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 1n4m_1_A DATA FIRST_RESID 380 DATA SEQUENCE NTIQQLMMIL NSASDQPSEN LISYFNNCTV NPKESILKRV KDIGYIFKEK DATA SEQUENCE FAKAVGAGCV AIGSQRYKLG VRLYYRVMES MLKSEEERLS IQNFSKLLND DATA SEQUENCE NIFHMSLLAC ALEVVMATYS RSTSQNLDSG TDLSFPWILN VLNLKAFDFY DATA SEQUENCE KVIESFIKAE GNLTREMIKH LERCEHRIME SLAWLSDSPL FDLIKQSKTR DATA SEQUENCE EGXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXKSTSLSL FYKKVYRLAY LRLNTLCERL LSEHPELEHI DATA SEQUENCE IWTLFQHTLQ NEYELMRDRH LDQIMMCSMY GICKVKNIDL KFKIIVTAYK DATA SEQUENCE DLPHAVQETF KRVLIKEEEY DSIIVFYNSV FMQRLKTNIL QYASTRPPTL DATA SEQUENCE SPIPHI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 380 N HA 0.000 nan 4.740 nan 0.000 0.220 380 N C 0.000 175.512 175.510 0.004 0.000 1.280 380 N CA 0.000 53.052 53.050 0.003 0.000 0.885 380 N CB 0.000 38.488 38.487 0.002 0.000 1.341 381 T N 1.149 115.706 114.554 0.005 0.000 1.466 381 T HA -0.228 4.295 4.350 0.287 0.000 0.674 381 T C 1.215 175.919 174.700 0.006 0.000 0.970 381 T CA 0.728 62.833 62.100 0.007 0.000 3.612 381 T CB -0.620 68.253 68.868 0.009 0.000 1.931 381 T HN 0.631 nan 8.240 nan 0.000 0.343 382 I N 3.832 124.405 120.570 0.004 0.000 2.561 382 I HA -0.212 4.130 4.170 0.287 0.000 0.263 382 I C 1.831 177.947 176.117 -0.002 0.000 1.171 382 I CA 2.147 63.446 61.300 -0.001 0.000 1.430 382 I CB -0.152 37.847 38.000 -0.002 0.000 1.105 382 I HN 0.815 nan 8.210 nan 0.000 0.453 383 Q N -0.574 119.233 119.800 0.011 0.000 2.384 383 Q HA -0.001 4.511 4.340 0.287 0.000 0.207 383 Q C 1.874 177.887 176.000 0.022 0.000 0.904 383 Q CA 0.552 56.368 55.803 0.023 0.000 0.933 383 Q CB 0.118 28.879 28.738 0.038 0.000 1.077 383 Q HN 0.686 nan 8.270 nan 0.000 0.522 384 Q N 0.648 120.456 119.800 0.013 0.000 1.991 384 Q HA -0.273 4.239 4.340 0.287 0.000 0.213 384 Q C 1.747 177.755 176.000 0.014 0.000 1.022 384 Q CA 2.063 57.873 55.803 0.012 0.000 0.877 384 Q CB -0.391 28.350 28.738 0.006 0.000 0.970 384 Q HN 0.494 nan 8.270 nan 0.000 0.414 385 L N -0.572 120.657 121.223 0.011 0.000 2.017 385 L HA -0.208 4.305 4.340 0.287 0.000 0.208 385 L C 2.244 179.130 176.870 0.027 0.000 1.073 385 L CA 1.261 56.109 54.840 0.014 0.000 0.745 385 L CB -0.219 41.849 42.059 0.015 0.000 0.894 385 L HN 0.523 nan 8.230 nan 0.000 0.432 386 M N -1.352 118.267 119.600 0.032 0.000 2.279 386 M HA -0.229 4.423 4.480 0.287 0.000 0.264 386 M C 2.055 178.399 176.300 0.074 0.000 1.062 386 M CA 1.527 56.870 55.300 0.072 0.000 1.099 386 M CB -1.131 31.534 32.600 0.108 0.000 1.394 386 M HN 0.356 nan 8.290 nan 0.000 0.426 387 M N 0.635 120.265 119.600 0.051 0.000 2.098 387 M HA -0.026 4.627 4.480 0.287 0.000 0.262 387 M C 1.965 178.285 176.300 0.032 0.000 1.072 387 M CA 1.660 56.985 55.300 0.041 0.000 1.133 387 M CB -0.564 32.054 32.600 0.030 0.000 1.344 387 M HN 0.144 nan 8.290 nan 0.000 0.414 388 I N -0.329 120.256 120.570 0.024 0.000 2.163 388 I HA -0.350 3.993 4.170 0.287 0.000 0.243 388 I C 2.210 178.340 176.117 0.023 0.000 1.085 388 I CA 1.374 62.684 61.300 0.017 0.000 1.347 388 I CB -0.654 37.351 38.000 0.009 0.000 1.044 388 I HN 0.327 nan 8.210 nan 0.000 0.408 389 L N 0.238 121.481 121.223 0.033 0.000 2.017 389 L HA -0.227 4.286 4.340 0.287 0.000 0.208 389 L C 2.097 178.990 176.870 0.039 0.000 1.073 389 L CA 1.757 56.620 54.840 0.039 0.000 0.745 389 L CB -0.822 41.269 42.059 0.052 0.000 0.894 389 L HN 0.280 nan 8.230 nan 0.000 0.432 390 N N -0.705 118.022 118.700 0.046 0.000 2.289 390 N HA -0.142 4.770 4.740 0.287 0.000 0.184 390 N C 1.825 177.351 175.510 0.026 0.000 1.016 390 N CA 1.299 54.372 53.050 0.038 0.000 0.872 390 N CB 0.055 38.568 38.487 0.043 0.000 0.973 390 N HN 0.175 nan 8.380 nan 0.000 0.433 391 S N -0.141 115.573 115.700 0.023 0.000 2.425 391 S HA 0.200 4.842 4.470 0.287 0.000 0.225 391 S C 0.885 175.493 174.600 0.013 0.000 1.024 391 S CA -0.031 58.178 58.200 0.016 0.000 0.951 391 S CB -0.007 63.201 63.200 0.012 0.000 0.796 391 S HN 0.439 nan 8.310 nan 0.000 0.498 392 A N 2.053 124.883 122.820 0.017 0.000 2.507 392 A HA 0.409 4.901 4.320 0.287 0.000 0.235 392 A C 0.632 178.227 177.584 0.018 0.000 1.070 392 A CA -0.113 51.933 52.037 0.016 0.000 0.768 392 A CB 0.056 19.071 19.000 0.025 0.000 1.011 392 A HN 0.308 nan 8.150 nan 0.000 0.502 393 S N -0.127 115.579 115.700 0.010 0.000 2.592 393 S HA 0.139 4.782 4.470 0.287 0.000 0.271 393 S C 0.606 175.222 174.600 0.026 0.000 1.326 393 S CA -0.319 57.886 58.200 0.007 0.000 1.024 393 S CB 0.480 63.671 63.200 -0.014 0.000 0.921 393 S HN 0.621 nan 8.310 nan 0.000 0.527 394 D N 1.100 121.520 120.400 0.032 0.000 2.224 394 D HA 0.008 4.821 4.640 0.287 0.000 0.205 394 D C 0.364 176.699 176.300 0.058 0.000 0.965 394 D CA 0.917 54.958 54.000 0.067 0.000 0.852 394 D CB 0.165 41.002 40.800 0.062 0.000 0.947 394 D HN 0.488 nan 8.370 nan 0.000 0.494 395 Q N 1.083 120.870 119.800 -0.023 0.000 2.230 395 Q HA 0.269 4.782 4.340 0.287 0.000 0.248 395 Q C -2.181 173.653 176.000 -0.277 0.000 0.915 395 Q CA -1.858 53.877 55.803 -0.114 0.000 0.900 395 Q CB 1.258 29.957 28.738 -0.065 0.000 1.229 395 Q HN 0.094 nan 8.270 nan 0.000 0.439 396 P HA -0.016 nan 4.420 nan 0.000 0.269 396 P C -0.250 176.876 177.300 -0.289 0.000 1.209 396 P CA -0.035 62.696 63.100 -0.615 0.000 0.776 396 P CB 0.553 31.816 31.700 -0.728 0.000 0.876 397 S N 0.945 116.506 115.700 -0.232 0.000 2.580 397 S HA -0.037 4.606 4.470 0.287 0.000 0.266 397 S C 1.374 175.875 174.600 -0.166 0.000 1.354 397 S CA -0.300 57.806 58.200 -0.158 0.000 1.008 397 S CB 0.557 63.683 63.200 -0.123 0.000 0.898 397 S HN 0.652 nan 8.310 nan 0.000 0.555 398 E N 1.793 121.917 120.200 -0.128 0.000 2.097 398 E HA -0.327 4.195 4.350 0.287 0.000 0.196 398 E C 1.541 178.042 176.600 -0.165 0.000 1.000 398 E CA 2.058 58.384 56.400 -0.123 0.000 0.804 398 E CB -0.580 29.063 29.700 -0.094 0.000 0.740 398 E HN 0.795 nan 8.360 nan 0.000 0.454 399 N N 0.345 118.944 118.700 -0.169 0.000 2.188 399 N HA -0.084 4.829 4.740 0.287 0.000 0.184 399 N C 2.129 177.481 175.510 -0.263 0.000 1.018 399 N CA 0.840 53.759 53.050 -0.218 0.000 0.858 399 N CB -0.274 38.116 38.487 -0.162 0.000 0.989 399 N HN 0.216 nan 8.380 nan 0.000 0.426 400 L N -0.010 121.067 121.223 -0.243 0.000 2.056 400 L HA -0.041 4.472 4.340 0.287 0.000 0.207 400 L C 1.913 178.298 176.870 -0.809 0.000 1.078 400 L CA 0.878 55.491 54.840 -0.378 0.000 0.749 400 L CB -0.260 41.558 42.059 -0.402 0.000 0.901 400 L HN 0.240 nan 8.230 nan 0.000 0.433 401 I N -1.149 119.082 120.570 -0.565 0.000 2.454 401 I HA -0.300 4.043 4.170 0.287 0.000 0.254 401 I C 2.720 178.709 176.117 -0.213 0.000 1.156 401 I CA 1.133 62.211 61.300 -0.370 0.000 1.433 401 I CB -0.176 37.752 38.000 -0.120 0.000 1.082 401 I HN 0.214 nan 8.210 nan 0.000 0.432 402 S N -0.064 115.488 115.700 -0.246 0.000 2.387 402 S HA -0.172 4.470 4.470 0.287 0.000 0.226 402 S C 2.097 176.598 174.600 -0.165 0.000 1.026 402 S CA 1.132 59.213 58.200 -0.198 0.000 0.972 402 S CB -0.237 62.796 63.200 -0.278 0.000 0.814 402 S HN 0.377 nan 8.310 nan 0.000 0.477 403 Y N 0.793 120.990 120.300 -0.172 0.000 2.242 403 Y HA 0.046 4.771 4.550 0.291 0.000 0.291 403 Y C 1.966 177.946 175.900 0.133 0.000 1.137 403 Y CA 0.895 58.970 58.100 -0.041 0.000 1.181 403 Y CB -0.625 37.764 38.460 -0.119 0.000 0.989 403 Y HN 0.306 nan 8.280 nan 0.000 0.527 404 F N 0.012 120.086 119.950 0.207 0.000 2.146 404 F HA -0.188 4.511 4.527 0.286 0.000 0.298 404 F C 1.991 177.852 175.800 0.103 0.000 1.096 404 F CA 0.855 58.943 58.000 0.146 0.000 1.275 404 F CB -1.227 37.835 39.000 0.104 0.000 1.008 404 F HN 0.100 nan 8.300 nan 0.000 0.480 405 N N 0.236 119.082 118.700 0.244 0.000 2.459 405 N HA -0.122 4.790 4.740 0.287 0.000 0.181 405 N C 0.808 176.386 175.510 0.112 0.000 1.046 405 N CA 0.681 53.816 53.050 0.142 0.000 0.904 405 N CB -0.688 37.845 38.487 0.076 0.000 0.964 405 N HN 0.483 nan 8.380 nan 0.000 0.444 406 N N -0.431 118.349 118.700 0.134 0.000 2.270 406 N HA 0.107 5.020 4.740 0.287 0.000 0.198 406 N C -0.482 175.108 175.510 0.133 0.000 1.117 406 N CA -0.313 52.804 53.050 0.111 0.000 0.845 406 N CB 0.522 39.071 38.487 0.103 0.000 0.980 406 N HN 0.031 nan 8.380 nan 0.000 0.486 407 C N -0.004 119.396 119.300 0.166 0.000 2.466 407 C HA 0.142 4.774 4.460 0.287 0.000 0.379 407 C C 2.209 177.253 174.990 0.090 0.000 1.251 407 C CA -0.444 58.662 59.018 0.146 0.000 2.263 407 C CB 1.212 29.065 27.740 0.188 0.000 2.511 407 C HN 0.401 nan 8.230 nan 0.000 0.573 408 T N 1.362 115.952 114.554 0.061 0.000 2.720 408 T HA -0.090 4.433 4.350 0.287 0.000 0.268 408 T C 0.602 175.328 174.700 0.043 0.000 1.037 408 T CA 1.274 63.398 62.100 0.040 0.000 1.144 408 T CB -0.026 68.856 68.868 0.024 0.000 0.864 408 T HN 0.545 nan 8.240 nan 0.000 0.444 409 V N 2.933 122.877 119.914 0.051 0.000 2.357 409 V HA 0.277 4.569 4.120 0.287 0.000 0.284 409 V C 0.070 176.195 176.094 0.052 0.000 1.018 409 V CA -1.291 61.035 62.300 0.043 0.000 0.841 409 V CB 1.396 33.241 31.823 0.035 0.000 0.991 409 V HN 0.348 nan 8.190 nan 0.000 0.437 410 N N 7.596 126.324 118.700 0.046 0.000 2.438 410 N HA 0.104 5.017 4.740 0.287 0.000 0.267 410 N C -1.530 173.971 175.510 -0.015 0.000 1.222 410 N CA -0.787 52.292 53.050 0.048 0.000 0.930 410 N CB 1.725 40.243 38.487 0.052 0.000 1.083 410 N HN 0.424 nan 8.380 nan 0.000 0.476 411 P HA 0.027 nan 4.420 nan 0.000 0.261 411 P C 1.118 178.189 177.300 -0.382 0.000 1.268 411 P CA 0.001 62.971 63.100 -0.217 0.000 0.833 411 P CB 0.618 32.181 31.700 -0.230 0.000 1.231 412 K N 1.187 121.382 120.400 -0.343 0.000 2.015 412 K HA -0.205 4.287 4.320 0.287 0.000 0.220 412 K C 1.836 178.345 176.600 -0.151 0.000 1.055 412 K CA 1.758 57.885 56.287 -0.267 0.000 0.951 412 K CB -0.401 32.110 32.500 0.018 0.000 0.725 412 K HN 0.045 nan 8.250 nan 0.000 0.449 413 E N 0.347 120.503 120.200 -0.074 0.000 2.118 413 E HA -0.114 4.408 4.350 0.287 0.000 0.195 413 E C 2.161 178.729 176.600 -0.054 0.000 0.992 413 E CA 0.944 57.322 56.400 -0.036 0.000 0.804 413 E CB -0.277 29.415 29.700 -0.013 0.000 0.741 413 E HN 0.227 nan 8.360 nan 0.000 0.458 414 S N 0.747 116.389 115.700 -0.096 0.000 2.368 414 S HA -0.141 4.501 4.470 0.287 0.000 0.224 414 S C 2.133 176.655 174.600 -0.130 0.000 1.029 414 S CA 1.212 59.352 58.200 -0.100 0.000 0.988 414 S CB -0.263 62.867 63.200 -0.117 0.000 0.838 414 S HN 0.405 nan 8.310 nan 0.000 0.462 415 I N 0.208 120.654 120.570 -0.208 0.000 2.353 415 I HA -0.034 4.308 4.170 0.287 0.000 0.248 415 I C 1.862 177.998 176.117 0.032 0.000 1.119 415 I CA 1.381 62.588 61.300 -0.156 0.000 1.417 415 I CB -0.609 37.256 38.000 -0.225 0.000 1.078 415 I HN 0.138 nan 8.210 nan 0.000 0.421 416 L N 0.517 121.768 121.223 0.047 0.000 2.017 416 L HA -0.133 4.380 4.340 0.287 0.000 0.208 416 L C 2.709 179.619 176.870 0.067 0.000 1.073 416 L CA 1.672 56.579 54.840 0.112 0.000 0.745 416 L CB -0.745 41.367 42.059 0.088 0.000 0.894 416 L HN 0.225 nan 8.230 nan 0.000 0.432 417 K N -0.222 120.197 120.400 0.031 0.000 2.057 417 K HA -0.203 4.290 4.320 0.287 0.000 0.207 417 K C 2.244 178.853 176.600 0.015 0.000 1.049 417 K CA 1.201 57.507 56.287 0.032 0.000 0.931 417 K CB -0.165 32.353 32.500 0.030 0.000 0.714 417 K HN 0.118 nan 8.250 nan 0.000 0.440 418 R N 1.023 121.519 120.500 -0.008 0.000 2.083 418 R HA -0.148 4.365 4.340 0.287 0.000 0.237 418 R C 2.132 178.408 176.300 -0.041 0.000 1.137 418 R CA 1.323 57.407 56.100 -0.027 0.000 0.951 418 R CB -0.368 29.900 30.300 -0.053 0.000 0.851 418 R HN -0.034 nan 8.270 nan 0.000 0.434 419 V N 1.121 121.018 119.914 -0.028 0.000 2.287 419 V HA -0.298 3.995 4.120 0.287 0.000 0.248 419 V C 2.398 178.499 176.094 0.012 0.000 1.053 419 V CA 2.220 64.517 62.300 -0.004 0.000 1.027 419 V CB -0.487 31.372 31.823 0.059 0.000 0.646 419 V HN 0.408 nan 8.190 nan 0.000 0.447 420 K N -0.457 119.907 120.400 -0.059 0.000 2.057 420 K HA -0.190 4.302 4.320 0.287 0.000 0.206 420 K C 1.824 178.066 176.600 -0.598 0.000 1.050 420 K CA 1.798 57.930 56.287 -0.259 0.000 0.935 420 K CB -0.152 32.280 32.500 -0.112 0.000 0.715 420 K HN 0.467 nan 8.250 nan 0.000 0.439 421 D N 0.712 120.984 120.400 -0.213 0.000 2.097 421 D HA -0.128 4.684 4.640 0.287 0.000 0.197 421 D C 1.703 177.947 176.300 -0.093 0.000 0.984 421 D CA 0.843 54.829 54.000 -0.023 0.000 0.826 421 D CB -0.028 40.832 40.800 0.100 0.000 0.973 421 D HN 0.137 nan 8.370 nan 0.000 0.460 422 I N 0.870 121.373 120.570 -0.111 0.000 2.567 422 I HA -0.071 4.271 4.170 0.287 0.000 0.257 422 I C 2.338 178.277 176.117 -0.296 0.000 1.184 422 I CA 0.852 62.096 61.300 -0.094 0.000 1.451 422 I CB -1.494 36.493 38.000 -0.021 0.000 1.089 422 I HN -0.016 nan 8.210 nan 0.000 0.441 423 G N 0.178 108.637 108.800 -0.569 0.000 2.404 423 G HA2 -0.251 3.881 3.960 0.287 0.000 0.215 423 G HA3 -0.251 3.881 3.960 0.287 0.000 0.215 423 G C 1.520 176.095 174.900 -0.542 0.000 1.174 423 G CA 0.379 44.866 45.100 -1.023 0.000 0.780 423 G HN 0.288 nan 8.290 nan 0.000 0.537 424 Y N 0.691 120.893 120.300 -0.163 0.000 2.224 424 Y HA 0.043 4.766 4.550 0.288 0.000 0.289 424 Y C 2.656 178.516 175.900 -0.066 0.000 1.146 424 Y CA 0.474 58.524 58.100 -0.084 0.000 1.182 424 Y CB -0.527 37.905 38.460 -0.047 0.000 0.983 424 Y HN 0.141 nan 8.280 nan 0.000 0.524 425 I N -1.451 119.161 120.570 0.071 0.000 2.286 425 I HA -0.265 4.078 4.170 0.287 0.000 0.245 425 I C 2.254 178.384 176.117 0.021 0.000 1.104 425 I CA 1.321 62.644 61.300 0.039 0.000 1.397 425 I CB -0.391 37.624 38.000 0.025 0.000 1.072 425 I HN 0.145 nan 8.210 nan 0.000 0.417 426 F N 2.132 121.989 119.950 -0.155 0.000 2.113 426 F HA -0.191 4.506 4.527 0.283 0.000 0.297 426 F C 2.435 178.253 175.800 0.030 0.000 1.103 426 F CA 1.688 59.640 58.000 -0.080 0.000 1.248 426 F CB -0.193 38.724 39.000 -0.138 0.000 0.999 426 F HN -0.192 nan 8.300 nan 0.000 0.475 427 K N 0.110 120.585 120.400 0.124 0.000 2.063 427 K HA -0.234 4.258 4.320 0.287 0.000 0.208 427 K C 1.895 178.552 176.600 0.096 0.000 1.048 427 K CA 1.984 58.338 56.287 0.113 0.000 0.928 427 K CB -0.340 32.198 32.500 0.063 0.000 0.713 427 K HN 0.525 nan 8.250 nan 0.000 0.442 428 E N 1.245 121.485 120.200 0.066 0.000 2.112 428 E HA -0.123 4.400 4.350 0.287 0.000 0.190 428 E C 1.563 178.193 176.600 0.051 0.000 0.979 428 E CA 1.067 57.504 56.400 0.062 0.000 0.814 428 E CB -0.060 29.670 29.700 0.051 0.000 0.762 428 E HN 0.117 nan 8.360 nan 0.000 0.460 429 K N -0.289 120.123 120.400 0.020 0.000 2.097 429 K HA -0.058 4.435 4.320 0.287 0.000 0.205 429 K C 1.913 178.595 176.600 0.136 0.000 1.050 429 K CA 1.229 57.534 56.287 0.031 0.000 0.938 429 K CB -0.294 32.155 32.500 -0.086 0.000 0.718 429 K HN 0.118 nan 8.250 nan 0.000 0.442 430 F N 1.842 121.751 119.950 -0.068 0.000 2.102 430 F HA -0.170 4.528 4.527 0.284 0.000 0.298 430 F C 2.191 177.966 175.800 -0.041 0.000 1.105 430 F CA 1.380 59.346 58.000 -0.057 0.000 1.239 430 F CB -0.304 38.487 39.000 -0.349 0.000 0.991 430 F HN -0.040 nan 8.300 nan 0.000 0.474 431 A N -0.055 122.896 122.820 0.217 0.000 1.972 431 A HA -0.201 4.291 4.320 0.287 0.000 0.219 431 A C 2.149 179.738 177.584 0.009 0.000 1.169 431 A CA 1.688 53.806 52.037 0.135 0.000 0.635 431 A CB -0.663 18.416 19.000 0.132 0.000 0.810 431 A HN 0.464 nan 8.150 nan 0.000 0.446 432 K N -0.702 119.699 120.400 0.002 0.000 2.459 432 K HA 0.203 4.695 4.320 0.287 0.000 0.193 432 K C 1.799 178.361 176.600 -0.064 0.000 1.030 432 K CA 0.535 56.813 56.287 -0.016 0.000 1.026 432 K CB -0.019 32.487 32.500 0.011 0.000 0.809 432 K HN 0.468 nan 8.250 nan 0.000 0.504 433 A N 0.219 122.947 122.820 -0.153 0.000 1.973 433 A HA 0.028 4.520 4.320 0.287 0.000 0.210 433 A C 1.853 179.243 177.584 -0.324 0.000 1.200 433 A CA 0.524 52.394 52.037 -0.277 0.000 0.707 433 A CB 0.354 19.050 19.000 -0.508 0.000 0.862 433 A HN 0.055 nan 8.150 nan 0.000 0.461 434 V N -1.136 118.569 119.914 -0.348 0.000 3.661 434 V HA 0.467 4.759 4.120 0.287 0.000 0.271 434 V C 1.019 177.049 176.094 -0.107 0.000 1.315 434 V CA 0.608 62.760 62.300 -0.247 0.000 1.072 434 V CB -0.540 31.114 31.823 -0.283 0.000 0.830 434 V HN 1.150 nan 8.190 nan 0.000 0.443 435 G N 0.048 108.807 108.800 -0.069 0.000 2.587 435 G HA2 0.208 4.340 3.960 0.287 0.000 0.686 435 G HA3 0.208 4.340 3.960 0.287 0.000 0.686 435 G C 0.418 175.327 174.900 0.016 0.000 1.236 435 G CA -0.199 44.887 45.100 -0.023 0.000 0.820 435 G HN 0.551 nan 8.290 nan 0.000 0.645 436 A N -0.025 122.806 122.820 0.019 0.000 2.015 436 A HA 0.323 4.815 4.320 0.287 0.000 0.219 436 A C 2.725 180.330 177.584 0.036 0.000 1.163 436 A CA 2.453 54.510 52.037 0.033 0.000 0.646 436 A CB -0.637 18.377 19.000 0.024 0.000 0.806 436 A HN 2.363 nan 8.150 nan 0.000 0.448 437 G N -1.542 107.274 108.800 0.026 0.000 2.509 437 G HA2 -0.102 4.030 3.960 0.287 0.000 0.218 437 G HA3 -0.102 4.030 3.960 0.287 0.000 0.218 437 G C 0.921 175.845 174.900 0.039 0.000 1.124 437 G CA 1.285 46.400 45.100 0.025 0.000 0.776 437 G HN 0.523 nan 8.290 nan 0.000 0.547 438 C N 1.443 120.777 119.300 0.057 0.000 2.563 438 C HA 0.291 4.923 4.460 0.287 0.000 0.307 438 C C 2.506 177.581 174.990 0.141 0.000 1.371 438 C CA -0.459 58.616 59.018 0.095 0.000 1.772 438 C CB -0.803 27.002 27.740 0.108 0.000 2.283 438 C HN 0.360 nan 8.230 nan 0.000 0.570 439 V N 0.061 120.038 119.914 0.105 0.000 2.407 439 V HA -0.156 4.136 4.120 0.287 0.000 0.248 439 V C 2.534 178.680 176.094 0.086 0.000 1.055 439 V CA 2.428 64.795 62.300 0.111 0.000 1.049 439 V CB -1.325 30.545 31.823 0.078 0.000 0.662 439 V HN 0.453 nan 8.190 nan 0.000 0.455 440 A N 0.562 123.419 122.820 0.061 0.000 1.972 440 A HA -0.149 4.344 4.320 0.287 0.000 0.219 440 A C 2.153 179.746 177.584 0.014 0.000 1.169 440 A CA 2.112 54.170 52.037 0.036 0.000 0.635 440 A CB -0.687 18.328 19.000 0.025 0.000 0.810 440 A HN 0.618 nan 8.150 nan 0.000 0.446 441 I N -0.010 120.579 120.570 0.031 0.000 2.439 441 I HA -0.023 4.320 4.170 0.287 0.000 0.251 441 I C 2.204 178.194 176.117 -0.211 0.000 1.139 441 I CA 1.417 62.707 61.300 -0.018 0.000 1.438 441 I CB -0.734 37.321 38.000 0.092 0.000 1.085 441 I HN 0.173 nan 8.210 nan 0.000 0.427 442 G N -0.578 108.052 108.800 -0.284 0.000 2.418 442 G HA2 -0.230 3.903 3.960 0.287 0.000 0.217 442 G HA3 -0.230 3.903 3.960 0.287 0.000 0.217 442 G C 1.678 176.515 174.900 -0.105 0.000 1.158 442 G CA 0.912 45.619 45.100 -0.655 0.000 0.771 442 G HN 0.458 nan 8.290 nan 0.000 0.545 443 S N 0.300 115.998 115.700 -0.003 0.000 2.368 443 S HA -0.111 4.531 4.470 0.287 0.000 0.225 443 S C 2.452 177.083 174.600 0.052 0.000 1.030 443 S CA 1.164 59.406 58.200 0.069 0.000 0.999 443 S CB -0.171 63.062 63.200 0.055 0.000 0.844 443 S HN 0.294 nan 8.310 nan 0.000 0.459 444 Q N 0.705 120.499 119.800 -0.010 0.000 2.172 444 Q HA 0.089 4.601 4.340 0.287 0.000 0.200 444 Q C 2.283 178.267 176.000 -0.026 0.000 0.964 444 Q CA 0.828 56.617 55.803 -0.024 0.000 0.855 444 Q CB -0.253 28.451 28.738 -0.056 0.000 0.918 444 Q HN 0.390 nan 8.270 nan 0.000 0.444 445 R N -0.285 120.188 120.500 -0.044 0.000 2.062 445 R HA -0.126 4.386 4.340 0.287 0.000 0.231 445 R C 2.139 178.383 176.300 -0.094 0.000 1.136 445 R CA 1.030 57.127 56.100 -0.004 0.000 0.948 445 R CB -0.883 29.439 30.300 0.035 0.000 0.845 445 R HN 0.293 nan 8.270 nan 0.000 0.430 446 Y N 2.114 122.262 120.300 -0.253 0.000 2.128 446 Y HA -0.237 4.484 4.550 0.285 0.000 0.284 446 Y C 2.337 178.112 175.900 -0.209 0.000 1.154 446 Y CA 1.593 59.455 58.100 -0.398 0.000 1.149 446 Y CB -0.142 38.153 38.460 -0.276 0.000 0.976 446 Y HN -0.046 nan 8.280 nan 0.000 0.505 447 K N -0.219 120.123 120.400 -0.097 0.000 2.020 447 K HA -0.219 4.273 4.320 0.287 0.000 0.212 447 K C 2.050 178.574 176.600 -0.127 0.000 1.050 447 K CA 2.079 58.305 56.287 -0.101 0.000 0.929 447 K CB -0.533 31.964 32.500 -0.006 0.000 0.714 447 K HN 0.356 nan 8.250 nan 0.000 0.443 448 L N -0.372 120.805 121.223 -0.077 0.000 2.093 448 L HA -0.103 4.409 4.340 0.287 0.000 0.208 448 L C 2.536 179.363 176.870 -0.071 0.000 1.085 448 L CA 1.235 56.058 54.840 -0.028 0.000 0.755 448 L CB -0.799 41.292 42.059 0.053 0.000 0.904 448 L HN 0.358 nan 8.230 nan 0.000 0.435 449 G N -0.237 108.458 108.800 -0.175 0.000 2.422 449 G HA2 -0.166 3.967 3.960 0.287 0.000 0.218 449 G HA3 -0.166 3.967 3.960 0.287 0.000 0.218 449 G C 1.588 176.336 174.900 -0.253 0.000 1.146 449 G CA 0.764 45.738 45.100 -0.209 0.000 0.769 449 G HN 0.189 nan 8.290 nan 0.000 0.547 450 V N 0.480 120.140 119.914 -0.423 0.000 2.548 450 V HA -0.101 4.191 4.120 0.287 0.000 0.249 450 V C 2.888 178.951 176.094 -0.051 0.000 1.055 450 V CA 1.679 63.769 62.300 -0.350 0.000 1.065 450 V CB -0.394 31.155 31.823 -0.457 0.000 0.681 450 V HN 0.308 nan 8.190 nan 0.000 0.462 451 R N -0.469 120.031 120.500 -0.000 0.000 2.092 451 R HA -0.111 4.401 4.340 0.287 0.000 0.231 451 R C 2.223 178.569 176.300 0.076 0.000 1.119 451 R CA 1.284 57.445 56.100 0.101 0.000 0.970 451 R CB -0.486 29.849 30.300 0.059 0.000 0.864 451 R HN 0.361 nan 8.270 nan 0.000 0.440 452 L N 0.278 121.525 121.223 0.041 0.000 2.056 452 L HA -0.188 4.325 4.340 0.287 0.000 0.207 452 L C 2.120 179.013 176.870 0.039 0.000 1.078 452 L CA 1.631 56.501 54.840 0.049 0.000 0.749 452 L CB -0.758 41.364 42.059 0.104 0.000 0.901 452 L HN 0.128 nan 8.230 nan 0.000 0.433 453 Y N -0.694 119.536 120.300 -0.117 0.000 2.070 453 Y HA -0.352 4.368 4.550 0.284 0.000 0.280 453 Y C 2.326 178.131 175.900 -0.159 0.000 1.148 453 Y CA 2.220 60.208 58.100 -0.187 0.000 1.125 453 Y CB -0.937 37.312 38.460 -0.351 0.000 0.975 453 Y HN 0.270 nan 8.280 nan 0.000 0.492 454 Y N 0.523 120.705 120.300 -0.197 0.000 2.181 454 Y HA -0.195 4.529 4.550 0.291 0.000 0.288 454 Y C 2.895 178.672 175.900 -0.205 0.000 1.146 454 Y CA 1.810 59.751 58.100 -0.266 0.000 1.164 454 Y CB -0.932 37.478 38.460 -0.083 0.000 0.982 454 Y HN 0.152 nan 8.280 nan 0.000 0.515 455 R N 0.054 120.561 120.500 0.012 0.000 2.080 455 R HA -0.152 4.360 4.340 0.287 0.000 0.236 455 R C 2.025 178.235 176.300 -0.150 0.000 1.137 455 R CA 2.117 58.183 56.100 -0.056 0.000 0.943 455 R CB -0.623 29.649 30.300 -0.046 0.000 0.846 455 R HN 0.189 nan 8.270 nan 0.000 0.431 456 V N 1.383 121.154 119.914 -0.240 0.000 2.427 456 V HA -0.257 4.035 4.120 0.287 0.000 0.248 456 V C 2.453 178.367 176.094 -0.299 0.000 1.051 456 V CA 1.997 64.071 62.300 -0.377 0.000 1.048 456 V CB -0.489 30.906 31.823 -0.714 0.000 0.666 456 V HN 0.484 nan 8.190 nan 0.000 0.456 457 M N 0.027 119.462 119.600 -0.275 0.000 2.086 457 M HA -0.243 4.409 4.480 0.287 0.000 0.261 457 M C 2.253 178.434 176.300 -0.198 0.000 1.067 457 M CA 2.335 57.502 55.300 -0.221 0.000 1.116 457 M CB -0.228 32.212 32.600 -0.267 0.000 1.348 457 M HN 0.399 nan 8.290 nan 0.000 0.407 458 E N -0.597 119.510 120.200 -0.154 0.000 2.051 458 E HA -0.229 4.294 4.350 0.287 0.000 0.192 458 E C 1.945 178.448 176.600 -0.162 0.000 0.991 458 E CA 1.674 57.996 56.400 -0.131 0.000 0.799 458 E CB -0.158 29.505 29.700 -0.061 0.000 0.748 458 E HN 0.604 nan 8.360 nan 0.000 0.449 459 S N -0.047 115.557 115.700 -0.160 0.000 2.359 459 S HA -0.244 4.398 4.470 0.287 0.000 0.223 459 S C 2.069 176.553 174.600 -0.194 0.000 1.039 459 S CA 1.857 59.962 58.200 -0.159 0.000 1.042 459 S CB -0.238 62.855 63.200 -0.178 0.000 0.915 459 S HN 0.300 nan 8.310 nan 0.000 0.439 460 M N 0.306 119.767 119.600 -0.231 0.000 2.108 460 M HA -0.078 4.575 4.480 0.287 0.000 0.261 460 M C 2.190 178.263 176.300 -0.378 0.000 1.066 460 M CA 1.498 56.650 55.300 -0.247 0.000 1.107 460 M CB -0.500 31.986 32.600 -0.189 0.000 1.356 460 M HN 0.350 nan 8.290 nan 0.000 0.406 461 L N -0.308 120.591 121.223 -0.539 0.000 2.131 461 L HA -0.217 4.295 4.340 0.287 0.000 0.210 461 L C 2.366 178.823 176.870 -0.690 0.000 1.092 461 L CA 1.269 55.517 54.840 -0.986 0.000 0.759 461 L CB -0.451 40.724 42.059 -1.473 0.000 0.903 461 L HN 0.251 nan 8.230 nan 0.000 0.435 462 K N -0.698 119.517 120.400 -0.309 0.000 2.031 462 K HA -0.069 4.424 4.320 0.287 0.000 0.205 462 K C 2.302 178.858 176.600 -0.073 0.000 1.049 462 K CA 1.408 57.662 56.287 -0.056 0.000 0.939 462 K CB -0.104 32.395 32.500 -0.002 0.000 0.717 462 K HN 0.127 nan 8.250 nan 0.000 0.438 463 S N 1.232 116.859 115.700 -0.121 0.000 2.383 463 S HA -0.171 4.471 4.470 0.287 0.000 0.229 463 S C 1.880 176.441 174.600 -0.064 0.000 1.030 463 S CA 1.422 59.572 58.200 -0.083 0.000 1.002 463 S CB -0.150 62.991 63.200 -0.099 0.000 0.829 463 S HN 0.265 nan 8.310 nan 0.000 0.467 464 E N 1.239 121.359 120.200 -0.134 0.000 2.072 464 E HA -0.090 4.433 4.350 0.287 0.000 0.190 464 E C 2.011 178.736 176.600 0.208 0.000 0.982 464 E CA 1.011 57.390 56.400 -0.035 0.000 0.803 464 E CB -0.149 29.415 29.700 -0.226 0.000 0.755 464 E HN 0.621 nan 8.360 nan 0.000 0.453 465 E N 0.405 120.729 120.200 0.206 0.000 2.077 465 E HA -0.278 4.245 4.350 0.287 0.000 0.193 465 E C 2.017 178.729 176.600 0.187 0.000 0.989 465 E CA 1.454 58.086 56.400 0.387 0.000 0.800 465 E CB -0.101 29.829 29.700 0.384 0.000 0.746 465 E HN 0.358 nan 8.360 nan 0.000 0.452 466 E N 0.632 120.896 120.200 0.106 0.000 2.047 466 E HA -0.244 4.279 4.350 0.287 0.000 0.191 466 E C 2.363 178.993 176.600 0.049 0.000 0.987 466 E CA 0.800 57.237 56.400 0.061 0.000 0.799 466 E CB -0.161 29.558 29.700 0.032 0.000 0.752 466 E HN 0.132 nan 8.360 nan 0.000 0.449 467 R N 0.397 120.925 120.500 0.047 0.000 2.096 467 R HA -0.170 4.342 4.340 0.287 0.000 0.240 467 R C 1.523 177.846 176.300 0.039 0.000 1.139 467 R CA 1.993 58.113 56.100 0.034 0.000 0.952 467 R CB -0.209 30.107 30.300 0.027 0.000 0.854 467 R HN 0.336 nan 8.270 nan 0.000 0.436 468 L N -1.986 119.274 121.223 0.061 0.000 3.289 468 L HA 0.394 4.907 4.340 0.287 0.000 0.291 468 L C 0.145 177.028 176.870 0.021 0.000 1.279 468 L CA -0.323 54.537 54.840 0.033 0.000 1.025 468 L CB 0.684 42.755 42.059 0.020 0.000 1.413 468 L HN -0.044 nan 8.230 nan 0.000 0.593 469 S N 0.838 116.565 115.700 0.045 0.000 3.415 469 S HA -0.202 4.440 4.470 0.287 0.000 0.257 469 S C 0.917 175.514 174.600 -0.006 0.000 0.773 469 S CA 1.096 59.318 58.200 0.037 0.000 1.382 469 S CB -0.585 62.627 63.200 0.020 0.000 1.146 469 S HN 0.595 nan 8.310 nan 0.000 0.432 470 I N 1.851 122.404 120.570 -0.029 0.000 4.046 470 I HA 0.115 4.457 4.170 0.287 0.000 0.285 470 I C 1.530 177.564 176.117 -0.138 0.000 1.183 470 I CA 1.755 62.958 61.300 -0.162 0.000 1.337 470 I CB -0.499 37.278 38.000 -0.373 0.000 1.478 470 I HN 0.832 nan 8.210 nan 0.000 0.452 471 Q N -0.088 119.699 119.800 -0.021 0.000 2.907 471 Q HA -0.269 4.244 4.340 0.287 0.000 0.164 471 Q C 1.285 177.401 176.000 0.194 0.000 1.087 471 Q CA 1.660 57.593 55.803 0.217 0.000 1.124 471 Q CB -1.487 27.318 28.738 0.112 0.000 0.996 471 Q HN 0.491 nan 8.270 nan 0.000 1.040 472 N N -0.261 118.345 118.700 -0.157 0.000 2.119 472 N HA -0.029 4.883 4.740 0.287 0.000 0.190 472 N C 0.533 176.109 175.510 0.109 0.000 1.068 472 N CA 2.004 55.027 53.050 -0.045 0.000 0.872 472 N CB -0.015 38.393 38.487 -0.132 0.000 1.053 472 N HN 0.324 nan 8.380 nan 0.000 0.447 473 F N -0.769 119.203 119.950 0.035 0.000 2.681 473 F HA -0.205 4.494 4.527 0.287 0.000 0.299 473 F C 1.719 177.531 175.800 0.022 0.000 0.676 473 F CA 0.578 58.575 58.000 -0.005 0.000 1.496 473 F CB -2.013 36.960 39.000 -0.046 0.000 1.827 473 F HN 0.102 nan 8.300 nan 0.000 0.328 474 S N 0.026 115.810 115.700 0.139 0.000 2.370 474 S HA -0.262 4.381 4.470 0.287 0.000 0.226 474 S C 2.175 176.830 174.600 0.090 0.000 1.033 474 S CA 2.155 60.426 58.200 0.119 0.000 1.011 474 S CB -0.043 63.200 63.200 0.072 0.000 0.852 474 S HN 0.419 nan 8.310 nan 0.000 0.457 475 K N 0.781 121.211 120.400 0.050 0.000 2.063 475 K HA -0.012 4.481 4.320 0.287 0.000 0.208 475 K C 1.933 178.545 176.600 0.021 0.000 1.048 475 K CA 1.403 57.706 56.287 0.027 0.000 0.928 475 K CB -0.755 31.742 32.500 -0.004 0.000 0.713 475 K HN 0.400 nan 8.250 nan 0.000 0.442 476 L N 0.212 121.436 121.223 0.001 0.000 2.023 476 L HA 0.040 4.553 4.340 0.287 0.000 0.205 476 L C 1.771 178.619 176.870 -0.038 0.000 1.073 476 L CA 1.533 56.279 54.840 -0.157 0.000 0.745 476 L CB -0.479 41.407 42.059 -0.288 0.000 0.900 476 L HN 0.175 nan 8.230 nan 0.000 0.435 477 L N 0.077 121.387 121.223 0.146 0.000 2.353 477 L HA -0.128 4.385 4.340 0.287 0.000 0.220 477 L C 1.426 178.562 176.870 0.444 0.000 1.133 477 L CA 0.636 55.746 54.840 0.451 0.000 0.798 477 L CB -0.613 41.669 42.059 0.371 0.000 0.922 477 L HN 0.397 nan 8.230 nan 0.000 0.445 478 N N -0.917 117.925 118.700 0.237 0.000 2.230 478 N HA -0.017 4.895 4.740 0.287 0.000 0.202 478 N C 0.025 175.649 175.510 0.189 0.000 1.119 478 N CA 0.177 53.319 53.050 0.154 0.000 0.851 478 N CB 0.294 38.833 38.487 0.086 0.000 0.990 478 N HN 0.157 nan 8.380 nan 0.000 0.497 479 D N 0.927 121.493 120.400 0.277 0.000 2.393 479 D HA 0.045 4.858 4.640 0.287 0.000 0.232 479 D C 1.103 177.616 176.300 0.355 0.000 1.192 479 D CA -0.236 53.913 54.000 0.248 0.000 0.882 479 D CB 0.385 41.295 40.800 0.183 0.000 1.038 479 D HN 0.016 nan 8.370 nan 0.000 0.499 480 N N 4.252 123.093 118.700 0.236 0.000 2.094 480 N HA -0.206 4.707 4.740 0.287 0.000 0.191 480 N C 1.573 177.196 175.510 0.189 0.000 1.023 480 N CA 1.334 54.505 53.050 0.201 0.000 0.857 480 N CB 0.051 38.603 38.487 0.109 0.000 1.013 480 N HN 0.416 nan 8.380 nan 0.000 0.426 481 I N 0.031 120.697 120.570 0.159 0.000 2.226 481 I HA -0.207 4.136 4.170 0.287 0.000 0.245 481 I C 2.017 178.207 176.117 0.121 0.000 1.100 481 I CA 0.953 62.327 61.300 0.124 0.000 1.374 481 I CB -1.561 36.508 38.000 0.114 0.000 1.057 481 I HN 0.192 nan 8.210 nan 0.000 0.413 482 F N 2.421 122.378 119.950 0.012 0.000 2.069 482 F HA -0.257 4.440 4.527 0.283 0.000 0.298 482 F C 2.852 178.605 175.800 -0.079 0.000 1.113 482 F CA 1.908 59.861 58.000 -0.078 0.000 1.214 482 F CB -0.736 38.172 39.000 -0.155 0.000 0.978 482 F HN 0.151 nan 8.300 nan 0.000 0.474 483 H N -0.914 118.110 119.070 -0.076 0.000 2.421 483 H HA -0.137 4.593 4.556 0.290 0.000 0.298 483 H C 2.135 177.384 175.328 -0.132 0.000 1.087 483 H CA 1.803 57.784 56.048 -0.112 0.000 1.330 483 H CB -0.273 29.549 29.762 0.100 0.000 1.388 483 H HN 0.334 nan 8.280 nan 0.000 0.526 484 M N -0.327 119.281 119.600 0.012 0.000 2.288 484 M HA -0.070 4.583 4.480 0.287 0.000 0.266 484 M C 2.528 178.812 176.300 -0.027 0.000 1.072 484 M CA 0.786 56.078 55.300 -0.014 0.000 1.132 484 M CB 0.025 32.644 32.600 0.032 0.000 1.386 484 M HN -0.032 nan 8.290 nan 0.000 0.432 485 S N -0.593 115.061 115.700 -0.076 0.000 2.414 485 S HA 0.041 4.683 4.470 0.287 0.000 0.227 485 S C 1.821 176.307 174.600 -0.190 0.000 1.022 485 S CA 0.600 58.741 58.200 -0.098 0.000 0.958 485 S CB -0.195 62.914 63.200 -0.151 0.000 0.797 485 S HN 0.509 nan 8.310 nan 0.000 0.493 486 L N 0.893 121.957 121.223 -0.265 0.000 2.027 486 L HA 0.019 4.532 4.340 0.287 0.000 0.206 486 L C 2.378 179.292 176.870 0.075 0.000 1.074 486 L CA 1.209 55.974 54.840 -0.125 0.000 0.745 486 L CB -0.410 41.469 42.059 -0.299 0.000 0.898 486 L HN 0.402 nan 8.230 nan 0.000 0.433 487 L N -0.548 120.646 121.223 -0.048 0.000 1.994 487 L HA -0.218 4.294 4.340 0.287 0.000 0.208 487 L C 2.730 179.560 176.870 -0.067 0.000 1.071 487 L CA 1.525 56.229 54.840 -0.227 0.000 0.745 487 L CB -0.384 41.381 42.059 -0.491 0.000 0.892 487 L HN 0.291 nan 8.230 nan 0.000 0.431 488 A N -1.152 121.683 122.820 0.026 0.000 1.908 488 A HA -0.307 4.186 4.320 0.287 0.000 0.218 488 A C 2.435 180.190 177.584 0.285 0.000 1.181 488 A CA 1.900 54.049 52.037 0.188 0.000 0.627 488 A CB -1.462 17.730 19.000 0.320 0.000 0.818 488 A HN 0.661 nan 8.150 nan 0.000 0.445 489 C N -0.900 118.490 119.300 0.151 0.000 2.425 489 C HA 0.129 4.761 4.460 0.287 0.000 0.277 489 C C 3.179 178.003 174.990 -0.278 0.000 1.280 489 C CA 1.088 60.022 59.018 -0.140 0.000 1.744 489 C CB -1.308 26.012 27.740 -0.698 0.000 1.989 489 C HN 0.663 nan 8.230 nan 0.000 0.491 490 A N 0.030 122.833 122.820 -0.029 0.000 1.929 490 A HA 0.017 4.510 4.320 0.287 0.000 0.216 490 A C 2.074 179.685 177.584 0.045 0.000 1.176 490 A CA 1.405 53.521 52.037 0.131 0.000 0.628 490 A CB -0.579 18.567 19.000 0.243 0.000 0.816 490 A HN 0.636 nan 8.150 nan 0.000 0.444 491 L N -0.789 120.445 121.223 0.018 0.000 2.201 491 L HA -0.123 4.389 4.340 0.287 0.000 0.212 491 L C 2.492 179.466 176.870 0.172 0.000 1.105 491 L CA 1.354 56.211 54.840 0.028 0.000 0.775 491 L CB -0.305 41.750 42.059 -0.006 0.000 0.913 491 L HN 0.379 nan 8.230 nan 0.000 0.440 492 E N 0.162 120.478 120.200 0.193 0.000 2.107 492 E HA -0.128 4.395 4.350 0.287 0.000 0.191 492 E C 2.106 178.825 176.600 0.198 0.000 0.982 492 E CA 0.996 57.558 56.400 0.270 0.000 0.809 492 E CB -0.069 29.821 29.700 0.317 0.000 0.756 492 E HN 0.172 nan 8.360 nan 0.000 0.459 493 V N -0.302 119.665 119.914 0.087 0.000 2.244 493 V HA -0.229 4.063 4.120 0.287 0.000 0.244 493 V C 2.396 178.516 176.094 0.043 0.000 1.042 493 V CA 1.634 63.971 62.300 0.061 0.000 1.006 493 V CB -0.502 31.352 31.823 0.052 0.000 0.641 493 V HN 0.167 nan 8.190 nan 0.000 0.446 494 V N -0.729 119.225 119.914 0.067 0.000 2.332 494 V HA -0.368 3.925 4.120 0.287 0.000 0.248 494 V C 2.342 178.519 176.094 0.139 0.000 1.055 494 V CA 2.625 64.974 62.300 0.080 0.000 1.038 494 V CB -0.607 31.284 31.823 0.114 0.000 0.651 494 V HN 0.509 nan 8.190 nan 0.000 0.450 495 M N 0.141 119.859 119.600 0.197 0.000 2.080 495 M HA -0.158 4.494 4.480 0.287 0.000 0.260 495 M C 2.094 178.477 176.300 0.139 0.000 1.068 495 M CA 2.348 57.808 55.300 0.266 0.000 1.109 495 M CB -0.463 32.354 32.600 0.363 0.000 1.342 495 M HN 0.308 nan 8.290 nan 0.000 0.405 496 A N -1.046 121.793 122.820 0.033 0.000 1.929 496 A HA -0.142 4.351 4.320 0.287 0.000 0.216 496 A C 2.199 179.686 177.584 -0.162 0.000 1.176 496 A CA 1.990 53.930 52.037 -0.161 0.000 0.628 496 A CB -1.492 17.239 19.000 -0.448 0.000 0.816 496 A HN 0.665 nan 8.150 nan 0.000 0.444 497 T N -3.725 110.716 114.554 -0.188 0.000 2.867 497 T HA -0.146 4.377 4.350 0.287 0.000 0.268 497 T C 1.282 175.770 174.700 -0.353 0.000 1.057 497 T CA 1.455 63.359 62.100 -0.328 0.000 1.136 497 T CB -0.488 68.070 68.868 -0.515 0.000 0.874 497 T HN 0.422 nan 8.240 nan 0.000 0.466 498 Y N 1.068 121.383 120.300 0.025 0.000 2.524 498 Y HA 0.540 5.263 4.550 0.289 0.000 0.266 498 Y C 2.534 178.453 175.900 0.031 0.000 1.180 498 Y CA -0.967 57.154 58.100 0.035 0.000 1.244 498 Y CB -0.509 37.986 38.460 0.058 0.000 1.125 498 Y HN 0.245 nan 8.280 nan 0.000 0.524 499 S N 1.003 116.762 115.700 0.098 0.000 2.427 499 S HA -0.313 4.329 4.470 0.287 0.000 0.231 499 S C 2.318 176.940 174.600 0.037 0.000 1.045 499 S CA 2.187 60.412 58.200 0.040 0.000 1.154 499 S CB -0.047 63.129 63.200 -0.040 0.000 1.093 499 S HN 0.542 nan 8.310 nan 0.000 0.422 500 R N 0.299 120.815 120.500 0.026 0.000 2.117 500 R HA -0.087 4.425 4.340 0.287 0.000 0.243 500 R C 2.833 179.156 176.300 0.040 0.000 1.143 500 R CA 1.590 57.703 56.100 0.021 0.000 0.968 500 R CB -0.737 29.575 30.300 0.019 0.000 0.863 500 R HN 0.518 nan 8.270 nan 0.000 0.444 501 S N -0.350 115.400 115.700 0.084 0.000 2.383 501 S HA -0.115 4.528 4.470 0.287 0.000 0.227 501 S C 1.763 176.401 174.600 0.064 0.000 1.026 501 S CA 1.696 59.945 58.200 0.082 0.000 0.981 501 S CB -0.102 63.173 63.200 0.125 0.000 0.818 501 S HN 0.324 nan 8.310 nan 0.000 0.472 502 T N 1.307 115.914 114.554 0.088 0.000 2.857 502 T HA 0.012 4.534 4.350 0.287 0.000 0.266 502 T C 2.022 176.712 174.700 -0.015 0.000 1.048 502 T CA 1.359 63.501 62.100 0.070 0.000 1.139 502 T CB -0.455 68.484 68.868 0.117 0.000 0.874 502 T HN 0.394 nan 8.240 nan 0.000 0.455 503 S N 1.087 116.773 115.700 -0.024 0.000 2.419 503 S HA -0.034 4.609 4.470 0.287 0.000 0.235 503 S C 1.207 175.780 174.600 -0.044 0.000 1.019 503 S CA 0.758 58.925 58.200 -0.055 0.000 0.982 503 S CB -0.188 62.988 63.200 -0.041 0.000 0.789 503 S HN 0.492 nan 8.310 nan 0.000 0.490 504 Q N 1.725 121.513 119.800 -0.020 0.000 2.535 504 Q HA 0.076 4.588 4.340 0.287 0.000 0.228 504 Q C 0.306 176.290 176.000 -0.028 0.000 1.062 504 Q CA 0.054 55.847 55.803 -0.016 0.000 0.967 504 Q CB -0.074 28.664 28.738 -0.001 0.000 1.273 504 Q HN 0.633 nan 8.270 nan 0.000 0.554 505 N N -0.724 117.960 118.700 -0.027 0.000 2.698 505 N HA -0.257 4.656 4.740 0.287 0.000 0.258 505 N C -0.461 175.010 175.510 -0.063 0.000 0.978 505 N CA 0.931 53.961 53.050 -0.034 0.000 0.777 505 N CB -1.054 37.423 38.487 -0.018 0.000 0.907 505 N HN 0.542 nan 8.380 nan 0.000 0.543 506 L N -1.237 119.941 121.223 -0.075 0.000 2.745 506 L HA 0.337 4.849 4.340 0.287 0.000 0.150 506 L C -0.331 176.484 176.870 -0.092 0.000 1.396 506 L CA 1.163 55.937 54.840 -0.111 0.000 0.966 506 L CB -0.660 41.314 42.059 -0.141 0.000 1.900 506 L HN 0.449 nan 8.230 nan 0.000 0.512 507 D N -0.480 119.871 120.400 -0.081 0.000 10.554 507 D HA -0.085 4.728 4.640 0.287 0.000 0.344 507 D C 0.311 176.571 176.300 -0.066 0.000 2.889 507 D CA 1.306 55.267 54.000 -0.065 0.000 2.420 507 D CB -0.101 40.670 40.800 -0.048 0.000 1.047 507 D HN 0.905 nan 8.370 nan 0.000 0.914 508 S N -0.509 115.159 115.700 -0.054 0.000 3.766 508 S HA -0.120 4.522 4.470 0.287 0.000 0.630 508 S C 0.850 175.418 174.600 -0.054 0.000 2.290 508 S CA 0.436 58.606 58.200 -0.048 0.000 3.343 508 S CB -1.430 61.742 63.200 -0.047 0.000 0.282 508 S HN 1.491 nan 8.310 nan 0.000 1.183 509 G N 1.249 110.018 108.800 -0.051 0.000 3.530 509 G HA2 0.433 4.565 3.960 0.287 0.000 0.269 509 G HA3 0.433 4.565 3.960 0.287 0.000 0.269 509 G C 0.005 174.867 174.900 -0.065 0.000 1.314 509 G CA 1.042 46.111 45.100 -0.051 0.000 1.441 509 G HN 0.915 nan 8.290 nan 0.000 0.595 510 T N -1.076 113.424 114.554 -0.090 0.000 3.428 510 T HA 0.304 4.827 4.350 0.287 0.000 0.301 510 T C -1.623 172.969 174.700 -0.180 0.000 1.323 510 T CA -0.572 61.450 62.100 -0.130 0.000 1.647 510 T CB 0.385 69.170 68.868 -0.138 0.000 0.871 510 T HN 0.043 nan 8.240 nan 0.000 0.627 511 D N 3.312 123.617 120.400 -0.157 0.000 2.432 511 D HA 0.322 5.135 4.640 0.287 0.000 0.265 511 D C 0.713 176.901 176.300 -0.188 0.000 1.160 511 D CA -0.613 53.285 54.000 -0.169 0.000 0.911 511 D CB 0.612 41.353 40.800 -0.098 0.000 1.052 511 D HN 0.578 nan 8.370 nan 0.000 0.508 512 L N 1.283 122.286 121.223 -0.366 0.000 2.597 512 L HA 0.275 4.787 4.340 0.287 0.000 0.261 512 L C 1.186 177.975 176.870 -0.134 0.000 1.389 512 L CA -0.078 54.489 54.840 -0.456 0.000 1.203 512 L CB -0.726 40.482 42.059 -1.419 0.000 1.401 512 L HN 0.099 nan 8.230 nan 0.000 0.443 513 S N 1.508 117.210 115.700 0.003 0.000 2.233 513 S HA -0.141 4.502 4.470 0.287 0.000 0.334 513 S C 1.165 175.917 174.600 0.254 0.000 1.401 513 S CA 1.395 59.664 58.200 0.114 0.000 2.486 513 S CB -0.151 63.126 63.200 0.128 0.000 0.525 513 S HN 0.752 nan 8.310 nan 0.000 0.348 514 F N 2.736 122.784 119.950 0.162 0.000 2.298 514 F HA 0.401 5.066 4.527 0.231 0.000 0.282 514 F C -1.559 174.287 175.800 0.077 0.000 1.045 514 F CA -0.145 57.945 58.000 0.150 0.000 1.280 514 F CB -1.556 37.499 39.000 0.092 0.000 1.114 514 F HN 0.285 nan 8.300 nan 0.000 0.546 515 P HA -0.207 nan 4.420 nan 0.000 0.221 515 P C 1.041 178.053 177.300 -0.480 0.000 1.141 515 P CA 1.718 64.192 63.100 -1.043 0.000 0.794 515 P CB -0.498 30.915 31.700 -0.477 0.000 0.764 516 W N 0.515 121.608 121.300 -0.345 0.000 2.315 516 W HA -0.236 4.593 4.660 0.282 0.000 0.323 516 W C 2.021 178.457 176.519 -0.139 0.000 1.233 516 W CA 1.295 58.533 57.345 -0.178 0.000 1.267 516 W CB -1.134 28.273 29.460 -0.088 0.000 1.160 516 W HN -0.132 nan 8.180 nan 0.000 0.474 517 I N 0.607 121.173 120.570 -0.007 0.000 2.315 517 I HA -0.309 4.033 4.170 0.287 0.000 0.251 517 I C 2.228 178.206 176.117 -0.231 0.000 1.125 517 I CA 1.760 63.009 61.300 -0.085 0.000 1.392 517 I CB -0.681 37.444 38.000 0.209 0.000 1.065 517 I HN 0.081 nan 8.210 nan 0.000 0.424 518 L N -0.104 120.926 121.223 -0.323 0.000 2.056 518 L HA -0.196 4.316 4.340 0.287 0.000 0.207 518 L C 2.302 179.022 176.870 -0.250 0.000 1.078 518 L CA 1.812 56.493 54.840 -0.265 0.000 0.749 518 L CB -1.040 40.817 42.059 -0.337 0.000 0.901 518 L HN 0.368 nan 8.230 nan 0.000 0.433 519 N N 0.174 118.676 118.700 -0.329 0.000 2.149 519 N HA -0.174 4.739 4.740 0.287 0.000 0.188 519 N C 1.624 176.916 175.510 -0.362 0.000 1.019 519 N CA 1.309 54.171 53.050 -0.313 0.000 0.857 519 N CB -0.059 38.221 38.487 -0.345 0.000 0.997 519 N HN 0.036 nan 8.380 nan 0.000 0.426 520 V N -0.080 119.516 119.914 -0.529 0.000 2.453 520 V HA -0.077 4.215 4.120 0.287 0.000 0.247 520 V C 1.214 177.178 176.094 -0.217 0.000 1.048 520 V CA 1.020 63.034 62.300 -0.477 0.000 1.049 520 V CB -0.357 31.030 31.823 -0.727 0.000 0.672 520 V HN 0.298 nan 8.190 nan 0.000 0.457 521 L N 0.471 121.607 121.223 -0.146 0.000 2.685 521 L HA 0.338 4.850 4.340 0.287 0.000 0.233 521 L C 0.940 177.781 176.870 -0.047 0.000 1.173 521 L CA -0.074 54.732 54.840 -0.057 0.000 0.961 521 L CB -1.753 40.301 42.059 -0.008 0.000 1.217 521 L HN 0.442 nan 8.230 nan 0.000 0.478 522 N N 0.765 119.419 118.700 -0.076 0.000 2.708 522 N HA -0.267 4.646 4.740 0.287 0.000 0.251 522 N C -0.453 175.048 175.510 -0.016 0.000 1.017 522 N CA 0.518 53.539 53.050 -0.048 0.000 0.742 522 N CB -0.751 37.718 38.487 -0.030 0.000 0.943 522 N HN 0.313 nan 8.380 nan 0.000 0.539 523 L N 0.049 121.263 121.223 -0.015 0.000 2.329 523 L HA 0.536 5.048 4.340 0.287 0.000 0.279 523 L C -0.211 176.683 176.870 0.040 0.000 1.014 523 L CA -0.712 54.148 54.840 0.033 0.000 0.814 523 L CB 1.022 43.121 42.059 0.066 0.000 1.257 523 L HN -0.075 nan 8.230 nan 0.000 0.424 524 K N 3.648 124.097 120.400 0.081 0.000 2.270 524 K HA 0.340 4.833 4.320 0.287 0.000 0.276 524 K C 0.883 177.582 176.600 0.166 0.000 1.023 524 K CA 0.418 56.766 56.287 0.101 0.000 0.955 524 K CB 1.384 33.954 32.500 0.116 0.000 0.975 524 K HN 0.817 nan 8.250 nan 0.000 0.471 525 A N 2.860 125.772 122.820 0.154 0.000 1.908 525 A HA -0.211 4.281 4.320 0.287 0.000 0.218 525 A C 1.930 179.711 177.584 0.328 0.000 1.181 525 A CA 1.535 53.714 52.037 0.237 0.000 0.627 525 A CB -0.642 18.474 19.000 0.194 0.000 0.818 525 A HN 0.746 nan 8.150 nan 0.000 0.445 526 F N 0.944 120.962 119.950 0.113 0.000 2.171 526 F HA -0.165 4.544 4.527 0.303 0.000 0.300 526 F C 1.799 177.735 175.800 0.228 0.000 1.090 526 F CA 1.948 60.008 58.000 0.100 0.000 1.293 526 F CB -0.071 38.814 39.000 -0.193 0.000 1.013 526 F HN 0.231 nan 8.300 nan 0.000 0.486 527 D N -0.080 120.437 120.400 0.195 0.000 2.084 527 D HA -0.205 4.607 4.640 0.287 0.000 0.196 527 D C 2.124 178.422 176.300 -0.003 0.000 0.985 527 D CA 1.421 55.462 54.000 0.069 0.000 0.826 527 D CB -0.812 40.069 40.800 0.136 0.000 0.978 527 D HN 0.356 nan 8.370 nan 0.000 0.456 528 F N 1.395 121.343 119.950 -0.004 0.000 2.091 528 F HA -0.342 4.294 4.527 0.183 0.000 0.299 528 F C 2.422 178.180 175.800 -0.071 0.000 1.103 528 F CA 1.634 59.632 58.000 -0.002 0.000 1.228 528 F CB -0.658 38.412 39.000 0.117 0.000 0.984 528 F HN 0.033 nan 8.300 nan 0.000 0.477 529 Y N 1.378 121.726 120.300 0.080 0.000 2.241 529 Y HA -0.242 4.456 4.550 0.247 0.000 0.286 529 Y C 2.012 177.779 175.900 -0.221 0.000 1.166 529 Y CA 1.963 60.026 58.100 -0.062 0.000 1.203 529 Y CB -1.053 37.396 38.460 -0.019 0.000 0.977 529 Y HN 0.074 nan 8.280 nan 0.000 0.529 530 K N -0.205 119.490 120.400 -1.175 0.000 2.360 530 K HA -0.078 4.414 4.320 0.287 0.000 0.201 530 K C 1.798 178.070 176.600 -0.547 0.000 1.046 530 K CA 1.143 56.792 56.287 -1.063 0.000 0.945 530 K CB -0.145 31.953 32.500 -0.670 0.000 0.750 530 K HN 0.372 nan 8.250 nan 0.000 0.464 531 V N 0.892 120.524 119.914 -0.469 0.000 3.644 531 V HA 0.013 4.306 4.120 0.287 0.000 0.267 531 V C 1.560 177.498 176.094 -0.261 0.000 1.277 531 V CA 0.285 62.404 62.300 -0.302 0.000 1.096 531 V CB -0.019 31.612 31.823 -0.320 0.000 0.828 531 V HN 0.183 nan 8.190 nan 0.000 0.446 532 I N 0.103 120.454 120.570 -0.365 0.000 2.142 532 I HA -0.239 4.104 4.170 0.287 0.000 0.240 532 I C 2.420 178.479 176.117 -0.097 0.000 1.078 532 I CA 2.106 63.248 61.300 -0.263 0.000 1.343 532 I CB -0.289 37.563 38.000 -0.246 0.000 1.046 532 I HN 0.355 nan 8.210 nan 0.000 0.405 533 E N 0.769 120.919 120.200 -0.084 0.000 2.051 533 E HA -0.193 4.329 4.350 0.287 0.000 0.192 533 E C 2.303 178.896 176.600 -0.012 0.000 0.991 533 E CA 1.624 58.005 56.400 -0.031 0.000 0.799 533 E CB 0.126 29.815 29.700 -0.018 0.000 0.748 533 E HN 0.357 nan 8.360 nan 0.000 0.449 534 S N 0.249 115.932 115.700 -0.028 0.000 2.368 534 S HA -0.152 4.490 4.470 0.287 0.000 0.225 534 S C 1.537 176.141 174.600 0.005 0.000 1.030 534 S CA 1.015 59.202 58.200 -0.021 0.000 0.999 534 S CB -0.426 62.755 63.200 -0.032 0.000 0.844 534 S HN 0.349 nan 8.310 nan 0.000 0.459 535 F N 2.228 122.101 119.950 -0.128 0.000 2.126 535 F HA -0.080 4.626 4.527 0.298 0.000 0.299 535 F C 1.852 177.596 175.800 -0.095 0.000 1.096 535 F CA 1.051 58.977 58.000 -0.123 0.000 1.255 535 F CB -0.417 38.482 39.000 -0.168 0.000 0.997 535 F HN 0.119 nan 8.300 nan 0.000 0.479 536 I N 0.192 120.906 120.570 0.241 0.000 2.179 536 I HA -0.314 4.028 4.170 0.287 0.000 0.242 536 I C 2.210 178.348 176.117 0.035 0.000 1.088 536 I CA 1.499 62.884 61.300 0.142 0.000 1.357 536 I CB -0.498 37.543 38.000 0.067 0.000 1.051 536 I HN 0.051 nan 8.210 nan 0.000 0.409 537 K N 0.688 121.089 120.400 0.002 0.000 2.362 537 K HA -0.025 4.467 4.320 0.287 0.000 0.200 537 K C 1.910 178.473 176.600 -0.063 0.000 1.046 537 K CA 1.070 57.341 56.287 -0.026 0.000 0.952 537 K CB -0.034 32.450 32.500 -0.026 0.000 0.753 537 K HN 0.322 nan 8.250 nan 0.000 0.466 538 A N 1.024 123.778 122.820 -0.110 0.000 2.095 538 A HA -0.022 4.471 4.320 0.287 0.000 0.212 538 A C 0.707 178.174 177.584 -0.197 0.000 1.162 538 A CA 0.326 52.259 52.037 -0.174 0.000 0.753 538 A CB 0.271 19.120 19.000 -0.252 0.000 0.840 538 A HN 0.095 nan 8.150 nan 0.000 0.468 539 E N 0.165 120.254 120.200 -0.185 0.000 2.173 539 E HA 0.465 4.988 4.350 0.287 0.000 0.249 539 E C 0.799 177.367 176.600 -0.053 0.000 0.923 539 E CA -0.051 56.262 56.400 -0.145 0.000 0.754 539 E CB 0.251 29.846 29.700 -0.175 0.000 1.177 539 E HN 0.129 nan 8.360 nan 0.000 0.430 540 G N 3.637 112.407 108.800 -0.049 0.000 2.882 540 G HA2 -0.131 4.002 3.960 0.287 0.000 0.206 540 G HA3 -0.131 4.002 3.960 0.287 0.000 0.206 540 G C 0.606 175.498 174.900 -0.012 0.000 1.155 540 G CA -0.089 44.996 45.100 -0.025 0.000 0.800 540 G HN 0.412 nan 8.290 nan 0.000 0.524 541 N N 0.117 118.811 118.700 -0.010 0.000 2.204 541 N HA 0.172 5.084 4.740 0.287 0.000 0.219 541 N C 0.215 175.732 175.510 0.012 0.000 1.151 541 N CA -0.154 52.896 53.050 -0.001 0.000 0.867 541 N CB 0.787 39.271 38.487 -0.005 0.000 1.043 541 N HN 0.237 nan 8.380 nan 0.000 0.516 542 L N 1.802 123.040 121.223 0.026 0.000 2.453 542 L HA 0.063 4.576 4.340 0.287 0.000 0.272 542 L C 1.230 178.114 176.870 0.023 0.000 1.182 542 L CA -0.066 54.800 54.840 0.043 0.000 0.858 542 L CB 0.396 42.499 42.059 0.074 0.000 1.120 542 L HN 0.119 nan 8.230 nan 0.000 0.474 543 T N -0.165 114.397 114.554 0.014 0.000 2.900 543 T HA 0.053 4.575 4.350 0.287 0.000 0.307 543 T C 1.130 175.836 174.700 0.011 0.000 1.065 543 T CA -0.462 61.641 62.100 0.005 0.000 1.105 543 T CB 0.922 69.784 68.868 -0.010 0.000 0.979 543 T HN 0.671 nan 8.240 nan 0.000 0.544 544 R N 0.616 121.122 120.500 0.009 0.000 2.127 544 R HA -0.140 4.372 4.340 0.287 0.000 0.238 544 R C 1.968 178.277 176.300 0.016 0.000 1.134 544 R CA 1.861 57.969 56.100 0.013 0.000 0.975 544 R CB -0.269 30.038 30.300 0.011 0.000 0.865 544 R HN 0.848 nan 8.270 nan 0.000 0.447 545 E N -0.386 119.821 120.200 0.011 0.000 2.150 545 E HA -0.156 4.367 4.350 0.287 0.000 0.193 545 E C 1.749 178.365 176.600 0.028 0.000 0.985 545 E CA 1.058 57.465 56.400 0.012 0.000 0.814 545 E CB -0.023 29.673 29.700 -0.006 0.000 0.752 545 E HN 0.224 nan 8.360 nan 0.000 0.466 546 M N -0.145 119.470 119.600 0.024 0.000 2.287 546 M HA 0.088 4.740 4.480 0.287 0.000 0.266 546 M C 2.126 178.456 176.300 0.051 0.000 1.079 546 M CA 0.970 56.299 55.300 0.048 0.000 1.146 546 M CB -0.389 32.231 32.600 0.033 0.000 1.374 546 M HN 0.133 nan 8.290 nan 0.000 0.435 547 I N -0.228 120.359 120.570 0.029 0.000 2.208 547 I HA -0.321 4.022 4.170 0.287 0.000 0.245 547 I C 2.341 178.450 176.117 -0.013 0.000 1.097 547 I CA 1.048 62.354 61.300 0.009 0.000 1.363 547 I CB -0.423 37.585 38.000 0.013 0.000 1.051 547 I HN 0.184 nan 8.210 nan 0.000 0.413 548 K N 0.030 120.436 120.400 0.010 0.000 2.026 548 K HA -0.237 4.255 4.320 0.287 0.000 0.208 548 K C 2.098 178.694 176.600 -0.007 0.000 1.048 548 K CA 1.588 57.877 56.287 0.004 0.000 0.929 548 K CB -0.817 31.703 32.500 0.033 0.000 0.713 548 K HN 0.373 nan 8.250 nan 0.000 0.439 549 H N 0.950 119.985 119.070 -0.059 0.000 2.353 549 H HA 0.005 4.747 4.556 0.310 0.000 0.300 549 H C 1.953 177.198 175.328 -0.138 0.000 1.090 549 H CA 1.667 57.671 56.048 -0.073 0.000 1.327 549 H CB -0.253 29.480 29.762 -0.049 0.000 1.383 549 H HN 0.032 nan 8.280 nan 0.000 0.508 550 L N 0.023 121.081 121.223 -0.275 0.000 2.083 550 L HA -0.130 4.382 4.340 0.287 0.000 0.209 550 L C 2.438 179.097 176.870 -0.352 0.000 1.083 550 L CA 1.620 56.245 54.840 -0.360 0.000 0.752 550 L CB -0.372 41.557 42.059 -0.216 0.000 0.899 550 L HN 0.443 nan 8.230 nan 0.000 0.433 551 E N -0.371 119.654 120.200 -0.292 0.000 2.072 551 E HA -0.242 4.280 4.350 0.287 0.000 0.191 551 E C 2.225 178.447 176.600 -0.629 0.000 0.985 551 E CA 0.753 56.909 56.400 -0.406 0.000 0.801 551 E CB -0.015 29.513 29.700 -0.286 0.000 0.750 551 E HN 0.173 nan 8.360 nan 0.000 0.452 552 R N 0.930 121.200 120.500 -0.384 0.000 2.092 552 R HA -0.061 4.452 4.340 0.287 0.000 0.231 552 R C 2.135 178.290 176.300 -0.242 0.000 1.119 552 R CA 1.144 57.106 56.100 -0.230 0.000 0.970 552 R CB -0.984 29.291 30.300 -0.041 0.000 0.864 552 R HN 0.194 nan 8.270 nan 0.000 0.440 553 C N 0.312 119.335 119.300 -0.462 0.000 2.413 553 C HA -0.095 4.538 4.460 0.287 0.000 0.276 553 C C 2.486 177.292 174.990 -0.307 0.000 1.236 553 C CA 1.221 59.833 59.018 -0.677 0.000 1.735 553 C CB -0.822 26.160 27.740 -1.264 0.000 2.031 553 C HN 0.616 nan 8.230 nan 0.000 0.474 554 E N -0.488 119.575 120.200 -0.228 0.000 2.153 554 E HA -0.215 4.308 4.350 0.287 0.000 0.194 554 E C 1.866 178.509 176.600 0.070 0.000 0.988 554 E CA 1.121 57.505 56.400 -0.028 0.000 0.811 554 E CB -0.101 29.569 29.700 -0.049 0.000 0.746 554 E HN 0.707 nan 8.360 nan 0.000 0.466 555 H N 0.450 119.502 119.070 -0.030 0.000 2.357 555 H HA -0.013 4.702 4.556 0.264 0.000 0.301 555 H C 2.175 177.506 175.328 0.006 0.000 1.082 555 H CA 1.212 57.242 56.048 -0.029 0.000 1.342 555 H CB -0.207 29.539 29.762 -0.027 0.000 1.389 555 H HN 0.159 nan 8.280 nan 0.000 0.511 556 R N 0.108 120.718 120.500 0.182 0.000 2.105 556 R HA -0.086 4.427 4.340 0.287 0.000 0.239 556 R C 2.467 178.891 176.300 0.206 0.000 1.135 556 R CA 1.324 57.544 56.100 0.200 0.000 0.967 556 R CB -0.301 30.159 30.300 0.265 0.000 0.861 556 R HN 0.278 nan 8.270 nan 0.000 0.442 557 I N 0.373 121.081 120.570 0.229 0.000 2.142 557 I HA -0.306 4.037 4.170 0.287 0.000 0.240 557 I C 2.370 178.627 176.117 0.234 0.000 1.078 557 I CA 1.315 62.768 61.300 0.256 0.000 1.343 557 I CB -0.170 38.000 38.000 0.284 0.000 1.046 557 I HN 0.123 nan 8.210 nan 0.000 0.405 558 M N 0.562 120.241 119.600 0.132 0.000 2.202 558 M HA -0.238 4.414 4.480 0.287 0.000 0.262 558 M C 2.149 178.573 176.300 0.206 0.000 1.063 558 M CA 1.803 57.133 55.300 0.052 0.000 1.097 558 M CB -0.446 32.078 32.600 -0.126 0.000 1.382 558 M HN 0.318 nan 8.290 nan 0.000 0.413 559 E N -1.963 118.277 120.200 0.067 0.000 2.318 559 E HA -0.056 4.466 4.350 0.287 0.000 0.193 559 E C 1.433 177.830 176.600 -0.339 0.000 0.998 559 E CA 1.366 57.667 56.400 -0.165 0.000 0.859 559 E CB 0.081 29.666 29.700 -0.192 0.000 0.812 559 E HN 0.509 nan 8.360 nan 0.000 0.492 560 S N -0.489 115.232 115.700 0.035 0.000 3.324 560 S HA 0.055 4.697 4.470 0.287 0.000 0.229 560 S C 1.752 176.541 174.600 0.314 0.000 1.043 560 S CA -0.009 58.274 58.200 0.138 0.000 1.107 560 S CB -0.874 62.322 63.200 -0.006 0.000 1.057 560 S HN 0.163 nan 8.310 nan 0.000 0.418 561 L N 2.292 123.658 121.223 0.239 0.000 2.081 561 L HA -0.030 4.482 4.340 0.287 0.000 0.212 561 L C 3.014 179.997 176.870 0.188 0.000 1.080 561 L CA 1.873 56.835 54.840 0.203 0.000 0.754 561 L CB -0.758 41.414 42.059 0.188 0.000 0.893 561 L HN 0.635 nan 8.230 nan 0.000 0.433 562 A N -1.425 121.500 122.820 0.175 0.000 2.167 562 A HA -0.127 4.366 4.320 0.287 0.000 0.214 562 A C 1.362 178.746 177.584 -0.333 0.000 1.151 562 A CA 0.555 52.548 52.037 -0.073 0.000 0.735 562 A CB -0.613 18.341 19.000 -0.077 0.000 0.802 562 A HN 0.590 nan 8.150 nan 0.000 0.467 563 W N -0.306 121.056 121.300 0.105 0.000 3.239 563 W HA 0.440 5.276 4.660 0.294 0.000 0.348 563 W C 0.033 176.795 176.519 0.406 0.000 1.183 563 W CA -0.613 56.849 57.345 0.195 0.000 1.819 563 W CB -0.402 29.196 29.460 0.230 0.000 1.091 563 W HN -0.018 nan 8.180 nan 0.000 0.629 564 L N 0.601 122.076 121.223 0.419 0.000 2.452 564 L HA 0.056 4.568 4.340 0.287 0.000 0.267 564 L C 1.858 178.945 176.870 0.362 0.000 1.188 564 L CA -0.027 55.010 54.840 0.328 0.000 0.821 564 L CB 0.642 42.824 42.059 0.204 0.000 1.102 564 L HN -0.157 nan 8.230 nan 0.000 0.470 565 S N 0.489 116.310 115.700 0.201 0.000 2.420 565 S HA -0.170 4.473 4.470 0.287 0.000 0.237 565 S C 1.129 175.806 174.600 0.128 0.000 1.023 565 S CA 1.584 59.834 58.200 0.084 0.000 0.991 565 S CB -0.356 62.846 63.200 0.003 0.000 0.792 565 S HN 0.878 nan 8.310 nan 0.000 0.488 566 D N 0.367 120.845 120.400 0.131 0.000 2.319 566 D HA 0.099 4.912 4.640 0.287 0.000 0.230 566 D C 0.233 176.597 176.300 0.106 0.000 1.094 566 D CA 0.008 54.067 54.000 0.097 0.000 0.856 566 D CB -0.242 40.599 40.800 0.068 0.000 0.915 566 D HN 0.103 nan 8.370 nan 0.000 0.517 567 S N 1.342 117.141 115.700 0.165 0.000 2.452 567 S HA 0.269 4.911 4.470 0.287 0.000 0.284 567 S C -1.497 173.059 174.600 -0.074 0.000 1.171 567 S CA -1.438 56.785 58.200 0.039 0.000 1.064 567 S CB 1.352 64.521 63.200 -0.051 0.000 0.967 567 S HN -0.105 nan 8.310 nan 0.000 0.484 568 P HA -0.120 nan 4.420 nan 0.000 0.226 568 P C 1.649 178.604 177.300 -0.574 0.000 1.146 568 P CA 0.441 63.398 63.100 -0.239 0.000 0.773 568 P CB 0.017 31.641 31.700 -0.127 0.000 0.772 569 L N -1.237 119.387 121.223 -0.998 0.000 2.043 569 L HA -0.193 4.320 4.340 0.287 0.000 0.212 569 L C 2.199 178.525 176.870 -0.906 0.000 1.075 569 L CA 1.994 55.977 54.840 -1.429 0.000 0.752 569 L CB -0.758 40.270 42.059 -1.719 0.000 0.891 569 L HN -0.101 nan 8.230 nan 0.000 0.432 570 F N 0.346 120.079 119.950 -0.362 0.000 2.216 570 F HA -0.214 4.497 4.527 0.306 0.000 0.300 570 F C 2.374 178.083 175.800 -0.153 0.000 1.085 570 F CA 1.205 59.102 58.000 -0.171 0.000 1.326 570 F CB -0.583 38.399 39.000 -0.031 0.000 1.027 570 F HN 0.185 nan 8.300 nan 0.000 0.497 571 D N -0.219 120.153 120.400 -0.046 0.000 2.149 571 D HA -0.092 4.720 4.640 0.287 0.000 0.201 571 D C 2.333 178.567 176.300 -0.110 0.000 0.972 571 D CA 0.747 54.720 54.000 -0.045 0.000 0.835 571 D CB -0.256 40.518 40.800 -0.044 0.000 0.966 571 D HN 0.124 nan 8.370 nan 0.000 0.476 572 L N 0.858 121.944 121.223 -0.229 0.000 2.027 572 L HA -0.074 4.438 4.340 0.287 0.000 0.206 572 L C 2.316 179.073 176.870 -0.189 0.000 1.074 572 L CA 1.069 55.778 54.840 -0.219 0.000 0.745 572 L CB -0.558 41.296 42.059 -0.340 0.000 0.898 572 L HN 0.024 nan 8.230 nan 0.000 0.433 573 I N -0.865 119.548 120.570 -0.262 0.000 2.099 573 I HA -0.327 4.016 4.170 0.287 0.000 0.239 573 I C 2.374 178.386 176.117 -0.175 0.000 1.066 573 I CA 1.164 62.297 61.300 -0.279 0.000 1.324 573 I CB -0.430 37.273 38.000 -0.495 0.000 1.037 573 I HN 0.167 nan 8.210 nan 0.000 0.401 574 K N 0.470 120.822 120.400 -0.081 0.000 2.152 574 K HA -0.263 4.229 4.320 0.287 0.000 0.206 574 K C 1.977 178.575 176.600 -0.003 0.000 1.048 574 K CA 1.406 57.703 56.287 0.015 0.000 0.933 574 K CB -0.454 32.094 32.500 0.079 0.000 0.721 574 K HN 0.493 nan 8.250 nan 0.000 0.447 575 Q N 0.505 120.287 119.800 -0.030 0.000 2.079 575 Q HA -0.104 4.409 4.340 0.287 0.000 0.200 575 Q C 1.933 177.918 176.000 -0.024 0.000 0.974 575 Q CA 1.702 57.492 55.803 -0.022 0.000 0.840 575 Q CB 0.176 28.894 28.738 -0.032 0.000 0.898 575 Q HN 0.221 nan 8.270 nan 0.000 0.430 576 S N 0.822 116.495 115.700 -0.046 0.000 2.355 576 S HA -0.092 4.551 4.470 0.287 0.000 0.222 576 S C 1.731 176.313 174.600 -0.030 0.000 1.031 576 S CA 0.927 59.101 58.200 -0.043 0.000 0.993 576 S CB -0.151 63.007 63.200 -0.069 0.000 0.859 576 S HN 0.261 nan 8.310 nan 0.000 0.453 577 K N 1.153 121.535 120.400 -0.030 0.000 2.211 577 K HA -0.023 4.469 4.320 0.287 0.000 0.204 577 K C 1.951 178.561 176.600 0.016 0.000 1.047 577 K CA 1.176 57.466 56.287 0.006 0.000 0.935 577 K CB -0.866 31.665 32.500 0.051 0.000 0.728 577 K HN 0.393 nan 8.250 nan 0.000 0.452 578 T N 1.487 116.048 114.554 0.011 0.000 3.266 578 T HA -0.020 4.502 4.350 0.287 0.000 0.215 578 T C 0.257 174.961 174.700 0.006 0.000 0.957 578 T CA 0.354 62.462 62.100 0.013 0.000 1.730 578 T CB -0.089 68.788 68.868 0.015 0.000 1.427 578 T HN 0.205 nan 8.240 nan 0.000 0.445 579 R N 3.338 123.840 120.500 0.002 0.000 2.220 579 R HA 0.358 4.871 4.340 0.287 0.000 0.340 579 R C 0.048 176.347 176.300 -0.002 0.000 1.076 579 R CA -0.410 55.691 56.100 0.001 0.000 0.920 579 R CB -0.706 29.595 30.300 0.002 0.000 1.062 579 R HN 0.556 nan 8.270 nan 0.000 0.469 580 E N 2.106 122.305 120.200 -0.001 0.000 2.492 580 E HA 0.235 4.758 4.350 0.287 0.000 0.266 580 E C 0.424 177.025 176.600 0.001 0.000 1.187 580 E CA 0.000 56.399 56.400 -0.002 0.000 1.036 580 E CB 0.078 29.778 29.700 0.000 0.000 0.994 580 E HN 0.840 nan 8.360 nan 0.000 0.468 644 S N 0.575 116.296 115.700 0.035 0.000 3.368 644 S HA -0.120 4.523 4.470 0.287 0.000 0.470 644 S C 0.460 175.108 174.600 0.080 0.000 0.774 644 S CA 1.026 59.261 58.200 0.058 0.000 1.368 644 S CB -1.064 62.164 63.200 0.047 0.000 0.978 644 S HN 0.656 nan 8.310 nan 0.000 0.717 645 T N 3.083 117.684 114.554 0.079 0.000 2.942 645 T HA -0.069 4.454 4.350 0.287 0.000 0.265 645 T C 2.142 176.923 174.700 0.136 0.000 1.062 645 T CA 1.408 63.561 62.100 0.087 0.000 1.139 645 T CB -0.313 68.589 68.868 0.057 0.000 0.883 645 T HN 1.060 nan 8.240 nan 0.000 0.468 646 S N 1.633 117.426 115.700 0.155 0.000 2.399 646 S HA -0.056 4.586 4.470 0.287 0.000 0.231 646 S C 1.975 176.824 174.600 0.416 0.000 1.022 646 S CA 0.711 59.054 58.200 0.237 0.000 0.983 646 S CB -0.549 62.777 63.200 0.209 0.000 0.803 646 S HN 0.318 nan 8.310 nan 0.000 0.480 647 L N 1.913 123.337 121.223 0.335 0.000 2.068 647 L HA 0.163 4.676 4.340 0.287 0.000 0.204 647 L C 2.412 179.498 176.870 0.360 0.000 1.076 647 L CA 1.750 56.792 54.840 0.337 0.000 0.753 647 L CB -1.053 41.092 42.059 0.144 0.000 0.910 647 L HN 0.268 nan 8.230 nan 0.000 0.439 648 S N -0.041 115.800 115.700 0.236 0.000 2.370 648 S HA -0.194 4.448 4.470 0.287 0.000 0.226 648 S C 1.831 176.568 174.600 0.230 0.000 1.033 648 S CA 1.759 60.079 58.200 0.200 0.000 1.011 648 S CB -0.659 62.620 63.200 0.132 0.000 0.852 648 S HN 0.479 nan 8.310 nan 0.000 0.457 649 L N 0.814 122.182 121.223 0.242 0.000 2.109 649 L HA 0.089 4.601 4.340 0.287 0.000 0.207 649 L C 1.919 178.936 176.870 0.246 0.000 1.086 649 L CA 1.450 56.429 54.840 0.232 0.000 0.760 649 L CB -0.709 41.490 42.059 0.234 0.000 0.910 649 L HN 0.253 nan 8.230 nan 0.000 0.437 650 F N -0.540 119.488 119.950 0.130 0.000 2.069 650 F HA -0.305 4.291 4.527 0.115 0.000 0.298 650 F C 2.179 177.865 175.800 -0.190 0.000 1.113 650 F CA 1.983 59.885 58.000 -0.163 0.000 1.214 650 F CB -0.711 38.216 39.000 -0.120 0.000 0.978 650 F HN 0.122 nan 8.300 nan 0.000 0.474 651 Y N 0.600 120.842 120.300 -0.097 0.000 2.224 651 Y HA -0.235 4.505 4.550 0.315 0.000 0.289 651 Y C 2.627 178.291 175.900 -0.394 0.000 1.146 651 Y CA 2.102 59.974 58.100 -0.379 0.000 1.182 651 Y CB -0.566 37.730 38.460 -0.273 0.000 0.983 651 Y HN 0.089 nan 8.280 nan 0.000 0.524 652 K N 0.545 120.977 120.400 0.054 0.000 2.032 652 K HA -0.228 4.264 4.320 0.287 0.000 0.209 652 K C 1.867 178.498 176.600 0.050 0.000 1.048 652 K CA 1.813 58.180 56.287 0.133 0.000 0.927 652 K CB -0.085 32.499 32.500 0.139 0.000 0.712 652 K HN 0.207 nan 8.250 nan 0.000 0.441 653 K N -0.071 120.291 120.400 -0.065 0.000 2.217 653 K HA -0.043 4.450 4.320 0.287 0.000 0.202 653 K C 1.905 178.395 176.600 -0.184 0.000 1.051 653 K CA 0.794 57.024 56.287 -0.096 0.000 0.952 653 K CB 0.225 32.658 32.500 -0.112 0.000 0.736 653 K HN -0.014 nan 8.250 nan 0.000 0.453 654 V N 0.477 120.169 119.914 -0.371 0.000 2.283 654 V HA -0.240 4.053 4.120 0.287 0.000 0.243 654 V C 1.871 177.932 176.094 -0.056 0.000 1.039 654 V CA 1.570 63.655 62.300 -0.358 0.000 1.016 654 V CB -0.538 30.916 31.823 -0.616 0.000 0.650 654 V HN 0.184 nan 8.190 nan 0.000 0.449 655 Y N 0.978 121.311 120.300 0.055 0.000 2.128 655 Y HA -0.244 4.489 4.550 0.305 0.000 0.284 655 Y C 2.710 178.681 175.900 0.117 0.000 1.154 655 Y CA 1.937 60.179 58.100 0.236 0.000 1.149 655 Y CB -0.966 37.687 38.460 0.322 0.000 0.976 655 Y HN 0.219 nan 8.280 nan 0.000 0.505 656 R N 0.893 121.514 120.500 0.201 0.000 2.083 656 R HA -0.147 4.365 4.340 0.287 0.000 0.237 656 R C 2.170 178.498 176.300 0.047 0.000 1.137 656 R CA 1.619 57.769 56.100 0.083 0.000 0.951 656 R CB -1.236 29.102 30.300 0.064 0.000 0.851 656 R HN 0.460 nan 8.270 nan 0.000 0.434 657 L N -0.166 121.055 121.223 -0.004 0.000 2.017 657 L HA -0.071 4.442 4.340 0.287 0.000 0.208 657 L C 2.129 179.013 176.870 0.022 0.000 1.073 657 L CA 1.983 56.774 54.840 -0.081 0.000 0.745 657 L CB -0.989 40.959 42.059 -0.185 0.000 0.894 657 L HN 0.435 nan 8.230 nan 0.000 0.432 658 A N -0.406 122.472 122.820 0.096 0.000 1.859 658 A HA -0.356 4.137 4.320 0.287 0.000 0.217 658 A C 2.157 179.925 177.584 0.307 0.000 1.198 658 A CA 2.178 54.351 52.037 0.226 0.000 0.629 658 A CB -1.377 17.655 19.000 0.054 0.000 0.830 658 A HN 0.617 nan 8.150 nan 0.000 0.446 659 Y N 0.539 120.791 120.300 -0.080 0.000 2.097 659 Y HA -0.220 4.500 4.550 0.283 0.000 0.282 659 Y C 2.088 177.917 175.900 -0.118 0.000 1.152 659 Y CA 1.890 59.749 58.100 -0.402 0.000 1.136 659 Y CB -0.503 37.364 38.460 -0.988 0.000 0.975 659 Y HN 0.237 nan 8.280 nan 0.000 0.498 660 L N -0.149 120.991 121.223 -0.138 0.000 1.997 660 L HA -0.346 4.166 4.340 0.287 0.000 0.216 660 L C 2.653 179.459 176.870 -0.106 0.000 1.074 660 L CA 2.138 56.891 54.840 -0.144 0.000 0.763 660 L CB -0.616 41.428 42.059 -0.025 0.000 0.890 660 L HN 0.234 nan 8.230 nan 0.000 0.434 661 R N -0.447 120.079 120.500 0.043 0.000 2.073 661 R HA -0.169 4.344 4.340 0.287 0.000 0.234 661 R C 2.297 178.651 176.300 0.090 0.000 1.134 661 R CA 1.171 57.365 56.100 0.157 0.000 0.952 661 R CB -0.544 29.978 30.300 0.370 0.000 0.850 661 R HN 0.324 nan 8.270 nan 0.000 0.433 662 L N 1.799 123.092 121.223 0.116 0.000 1.990 662 L HA -0.280 4.233 4.340 0.287 0.000 0.213 662 L C 2.220 179.032 176.870 -0.097 0.000 1.072 662 L CA 1.936 56.826 54.840 0.084 0.000 0.755 662 L CB -0.744 41.484 42.059 0.282 0.000 0.889 662 L HN 0.402 nan 8.230 nan 0.000 0.432 663 N N -0.855 117.636 118.700 -0.348 0.000 2.149 663 N HA -0.198 4.715 4.740 0.287 0.000 0.188 663 N C 1.500 176.910 175.510 -0.167 0.000 1.019 663 N CA 2.148 54.977 53.050 -0.369 0.000 0.857 663 N CB 0.026 38.108 38.487 -0.674 0.000 0.997 663 N HN 0.394 nan 8.380 nan 0.000 0.426 664 T N 1.730 116.213 114.554 -0.119 0.000 2.777 664 T HA -0.007 4.516 4.350 0.287 0.000 0.266 664 T C 2.028 176.704 174.700 -0.041 0.000 1.040 664 T CA 0.705 62.767 62.100 -0.063 0.000 1.141 664 T CB -0.102 68.742 68.868 -0.040 0.000 0.868 664 T HN 0.198 nan 8.240 nan 0.000 0.444 665 L N 0.352 121.560 121.223 -0.024 0.000 2.141 665 L HA -0.083 4.430 4.340 0.287 0.000 0.209 665 L C 2.696 179.552 176.870 -0.023 0.000 1.094 665 L CA 0.748 55.580 54.840 -0.013 0.000 0.763 665 L CB -0.563 41.500 42.059 0.007 0.000 0.908 665 L HN 0.413 nan 8.230 nan 0.000 0.437 666 C N -0.491 118.792 119.300 -0.029 0.000 2.486 666 C HA -0.055 4.577 4.460 0.287 0.000 0.279 666 C C 2.607 177.591 174.990 -0.010 0.000 1.302 666 C CA 0.075 59.084 59.018 -0.015 0.000 1.720 666 C CB -0.499 27.237 27.740 -0.007 0.000 2.030 666 C HN 0.479 nan 8.230 nan 0.000 0.490 667 E N 0.772 120.958 120.200 -0.023 0.000 2.204 667 E HA -0.192 4.330 4.350 0.287 0.000 0.195 667 E C 2.121 178.712 176.600 -0.014 0.000 0.990 667 E CA 0.955 57.345 56.400 -0.018 0.000 0.821 667 E CB -0.368 29.316 29.700 -0.026 0.000 0.750 667 E HN 0.663 nan 8.360 nan 0.000 0.477 668 R N -0.051 120.439 120.500 -0.017 0.000 2.075 668 R HA -0.011 4.501 4.340 0.287 0.000 0.220 668 R C 1.756 178.049 176.300 -0.011 0.000 1.118 668 R CA 0.560 56.650 56.100 -0.016 0.000 0.986 668 R CB 0.116 30.404 30.300 -0.021 0.000 0.884 668 R HN 0.031 nan 8.270 nan 0.000 0.439 669 L N 0.226 121.442 121.223 -0.011 0.000 2.513 669 L HA 0.202 4.714 4.340 0.287 0.000 0.222 669 L C 0.704 177.585 176.870 0.017 0.000 1.096 669 L CA 0.826 55.661 54.840 -0.009 0.000 0.857 669 L CB 0.425 42.466 42.059 -0.031 0.000 1.026 669 L HN 0.118 nan 8.230 nan 0.000 0.469 670 L N -1.521 119.719 121.223 0.029 0.000 3.083 670 L HA 0.259 4.772 4.340 0.287 0.000 0.286 670 L C 1.266 178.178 176.870 0.070 0.000 1.307 670 L CA -0.020 54.870 54.840 0.082 0.000 0.897 670 L CB 0.417 42.517 42.059 0.068 0.000 1.306 670 L HN -0.048 nan 8.230 nan 0.000 0.569 671 S N -0.199 115.519 115.700 0.030 0.000 2.383 671 S HA -0.111 4.531 4.470 0.287 0.000 0.227 671 S C 1.708 176.281 174.600 -0.045 0.000 1.026 671 S CA 1.156 59.354 58.200 -0.003 0.000 0.981 671 S CB 0.096 63.288 63.200 -0.014 0.000 0.818 671 S HN 0.526 nan 8.310 nan 0.000 0.472 672 E N 0.190 120.335 120.200 -0.091 0.000 2.153 672 E HA -0.117 4.405 4.350 0.287 0.000 0.194 672 E C -0.270 176.003 176.600 -0.545 0.000 0.988 672 E CA 0.857 57.056 56.400 -0.334 0.000 0.811 672 E CB -0.003 29.416 29.700 -0.469 0.000 0.746 672 E HN 0.627 nan 8.360 nan 0.000 0.466 673 H N -1.170 117.898 119.070 -0.004 0.000 2.675 673 H HA 0.166 4.894 4.556 0.287 0.000 0.258 673 H C -2.118 173.220 175.328 0.016 0.000 1.271 673 H CA -2.008 54.042 56.048 0.004 0.000 1.462 673 H CB 1.128 30.887 29.762 -0.005 0.000 1.467 673 H HN 0.005 nan 8.280 nan 0.000 0.501 674 P HA -0.136 nan 4.420 nan 0.000 0.225 674 P C 1.543 178.909 177.300 0.109 0.000 1.156 674 P CA 0.678 63.826 63.100 0.081 0.000 0.787 674 P CB 0.561 32.290 31.700 0.049 0.000 0.802 675 E N 0.433 120.702 120.200 0.116 0.000 2.204 675 E HA -0.105 4.418 4.350 0.287 0.000 0.194 675 E C 1.077 177.760 176.600 0.139 0.000 0.989 675 E CA 0.684 57.160 56.400 0.127 0.000 0.824 675 E CB -1.249 28.514 29.700 0.106 0.000 0.756 675 E HN 0.247 nan 8.360 nan 0.000 0.477 676 L N 0.359 121.655 121.223 0.122 0.000 2.440 676 L HA -0.006 4.506 4.340 0.287 0.000 0.184 676 L C 1.760 178.716 176.870 0.142 0.000 1.111 676 L CA 0.725 55.622 54.840 0.095 0.000 0.910 676 L CB -0.364 41.724 42.059 0.048 0.000 1.455 676 L HN 0.198 nan 8.230 nan 0.000 0.523 677 E N -0.754 119.524 120.200 0.130 0.000 4.429 677 E HA -0.447 4.075 4.350 0.287 0.000 0.185 677 E C 1.730 178.544 176.600 0.357 0.000 1.272 677 E CA 1.733 58.252 56.400 0.199 0.000 2.340 677 E CB -0.888 28.907 29.700 0.159 0.000 1.837 677 E HN 0.821 nan 8.360 nan 0.000 0.389 678 H N 0.865 120.068 119.070 0.222 0.000 2.387 678 H HA 0.041 4.769 4.556 0.287 0.000 0.299 678 H C 2.192 177.655 175.328 0.226 0.000 1.090 678 H CA 2.062 58.274 56.048 0.273 0.000 1.332 678 H CB -0.298 29.576 29.762 0.187 0.000 1.386 678 H HN 0.404 nan 8.280 nan 0.000 0.516 679 I N -0.503 120.180 120.570 0.188 0.000 2.286 679 I HA -0.195 4.147 4.170 0.287 0.000 0.245 679 I C 2.345 178.410 176.117 -0.085 0.000 1.104 679 I CA 0.886 62.196 61.300 0.016 0.000 1.397 679 I CB -0.185 37.818 38.000 0.005 0.000 1.072 679 I HN 0.147 nan 8.210 nan 0.000 0.417 680 I N 0.202 120.786 120.570 0.025 0.000 2.286 680 I HA -0.320 4.022 4.170 0.287 0.000 0.248 680 I C 2.506 178.737 176.117 0.191 0.000 1.115 680 I CA 1.519 62.835 61.300 0.026 0.000 1.392 680 I CB -0.433 37.608 38.000 0.069 0.000 1.065 680 I HN 0.530 nan 8.210 nan 0.000 0.418 681 W N 2.029 123.434 121.300 0.174 0.000 2.358 681 W HA -0.233 4.594 4.660 0.278 0.000 0.303 681 W C 2.238 178.854 176.519 0.161 0.000 1.208 681 W CA 1.800 59.316 57.345 0.285 0.000 1.274 681 W CB -0.238 29.435 29.460 0.356 0.000 1.138 681 W HN 0.087 nan 8.180 nan 0.000 0.515 682 T N 2.142 116.560 114.554 -0.226 0.000 2.708 682 T HA -0.252 4.270 4.350 0.287 0.000 0.266 682 T C 1.929 176.371 174.700 -0.430 0.000 1.037 682 T CA 1.609 63.425 62.100 -0.474 0.000 1.146 682 T CB -0.766 67.957 68.868 -0.241 0.000 0.865 682 T HN 0.184 nan 8.240 nan 0.000 0.435 683 L N 0.068 121.151 121.223 -0.233 0.000 2.027 683 L HA -0.055 4.457 4.340 0.287 0.000 0.206 683 L C 2.351 179.290 176.870 0.114 0.000 1.074 683 L CA 1.678 56.490 54.840 -0.047 0.000 0.745 683 L CB -0.481 41.461 42.059 -0.195 0.000 0.898 683 L HN 0.194 nan 8.230 nan 0.000 0.433 684 F N 1.084 120.969 119.950 -0.110 0.000 2.069 684 F HA -0.293 4.407 4.527 0.287 0.000 0.298 684 F C 2.769 178.478 175.800 -0.151 0.000 1.113 684 F CA 1.997 59.974 58.000 -0.038 0.000 1.214 684 F CB -0.936 38.075 39.000 0.019 0.000 0.978 684 F HN 0.242 nan 8.300 nan 0.000 0.474 685 Q N -0.078 119.396 119.800 -0.543 0.000 2.084 685 Q HA -0.219 4.294 4.340 0.287 0.000 0.202 685 Q C 2.362 178.311 176.000 -0.086 0.000 0.978 685 Q CA 2.017 57.400 55.803 -0.701 0.000 0.844 685 Q CB -0.750 27.146 28.738 -1.403 0.000 0.898 685 Q HN 0.656 nan 8.270 nan 0.000 0.426 686 H N -1.040 117.945 119.070 -0.142 0.000 2.423 686 H HA -0.040 4.688 4.556 0.286 0.000 0.297 686 H C 1.878 177.264 175.328 0.098 0.000 1.075 686 H CA 1.288 57.335 56.048 -0.002 0.000 1.342 686 H CB 0.484 30.263 29.762 0.028 0.000 1.395 686 H HN 0.282 nan 8.280 nan 0.000 0.530 687 T N 0.999 115.712 114.554 0.266 0.000 2.777 687 T HA -0.094 4.429 4.350 0.287 0.000 0.266 687 T C 2.172 177.053 174.700 0.301 0.000 1.040 687 T CA 0.745 62.996 62.100 0.251 0.000 1.141 687 T CB -0.178 68.866 68.868 0.294 0.000 0.868 687 T HN 0.212 nan 8.240 nan 0.000 0.444 688 L N 0.895 122.324 121.223 0.342 0.000 2.141 688 L HA -0.095 4.418 4.340 0.287 0.000 0.209 688 L C 2.868 180.121 176.870 0.639 0.000 1.094 688 L CA 1.276 56.364 54.840 0.412 0.000 0.763 688 L CB -0.537 41.742 42.059 0.367 0.000 0.908 688 L HN 0.327 nan 8.230 nan 0.000 0.437 689 Q N 0.738 120.857 119.800 0.532 0.000 2.061 689 Q HA -0.127 4.385 4.340 0.287 0.000 0.195 689 Q C 1.453 177.671 176.000 0.364 0.000 0.967 689 Q CA 1.624 57.658 55.803 0.385 0.000 0.829 689 Q CB 0.124 29.015 28.738 0.255 0.000 0.900 689 Q HN 0.599 nan 8.270 nan 0.000 0.450 690 N N -0.622 118.247 118.700 0.283 0.000 2.282 690 N HA 0.021 4.934 4.740 0.287 0.000 0.185 690 N C -0.137 175.480 175.510 0.177 0.000 1.099 690 N CA 0.061 53.246 53.050 0.225 0.000 0.878 690 N CB 0.705 39.235 38.487 0.072 0.000 0.993 690 N HN 0.078 nan 8.380 nan 0.000 0.481 691 E N 0.519 120.830 120.200 0.185 0.000 2.989 691 E HA 0.036 4.559 4.350 0.287 0.000 0.207 691 E C 0.138 176.788 176.600 0.084 0.000 0.989 691 E CA -0.366 56.059 56.400 0.041 0.000 1.186 691 E CB -0.138 29.586 29.700 0.041 0.000 1.141 691 E HN 0.556 nan 8.360 nan 0.000 0.454 692 Y N 0.016 120.481 120.300 0.275 0.000 2.384 692 Y HA -0.022 4.700 4.550 0.287 0.000 0.289 692 Y C 1.544 177.688 175.900 0.408 0.000 1.152 692 Y CA 0.769 59.108 58.100 0.400 0.000 1.258 692 Y CB -0.111 38.689 38.460 0.566 0.000 0.979 692 Y HN -0.096 nan 8.280 nan 0.000 0.549 693 E N 0.621 120.691 120.200 -0.217 0.000 2.265 693 E HA -0.116 4.406 4.350 0.287 0.000 0.196 693 E C 1.914 178.567 176.600 0.087 0.000 0.996 693 E CA 0.513 56.889 56.400 -0.041 0.000 0.832 693 E CB -0.173 29.407 29.700 -0.200 0.000 0.756 693 E HN 0.456 nan 8.360 nan 0.000 0.491 694 L N 0.274 121.565 121.223 0.113 0.000 2.191 694 L HA -0.086 4.427 4.340 0.287 0.000 0.212 694 L C 2.052 179.044 176.870 0.204 0.000 1.103 694 L CA 1.237 56.202 54.840 0.207 0.000 0.769 694 L CB -0.484 41.731 42.059 0.259 0.000 0.908 694 L HN 0.132 nan 8.230 nan 0.000 0.438 695 M N -1.356 118.360 119.600 0.194 0.000 2.506 695 M HA -0.008 4.644 4.480 0.287 0.000 0.260 695 M C 0.916 177.412 176.300 0.327 0.000 1.104 695 M CA 0.285 55.643 55.300 0.097 0.000 1.112 695 M CB -0.723 31.714 32.600 -0.272 0.000 1.401 695 M HN 0.071 nan 8.290 nan 0.000 0.473 696 R N 2.357 123.087 120.500 0.383 0.000 2.483 696 R HA -0.092 4.421 4.340 0.287 0.000 0.329 696 R C -0.297 176.114 176.300 0.185 0.000 0.961 696 R CA 0.653 56.927 56.100 0.289 0.000 1.041 696 R CB -0.175 30.070 30.300 -0.092 0.000 0.930 696 R HN 0.304 nan 8.270 nan 0.000 0.413 697 D N 1.606 122.163 120.400 0.262 0.000 3.079 697 D HA -0.202 4.611 4.640 0.287 0.000 0.214 697 D C -0.282 176.112 176.300 0.156 0.000 1.145 697 D CA 1.247 55.363 54.000 0.193 0.000 0.958 697 D CB -0.359 40.513 40.800 0.121 0.000 1.117 697 D HN 0.642 nan 8.370 nan 0.000 0.416 698 R N -0.858 119.722 120.500 0.134 0.000 3.006 698 R HA 0.501 5.014 4.340 0.287 0.000 0.235 698 R C 0.081 176.413 176.300 0.053 0.000 1.362 698 R CA -0.692 55.431 56.100 0.038 0.000 1.067 698 R CB 1.502 31.738 30.300 -0.108 0.000 1.396 698 R HN 0.053 nan 8.270 nan 0.000 0.504 699 H N 1.306 120.329 119.070 -0.078 0.000 2.469 699 H HA 0.155 4.895 4.556 0.307 0.000 0.342 699 H C 0.950 176.235 175.328 -0.072 0.000 1.115 699 H CA -0.230 55.795 56.048 -0.038 0.000 1.204 699 H CB 1.613 31.378 29.762 0.004 0.000 1.492 699 H HN 0.457 nan 8.280 nan 0.000 0.499 700 L N 3.201 124.345 121.223 -0.133 0.000 2.021 700 L HA -0.257 4.255 4.340 0.287 0.000 0.215 700 L C 1.143 178.194 176.870 0.301 0.000 1.074 700 L CA 1.909 56.768 54.840 0.032 0.000 0.760 700 L CB -0.060 42.003 42.059 0.007 0.000 0.889 700 L HN 0.674 nan 8.230 nan 0.000 0.433 701 D N -0.781 119.936 120.400 0.528 0.000 2.218 701 D HA -0.194 4.618 4.640 0.287 0.000 0.204 701 D C 2.212 178.502 176.300 -0.017 0.000 0.976 701 D CA 0.979 55.141 54.000 0.270 0.000 0.853 701 D CB -0.020 40.944 40.800 0.274 0.000 0.939 701 D HN 0.547 nan 8.370 nan 0.000 0.481 702 Q N -0.144 119.656 119.800 0.001 0.000 2.083 702 Q HA -0.051 4.461 4.340 0.287 0.000 0.198 702 Q C 2.078 178.039 176.000 -0.066 0.000 0.969 702 Q CA 0.592 56.331 55.803 -0.108 0.000 0.838 702 Q CB 0.202 28.805 28.738 -0.225 0.000 0.900 702 Q HN 0.245 nan 8.270 nan 0.000 0.436 703 I N 0.518 121.097 120.570 0.016 0.000 2.394 703 I HA -0.221 4.121 4.170 0.287 0.000 0.251 703 I C 2.246 178.219 176.117 -0.241 0.000 1.136 703 I CA 1.306 62.664 61.300 0.097 0.000 1.425 703 I CB -1.017 37.181 38.000 0.330 0.000 1.079 703 I HN 0.388 nan 8.210 nan 0.000 0.425 704 M N 0.280 119.616 119.600 -0.440 0.000 2.077 704 M HA -0.212 4.440 4.480 0.287 0.000 0.261 704 M C 2.407 178.402 176.300 -0.509 0.000 1.070 704 M CA 1.827 56.535 55.300 -0.987 0.000 1.125 704 M CB -0.035 32.225 32.600 -0.566 0.000 1.339 704 M HN 0.039 nan 8.290 nan 0.000 0.409 705 M N -0.500 118.925 119.600 -0.291 0.000 2.159 705 M HA -0.232 4.421 4.480 0.287 0.000 0.263 705 M C 2.207 178.374 176.300 -0.222 0.000 1.063 705 M CA 1.301 56.474 55.300 -0.211 0.000 1.110 705 M CB -0.506 32.025 32.600 -0.115 0.000 1.374 705 M HN 0.497 nan 8.290 nan 0.000 0.411 706 C N -0.581 118.574 119.300 -0.242 0.000 2.446 706 C HA -0.045 4.588 4.460 0.287 0.000 0.279 706 C C 2.930 177.693 174.990 -0.378 0.000 1.366 706 C CA 0.796 59.586 59.018 -0.380 0.000 1.763 706 C CB -0.856 26.248 27.740 -1.059 0.000 1.929 706 C HN 0.525 nan 8.230 nan 0.000 0.509 707 S N 0.700 116.229 115.700 -0.286 0.000 2.357 707 S HA -0.074 4.568 4.470 0.287 0.000 0.221 707 S C 1.849 176.409 174.600 -0.067 0.000 1.031 707 S CA 1.288 59.479 58.200 -0.015 0.000 0.982 707 S CB -0.260 62.888 63.200 -0.087 0.000 0.853 707 S HN 0.570 nan 8.310 nan 0.000 0.458 708 M N -0.270 119.232 119.600 -0.164 0.000 2.080 708 M HA -0.158 4.494 4.480 0.287 0.000 0.260 708 M C 2.061 178.250 176.300 -0.185 0.000 1.068 708 M CA 1.738 56.944 55.300 -0.157 0.000 1.109 708 M CB -0.512 31.981 32.600 -0.179 0.000 1.342 708 M HN 0.370 nan 8.290 nan 0.000 0.405 709 Y N 0.703 120.754 120.300 -0.415 0.000 2.114 709 Y HA -0.163 4.559 4.550 0.287 0.000 0.284 709 Y C 2.372 178.108 175.900 -0.273 0.000 1.143 709 Y CA 1.900 59.676 58.100 -0.541 0.000 1.135 709 Y CB -0.756 37.050 38.460 -1.090 0.000 0.980 709 Y HN 0.188 nan 8.280 nan 0.000 0.499 710 G N 0.805 109.660 108.800 0.092 0.000 2.476 710 G HA2 -0.284 3.848 3.960 0.287 0.000 0.218 710 G HA3 -0.284 3.848 3.960 0.287 0.000 0.218 710 G C 1.548 176.462 174.900 0.024 0.000 1.164 710 G CA 1.359 46.614 45.100 0.259 0.000 0.768 710 G HN 0.405 nan 8.290 nan 0.000 0.560 711 I N 0.755 121.297 120.570 -0.047 0.000 2.252 711 I HA -0.105 4.237 4.170 0.287 0.000 0.245 711 I C 2.930 178.960 176.117 -0.144 0.000 1.102 711 I CA 0.541 61.771 61.300 -0.115 0.000 1.385 711 I CB -1.172 36.722 38.000 -0.176 0.000 1.064 711 I HN 0.193 nan 8.210 nan 0.000 0.414 712 C N 0.570 119.741 119.300 -0.214 0.000 2.446 712 C HA -0.117 4.516 4.460 0.287 0.000 0.277 712 C C 2.808 177.628 174.990 -0.285 0.000 1.275 712 C CA 0.408 59.267 59.018 -0.265 0.000 1.727 712 C CB -0.669 26.873 27.740 -0.330 0.000 2.010 712 C HN 0.414 nan 8.230 nan 0.000 0.486 713 K N 1.164 121.349 120.400 -0.359 0.000 2.020 713 K HA -0.149 4.343 4.320 0.287 0.000 0.212 713 K C 2.032 178.548 176.600 -0.140 0.000 1.050 713 K CA 2.057 58.160 56.287 -0.308 0.000 0.929 713 K CB -0.879 31.446 32.500 -0.292 0.000 0.714 713 K HN 0.556 nan 8.250 nan 0.000 0.443 714 V N -1.210 118.660 119.914 -0.072 0.000 2.871 714 V HA 0.007 4.299 4.120 0.287 0.000 0.256 714 V C 1.576 177.653 176.094 -0.028 0.000 1.082 714 V CA 1.142 63.432 62.300 -0.017 0.000 1.105 714 V CB -0.301 31.547 31.823 0.042 0.000 0.713 714 V HN 0.026 nan 8.190 nan 0.000 0.473 715 K N 0.844 121.208 120.400 -0.061 0.000 2.458 715 K HA 0.196 4.688 4.320 0.287 0.000 0.194 715 K C 0.212 176.759 176.600 -0.089 0.000 1.024 715 K CA 0.342 56.593 56.287 -0.059 0.000 1.108 715 K CB -0.790 31.668 32.500 -0.070 0.000 0.846 715 K HN 0.794 nan 8.250 nan 0.000 0.518 716 N N 1.205 119.844 118.700 -0.100 0.000 2.738 716 N HA -0.171 4.742 4.740 0.287 0.000 0.249 716 N C -1.042 174.382 175.510 -0.143 0.000 1.047 716 N CA 0.161 53.149 53.050 -0.103 0.000 0.707 716 N CB -0.581 37.871 38.487 -0.059 0.000 0.937 716 N HN 0.087 nan 8.380 nan 0.000 0.545 717 I N 1.012 121.456 120.570 -0.210 0.000 2.418 717 I HA 0.126 4.468 4.170 0.287 0.000 0.287 717 I C 1.329 177.301 176.117 -0.241 0.000 1.008 717 I CA -0.660 60.478 61.300 -0.271 0.000 1.104 717 I CB 1.163 38.913 38.000 -0.417 0.000 1.264 717 I HN 0.166 nan 8.210 nan 0.000 0.438 718 D N 7.092 127.388 120.400 -0.173 0.000 2.612 718 D HA -0.309 4.503 4.640 0.287 0.000 0.279 718 D C 0.884 177.073 176.300 -0.185 0.000 1.324 718 D CA 0.793 54.709 54.000 -0.139 0.000 1.135 718 D CB -0.405 40.348 40.800 -0.080 0.000 1.774 718 D HN 0.332 nan 8.370 nan 0.000 0.598 719 L N -0.364 120.775 121.223 -0.141 0.000 3.592 719 L HA -0.202 4.311 4.340 0.287 0.000 0.633 719 L C -0.427 176.399 176.870 -0.074 0.000 1.071 719 L CA 0.770 55.528 54.840 -0.138 0.000 1.090 719 L CB -1.100 40.835 42.059 -0.206 0.000 1.328 719 L HN 0.341 nan 8.230 nan 0.000 0.786 720 K N 2.875 123.274 120.400 -0.001 0.000 2.168 720 K HA 0.149 4.641 4.320 0.287 0.000 0.258 720 K C 1.049 177.660 176.600 0.019 0.000 1.010 720 K CA -0.470 55.877 56.287 0.099 0.000 0.929 720 K CB 0.351 32.882 32.500 0.051 0.000 0.998 720 K HN 0.257 nan 8.250 nan 0.000 0.479 721 F N 1.685 121.578 119.950 -0.095 0.000 2.234 721 F HA -0.136 4.562 4.527 0.285 0.000 0.299 721 F C 2.396 178.059 175.800 -0.227 0.000 1.087 721 F CA 1.401 59.234 58.000 -0.278 0.000 1.340 721 F CB -0.090 38.629 39.000 -0.469 0.000 1.031 721 F HN 0.598 nan 8.300 nan 0.000 0.500 722 K N 0.308 120.723 120.400 0.025 0.000 2.063 722 K HA -0.203 4.289 4.320 0.287 0.000 0.208 722 K C 1.957 178.517 176.600 -0.067 0.000 1.048 722 K CA 1.589 57.853 56.287 -0.038 0.000 0.928 722 K CB -0.169 32.323 32.500 -0.014 0.000 0.713 722 K HN 0.129 nan 8.250 nan 0.000 0.442 723 I N 1.715 122.253 120.570 -0.054 0.000 2.110 723 I HA -0.258 4.085 4.170 0.287 0.000 0.236 723 I C 2.509 178.575 176.117 -0.084 0.000 1.068 723 I CA 1.203 62.467 61.300 -0.061 0.000 1.333 723 I CB -1.082 36.886 38.000 -0.052 0.000 1.054 723 I HN 0.236 nan 8.210 nan 0.000 0.402 724 I N 0.482 120.984 120.570 -0.112 0.000 2.113 724 I HA -0.357 3.985 4.170 0.287 0.000 0.242 724 I C 2.697 178.744 176.117 -0.117 0.000 1.057 724 I CA 1.498 62.721 61.300 -0.128 0.000 1.314 724 I CB -0.608 37.253 38.000 -0.231 0.000 1.022 724 I HN 0.030 nan 8.210 nan 0.000 0.408 725 V N 0.573 120.363 119.914 -0.207 0.000 2.469 725 V HA -0.303 3.989 4.120 0.287 0.000 0.251 725 V C 2.443 178.371 176.094 -0.275 0.000 1.064 725 V CA 2.567 64.588 62.300 -0.466 0.000 1.066 725 V CB -0.676 30.634 31.823 -0.855 0.000 0.667 725 V HN 0.529 nan 8.190 nan 0.000 0.461 726 T N -0.197 114.267 114.554 -0.150 0.000 2.857 726 T HA -0.056 4.466 4.350 0.287 0.000 0.266 726 T C 1.976 176.664 174.700 -0.020 0.000 1.048 726 T CA 1.356 63.419 62.100 -0.061 0.000 1.139 726 T CB -0.280 68.559 68.868 -0.048 0.000 0.874 726 T HN 0.574 nan 8.240 nan 0.000 0.455 727 A N 0.641 123.450 122.820 -0.018 0.000 1.929 727 A HA -0.018 4.474 4.320 0.287 0.000 0.216 727 A C 2.039 179.630 177.584 0.012 0.000 1.176 727 A CA 1.139 53.171 52.037 -0.009 0.000 0.628 727 A CB -1.015 17.976 19.000 -0.014 0.000 0.816 727 A HN 0.547 nan 8.150 nan 0.000 0.444 728 Y N 1.538 121.793 120.300 -0.075 0.000 2.181 728 Y HA -0.286 4.432 4.550 0.281 0.000 0.284 728 Y C 1.854 177.734 175.900 -0.033 0.000 1.179 728 Y CA 2.286 60.357 58.100 -0.049 0.000 1.179 728 Y CB -0.386 38.061 38.460 -0.022 0.000 0.973 728 Y HN 0.346 nan 8.280 nan 0.000 0.519 729 K N -0.194 120.139 120.400 -0.112 0.000 2.442 729 K HA -0.144 4.348 4.320 0.287 0.000 0.198 729 K C 0.980 177.459 176.600 -0.201 0.000 1.044 729 K CA 1.128 57.318 56.287 -0.160 0.000 0.948 729 K CB -0.085 32.421 32.500 0.011 0.000 0.762 729 K HN 0.373 nan 8.250 nan 0.000 0.472 730 D N 0.503 120.792 120.400 -0.185 0.000 2.340 730 D HA 0.038 4.850 4.640 0.287 0.000 0.220 730 D C 0.275 176.443 176.300 -0.220 0.000 1.039 730 D CA 0.393 54.300 54.000 -0.154 0.000 0.866 730 D CB 0.212 40.954 40.800 -0.096 0.000 0.913 730 D HN 0.138 nan 8.370 nan 0.000 0.523 731 L N 2.144 123.134 121.223 -0.389 0.000 2.350 731 L HA 0.143 4.655 4.340 0.287 0.000 0.275 731 L C -0.882 175.675 176.870 -0.520 0.000 1.099 731 L CA -1.564 52.950 54.840 -0.544 0.000 0.808 731 L CB 1.223 42.730 42.059 -0.919 0.000 1.149 731 L HN -0.207 nan 8.230 nan 0.000 0.442 732 P HA -0.236 nan 4.420 nan 0.000 0.217 732 P C 0.929 178.249 177.300 0.033 0.000 1.151 732 P CA 1.694 64.766 63.100 -0.047 0.000 0.849 732 P CB -0.142 31.636 31.700 0.129 0.000 0.787 733 H N 1.154 120.224 119.070 0.001 0.000 2.290 733 H HA 0.184 4.922 4.556 0.304 0.000 0.306 733 H C 1.163 176.464 175.328 -0.046 0.000 1.049 733 H CA 0.387 56.466 56.048 0.051 0.000 1.288 733 H CB -1.809 28.049 29.762 0.159 0.000 1.406 733 H HN 0.103 nan 8.280 nan 0.000 0.515 734 A N 1.739 124.396 122.820 -0.271 0.000 1.747 734 A HA -0.004 4.488 4.320 0.287 0.000 0.344 734 A C 0.057 177.548 177.584 -0.154 0.000 0.717 734 A CA 0.920 52.631 52.037 -0.543 0.000 1.562 734 A CB -1.236 17.184 19.000 -0.966 0.000 0.611 734 A HN 0.262 nan 8.150 nan 0.000 0.187 735 V N 4.109 124.036 119.914 0.021 0.000 2.962 735 V HA 0.271 4.564 4.120 0.287 0.000 0.313 735 V C 1.203 177.261 176.094 -0.060 0.000 1.099 735 V CA -0.346 61.951 62.300 -0.004 0.000 0.971 735 V CB 1.949 33.769 31.823 -0.006 0.000 1.028 735 V HN 1.024 nan 8.190 nan 0.000 0.430 736 Q N 0.942 120.619 119.800 -0.204 0.000 2.119 736 Q HA -0.162 4.351 4.340 0.287 0.000 0.201 736 Q C 1.815 177.340 176.000 -0.792 0.000 0.972 736 Q CA 1.335 56.741 55.803 -0.661 0.000 0.847 736 Q CB 0.053 28.575 28.738 -0.361 0.000 0.903 736 Q HN 0.798 nan 8.270 nan 0.000 0.433 737 E N 0.842 120.815 120.200 -0.380 0.000 2.187 737 E HA -0.207 4.315 4.350 0.287 0.000 0.199 737 E C 1.395 177.819 176.600 -0.294 0.000 1.004 737 E CA 1.487 57.718 56.400 -0.282 0.000 0.813 737 E CB 0.069 29.675 29.700 -0.156 0.000 0.736 737 E HN 0.287 nan 8.360 nan 0.000 0.468 738 T N 0.185 114.555 114.554 -0.306 0.000 2.915 738 T HA -0.127 4.395 4.350 0.287 0.000 0.269 738 T C 1.231 175.798 174.700 -0.222 0.000 1.071 738 T CA 1.502 63.454 62.100 -0.246 0.000 1.132 738 T CB -0.288 68.433 68.868 -0.244 0.000 0.878 738 T HN 0.397 nan 8.240 nan 0.000 0.479 739 F N -0.695 119.178 119.950 -0.129 0.000 2.728 739 F HA 0.604 5.303 4.527 0.286 0.000 0.314 739 F C 1.531 177.263 175.800 -0.113 0.000 1.094 739 F CA -0.893 57.008 58.000 -0.165 0.000 1.217 739 F CB 0.009 38.896 39.000 -0.189 0.000 1.056 739 F HN -0.131 nan 8.300 nan 0.000 0.577 740 K N 0.848 121.038 120.400 -0.350 0.000 2.211 740 K HA 0.147 4.640 4.320 0.287 0.000 0.201 740 K C 0.703 177.256 176.600 -0.078 0.000 1.052 740 K CA 0.362 56.556 56.287 -0.154 0.000 0.973 740 K CB 0.295 32.642 32.500 -0.255 0.000 0.766 740 K HN 0.078 nan 8.250 nan 0.000 0.466 741 R N 1.474 121.917 120.500 -0.095 0.000 2.443 741 R HA 0.222 4.735 4.340 0.287 0.000 0.287 741 R C -1.661 174.696 176.300 0.095 0.000 1.425 741 R CA -0.211 55.888 56.100 -0.002 0.000 1.300 741 R CB 0.877 31.124 30.300 -0.089 0.000 1.129 741 R HN -0.155 nan 8.270 nan 0.000 0.577 742 V N 4.671 124.654 119.914 0.115 0.000 2.483 742 V HA 0.261 4.553 4.120 0.287 0.000 0.295 742 V C 0.061 176.185 176.094 0.049 0.000 1.035 742 V CA -1.032 61.299 62.300 0.051 0.000 0.896 742 V CB 1.543 33.316 31.823 -0.082 0.000 0.986 742 V HN 0.557 nan 8.190 nan 0.000 0.447 743 L N 5.797 126.962 121.223 -0.097 0.000 2.513 743 L HA 0.152 4.665 4.340 0.287 0.000 0.272 743 L C 0.648 177.395 176.870 -0.204 0.000 1.187 743 L CA 0.931 55.483 54.840 -0.481 0.000 0.895 743 L CB -0.004 41.846 42.059 -0.348 0.000 1.147 743 L HN 0.473 nan 8.230 nan 0.000 0.483 744 I N 3.773 124.213 120.570 -0.218 0.000 3.025 744 I HA 0.129 4.471 4.170 0.287 0.000 0.236 744 I C 1.405 177.506 176.117 -0.027 0.000 1.063 744 I CA 0.704 62.000 61.300 -0.008 0.000 1.476 744 I CB -0.769 37.225 38.000 -0.011 0.000 1.331 744 I HN 0.767 nan 8.210 nan 0.000 0.457 745 K N 0.184 120.529 120.400 -0.092 0.000 2.804 745 K HA 0.198 4.690 4.320 0.287 0.000 0.248 745 K C 0.833 177.376 176.600 -0.094 0.000 1.516 745 K CA 0.032 56.279 56.287 -0.066 0.000 0.881 745 K CB -0.174 32.302 32.500 -0.041 0.000 1.964 745 K HN -0.124 nan 8.250 nan 0.000 0.358 746 E N 1.496 121.651 120.200 -0.075 0.000 4.068 746 E HA 0.002 4.525 4.350 0.287 0.000 0.355 746 E C 0.031 176.571 176.600 -0.099 0.000 1.511 746 E CA 0.295 56.660 56.400 -0.058 0.000 1.957 746 E CB -0.284 29.401 29.700 -0.026 0.000 1.345 746 E HN 0.355 nan 8.360 nan 0.000 0.796 747 E N 0.923 121.109 120.200 -0.024 0.000 2.441 747 E HA -0.020 4.502 4.350 0.287 0.000 0.210 747 E C -0.470 176.172 176.600 0.070 0.000 1.306 747 E CA 0.209 56.642 56.400 0.055 0.000 1.307 747 E CB -0.265 29.532 29.700 0.162 0.000 1.297 747 E HN 0.169 nan 8.360 nan 0.000 0.440 748 E N 0.757 120.887 120.200 -0.117 0.000 2.146 748 E HA 0.193 4.715 4.350 0.287 0.000 0.282 748 E C -0.917 175.562 176.600 -0.201 0.000 0.989 748 E CA -0.295 56.080 56.400 -0.041 0.000 0.799 748 E CB 0.773 30.451 29.700 -0.038 0.000 1.088 748 E HN 0.130 nan 8.360 nan 0.000 0.397 749 Y N 1.302 121.607 120.300 0.009 0.000 2.509 749 Y HA 0.434 5.154 4.550 0.284 0.000 0.341 749 Y C 0.415 176.316 175.900 0.002 0.000 1.038 749 Y CA -0.691 57.411 58.100 0.003 0.000 1.089 749 Y CB 1.696 40.148 38.460 -0.013 0.000 1.241 749 Y HN 0.445 nan 8.280 nan 0.000 0.468 750 D N -1.139 119.345 120.400 0.140 0.000 2.838 750 D HA 0.216 5.028 4.640 0.287 0.000 0.334 750 D C -1.009 175.322 176.300 0.052 0.000 1.315 750 D CA -0.368 53.678 54.000 0.077 0.000 0.917 750 D CB 1.829 42.659 40.800 0.050 0.000 1.435 750 D HN 0.485 nan 8.370 nan 0.000 0.517 751 S N -0.095 115.615 115.700 0.017 0.000 2.576 751 S HA 0.074 4.716 4.470 0.287 0.000 0.272 751 S C 1.698 176.269 174.600 -0.049 0.000 1.352 751 S CA -0.440 57.751 58.200 -0.015 0.000 1.021 751 S CB 0.504 63.675 63.200 -0.047 0.000 0.887 751 S HN 0.535 nan 8.310 nan 0.000 0.542 752 I N 1.261 121.768 120.570 -0.105 0.000 2.567 752 I HA -0.136 4.207 4.170 0.287 0.000 0.257 752 I C 1.620 177.504 176.117 -0.389 0.000 1.184 752 I CA 1.237 62.434 61.300 -0.171 0.000 1.451 752 I CB -0.164 37.704 38.000 -0.220 0.000 1.089 752 I HN 0.732 nan 8.210 nan 0.000 0.441 753 I N -0.498 119.744 120.570 -0.547 0.000 2.353 753 I HA -0.208 4.135 4.170 0.287 0.000 0.248 753 I C 2.344 178.366 176.117 -0.159 0.000 1.119 753 I CA 0.762 61.715 61.300 -0.579 0.000 1.417 753 I CB -0.304 37.411 38.000 -0.474 0.000 1.078 753 I HN 0.057 nan 8.210 nan 0.000 0.421 754 V N 0.856 120.724 119.914 -0.076 0.000 2.358 754 V HA -0.281 4.011 4.120 0.287 0.000 0.246 754 V C 2.296 178.417 176.094 0.046 0.000 1.047 754 V CA 1.777 64.078 62.300 0.001 0.000 1.035 754 V CB -0.683 31.149 31.823 0.015 0.000 0.658 754 V HN 0.369 nan 8.190 nan 0.000 0.452 755 F N 0.498 120.420 119.950 -0.047 0.000 2.095 755 F HA -0.262 4.441 4.527 0.292 0.000 0.298 755 F C 2.339 178.182 175.800 0.072 0.000 1.104 755 F CA 2.011 60.011 58.000 -0.000 0.000 1.232 755 F CB -0.740 38.253 39.000 -0.012 0.000 0.987 755 F HN 0.257 nan 8.300 nan 0.000 0.475 756 Y N 1.621 121.808 120.300 -0.188 0.000 2.081 756 Y HA -0.316 4.405 4.550 0.286 0.000 0.280 756 Y C 2.384 178.244 175.900 -0.067 0.000 1.163 756 Y CA 2.451 60.464 58.100 -0.145 0.000 1.135 756 Y CB -0.851 37.599 38.460 -0.015 0.000 0.970 756 Y HN 0.102 nan 8.280 nan 0.000 0.498 757 N N -0.418 118.290 118.700 0.014 0.000 2.171 757 N HA -0.127 4.786 4.740 0.287 0.000 0.184 757 N C 1.868 177.304 175.510 -0.124 0.000 1.021 757 N CA 1.686 54.712 53.050 -0.039 0.000 0.854 757 N CB -0.368 38.169 38.487 0.083 0.000 0.994 757 N HN 0.391 nan 8.380 nan 0.000 0.426 758 S N -0.225 115.405 115.700 -0.116 0.000 2.439 758 S HA 0.079 4.721 4.470 0.287 0.000 0.224 758 S C 2.106 176.609 174.600 -0.162 0.000 1.029 758 S CA 0.407 58.543 58.200 -0.107 0.000 0.946 758 S CB 0.251 63.418 63.200 -0.055 0.000 0.797 758 S HN 0.053 nan 8.310 nan 0.000 0.504 759 V N 0.135 119.884 119.914 -0.275 0.000 2.939 759 V HA 0.218 4.510 4.120 0.287 0.000 0.228 759 V C 1.590 177.429 176.094 -0.425 0.000 1.162 759 V CA 0.212 62.324 62.300 -0.314 0.000 1.222 759 V CB -1.009 30.655 31.823 -0.266 0.000 1.053 759 V HN 0.352 nan 8.190 nan 0.000 0.504 760 F N 0.855 120.249 119.950 -0.926 0.000 2.008 760 F HA -0.313 4.385 4.527 0.285 0.000 0.297 760 F C 2.580 178.105 175.800 -0.458 0.000 1.156 760 F CA 2.862 60.448 58.000 -0.690 0.000 1.191 760 F CB -0.281 38.269 39.000 -0.750 0.000 0.955 760 F HN 0.074 nan 8.300 nan 0.000 0.497 761 M N 0.130 119.474 119.600 -0.428 0.000 2.149 761 M HA -0.225 4.427 4.480 0.287 0.000 0.261 761 M C 1.957 178.069 176.300 -0.312 0.000 1.064 761 M CA 1.696 56.727 55.300 -0.448 0.000 1.102 761 M CB -0.723 31.453 32.600 -0.706 0.000 1.369 761 M HN 0.333 nan 8.290 nan 0.000 0.408 762 Q N -0.258 119.373 119.800 -0.281 0.000 2.119 762 Q HA -0.172 4.341 4.340 0.287 0.000 0.201 762 Q C 2.112 177.997 176.000 -0.192 0.000 0.972 762 Q CA 1.473 57.160 55.803 -0.192 0.000 0.847 762 Q CB -0.578 28.064 28.738 -0.160 0.000 0.903 762 Q HN 0.484 nan 8.270 nan 0.000 0.433 763 R N 0.380 120.730 120.500 -0.251 0.000 2.093 763 R HA 0.045 4.558 4.340 0.287 0.000 0.224 763 R C 1.626 177.780 176.300 -0.242 0.000 1.101 763 R CA 0.889 56.852 56.100 -0.228 0.000 0.979 763 R CB 0.011 30.163 30.300 -0.246 0.000 0.877 763 R HN 0.186 nan 8.270 nan 0.000 0.441 764 L N 0.365 121.384 121.223 -0.341 0.000 2.728 764 L HA 0.253 4.765 4.340 0.287 0.000 0.238 764 L C 1.762 178.533 176.870 -0.165 0.000 1.143 764 L CA -0.194 54.475 54.840 -0.285 0.000 0.937 764 L CB -0.005 41.764 42.059 -0.483 0.000 1.225 764 L HN 0.126 nan 8.230 nan 0.000 0.507 765 K N 0.876 121.187 120.400 -0.149 0.000 2.032 765 K HA -0.320 4.173 4.320 0.287 0.000 0.218 765 K C 2.116 178.697 176.600 -0.032 0.000 1.054 765 K CA 2.555 58.794 56.287 -0.079 0.000 0.941 765 K CB -0.212 32.243 32.500 -0.075 0.000 0.720 765 K HN 0.224 nan 8.250 nan 0.000 0.449 766 T N 0.559 115.089 114.554 -0.039 0.000 2.788 766 T HA -0.091 4.431 4.350 0.287 0.000 0.268 766 T C 1.637 176.332 174.700 -0.008 0.000 1.044 766 T CA 1.536 63.622 62.100 -0.023 0.000 1.139 766 T CB -0.205 68.642 68.868 -0.034 0.000 0.867 766 T HN 0.302 nan 8.240 nan 0.000 0.454 767 N N 1.066 119.765 118.700 -0.001 0.000 2.084 767 N HA -0.016 4.896 4.740 0.287 0.000 0.190 767 N C 2.013 177.622 175.510 0.166 0.000 1.030 767 N CA 1.518 54.594 53.050 0.043 0.000 0.849 767 N CB -0.402 38.130 38.487 0.074 0.000 1.012 767 N HN 0.461 nan 8.380 nan 0.000 0.423 768 I N 1.557 122.239 120.570 0.188 0.000 2.118 768 I HA -0.283 4.059 4.170 0.287 0.000 0.241 768 I C 2.172 178.453 176.117 0.274 0.000 1.070 768 I CA 1.090 62.563 61.300 0.288 0.000 1.327 768 I CB -0.362 37.732 38.000 0.157 0.000 1.034 768 I HN 0.056 nan 8.210 nan 0.000 0.405 769 L N 0.030 121.328 121.223 0.125 0.000 2.187 769 L HA -0.255 4.258 4.340 0.287 0.000 0.213 769 L C 2.551 179.447 176.870 0.044 0.000 1.100 769 L CA 1.288 56.174 54.840 0.076 0.000 0.765 769 L CB -0.625 41.453 42.059 0.032 0.000 0.904 769 L HN 0.356 nan 8.230 nan 0.000 0.437 770 Q N -1.191 118.598 119.800 -0.017 0.000 2.291 770 Q HA -0.198 4.314 4.340 0.287 0.000 0.206 770 Q C 1.877 177.751 176.000 -0.211 0.000 0.976 770 Q CA 1.347 57.064 55.803 -0.143 0.000 0.875 770 Q CB -0.141 28.455 28.738 -0.238 0.000 0.927 770 Q HN 0.563 nan 8.270 nan 0.000 0.450 771 Y N -0.341 119.959 120.300 -0.001 0.000 2.373 771 Y HA -0.061 4.662 4.550 0.287 0.000 0.293 771 Y C 2.119 178.015 175.900 -0.006 0.000 1.129 771 Y CA 0.880 58.977 58.100 -0.005 0.000 1.226 771 Y CB 0.168 38.628 38.460 -0.001 0.000 1.000 771 Y HN 0.097 nan 8.280 nan 0.000 0.549 772 A N -0.490 122.399 122.820 0.114 0.000 2.308 772 A HA 0.162 4.654 4.320 0.287 0.000 0.217 772 A C 1.215 178.814 177.584 0.025 0.000 1.216 772 A CA 0.226 52.300 52.037 0.063 0.000 0.864 772 A CB -0.550 18.481 19.000 0.052 0.000 0.902 772 A HN 0.268 nan 8.150 nan 0.000 0.499 773 S N -1.480 114.221 115.700 0.003 0.000 2.655 773 S HA 0.212 4.854 4.470 0.287 0.000 0.265 773 S C 1.173 175.763 174.600 -0.017 0.000 1.240 773 S CA 0.545 58.735 58.200 -0.016 0.000 0.986 773 S CB 0.600 63.776 63.200 -0.039 0.000 0.985 773 S HN 0.260 nan 8.310 nan 0.000 0.562 774 T N -0.144 114.399 114.554 -0.018 0.000 2.867 774 T HA 0.006 4.529 4.350 0.287 0.000 0.268 774 T C 0.540 175.227 174.700 -0.021 0.000 1.057 774 T CA 1.048 63.139 62.100 -0.014 0.000 1.136 774 T CB -0.412 68.448 68.868 -0.012 0.000 0.874 774 T HN 0.617 nan 8.240 nan 0.000 0.466 775 R N 1.817 122.296 120.500 -0.035 0.000 2.505 775 R HA 0.398 4.910 4.340 0.287 0.000 0.284 775 R C -2.834 173.422 176.300 -0.073 0.000 1.324 775 R CA -1.689 54.386 56.100 -0.043 0.000 1.432 775 R CB 1.273 31.549 30.300 -0.040 0.000 1.107 775 R HN 0.273 nan 8.270 nan 0.000 0.587 776 P HA 0.052 nan 4.420 nan 0.000 0.266 776 P C -2.335 174.871 177.300 -0.157 0.000 1.195 776 P CA -0.962 62.066 63.100 -0.119 0.000 0.768 776 P CB 0.244 31.920 31.700 -0.040 0.000 0.838 777 P HA -0.021 nan 4.420 nan 0.000 0.265 777 P C 0.008 177.253 177.300 -0.091 0.000 1.193 777 P CA 0.181 63.143 63.100 -0.231 0.000 0.765 777 P CB 0.119 31.539 31.700 -0.466 0.000 0.823 778 T N 3.846 118.385 114.554 -0.026 0.000 2.908 778 T HA 0.032 4.555 4.350 0.287 0.000 0.301 778 T C 0.304 174.986 174.700 -0.030 0.000 1.019 778 T CA -0.356 61.739 62.100 -0.009 0.000 1.152 778 T CB -0.330 68.552 68.868 0.023 0.000 0.966 778 T HN 0.058 nan 8.240 nan 0.000 0.540 779 L N 5.580 126.751 121.223 -0.086 0.000 2.485 779 L HA 0.213 4.725 4.340 0.287 0.000 0.275 779 L C 0.948 177.765 176.870 -0.088 0.000 1.207 779 L CA 0.586 55.305 54.840 -0.201 0.000 0.855 779 L CB 0.742 42.492 42.059 -0.515 0.000 1.114 779 L HN 0.862 nan 8.230 nan 0.000 0.485 780 S N 4.905 120.555 115.700 -0.085 0.000 2.513 780 S HA 0.523 5.166 4.470 0.287 0.000 0.276 780 S C -2.451 172.342 174.600 0.321 0.000 1.254 780 S CA -1.426 56.789 58.200 0.025 0.000 1.053 780 S CB 0.809 63.860 63.200 -0.250 0.000 0.958 780 S HN 0.483 nan 8.310 nan 0.000 0.491 781 P HA -0.025 nan 4.420 nan 0.000 0.261 781 P C -0.067 177.280 177.300 0.079 0.000 1.173 781 P CA -0.263 62.926 63.100 0.148 0.000 0.760 781 P CB 0.336 32.071 31.700 0.059 0.000 0.783 782 I N 5.382 125.785 120.570 -0.278 0.000 2.471 782 I HA 0.175 4.517 4.170 0.287 0.000 0.286 782 I C -2.282 173.197 176.117 -1.064 0.000 1.079 782 I CA -2.827 57.943 61.300 -0.883 0.000 1.398 782 I CB 0.487 37.844 38.000 -1.072 0.000 1.403 782 I HN 0.182 nan 8.210 nan 0.000 0.530 783 P HA 0.133 nan 4.420 nan 0.000 0.265 783 P C -1.245 175.749 177.300 -0.510 0.000 1.193 783 P CA 0.561 63.366 63.100 -0.490 0.000 0.765 783 P CB 0.323 31.874 31.700 -0.249 0.000 0.823 784 H N 1.895 120.903 119.070 -0.104 0.000 2.812 784 H HA 0.599 5.327 4.556 0.288 0.000 0.355 784 H C 0.559 175.874 175.328 -0.021 0.000 1.207 784 H CA -1.163 54.839 56.048 -0.077 0.000 1.217 784 H CB 1.039 30.759 29.762 -0.071 0.000 1.874 784 H HN 0.420 nan 8.280 nan 0.000 0.581 785 I N 0.000 120.658 120.570 0.147 0.000 2.984 785 I HA 0.000 4.342 4.170 0.287 0.000 0.288 785 I CA 0.000 61.344 61.300 0.073 0.000 1.566 785 I CB 0.000 38.036 38.000 0.060 0.000 1.214 785 I HN 0.000 nan 8.210 nan 0.000 0.494