.000 0.239 577 G C 1.017 175.928 174.900 0.018 0.000 0.982 577 G CA 0.584 45.694 45.100 0.017 0.000 0.650 577 G HN 2.165 nan 8.290 nan 0.000 0.527 578 G N -1.224 107.588 108.800 0.019 0.000 2.756 578 G HA2 0.472 4.434 3.960 0.003 0.000 0.678 578 G HA3 0.472 4.434 3.960 0.003 0.000 0.678 578 G C 0.073 174.989 174.900 0.027 0.000 1.349 578 G CA 0.789 45.903 45.100 0.023 0.000 0.847 578 G HN 2.272 nan 8.290 nan 0.000 0.548 579 A N -0.383 122.457 122.820 0.033 0.000 2.356 579 A HA 0.960 5.282 4.320 0.003 0.000 0.323 579 A C 0.225 177.833 177.584 0.041 0.000 1.119 579 A CA 0.489 52.543 52.037 0.030 0.000 0.790 579 A CB 1.755 20.770 19.000 0.024 0.000 1.273 579 A HN 1.922 nan 8.150 nan 0.000 0.452 580 S N 0.430 116.153 115.700 0.038 0.000 2.513 580 S HA 0.791 5.263 4.470 0.003 0.000 0.299 580 S C -0.244 174.378 174.600 0.036 0.000 1.087 580 S CA -0.351 57.875 58.200 0.043 0.000 1.012 580 S CB 1.533 64.761 63.200 0.046 0.000 1.044 580 S HN 1.381 nan 8.310 nan 0.000 0.485 581 S N 2.387 118.109 115.700 0.037 0.000 2.595 581 S HA 0.818 5.290 4.470 0.003 0.000 0.281 581 S C -1.463 173.151 174.600 0.023 0.000 1.117 581 S CA -1.096 57.119 58.200 0.026 0.000 0.873 581 S CB 1.584 64.796 63.200 0.020 0.000 1.108 581 S HN 0.520 nan 8.310 nan 0.000 0.477 582 R N 0.878 121.386 120.500 0.014 0.000 2.651 582 R HA 0.524 4.866 4.340 0.003 0.000 0.278 582 R C -1.591 174.710 176.300 0.001 0.000 1.010 582 R CA -0.719 55.387 56.100 0.010 0.000 0.896 582 R CB 1.931 32.237 30.300 0.009 0.000 1.211 582 R HN 0.623 nan 8.270 nan 0.000 0.456 583 V N 5.025 124.939 119.914 0.000 0.000 2.385 583 V HA 0.187 4.309 4.120 0.003 0.000 0.269 583 V C 1.560 177.649 176.094 -0.009 0.000 1.043 583 V CA -0.090 62.207 62.300 -0.005 0.000 0.906 583 V CB 1.075 32.896 31.823 -0.002 0.000 0.995 583 V HN 0.626 nan 8.190 nan 0.000 0.467 584 L N 4.010 125.222 121.223 -0.018 0.000 2.307 584 L HA 0.484 4.826 4.340 0.003 0.000 0.211 584 L C 0.924 177.777 176.870 -0.028 0.000 1.099 584 L CA 0.868 55.692 54.840 -0.027 0.000 0.816 584 L CB -0.047 41.986 42.059 -0.042 0.000 0.952 584 L HN 0.738 nan 8.230 nan 0.000 0.455 585 A N -0.778 122.028 122.820 -0.024 0.000 2.612 585 A HA 0.594 4.916 4.320 0.003 0.000 0.293 585 A C -1.958 175.620 177.584 -0.010 0.000 1.075 585 A CA -0.430 51.594 52.037 -0.021 0.000 0.680 585 A CB 1.780 20.759 19.000 -0.035 0.000 1.279 585 A HN -0.032 nan 8.150 nan 0.000 0.411 586 D N -0.367 120.034 120.400 0.001 0.000 2.763 586 D HA 0.583 5.224 4.640 0.003 0.000 0.235 586 D C -0.527 175.786 176.300 0.023 0.000 1.334 586 D CA 0.841 54.847 54.000 0.011 0.000 0.950 586 D CB 1.629 42.438 40.800 0.015 0.000 1.433 586 D HN 1.497 nan 8.370 nan 0.000 0.580 587 G N 2.517 111.333 108.800 0.027 0.000 1.895 587 G HA2 0.372 4.334 3.960 0.003 0.000 0.302 587 G HA3 0.372 4.334 3.960 0.003 0.000 0.302 587 G C -0.986 173.945 174.900 0.051 0.000 1.691 587 G CA -0.906 44.221 45.100 0.045 0.000 0.929 587 G HN 0.369 nan 8.290 nan 0.000 0.629 588 M N 2.450 122.093 119.600 0.072 0.000 2.241 588 M HA 0.745 5.227 4.480 0.003 0.000 0.335 588 M C 0.809 177.172 176.300 0.106 0.000 1.122 588 M CA -0.316 55.031 55.300 0.079 0.000 1.164 588 M CB 0.889 33.538 32.600 0.082 0.000 1.459 588 M HN 0.879 nan 8.290 nan 0.000 0.461 589 T N 1.460 116.077 114.554 0.105 0.000 2.887 589 T HA 0.893 5.245 4.350 0.003 0.000 0.292 589 T C -1.070 173.729 174.700 0.164 0.000 1.087 589 T CA -0.998 61.184 62.100 0.136 0.000 1.009 589 T CB 1.712 70.633 68.868 0.089 0.000 1.203 589 T HN 0.740 nan 8.240 nan 0.000 0.518 590 R N -0.273 120.366 120.500 0.231 0.000 2.515 590 R HA 0.638 4.980 4.340 0.003 0.000 0.278 590 R C -0.634 175.872 176.300 0.343 0.000 1.107 590 R CA -0.404 55.841 56.100 0.241 0.000 0.945 590 R CB 1.552 31.979 30.300 0.211 0.000 1.219 590 R HN 1.165 nan 8.270 nan 0.000 0.434 591 G N 5.496 114.485 108.800 0.315 0.000 3.678 591 G HA2 0.361 4.323 3.960 0.003 0.000 0.344 591 G HA3 0.361 4.323 3.960 0.003 0.000 0.344 591 G C -2.507 172.630 174.900 0.396 0.000 1.450 591 G CA -1.211 44.145 45.100 0.426 0.000 1.078 591 G HN 0.456 nan 8.290 nan 0.000 0.474 592 P HA 0.233 nan 4.420 nan 0.000 0.272 592 P C -0.300 177.090 177.300 0.149 0.000 1.240 592 P CA -0.283 62.953 63.100 0.227 0.000 0.791 592 P CB 2.388 34.207 31.700 0.199 0.000 0.978 593 V N 2.755 122.680 119.914 0.018 0.000 2.448 593 V HA 0.479 4.601 4.120 0.003 0.000 0.295 593 V C -0.303 175.673 176.094 -0.197 0.000 1.025 593 V CA -0.711 61.431 62.300 -0.263 0.000 0.859 593 V CB 1.405 33.026 31.823 -0.337 0.000 0.988 593 V HN 0.458 nan 8.190 nan 0.000 0.431 594 V N 4.680 124.446 119.914 -0.246 0.000 2.960 594 V HA 0.869 4.991 4.120 0.003 0.000 0.315 594 V C -0.755 175.228 176.094 -0.185 0.000 1.087 594 V CA -1.105 61.105 62.300 -0.150 0.000 0.982 594 V CB 2.089 33.865 31.823 -0.080 0.000 1.039 594 V HN 1.071 nan 8.190 nan 0.000 0.437 595 R N 2.369 122.798 120.500 -0.118 0.000 2.621 595 R HA 0.846 5.188 4.340 0.003 0.000 0.284 595 R C -1.633 174.628 176.300 -0.064 0.000 0.998 595 R CA -0.749 55.289 56.100 -0.104 0.000 0.895 595 R CB 1.650 31.899 30.300 -0.087 0.000 1.195 595 R HN 0.615 nan 8.270 nan 0.000 0.450 596 L N 2.743 123.925 121.223 -0.068 0.000 2.416 596 L HA 0.510 4.852 4.340 0.003 0.000 0.263 596 L C -1.576 175.279 176.870 -0.026 0.000 1.065 596 L CA -2.321 52.493 54.840 -0.044 0.000 0.798 596 L CB 1.387 43.403 42.059 -0.072 0.000 1.267 596 L HN 0.507 nan 8.230 nan 0.000 0.467 597 P HA -0.027 nan 4.420 nan 0.000 0.217 597 P C -0.435 176.860 177.300 -0.008 0.000 1.151 597 P CA 1.185 64.283 63.100 -0.003 0.000 0.828 597 P CB 0.341 32.045 31.700 0.007 0.000 0.788 598 R N -2.383 118.110 120.500 -0.011 0.000 2.808 598 R HA 0.536 4.878 4.340 0.003 0.000 0.272 598 R C 0.804 177.091 176.300 -0.021 0.000 0.995 598 R CA -0.578 55.515 56.100 -0.011 0.000 0.917 598 R CB 0.649 30.947 30.300 -0.003 0.000 1.217 598 R HN -0.165 nan 8.270 nan 0.000 0.471 599 A N 0.524 123.333 122.820 -0.018 0.000 1.940 599 A HA -0.151 4.171 4.320 0.003 0.000 0.219 599 A C 1.810 179.379 177.584 -0.024 0.000 1.176 599 A CA 1.769 53.792 52.037 -0.023 0.000 0.631 599 A CB -0.708 18.284 19.000 -0.013 0.000 0.814 599 A HN 0.754 nan 8.150 nan 0.000 0.446 600 C N -0.141 119.151 119.300 -0.012 0.000 2.411 600 C HA -0.100 4.362 4.460 0.003 0.000 0.279 600 C C 2.245 177.229 174.990 -0.010 0.000 1.288 600 C CA 1.004 60.019 59.018 -0.005 0.000 1.764 600 C CB -1.109 26.634 27.740 0.005 0.000 1.974 600 C HN 0.606 nan 8.230 nan 0.000 0.498 601 D N 1.108 121.496 120.400 -0.020 0.000 2.137 601 D HA -0.077 4.565 4.640 0.003 0.000 0.202 601 D C 2.326 178.562 176.300 -0.108 0.000 0.970 601 D CA 1.819 55.798 54.000 -0.034 0.000 0.837 601 D CB -0.673 40.115 40.800 -0.020 0.000 0.981 601 D HN 0.615 nan 8.370 nan 0.000 0.475 602 S N 1.097 116.735 115.700 -0.103 0.000 2.399 602 S HA -0.068 4.404 4.470 0.003 0.000 0.231 602 S C 2.176 176.705 174.600 -0.118 0.000 1.022 602 S CA 1.128 59.246 58.200 -0.137 0.000 0.983 602 S CB -0.309 62.827 63.200 -0.107 0.000 0.803 602 S HN 0.237 nan 8.310 nan 0.000 0.480 603 A N 1.645 124.423 122.820 -0.070 0.000 1.930 603 A HA -0.043 4.279 4.320 0.003 0.000 0.217 603 A C 2.187 179.753 177.584 -0.031 0.000 1.175 603 A CA 1.424 53.436 52.037 -0.042 0.000 0.627 603 A CB -0.726 18.263 19.000 -0.019 0.000 0.815 603 A HN 0.681 nan 8.150 nan 0.000 0.443 604 E N -0.100 120.080 120.200 -0.033 0.000 2.106 604 E HA -0.115 4.237 4.350 0.003 0.000 0.192 604 E C 1.810 178.399 176.600 -0.018 0.000 0.984 604 E CA 1.333 57.745 56.400 0.020 0.000 0.806 604 E CB -0.059 29.679 29.700 0.063 0.000 0.750 604 E HN 0.348 nan 8.360 nan 0.000 0.458 605 V N 1.524 121.280 119.914 -0.263 0.000 2.358 605 V HA -0.237 3.885 4.120 0.003 0.000 0.246 605 V C 2.499 178.556 176.094 -0.062 0.000 1.047 605 V CA 2.037 64.070 62.300 -0.445 0.000 1.035 605 V CB -0.525 30.882 31.823 -0.693 0.000 0.658 605 V HN 0.260 nan 8.190 nan 0.000 0.452 606 K N 0.590 120.954 120.400 -0.061 0.000 2.032 606 K HA -0.196 4.126 4.320 0.003 0.000 0.209 606 K C 2.180 178.801 176.600 0.034 0.000 1.048 606 K CA 1.703 57.979 56.287 -0.019 0.000 0.927 606 K CB -0.356 32.115 32.500 -0.048 0.000 0.712 606 K HN 0.410 nan 8.250 nan 0.000 0.441 607 A N 0.405 123.259 122.820 0.057 0.000 1.902 607 A HA -0.185 4.137 4.320 0.003 0.000 0.217 607 A C 1.934 179.599 177.584 0.134 0.000 1.181 607 A CA 1.403 53.485 52.037 0.074 0.000 0.623 607 A CB -1.062 17.986 19.000 0.080 0.000 0.818 607 A HN 0.734 nan 8.150 nan 0.000 0.443 608 W N 0.609 121.923 121.300 0.024 0.000 2.355 608 W HA -0.134 4.528 4.660 0.003 0.000 0.309 608 W C 1.662 178.202 176.519 0.035 0.000 1.206 608 W CA 1.818 59.203 57.345 0.067 0.000 1.284 608 W CB -0.276 29.304 29.460 0.201 0.000 1.145 608 W HN 0.236 nan 8.180 nan 0.000 0.502 609 L N 0.454 121.848 121.223 0.285 0.000 2.265 609 L HA -0.180 4.162 4.340 0.003 0.000 0.215 609 L C 1.870 178.709 176.870 -0.052 0.000 1.117 609 L CA 1.411 56.314 54.840 0.105 0.000 0.782 609 L CB -0.593 41.560 42.059 0.155 0.000 0.914 609 L HN 0.076 nan 8.230 nan 0.000 0.441 610 E N -0.919 119.244 120.200 -0.061 0.000 2.474 610 E HA -0.011 4.341 4.350 0.003 0.000 0.194 610 E C 0.744 177.266 176.600 -0.131 0.000 1.041 610 E CA 0.101 56.443 56.400 -0.097 0.000 0.874 610 E CB 0.275 29.934 29.700 -0.068 0.000 0.914 610 E HN 0.433 nan 8.360 nan 0.000 0.498 611 T N -1.093 113.354 114.554 -0.180 0.000 2.910 611 T HA 0.068 4.420 4.350 0.003 0.000 0.293 611 T C 1.445 176.032 174.700 -0.189 0.000 1.015 611 T CA -0.144 61.844 62.100 -0.187 0.000 1.094 611 T CB 1.727 70.449 68.868 -0.243 0.000 0.968 611 T HN -0.004 nan 8.240 nan 0.000 0.521 612 S N 1.434 117.059 115.700 -0.125 0.000 2.419 612 S HA -0.150 4.322 4.470 0.003 0.000 0.233 612 S C 1.385 175.944 174.600 -0.068 0.000 1.016 612 S CA 0.893 59.054 58.200 -0.065 0.000 0.974 612 S CB -0.566 62.606 63.200 -0.046 0.000 0.786 612 S HN 0.838 nan 8.310 nan 0.000 0.492 613 E N 1.745 121.853 120.200 -0.153 0.000 2.112 613 E HA 0.178 4.530 4.350 0.003 0.000 0.190 613 E C 2.258 178.638 176.600 -0.368 0.000 0.979 613 E CA 0.862 57.156 56.400 -0.177 0.000 0.814 613 E CB -0.992 28.628 29.700 -0.132 0.000 0.762 613 E HN 0.602 nan 8.360 nan 0.000 0.460 614 G N 0.350 108.717 108.800 -0.722 0.000 2.403 614 G HA2 -0.243 3.718 3.960 0.003 0.000 0.216 614 G HA3 -0.243 3.718 3.960 0.003 0.000 0.216 614 G C 1.368 175.789 174.900 -0.798 0.000 1.154 614 G CA 0.397 44.575 45.100 -1.536 0.000 0.784 614 G HN 0.231 nan 8.290 nan 0.000 0.538 615 F N 2.525 122.173 119.950 -0.503 0.000 2.102 615 F HA 0.068 4.598 4.527 0.004 0.000 0.298 615 F C 2.780 178.500 175.800 -0.132 0.000 1.105 615 F CA 1.280 59.130 58.000 -0.250 0.000 1.239 615 F CB -0.448 38.439 39.000 -0.188 0.000 0.991 615 F HN 0.220 nan 8.300 nan 0.000 0.474 616 A N 0.055 122.762 122.820 -0.188 0.000 1.917 616 A HA -0.219 4.103 4.320 0.003 0.000 0.219 616 A C 2.404 179.893 177.584 -0.159 0.000 1.182 616 A CA 2.262 54.186 52.037 -0.189 0.000 0.633 616 A CB -1.706 17.267 19.000 -0.046 0.000 0.819 616 A HN 0.483 nan 8.150 nan 0.000 0.448 617 V N -0.080 119.777 119.914 -0.095 0.000 2.407 617 V HA -0.177 3.945 4.120 0.003 0.000 0.248 617 V C 2.102 178.229 176.094 0.054 0.000 1.055 617 V CA 2.107 64.429 62.300 0.036 0.000 1.049 617 V CB -0.512 31.406 31.823 0.158 0.000 0.662 617 V HN 0.465 nan 8.190 nan 0.000 0.455 618 I N 0.605 121.172 120.570 -0.005 0.000 2.252 618 I HA -0.176 3.996 4.170 0.003 0.000 0.245 618 I C 2.516 178.627 176.117 -0.010 0.000 1.102 618 I CA 2.238 63.582 61.300 0.073 0.000 1.385 618 I CB -1.401 36.666 38.000 0.111 0.000 1.064 618 I HN 0.449 nan 8.210 nan 0.000 0.414 619 K N 1.012 121.226 120.400 -0.311 0.000 2.147 619 K HA -0.229 4.092 4.320 0.003 0.000 0.205 619 K C 2.069 178.663 176.600 -0.011 0.000 1.049 619 K CA 1.478 57.605 56.287 -0.267 0.000 0.936 619 K CB 0.012 32.168 32.500 -0.574 0.000 0.722 619 K HN 0.311 nan 8.250 nan 0.000 0.446 620 E N -0.001 120.188 120.200 -0.018 0.000 2.031 620 E HA -0.193 4.159 4.350 0.003 0.000 0.193 620 E C 1.803 178.449 176.600 0.076 0.000 0.994 620 E CA 1.149 57.570 56.400 0.035 0.000 0.800 620 E CB -0.184 29.536 29.700 0.033 0.000 0.752 620 E HN 0.419 nan 8.360 nan 0.000 0.447 621 A N 0.279 123.162 122.820 0.105 0.000 1.972 621 A HA -0.152 4.170 4.320 0.003 0.000 0.219 621 A C 1.954 179.599 177.584 0.101 0.000 1.169 621 A CA 1.114 53.214 52.037 0.104 0.000 0.635 621 A CB -0.745 18.337 19.000 0.136 0.000 0.810 621 A HN 0.511 nan 8.150 nan 0.000 0.446 622 F N 0.938 120.896 119.950 0.013 0.000 2.128 622 F HA -0.098 4.431 4.527 0.004 0.000 0.295 622 F C 1.552 177.355 175.800 0.004 0.000 1.100 622 F CA 1.870 59.872 58.000 0.004 0.000 1.260 622 F CB -0.014 39.013 39.000 0.044 0.000 1.009 622 F HN 0.212 nan 8.300 nan 0.000 0.476 623 D N -0.318 120.219 120.400 0.229 0.000 2.264 623 D HA -0.127 4.515 4.640 0.003 0.000 0.208 623 D C 2.378 178.680 176.300 0.003 0.000 0.966 623 D CA 1.313 55.390 54.000 0.129 0.000 0.864 623 D CB -0.507 40.375 40.800 0.136 0.000 0.933 623 D HN 0.350 nan 8.370 nan 0.000 0.499 624 S N -0.421 115.272 115.700 -0.012 0.000 2.595 624 S HA -0.104 4.368 4.470 0.003 0.000 0.235 624 S C 1.787 176.348 174.600 -0.065 0.000 0.974 624 S CA 1.242 59.423 58.200 -0.031 0.000 0.942 624 S CB -0.612 62.582 63.200 -0.011 0.000 0.766 624 S HN 0.332 nan 8.310 nan 0.000 0.536 625 T N -2.334 112.150 114.554 -0.118 0.000 3.065 625 T HA 0.344 4.696 4.350 0.003 0.000 0.252 625 T C 0.552 175.191 174.700 -0.101 0.000 1.099 625 T CA 0.323 62.344 62.100 -0.131 0.000 1.063 625 T CB -0.010 68.729 68.868 -0.215 0.000 0.948 625 T HN 0.355 nan 8.240 nan 0.000 0.506 626 S N -1.037 114.610 115.700 -0.089 0.000 2.567 626 S HA 0.454 4.926 4.470 0.003 0.000 0.270 626 S C 0.277 174.823 174.600 -0.089 0.000 1.152 626 S CA -0.903 57.265 58.200 -0.053 0.000 0.835 626 S CB 1.464 64.669 63.200 0.008 0.000 1.115 626 S HN 0.201 nan 8.310 nan 0.000 0.459 627 R N 0.661 121.042 120.500 -0.198 0.000 2.092 627 R HA 0.025 4.367 4.340 0.003 0.000 0.231 627 R C 0.980 177.010 176.300 -0.451 0.000 1.119 627 R CA 1.846 57.694 56.100 -0.420 0.000 0.970 627 R CB -0.316 29.543 30.300 -0.736 0.000 0.864 627 R HN 0.666 nan 8.270 nan 0.000 0.440 628 F N 0.399 120.362 119.950 0.021 0.000 2.743 628 F HA 0.252 4.781 4.527 0.003 0.000 0.297 628 F C 1.115 176.960 175.800 0.075 0.000 1.131 628 F CA -0.411 57.613 58.000 0.040 0.000 1.426 628 F CB 0.103 39.122 39.000 0.032 0.000 1.116 628 F HN -0.109 nan 8.300 nan 0.000 0.583 629 A N 2.019 124.956 122.820 0.194 0.000 2.639 629 A HA 0.277 4.599 4.320 0.003 0.000 0.295 629 A C 0.245 178.003 177.584 0.290 0.000 1.443 629 A CA -0.130 52.045 52.037 0.231 0.000 1.117 629 A CB -0.438 18.573 19.000 0.017 0.000 1.098 629 A HN 0.112 nan 8.150 nan 0.000 0.552 630 R N 2.921 123.604 120.500 0.306 0.000 2.363 630 R HA 0.213 4.555 4.340 0.003 0.000 0.297 630 R C -0.952 175.459 176.300 0.185 0.000 1.208 630 R CA -0.854 55.378 56.100 0.219 0.000 1.121 630 R CB 0.662 31.054 30.300 0.154 0.000 1.124 630 R HN 0.636 nan 8.270 nan 0.000 0.561 631 L N 2.615 123.919 121.223 0.134 0.000 2.540 631 L HA -0.043 4.298 4.340 0.003 0.000 0.276 631 L C 0.685 177.609 176.870 0.090 0.000 1.212 631 L CA 1.118 55.908 54.840 -0.083 0.000 0.893 631 L CB 0.473 42.337 42.059 -0.325 0.000 1.138 631 L HN 0.499 nan 8.230 nan 0.000 0.491 632 Q N 3.570 123.423 119.800 0.088 0.000 3.042 632 Q HA 0.309 4.651 4.340 0.003 0.000 0.201 632 Q C -0.421 175.660 176.000 0.135 0.000 1.156 632 Q CA -0.741 55.133 55.803 0.119 0.000 0.440 632 Q CB 0.162 28.930 28.738 0.049 0.000 5.406 632 Q HN 0.645 nan 8.270 nan 0.000 0.316 633 K N 0.380 120.777 120.400 -0.006 0.000 2.276 633 K HA 0.245 4.567 4.320 0.003 0.000 0.259 633 K C -0.773 175.803 176.600 -0.040 0.000 1.001 633 K CA 0.059 56.283 56.287 -0.105 0.000 0.927 633 K CB 0.391 32.834 32.500 -0.095 0.000 0.969 633 K HN 0.300 nan 8.250 nan 0.000 0.490 634 L N 2.388 123.558 121.223 -0.087 0.000 2.325 634 L HA 0.237 4.579 4.340 0.003 0.000 0.281 634 L C -1.058 175.791 176.870 -0.035 0.000 1.004 634 L CA -0.975 53.817 54.840 -0.080 0.000 0.823 634 L CB 1.384 43.399 42.059 -0.072 0.000 1.236 634 L HN 0.779 nan 8.230 nan 0.000 0.415 635 H N 2.321 121.349 119.070 -0.070 0.000 2.541 635 H HA 0.427 4.985 4.556 0.003 0.000 0.316 635 H C -0.423 174.965 175.328 0.100 0.000 1.043 635 H CA -0.362 55.691 56.048 0.009 0.000 1.232 635 H CB 1.140 30.914 29.762 0.020 0.000 1.406 635 H HN 0.578 nan 8.280 nan 0.000 0.469 636 T N 1.509 115.834 114.554 -0.381 0.000 2.888 636 T HA 0.612 4.963 4.350 0.003 0.000 0.284 636 T C -0.427 174.103 174.700 -0.284 0.000 1.017 636 T CA -1.025 60.944 62.100 -0.219 0.000 1.022 636 T CB 1.682 70.462 68.868 -0.147 0.000 1.013 636 T HN 0.460 nan 8.240 nan 0.000 0.465 637 S N 1.328 116.923 115.700 -0.176 0.000 2.548 637 S HA 0.657 5.129 4.470 0.003 0.000 0.276 637 S C -1.117 173.448 174.600 -0.059 0.000 1.129 637 S CA -0.882 57.236 58.200 -0.137 0.000 0.931 637 S CB 0.673 63.767 63.200 -0.176 0.000 1.068 637 S HN 0.740 nan 8.310 nan 0.000 0.480 638 I N 3.072 123.627 120.570 -0.026 0.000 2.460 638 I HA 0.667 4.839 4.170 0.003 0.000 0.298 638 I C 0.026 176.168 176.117 0.042 0.000 0.989 638 I CA -0.672 60.631 61.300 0.005 0.000 1.173 638 I CB 1.878 39.864 38.000 -0.023 0.000 1.338 638 I HN 0.762 nan 8.210 nan 0.000 0.456 639 A N 4.943 127.812 122.820 0.081 0.000 2.943 639 A HA 0.675 4.997 4.320 0.003 0.000 0.327 639 A C 0.350 177.963 177.584 0.048 0.000 1.141 639 A CA 0.110 52.198 52.037 0.085 0.000 0.773 639 A CB 0.236 19.341 19.000 0.175 0.000 1.143 639 A HN 1.085 nan 8.150 nan 0.000 0.463 640 G N 2.711 111.522 108.800 0.019 0.000 2.561 640 G HA2 -0.374 3.588 3.960 0.003 0.000 0.289 640 G HA3 -0.374 3.588 3.960 0.003 0.000 0.289 640 G C 1.080 175.972 174.900 -0.014 0.000 1.169 640 G CA 0.787 45.890 45.100 0.005 0.000 0.980 640 G HN 1.584 nan 8.290 nan 0.000 0.550 641 R N 1.275 121.762 120.500 -0.020 0.000 2.313 641 R HA 0.170 4.512 4.340 0.003 0.000 0.199 641 R C 0.230 176.486 176.300 -0.073 0.000 0.958 641 R CA 0.621 56.696 56.100 -0.041 0.000 1.047 641 R CB -0.249 30.032 30.300 -0.032 0.000 0.955 641 R HN 0.355 nan 8.270 nan 0.000 0.481 642 N N 1.265 119.920 118.700 -0.076 0.000 2.524 642 N HA 0.245 4.987 4.740 0.003 0.000 0.283 642 N C -1.398 173.983 175.510 -0.216 0.000 1.142 642 N CA -0.485 52.462 53.050 -0.173 0.000 0.984 642 N CB 1.568 39.966 38.487 -0.148 0.000 1.155 642 N HN 0.083 nan 8.380 nan 0.000 0.467 643 L N 2.704 123.708 121.223 -0.364 0.000 2.406 643 L HA 0.448 4.790 4.340 0.003 0.000 0.272 643 L C -1.841 174.754 176.870 -0.458 0.000 0.980 643 L CA -0.666 54.000 54.840 -0.290 0.000 0.831 643 L CB 0.741 42.687 42.059 -0.188 0.000 1.253 643 L HN 0.440 nan 8.230 nan 0.000 0.406 644 Y N 5.668 125.829 120.300 -0.231 0.000 2.331 644 Y HA 0.646 5.199 4.550 0.004 0.000 0.338 644 Y C -0.133 175.657 175.900 -0.183 0.000 0.992 644 Y CA -0.480 57.443 58.100 -0.295 0.000 1.121 644 Y CB 1.445 39.430 38.460 -0.791 0.000 1.184 644 Y HN 0.395 nan 8.280 nan 0.000 0.469 645 I N 4.097 124.751 120.570 0.140 0.000 2.410 645 I HA 0.402 4.574 4.170 0.003 0.000 0.286 645 I C -0.287 175.971 176.117 0.235 0.000 1.009 645 I CA -0.783 60.576 61.300 0.098 0.000 1.111 645 I CB 1.603 39.598 38.000 -0.008 0.000 1.262 645 I HN 0.460 nan 8.210 nan 0.000 0.443 646 R N 6.089 126.725 120.500 0.227 0.000 2.204 646 R HA 0.451 4.793 4.340 0.003 0.000 0.341 646 R C -1.327 174.982 176.300 0.016 0.000 1.035 646 R CA -0.500 55.736 56.100 0.228 0.000 0.887 646 R CB 0.518 30.933 30.300 0.193 0.000 1.114 646 R HN 0.350 nan 8.270 nan 0.000 0.473 647 F N 2.335 122.352 119.950 0.113 0.000 2.396 647 F HA 0.258 4.787 4.527 0.004 0.000 0.343 647 F C 0.570 176.368 175.800 -0.004 0.000 1.104 647 F CA 0.021 58.027 58.000 0.010 0.000 1.161 647 F CB 1.444 40.445 39.000 0.002 0.000 1.146 647 F HN 0.359 nan 8.300 nan 0.000 0.522 648 Q N 2.399 122.247 119.800 0.081 0.000 2.285 648 Q HA 0.589 4.931 4.340 0.003 0.000 0.269 648 Q C -1.342 174.679 176.000 0.035 0.000 1.030 648 Q CA -0.505 55.339 55.803 0.068 0.000 0.788 648 Q CB 2.066 30.828 28.738 0.039 0.000 1.266 648 Q HN 0.728 nan 8.270 nan 0.000 0.438 649 S N 2.758 118.517 115.700 0.099 0.000 2.550 649 S HA 0.576 5.048 4.470 0.003 0.000 0.270 649 S C -1.157 173.534 174.600 0.152 0.000 1.145 649 S CA -0.799 57.483 58.200 0.138 0.000 0.852 649 S CB 1.291 64.651 63.200 0.266 0.000 1.119 649 S HN 0.658 nan 8.310 nan 0.000 0.465 650 R N 1.193 121.780 120.500 0.146 0.000 2.726 650 R HA 0.440 4.782 4.340 0.003 0.000 0.272 650 R C 0.222 176.611 176.300 0.150 0.000 1.097 650 R CA 0.195 56.369 56.100 0.122 0.000 1.198 650 R CB 0.570 30.940 30.300 0.117 0.000 1.114 650 R HN 0.844 nan 8.270 nan 0.000 0.550 651 S N -1.589 114.166 115.700 0.092 0.000 2.924 651 S HA 0.249 4.720 4.470 0.003 0.000 0.244 651 S C 0.688 175.205 174.600 -0.138 0.000 0.842 651 S CA -0.135 58.098 58.200 0.056 0.000 1.086 651 S CB 0.436 63.656 63.200 0.033 0.000 1.295 651 S HN 1.081 nan 8.310 nan 0.000 0.500 652 G N 3.003 111.732 108.800 -0.118 0.000 2.611 652 G HA2 -0.327 3.635 3.960 0.003 0.000 0.301 652 G HA3 -0.327 3.635 3.960 0.003 0.000 0.301 652 G C 0.109 174.856 174.900 -0.255 0.000 1.233 652 G CA 0.800 45.685 45.100 -0.358 0.000 0.993 652 G HN 0.491 nan 8.290 nan 0.000 0.553 653 D N 1.974 122.176 120.400 -0.330 0.000 2.349 653 D HA 0.420 5.062 4.640 0.003 0.000 0.214 653 D C 1.258 177.452 176.300 -0.177 0.000 1.063 653 D CA 0.776 54.658 54.000 -0.196 0.000 0.847 653 D CB 0.285 40.986 40.800 -0.163 0.000 0.933 653 D HN 0.723 nan 8.370 nan 0.000 0.513 654 A N 1.132 123.826 122.820 -0.209 0.000 2.302 654 A HA 0.221 4.543 4.320 0.003 0.000 0.285 654 A C 1.286 178.813 177.584 -0.095 0.000 1.105 654 A CA -0.420 51.529 52.037 -0.146 0.000 0.816 654 A CB 1.137 20.048 19.000 -0.149 0.000 1.067 654 A HN 0.001 nan 8.150 nan 0.000 0.489 655 M N 1.668 121.222 119.600 -0.077 0.000 2.202 655 M HA -0.050 4.432 4.480 0.003 0.000 0.262 655 M C 1.330 177.619 176.300 -0.018 0.000 1.063 655 M CA 2.584 57.854 55.300 -0.051 0.000 1.097 655 M CB -0.916 31.650 32.600 -0.057 0.000 1.382 655 M HN 1.746 nan 8.290 nan 0.000 0.413 656 G N -0.348 108.441 108.800 -0.018 0.000 2.157 656 G HA2 -0.254 3.708 3.960 0.003 0.000 0.248 656 G HA3 -0.254 3.708 3.960 0.003 0.000 0.248 656 G C 0.862 175.784 174.900 0.036 0.000 0.979 656 G CA 0.652 45.760 45.100 0.014 0.000 0.650 656 G HN 0.424 nan 8.290 nan 0.000 0.529 657 M N 0.196 119.812 119.600 0.027 0.000 2.067 657 M HA -0.080 4.402 4.480 0.003 0.000 0.260 657 M C 2.452 178.770 176.300 0.030 0.000 1.069 657 M CA 1.995 57.318 55.300 0.039 0.000 1.117 657 M CB -0.843 31.776 32.600 0.032 0.000 1.334 657 M HN 0.339 nan 8.290 nan 0.000 0.407 658 N N 0.233 118.941 118.700 0.013 0.000 2.120 658 N HA -0.159 4.582 4.740 0.003 0.000 0.188 658 N C 1.696 177.201 175.510 -0.009 0.000 1.024 658 N CA 1.247 54.298 53.050 0.001 0.000 0.852 658 N CB -0.441 38.044 38.487 -0.004 0.000 1.003 658 N HN 0.389 nan 8.380 nan 0.000 0.424 659 M N 0.437 120.037 119.600 -0.000 0.000 2.086 659 M HA -0.113 4.369 4.480 0.003 0.000 0.261 659 M C 1.434 177.710 176.300 -0.041 0.000 1.067 659 M CA 1.376 56.668 55.300 -0.012 0.000 1.116 659 M CB 0.062 32.680 32.600 0.030 0.000 1.348 659 M HN -0.024 nan 8.290 nan 0.000 0.407 660 I N -0.295 120.304 120.570 0.048 0.000 2.394 660 I HA -0.188 3.984 4.170 0.003 0.000 0.251 660 I C 2.346 178.496 176.117 0.054 0.000 1.136 660 I CA 1.100 62.486 61.300 0.145 0.000 1.425 660 I CB -1.624 36.518 38.000 0.237 0.000 1.079 660 I HN 0.292 nan 8.210 nan 0.000 0.425 661 S N 0.956 116.663 115.700 0.011 0.000 2.368 661 S HA -0.144 4.328 4.470 0.003 0.000 0.224 661 S C 1.962 176.510 174.600 -0.086 0.000 1.029 661 S CA 1.173 59.362 58.200 -0.018 0.000 0.988 661 S CB -0.067 63.131 63.200 -0.003 0.000 0.838 661 S HN 0.448 nan 8.310 nan 0.000 0.462 662 K N 0.758 121.088 120.400 -0.116 0.000 2.026 662 K HA -0.050 4.271 4.320 0.003 0.000 0.208 662 K C 2.413 178.849 176.600 -0.275 0.000 1.048 662 K CA 1.208 57.401 56.287 -0.157 0.000 0.929 662 K CB -0.614 31.805 32.500 -0.137 0.000 0.713 662 K HN 0.410 nan 8.250 nan 0.000 0.439 663 G N 0.697 109.198 108.800 -0.499 0.000 2.440 663 G HA2 -0.256 3.706 3.960 0.003 0.000 0.218 663 G HA3 -0.256 3.706 3.960 0.003 0.000 0.218 663 G C 1.484 176.083 174.900 -0.503 0.000 1.154 663 G CA 1.405 45.893 45.100 -1.019 0.000 0.767 663 G HN 0.227 nan 8.290 nan 0.000 0.552 664 T N 0.912 115.310 114.554 -0.259 0.000 2.708 664 T HA -0.082 4.270 4.350 0.003 0.000 0.266 664 T C 2.188 176.733 174.700 -0.260 0.000 1.037 664 T CA 1.612 63.471 62.100 -0.401 0.000 1.146 664 T CB -0.210 68.449 68.868 -0.348 0.000 0.865 664 T HN 0.482 nan 8.240 nan 0.000 0.435 665 E N 0.604 120.710 120.200 -0.157 0.000 2.085 665 E HA -0.162 4.190 4.350 0.003 0.000 0.194 665 E C 2.289 178.854 176.600 -0.058 0.000 0.994 665 E CA 1.108 57.455 56.400 -0.088 0.000 0.801 665 E CB -0.088 29.568 29.700 -0.072 0.000 0.743 665 E HN 0.191 nan 8.360 nan 0.000 0.453 666 K N 0.793 121.145 120.400 -0.079 0.000 2.057 666 K HA -0.073 4.248 4.320 0.003 0.000 0.206 666 K C 1.838 178.460 176.600 0.035 0.000 1.050 666 K CA 1.307 57.575 56.287 -0.033 0.000 0.935 666 K CB -0.308 32.147 32.500 -0.075 0.000 0.715 666 K HN 0.119 nan 8.250 nan 0.000 0.439 667 A N 0.361 123.208 122.820 0.045 0.000 1.930 667 A HA -0.076 4.246 4.320 0.003 0.000 0.217 667 A C 2.118 179.819 177.584 0.196 0.000 1.175 667 A CA 1.380 53.518 52.037 0.169 0.000 0.627 667 A CB -0.583 18.563 19.000 0.242 0.000 0.815 667 A HN 0.296 nan 8.150 nan 0.000 0.443 668 L N -0.851 120.439 121.223 0.111 0.000 2.109 668 L HA -0.104 4.238 4.340 0.003 0.000 0.207 668 L C 2.874 179.833 176.870 0.149 0.000 1.086 668 L CA 1.297 56.225 54.840 0.147 0.000 0.760 668 L CB -0.441 41.664 42.059 0.077 0.000 0.910 668 L HN 0.506 nan 8.230 nan 0.000 0.437 669 S N 0.357 116.122 115.700 0.108 0.000 2.368 669 S HA -0.235 4.237 4.470 0.003 0.000 0.225 669 S C 2.081 176.786 174.600 0.174 0.000 1.030 669 S CA 1.725 59.999 58.200 0.122 0.000 0.999 669 S CB -0.032 63.211 63.200 0.071 0.000 0.844 669 S HN 0.225 nan 8.310 nan 0.000 0.459 670 K N 1.023 121.529 120.400 0.177 0.000 2.057 670 K HA 0.042 4.364 4.320 0.003 0.000 0.207 670 K C 1.963 178.737 176.600 0.290 0.000 1.049 670 K CA 1.374 57.792 56.287 0.219 0.000 0.931 670 K CB -0.929 31.711 32.500 0.234 0.000 0.714 670 K HN 0.404 nan 8.250 nan 0.000 0.440 671 L N 0.579 121.975 121.223 0.289 0.000 2.141 671 L HA -0.106 4.236 4.340 0.003 0.000 0.209 671 L C 2.238 179.284 176.870 0.294 0.000 1.094 671 L CA 1.849 56.860 54.840 0.286 0.000 0.763 671 L CB -0.626 41.602 42.059 0.282 0.000 0.908 671 L HN 0.477 nan 8.230 nan 0.000 0.437 672 H N -0.704 118.453 119.070 0.145 0.000 2.491 672 H HA -0.109 4.449 4.556 0.003 0.000 0.290 672 H C 1.601 176.962 175.328 0.055 0.000 1.050 672 H CA 1.368 57.477 56.048 0.101 0.000 1.309 672 H CB 0.481 30.281 29.762 0.064 0.000 1.392 672 H HN 0.552 nan 8.280 nan 0.000 0.554 673 E N -0.539 119.667 120.200 0.009 0.000 2.216 673 E HA -0.123 4.229 4.350 0.003 0.000 0.192 673 E C 1.318 177.747 176.600 -0.285 0.000 0.988 673 E CA 0.570 56.877 56.400 -0.156 0.000 0.834 673 E CB 0.145 29.777 29.700 -0.112 0.000 0.772 673 E HN 0.541 nan 8.360 nan 0.000 0.479 674 Y N -0.984 119.140 120.300 -0.294 0.000 2.365 674 Y HA 0.040 4.592 4.550 0.004 0.000 0.293 674 Y C 0.430 175.798 175.900 -0.886 0.000 1.119 674 Y CA 0.582 58.308 58.100 -0.624 0.000 1.203 674 Y CB 0.566 38.487 38.460 -0.898 0.000 1.026 674 Y HN -0.105 nan 8.280 nan 0.000 0.549 675 F N 0.927 120.805 119.950 -0.119 0.000 2.550 675 F HA 0.331 4.860 4.527 0.004 0.000 0.348 675 F C -1.801 173.910 175.800 -0.149 0.000 1.219 675 F CA -2.532 55.392 58.000 -0.126 0.000 1.203 675 F CB 0.921 39.854 39.000 -0.111 0.000 1.436 675 F HN -0.150 nan 8.300 nan 0.000 0.541 676 P HA -0.209 nan 4.420 nan 0.000 0.218 676 P C 0.792 178.048 177.300 -0.075 0.000 1.146 676 P CA 1.547 64.459 63.100 -0.314 0.000 0.813 676 P CB 0.394 31.953 31.700 -0.235 0.000 0.778 677 E N -1.000 119.225 120.200 0.041 0.000 2.482 677 E HA 0.036 4.387 4.350 0.003 0.000 0.196 677 E C 1.134 177.807 176.600 0.122 0.000 1.047 677 E CA -0.229 56.220 56.400 0.081 0.000 0.869 677 E CB -0.190 29.545 29.700 0.059 0.000 0.836 677 E HN 0.307 nan 8.360 nan 0.000 0.520 678 M N 1.964 121.677 119.600 0.188 0.000 2.219 678 M HA -0.008 4.474 4.480 0.003 0.000 0.353 678 M C -0.299 176.088 176.300 0.145 0.000 1.304 678 M CA 0.300 55.695 55.300 0.159 0.000 1.115 678 M CB 0.652 33.357 32.600 0.176 0.000 1.664 678 M HN -0.166 nan 8.290 nan 0.000 0.459 679 Q N 5.643 125.464 119.800 0.034 0.000 2.307 679 Q HA 0.423 4.765 4.340 0.003 0.000 0.262 679 Q C -1.476 174.491 176.000 -0.054 0.000 0.961 679 Q CA -0.552 55.238 55.803 -0.021 0.000 0.882 679 Q CB 1.104 29.832 28.738 -0.017 0.000 1.264 679 Q HN 0.834 nan 8.270 nan 0.000 0.446 680 I N 5.816 126.333 120.570 -0.089 0.000 2.294 680 I HA -0.017 4.154 4.170 0.003 0.000 0.295 680 I C 0.764 176.847 176.117 -0.055 0.000 1.098 680 I CA -0.273 60.985 61.300 -0.070 0.000 1.277 680 I CB 0.748 38.697 38.000 -0.085 0.000 1.434 680 I HN 0.723 nan 8.210 nan 0.000 0.498 681 L N 6.658 127.851 121.223 -0.050 0.000 2.109 681 L HA 0.232 4.574 4.340 0.003 0.000 0.207 681 L C 0.829 177.691 176.870 -0.014 0.000 1.086 681 L CA 1.157 55.975 54.840 -0.036 0.000 0.760 681 L CB -0.098 41.932 42.059 -0.047 0.000 0.910 681 L HN 0.713 nan 8.230 nan 0.000 0.437 682 A N -2.674 120.143 122.820 -0.004 0.000 2.565 682 A HA 0.369 4.691 4.320 0.003 0.000 0.298 682 A C 0.277 177.885 177.584 0.039 0.000 1.062 682 A CA 0.078 52.127 52.037 0.021 0.000 0.723 682 A CB 0.244 19.268 19.000 0.040 0.000 1.282 682 A HN -0.179 nan 8.150 nan 0.000 0.400 683 V N 1.383 121.319 119.914 0.037 0.000 2.720 683 V HA 0.031 4.153 4.120 0.003 0.000 0.256 683 V C 0.946 177.095 176.094 0.091 0.000 1.082 683 V CA 2.681 65.010 62.300 0.048 0.000 1.101 683 V CB 0.120 31.956 31.823 0.022 0.000 0.693 683 V HN 1.268 nan 8.190 nan 0.000 0.479 684 S N -0.764 114.995 115.700 0.097 0.000 2.756 684 S HA 0.622 5.094 4.470 0.003 0.000 0.303 684 S C 0.382 175.074 174.600 0.153 0.000 1.135 684 S CA -0.014 58.267 58.200 0.135 0.000 1.066 684 S CB 1.304 64.571 63.200 0.111 0.000 1.008 684 S HN 0.422 nan 8.310 nan 0.000 0.482 685 G N 3.004 111.940 108.800 0.226 0.000 3.707 685 G HA2 0.223 4.185 3.960 0.003 0.000 0.286 685 G HA3 0.223 4.185 3.960 0.003 0.000 0.286 685 G C 0.372 175.451 174.900 0.298 0.000 1.112 685 G CA -0.590 44.684 45.100 0.290 0.000 0.861 685 G HN 0.813 nan 8.290 nan 0.000 0.534 686 N N -1.491 117.341 118.700 0.219 0.000 2.741 686 N HA -0.232 4.510 4.740 0.003 0.000 0.251 686 N C 0.261 175.900 175.510 0.214 0.000 1.112 686 N CA 0.770 53.922 53.050 0.170 0.000 0.750 686 N CB -1.577 36.981 38.487 0.118 0.000 1.119 686 N HN 0.523 nan 8.380 nan 0.000 0.561 687 Y N -0.491 119.877 120.300 0.112 0.000 2.485 687 Y HA 0.265 4.817 4.550 0.002 0.000 0.260 687 Y C 1.662 177.631 175.900 0.116 0.000 1.173 687 Y CA -0.188 57.969 58.100 0.095 0.000 1.252 687 Y CB 0.009 38.569 38.460 0.167 0.000 1.123 687 Y HN 0.351 nan 8.280 nan 0.000 0.524 688 C N -0.826 118.547 119.300 0.122 0.000 2.442 688 C HA -0.042 4.420 4.460 0.003 0.000 0.279 688 C C 1.165 176.145 174.990 -0.017 0.000 1.237 688 C CA 1.010 60.070 59.018 0.071 0.000 1.722 688 C CB -1.165 26.638 27.740 0.106 0.000 2.056 688 C HN 0.321 nan 8.230 nan 0.000 0.469 689 T N 0.847 115.396 114.554 -0.009 0.000 2.824 689 T HA 0.380 4.732 4.350 0.003 0.000 0.280 689 T C -1.047 173.680 174.700 0.045 0.000 0.995 689 T CA 0.085 62.204 62.100 0.032 0.000 1.009 689 T CB 1.363 70.243 68.868 0.020 0.000 0.955 689 T HN 0.289 nan 8.240 nan 0.000 0.452 690 D N 2.118 122.553 120.400 0.059 0.000 2.280 690 D HA 0.304 4.946 4.640 0.003 0.000 0.236 690 D C 0.091 176.420 176.300 0.048 0.000 1.082 690 D CA -0.430 53.604 54.000 0.056 0.000 0.834 690 D CB 0.484 41.321 40.800 0.063 0.000 1.100 690 D HN 0.484 nan 8.370 nan 0.000 0.486 691 K N 0.831 121.257 120.400 0.044 0.000 3.130 691 K HA -0.251 4.071 4.320 0.003 0.000 0.282 691 K C -0.579 176.036 176.600 0.025 0.000 1.145 691 K CA 0.831 57.140 56.287 0.035 0.000 0.831 691 K CB -0.916 31.606 32.500 0.037 0.000 1.226 691 K HN 0.319 nan 8.250 nan 0.000 0.478 692 K N 0.074 120.489 120.400 0.024 0.000 2.464 692 K HA 0.352 4.673 4.320 0.003 0.000 0.253 692 K C -2.694 173.911 176.600 0.009 0.000 0.933 692 K CA -2.055 54.242 56.287 0.016 0.000 0.801 692 K CB 1.638 34.152 32.500 0.022 0.000 1.271 692 K HN -0.220 nan 8.250 nan 0.000 0.430 693 P HA 0.255 nan 4.420 nan 0.000 0.271 693 P C -1.373 175.924 177.300 -0.005 0.000 1.216 693 P CA -0.359 62.732 63.100 -0.016 0.000 0.771 693 P CB 1.126 32.802 31.700 -0.040 0.000 0.864 694 A N 2.206 125.030 122.820 0.006 0.000 2.540 694 A HA 0.554 4.876 4.320 0.003 0.000 0.297 694 A C 0.826 178.438 177.584 0.046 0.000 1.056 694 A CA -0.135 51.912 52.037 0.017 0.000 0.700 694 A CB 1.128 20.135 19.000 0.012 0.000 1.280 694 A HN 0.397 nan 8.150 nan 0.000 0.398 695 A N 1.727 124.578 122.820 0.051 0.000 2.019 695 A HA -0.042 4.280 4.320 0.003 0.000 0.219 695 A C 1.750 179.404 177.584 0.117 0.000 1.164 695 A CA 1.780 53.884 52.037 0.112 0.000 0.644 695 A CB -0.567 18.488 19.000 0.091 0.000 0.805 695 A HN 1.263 nan 8.150 nan 0.000 0.449 696 I N -0.239 120.346 120.570 0.024 0.000 2.361 696 I HA -0.257 3.915 4.170 0.003 0.000 0.251 696 I C 1.750 177.841 176.117 -0.044 0.000 1.133 696 I CA 1.503 62.766 61.300 -0.061 0.000 1.413 696 I CB -0.128 37.755 38.000 -0.196 0.000 1.073 696 I HN 0.275 nan 8.210 nan 0.000 0.424 697 N N 0.252 118.963 118.700 0.020 0.000 2.216 697 N HA -0.217 4.524 4.740 0.003 0.000 0.183 697 N C 1.450 177.027 175.510 0.111 0.000 1.017 697 N CA 1.236 54.311 53.050 0.042 0.000 0.861 697 N CB -0.539 37.988 38.487 0.067 0.000 0.986 697 N HN 0.611 nan 8.380 nan 0.000 0.428 698 W N 1.363 122.642 121.300 -0.036 0.000 2.381 698 W HA -0.002 4.658 4.660 0.001 0.000 0.301 698 W C 1.364 177.866 176.519 -0.029 0.000 1.205 698 W CA 0.709 58.045 57.345 -0.015 0.000 1.285 698 W CB -0.059 29.407 29.460 0.010 0.000 1.133 698 W HN -0.029 nan 8.180 nan 0.000 0.521 699 I N 0.321 120.876 120.570 -0.025 0.000 2.585 699 I HA -0.160 4.012 4.170 0.003 0.000 0.254 699 I C 1.806 177.813 176.117 -0.183 0.000 1.129 699 I CA 1.227 62.434 61.300 -0.155 0.000 1.455 699 I CB -0.253 37.723 38.000 -0.039 0.000 1.111 699 I HN -0.129 nan 8.210 nan 0.000 0.433 700 E N 0.420 120.528 120.200 -0.154 0.000 2.473 700 E HA 0.258 4.610 4.350 0.003 0.000 0.204 700 E C 0.678 177.200 176.600 -0.130 0.000 0.994 700 E CA 0.284 56.584 56.400 -0.167 0.000 0.945 700 E CB 0.722 30.291 29.700 -0.218 0.000 0.990 700 E HN 0.411 nan 8.360 nan 0.000 0.493 701 G N 2.028 110.764 108.800 -0.107 0.000 2.758 701 G HA2 -0.260 3.702 3.960 0.003 0.000 0.686 701 G HA3 -0.260 3.702 3.960 0.003 0.000 0.686 701 G C -0.613 174.264 174.900 -0.038 0.000 1.389 701 G CA -0.240 44.817 45.100 -0.071 0.000 0.845 701 G HN 0.177 nan 8.290 nan 0.000 0.572 702 R N 0.350 120.844 120.500 -0.009 0.000 2.560 702 R HA 0.571 4.913 4.340 0.003 0.000 0.267 702 R C 0.903 177.218 176.300 0.024 0.000 1.150 702 R CA 0.776 56.883 56.100 0.011 0.000 0.997 702 R CB 0.941 31.254 30.300 0.022 0.000 1.250 702 R HN 2.835 nan 8.270 nan 0.000 0.433 703 G N 3.369 112.186 108.800 0.028 0.000 2.523 703 G HA2 -0.315 3.647 3.960 0.003 0.000 0.271 703 G HA3 -0.315 3.647 3.960 0.003 0.000 0.271 703 G C -1.015 173.896 174.900 0.018 0.000 1.146 703 G CA 0.156 45.273 45.100 0.029 0.000 0.961 703 G HN 0.497 nan 8.290 nan 0.000 0.549 704 K N 0.876 121.286 120.400 0.018 0.000 2.235 704 K HA 0.623 4.945 4.320 0.003 0.000 0.266 704 K C -0.553 176.048 176.600 0.002 0.000 0.980 704 K CA -0.166 56.126 56.287 0.007 0.000 0.849 704 K CB 1.721 34.224 32.500 0.005 0.000 1.098 704 K HN 0.405 nan 8.250 nan 0.000 0.445 705 S N 1.988 117.679 115.700 -0.015 0.000 2.475 705 S HA 0.413 4.885 4.470 0.003 0.000 0.281 705 S C -0.428 174.157 174.600 -0.026 0.000 1.198 705 S CA -0.803 57.377 58.200 -0.032 0.000 1.063 705 S CB 0.848 64.012 63.200 -0.060 0.000 0.972 705 S HN 0.253 nan 8.310 nan 0.000 0.486 706 V N 3.275 123.177 119.914 -0.021 0.000 2.962 706 V HA 0.703 4.825 4.120 0.003 0.000 0.313 706 V C -0.512 175.574 176.094 -0.014 0.000 1.099 706 V CA -0.766 61.526 62.300 -0.014 0.000 0.971 706 V CB 2.140 33.960 31.823 -0.005 0.000 1.028 706 V HN 0.594 nan 8.190 nan 0.000 0.430 707 V N 2.738 122.647 119.914 -0.009 0.000 2.789 707 V HA 0.798 4.920 4.120 0.003 0.000 0.311 707 V C -1.093 175.003 176.094 0.004 0.000 1.073 707 V CA -0.204 62.094 62.300 -0.003 0.000 0.921 707 V CB 1.835 33.656 31.823 -0.002 0.000 1.009 707 V HN 1.132 nan 8.190 nan 0.000 0.426 708 C N 5.720 125.020 119.300 0.000 0.000 2.898 708 C HA 0.936 5.398 4.460 0.003 0.000 0.304 708 C C -0.913 174.061 174.990 -0.027 0.000 1.237 708 C CA 0.005 59.020 59.018 -0.004 0.000 1.529 708 C CB 1.539 29.274 27.740 -0.009 0.000 2.021 708 C HN 1.123 nan 8.230 nan 0.000 0.474 709 E N 2.980 123.162 120.200 -0.030 0.000 2.430 709 E HA 0.829 5.181 4.350 0.003 0.000 0.279 709 E C -1.315 175.238 176.600 -0.078 0.000 1.003 709 E CA -0.754 55.587 56.400 -0.098 0.000 0.801 709 E CB 1.904 31.612 29.700 0.013 0.000 1.313 709 E HN 1.189 nan 8.360 nan 0.000 0.459 710 A N 0.639 123.362 122.820 -0.162 0.000 2.586 710 A HA 0.576 4.898 4.320 0.003 0.000 0.291 710 A C -1.736 175.807 177.584 -0.067 0.000 1.062 710 A CA -0.654 51.344 52.037 -0.066 0.000 0.666 710 A CB 1.733 20.702 19.000 -0.051 0.000 1.281 710 A HN 0.390 nan 8.150 nan 0.000 0.421 711 V N 2.033 121.963 119.914 0.027 0.000 2.531 711 V HA 0.497 4.619 4.120 0.003 0.000 0.301 711 V C -0.904 175.212 176.094 0.036 0.000 1.034 711 V CA -0.487 61.854 62.300 0.067 0.000 0.865 711 V CB 1.584 33.484 31.823 0.128 0.000 0.995 711 V HN 0.655 nan 8.190 nan 0.000 0.424 712 I N 5.709 126.296 120.570 0.028 0.000 2.330 712 I HA 0.424 4.596 4.170 0.003 0.000 0.289 712 I C -2.513 173.620 176.117 0.026 0.000 1.001 712 I CA -2.821 58.491 61.300 0.020 0.000 1.193 712 I CB 1.402 39.407 38.000 0.009 0.000 1.345 712 I HN 0.333 nan 8.210 nan 0.000 0.461 713 P HA 0.055 nan 4.420 nan 0.000 0.266 713 P C 0.802 178.113 177.300 0.019 0.000 1.195 713 P CA 0.179 63.292 63.100 0.022 0.000 0.768 713 P CB 0.910 32.621 31.700 0.018 0.000 0.838 714 A N 5.444 128.275 122.820 0.019 0.000 1.903 714 A HA -0.297 4.025 4.320 0.003 0.000 0.219 714 A C 1.934 179.525 177.584 0.012 0.000 1.191 714 A CA 2.365 54.412 52.037 0.016 0.000 0.638 714 A CB -1.159 17.850 19.000 0.015 0.000 0.823 714 A HN 0.703 nan 8.150 nan 0.000 0.451 715 K N -0.585 119.822 120.400 0.011 0.000 2.057 715 K HA -0.077 4.245 4.320 0.003 0.000 0.207 715 K C 1.594 178.199 176.600 0.009 0.000 1.049 715 K CA 1.741 58.033 56.287 0.009 0.000 0.931 715 K CB -0.754 31.751 32.500 0.008 0.000 0.714 715 K HN 0.214 nan 8.250 nan 0.000 0.440 716 V N 1.850 121.770 119.914 0.010 0.000 2.490 716 V HA -0.186 3.936 4.120 0.003 0.000 0.250 716 V C 2.452 178.552 176.094 0.009 0.000 1.061 716 V CA 1.302 63.608 62.300 0.009 0.000 1.064 716 V CB -0.160 31.669 31.823 0.010 0.000 0.670 716 V HN 0.196 nan 8.190 nan 0.000 0.461 717 V N -0.023 119.897 119.914 0.009 0.000 2.453 717 V HA -0.178 3.944 4.120 0.003 0.000 0.247 717 V C 2.530 178.628 176.094 0.007 0.000 1.048 717 V CA 1.804 64.109 62.300 0.008 0.000 1.049 717 V CB -0.742 31.088 31.823 0.011 0.000 0.672 717 V HN 0.481 nan 8.190 nan 0.000 0.457 718 R N -0.096 120.409 120.500 0.007 0.000 2.093 718 R HA -0.047 4.295 4.340 0.003 0.000 0.224 718 R C 2.190 178.493 176.300 0.004 0.000 1.101 718 R CA 1.260 57.363 56.100 0.005 0.000 0.979 718 R CB -0.109 30.195 30.300 0.005 0.000 0.877 718 R HN 0.587 nan 8.270 nan 0.000 0.441 719 E N -0.078 120.125 120.200 0.005 0.000 2.190 719 E HA -0.028 4.324 4.350 0.003 0.000 0.191 719 E C 1.813 178.416 176.600 0.004 0.000 0.978 719 E CA 0.606 57.008 56.400 0.004 0.000 0.839 719 E CB 0.450 30.153 29.700 0.005 0.000 0.787 719 E HN 0.041 nan 8.360 nan 0.000 0.473 720 V N 0.811 120.728 119.914 0.005 0.000 2.575 720 V HA -0.053 4.068 4.120 0.003 0.000 0.242 720 V C 1.916 178.013 176.094 0.005 0.000 1.045 720 V CA 0.918 63.221 62.300 0.006 0.000 1.065 720 V CB -0.022 31.805 31.823 0.007 0.000 0.717 720 V HN 0.191 nan 8.190 nan 0.000 0.467 721 L N -0.517 120.709 121.223 0.004 0.000 2.529 721 L HA 0.198 4.540 4.340 0.003 0.000 0.223 721 L C 0.787 177.657 176.870 0.000 0.000 1.113 721 L CA 0.100 54.942 54.840 0.003 0.000 0.861 721 L CB -0.091 41.970 42.059 0.003 0.000 1.012 721 L HN 0.198 nan 8.230 nan 0.000 0.461 722 K N 0.651 121.051 120.400 0.001 0.000 3.117 722 K HA -0.171 4.151 4.320 0.003 0.000 0.269 722 K C 0.106 176.706 176.600 -0.000 0.000 1.098 722 K CA 1.006 57.293 56.287 0.000 0.000 0.785 722 K CB -2.336 30.163 32.500 -0.001 0.000 1.242 722 K HN 0.475 nan 8.250 nan 0.000 0.491 723 T N -1.701 112.854 114.554 0.001 0.000 2.648 723 T HA 0.572 4.924 4.350 0.003 0.000 0.304 723 T C -1.125 173.577 174.700 0.004 0.000 1.312 723 T CA 0.270 62.371 62.100 0.001 0.000 1.023 723 T CB 1.666 70.534 68.868 -0.000 0.000 1.612 723 T HN 0.243 nan 8.240 nan 0.000 0.487 724 T N -0.967 113.590 114.554 0.005 0.000 2.942 724 T HA 0.483 4.835 4.350 0.003 0.000 0.289 724 T C 1.127 175.834 174.700 0.011 0.000 1.044 724 T CA -0.273 61.832 62.100 0.008 0.000 1.023 724 T CB 1.067 69.940 68.868 0.008 0.000 1.123 724 T HN 0.469 nan 8.240 nan 0.000 0.512 725 T N 0.338 114.901 114.554 0.014 0.000 2.788 725 T HA -0.095 4.256 4.350 0.003 0.000 0.268 725 T C 1.663 176.375 174.700 0.020 0.000 1.044 725 T CA 1.671 63.783 62.100 0.020 0.000 1.139 725 T CB -0.349 68.534 68.868 0.025 0.000 0.867 725 T HN 0.819 nan 8.240 nan 0.000 0.454 726 E N 0.587 120.796 120.200 0.016 0.000 2.077 726 E HA -0.120 4.232 4.350 0.003 0.000 0.193 726 E C 2.365 178.973 176.600 0.013 0.000 0.989 726 E CA 1.020 57.429 56.400 0.015 0.000 0.800 726 E CB -0.146 29.562 29.700 0.012 0.000 0.746 726 E HN 0.484 nan 8.360 nan 0.000 0.452 727 A N 0.846 123.672 122.820 0.010 0.000 1.930 727 A HA -0.136 4.186 4.320 0.003 0.000 0.217 727 A C 2.160 179.749 177.584 0.008 0.000 1.175 727 A CA 1.142 53.183 52.037 0.007 0.000 0.627 727 A CB -0.310 18.693 19.000 0.004 0.000 0.815 727 A HN 0.245 nan 8.150 nan 0.000 0.443 728 M N -0.400 119.205 119.600 0.009 0.000 2.086 728 M HA -0.083 4.399 4.480 0.003 0.000 0.261 728 M C 2.180 178.489 176.300 0.015 0.000 1.067 728 M CA 1.434 56.739 55.300 0.010 0.000 1.116 728 M CB -1.065 31.541 32.600 0.010 0.000 1.348 728 M HN 0.425 nan 8.290 nan 0.000 0.407 729 I N -0.336 120.246 120.570 0.021 0.000 2.226 729 I HA -0.259 3.913 4.170 0.003 0.000 0.245 729 I C 2.285 178.416 176.117 0.023 0.000 1.100 729 I CA 1.132 62.448 61.300 0.027 0.000 1.374 729 I CB -0.369 37.650 38.000 0.031 0.000 1.057 729 I HN 0.228 nan 8.210 nan 0.000 0.413 730 E N 0.471 120.682 120.200 0.018 0.000 2.106 730 E HA -0.137 4.215 4.350 0.003 0.000 0.192 730 E C 2.176 178.784 176.600 0.014 0.000 0.984 730 E CA 0.929 57.338 56.400 0.015 0.000 0.806 730 E CB -0.064 29.642 29.700 0.011 0.000 0.750 730 E HN 0.233 nan 8.360 nan 0.000 0.458 731 V N 0.655 120.575 119.914 0.011 0.000 2.379 731 V HA -0.204 3.918 4.120 0.003 0.000 0.245 731 V C 2.097 178.200 176.094 0.014 0.000 1.044 731 V CA 1.825 64.130 62.300 0.008 0.000 1.036 731 V CB -0.628 31.196 31.823 0.000 0.000 0.664 731 V HN 0.308 nan 8.190 nan 0.000 0.453 732 N N 0.291 119.002 118.700 0.020 0.000 2.069 732 N HA -0.152 4.590 4.740 0.003 0.000 0.191 732 N C 1.675 177.209 175.510 0.040 0.000 1.031 732 N CA 1.731 54.799 53.050 0.030 0.000 0.852 732 N CB -0.204 38.303 38.487 0.033 0.000 1.018 732 N HN 0.458 nan 8.380 nan 0.000 0.423 733 I N 0.245 120.836 120.570 0.036 0.000 2.202 733 I HA -0.219 3.953 4.170 0.003 0.000 0.242 733 I C 1.408 177.548 176.117 0.038 0.000 1.091 733 I CA 0.929 62.252 61.300 0.039 0.000 1.368 733 I CB -0.307 37.712 38.000 0.031 0.000 1.058 733 I HN 0.276 nan 8.210 nan 0.000 0.410 734 N N 0.528 119.245 118.700 0.028 0.000 2.446 734 N HA -0.113 4.629 4.740 0.003 0.000 0.179 734 N C 1.615 177.138 175.510 0.021 0.000 1.054 734 N CA 0.702 53.766 53.050 0.023 0.000 0.905 734 N CB 0.253 38.749 38.487 0.015 0.000 0.973 734 N HN 0.473 nan 8.380 nan 0.000 0.448 735 K N 0.928 121.342 120.400 0.022 0.000 2.218 735 K HA 0.108 4.430 4.320 0.003 0.000 0.214 735 K C 1.116 177.733 176.600 0.027 0.000 1.033 735 K CA 0.217 56.512 56.287 0.013 0.000 0.949 735 K CB 0.152 32.654 32.500 0.003 0.000 0.993 735 K HN -0.167 nan 8.250 nan 0.000 0.464 736 N N 1.027 119.756 118.700 0.048 0.000 2.381 736 N HA -0.051 4.691 4.740 0.003 0.000 0.182 736 N C 1.678 177.297 175.510 0.182 0.000 1.025 736 N CA 0.898 54.000 53.050 0.086 0.000 0.888 736 N CB 0.094 38.635 38.487 0.091 0.000 0.965 736 N HN 0.249 nan 8.380 nan 0.000 0.438 737 L N -1.018 120.295 121.223 0.150 0.000 2.546 737 L HA 0.132 4.474 4.340 0.003 0.000 0.182 737 L C 1.985 178.951 176.870 0.161 0.000 1.167 737 L CA 0.253 55.206 54.840 0.189 0.000 0.845 737 L CB -0.533 41.581 42.059 0.092 0.000 1.134 737 L HN -0.151 nan 8.230 nan 0.000 0.500 738 V N 0.557 120.524 119.914 0.088 0.000 2.358 738 V HA -0.145 3.977 4.120 0.003 0.000 0.246 738 V C 2.587 178.709 176.094 0.047 0.000 1.047 738 V CA 2.024 64.362 62.300 0.063 0.000 1.035 738 V CB -1.340 30.506 31.823 0.038 0.000 0.658 738 V HN 0.585 nan 8.190 nan 0.000 0.452 739 G N -0.460 108.359 108.800 0.031 0.000 2.421 739 G HA2 -0.242 3.720 3.960 0.003 0.000 0.216 739 G HA3 -0.242 3.720 3.960 0.003 0.000 0.216 739 G C 1.855 176.742 174.900 -0.023 0.000 1.171 739 G CA 1.192 46.293 45.100 0.001 0.000 0.775 739 G HN 0.495 nan 8.290 nan 0.000 0.543 740 S N 0.885 116.564 115.700 -0.033 0.000 2.399 740 S HA 0.006 4.478 4.470 0.003 0.000 0.231 740 S C 2.733 177.270 174.600 -0.105 0.000 1.022 740 S CA 1.157 59.263 58.200 -0.157 0.000 0.983 740 S CB -0.286 62.706 63.200 -0.347 0.000 0.803 740 S HN 0.595 nan 8.310 nan 0.000 0.480 741 A N 1.662 124.519 122.820 0.061 0.000 1.898 741 A HA -0.038 4.284 4.320 0.003 0.000 0.216 741 A C 2.051 179.649 177.584 0.023 0.000 1.181 741 A CA 1.275 53.369 52.037 0.095 0.000 0.620 741 A CB -0.462 18.616 19.000 0.129 0.000 0.819 741 A HN 0.370 nan 8.150 nan 0.000 0.442 742 M N -0.287 119.318 119.600 0.008 0.000 2.296 742 M HA -0.027 4.455 4.480 0.003 0.000 0.265 742 M C 2.215 178.500 176.300 -0.025 0.000 1.064 742 M CA 1.314 56.611 55.300 -0.006 0.000 1.109 742 M CB -1.464 31.134 32.600 -0.005 0.000 1.396 742 M HN 0.475 nan 8.290 nan 0.000 0.430 743 A N -0.548 122.243 122.820 -0.048 0.000 2.208 743 A HA 0.399 4.721 4.320 0.003 0.000 0.209 743 A C 1.525 179.063 177.584 -0.076 0.000 1.161 743 A CA 0.836 52.833 52.037 -0.066 0.000 0.782 743 A CB -0.713 18.233 19.000 -0.091 0.000 0.816 743 A HN 0.623 nan 8.150 nan 0.000 0.477 744 G N -0.157 108.600 108.800 -0.071 0.000 2.289 744 G HA2 -0.160 3.802 3.960 0.003 0.000 0.280 744 G HA3 -0.160 3.802 3.960 0.003 0.000 0.280 744 G C 0.156 174.983 174.900 -0.121 0.000 1.089 744 G CA 0.530 45.590 45.100 -0.068 0.000 0.939 744 G HN 1.025 nan 8.290 nan 0.000 0.499 745 S N -0.521 115.057 115.700 -0.203 0.000 2.562 745 S HA 0.734 5.206 4.470 0.003 0.000 0.275 745 S C 0.458 174.844 174.600 -0.356 0.000 1.281 745 S CA -0.791 57.203 58.200 -0.343 0.000 1.045 745 S CB 0.398 63.257 63.200 -0.568 0.000 0.962 745 S HN 0.413 nan 8.310 nan 0.000 0.503 746 I N 4.194 124.552 120.570 -0.353 0.000 2.390 746 I HA 0.379 4.551 4.170 0.003 0.000 0.283 746 I C 1.258 176.990 176.117 -0.642 0.000 1.016 746 I CA 0.110 61.192 61.300 -0.363 0.000 1.151 746 I CB 0.233 38.108 38.000 -0.207 0.000 1.293 746 I HN 1.024 nan 8.210 nan 0.000 0.458 747 G N 4.835 112.973 108.800 -1.104 0.000 2.179 747 G HA2 -0.220 3.742 3.960 0.003 0.000 0.260 747 G HA3 -0.220 3.742 3.960 0.003 0.000 0.260 747 G C 0.802 175.234 174.900 -0.779 0.000 0.977 747 G CA 0.110 44.278 45.100 -1.554 0.000 0.641 747 G HN 0.931 nan 8.290 nan 0.000 0.533 748 G N -0.259 108.095 108.800 -0.743 0.000 4.294 748 G HA2 0.485 4.447 3.960 0.003 0.000 0.301 748 G HA3 0.485 4.447 3.960 0.003 0.000 0.301 748 G C 0.082 174.658 174.900 -0.541 0.000 1.321 748 G CA -0.488 44.309 45.100 -0.505 0.000 1.190 748 G HN 0.403 nan 8.290 nan 0.000 0.600 749 Y N 1.566 121.767 120.300 -0.166 0.000 2.903 749 Y HA 0.243 4.794 4.550 0.001 0.000 0.387 749 Y C 0.737 176.636 175.900 -0.002 0.000 1.189 749 Y CA -0.860 57.206 58.100 -0.058 0.000 1.856 749 Y CB -0.368 38.086 38.460 -0.009 0.000 1.917 749 Y HN 0.572 nan 8.280 nan 0.000 0.448 750 N N -1.858 116.871 118.700 0.048 0.000 2.934 750 N HA 0.668 5.410 4.740 0.003 0.000 0.253 750 N C 0.121 175.652 175.510 0.034 0.000 1.466 750 N CA -0.526 52.560 53.050 0.061 0.000 0.858 750 N CB 0.778 39.302 38.487 0.061 0.000 1.459 750 N HN -0.057 nan 8.380 nan 0.000 0.532 751 A N -0.567 122.294 122.820 0.068 0.000 1.871 751 A HA 0.101 4.423 4.320 0.003 0.000 0.211 751 A C 0.725 178.391 177.584 0.137 0.000 1.207 751 A CA 1.549 53.623 52.037 0.062 0.000 0.620 751 A CB -0.919 18.101 19.000 0.034 0.000 0.860 751 A HN 0.987 nan 8.150 nan 0.000 0.450 752 H N -4.824 114.228 119.070 -0.030 0.000 3.345 752 H HA 0.630 5.188 4.556 0.003 0.000 0.215 752 H C 0.675 175.980 175.328 -0.039 0.000 1.368 752 H CA 0.088 56.114 56.048 -0.038 0.000 1.211 752 H CB -0.173 29.569 29.762 -0.033 0.000 2.467 752 H HN 0.228 nan 8.280 nan 0.000 0.530 753 A N 1.203 123.978 122.820 -0.074 0.000 1.978 753 A HA -0.090 4.232 4.320 0.003 0.000 0.220 753 A C 2.554 180.030 177.584 -0.180 0.000 1.170 753 A CA 1.841 53.794 52.037 -0.141 0.000 0.636 753 A CB -0.826 18.137 19.000 -0.061 0.000 0.810 753 A HN 0.762 nan 8.150 nan 0.000 0.448 754 A N 0.162 122.900 122.820 -0.137 0.000 1.940 754 A HA -0.225 4.097 4.320 0.003 0.000 0.219 754 A C 1.958 179.446 177.584 -0.160 0.000 1.176 754 A CA 1.862 53.814 52.037 -0.143 0.000 0.631 754 A CB -0.627 18.316 19.000 -0.096 0.000 0.814 754 A HN 0.544 nan 8.150 nan 0.000 0.446 755 N N 0.200 118.798 118.700 -0.170 0.000 2.069 755 N HA -0.129 4.613 4.740 0.003 0.000 0.191 755 N C 1.576 176.976 175.510 -0.183 0.000 1.031 755 N CA 1.617 54.574 53.050 -0.155 0.000 0.852 755 N CB -0.326 38.076 38.487 -0.141 0.000 1.018 755 N HN 0.409 nan 8.380 nan 0.000 0.423 756 I N 0.428 120.840 120.570 -0.263 0.000 2.233 756 I HA -0.123 4.049 4.170 0.003 0.000 0.243 756 I C 2.274 178.299 176.117 -0.154 0.000 1.093 756 I CA 0.636 61.822 61.300 -0.191 0.000 1.380 756 I CB -1.273 36.605 38.000 -0.204 0.000 1.067 756 I HN -0.110 nan 8.210 nan 0.000 0.413 757 V N 1.035 120.820 119.914 -0.215 0.000 2.287 757 V HA -0.298 3.824 4.120 0.003 0.000 0.248 757 V C 2.620 178.489 176.094 -0.374 0.000 1.053 757 V CA 2.443 64.536 62.300 -0.345 0.000 1.027 757 V CB -1.142 30.404 31.823 -0.462 0.000 0.646 757 V HN 0.433 nan 8.190 nan 0.000 0.447 758 T N 0.275 114.677 114.554 -0.254 0.000 2.708 758 T HA -0.171 4.181 4.350 0.003 0.000 0.266 758 T C 2.059 176.749 174.700 -0.017 0.000 1.037 758 T CA 1.680 63.702 62.100 -0.131 0.000 1.146 758 T CB -0.480 68.334 68.868 -0.091 0.000 0.865 758 T HN 0.581 nan 8.240 nan 0.000 0.435 759 A N 1.081 123.884 122.820 -0.028 0.000 1.902 759 A HA -0.033 4.289 4.320 0.003 0.000 0.217 759 A C 2.280 179.890 177.584 0.044 0.000 1.181 759 A CA 1.314 53.355 52.037 0.006 0.000 0.623 759 A CB -0.756 18.236 19.000 -0.012 0.000 0.818 759 A HN 0.553 nan 8.150 nan 0.000 0.443 760 I N -2.230 118.377 120.570 0.062 0.000 2.353 760 I HA -0.192 3.980 4.170 0.003 0.000 0.248 760 I C 2.299 178.532 176.117 0.193 0.000 1.119 760 I CA 0.939 62.303 61.300 0.107 0.000 1.417 760 I CB -0.402 37.662 38.000 0.106 0.000 1.078 760 I HN 0.295 nan 8.210 nan 0.000 0.421 761 Y N 1.060 121.343 120.300 -0.028 0.000 2.181 761 Y HA -0.182 4.370 4.550 0.004 0.000 0.288 761 Y C 2.449 178.340 175.900 -0.015 0.000 1.146 761 Y CA 1.133 59.220 58.100 -0.023 0.000 1.164 761 Y CB -0.621 37.828 38.460 -0.020 0.000 0.982 761 Y HN 0.083 nan 8.280 nan 0.000 0.515 762 I N -0.873 119.788 120.570 0.152 0.000 2.252 762 I HA -0.278 3.894 4.170 0.003 0.000 0.245 762 I C 2.504 178.648 176.117 0.045 0.000 1.102 762 I CA 1.146 62.493 61.300 0.079 0.000 1.385 762 I CB -0.573 37.464 38.000 0.063 0.000 1.064 762 I HN 0.116 nan 8.210 nan 0.000 0.414 763 A N -0.433 122.413 122.820 0.044 0.000 1.969 763 A HA -0.182 4.140 4.320 0.003 0.000 0.218 763 A C 2.063 179.650 177.584 0.004 0.000 1.169 763 A CA 1.377 53.428 52.037 0.023 0.000 0.635 763 A CB -0.841 18.173 19.000 0.023 0.000 0.810 763 A HN 0.570 nan 8.150 nan 0.000 0.445 764 C N -0.843 118.453 119.300 -0.005 0.000 2.693 764 C HA 0.499 4.961 4.460 0.003 0.000 0.286 764 C C 1.766 176.716 174.990 -0.067 0.000 1.277 764 C CA -0.152 58.841 59.018 -0.042 0.000 1.705 764 C CB -1.149 26.554 27.740 -0.063 0.000 1.879 764 C HN 1.032 nan 8.230 nan 0.000 0.607 765 G N 1.321 110.094 108.800 -0.046 0.000 2.179 765 G HA2 -0.192 3.769 3.960 0.003 0.000 0.257 765 G HA3 -0.192 3.769 3.960 0.003 0.000 0.257 765 G C 0.027 174.871 174.900 -0.092 0.000 1.010 765 G CA 0.110 45.180 45.100 -0.051 0.000 0.736 765 G HN 0.519 nan 8.290 nan 0.000 0.513 766 Q N -0.001 119.710 119.800 -0.149 0.000 2.316 766 Q HA 0.366 4.708 4.340 0.003 0.000 0.215 766 Q C -0.029 175.911 176.000 -0.101 0.000 1.020 766 Q CA -0.572 55.072 55.803 -0.266 0.000 0.970 766 Q CB 0.546 28.824 28.738 -0.766 0.000 1.187 766 Q HN 0.315 nan 8.270 nan 0.000 0.546 767 D N 0.085 120.441 120.400 -0.073 0.000 2.393 767 D HA 0.233 4.875 4.640 0.003 0.000 0.232 767 D C 0.395 176.796 176.300 0.168 0.000 1.192 767 D CA -0.080 53.944 54.000 0.040 0.000 0.882 767 D CB 0.847 41.666 40.800 0.031 0.000 1.038 767 D HN 0.519 nan 8.370 nan 0.000 0.499 768 A N 3.870 126.785 122.820 0.159 0.000 2.024 768 A HA -0.093 4.229 4.320 0.003 0.000 0.220 768 A C 2.054 179.704 177.584 0.111 0.000 1.164 768 A CA 1.635 53.779 52.037 0.178 0.000 0.643 768 A CB -0.269 18.795 19.000 0.107 0.000 0.806 768 A HN 0.615 nan 8.150 nan 0.000 0.451 769 A N -0.922 121.949 122.820 0.085 0.000 2.067 769 A HA -0.127 4.194 4.320 0.003 0.000 0.219 769 A C 1.885 179.505 177.584 0.061 0.000 1.158 769 A CA 1.250 53.320 52.037 0.055 0.000 0.661 769 A CB -0.387 18.640 19.000 0.044 0.000 0.801 769 A HN 0.647 nan 8.150 nan 0.000 0.452 770 Q N -0.420 119.445 119.800 0.108 0.000 2.466 770 Q HA -0.082 4.260 4.340 0.003 0.000 0.210 770 Q C 1.334 177.379 176.000 0.076 0.000 0.961 770 Q CA 0.603 56.477 55.803 0.118 0.000 0.953 770 Q CB -0.224 28.619 28.738 0.175 0.000 1.011 770 Q HN 0.878 nan 8.270 nan 0.000 0.516 771 N N -0.961 117.738 118.700 -0.001 0.000 2.512 771 N HA -0.116 4.625 4.740 0.003 0.000 0.183 771 N C 1.259 176.719 175.510 -0.083 0.000 1.073 771 N CA 0.603 53.569 53.050 -0.139 0.000 0.911 771 N CB 0.072 38.452 38.487 -0.179 0.000 0.964 771 N HN -0.054 nan 8.380 nan 0.000 0.447 772 V N -0.091 119.804 119.914 -0.031 0.000 2.255 772 V HA -0.111 4.011 4.120 0.003 0.000 0.247 772 V C 2.342 178.425 176.094 -0.019 0.000 1.051 772 V CA 2.179 64.464 62.300 -0.026 0.000 1.018 772 V CB -1.129 30.690 31.823 -0.007 0.000 0.641 772 V HN 0.634 nan 8.190 nan 0.000 0.445 773 G N -1.780 107.024 108.800 0.008 0.000 2.545 773 G HA2 -0.102 3.860 3.960 0.003 0.000 0.212 773 G HA3 -0.102 3.860 3.960 0.003 0.000 0.212 773 G C 1.751 176.674 174.900 0.038 0.000 1.144 773 G CA 0.744 45.862 45.100 0.031 0.000 0.813 773 G HN 0.460 nan 8.290 nan 0.000 0.531 774 S N 1.173 116.885 115.700 0.020 0.000 2.419 774 S HA -0.087 4.385 4.470 0.003 0.000 0.235 774 S C 2.444 177.021 174.600 -0.038 0.000 1.019 774 S CA 1.257 59.463 58.200 0.009 0.000 0.982 774 S CB -0.106 63.089 63.200 -0.009 0.000 0.789 774 S HN 0.315 nan 8.310 nan 0.000 0.490 775 S N 1.662 117.320 115.700 -0.070 0.000 2.607 775 S HA 0.118 4.590 4.470 0.003 0.000 0.224 775 S C 0.434 175.032 174.600 -0.003 0.000 0.969 775 S CA -0.154 58.002 58.200 -0.072 0.000 0.927 775 S CB -0.223 62.916 63.200 -0.101 0.000 0.772 775 S HN 0.436 nan 8.310 nan 0.000 0.533 776 N N 1.802 120.538 118.700 0.059 0.000 2.359 776 N HA 0.116 4.858 4.740 0.003 0.000 0.261 776 N C -0.495 175.176 175.510 0.269 0.000 1.267 776 N CA 0.373 53.518 53.050 0.158 0.000 0.864 776 N CB 0.470 39.167 38.487 0.349 0.000 1.063 776 N HN 0.285 nan 8.380 nan 0.000 0.474 777 C N 3.620 123.089 119.300 0.283 0.000 3.247 777 C HA 0.532 4.994 4.460 0.003 0.000 0.375 777 C C -1.004 174.196 174.990 0.349 0.000 1.102 777 C CA -1.005 58.197 59.018 0.305 0.000 1.227 777 C CB 0.368 28.189 27.740 0.134 0.000 1.586 777 C HN 0.764 nan 8.230 nan 0.000 0.544 778 I N 5.082 125.886 120.570 0.391 0.000 2.382 778 I HA 0.481 4.653 4.170 0.003 0.000 0.286 778 I C -0.052 176.173 176.117 0.180 0.000 1.002 778 I CA 0.362 61.866 61.300 0.340 0.000 1.135 778 I CB 1.588 39.819 38.000 0.385 0.000 1.288 778 I HN 0.777 nan 8.210 nan 0.000 0.448 779 T N 8.379 123.021 114.554 0.146 0.000 2.733 779 T HA 0.496 4.848 4.350 0.003 0.000 0.294 779 T C -0.244 174.499 174.700 0.072 0.000 0.956 779 T CA -0.250 61.901 62.100 0.085 0.000 0.987 779 T CB 0.470 69.381 68.868 0.071 0.000 0.920 779 T HN 0.359 nan 8.240 nan 0.000 0.470 780 L N 4.079 125.330 121.223 0.047 0.000 2.346 780 L HA 0.667 5.009 4.340 0.003 0.000 0.276 780 L C -0.288 176.603 176.870 0.036 0.000 1.006 780 L CA -0.766 54.109 54.840 0.057 0.000 0.817 780 L CB 1.899 44.010 42.059 0.086 0.000 1.272 780 L HN 0.446 nan 8.230 nan 0.000 0.421 781 M N 3.408 123.045 119.600 0.062 0.000 2.457 781 M HA 0.460 4.942 4.480 0.003 0.000 0.300 781 M C -1.129 175.240 176.300 0.115 0.000 1.141 781 M CA -0.370 54.969 55.300 0.065 0.000 0.901 781 M CB 2.926 35.547 32.600 0.035 0.000 1.687 781 M HN 0.658 nan 8.290 nan 0.000 0.449 782 E N 1.842 122.143 120.200 0.168 0.000 2.401 782 E HA 0.688 5.040 4.350 0.003 0.000 0.280 782 E C -1.596 175.082 176.600 0.131 0.000 1.039 782 E CA -1.189 55.294 56.400 0.139 0.000 0.814 782 E CB 1.424 31.202 29.700 0.130 0.000 1.275 782 E HN 0.701 nan 8.360 nan 0.000 0.448 783 A N 1.545 124.410 122.820 0.074 0.000 2.524 783 A HA 0.416 4.738 4.320 0.003 0.000 0.250 783 A C 0.039 177.652 177.584 0.049 0.000 1.078 783 A CA 0.519 52.590 52.037 0.056 0.000 0.761 783 A CB 0.449 19.468 19.000 0.032 0.000 1.012 783 A HN 0.508 nan 8.150 nan 0.000 0.500 784 S N 1.234 116.969 115.700 0.058 0.000 2.704 784 S HA 0.868 5.340 4.470 0.003 0.000 0.296 784 S C 0.105 174.722 174.600 0.029 0.000 1.138 784 S CA 0.668 58.892 58.200 0.041 0.000 0.875 784 S CB 1.208 64.462 63.200 0.090 0.000 1.151 784 S HN 2.736 nan 8.310 nan 0.000 0.500 785 G N 2.113 110.923 108.800 0.017 0.000 2.756 785 G HA2 -0.106 3.856 3.960 0.003 0.000 0.678 785 G HA3 -0.106 3.856 3.960 0.003 0.000 0.678 785 G C -2.347 172.557 174.900 0.006 0.000 1.349 785 G CA -0.250 44.858 45.100 0.014 0.000 0.847 785 G HN 0.593 nan 8.290 nan 0.000 0.548 786 P HA -0.036 nan 4.420 nan 0.000 0.214 786 P C 1.934 179.236 177.300 0.003 0.000 1.163 786 P CA 2.906 66.008 63.100 0.002 0.000 0.883 786 P CB -0.101 31.602 31.700 0.004 0.000 0.788 787 T N -5.314 109.243 114.554 0.006 0.000 3.122 787 T HA 0.176 4.528 4.350 0.003 0.000 0.250 787 T C 0.451 175.155 174.700 0.008 0.000 1.067 787 T CA -0.310 61.794 62.100 0.006 0.000 0.966 787 T CB -1.289 67.583 68.868 0.007 0.000 1.002 787 T HN 0.130 nan 8.240 nan 0.000 0.542 788 N N 1.477 120.183 118.700 0.010 0.000 2.725 788 N HA -0.170 4.572 4.740 0.003 0.000 0.251 788 N C 0.158 175.679 175.510 0.018 0.000 1.031 788 N CA 0.684 53.742 53.050 0.013 0.000 0.720 788 N CB -0.484 38.008 38.487 0.009 0.000 0.930 788 N HN 0.668 nan 8.380 nan 0.000 0.543 789 E N -0.699 119.513 120.200 0.019 0.000 2.539 789 E HA 0.064 4.416 4.350 0.003 0.000 0.215 789 E C -0.633 175.982 176.600 0.026 0.000 0.965 789 E CA -0.174 56.238 56.400 0.020 0.000 1.019 789 E CB 0.519 30.228 29.700 0.015 0.000 1.059 789 E HN 0.291 nan 8.360 nan 0.000 0.496 790 D N 1.188 121.608 120.400 0.033 0.000 2.225 790 D HA 0.172 4.813 4.640 0.003 0.000 0.249 790 D C -0.577 175.759 176.300 0.060 0.000 1.052 790 D CA -0.445 53.581 54.000 0.043 0.000 0.909 790 D CB 1.934 42.763 40.800 0.047 0.000 1.186 790 D HN -0.041 nan 8.370 nan 0.000 0.431 791 L N 3.384 124.642 121.223 0.058 0.000 2.255 791 L HA 0.219 4.560 4.340 0.003 0.000 0.289 791 L C -1.187 175.736 176.870 0.089 0.000 1.046 791 L CA -0.615 54.263 54.840 0.064 0.000 0.816 791 L CB 0.257 42.334 42.059 0.031 0.000 1.197 791 L HN 0.236 nan 8.230 nan 0.000 0.427 792 Y N 6.168 126.475 120.300 0.011 0.000 2.313 792 Y HA 0.583 5.134 4.550 0.002 0.000 0.332 792 Y C -0.736 175.173 175.900 0.015 0.000 1.071 792 Y CA -0.484 57.623 58.100 0.012 0.000 1.169 792 Y CB 0.931 39.396 38.460 0.009 0.000 1.192 792 Y HN 0.645 nan 8.280 nan 0.000 0.487 793 I N 6.021 126.158 120.570 -0.722 0.000 2.647 793 I HA 0.576 4.748 4.170 0.003 0.000 0.295 793 I C -1.435 174.284 176.117 -0.663 0.000 1.078 793 I CA -0.392 60.597 61.300 -0.517 0.000 1.048 793 I CB 1.675 39.543 38.000 -0.220 0.000 1.239 793 I HN 0.787 nan 8.210 nan 0.000 0.421 794 S N 5.631 121.107 115.700 -0.373 0.000 2.546 794 S HA 0.683 5.155 4.470 0.003 0.000 0.274 794 S C -1.307 173.255 174.600 -0.064 0.000 1.121 794 S CA -0.673 57.405 58.200 -0.203 0.000 0.887 794 S CB 1.580 64.727 63.200 -0.088 0.000 1.094 794 S HN 0.666 nan 8.310 nan 0.000 0.474 795 C N 2.266 121.548 119.300 -0.030 0.000 2.396 795 C HA 0.815 5.277 4.460 0.003 0.000 0.321 795 C C -0.213 174.790 174.990 0.021 0.000 1.233 795 C CA -0.348 58.677 59.018 0.011 0.000 1.440 795 C CB 1.181 28.925 27.740 0.007 0.000 2.110 795 C HN 0.974 nan 8.230 nan 0.000 0.473 796 T N 4.900 119.481 114.554 0.045 0.000 2.791 796 T HA 0.522 4.874 4.350 0.003 0.000 0.288 796 T C -0.410 174.319 174.700 0.049 0.000 0.999 796 T CA -0.235 61.876 62.100 0.019 0.000 0.952 796 T CB 0.763 69.620 68.868 -0.018 0.000 0.938 796 T HN 0.558 nan 8.240 nan 0.000 0.444 797 M N 4.666 124.282 119.600 0.027 0.000 2.006 797 M HA 0.286 4.768 4.480 0.003 0.000 0.314 797 M C -2.105 174.200 176.300 0.008 0.000 0.926 797 M CA -2.179 53.156 55.300 0.059 0.000 0.906 797 M CB 2.314 34.945 32.600 0.051 0.000 1.422 797 M HN 0.227 nan 8.290 nan 0.000 0.397 798 P HA -0.016 nan 4.420 nan 0.000 0.233 798 P C 0.063 177.355 177.300 -0.015 0.000 1.167 798 P CA 0.679 63.728 63.100 -0.085 0.000 0.770 798 P CB 0.258 31.810 31.700 -0.246 0.000 0.837 799 S N -1.272 114.456 115.700 0.046 0.000 2.512 799 S HA 0.341 4.813 4.470 0.003 0.000 0.161 799 S C -0.304 174.338 174.600 0.070 0.000 1.383 799 S CA -0.621 57.612 58.200 0.055 0.000 1.248 799 S CB -1.123 62.123 63.200 0.077 0.000 1.488 799 S HN -0.098 nan 8.310 nan 0.000 0.382 800 I N 2.189 122.799 120.570 0.066 0.000 2.308 800 I HA 0.226 4.398 4.170 0.003 0.000 0.293 800 I C 0.061 176.241 176.117 0.105 0.000 1.078 800 I CA -0.129 61.232 61.300 0.102 0.000 1.292 800 I CB 0.575 38.627 38.000 0.087 0.000 1.423 800 I HN 0.428 nan 8.210 nan 0.000 0.493 801 E N 7.172 127.460 120.200 0.147 0.000 2.089 801 E HA 0.579 4.931 4.350 0.003 0.000 0.284 801 E C -0.676 175.958 176.600 0.056 0.000 1.023 801 E CA -0.023 56.437 56.400 0.099 0.000 0.819 801 E CB 1.526 31.290 29.700 0.107 0.000 1.076 801 E HN 0.472 nan 8.360 nan 0.000 0.396 802 I N 1.554 122.106 120.570 -0.030 0.000 3.093 802 I HA 0.722 4.894 4.170 0.003 0.000 0.308 802 I C -0.832 175.211 176.117 -0.123 0.000 1.303 802 I CA -0.577 60.636 61.300 -0.145 0.000 0.975 802 I CB 2.231 40.160 38.000 -0.118 0.000 1.286 802 I HN 0.570 nan 8.210 nan 0.000 0.459 803 G N 0.344 109.047 108.800 -0.161 0.000 2.673 803 G HA2 0.444 4.406 3.960 0.003 0.000 0.292 803 G HA3 0.444 4.406 3.960 0.003 0.000 0.292 803 G C -0.483 174.339 174.900 -0.132 0.000 1.450 803 G CA 0.243 45.266 45.100 -0.128 0.000 0.837 803 G HN 0.607 nan 8.290 nan 0.000 0.505 804 T N -2.632 111.854 114.554 -0.113 0.000 3.084 804 T HA 0.493 4.845 4.350 0.003 0.000 0.270 804 T C 0.003 174.649 174.700 -0.089 0.000 1.008 804 T CA -0.084 61.957 62.100 -0.098 0.000 0.900 804 T CB 0.457 69.275 68.868 -0.084 0.000 1.084 804 T HN 0.601 nan 8.240 nan 0.000 0.538 805 V N 0.930 120.785 119.914 -0.098 0.000 2.760 805 V HA 0.790 4.912 4.120 0.003 0.000 0.309 805 V C 0.575 176.621 176.094 -0.080 0.000 1.077 805 V CA 0.226 62.472 62.300 -0.089 0.000 0.910 805 V CB 1.100 32.855 31.823 -0.113 0.000 1.008 805 V HN 0.929 nan 8.190 nan 0.000 0.424 806 G N 3.105 111.869 108.800 -0.060 0.000 2.781 806 G HA2 0.424 4.386 3.960 0.003 0.000 0.683 806 G HA3 0.424 4.386 3.960 0.003 0.000 0.683 806 G C 0.568 175.441 174.900 -0.044 0.000 1.390 806 G CA -0.103 44.968 45.100 -0.047 0.000 0.850 806 G HN 2.381 nan 8.290 nan 0.000 0.557 807 G N -0.298 108.484 108.800 -0.030 0.000 2.596 807 G HA2 0.151 4.113 3.960 0.003 0.000 0.295 807 G HA3 0.151 4.113 3.960 0.003 0.000 0.295 807 G C 1.975 176.863 174.900 -0.021 0.000 1.240 807 G CA 2.016 47.102 45.100 -0.024 0.000 0.985 807 G HN 2.527 nan 8.290 nan 0.000 0.555 808 G N -0.541 108.245 108.800 -0.024 0.000 2.509 808 G HA2 0.167 4.129 3.960 0.003 0.000 0.218 808 G HA3 0.167 4.129 3.960 0.003 0.000 0.218 808 G C 1.851 176.733 174.900 -0.030 0.000 1.124 808 G CA 2.296 47.386 45.100 -0.017 0.000 0.776 808 G HN 1.927 nan 8.290 nan 0.000 0.547 809 T N -1.793 112.733 114.554 -0.047 0.000 3.113 809 T HA 0.000 4.352 4.350 0.003 0.000 0.263 809 T C 1.852 176.525 174.700 -0.046 0.000 1.143 809 T CA 0.743 62.811 62.100 -0.054 0.000 1.090 809 T CB -0.170 68.656 68.868 -0.070 0.000 0.922 809 T HN 0.101 nan 8.240 nan 0.000 0.521 810 N N 0.946 119.624 118.700 -0.038 0.000 2.494 810 N HA 0.199 4.941 4.740 0.003 0.000 0.182 810 N C 0.335 175.819 175.510 -0.043 0.000 1.076 810 N CA 0.200 53.228 53.050 -0.037 0.000 0.908 810 N CB -0.188 38.282 38.487 -0.029 0.000 0.967 810 N HN 0.521 nan 8.380 nan 0.000 0.449 811 L N 0.778 121.977 121.223 -0.039 0.000 2.395 811 L HA 0.208 4.550 4.340 0.003 0.000 0.269 811 L C 1.763 178.591 176.870 -0.071 0.000 1.133 811 L CA -0.442 54.365 54.840 -0.054 0.000 0.812 811 L CB 1.110 43.160 42.059 -0.015 0.000 1.125 811 L HN -0.086 nan 8.230 nan 0.000 0.452 812 L N 2.157 123.315 121.223 -0.108 0.000 2.017 812 L HA -0.118 4.224 4.340 0.003 0.000 0.208 812 L C -0.403 176.417 176.870 -0.083 0.000 1.073 812 L CA 1.438 56.217 54.840 -0.103 0.000 0.745 812 L CB -1.424 40.554 42.059 -0.134 0.000 0.894 812 L HN 0.593 nan 8.230 nan 0.000 0.432 813 P HA -0.173 nan 4.420 nan 0.000 0.216 813 P C 1.399 178.677 177.300 -0.037 0.000 1.153 813 P CA 1.069 64.134 63.100 -0.058 0.000 0.848 813 P CB -0.076 31.594 31.700 -0.051 0.000 0.787 814 Q N -0.177 119.605 119.800 -0.031 0.000 2.167 814 Q HA -0.150 4.192 4.340 0.003 0.000 0.202 814 Q C 2.030 178.009 176.000 -0.034 0.000 0.970 814 Q CA 1.302 57.089 55.803 -0.027 0.000 0.855 814 Q CB -1.116 27.608 28.738 -0.025 0.000 0.911 814 Q HN 0.448 nan 8.270 nan 0.000 0.438 815 Q N 0.589 120.365 119.800 -0.040 0.000 2.167 815 Q HA -0.035 4.307 4.340 0.003 0.000 0.202 815 Q C 2.103 178.084 176.000 -0.031 0.000 0.970 815 Q CA 1.282 57.062 55.803 -0.039 0.000 0.855 815 Q CB -0.138 28.573 28.738 -0.044 0.000 0.911 815 Q HN 0.503 nan 8.270 nan 0.000 0.438 816 A N 0.093 122.894 122.820 -0.031 0.000 1.902 816 A HA -0.193 4.129 4.320 0.003 0.000 0.217 816 A C 2.279 179.855 177.584 -0.013 0.000 1.181 816 A CA 1.250 53.273 52.037 -0.023 0.000 0.623 816 A CB -0.877 18.107 19.000 -0.027 0.000 0.818 816 A HN 0.480 nan 8.150 nan 0.000 0.443 817 C N -0.846 118.446 119.300 -0.014 0.000 2.440 817 C HA -0.006 4.456 4.460 0.003 0.000 0.278 817 C C 2.637 177.622 174.990 -0.008 0.000 1.295 817 C CA 0.908 59.922 59.018 -0.007 0.000 1.738 817 C CB -1.455 26.280 27.740 -0.007 0.000 1.987 817 C HN 0.622 nan 8.230 nan 0.000 0.492 818 L N 0.077 121.289 121.223 -0.020 0.000 2.093 818 L HA -0.209 4.133 4.340 0.003 0.000 0.208 818 L C 2.751 179.616 176.870 -0.007 0.000 1.085 818 L CA 1.480 56.305 54.840 -0.025 0.000 0.755 818 L CB -0.677 41.359 42.059 -0.039 0.000 0.904 818 L HN 0.446 nan 8.230 nan 0.000 0.435 819 Q N -0.686 119.111 119.800 -0.004 0.000 2.124 819 Q HA -0.201 4.140 4.340 0.003 0.000 0.202 819 Q C 2.324 178.340 176.000 0.026 0.000 0.977 819 Q CA 1.367 57.175 55.803 0.007 0.000 0.850 819 Q CB -0.101 28.636 28.738 -0.001 0.000 0.901 819 Q HN 0.508 nan 8.270 nan 0.000 0.429 820 M N -0.044 119.572 119.600 0.026 0.000 2.195 820 M HA -0.198 4.284 4.480 0.003 0.000 0.260 820 M C 1.536 177.888 176.300 0.087 0.000 1.066 820 M CA 1.362 56.689 55.300 0.044 0.000 1.089 820 M CB -0.011 32.611 32.600 0.037 0.000 1.377 820 M HN 0.228 nan 8.290 nan 0.000 0.411 821 L N -1.382 119.892 121.223 0.085 0.000 2.585 821 L HA 0.228 4.570 4.340 0.003 0.000 0.226 821 L C 1.220 178.197 176.870 0.179 0.000 1.113 821 L CA 0.106 55.035 54.840 0.148 0.000 0.876 821 L CB -0.100 41.963 42.059 0.006 0.000 1.072 821 L HN 0.529 nan 8.230 nan 0.000 0.468 822 G N 1.039 109.901 108.800 0.102 0.000 2.198 822 G HA2 -0.247 3.715 3.960 0.003 0.000 0.257 822 G HA3 -0.247 3.715 3.960 0.003 0.000 0.257 822 G C 0.523 175.459 174.900 0.059 0.000 1.042 822 G CA 0.385 45.537 45.100 0.087 0.000 0.791 822 G HN 0.362 nan 8.290 nan 0.000 0.502 823 V N -3.476 116.451 119.914 0.022 0.000 3.252 823 V HA 0.481 4.603 4.120 0.003 0.000 0.320 823 V C 0.674 176.753 176.094 -0.024 0.000 1.459 823 V CA 0.350 62.645 62.300 -0.007 0.000 1.095 823 V CB 0.859 32.659 31.823 -0.038 0.000 0.997 823 V HN 0.431 nan 8.190 nan 0.000 0.469 824 Q N 2.111 121.900 119.800 -0.018 0.000 2.337 824 Q HA 0.455 4.797 4.340 0.003 0.000 0.270 824 Q C 0.786 176.768 176.000 -0.030 0.000 1.002 824 Q CA 1.864 57.650 55.803 -0.028 0.000 0.888 824 Q CB 0.954 29.678 28.738 -0.022 0.000 1.222 824 Q HN 1.179 nan 8.270 nan 0.000 0.400 825 G N 2.534 111.309 108.800 -0.041 0.000 2.752 825 G HA2 -0.180 3.782 3.960 0.003 0.000 0.234 825 G HA3 -0.180 3.782 3.960 0.003 0.000 0.234 825 G C -0.514 174.357 174.900 -0.048 0.000 1.367 825 G CA -0.222 44.853 45.100 -0.043 0.000 0.879 825 G HN 1.041 nan 8.290 nan 0.000 0.563 826 A N -1.426 121.367 122.820 -0.045 0.000 2.332 826 A HA 0.535 4.857 4.320 0.003 0.000 0.258 826 A C 0.792 178.365 177.584 -0.018 0.000 1.087 826 A CA 0.777 52.784 52.037 -0.049 0.000 0.802 826 A CB 0.939 19.916 19.000 -0.038 0.000 1.042 826 A HN 2.309 nan 8.150 nan 0.000 0.489 827 C N 3.255 122.548 119.300 -0.012 0.000 2.357 827 C HA 0.417 4.879 4.460 0.003 0.000 0.300 827 C C 1.550 176.562 174.990 0.037 0.000 1.074 827 C CA -0.831 58.193 59.018 0.011 0.000 1.566 827 C CB -1.614 26.130 27.740 0.007 0.000 1.791 827 C HN 0.986 nan 8.230 nan 0.000 0.415 828 K N 1.316 121.743 120.400 0.045 0.000 2.113 828 K HA -0.157 4.165 4.320 0.003 0.000 0.208 828 K C 0.919 177.556 176.600 0.062 0.000 1.047 828 K CA 1.988 58.314 56.287 0.066 0.000 0.928 828 K CB 0.028 32.559 32.500 0.051 0.000 0.716 828 K HN 0.512 nan 8.250 nan 0.000 0.446 829 D N 0.517 120.944 120.400 0.045 0.000 2.194 829 D HA -0.054 4.588 4.640 0.003 0.000 0.204 829 D C 0.110 176.436 176.300 0.044 0.000 0.964 829 D CA 0.938 54.962 54.000 0.039 0.000 0.846 829 D CB -0.040 40.777 40.800 0.029 0.000 0.962 829 D HN 0.151 nan 8.370 nan 0.000 0.490 830 N N 0.145 118.872 118.700 0.045 0.000 2.750 830 N HA 0.200 4.942 4.740 0.003 0.000 0.253 830 N C -2.909 172.631 175.510 0.051 0.000 1.408 830 N CA -1.736 51.342 53.050 0.047 0.000 0.780 830 N CB 1.225 39.733 38.487 0.035 0.000 1.191 830 N HN -0.260 nan 8.380 nan 0.000 0.511 831 P HA 0.155 nan 4.420 nan 0.000 0.260 831 P C 0.807 178.130 177.300 0.039 0.000 1.185 831 P CA 0.936 64.088 63.100 0.087 0.000 0.763 831 P CB 0.459 32.305 31.700 0.244 0.000 0.776 832 G N 3.265 112.051 108.800 -0.023 0.000 2.259 832 G HA2 -0.269 3.693 3.960 0.003 0.000 0.217 832 G HA3 -0.269 3.693 3.960 0.003 0.000 0.217 832 G C 1.210 176.098 174.900 -0.020 0.000 1.001 832 G CA 0.347 45.428 45.100 -0.031 0.000 0.627 832 G HN 0.497 nan 8.290 nan 0.000 0.501 833 E N 1.381 121.579 120.200 -0.004 0.000 2.118 833 E HA -0.074 4.277 4.350 0.003 0.000 0.195 833 E C 2.222 178.816 176.600 -0.009 0.000 0.992 833 E CA 2.007 58.408 56.400 0.002 0.000 0.804 833 E CB -0.301 29.408 29.700 0.015 0.000 0.741 833 E HN 0.515 nan 8.360 nan 0.000 0.458 834 N N -0.049 118.639 118.700 -0.021 0.000 2.142 834 N HA -0.091 4.651 4.740 0.003 0.000 0.186 834 N C 1.532 177.012 175.510 -0.050 0.000 1.023 834 N CA 1.566 54.597 53.050 -0.030 0.000 0.852 834 N CB -0.593 37.872 38.487 -0.036 0.000 0.998 834 N HN 0.292 nan 8.380 nan 0.000 0.424 835 A N 1.277 124.062 122.820 -0.058 0.000 1.930 835 A HA -0.069 4.253 4.320 0.003 0.000 0.217 835 A C 2.227 179.780 177.584 -0.053 0.000 1.175 835 A CA 1.018 53.015 52.037 -0.066 0.000 0.627 835 A CB -0.312 18.645 19.000 -0.072 0.000 0.815 835 A HN 0.223 nan 8.150 nan 0.000 0.443 836 R N -1.144 119.334 120.500 -0.037 0.000 2.075 836 R HA -0.148 4.194 4.340 0.003 0.000 0.232 836 R C 2.462 178.739 176.300 -0.038 0.000 1.126 836 R CA 1.525 57.609 56.100 -0.027 0.000 0.963 836 R CB -0.262 30.031 30.300 -0.011 0.000 0.858 836 R HN 0.588 nan 8.270 nan 0.000 0.435 837 Q N 1.115 120.889 119.800 -0.043 0.000 2.084 837 Q HA -0.147 4.195 4.340 0.003 0.000 0.202 837 Q C 1.897 177.812 176.000 -0.142 0.000 0.978 837 Q CA 1.370 57.132 55.803 -0.068 0.000 0.844 837 Q CB -0.293 28.424 28.738 -0.035 0.000 0.898 837 Q HN 0.213 nan 8.270 nan 0.000 0.426 838 L N 0.081 121.230 121.223 -0.123 0.000 2.046 838 L HA -0.020 4.322 4.340 0.003 0.000 0.208 838 L C 2.068 178.877 176.870 -0.102 0.000 1.077 838 L CA 2.210 56.967 54.840 -0.138 0.000 0.747 838 L CB -1.142 40.851 42.059 -0.111 0.000 0.896 838 L HN 0.257 nan 8.230 nan 0.000 0.432 839 A N -0.572 122.210 122.820 -0.064 0.000 1.902 839 A HA -0.200 4.122 4.320 0.003 0.000 0.217 839 A C 2.407 179.968 177.584 -0.038 0.000 1.181 839 A CA 1.629 53.650 52.037 -0.026 0.000 0.623 839 A CB -0.509 18.484 19.000 -0.012 0.000 0.818 839 A HN 0.486 nan 8.150 nan 0.000 0.443 840 R N -0.609 119.854 120.500 -0.061 0.000 2.092 840 R HA -0.027 4.315 4.340 0.003 0.000 0.231 840 R C 1.980 178.223 176.300 -0.094 0.000 1.119 840 R CA 1.474 57.539 56.100 -0.057 0.000 0.970 840 R CB -0.493 29.782 30.300 -0.043 0.000 0.864 840 R HN 0.579 nan 8.270 nan 0.000 0.440 841 I N 0.350 120.809 120.570 -0.185 0.000 2.226 841 I HA -0.249 3.923 4.170 0.003 0.000 0.245 841 I C 2.288 178.334 176.117 -0.119 0.000 1.100 841 I CA 1.096 62.247 61.300 -0.249 0.000 1.374 841 I CB -0.239 37.501 38.000 -0.433 0.000 1.057 841 I HN -0.041 nan 8.210 nan 0.000 0.413 842 V N 0.026 119.897 119.914 -0.072 0.000 2.343 842 V HA -0.344 3.778 4.120 0.003 0.000 0.247 842 V C 2.582 178.661 176.094 -0.025 0.000 1.051 842 V CA 1.937 64.224 62.300 -0.020 0.000 1.036 842 V CB -0.533 31.318 31.823 0.048 0.000 0.654 842 V HN 0.638 nan 8.190 nan 0.000 0.451 843 C N 0.820 120.107 119.300 -0.022 0.000 2.425 843 C HA -0.051 4.411 4.460 0.003 0.000 0.277 843 C C 2.944 177.924 174.990 -0.018 0.000 1.280 843 C CA 0.915 59.924 59.018 -0.015 0.000 1.744 843 C CB -1.521 26.214 27.740 -0.008 0.000 1.989 843 C HN 0.648 nan 8.230 nan 0.000 0.491 844 G N -0.494 108.294 108.800 -0.021 0.000 2.402 844 G HA2 -0.156 3.806 3.960 0.003 0.000 0.216 844 G HA3 -0.156 3.806 3.960 0.003 0.000 0.216 844 G C 1.766 176.662 174.900 -0.007 0.000 1.162 844 G CA 1.575 46.670 45.100 -0.007 0.000 0.777 844 G HN 0.536 nan 8.290 nan 0.000 0.539 845 T N 0.811 115.354 114.554 -0.018 0.000 2.821 845 T HA -0.073 4.279 4.350 0.003 0.000 0.267 845 T C 2.494 177.175 174.700 -0.031 0.000 1.046 845 T CA 1.012 63.101 62.100 -0.017 0.000 1.139 845 T CB -0.164 68.689 68.868 -0.025 0.000 0.871 845 T HN 0.052 nan 8.240 nan 0.000 0.454 846 V N 1.544 121.432 119.914 -0.042 0.000 2.343 846 V HA -0.171 3.951 4.120 0.003 0.000 0.247 846 V C 2.447 178.527 176.094 -0.024 0.000 1.051 846 V CA 1.678 63.944 62.300 -0.058 0.000 1.036 846 V CB -0.538 31.255 31.823 -0.051 0.000 0.654 846 V HN 0.478 nan 8.190 nan 0.000 0.451 847 M N -0.318 119.274 119.600 -0.013 0.000 2.108 847 M HA -0.191 4.291 4.480 0.003 0.000 0.261 847 M C 2.162 178.464 176.300 0.004 0.000 1.066 847 M CA 2.217 57.513 55.300 -0.008 0.000 1.107 847 M CB -0.279 32.308 32.600 -0.022 0.000 1.356 847 M HN 0.376 nan 8.290 nan 0.000 0.406 848 A N -0.093 122.731 122.820 0.007 0.000 1.902 848 A HA -0.070 4.252 4.320 0.003 0.000 0.217 848 A C 2.241 179.852 177.584 0.043 0.000 1.181 848 A CA 1.842 53.891 52.037 0.019 0.000 0.623 848 A CB -1.595 17.418 19.000 0.020 0.000 0.818 848 A HN 0.622 nan 8.150 nan 0.000 0.443 849 G N -0.599 108.228 108.800 0.045 0.000 2.422 849 G HA2 -0.174 3.788 3.960 0.003 0.000 0.218 849 G HA3 -0.174 3.788 3.960 0.003 0.000 0.218 849 G C 1.404 176.461 174.900 0.262 0.000 1.146 849 G CA 0.945 46.123 45.100 0.131 0.000 0.769 849 G HN 0.479 nan 8.290 nan 0.000 0.547 850 E N 0.372 120.662 120.200 0.149 0.000 2.072 850 E HA -0.024 4.328 4.350 0.003 0.000 0.191 850 E C 2.653 179.293 176.600 0.067 0.000 0.985 850 E CA 0.294 56.774 56.400 0.133 0.000 0.801 850 E CB -0.385 29.360 29.700 0.075 0.000 0.750 850 E HN 0.402 nan 8.360 nan 0.000 0.452 851 L N 0.603 121.852 121.223 0.043 0.000 1.989 851 L HA -0.220 4.122 4.340 0.003 0.000 0.211 851 L C 2.717 179.598 176.870 0.018 0.000 1.071 851 L CA 1.329 56.180 54.840 0.019 0.000 0.749 851 L CB -0.377 41.688 42.059 0.010 0.000 0.890 851 L HN 0.119 nan 8.230 nan 0.000 0.431 852 S N -0.355 115.365 115.700 0.033 0.000 2.356 852 S HA -0.195 4.277 4.470 0.003 0.000 0.223 852 S C 1.829 176.420 174.600 -0.016 0.000 1.032 852 S CA 1.464 59.675 58.200 0.019 0.000 1.005 852 S CB -0.224 63.000 63.200 0.040 0.000 0.867 852 S HN 0.293 nan 8.310 nan 0.000 0.449 853 L N 1.501 122.696 121.223 -0.045 0.000 2.093 853 L HA 0.066 4.407 4.340 0.003 0.000 0.208 853 L C 2.140 178.951 176.870 -0.097 0.000 1.085 853 L CA 1.733 56.480 54.840 -0.156 0.000 0.755 853 L CB -0.634 41.155 42.059 -0.450 0.000 0.904 853 L HN 0.278 nan 8.230 nan 0.000 0.435 854 M N -0.496 119.073 119.600 -0.052 0.000 2.159 854 M HA -0.120 4.362 4.480 0.003 0.000 0.263 854 M C 2.418 178.703 176.300 -0.025 0.000 1.063 854 M CA 1.691 56.972 55.300 -0.031 0.000 1.110 854 M CB -1.804 30.791 32.600 -0.008 0.000 1.374 854 M HN 0.435 nan 8.290 nan 0.000 0.411 855 A N 0.260 123.068 122.820 -0.020 0.000 1.877 855 A HA 0.020 4.342 4.320 0.003 0.000 0.216 855 A C 2.444 180.016 177.584 -0.020 0.000 1.186 855 A CA 2.114 54.143 52.037 -0.014 0.000 0.620 855 A CB -0.938 18.057 19.000 -0.008 0.000 0.822 855 A HN 0.472 nan 8.150 nan 0.000 0.443 856 A N -0.520 122.281 122.820 -0.031 0.000 1.972 856 A HA 0.006 4.328 4.320 0.003 0.000 0.219 856 A C 2.153 179.716 177.584 -0.035 0.000 1.169 856 A CA 1.437 53.454 52.037 -0.034 0.000 0.635 856 A CB -0.507 18.466 19.000 -0.045 0.000 0.810 856 A HN 0.474 nan 8.150 nan 0.000 0.446 857 L N -1.134 120.064 121.223 -0.041 0.000 2.072 857 L HA -0.105 4.237 4.340 0.003 0.000 0.205 857 L C 3.077 179.933 176.870 -0.023 0.000 1.079 857 L CA 0.908 55.726 54.840 -0.037 0.000 0.752 857 L CB -0.466 41.567 42.059 -0.043 0.000 0.906 857 L HN 0.420 nan 8.230 nan 0.000 0.436 858 A N 0.041 122.850 122.820 -0.019 0.000 1.898 858 A HA -0.119 4.202 4.320 0.003 0.000 0.216 858 A C 2.468 180.046 177.584 -0.010 0.000 1.181 858 A CA 1.592 53.622 52.037 -0.011 0.000 0.620 858 A CB -0.651 18.345 19.000 -0.007 0.000 0.819 858 A HN 0.375 nan 8.150 nan 0.000 0.442 859 A N -1.098 121.716 122.820 -0.011 0.000 2.015 859 A HA 0.396 4.718 4.320 0.003 0.000 0.219 859 A C 1.779 179.357 177.584 -0.010 0.000 1.163 859 A CA 1.509 53.540 52.037 -0.009 0.000 0.646 859 A CB -1.344 17.651 19.000 -0.009 0.000 0.806 859 A HN 2.120 nan 8.150 nan 0.000 0.448 860 G N 0.000 108.792 108.800 -0.014 0.000 5.446 860 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 860 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 860 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 860 G HN 0.000 nan 8.290 nan 0.000 0.925