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_B DATA FIRST_RESID 380 DATA SEQUENCE NTIQQLMMIL NSASDQPSEN LISYFNNCTV NPKESILKRV KDIGYIFKEK DATA SEQUENCE FAKAVGAGCV AIGSQRYKLG VRLYYRVMES MLKSEEERLS IQNFSKLLND DATA SEQUENCE NIFHMSLLAC ALEVVMATYS RSTXXXXXXX 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 0.000 175.503 175.510 -0.011 0.000 1.280 380 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 380 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 381 T N 0.046 114.593 114.554 -0.012 0.000 2.807 381 T HA 0.453 4.805 4.350 0.004 0.000 0.277 381 T C 1.429 176.117 174.700 -0.019 0.000 1.006 381 T CA -0.816 61.277 62.100 -0.013 0.000 1.006 381 T CB 1.492 70.354 68.868 -0.010 0.000 1.274 381 T HN 0.442 nan 8.240 nan 0.000 0.569 382 I N 1.043 121.599 120.570 -0.024 0.000 2.182 382 I HA -0.239 3.934 4.170 0.004 0.000 0.248 382 I C 1.451 177.548 176.117 -0.033 0.000 1.073 382 I CA 1.807 63.084 61.300 -0.039 0.000 1.335 382 I CB 0.071 38.047 38.000 -0.040 0.000 1.031 382 I HN 0.574 nan 8.210 nan 0.000 0.420 383 Q N -0.154 119.636 119.800 -0.017 0.000 2.320 383 Q HA -0.065 4.277 4.340 0.004 0.000 0.201 383 Q C 1.487 177.484 176.000 -0.006 0.000 0.910 383 Q CA 0.344 56.143 55.803 -0.007 0.000 0.946 383 Q CB 0.446 29.184 28.738 -0.000 0.000 1.062 383 Q HN 0.565 nan 8.270 nan 0.000 0.503 384 Q N -0.024 119.770 119.800 -0.010 0.000 2.259 384 Q HA 0.078 4.421 4.340 0.004 0.000 0.201 384 Q C 1.655 177.649 176.000 -0.010 0.000 0.938 384 Q CA 0.615 56.412 55.803 -0.009 0.000 0.872 384 Q CB 0.317 29.048 28.738 -0.012 0.000 0.971 384 Q HN 0.184 nan 8.270 nan 0.000 0.494 385 L N -0.173 121.042 121.223 -0.013 0.000 2.068 385 L HA 0.020 4.362 4.340 0.004 0.000 0.204 385 L C 2.195 179.064 176.870 -0.001 0.000 1.076 385 L CA 1.306 56.139 54.840 -0.011 0.000 0.753 385 L CB -1.043 41.007 42.059 -0.014 0.000 0.910 385 L HN 0.380 nan 8.230 nan 0.000 0.439 386 M N -1.279 118.319 119.600 -0.005 0.000 2.260 386 M HA -0.275 4.207 4.480 0.004 0.000 0.261 386 M C 2.153 178.467 176.300 0.023 0.000 1.066 386 M CA 1.594 56.905 55.300 0.017 0.000 1.082 386 M CB -0.283 32.328 32.600 0.019 0.000 1.388 386 M HN 0.300 nan 8.290 nan 0.000 0.419 387 M N 1.549 121.155 119.600 0.011 0.000 2.121 387 M HA -0.061 4.421 4.480 0.004 0.000 0.250 387 M C 2.311 178.616 176.300 0.008 0.000 1.120 387 M CA 1.680 56.987 55.300 0.010 0.000 1.141 387 M CB -0.768 31.835 32.600 0.004 0.000 1.254 387 M HN 0.344 nan 8.290 nan 0.000 0.433 388 I N -0.008 120.563 120.570 0.001 0.000 2.285 388 I HA -0.377 3.795 4.170 0.004 0.000 0.253 388 I C 2.053 178.173 176.117 0.004 0.000 1.104 388 I CA 1.726 63.025 61.300 -0.002 0.000 1.372 388 I CB -1.081 36.912 38.000 -0.011 0.000 1.057 388 I HN 0.372 nan 8.210 nan 0.000 0.431 389 L N 0.866 122.096 121.223 0.011 0.000 1.988 389 L HA -0.116 4.227 4.340 0.004 0.000 0.207 389 L C 0.695 177.580 176.870 0.024 0.000 1.071 389 L CA 1.157 56.010 54.840 0.020 0.000 0.744 389 L CB -1.038 41.037 42.059 0.027 0.000 0.893 389 L HN 0.290 nan 8.230 nan 0.000 0.433 390 N N 0.985 119.700 118.700 0.025 0.000 2.399 390 N HA 0.075 4.817 4.740 0.004 0.000 0.284 390 N C -0.891 174.630 175.510 0.018 0.000 1.283 390 N CA 0.339 53.403 53.050 0.024 0.000 0.972 390 N CB 0.335 38.838 38.487 0.026 0.000 1.328 390 N HN 0.124 nan 8.380 nan 0.000 0.486 391 S N -0.139 115.573 115.700 0.019 0.000 2.607 391 S HA 0.575 5.047 4.470 0.004 0.000 0.273 391 S C 0.795 175.404 174.600 0.015 0.000 1.148 391 S CA -0.687 57.521 58.200 0.013 0.000 0.833 391 S CB 1.543 64.749 63.200 0.009 0.000 1.130 391 S HN 0.457 nan 8.310 nan 0.000 0.470 392 A N 0.812 123.637 122.820 0.009 0.000 2.225 392 A HA 0.130 4.453 4.320 0.004 0.000 0.215 392 A C 1.011 178.600 177.584 0.008 0.000 1.164 392 A CA 1.026 53.068 52.037 0.008 0.000 0.710 392 A CB -0.258 18.743 19.000 0.002 0.000 0.780 392 A HN 0.477 nan 8.150 nan 0.000 0.473 393 S N 0.128 115.833 115.700 0.008 0.000 2.461 393 S HA 0.349 4.821 4.470 0.004 0.000 0.322 393 S C -0.007 174.615 174.600 0.037 0.000 1.063 393 S CA -0.729 57.474 58.200 0.004 0.000 1.120 393 S CB 0.305 63.494 63.200 -0.018 0.000 0.968 393 S HN 0.413 nan 8.310 nan 0.000 0.467 394 D N 2.197 122.629 120.400 0.052 0.000 2.388 394 D HA 0.031 4.673 4.640 0.004 0.000 0.208 394 D C 0.924 177.331 176.300 0.179 0.000 1.035 394 D CA 0.244 54.311 54.000 0.111 0.000 0.875 394 D CB 0.332 41.185 40.800 0.089 0.000 0.984 394 D HN 0.662 nan 8.370 nan 0.000 0.508 395 Q N 1.624 121.447 119.800 0.039 0.000 2.194 395 Q HA 0.375 4.718 4.340 0.004 0.000 0.245 395 Q C -2.809 172.911 176.000 -0.468 0.000 0.993 395 Q CA -1.919 53.816 55.803 -0.112 0.000 0.930 395 Q CB 0.322 29.027 28.738 -0.056 0.000 1.238 395 Q HN -0.163 nan 8.270 nan 0.000 0.486 396 P HA -0.062 nan 4.420 nan 0.000 0.266 396 P C -0.011 177.070 177.300 -0.364 0.000 1.195 396 P CA 0.265 62.907 63.100 -0.764 0.000 0.768 396 P CB 0.547 31.909 31.700 -0.564 0.000 0.838 397 S N 1.035 116.562 115.700 -0.288 0.000 2.589 397 S HA -0.002 4.471 4.470 0.004 0.000 0.265 397 S C 1.380 175.870 174.600 -0.184 0.000 1.342 397 S CA -0.188 57.904 58.200 -0.180 0.000 1.005 397 S CB 0.581 63.705 63.200 -0.127 0.000 0.909 397 S HN 0.614 nan 8.310 nan 0.000 0.555 398 E N 1.080 121.203 120.200 -0.129 0.000 2.085 398 E HA -0.285 4.067 4.350 0.004 0.000 0.194 398 E C 1.765 178.281 176.600 -0.141 0.000 0.994 398 E CA 1.611 57.940 56.400 -0.118 0.000 0.801 398 E CB -0.298 29.353 29.700 -0.083 0.000 0.743 398 E HN 0.782 nan 8.360 nan 0.000 0.453 399 N N 0.137 118.765 118.700 -0.121 0.000 2.309 399 N HA -0.113 4.629 4.740 0.004 0.000 0.182 399 N C 1.778 177.232 175.510 -0.092 0.000 1.018 399 N CA 0.646 53.634 53.050 -0.104 0.000 0.876 399 N CB -0.099 38.358 38.487 -0.049 0.000 0.972 399 N HN 0.233 nan 8.380 nan 0.000 0.434 400 L N -0.077 121.036 121.223 -0.182 0.000 2.072 400 L HA 0.040 4.382 4.340 0.004 0.000 0.205 400 L C 1.761 178.184 176.870 -0.744 0.000 1.079 400 L CA 0.767 55.411 54.840 -0.327 0.000 0.752 400 L CB -0.181 41.608 42.059 -0.449 0.000 0.906 400 L HN 0.207 nan 8.230 nan 0.000 0.436 401 I N -1.093 119.087 120.570 -0.650 0.000 2.567 401 I HA -0.285 3.887 4.170 0.004 0.000 0.257 401 I C 2.643 178.623 176.117 -0.229 0.000 1.184 401 I CA 0.941 61.927 61.300 -0.524 0.000 1.451 401 I CB -0.224 37.649 38.000 -0.213 0.000 1.089 401 I HN 0.228 nan 8.210 nan 0.000 0.441 402 S N 0.137 115.710 115.700 -0.212 0.000 2.383 402 S HA -0.167 4.305 4.470 0.004 0.000 0.227 402 S C 2.038 176.558 174.600 -0.133 0.000 1.026 402 S CA 1.219 59.315 58.200 -0.172 0.000 0.981 402 S CB -0.209 62.839 63.200 -0.254 0.000 0.818 402 S HN 0.406 nan 8.310 nan 0.000 0.472 403 Y N 0.501 120.768 120.300 -0.054 0.000 2.314 403 Y HA 0.044 4.596 4.550 0.003 0.000 0.293 403 Y C 1.998 178.074 175.900 0.294 0.000 1.129 403 Y CA 0.912 59.085 58.100 0.122 0.000 1.201 403 Y CB -0.414 38.121 38.460 0.125 0.000 0.999 403 Y HN 0.287 nan 8.280 nan 0.000 0.541 404 F N 0.308 120.394 119.950 0.227 0.000 2.075 404 F HA -0.203 4.328 4.527 0.008 0.000 0.297 404 F C 1.967 177.832 175.800 0.108 0.000 1.113 404 F CA 0.996 59.090 58.000 0.158 0.000 1.218 404 F CB -1.296 37.768 39.000 0.107 0.000 0.984 404 F HN 0.124 nan 8.300 nan 0.000 0.472 405 N N 0.466 119.326 118.700 0.268 0.000 2.520 405 N HA -0.124 4.618 4.740 0.004 0.000 0.185 405 N C 1.077 176.647 175.510 0.100 0.000 1.068 405 N CA 0.558 53.694 53.050 0.143 0.000 0.911 405 N CB -0.487 38.047 38.487 0.078 0.000 0.961 405 N HN 0.331 nan 8.380 nan 0.000 0.446 406 N N 0.193 118.962 118.700 0.115 0.000 2.412 406 N HA 0.016 4.758 4.740 0.004 0.000 0.184 406 N C -0.076 175.489 175.510 0.092 0.000 1.101 406 N CA 0.007 53.100 53.050 0.073 0.000 0.881 406 N CB 0.060 38.576 38.487 0.048 0.000 0.969 406 N HN 0.087 nan 8.380 nan 0.000 0.459 407 C N 1.432 120.819 119.300 0.146 0.000 2.629 407 C HA 0.067 4.530 4.460 0.004 0.000 0.410 407 C C 2.217 177.254 174.990 0.078 0.000 1.339 407 C CA -0.201 58.894 59.018 0.130 0.000 1.810 407 C CB -0.045 27.798 27.740 0.172 0.000 2.549 407 C HN 0.414 nan 8.230 nan 0.000 0.589 408 T N 2.276 116.862 114.554 0.052 0.000 2.737 408 T HA -0.121 4.232 4.350 0.004 0.000 0.269 408 T C 0.690 175.413 174.700 0.040 0.000 1.040 408 T CA 1.304 63.425 62.100 0.035 0.000 1.142 408 T CB -0.006 68.876 68.868 0.023 0.000 0.861 408 T HN 0.585 nan 8.240 nan 0.000 0.456 409 V N 2.894 122.838 119.914 0.050 0.000 2.326 409 V HA 0.282 4.405 4.120 0.004 0.000 0.281 409 V C 0.001 176.125 176.094 0.050 0.000 1.015 409 V CA -1.302 61.024 62.300 0.043 0.000 0.823 409 V CB 1.306 33.152 31.823 0.039 0.000 1.009 409 V HN 0.315 nan 8.190 nan 0.000 0.436 410 N N 7.548 126.275 118.700 0.045 0.000 2.440 410 N HA 0.101 4.843 4.740 0.004 0.000 0.265 410 N C -1.518 173.987 175.510 -0.009 0.000 1.239 410 N CA -0.697 52.381 53.050 0.046 0.000 0.909 410 N CB 1.746 40.265 38.487 0.053 0.000 1.066 410 N HN 0.400 nan 8.380 nan 0.000 0.474 411 P HA 0.078 nan 4.420 nan 0.000 0.267 411 P C 1.009 178.110 177.300 -0.332 0.000 1.289 411 P CA -0.004 62.982 63.100 -0.190 0.000 0.866 411 P CB 0.664 32.241 31.700 -0.206 0.000 1.309 412 K N 1.032 121.265 120.400 -0.278 0.000 2.015 412 K HA -0.195 4.127 4.320 0.004 0.000 0.216 412 K C 1.794 178.332 176.600 -0.103 0.000 1.052 412 K CA 1.677 57.846 56.287 -0.197 0.000 0.937 412 K CB -0.072 32.479 32.500 0.084 0.000 0.719 412 K HN 0.007 nan 8.250 nan 0.000 0.446 413 E N 0.307 120.477 120.200 -0.050 0.000 2.110 413 E HA -0.104 4.248 4.350 0.004 0.000 0.193 413 E C 2.137 178.710 176.600 -0.045 0.000 0.988 413 E CA 0.873 57.259 56.400 -0.023 0.000 0.804 413 E CB -0.274 29.421 29.700 -0.007 0.000 0.745 413 E HN 0.219 nan 8.360 nan 0.000 0.458 414 S N 1.142 116.792 115.700 -0.084 0.000 2.353 414 S HA -0.184 4.288 4.470 0.004 0.000 0.222 414 S C 2.163 176.692 174.600 -0.118 0.000 1.035 414 S CA 1.462 59.608 58.200 -0.091 0.000 1.025 414 S CB -0.370 62.765 63.200 -0.108 0.000 0.902 414 S HN 0.420 nan 8.310 nan 0.000 0.440 415 I N 0.787 121.234 120.570 -0.205 0.000 2.315 415 I HA -0.072 4.100 4.170 0.004 0.000 0.248 415 I C 1.862 178.005 176.117 0.044 0.000 1.117 415 I CA 1.398 62.598 61.300 -0.167 0.000 1.404 415 I CB -0.506 37.315 38.000 -0.299 0.000 1.071 415 I HN 0.176 nan 8.210 nan 0.000 0.419 416 L N 0.516 121.773 121.223 0.058 0.000 1.994 416 L HA -0.151 4.191 4.340 0.004 0.000 0.208 416 L C 2.719 179.646 176.870 0.094 0.000 1.071 416 L CA 1.727 56.644 54.840 0.128 0.000 0.745 416 L CB -0.787 41.331 42.059 0.098 0.000 0.892 416 L HN 0.223 nan 8.230 nan 0.000 0.431 417 K N -0.259 120.168 120.400 0.045 0.000 2.097 417 K HA -0.207 4.115 4.320 0.004 0.000 0.206 417 K C 2.240 178.861 176.600 0.034 0.000 1.049 417 K CA 1.187 57.495 56.287 0.035 0.000 0.933 417 K CB -0.180 32.326 32.500 0.011 0.000 0.717 417 K HN 0.181 nan 8.250 nan 0.000 0.442 418 R N 1.065 121.575 120.500 0.017 0.000 2.081 418 R HA -0.119 4.224 4.340 0.004 0.000 0.235 418 R C 2.107 178.429 176.300 0.036 0.000 1.131 418 R CA 1.091 57.195 56.100 0.008 0.000 0.960 418 R CB -0.162 30.121 30.300 -0.028 0.000 0.856 418 R HN -0.042 nan 8.270 nan 0.000 0.436 419 V N 1.147 121.104 119.914 0.072 0.000 2.295 419 V HA -0.247 3.875 4.120 0.004 0.000 0.246 419 V C 2.293 178.498 176.094 0.186 0.000 1.049 419 V CA 1.994 64.367 62.300 0.121 0.000 1.024 419 V CB -0.437 31.483 31.823 0.161 0.000 0.648 419 V HN 0.353 nan 8.190 nan 0.000 0.447 420 K N -0.142 120.343 120.400 0.141 0.000 2.009 420 K HA -0.215 4.108 4.320 0.004 0.000 0.210 420 K C 1.941 178.593 176.600 0.086 0.000 1.049 420 K CA 2.087 58.447 56.287 0.122 0.000 0.929 420 K CB -0.293 32.262 32.500 0.092 0.000 0.714 420 K HN 0.447 nan 8.250 nan 0.000 0.440 421 D N 0.330 120.765 120.400 0.058 0.000 2.117 421 D HA -0.144 4.498 4.640 0.004 0.000 0.197 421 D C 1.771 178.094 176.300 0.037 0.000 0.987 421 D CA 0.905 54.930 54.000 0.041 0.000 0.829 421 D CB -0.090 40.718 40.800 0.013 0.000 0.961 421 D HN 0.139 nan 8.370 nan 0.000 0.460 422 I N 0.959 121.538 120.570 0.016 0.000 2.394 422 I HA -0.084 4.088 4.170 0.004 0.000 0.251 422 I C 2.509 178.463 176.117 -0.271 0.000 1.136 422 I CA 0.814 62.096 61.300 -0.030 0.000 1.425 422 I CB -1.591 36.436 38.000 0.045 0.000 1.079 422 I HN -0.038 nan 8.210 nan 0.000 0.425 423 G N 0.031 108.596 108.800 -0.392 0.000 2.476 423 G HA2 -0.349 3.613 3.960 0.004 0.000 0.218 423 G HA3 -0.349 3.613 3.960 0.004 0.000 0.218 423 G C 1.794 176.467 174.900 -0.379 0.000 1.164 423 G CA 0.810 45.384 45.100 -0.878 0.000 0.768 423 G HN 0.347 nan 8.290 nan 0.000 0.560 424 Y N 0.989 121.171 120.300 -0.197 0.000 2.181 424 Y HA -0.126 4.427 4.550 0.006 0.000 0.288 424 Y C 2.642 178.493 175.900 -0.082 0.000 1.146 424 Y CA 1.224 59.262 58.100 -0.103 0.000 1.164 424 Y CB 0.018 38.443 38.460 -0.059 0.000 0.982 424 Y HN 0.103 nan 8.280 nan 0.000 0.515 425 I N -0.818 119.813 120.570 0.102 0.000 2.233 425 I HA -0.269 3.903 4.170 0.004 0.000 0.243 425 I C 2.336 178.436 176.117 -0.028 0.000 1.093 425 I CA 1.319 62.651 61.300 0.054 0.000 1.380 425 I CB -1.762 36.264 38.000 0.043 0.000 1.067 425 I HN 0.272 nan 8.210 nan 0.000 0.413 426 F N 2.472 122.307 119.950 -0.191 0.000 2.069 426 F HA -0.258 4.271 4.527 0.003 0.000 0.298 426 F C 2.534 178.308 175.800 -0.043 0.000 1.113 426 F CA 1.941 59.872 58.000 -0.116 0.000 1.214 426 F CB -0.355 38.540 39.000 -0.174 0.000 0.978 426 F HN -0.068 nan 8.300 nan 0.000 0.474 427 K N -0.073 120.364 120.400 0.062 0.000 2.113 427 K HA -0.262 4.061 4.320 0.004 0.000 0.208 427 K C 1.889 178.412 176.600 -0.127 0.000 1.047 427 K CA 2.057 58.316 56.287 -0.047 0.000 0.928 427 K CB -0.315 32.090 32.500 -0.159 0.000 0.716 427 K HN 0.596 nan 8.250 nan 0.000 0.446 428 E N 0.629 120.710 120.200 -0.198 0.000 2.140 428 E HA -0.073 4.279 4.350 0.004 0.000 0.191 428 E C 1.520 178.086 176.600 -0.055 0.000 0.973 428 E CA 0.690 56.997 56.400 -0.155 0.000 0.829 428 E CB 0.067 29.637 29.700 -0.215 0.000 0.781 428 E HN -0.038 nan 8.360 nan 0.000 0.466 429 K N 0.373 120.733 120.400 -0.067 0.000 2.097 429 K HA -0.092 4.231 4.320 0.004 0.000 0.205 429 K C 1.939 178.590 176.600 0.085 0.000 1.050 429 K CA 1.098 57.359 56.287 -0.043 0.000 0.938 429 K CB -0.659 31.739 32.500 -0.171 0.000 0.718 429 K HN 0.216 nan 8.250 nan 0.000 0.442 430 F N 2.011 121.885 119.950 -0.126 0.000 2.026 430 F HA -0.249 4.280 4.527 0.003 0.000 0.296 430 F C 2.306 178.054 175.800 -0.086 0.000 1.133 430 F CA 1.728 59.664 58.000 -0.108 0.000 1.188 430 F CB -0.653 38.129 39.000 -0.364 0.000 0.968 430 F HN 0.039 nan 8.300 nan 0.000 0.476 431 A N 0.100 123.120 122.820 0.335 0.000 1.841 431 A HA -0.206 4.116 4.320 0.004 0.000 0.216 431 A C 1.574 179.183 177.584 0.043 0.000 1.199 431 A CA 1.661 53.810 52.037 0.186 0.000 0.621 431 A CB -0.898 18.162 19.000 0.100 0.000 0.835 431 A HN 0.274 nan 8.150 nan 0.000 0.445 432 K N 0.375 120.789 120.400 0.024 0.000 3.245 432 K HA 0.482 4.804 4.320 0.004 0.000 0.285 432 K C -0.317 176.283 176.600 0.001 0.000 1.156 432 K CA 0.888 57.176 56.287 0.002 0.000 1.162 432 K CB -0.523 31.975 32.500 -0.003 0.000 1.365 432 K HN 0.631 nan 8.250 nan 0.000 0.316 433 A N -0.601 122.204 122.820 -0.024 0.000 1.934 433 A HA 0.279 4.602 4.320 0.004 0.000 0.234 433 A C -0.634 176.848 177.584 -0.170 0.000 2.521 433 A CA -0.573 51.447 52.037 -0.027 0.000 2.053 433 A CB -0.674 18.392 19.000 0.110 0.000 0.479 433 A HN 0.132 nan 8.150 nan 0.000 0.942 434 V N -1.458 118.354 119.914 -0.170 0.000 6.310 434 V HA 0.159 4.282 4.120 0.004 0.000 0.365 434 V C 0.891 176.838 176.094 -0.244 0.000 0.448 434 V CA 1.234 63.391 62.300 -0.238 0.000 1.122 434 V CB -1.342 30.261 31.823 -0.366 0.000 1.201 434 V HN 2.480 nan 8.190 nan 0.000 0.647 435 G N 0.487 109.233 108.800 -0.090 0.000 4.275 435 G HA2 0.565 4.527 3.960 0.004 0.000 0.226 435 G HA3 0.565 4.527 3.960 0.004 0.000 0.226 435 G C -0.065 174.865 174.900 0.049 0.000 1.391 435 G CA 0.123 45.237 45.100 0.025 0.000 1.225 435 G HN 2.069 nan 8.290 nan 0.000 0.627 436 A N 0.439 123.265 122.820 0.010 0.000 2.544 436 A HA 0.663 4.986 4.320 0.004 0.000 0.301 436 A C 1.567 179.157 177.584 0.010 0.000 1.368 436 A CA 1.003 53.045 52.037 0.009 0.000 1.045 436 A CB -0.282 18.716 19.000 -0.004 0.000 1.129 436 A HN 2.109 nan 8.150 nan 0.000 0.540 437 G N 0.472 109.281 108.800 0.015 0.000 2.336 437 G HA2 -0.247 3.715 3.960 0.004 0.000 0.194 437 G HA3 -0.247 3.715 3.960 0.004 0.000 0.194 437 G C 0.972 175.879 174.900 0.011 0.000 0.999 437 G CA 0.346 45.451 45.100 0.008 0.000 0.669 437 G HN 1.897 nan 8.290 nan 0.000 0.482 438 C N 1.569 120.887 119.300 0.030 0.000 2.688 438 C HA 0.619 5.082 4.460 0.004 0.000 0.297 438 C C 2.682 177.678 174.990 0.010 0.000 1.308 438 C CA 0.382 59.418 59.018 0.030 0.000 1.726 438 C CB -1.203 26.582 27.740 0.075 0.000 1.982 438 C HN 1.338 nan 8.230 nan 0.000 0.604 439 V N 0.226 120.142 119.914 0.003 0.000 2.495 439 V HA -0.244 3.878 4.120 0.004 0.000 0.260 439 V C 2.485 178.536 176.094 -0.073 0.000 1.097 439 V CA 2.587 64.870 62.300 -0.029 0.000 1.105 439 V CB -1.544 30.261 31.823 -0.031 0.000 0.678 439 V HN 0.692 nan 8.190 nan 0.000 0.469 440 A N 0.114 122.897 122.820 -0.062 0.000 2.021 440 A HA 0.186 4.508 4.320 0.004 0.000 0.216 440 A C 2.132 179.648 177.584 -0.113 0.000 1.163 440 A CA 1.325 53.320 52.037 -0.070 0.000 0.676 440 A CB -0.460 18.514 19.000 -0.043 0.000 0.818 440 A HN 0.579 nan 8.150 nan 0.000 0.453 441 I N -0.148 120.337 120.570 -0.142 0.000 2.179 441 I HA -0.208 3.964 4.170 0.004 0.000 0.242 441 I C 2.692 178.557 176.117 -0.419 0.000 1.088 441 I CA 1.328 62.501 61.300 -0.211 0.000 1.357 441 I CB -0.700 37.225 38.000 -0.125 0.000 1.051 441 I HN 0.391 nan 8.210 nan 0.000 0.409 442 G N -0.456 107.876 108.800 -0.780 0.000 2.448 442 G HA2 -0.255 3.707 3.960 0.004 0.000 0.219 442 G HA3 -0.255 3.707 3.960 0.004 0.000 0.219 442 G C 1.764 176.556 174.900 -0.180 0.000 1.127 442 G CA 1.011 45.489 45.100 -1.036 0.000 0.766 442 G HN 0.343 nan 8.290 nan 0.000 0.552 443 S N -0.253 115.366 115.700 -0.136 0.000 2.356 443 S HA -0.160 4.313 4.470 0.004 0.000 0.223 443 S C 2.386 176.996 174.600 0.015 0.000 1.032 443 S CA 1.917 60.116 58.200 -0.002 0.000 1.005 443 S CB -0.232 62.954 63.200 -0.024 0.000 0.867 443 S HN 0.415 nan 8.310 nan 0.000 0.449 444 Q N 1.159 120.929 119.800 -0.050 0.000 2.119 444 Q HA 0.020 4.362 4.340 0.004 0.000 0.201 444 Q C 2.109 178.086 176.000 -0.038 0.000 0.972 444 Q CA 1.447 57.225 55.803 -0.041 0.000 0.847 444 Q CB -0.259 28.439 28.738 -0.065 0.000 0.903 444 Q HN 0.304 nan 8.270 nan 0.000 0.433 445 R N -0.690 119.773 120.500 -0.062 0.000 2.073 445 R HA -0.144 4.198 4.340 0.004 0.000 0.234 445 R C 2.148 178.419 176.300 -0.050 0.000 1.134 445 R CA 1.557 57.660 56.100 0.006 0.000 0.952 445 R CB -1.286 29.070 30.300 0.094 0.000 0.850 445 R HN 0.408 nan 8.270 nan 0.000 0.433 446 Y N 2.273 122.419 120.300 -0.256 0.000 2.165 446 Y HA -0.251 4.301 4.550 0.003 0.000 0.286 446 Y C 2.533 178.303 175.900 -0.217 0.000 1.155 446 Y CA 1.760 59.590 58.100 -0.450 0.000 1.164 446 Y CB -0.205 38.003 38.460 -0.419 0.000 0.978 446 Y HN -0.008 nan 8.280 nan 0.000 0.513 447 K N 0.088 120.411 120.400 -0.128 0.000 2.020 447 K HA -0.229 4.093 4.320 0.004 0.000 0.212 447 K C 2.058 178.570 176.600 -0.147 0.000 1.050 447 K CA 2.181 58.396 56.287 -0.119 0.000 0.929 447 K CB -0.506 31.987 32.500 -0.011 0.000 0.714 447 K HN 0.424 nan 8.250 nan 0.000 0.443 448 L N 0.024 121.198 121.223 -0.082 0.000 2.042 448 L HA -0.162 4.180 4.340 0.004 0.000 0.210 448 L C 2.628 179.453 176.870 -0.075 0.000 1.076 448 L CA 1.551 56.374 54.840 -0.029 0.000 0.749 448 L CB -0.839 41.256 42.059 0.060 0.000 0.893 448 L HN 0.458 nan 8.230 nan 0.000 0.432 449 G N -0.385 108.311 108.800 -0.173 0.000 2.440 449 G HA2 -0.201 3.762 3.960 0.004 0.000 0.218 449 G HA3 -0.201 3.762 3.960 0.004 0.000 0.218 449 G C 1.574 176.327 174.900 -0.245 0.000 1.154 449 G CA 0.989 45.969 45.100 -0.201 0.000 0.767 449 G HN 0.219 nan 8.290 nan 0.000 0.552 450 V N 0.723 120.382 119.914 -0.425 0.000 2.407 450 V HA -0.200 3.922 4.120 0.004 0.000 0.248 450 V C 2.912 178.919 176.094 -0.144 0.000 1.055 450 V CA 2.115 64.194 62.300 -0.368 0.000 1.049 450 V CB -0.525 31.053 31.823 -0.408 0.000 0.662 450 V HN 0.328 nan 8.190 nan 0.000 0.455 451 R N -0.348 120.128 120.500 -0.040 0.000 2.066 451 R HA -0.061 4.282 4.340 0.004 0.000 0.232 451 R C 2.395 178.729 176.300 0.057 0.000 1.131 451 R CA 1.415 57.557 56.100 0.070 0.000 0.955 451 R CB -0.533 29.798 30.300 0.051 0.000 0.851 451 R HN 0.376 nan 8.270 nan 0.000 0.432 452 L N 0.327 121.573 121.223 0.038 0.000 2.081 452 L HA -0.265 4.078 4.340 0.004 0.000 0.212 452 L C 2.453 179.375 176.870 0.087 0.000 1.080 452 L CA 1.489 56.366 54.840 0.062 0.000 0.754 452 L CB -0.321 41.809 42.059 0.118 0.000 0.893 452 L HN 0.239 nan 8.230 nan 0.000 0.433 453 Y N -0.477 119.778 120.300 -0.076 0.000 2.114 453 Y HA -0.330 4.221 4.550 0.002 0.000 0.284 453 Y C 2.278 178.126 175.900 -0.087 0.000 1.143 453 Y CA 1.817 59.844 58.100 -0.122 0.000 1.135 453 Y CB -0.726 37.552 38.460 -0.304 0.000 0.980 453 Y HN 0.142 nan 8.280 nan 0.000 0.499 454 Y N 0.501 120.703 120.300 -0.163 0.000 2.242 454 Y HA -0.137 4.415 4.550 0.002 0.000 0.291 454 Y C 2.850 178.648 175.900 -0.170 0.000 1.137 454 Y CA 1.573 59.528 58.100 -0.241 0.000 1.181 454 Y CB -0.845 37.560 38.460 -0.092 0.000 0.989 454 Y HN 0.145 nan 8.280 nan 0.000 0.527 455 R N -0.000 120.524 120.500 0.041 0.000 2.062 455 R HA -0.124 4.218 4.340 0.004 0.000 0.231 455 R C 2.081 178.322 176.300 -0.098 0.000 1.136 455 R CA 1.843 57.927 56.100 -0.027 0.000 0.948 455 R CB -0.601 29.680 30.300 -0.032 0.000 0.845 455 R HN 0.162 nan 8.270 nan 0.000 0.430 456 V N 1.607 121.435 119.914 -0.143 0.000 2.332 456 V HA -0.303 3.819 4.120 0.004 0.000 0.248 456 V C 2.536 178.538 176.094 -0.153 0.000 1.055 456 V CA 2.133 64.299 62.300 -0.224 0.000 1.038 456 V CB -0.508 31.091 31.823 -0.374 0.000 0.651 456 V HN 0.479 nan 8.190 nan 0.000 0.450 457 M N -0.424 119.094 119.600 -0.137 0.000 2.108 457 M HA -0.242 4.241 4.480 0.004 0.000 0.261 457 M C 2.268 178.490 176.300 -0.130 0.000 1.066 457 M CA 2.122 57.358 55.300 -0.106 0.000 1.107 457 M CB -0.224 32.266 32.600 -0.185 0.000 1.356 457 M HN 0.425 nan 8.290 nan 0.000 0.406 458 E N -0.216 119.910 120.200 -0.123 0.000 2.031 458 E HA -0.197 4.155 4.350 0.004 0.000 0.193 458 E C 1.855 178.349 176.600 -0.177 0.000 0.994 458 E CA 1.999 58.311 56.400 -0.146 0.000 0.800 458 E CB 0.023 29.675 29.700 -0.081 0.000 0.752 458 E HN 0.688 nan 8.360 nan 0.000 0.447 459 S N 0.622 116.236 115.700 -0.143 0.000 2.368 459 S HA -0.231 4.242 4.470 0.004 0.000 0.225 459 S C 2.106 176.600 174.600 -0.178 0.000 1.030 459 S CA 1.300 59.417 58.200 -0.138 0.000 0.999 459 S CB -0.459 62.663 63.200 -0.129 0.000 0.844 459 S HN 0.236 nan 8.310 nan 0.000 0.459 460 M N 0.858 120.345 119.600 -0.189 0.000 2.144 460 M HA -0.064 4.419 4.480 0.004 0.000 0.260 460 M C 2.038 178.134 176.300 -0.339 0.000 1.067 460 M CA 1.557 56.734 55.300 -0.205 0.000 1.095 460 M CB -0.379 32.147 32.600 -0.124 0.000 1.365 460 M HN 0.339 nan 8.290 nan 0.000 0.406 461 L N -0.706 120.236 121.223 -0.469 0.000 2.109 461 L HA -0.193 4.149 4.340 0.004 0.000 0.207 461 L C 2.287 178.796 176.870 -0.602 0.000 1.086 461 L CA 1.173 55.501 54.840 -0.852 0.000 0.760 461 L CB -0.377 40.931 42.059 -1.252 0.000 0.910 461 L HN 0.206 nan 8.230 nan 0.000 0.437 462 K N -0.567 119.649 120.400 -0.306 0.000 2.057 462 K HA -0.099 4.224 4.320 0.004 0.000 0.206 462 K C 2.262 178.828 176.600 -0.057 0.000 1.050 462 K CA 1.560 57.816 56.287 -0.052 0.000 0.935 462 K CB -0.167 32.326 32.500 -0.011 0.000 0.715 462 K HN 0.151 nan 8.250 nan 0.000 0.439 463 S N 1.387 117.019 115.700 -0.114 0.000 2.348 463 S HA -0.177 4.295 4.470 0.004 0.000 0.221 463 S C 1.935 176.492 174.600 -0.072 0.000 1.033 463 S CA 1.428 59.578 58.200 -0.083 0.000 1.010 463 S CB -0.235 62.903 63.200 -0.103 0.000 0.891 463 S HN 0.260 nan 8.310 nan 0.000 0.442 464 E N 1.205 121.310 120.200 -0.159 0.000 2.153 464 E HA -0.135 4.217 4.350 0.004 0.000 0.194 464 E C 1.962 178.632 176.600 0.116 0.000 0.988 464 E CA 1.032 57.364 56.400 -0.113 0.000 0.811 464 E CB -0.153 29.334 29.700 -0.355 0.000 0.746 464 E HN 0.646 nan 8.360 nan 0.000 0.466 465 E N -0.152 120.143 120.200 0.159 0.000 2.106 465 E HA -0.225 4.127 4.350 0.004 0.000 0.192 465 E C 1.728 178.448 176.600 0.201 0.000 0.984 465 E CA 1.169 57.814 56.400 0.408 0.000 0.806 465 E CB -0.020 29.947 29.700 0.445 0.000 0.750 465 E HN 0.096 nan 8.360 nan 0.000 0.458 466 E N 0.806 121.073 120.200 0.112 0.000 2.152 466 E HA -0.154 4.198 4.350 0.004 0.000 0.192 466 E C 2.035 178.668 176.600 0.055 0.000 0.983 466 E CA 1.059 57.500 56.400 0.068 0.000 0.818 466 E CB -0.096 29.627 29.700 0.038 0.000 0.758 466 E HN 0.184 nan 8.360 nan 0.000 0.467 467 R N -0.397 120.135 120.500 0.053 0.000 2.115 467 R HA 0.015 4.357 4.340 0.004 0.000 0.226 467 R C 1.405 177.737 176.300 0.053 0.000 1.100 467 R CA 1.224 57.348 56.100 0.040 0.000 0.980 467 R CB 0.041 30.354 30.300 0.021 0.000 0.875 467 R HN 0.268 nan 8.270 nan 0.000 0.445 468 L N -0.606 120.670 121.223 0.089 0.000 2.817 468 L HA 0.208 4.550 4.340 0.004 0.000 0.248 468 L C 0.663 177.564 176.870 0.052 0.000 1.133 468 L CA -0.152 54.731 54.840 0.073 0.000 0.935 468 L CB 0.741 42.860 42.059 0.101 0.000 1.266 468 L HN 0.110 nan 8.230 nan 0.000 0.535 469 S N 1.501 117.244 115.700 0.073 0.000 3.631 469 S HA -0.174 4.298 4.470 0.004 0.000 0.366 469 S C -0.013 174.591 174.600 0.007 0.000 0.993 469 S CA 0.738 58.966 58.200 0.048 0.000 1.167 469 S CB -1.416 61.798 63.200 0.024 0.000 0.909 469 S HN 0.486 nan 8.310 nan 0.000 0.478 470 I N -2.359 118.201 120.570 -0.016 0.000 2.865 470 I HA 0.566 4.739 4.170 0.004 0.000 0.302 470 I C 0.625 176.588 176.117 -0.257 0.000 1.140 470 I CA -1.056 60.140 61.300 -0.172 0.000 1.021 470 I CB 1.708 39.526 38.000 -0.304 0.000 1.233 470 I HN -0.011 nan 8.210 nan 0.000 0.427 471 Q N 1.409 121.069 119.800 -0.234 0.000 2.317 471 Q HA 0.184 4.526 4.340 0.004 0.000 0.220 471 Q C 0.033 175.914 176.000 -0.199 0.000 0.873 471 Q CA 0.093 55.837 55.803 -0.097 0.000 0.936 471 Q CB 0.480 29.196 28.738 -0.037 0.000 1.105 471 Q HN 0.616 nan 8.270 nan 0.000 0.520 472 N N 0.405 118.880 118.700 -0.375 0.000 2.521 472 N HA 0.093 4.836 4.740 0.004 0.000 0.236 472 N C -1.127 174.161 175.510 -0.370 0.000 1.067 472 N CA 0.008 52.918 53.050 -0.233 0.000 0.939 472 N CB -0.012 38.389 38.487 -0.144 0.000 1.201 472 N HN 0.013 nan 8.380 nan 0.000 0.511 473 F N 1.011 121.035 119.950 0.123 0.000 2.923 473 F HA 0.122 4.650 4.527 0.003 0.000 0.314 473 F C 2.042 177.892 175.800 0.083 0.000 1.196 473 F CA -0.440 57.606 58.000 0.076 0.000 1.320 473 F CB 0.241 39.276 39.000 0.058 0.000 0.953 473 F HN 0.412 nan 8.300 nan 0.000 0.505 474 S N -0.152 115.655 115.700 0.178 0.000 2.402 474 S HA -0.201 4.271 4.470 0.004 0.000 0.229 474 S C 2.162 176.836 174.600 0.124 0.000 1.021 474 S CA 1.050 59.340 58.200 0.152 0.000 0.974 474 S CB -0.160 63.101 63.200 0.101 0.000 0.800 474 S HN 0.507 nan 8.310 nan 0.000 0.484 475 K N 0.133 120.588 120.400 0.093 0.000 2.097 475 K HA -0.069 4.253 4.320 0.004 0.000 0.206 475 K C 2.110 178.751 176.600 0.067 0.000 1.049 475 K CA 1.414 57.741 56.287 0.068 0.000 0.933 475 K CB -0.272 32.252 32.500 0.040 0.000 0.717 475 K HN 0.443 nan 8.250 nan 0.000 0.442 476 L N 1.088 122.348 121.223 0.062 0.000 2.049 476 L HA -0.028 4.314 4.340 0.004 0.000 0.203 476 L C 1.823 178.750 176.870 0.096 0.000 1.074 476 L CA 1.405 56.215 54.840 -0.051 0.000 0.749 476 L CB -0.384 41.557 42.059 -0.197 0.000 0.907 476 L HN 0.131 nan 8.230 nan 0.000 0.439 477 L N -0.209 121.151 121.223 0.228 0.000 2.450 477 L HA -0.132 4.211 4.340 0.004 0.000 0.224 477 L C 1.360 178.519 176.870 0.482 0.000 1.149 477 L CA 1.087 56.210 54.840 0.472 0.000 0.816 477 L CB -0.705 41.572 42.059 0.364 0.000 0.932 477 L HN 0.432 nan 8.230 nan 0.000 0.449 478 N N -1.329 117.535 118.700 0.274 0.000 2.236 478 N HA -0.038 4.704 4.740 0.004 0.000 0.196 478 N C 0.156 175.800 175.510 0.223 0.000 1.114 478 N CA -0.162 52.999 53.050 0.186 0.000 0.859 478 N CB 0.384 38.934 38.487 0.105 0.000 0.982 478 N HN 0.086 nan 8.380 nan 0.000 0.493 479 D N 0.869 121.441 120.400 0.286 0.000 2.374 479 D HA 0.002 4.645 4.640 0.004 0.000 0.240 479 D C 0.730 177.232 176.300 0.337 0.000 1.229 479 D CA 0.071 54.216 54.000 0.242 0.000 0.895 479 D CB 0.029 40.931 40.800 0.170 0.000 1.046 479 D HN 0.160 nan 8.370 nan 0.000 0.498 480 N N 4.295 123.139 118.700 0.241 0.000 2.091 480 N HA -0.207 4.536 4.740 0.004 0.000 0.193 480 N C 1.457 177.071 175.510 0.172 0.000 1.021 480 N CA 0.912 54.084 53.050 0.204 0.000 0.862 480 N CB 0.191 38.745 38.487 0.111 0.000 1.018 480 N HN 0.394 nan 8.380 nan 0.000 0.429 481 I N 0.873 121.526 120.570 0.139 0.000 2.226 481 I HA -0.204 3.969 4.170 0.004 0.000 0.245 481 I C 2.295 178.473 176.117 0.103 0.000 1.100 481 I CA 0.717 62.078 61.300 0.102 0.000 1.374 481 I CB -1.899 36.154 38.000 0.088 0.000 1.057 481 I HN 0.145 nan 8.210 nan 0.000 0.413 482 F N 2.805 122.736 119.950 -0.032 0.000 2.043 482 F HA -0.285 4.243 4.527 0.002 0.000 0.297 482 F C 2.849 178.588 175.800 -0.102 0.000 1.121 482 F CA 1.951 59.877 58.000 -0.123 0.000 1.199 482 F CB -0.980 37.888 39.000 -0.221 0.000 0.968 482 F HN 0.154 nan 8.300 nan 0.000 0.478 483 H N -0.108 118.823 119.070 -0.232 0.000 2.319 483 H HA -0.190 4.369 4.556 0.004 0.000 0.297 483 H C 2.454 177.656 175.328 -0.210 0.000 1.097 483 H CA 2.075 57.968 56.048 -0.258 0.000 1.285 483 H CB -0.539 29.210 29.762 -0.022 0.000 1.368 483 H HN 0.289 nan 8.280 nan 0.000 0.495 484 M N 0.266 119.863 119.600 -0.006 0.000 2.108 484 M HA -0.126 4.356 4.480 0.004 0.000 0.261 484 M C 2.470 178.748 176.300 -0.037 0.000 1.066 484 M CA 0.958 56.239 55.300 -0.031 0.000 1.107 484 M CB -0.699 31.913 32.600 0.020 0.000 1.356 484 M HN 0.102 nan 8.290 nan 0.000 0.406 485 S N 0.922 116.596 115.700 -0.043 0.000 2.345 485 S HA -0.096 4.376 4.470 0.004 0.000 0.220 485 S C 1.859 176.378 174.600 -0.134 0.000 1.031 485 S CA 0.870 59.049 58.200 -0.035 0.000 0.996 485 S CB -0.481 62.673 63.200 -0.077 0.000 0.882 485 S HN 0.326 nan 8.310 nan 0.000 0.445 486 L N 2.281 123.378 121.223 -0.211 0.000 1.990 486 L HA -0.084 4.258 4.340 0.004 0.000 0.213 486 L C 2.140 178.983 176.870 -0.045 0.000 1.072 486 L CA 1.630 56.392 54.840 -0.129 0.000 0.755 486 L CB -0.746 41.153 42.059 -0.268 0.000 0.889 486 L HN 0.268 nan 8.230 nan 0.000 0.432 487 L N -0.466 120.647 121.223 -0.184 0.000 2.012 487 L HA -0.204 4.139 4.340 0.004 0.000 0.210 487 L C 2.548 179.338 176.870 -0.132 0.000 1.073 487 L CA 2.306 56.924 54.840 -0.369 0.000 0.748 487 L CB -1.379 40.305 42.059 -0.626 0.000 0.891 487 L HN 0.454 nan 8.230 nan 0.000 0.431 488 A N -0.989 121.823 122.820 -0.012 0.000 1.940 488 A HA -0.292 4.030 4.320 0.004 0.000 0.219 488 A C 2.547 180.271 177.584 0.232 0.000 1.176 488 A CA 1.814 53.940 52.037 0.149 0.000 0.631 488 A CB -1.423 17.744 19.000 0.278 0.000 0.814 488 A HN 0.652 nan 8.150 nan 0.000 0.446 489 C N -1.089 118.266 119.300 0.091 0.000 2.446 489 C HA 0.133 4.595 4.460 0.004 0.000 0.277 489 C C 3.241 178.011 174.990 -0.367 0.000 1.275 489 C CA 1.058 59.931 59.018 -0.242 0.000 1.727 489 C CB -1.279 25.861 27.740 -1.000 0.000 2.010 489 C HN 0.683 nan 8.230 nan 0.000 0.486 490 A N 0.157 122.858 122.820 -0.198 0.000 1.877 490 A HA -0.078 4.244 4.320 0.004 0.000 0.216 490 A C 2.134 179.762 177.584 0.074 0.000 1.186 490 A CA 1.687 53.791 52.037 0.112 0.000 0.620 490 A CB -0.739 18.387 19.000 0.210 0.000 0.822 490 A HN 0.649 nan 8.150 nan 0.000 0.443 491 L N -0.822 120.421 121.223 0.034 0.000 2.131 491 L HA -0.182 4.160 4.340 0.004 0.000 0.210 491 L C 2.619 179.616 176.870 0.211 0.000 1.092 491 L CA 1.535 56.425 54.840 0.084 0.000 0.759 491 L CB -0.379 41.724 42.059 0.075 0.000 0.903 491 L HN 0.445 nan 8.230 nan 0.000 0.435 492 E N 0.237 120.562 120.200 0.208 0.000 2.072 492 E HA -0.148 4.205 4.350 0.004 0.000 0.191 492 E C 2.105 178.836 176.600 0.219 0.000 0.985 492 E CA 1.200 57.765 56.400 0.275 0.000 0.801 492 E CB -0.162 29.728 29.700 0.317 0.000 0.750 492 E HN 0.189 nan 8.360 nan 0.000 0.452 493 V N -0.046 119.962 119.914 0.156 0.000 2.295 493 V HA -0.253 3.869 4.120 0.004 0.000 0.246 493 V C 2.422 178.572 176.094 0.093 0.000 1.049 493 V CA 1.685 64.070 62.300 0.142 0.000 1.024 493 V CB -0.521 31.418 31.823 0.193 0.000 0.648 493 V HN 0.177 nan 8.190 nan 0.000 0.447 494 V N -0.748 119.242 119.914 0.127 0.000 2.307 494 V HA -0.269 3.853 4.120 0.004 0.000 0.245 494 V C 2.517 178.757 176.094 0.243 0.000 1.045 494 V CA 1.849 64.242 62.300 0.155 0.000 1.024 494 V CB -0.707 31.229 31.823 0.189 0.000 0.651 494 V HN 0.382 nan 8.190 nan 0.000 0.449 495 M N 0.392 120.162 119.600 0.282 0.000 2.108 495 M HA -0.134 4.348 4.480 0.004 0.000 0.261 495 M C 2.397 178.781 176.300 0.141 0.000 1.066 495 M CA 2.317 57.791 55.300 0.290 0.000 1.107 495 M CB -1.691 31.107 32.600 0.329 0.000 1.356 495 M HN 0.415 nan 8.290 nan 0.000 0.406 496 A N -0.801 122.044 122.820 0.042 0.000 1.898 496 A HA -0.144 4.178 4.320 0.004 0.000 0.216 496 A C 2.364 179.860 177.584 -0.146 0.000 1.181 496 A CA 2.272 54.207 52.037 -0.170 0.000 0.620 496 A CB -1.260 17.475 19.000 -0.441 0.000 0.819 496 A HN 0.473 nan 8.150 nan 0.000 0.442 497 T N -2.123 112.347 114.554 -0.140 0.000 2.897 497 T HA -0.144 4.208 4.350 0.004 0.000 0.271 497 T C 0.827 175.294 174.700 -0.389 0.000 1.084 497 T CA 1.469 63.403 62.100 -0.276 0.000 1.123 497 T CB -0.377 68.271 68.868 -0.366 0.000 0.865 497 T HN 0.530 nan 8.240 nan 0.000 0.496 498 Y N 0.147 120.451 120.300 0.007 0.000 2.584 498 Y HA 0.459 5.011 4.550 0.004 0.000 0.254 498 Y C 2.174 178.064 175.900 -0.017 0.000 1.177 498 Y CA -0.563 57.545 58.100 0.013 0.000 1.216 498 Y CB -0.049 38.444 38.460 0.055 0.000 1.172 498 Y HN 0.112 nan 8.280 nan 0.000 0.529 499 S N 0.494 116.219 115.700 0.042 0.000 2.555 499 S HA -0.014 4.458 4.470 0.004 0.000 0.230 499 S C 1.105 175.703 174.600 -0.002 0.000 0.978 499 S CA 0.631 58.825 58.200 -0.012 0.000 0.934 499 S CB -0.067 63.083 63.200 -0.083 0.000 0.766 499 S HN 0.183 nan 8.310 nan 0.000 0.533 500 R N 0.807 121.320 120.500 0.021 0.000 2.989 500 R HA 0.412 4.754 4.340 0.004 0.000 0.340 500 R C 0.117 176.460 176.300 0.071 0.000 1.205 500 R CA 0.028 56.142 56.100 0.023 0.000 1.235 500 R CB -0.137 30.162 30.300 -0.002 0.000 1.394 500 R HN 0.326 nan 8.270 nan 0.000 0.598 501 S N -1.366 114.391 115.700 0.094 0.000 5.461 501 S HA 0.115 4.587 4.470 0.004 0.000 0.132 501 S C 0.357 174.990 174.600 0.054 0.000 1.056 501 S CA 0.258 58.529 58.200 0.118 0.000 1.361 501 S CB 0.392 63.751 63.200 0.266 0.000 2.077 501 S HN 0.217 nan 8.310 nan 0.000 0.692 511 D N 2.416 122.690 120.400 -0.211 0.000 2.518 511 D HA 0.352 4.994 4.640 0.004 0.000 0.230 511 D C 0.197 176.335 176.300 -0.269 0.000 1.138 511 D CA -0.342 53.555 54.000 -0.173 0.000 0.964 511 D CB -0.195 40.546 40.800 -0.098 0.000 1.011 511 D HN 0.439 nan 8.370 nan 0.000 0.517 512 L N 2.367 123.369 121.223 -0.368 0.000 2.959 512 L HA 0.269 4.611 4.340 0.004 0.000 0.236 512 L C 0.948 177.743 176.870 -0.124 0.000 1.296 512 L CA -0.625 53.860 54.840 -0.590 0.000 1.047 512 L CB 0.229 41.640 42.059 -1.080 0.000 1.395 512 L HN 0.235 nan 8.230 nan 0.000 0.492 513 S N 0.162 115.876 115.700 0.023 0.000 2.687 513 S HA -0.081 4.391 4.470 0.004 0.000 0.248 513 S C 1.232 175.992 174.600 0.267 0.000 1.390 513 S CA -0.033 58.253 58.200 0.143 0.000 0.963 513 S CB 0.466 63.740 63.200 0.124 0.000 0.957 513 S HN 0.431 nan 8.310 nan 0.000 0.584 514 F N 3.360 123.414 119.950 0.172 0.000 2.011 514 F HA 0.028 4.557 4.527 0.003 0.000 0.296 514 F C -1.033 174.804 175.800 0.061 0.000 1.144 514 F CA 1.719 59.802 58.000 0.137 0.000 1.185 514 F CB -2.201 36.833 39.000 0.056 0.000 0.961 514 F HN 0.449 nan 8.300 nan 0.000 0.485 515 P HA -0.264 nan 4.420 nan 0.000 0.218 515 P C 1.320 178.377 177.300 -0.405 0.000 1.152 515 P CA 2.367 64.926 63.100 -0.901 0.000 0.857 515 P CB -0.581 30.832 31.700 -0.478 0.000 0.787 516 W N 0.465 121.603 121.300 -0.270 0.000 2.280 516 W HA -0.303 4.360 4.660 0.006 0.000 0.332 516 W C 2.052 178.490 176.519 -0.135 0.000 1.300 516 W CA 1.697 58.945 57.345 -0.160 0.000 1.274 516 W CB -1.281 28.122 29.460 -0.094 0.000 1.141 516 W HN -0.112 nan 8.180 nan 0.000 0.474 517 I N 0.511 121.070 120.570 -0.019 0.000 2.335 517 I HA -0.299 3.873 4.170 0.004 0.000 0.251 517 I C 2.276 178.226 176.117 -0.278 0.000 1.129 517 I CA 1.723 62.945 61.300 -0.130 0.000 1.402 517 I CB -0.742 37.367 38.000 0.183 0.000 1.069 517 I HN 0.104 nan 8.210 nan 0.000 0.424 518 L N -0.041 120.974 121.223 -0.347 0.000 2.141 518 L HA -0.170 4.172 4.340 0.004 0.000 0.209 518 L C 2.089 178.797 176.870 -0.271 0.000 1.094 518 L CA 1.056 55.710 54.840 -0.310 0.000 0.763 518 L CB -0.926 40.893 42.059 -0.401 0.000 0.908 518 L HN 0.324 nan 8.230 nan 0.000 0.437 519 N N -0.240 118.254 118.700 -0.344 0.000 2.250 519 N HA -0.087 4.655 4.740 0.004 0.000 0.181 519 N C 1.955 177.258 175.510 -0.344 0.000 1.017 519 N CA 0.866 53.733 53.050 -0.305 0.000 0.866 519 N CB -0.139 38.164 38.487 -0.306 0.000 0.985 519 N HN 0.087 nan 8.380 nan 0.000 0.429 520 V N 1.336 120.933 119.914 -0.529 0.000 2.287 520 V HA -0.180 3.942 4.120 0.004 0.000 0.248 520 V C 1.820 177.768 176.094 -0.243 0.000 1.053 520 V CA 1.353 63.354 62.300 -0.498 0.000 1.027 520 V CB -0.284 31.092 31.823 -0.745 0.000 0.646 520 V HN 0.162 nan 8.190 nan 0.000 0.447 521 L N 0.189 121.301 121.223 -0.185 0.000 2.591 521 L HA 0.251 4.593 4.340 0.004 0.000 0.228 521 L C 1.125 177.952 176.870 -0.072 0.000 1.133 521 L CA 0.498 55.287 54.840 -0.086 0.000 0.880 521 L CB -1.578 40.458 42.059 -0.038 0.000 1.033 521 L HN 0.566 nan 8.230 nan 0.000 0.450 522 N N 0.290 118.929 118.700 -0.102 0.000 2.721 522 N HA -0.265 4.477 4.740 0.004 0.000 0.249 522 N C -0.329 175.157 175.510 -0.040 0.000 1.072 522 N CA 0.458 53.465 53.050 -0.072 0.000 0.710 522 N CB -1.078 37.379 38.487 -0.051 0.000 0.993 522 N HN 0.317 nan 8.380 nan 0.000 0.547 523 L N 0.441 121.637 121.223 -0.045 0.000 2.307 523 L HA 0.329 4.671 4.340 0.004 0.000 0.282 523 L C 0.298 177.170 176.870 0.003 0.000 1.051 523 L CA -0.727 54.114 54.840 0.002 0.000 0.804 523 L CB 0.678 42.754 42.059 0.029 0.000 1.197 523 L HN 0.018 nan 8.230 nan 0.000 0.431 524 K N 3.625 124.055 120.400 0.050 0.000 2.276 524 K HA 0.220 4.543 4.320 0.004 0.000 0.283 524 K C 0.764 177.438 176.600 0.123 0.000 1.044 524 K CA 0.026 56.352 56.287 0.066 0.000 0.944 524 K CB 1.627 34.180 32.500 0.088 0.000 1.012 524 K HN 0.756 nan 8.250 nan 0.000 0.472 525 A N 3.534 126.418 122.820 0.105 0.000 1.915 525 A HA -0.259 4.063 4.320 0.004 0.000 0.220 525 A C 1.871 179.633 177.584 0.296 0.000 1.198 525 A CA 1.852 54.008 52.037 0.200 0.000 0.647 525 A CB -0.741 18.359 19.000 0.166 0.000 0.825 525 A HN 0.796 nan 8.150 nan 0.000 0.456 526 F N 0.934 120.921 119.950 0.060 0.000 2.171 526 F HA -0.177 4.351 4.527 0.003 0.000 0.300 526 F C 1.813 177.720 175.800 0.179 0.000 1.090 526 F CA 2.063 60.074 58.000 0.018 0.000 1.293 526 F CB -0.136 38.693 39.000 -0.284 0.000 1.013 526 F HN 0.256 nan 8.300 nan 0.000 0.486 527 D N -0.228 120.210 120.400 0.065 0.000 2.123 527 D HA -0.188 4.454 4.640 0.004 0.000 0.200 527 D C 2.127 178.390 176.300 -0.060 0.000 0.976 527 D CA 1.293 55.269 54.000 -0.041 0.000 0.831 527 D CB -0.738 40.109 40.800 0.077 0.000 0.974 527 D HN 0.365 nan 8.370 nan 0.000 0.469 528 F N 1.514 121.430 119.950 -0.056 0.000 2.043 528 F HA -0.354 4.174 4.527 0.003 0.000 0.297 528 F C 2.507 178.232 175.800 -0.125 0.000 1.121 528 F CA 1.840 59.815 58.000 -0.043 0.000 1.199 528 F CB -0.800 38.251 39.000 0.085 0.000 0.968 528 F HN 0.028 nan 8.300 nan 0.000 0.478 529 Y N 1.588 121.888 120.300 0.001 0.000 2.173 529 Y HA -0.332 4.220 4.550 0.004 0.000 0.282 529 Y C 1.988 177.726 175.900 -0.269 0.000 1.192 529 Y CA 2.246 60.266 58.100 -0.135 0.000 1.176 529 Y CB -1.179 37.270 38.460 -0.018 0.000 0.969 529 Y HN 0.133 nan 8.280 nan 0.000 0.519 530 K N -0.088 119.452 120.400 -1.433 0.000 2.442 530 K HA -0.102 4.220 4.320 0.004 0.000 0.199 530 K C 1.915 178.138 176.600 -0.629 0.000 1.044 530 K CA 1.099 56.651 56.287 -1.225 0.000 0.941 530 K CB -0.171 31.879 32.500 -0.750 0.000 0.759 530 K HN 0.440 nan 8.250 nan 0.000 0.472 531 V N 0.742 120.332 119.914 -0.540 0.000 3.263 531 V HA -0.027 4.095 4.120 0.004 0.000 0.248 531 V C 1.688 177.616 176.094 -0.278 0.000 1.145 531 V CA 0.355 62.459 62.300 -0.326 0.000 1.107 531 V CB 0.014 31.652 31.823 -0.309 0.000 0.797 531 V HN 0.178 nan 8.190 nan 0.000 0.467 532 I N 0.542 120.858 120.570 -0.424 0.000 2.091 532 I HA -0.360 3.812 4.170 0.004 0.000 0.240 532 I C 2.451 178.520 176.117 -0.079 0.000 1.046 532 I CA 2.655 63.788 61.300 -0.278 0.000 1.306 532 I CB -0.580 37.253 38.000 -0.278 0.000 1.018 532 I HN 0.452 nan 8.210 nan 0.000 0.404 533 E N 0.931 121.079 120.200 -0.088 0.000 2.038 533 E HA -0.216 4.136 4.350 0.004 0.000 0.195 533 E C 2.285 178.875 176.600 -0.016 0.000 1.000 533 E CA 1.906 58.287 56.400 -0.032 0.000 0.803 533 E CB 0.053 29.738 29.700 -0.026 0.000 0.750 533 E HN 0.367 nan 8.360 nan 0.000 0.448 534 S N -0.154 115.525 115.700 -0.036 0.000 2.399 534 S HA -0.134 4.338 4.470 0.004 0.000 0.231 534 S C 1.441 176.048 174.600 0.012 0.000 1.022 534 S CA 0.970 59.154 58.200 -0.026 0.000 0.983 534 S CB -0.320 62.852 63.200 -0.046 0.000 0.803 534 S HN 0.371 nan 8.310 nan 0.000 0.480 535 F N 1.853 121.737 119.950 -0.110 0.000 2.187 535 F HA 0.118 4.647 4.527 0.003 0.000 0.295 535 F C 1.756 177.511 175.800 -0.075 0.000 1.091 535 F CA 0.838 58.782 58.000 -0.094 0.000 1.308 535 F CB -0.234 38.689 39.000 -0.129 0.000 1.030 535 F HN 0.091 nan 8.300 nan 0.000 0.487 536 I N 0.478 121.148 120.570 0.167 0.000 2.226 536 I HA -0.286 3.886 4.170 0.004 0.000 0.245 536 I C 2.029 178.123 176.117 -0.038 0.000 1.100 536 I CA 1.422 62.767 61.300 0.074 0.000 1.374 536 I CB -0.462 37.578 38.000 0.067 0.000 1.057 536 I HN 0.050 nan 8.210 nan 0.000 0.413 537 K N 0.694 121.070 120.400 -0.041 0.000 2.486 537 K HA 0.060 4.382 4.320 0.004 0.000 0.194 537 K C 1.708 178.249 176.600 -0.098 0.000 1.033 537 K CA 0.825 57.077 56.287 -0.059 0.000 1.004 537 K CB 0.099 32.574 32.500 -0.041 0.000 0.798 537 K HN 0.285 nan 8.250 nan 0.000 0.495 538 A N 0.959 123.686 122.820 -0.155 0.000 2.267 538 A HA 0.015 4.337 4.320 0.004 0.000 0.213 538 A C 0.447 177.890 177.584 -0.234 0.000 1.192 538 A CA 0.268 52.191 52.037 -0.190 0.000 0.851 538 A CB 0.340 19.212 19.000 -0.214 0.000 0.881 538 A HN 0.040 nan 8.150 nan 0.000 0.494 539 E N -0.129 119.915 120.200 -0.260 0.000 2.795 539 E HA 0.451 4.804 4.350 0.004 0.000 0.226 539 E C 0.919 177.440 176.600 -0.132 0.000 1.088 539 E CA -0.027 56.232 56.400 -0.235 0.000 0.812 539 E CB 0.188 29.672 29.700 -0.360 0.000 1.328 539 E HN 0.140 nan 8.360 nan 0.000 0.410 540 G N 2.765 111.507 108.800 -0.097 0.000 2.625 540 G HA2 -0.200 3.763 3.960 0.004 0.000 0.214 540 G HA3 -0.200 3.763 3.960 0.004 0.000 0.214 540 G C 0.887 175.758 174.900 -0.047 0.000 1.132 540 G CA 0.155 45.219 45.100 -0.061 0.000 0.782 540 G HN 0.473 nan 8.290 nan 0.000 0.538 541 N N -0.525 118.143 118.700 -0.054 0.000 2.270 541 N HA 0.259 5.002 4.740 0.004 0.000 0.198 541 N C 0.370 175.864 175.510 -0.027 0.000 1.117 541 N CA -0.485 52.543 53.050 -0.037 0.000 0.845 541 N CB 0.384 38.848 38.487 -0.038 0.000 0.980 541 N HN 0.200 nan 8.380 nan 0.000 0.486 542 L N 1.312 122.520 121.223 -0.026 0.000 2.483 542 L HA 0.045 4.387 4.340 0.004 0.000 0.275 542 L C 1.030 177.902 176.870 0.003 0.000 1.220 542 L CA 0.087 54.928 54.840 0.001 0.000 0.833 542 L CB 0.348 42.421 42.059 0.023 0.000 1.102 542 L HN 0.220 nan 8.230 nan 0.000 0.490 543 T N -0.802 113.757 114.554 0.009 0.000 2.899 543 T HA 0.269 4.621 4.350 0.004 0.000 0.284 543 T C 1.104 175.813 174.700 0.015 0.000 1.004 543 T CA -0.756 61.347 62.100 0.005 0.000 1.043 543 T CB 1.359 70.225 68.868 -0.003 0.000 1.013 543 T HN 0.515 nan 8.240 nan 0.000 0.518 544 R N 0.639 121.147 120.500 0.013 0.000 2.083 544 R HA -0.139 4.203 4.340 0.004 0.000 0.237 544 R C 2.315 178.632 176.300 0.027 0.000 1.137 544 R CA 2.077 58.188 56.100 0.019 0.000 0.951 544 R CB -0.396 29.913 30.300 0.015 0.000 0.851 544 R HN 0.768 nan 8.270 nan 0.000 0.434 545 E N 0.066 120.279 120.200 0.022 0.000 2.130 545 E HA -0.232 4.121 4.350 0.004 0.000 0.196 545 E C 1.693 178.320 176.600 0.046 0.000 0.998 545 E CA 1.342 57.758 56.400 0.026 0.000 0.806 545 E CB -0.155 29.549 29.700 0.007 0.000 0.738 545 E HN 0.156 nan 8.360 nan 0.000 0.459 546 M N -0.206 119.420 119.600 0.043 0.000 2.287 546 M HA 0.126 4.609 4.480 0.004 0.000 0.266 546 M C 1.754 178.113 176.300 0.099 0.000 1.079 546 M CA 1.152 56.496 55.300 0.074 0.000 1.146 546 M CB 0.040 32.673 32.600 0.056 0.000 1.374 546 M HN 0.065 nan 8.290 nan 0.000 0.435 547 I N -0.656 119.953 120.570 0.065 0.000 2.286 547 I HA -0.285 3.888 4.170 0.004 0.000 0.248 547 I C 2.311 178.444 176.117 0.027 0.000 1.115 547 I CA 0.890 62.219 61.300 0.049 0.000 1.392 547 I CB -0.601 37.418 38.000 0.032 0.000 1.065 547 I HN 0.199 nan 8.210 nan 0.000 0.418 548 K N 0.354 120.778 120.400 0.040 0.000 2.057 548 K HA -0.228 4.095 4.320 0.004 0.000 0.207 548 K C 2.124 178.738 176.600 0.023 0.000 1.049 548 K CA 1.526 57.830 56.287 0.028 0.000 0.931 548 K CB -0.613 31.916 32.500 0.049 0.000 0.714 548 K HN 0.460 nan 8.250 nan 0.000 0.440 549 H N 0.473 119.529 119.070 -0.023 0.000 2.321 549 H HA -0.059 4.500 4.556 0.004 0.000 0.300 549 H C 2.078 177.355 175.328 -0.084 0.000 1.087 549 H CA 1.502 57.530 56.048 -0.033 0.000 1.319 549 H CB 0.093 29.851 29.762 -0.007 0.000 1.379 549 H HN 0.081 nan 8.280 nan 0.000 0.501 550 L N 0.702 121.849 121.223 -0.127 0.000 2.131 550 L HA -0.143 4.199 4.340 0.004 0.000 0.210 550 L C 2.697 179.402 176.870 -0.275 0.000 1.092 550 L CA 0.822 55.532 54.840 -0.217 0.000 0.759 550 L CB -0.270 41.751 42.059 -0.065 0.000 0.903 550 L HN 0.263 nan 8.230 nan 0.000 0.435 551 E N 0.064 120.125 120.200 -0.232 0.000 2.077 551 E HA -0.235 4.117 4.350 0.004 0.000 0.193 551 E C 2.182 178.425 176.600 -0.595 0.000 0.989 551 E CA 0.996 57.183 56.400 -0.355 0.000 0.800 551 E CB -0.212 29.345 29.700 -0.238 0.000 0.746 551 E HN 0.233 nan 8.360 nan 0.000 0.452 552 R N 1.091 121.361 120.500 -0.383 0.000 2.066 552 R HA -0.057 4.285 4.340 0.004 0.000 0.232 552 R C 2.416 178.549 176.300 -0.279 0.000 1.131 552 R CA 1.575 57.514 56.100 -0.268 0.000 0.955 552 R CB -1.170 29.063 30.300 -0.112 0.000 0.851 552 R HN 0.189 nan 8.270 nan 0.000 0.432 553 C N 0.650 119.658 119.300 -0.487 0.000 2.376 553 C HA -0.132 4.330 4.460 0.004 0.000 0.275 553 C C 2.524 177.311 174.990 -0.339 0.000 1.200 553 C CA 1.377 59.962 59.018 -0.721 0.000 1.756 553 C CB -0.998 25.956 27.740 -1.310 0.000 2.050 553 C HN 0.654 nan 8.230 nan 0.000 0.460 554 E N -0.449 119.607 120.200 -0.241 0.000 2.118 554 E HA -0.242 4.111 4.350 0.004 0.000 0.195 554 E C 1.889 178.559 176.600 0.117 0.000 0.992 554 E CA 1.348 57.740 56.400 -0.014 0.000 0.804 554 E CB -0.101 29.573 29.700 -0.044 0.000 0.741 554 E HN 0.719 nan 8.360 nan 0.000 0.458 555 H N 0.131 119.207 119.070 0.010 0.000 2.363 555 H HA 0.022 4.580 4.556 0.004 0.000 0.301 555 H C 2.170 177.529 175.328 0.051 0.000 1.074 555 H CA 1.110 57.165 56.048 0.012 0.000 1.354 555 H CB -0.212 29.545 29.762 -0.008 0.000 1.397 555 H HN 0.141 nan 8.280 nan 0.000 0.516 556 R N 0.147 120.770 120.500 0.205 0.000 2.091 556 R HA -0.092 4.251 4.340 0.004 0.000 0.238 556 R C 2.426 178.872 176.300 0.243 0.000 1.136 556 R CA 1.418 57.654 56.100 0.228 0.000 0.959 556 R CB -0.313 30.157 30.300 0.284 0.000 0.856 556 R HN 0.262 nan 8.270 nan 0.000 0.437 557 I N 0.356 121.095 120.570 0.283 0.000 2.286 557 I HA -0.286 3.887 4.170 0.004 0.000 0.248 557 I C 2.268 178.554 176.117 0.282 0.000 1.115 557 I CA 0.993 62.476 61.300 0.305 0.000 1.392 557 I CB -0.143 38.073 38.000 0.360 0.000 1.065 557 I HN 0.179 nan 8.210 nan 0.000 0.418 558 M N 0.333 120.067 119.600 0.224 0.000 2.132 558 M HA -0.170 4.312 4.480 0.004 0.000 0.263 558 M C 2.286 178.737 176.300 0.251 0.000 1.065 558 M CA 1.696 57.097 55.300 0.169 0.000 1.122 558 M CB -1.151 31.464 32.600 0.025 0.000 1.365 558 M HN 0.382 nan 8.290 nan 0.000 0.411 559 E N -0.048 120.209 120.200 0.095 0.000 2.152 559 E HA -0.113 4.239 4.350 0.004 0.000 0.192 559 E C 1.554 177.974 176.600 -0.300 0.000 0.983 559 E CA 1.876 58.179 56.400 -0.161 0.000 0.818 559 E CB -0.029 29.526 29.700 -0.242 0.000 0.758 559 E HN 0.537 nan 8.360 nan 0.000 0.467 560 S N -0.539 115.181 115.700 0.033 0.000 2.961 560 S HA 0.104 4.576 4.470 0.004 0.000 0.253 560 S C 1.793 176.575 174.600 0.303 0.000 1.029 560 S CA -0.153 58.144 58.200 0.162 0.000 1.087 560 S CB -0.697 62.511 63.200 0.013 0.000 0.932 560 S HN 0.154 nan 8.310 nan 0.000 0.418 561 L N 2.167 123.529 121.223 0.231 0.000 2.043 561 L HA -0.012 4.331 4.340 0.004 0.000 0.212 561 L C 2.930 179.889 176.870 0.149 0.000 1.075 561 L CA 1.818 56.768 54.840 0.184 0.000 0.752 561 L CB -0.710 41.456 42.059 0.177 0.000 0.891 561 L HN 0.607 nan 8.230 nan 0.000 0.432 562 A N -1.685 121.202 122.820 0.112 0.000 2.206 562 A HA -0.108 4.214 4.320 0.004 0.000 0.211 562 A C 1.421 178.743 177.584 -0.438 0.000 1.158 562 A CA 0.345 52.284 52.037 -0.165 0.000 0.761 562 A CB -0.629 18.214 19.000 -0.261 0.000 0.801 562 A HN 0.574 nan 8.150 nan 0.000 0.473 563 W N -0.283 121.055 121.300 0.063 0.000 3.220 563 W HA 0.393 5.057 4.660 0.006 0.000 0.328 563 W C 0.206 176.975 176.519 0.417 0.000 1.205 563 W CA -0.563 56.885 57.345 0.173 0.000 1.773 563 W CB -0.142 29.444 29.460 0.210 0.000 1.086 563 W HN 0.002 nan 8.180 nan 0.000 0.622 564 L N 0.716 122.184 121.223 0.408 0.000 2.483 564 L HA -0.020 4.322 4.340 0.004 0.000 0.275 564 L C 1.763 178.859 176.870 0.377 0.000 1.220 564 L CA 0.074 55.104 54.840 0.317 0.000 0.833 564 L CB 0.581 42.750 42.059 0.185 0.000 1.102 564 L HN -0.144 nan 8.230 nan 0.000 0.490 565 S N 0.381 116.196 115.700 0.192 0.000 2.419 565 S HA -0.149 4.324 4.470 0.004 0.000 0.235 565 S C 1.172 175.851 174.600 0.132 0.000 1.019 565 S CA 1.402 59.648 58.200 0.076 0.000 0.982 565 S CB -0.313 62.881 63.200 -0.010 0.000 0.789 565 S HN 0.865 nan 8.310 nan 0.000 0.490 566 D N 0.581 121.054 120.400 0.122 0.000 2.319 566 D HA 0.079 4.721 4.640 0.004 0.000 0.230 566 D C 0.260 176.612 176.300 0.086 0.000 1.094 566 D CA 0.041 54.092 54.000 0.084 0.000 0.856 566 D CB -0.208 40.623 40.800 0.052 0.000 0.915 566 D HN 0.106 nan 8.370 nan 0.000 0.517 567 S N 1.460 117.242 115.700 0.137 0.000 2.475 567 S HA 0.251 4.723 4.470 0.004 0.000 0.281 567 S C -1.423 173.100 174.600 -0.127 0.000 1.198 567 S CA -1.422 56.771 58.200 -0.012 0.000 1.063 567 S CB 1.397 64.514 63.200 -0.139 0.000 0.972 567 S HN -0.089 nan 8.310 nan 0.000 0.486 568 P HA -0.140 nan 4.420 nan 0.000 0.222 568 P C 1.700 178.659 177.300 -0.568 0.000 1.142 568 P CA 0.572 63.524 63.100 -0.248 0.000 0.788 568 P CB 0.049 31.686 31.700 -0.106 0.000 0.767 569 L N -1.221 119.379 121.223 -1.039 0.000 1.997 569 L HA -0.224 4.119 4.340 0.004 0.000 0.216 569 L C 2.460 178.785 176.870 -0.909 0.000 1.074 569 L CA 2.087 56.079 54.840 -1.413 0.000 0.763 569 L CB -0.804 40.174 42.059 -1.803 0.000 0.890 569 L HN -0.088 nan 8.230 nan 0.000 0.434 570 F N 0.299 120.011 119.950 -0.396 0.000 2.154 570 F HA -0.278 4.251 4.527 0.003 0.000 0.301 570 F C 2.383 178.069 175.800 -0.190 0.000 1.087 570 F CA 1.548 59.412 58.000 -0.226 0.000 1.274 570 F CB -0.737 38.211 39.000 -0.086 0.000 1.009 570 F HN 0.208 nan 8.300 nan 0.000 0.485 571 D N -0.460 119.911 120.400 -0.049 0.000 2.194 571 D HA -0.072 4.570 4.640 0.004 0.000 0.204 571 D C 2.292 178.531 176.300 -0.102 0.000 0.964 571 D CA 0.508 54.482 54.000 -0.044 0.000 0.846 571 D CB -0.310 40.471 40.800 -0.032 0.000 0.962 571 D HN 0.109 nan 8.370 nan 0.000 0.490 572 L N 0.676 121.776 121.223 -0.206 0.000 2.046 572 L HA -0.062 4.281 4.340 0.004 0.000 0.208 572 L C 2.151 178.919 176.870 -0.171 0.000 1.077 572 L CA 1.224 55.942 54.840 -0.203 0.000 0.747 572 L CB -0.347 41.498 42.059 -0.357 0.000 0.896 572 L HN 0.022 nan 8.230 nan 0.000 0.432 573 I N -1.217 119.207 120.570 -0.243 0.000 2.252 573 I HA -0.252 3.920 4.170 0.004 0.000 0.245 573 I C 2.523 178.545 176.117 -0.159 0.000 1.102 573 I CA 0.833 61.985 61.300 -0.246 0.000 1.385 573 I CB -0.487 37.236 38.000 -0.462 0.000 1.064 573 I HN 0.210 nan 8.210 nan 0.000 0.414 574 K N 1.156 121.498 120.400 -0.096 0.000 2.020 574 K HA -0.243 4.080 4.320 0.004 0.000 0.212 574 K C 2.073 178.671 176.600 -0.004 0.000 1.050 574 K CA 1.902 58.185 56.287 -0.006 0.000 0.929 574 K CB -0.330 32.186 32.500 0.027 0.000 0.714 574 K HN 0.417 nan 8.250 nan 0.000 0.443 575 Q N -0.200 119.588 119.800 -0.020 0.000 2.030 575 Q HA -0.149 4.194 4.340 0.004 0.000 0.204 575 Q C 2.302 178.299 176.000 -0.004 0.000 0.986 575 Q CA 1.905 57.703 55.803 -0.008 0.000 0.843 575 Q CB -0.242 28.488 28.738 -0.014 0.000 0.904 575 Q HN 0.267 nan 8.270 nan 0.000 0.420 576 S N 0.373 116.061 115.700 -0.019 0.000 2.351 576 S HA -0.146 4.326 4.470 0.004 0.000 0.220 576 S C 1.667 176.270 174.600 0.005 0.000 1.035 576 S CA 1.140 59.335 58.200 -0.009 0.000 1.031 576 S CB -0.026 63.161 63.200 -0.021 0.000 0.928 576 S HN 0.152 nan 8.310 nan 0.000 0.433 577 K N 0.915 121.320 120.400 0.008 0.000 2.589 577 K HA -0.009 4.314 4.320 0.004 0.000 0.195 577 K C 1.390 178.017 176.600 0.046 0.000 1.042 577 K CA 0.850 57.164 56.287 0.046 0.000 0.940 577 K CB -0.700 31.856 32.500 0.094 0.000 0.776 577 K HN 0.481 nan 8.250 nan 0.000 0.487 578 T N -0.590 113.983 114.554 0.031 0.000 3.330 578 T HA 0.059 4.412 4.350 0.004 0.000 0.185 578 T C 0.182 174.895 174.700 0.022 0.000 0.874 578 T CA -0.486 61.631 62.100 0.029 0.000 1.268 578 T CB -0.045 68.839 68.868 0.028 0.000 1.866 578 T HN -0.048 nan 8.240 nan 0.000 0.395 579 R N 3.270 123.781 120.500 0.018 0.000 2.842 579 R HA 0.033 4.375 4.340 0.004 0.000 0.260 579 R C -0.280 176.030 176.300 0.015 0.000 1.495 579 R CA 0.223 56.333 56.100 0.015 0.000 1.024 579 R CB -1.184 29.124 30.300 0.013 0.000 1.147 579 R HN 0.410 nan 8.270 nan 0.000 0.553 580 E N 1.852 122.063 120.200 0.017 0.000 2.436 580 E HA 0.198 4.550 4.350 0.004 0.000 0.262 580 E C 0.825 177.435 176.600 0.017 0.000 1.063 580 E CA 0.770 57.181 56.400 0.018 0.000 0.944 580 E CB 0.364 30.075 29.700 0.019 0.000 0.950 580 E HN 0.804 nan 8.360 nan 0.000 0.444 644 S N 0.675 116.399 115.700 0.039 0.000 3.590 644 S HA -0.158 4.314 4.470 0.004 0.000 0.527 644 S C 0.797 175.446 174.600 0.082 0.000 0.745 644 S CA 1.090 59.323 58.200 0.055 0.000 1.392 644 S CB -1.139 62.088 63.200 0.045 0.000 0.906 644 S HN 0.779 nan 8.310 nan 0.000 0.760 645 T N 2.072 116.671 114.554 0.074 0.000 2.803 645 T HA -0.146 4.206 4.350 0.004 0.000 0.269 645 T C 1.994 176.768 174.700 0.123 0.000 1.052 645 T CA 2.576 64.725 62.100 0.083 0.000 1.136 645 T CB -0.479 68.422 68.868 0.055 0.000 0.864 645 T HN 1.232 nan 8.240 nan 0.000 0.467 646 S N 0.942 116.729 115.700 0.145 0.000 2.387 646 S HA -0.003 4.470 4.470 0.004 0.000 0.226 646 S C 1.972 176.781 174.600 0.350 0.000 1.026 646 S CA 0.973 59.307 58.200 0.224 0.000 0.972 646 S CB -0.768 62.562 63.200 0.215 0.000 0.814 646 S HN 0.443 nan 8.310 nan 0.000 0.477 647 L N 3.192 124.583 121.223 0.279 0.000 2.017 647 L HA -0.095 4.248 4.340 0.004 0.000 0.208 647 L C 2.527 179.612 176.870 0.358 0.000 1.073 647 L CA 2.364 57.370 54.840 0.278 0.000 0.745 647 L CB -1.207 40.937 42.059 0.141 0.000 0.894 647 L HN 0.509 nan 8.230 nan 0.000 0.432 648 S N -0.495 115.355 115.700 0.251 0.000 2.368 648 S HA -0.218 4.254 4.470 0.004 0.000 0.225 648 S C 1.972 176.703 174.600 0.218 0.000 1.030 648 S CA 1.382 59.712 58.200 0.217 0.000 0.999 648 S CB -1.193 62.091 63.200 0.140 0.000 0.844 648 S HN 0.432 nan 8.310 nan 0.000 0.459 649 L N 0.836 122.193 121.223 0.224 0.000 2.093 649 L HA 0.179 4.522 4.340 0.004 0.000 0.208 649 L C 2.060 179.062 176.870 0.220 0.000 1.085 649 L CA 1.412 56.377 54.840 0.208 0.000 0.755 649 L CB -1.139 41.046 42.059 0.210 0.000 0.904 649 L HN 0.304 nan 8.230 nan 0.000 0.435 650 F N -1.045 118.975 119.950 0.116 0.000 2.134 650 F HA -0.247 4.283 4.527 0.005 0.000 0.299 650 F C 2.088 177.767 175.800 -0.202 0.000 1.097 650 F CA 1.644 59.569 58.000 -0.125 0.000 1.264 650 F CB -0.480 38.436 39.000 -0.140 0.000 1.001 650 F HN 0.137 nan 8.300 nan 0.000 0.479 651 Y N 1.283 121.486 120.300 -0.162 0.000 2.184 651 Y HA -0.178 4.374 4.550 0.003 0.000 0.290 651 Y C 2.599 178.185 175.900 -0.524 0.000 1.129 651 Y CA 2.212 60.031 58.100 -0.469 0.000 1.144 651 Y CB -0.713 37.544 38.460 -0.339 0.000 0.995 651 Y HN 0.160 nan 8.280 nan 0.000 0.513 652 K N 0.354 120.757 120.400 0.005 0.000 2.280 652 K HA -0.214 4.109 4.320 0.004 0.000 0.202 652 K C 1.960 178.585 176.600 0.041 0.000 1.047 652 K CA 1.864 58.218 56.287 0.112 0.000 0.942 652 K CB -0.173 32.409 32.500 0.137 0.000 0.739 652 K HN 0.177 nan 8.250 nan 0.000 0.457 653 K N 0.638 120.992 120.400 -0.078 0.000 2.137 653 K HA 0.007 4.329 4.320 0.004 0.000 0.202 653 K C 1.883 178.371 176.600 -0.187 0.000 1.052 653 K CA 0.608 56.838 56.287 -0.095 0.000 0.961 653 K CB 0.215 32.663 32.500 -0.087 0.000 0.741 653 K HN 0.025 nan 8.250 nan 0.000 0.452 654 V N 0.887 120.557 119.914 -0.407 0.000 2.307 654 V HA -0.248 3.874 4.120 0.004 0.000 0.245 654 V C 1.965 178.041 176.094 -0.031 0.000 1.045 654 V CA 1.573 63.656 62.300 -0.361 0.000 1.024 654 V CB -0.531 30.923 31.823 -0.615 0.000 0.651 654 V HN 0.270 nan 8.190 nan 0.000 0.449 655 Y N 0.632 120.973 120.300 0.069 0.000 2.097 655 Y HA -0.238 4.315 4.550 0.004 0.000 0.282 655 Y C 2.670 178.652 175.900 0.137 0.000 1.152 655 Y CA 1.831 60.102 58.100 0.285 0.000 1.136 655 Y CB -1.026 37.657 38.460 0.372 0.000 0.975 655 Y HN 0.171 nan 8.280 nan 0.000 0.498 656 R N 0.746 121.362 120.500 0.193 0.000 2.096 656 R HA -0.183 4.159 4.340 0.004 0.000 0.240 656 R C 2.135 178.464 176.300 0.048 0.000 1.139 656 R CA 1.548 57.685 56.100 0.060 0.000 0.952 656 R CB -1.197 29.127 30.300 0.039 0.000 0.854 656 R HN 0.388 nan 8.270 nan 0.000 0.436 657 L N 0.021 121.249 121.223 0.009 0.000 2.027 657 L HA 0.102 4.444 4.340 0.004 0.000 0.206 657 L C 2.160 179.058 176.870 0.046 0.000 1.074 657 L CA 2.253 57.056 54.840 -0.062 0.000 0.745 657 L CB -1.046 40.910 42.059 -0.173 0.000 0.898 657 L HN 0.256 nan 8.230 nan 0.000 0.433 658 A N -1.337 121.567 122.820 0.141 0.000 1.902 658 A HA -0.298 4.025 4.320 0.004 0.000 0.217 658 A C 2.331 180.125 177.584 0.349 0.000 1.181 658 A CA 1.911 54.124 52.037 0.292 0.000 0.623 658 A CB -1.281 17.769 19.000 0.084 0.000 0.818 658 A HN 0.649 nan 8.150 nan 0.000 0.443 659 Y N -0.299 120.021 120.300 0.033 0.000 2.145 659 Y HA -0.176 4.376 4.550 0.004 0.000 0.286 659 Y C 2.065 177.909 175.900 -0.093 0.000 1.145 659 Y CA 1.951 59.874 58.100 -0.294 0.000 1.148 659 Y CB -0.259 37.649 38.460 -0.920 0.000 0.981 659 Y HN 0.250 nan 8.280 nan 0.000 0.507 660 L N 0.603 121.798 121.223 -0.047 0.000 2.131 660 L HA -0.174 4.168 4.340 0.004 0.000 0.210 660 L C 2.330 179.182 176.870 -0.031 0.000 1.092 660 L CA 1.635 56.441 54.840 -0.057 0.000 0.759 660 L CB -0.484 41.586 42.059 0.018 0.000 0.903 660 L HN 0.131 nan 8.230 nan 0.000 0.435 661 R N -1.192 119.353 120.500 0.075 0.000 2.062 661 R HA -0.097 4.245 4.340 0.004 0.000 0.229 661 R C 2.144 178.520 176.300 0.128 0.000 1.128 661 R CA 1.342 57.554 56.100 0.186 0.000 0.960 661 R CB -0.674 29.842 30.300 0.360 0.000 0.855 661 R HN 0.317 nan 8.270 nan 0.000 0.432 662 L N 1.897 123.201 121.223 0.134 0.000 2.012 662 L HA -0.260 4.083 4.340 0.004 0.000 0.210 662 L C 1.945 178.771 176.870 -0.074 0.000 1.073 662 L CA 1.912 56.809 54.840 0.094 0.000 0.748 662 L CB -1.099 41.100 42.059 0.233 0.000 0.891 662 L HN 0.372 nan 8.230 nan 0.000 0.431 663 N N -0.790 117.741 118.700 -0.283 0.000 2.091 663 N HA -0.222 4.521 4.740 0.004 0.000 0.193 663 N C 1.537 176.976 175.510 -0.118 0.000 1.021 663 N CA 2.491 55.362 53.050 -0.298 0.000 0.862 663 N CB 0.092 38.316 38.487 -0.438 0.000 1.018 663 N HN 0.420 nan 8.380 nan 0.000 0.429 664 T N 2.183 116.698 114.554 -0.066 0.000 2.708 664 T HA -0.044 4.309 4.350 0.004 0.000 0.266 664 T C 1.938 176.631 174.700 -0.013 0.000 1.037 664 T CA 0.363 62.448 62.100 -0.025 0.000 1.146 664 T CB -0.114 68.753 68.868 -0.002 0.000 0.865 664 T HN 0.146 nan 8.240 nan 0.000 0.435 665 L N 0.765 121.992 121.223 0.006 0.000 2.079 665 L HA -0.122 4.221 4.340 0.004 0.000 0.210 665 L C 2.777 179.645 176.870 -0.003 0.000 1.081 665 L CA 1.488 56.335 54.840 0.013 0.000 0.752 665 L CB -1.239 40.844 42.059 0.040 0.000 0.896 665 L HN 0.449 nan 8.230 nan 0.000 0.433 666 C N -0.203 119.091 119.300 -0.010 0.000 2.442 666 C HA -0.137 4.325 4.460 0.004 0.000 0.279 666 C C 2.615 177.602 174.990 -0.005 0.000 1.237 666 C CA 0.284 59.298 59.018 -0.007 0.000 1.722 666 C CB -0.649 27.083 27.740 -0.012 0.000 2.056 666 C HN 0.509 nan 8.230 nan 0.000 0.469 667 E N 0.265 120.456 120.200 -0.015 0.000 2.171 667 E HA -0.242 4.110 4.350 0.004 0.000 0.197 667 E C 2.140 178.735 176.600 -0.008 0.000 0.997 667 E CA 1.156 57.549 56.400 -0.011 0.000 0.810 667 E CB -0.432 29.259 29.700 -0.016 0.000 0.738 667 E HN 0.624 nan 8.360 nan 0.000 0.467 668 R N -0.290 120.204 120.500 -0.009 0.000 2.080 668 R HA -0.027 4.316 4.340 0.004 0.000 0.222 668 R C 1.874 178.170 176.300 -0.008 0.000 1.107 668 R CA 0.570 56.665 56.100 -0.010 0.000 0.980 668 R CB 0.169 30.462 30.300 -0.012 0.000 0.879 668 R HN 0.032 nan 8.270 nan 0.000 0.439 669 L N -0.500 120.719 121.223 -0.006 0.000 2.470 669 L HA 0.179 4.521 4.340 0.004 0.000 0.219 669 L C 0.690 177.568 176.870 0.015 0.000 1.071 669 L CA 0.993 55.830 54.840 -0.005 0.000 0.850 669 L CB 0.463 42.509 42.059 -0.021 0.000 1.040 669 L HN 0.062 nan 8.230 nan 0.000 0.475 670 L N -0.979 120.259 121.223 0.026 0.000 3.168 670 L HA 0.212 4.555 4.340 0.004 0.000 0.277 670 L C 1.571 178.471 176.870 0.050 0.000 1.308 670 L CA 0.011 54.893 54.840 0.070 0.000 0.976 670 L CB 0.203 42.306 42.059 0.074 0.000 1.383 670 L HN 0.072 nan 8.230 nan 0.000 0.572 671 S N -1.306 114.402 115.700 0.014 0.000 2.419 671 S HA -0.167 4.305 4.470 0.004 0.000 0.233 671 S C 1.453 176.020 174.600 -0.055 0.000 1.016 671 S CA 1.051 59.243 58.200 -0.013 0.000 0.974 671 S CB -0.083 63.106 63.200 -0.017 0.000 0.786 671 S HN 0.495 nan 8.310 nan 0.000 0.492 672 E N 0.735 120.874 120.200 -0.102 0.000 2.427 672 E HA 0.072 4.424 4.350 0.004 0.000 0.196 672 E C -0.112 176.137 176.600 -0.586 0.000 1.028 672 E CA 0.694 56.910 56.400 -0.308 0.000 0.864 672 E CB -0.143 29.337 29.700 -0.366 0.000 0.813 672 E HN 0.810 nan 8.360 nan 0.000 0.514 673 H N -1.300 117.771 119.070 0.001 0.000 2.429 673 H HA 0.205 4.764 4.556 0.004 0.000 0.231 673 H C -2.118 173.222 175.328 0.021 0.000 1.416 673 H CA -1.763 54.291 56.048 0.009 0.000 1.443 673 H CB 0.917 30.680 29.762 0.001 0.000 1.591 673 H HN 0.004 nan 8.280 nan 0.000 0.507 674 P HA -0.222 nan 4.420 nan 0.000 0.223 674 P C 1.626 178.992 177.300 0.110 0.000 1.144 674 P CA 1.019 64.164 63.100 0.075 0.000 0.783 674 P CB 0.480 32.208 31.700 0.046 0.000 0.771 675 E N 0.481 120.757 120.200 0.127 0.000 2.152 675 E HA -0.132 4.220 4.350 0.004 0.000 0.192 675 E C 1.869 178.562 176.600 0.154 0.000 0.983 675 E CA 0.978 57.462 56.400 0.139 0.000 0.818 675 E CB -1.302 28.471 29.700 0.122 0.000 0.758 675 E HN 0.272 nan 8.360 nan 0.000 0.467 676 L N 1.047 122.351 121.223 0.135 0.000 2.042 676 L HA -0.196 4.146 4.340 0.004 0.000 0.210 676 L C 2.927 179.885 176.870 0.146 0.000 1.076 676 L CA 1.973 56.878 54.840 0.108 0.000 0.749 676 L CB -0.650 41.444 42.059 0.058 0.000 0.893 676 L HN 0.234 nan 8.230 nan 0.000 0.432 677 E N -0.242 120.047 120.200 0.149 0.000 2.086 677 E HA -0.356 3.996 4.350 0.004 0.000 0.205 677 E C 2.276 179.064 176.600 0.313 0.000 1.027 677 E CA 1.904 58.407 56.400 0.171 0.000 0.830 677 E CB -0.155 29.607 29.700 0.103 0.000 0.751 677 E HN 0.419 nan 8.360 nan 0.000 0.456 678 H N 0.089 119.298 119.070 0.231 0.000 2.421 678 H HA -0.049 4.509 4.556 0.004 0.000 0.298 678 H C 2.009 177.526 175.328 0.315 0.000 1.087 678 H CA 1.594 57.826 56.048 0.306 0.000 1.330 678 H CB -0.075 29.822 29.762 0.225 0.000 1.388 678 H HN 0.303 nan 8.280 nan 0.000 0.526 679 I N -0.554 120.233 120.570 0.361 0.000 2.406 679 I HA -0.188 3.984 4.170 0.004 0.000 0.249 679 I C 2.374 178.592 176.117 0.168 0.000 1.122 679 I CA 0.638 62.092 61.300 0.257 0.000 1.431 679 I CB -0.109 37.997 38.000 0.176 0.000 1.087 679 I HN 0.111 nan 8.210 nan 0.000 0.424 680 I N 0.265 120.938 120.570 0.171 0.000 2.142 680 I HA -0.333 3.839 4.170 0.004 0.000 0.240 680 I C 2.523 178.808 176.117 0.281 0.000 1.078 680 I CA 1.619 62.996 61.300 0.128 0.000 1.343 680 I CB -0.526 37.547 38.000 0.121 0.000 1.046 680 I HN 0.505 nan 8.210 nan 0.000 0.405 681 W N 2.032 123.488 121.300 0.260 0.000 2.321 681 W HA -0.286 4.376 4.660 0.004 0.000 0.306 681 W C 2.241 178.944 176.519 0.307 0.000 1.217 681 W CA 2.124 59.671 57.345 0.337 0.000 1.257 681 W CB -0.466 29.212 29.460 0.363 0.000 1.145 681 W HN 0.126 nan 8.180 nan 0.000 0.509 682 T N 2.082 116.746 114.554 0.184 0.000 2.684 682 T HA -0.254 4.099 4.350 0.004 0.000 0.267 682 T C 1.939 176.753 174.700 0.189 0.000 1.036 682 T CA 1.693 63.878 62.100 0.140 0.000 1.148 682 T CB -0.747 68.361 68.868 0.400 0.000 0.863 682 T HN 0.185 nan 8.240 nan 0.000 0.436 683 L N 0.062 121.356 121.223 0.118 0.000 2.017 683 L HA -0.060 4.282 4.340 0.004 0.000 0.208 683 L C 2.359 179.339 176.870 0.183 0.000 1.073 683 L CA 1.713 56.603 54.840 0.084 0.000 0.745 683 L CB -0.489 41.444 42.059 -0.209 0.000 0.894 683 L HN 0.219 nan 8.230 nan 0.000 0.432 684 F N 0.933 120.842 119.950 -0.069 0.000 2.161 684 F HA -0.272 4.258 4.527 0.004 0.000 0.300 684 F C 2.700 178.351 175.800 -0.247 0.000 1.089 684 F CA 1.731 59.686 58.000 -0.075 0.000 1.282 684 F CB -0.721 38.263 39.000 -0.027 0.000 1.010 684 F HN 0.274 nan 8.300 nan 0.000 0.485 685 Q N -0.431 119.018 119.800 -0.585 0.000 2.083 685 Q HA -0.192 4.150 4.340 0.004 0.000 0.198 685 Q C 2.174 177.972 176.000 -0.337 0.000 0.969 685 Q CA 1.772 57.064 55.803 -0.853 0.000 0.838 685 Q CB -0.497 27.374 28.738 -1.446 0.000 0.900 685 Q HN 0.539 nan 8.270 nan 0.000 0.436 686 H N -0.568 118.419 119.070 -0.139 0.000 2.389 686 H HA -0.038 4.521 4.556 0.004 0.000 0.299 686 H C 2.074 177.447 175.328 0.074 0.000 1.081 686 H CA 2.089 58.134 56.048 -0.006 0.000 1.345 686 H CB 0.109 29.896 29.762 0.040 0.000 1.393 686 H HN 0.241 nan 8.280 nan 0.000 0.520 687 T N 0.752 115.445 114.554 0.232 0.000 2.674 687 T HA -0.140 4.212 4.350 0.004 0.000 0.265 687 T C 2.177 177.031 174.700 0.257 0.000 1.039 687 T CA 1.208 63.442 62.100 0.222 0.000 1.150 687 T CB -0.413 68.628 68.868 0.288 0.000 0.864 687 T HN 0.198 nan 8.240 nan 0.000 0.427 688 L N 0.833 122.225 121.223 0.282 0.000 2.081 688 L HA -0.224 4.118 4.340 0.004 0.000 0.212 688 L C 2.892 180.088 176.870 0.543 0.000 1.080 688 L CA 1.649 56.710 54.840 0.367 0.000 0.754 688 L CB -0.546 41.731 42.059 0.363 0.000 0.893 688 L HN 0.385 nan 8.230 nan 0.000 0.433 689 Q N 0.358 120.382 119.800 0.373 0.000 2.089 689 Q HA -0.120 4.223 4.340 0.004 0.000 0.195 689 Q C 1.403 177.607 176.000 0.341 0.000 0.963 689 Q CA 1.552 57.509 55.803 0.258 0.000 0.834 689 Q CB 0.226 29.005 28.738 0.068 0.000 0.906 689 Q HN 0.597 nan 8.270 nan 0.000 0.452 690 N N -0.637 118.221 118.700 0.264 0.000 2.220 690 N HA 0.041 4.783 4.740 0.004 0.000 0.195 690 N C -0.284 175.254 175.510 0.047 0.000 1.123 690 N CA 0.041 53.216 53.050 0.208 0.000 0.874 690 N CB 0.853 39.431 38.487 0.151 0.000 0.995 690 N HN 0.038 nan 8.380 nan 0.000 0.498 691 E N 0.347 120.571 120.200 0.040 0.000 3.105 691 E HA 0.039 4.391 4.350 0.004 0.000 0.198 691 E C 0.094 176.652 176.600 -0.069 0.000 0.976 691 E CA -0.317 56.017 56.400 -0.111 0.000 1.219 691 E CB -0.068 29.612 29.700 -0.033 0.000 1.081 691 E HN 0.520 nan 8.360 nan 0.000 0.464 692 Y N 0.198 120.666 120.300 0.279 0.000 2.365 692 Y HA -0.077 4.475 4.550 0.004 0.000 0.287 692 Y C 1.585 177.737 175.900 0.421 0.000 1.162 692 Y CA 0.830 59.176 58.100 0.409 0.000 1.260 692 Y CB -0.290 38.520 38.460 0.583 0.000 0.976 692 Y HN -0.086 nan 8.280 nan 0.000 0.548 693 E N 0.548 120.714 120.200 -0.056 0.000 2.265 693 E HA -0.112 4.241 4.350 0.004 0.000 0.196 693 E C 2.017 178.687 176.600 0.118 0.000 0.996 693 E CA 0.475 56.926 56.400 0.084 0.000 0.832 693 E CB -0.179 29.461 29.700 -0.100 0.000 0.756 693 E HN 0.432 nan 8.360 nan 0.000 0.491 694 L N 0.320 121.614 121.223 0.118 0.000 2.191 694 L HA -0.106 4.236 4.340 0.004 0.000 0.212 694 L C 2.044 179.041 176.870 0.212 0.000 1.103 694 L CA 1.263 56.217 54.840 0.190 0.000 0.769 694 L CB -0.678 41.517 42.059 0.227 0.000 0.908 694 L HN 0.167 nan 8.230 nan 0.000 0.438 695 M N -1.205 118.528 119.600 0.222 0.000 2.447 695 M HA -0.027 4.455 4.480 0.004 0.000 0.264 695 M C 1.010 177.511 176.300 0.335 0.000 1.095 695 M CA 0.233 55.630 55.300 0.162 0.000 1.125 695 M CB -0.724 31.827 32.600 -0.082 0.000 1.389 695 M HN 0.112 nan 8.290 nan 0.000 0.459 696 R N 2.471 123.184 120.500 0.356 0.000 2.501 696 R HA -0.124 4.218 4.340 0.004 0.000 0.319 696 R C -0.301 176.094 176.300 0.158 0.000 0.913 696 R CA 0.756 56.989 56.100 0.222 0.000 1.104 696 R CB -0.203 30.001 30.300 -0.160 0.000 0.901 696 R HN 0.326 nan 8.270 nan 0.000 0.407 697 D N 1.611 122.155 120.400 0.241 0.000 3.059 697 D HA -0.218 4.425 4.640 0.004 0.000 0.220 697 D C -0.277 176.102 176.300 0.132 0.000 1.169 697 D CA 1.311 55.416 54.000 0.175 0.000 0.902 697 D CB -0.290 40.569 40.800 0.098 0.000 1.116 697 D HN 0.653 nan 8.370 nan 0.000 0.417 698 R N -0.884 119.693 120.500 0.129 0.000 3.006 698 R HA 0.492 4.834 4.340 0.004 0.000 0.235 698 R C 0.011 176.370 176.300 0.098 0.000 1.362 698 R CA -0.670 55.449 56.100 0.033 0.000 1.067 698 R CB 1.549 31.775 30.300 -0.123 0.000 1.396 698 R HN 0.050 nan 8.270 nan 0.000 0.504 699 H N 1.339 120.382 119.070 -0.045 0.000 2.495 699 H HA 0.142 4.700 4.556 0.004 0.000 0.348 699 H C 0.979 176.293 175.328 -0.023 0.000 1.113 699 H CA -0.438 55.611 56.048 0.003 0.000 1.195 699 H CB 1.407 31.194 29.762 0.041 0.000 1.521 699 H HN 0.331 nan 8.280 nan 0.000 0.509 700 L N 3.037 124.308 121.223 0.079 0.000 2.034 700 L HA -0.242 4.100 4.340 0.004 0.000 0.217 700 L C 1.281 178.381 176.870 0.382 0.000 1.077 700 L CA 1.925 56.881 54.840 0.194 0.000 0.769 700 L CB -0.581 41.565 42.059 0.146 0.000 0.890 700 L HN 0.703 nan 8.230 nan 0.000 0.435 701 D N -1.113 119.604 120.400 0.529 0.000 2.264 701 D HA -0.167 4.475 4.640 0.004 0.000 0.208 701 D C 2.243 178.484 176.300 -0.098 0.000 0.966 701 D CA 0.675 54.783 54.000 0.180 0.000 0.864 701 D CB 0.004 40.869 40.800 0.108 0.000 0.933 701 D HN 0.523 nan 8.370 nan 0.000 0.499 702 Q N -0.182 119.592 119.800 -0.043 0.000 2.123 702 Q HA -0.034 4.309 4.340 0.004 0.000 0.199 702 Q C 1.951 177.927 176.000 -0.041 0.000 0.966 702 Q CA 0.520 56.276 55.803 -0.079 0.000 0.845 702 Q CB 0.260 28.929 28.738 -0.114 0.000 0.907 702 Q HN 0.237 nan 8.270 nan 0.000 0.439 703 I N 0.579 121.145 120.570 -0.007 0.000 2.353 703 I HA -0.204 3.968 4.170 0.004 0.000 0.248 703 I C 2.261 178.076 176.117 -0.503 0.000 1.119 703 I CA 1.213 62.493 61.300 -0.033 0.000 1.417 703 I CB -0.959 37.194 38.000 0.255 0.000 1.078 703 I HN 0.375 nan 8.210 nan 0.000 0.421 704 M N 0.557 119.664 119.600 -0.821 0.000 2.066 704 M HA -0.247 4.235 4.480 0.004 0.000 0.259 704 M C 2.481 178.455 176.300 -0.543 0.000 1.074 704 M CA 1.979 56.529 55.300 -1.250 0.000 1.114 704 M CB -0.123 32.071 32.600 -0.677 0.000 1.306 704 M HN 0.011 nan 8.290 nan 0.000 0.411 705 M N -0.157 119.256 119.600 -0.313 0.000 2.082 705 M HA -0.294 4.188 4.480 0.004 0.000 0.258 705 M C 2.347 178.548 176.300 -0.165 0.000 1.069 705 M CA 1.870 57.062 55.300 -0.181 0.000 1.102 705 M CB -0.864 31.670 32.600 -0.110 0.000 1.336 705 M HN 0.546 nan 8.290 nan 0.000 0.404 706 C N -0.466 118.698 119.300 -0.225 0.000 2.422 706 C HA -0.090 4.373 4.460 0.004 0.000 0.279 706 C C 3.010 177.756 174.990 -0.407 0.000 1.305 706 C CA 1.047 59.841 59.018 -0.373 0.000 1.757 706 C CB -0.938 26.157 27.740 -1.074 0.000 1.962 706 C HN 0.552 nan 8.230 nan 0.000 0.499 707 S N 0.259 115.744 115.700 -0.359 0.000 2.383 707 S HA -0.099 4.373 4.470 0.004 0.000 0.227 707 S C 1.882 176.422 174.600 -0.101 0.000 1.026 707 S CA 1.230 59.382 58.200 -0.080 0.000 0.981 707 S CB -0.255 62.880 63.200 -0.108 0.000 0.818 707 S HN 0.565 nan 8.310 nan 0.000 0.472 708 M N -0.374 119.124 119.600 -0.169 0.000 2.067 708 M HA -0.145 4.337 4.480 0.004 0.000 0.260 708 M C 2.092 178.265 176.300 -0.213 0.000 1.069 708 M CA 1.691 56.898 55.300 -0.155 0.000 1.117 708 M CB -0.541 31.965 32.600 -0.155 0.000 1.334 708 M HN 0.381 nan 8.290 nan 0.000 0.407 709 Y N 0.784 120.816 120.300 -0.448 0.000 2.165 709 Y HA -0.170 4.383 4.550 0.004 0.000 0.286 709 Y C 2.204 177.894 175.900 -0.350 0.000 1.155 709 Y CA 1.793 59.516 58.100 -0.629 0.000 1.164 709 Y CB -0.815 36.848 38.460 -1.328 0.000 0.978 709 Y HN 0.209 nan 8.280 nan 0.000 0.513 710 G N 0.731 109.505 108.800 -0.043 0.000 2.480 710 G HA2 -0.269 3.693 3.960 0.004 0.000 0.216 710 G HA3 -0.269 3.693 3.960 0.004 0.000 0.216 710 G C 1.549 176.400 174.900 -0.083 0.000 1.200 710 G CA 1.394 46.559 45.100 0.108 0.000 0.782 710 G HN 0.362 nan 8.290 nan 0.000 0.554 711 I N 0.837 121.328 120.570 -0.132 0.000 2.226 711 I HA -0.109 4.063 4.170 0.004 0.000 0.245 711 I C 3.023 179.035 176.117 -0.175 0.000 1.100 711 I CA 0.387 61.592 61.300 -0.159 0.000 1.374 711 I CB -1.450 36.449 38.000 -0.168 0.000 1.057 711 I HN 0.181 nan 8.210 nan 0.000 0.413 712 C N 0.822 119.980 119.300 -0.237 0.000 2.403 712 C HA -0.175 4.287 4.460 0.004 0.000 0.277 712 C C 2.873 177.673 174.990 -0.315 0.000 1.248 712 C CA 0.686 59.537 59.018 -0.278 0.000 1.762 712 C CB -0.750 26.791 27.740 -0.332 0.000 2.014 712 C HN 0.432 nan 8.230 nan 0.000 0.486 713 K N 0.839 120.996 120.400 -0.405 0.000 1.978 713 K HA -0.138 4.185 4.320 0.004 0.000 0.214 713 K C 1.805 178.293 176.600 -0.186 0.000 1.049 713 K CA 1.986 58.059 56.287 -0.357 0.000 0.939 713 K CB -0.905 31.385 32.500 -0.351 0.000 0.721 713 K HN 0.511 nan 8.250 nan 0.000 0.441 714 V N -0.690 119.150 119.914 -0.124 0.000 3.590 714 V HA 0.056 4.178 4.120 0.004 0.000 0.272 714 V C 0.717 176.775 176.094 -0.061 0.000 1.233 714 V CA 0.944 63.207 62.300 -0.061 0.000 1.182 714 V CB -0.392 31.427 31.823 -0.007 0.000 0.901 714 V HN 0.077 nan 8.190 nan 0.000 0.485 715 K N 1.192 121.531 120.400 -0.103 0.000 2.592 715 K HA 0.250 4.572 4.320 0.004 0.000 0.203 715 K C 0.680 177.201 176.600 -0.132 0.000 1.070 715 K CA 0.150 56.376 56.287 -0.102 0.000 1.062 715 K CB -0.043 32.387 32.500 -0.116 0.000 0.814 715 K HN 0.487 nan 8.250 nan 0.000 0.502 716 N N 1.284 119.912 118.700 -0.120 0.000 2.681 716 N HA -0.190 4.552 4.740 0.004 0.000 0.250 716 N C -0.606 174.813 175.510 -0.151 0.000 1.133 716 N CA 0.478 53.459 53.050 -0.115 0.000 0.732 716 N CB -0.792 37.645 38.487 -0.083 0.000 1.107 716 N HN 0.201 nan 8.380 nan 0.000 0.559 717 I N 0.393 120.844 120.570 -0.198 0.000 2.396 717 I HA 0.177 4.349 4.170 0.004 0.000 0.292 717 I C 0.504 176.507 176.117 -0.190 0.000 0.999 717 I CA -0.433 60.734 61.300 -0.220 0.000 1.310 717 I CB 1.220 39.062 38.000 -0.265 0.000 1.404 717 I HN 0.129 nan 8.210 nan 0.000 0.496 718 D N 6.970 127.285 120.400 -0.141 0.000 2.380 718 D HA 0.355 4.997 4.640 0.004 0.000 0.230 718 D C -1.162 175.066 176.300 -0.121 0.000 1.154 718 D CA -0.246 53.682 54.000 -0.119 0.000 0.859 718 D CB 0.487 41.245 40.800 -0.070 0.000 1.045 718 D HN 0.259 nan 8.370 nan 0.000 0.495 719 L N 4.071 125.195 121.223 -0.166 0.000 2.529 719 L HA 0.380 4.722 4.340 0.004 0.000 0.260 719 L C -1.121 175.687 176.870 -0.103 0.000 0.997 719 L CA -0.676 54.075 54.840 -0.147 0.000 0.885 719 L CB 1.022 42.962 42.059 -0.197 0.000 1.185 719 L HN 0.053 nan 8.230 nan 0.000 0.442 720 K N 3.042 123.421 120.400 -0.034 0.000 2.237 720 K HA 0.306 4.629 4.320 0.004 0.000 0.270 720 K C 0.752 177.324 176.600 -0.046 0.000 1.015 720 K CA -0.084 56.220 56.287 0.027 0.000 0.949 720 K CB 0.344 32.860 32.500 0.026 0.000 0.976 720 K HN 0.326 nan 8.250 nan 0.000 0.472 721 F N 1.760 121.643 119.950 -0.110 0.000 2.154 721 F HA -0.292 4.237 4.527 0.004 0.000 0.301 721 F C 1.981 177.650 175.800 -0.217 0.000 1.087 721 F CA 1.806 59.664 58.000 -0.238 0.000 1.274 721 F CB -0.363 38.407 39.000 -0.385 0.000 1.009 721 F HN 0.606 nan 8.300 nan 0.000 0.485 722 K N -0.029 120.380 120.400 0.015 0.000 2.113 722 K HA -0.208 4.115 4.320 0.004 0.000 0.208 722 K C 1.875 178.425 176.600 -0.083 0.000 1.047 722 K CA 1.906 58.157 56.287 -0.060 0.000 0.928 722 K CB -0.620 31.863 32.500 -0.029 0.000 0.716 722 K HN 0.179 nan 8.250 nan 0.000 0.446 723 I N 1.816 122.351 120.570 -0.059 0.000 2.163 723 I HA -0.184 3.988 4.170 0.004 0.000 0.240 723 I C 2.587 178.661 176.117 -0.072 0.000 1.081 723 I CA 1.167 62.431 61.300 -0.059 0.000 1.353 723 I CB -0.765 37.204 38.000 -0.051 0.000 1.054 723 I HN 0.214 nan 8.210 nan 0.000 0.407 724 I N 0.285 120.803 120.570 -0.087 0.000 2.151 724 I HA -0.297 3.875 4.170 0.004 0.000 0.243 724 I C 2.628 178.704 176.117 -0.068 0.000 1.080 724 I CA 1.208 62.459 61.300 -0.082 0.000 1.339 724 I CB -0.430 37.494 38.000 -0.127 0.000 1.039 724 I HN 0.006 nan 8.210 nan 0.000 0.409 725 V N 0.488 120.302 119.914 -0.167 0.000 2.407 725 V HA -0.270 3.852 4.120 0.004 0.000 0.248 725 V C 2.441 178.392 176.094 -0.238 0.000 1.055 725 V CA 2.441 64.507 62.300 -0.390 0.000 1.049 725 V CB -0.732 30.590 31.823 -0.835 0.000 0.662 725 V HN 0.485 nan 8.190 nan 0.000 0.455 726 T N -0.065 114.399 114.554 -0.149 0.000 2.951 726 T HA -0.040 4.313 4.350 0.004 0.000 0.268 726 T C 1.935 176.619 174.700 -0.027 0.000 1.073 726 T CA 1.321 63.382 62.100 -0.065 0.000 1.134 726 T CB -0.197 68.641 68.868 -0.050 0.000 0.884 726 T HN 0.559 nan 8.240 nan 0.000 0.479 727 A N 0.562 123.369 122.820 -0.021 0.000 1.903 727 A HA 0.046 4.369 4.320 0.004 0.000 0.213 727 A C 2.009 179.597 177.584 0.007 0.000 1.185 727 A CA 0.893 52.923 52.037 -0.010 0.000 0.628 727 A CB -0.992 18.004 19.000 -0.008 0.000 0.830 727 A HN 0.506 nan 8.150 nan 0.000 0.446 728 Y N 1.654 121.912 120.300 -0.070 0.000 2.173 728 Y HA -0.280 4.272 4.550 0.004 0.000 0.282 728 Y C 1.870 177.752 175.900 -0.030 0.000 1.192 728 Y CA 2.277 60.351 58.100 -0.045 0.000 1.176 728 Y CB -0.268 38.177 38.460 -0.026 0.000 0.969 728 Y HN 0.279 nan 8.280 nan 0.000 0.519 729 K N -0.118 120.180 120.400 -0.169 0.000 2.519 729 K HA -0.148 4.174 4.320 0.004 0.000 0.196 729 K C 0.829 177.293 176.600 -0.226 0.000 1.041 729 K CA 1.153 57.309 56.287 -0.217 0.000 0.954 729 K CB -0.181 32.314 32.500 -0.009 0.000 0.774 729 K HN 0.467 nan 8.250 nan 0.000 0.480 730 D N 0.736 121.020 120.400 -0.194 0.000 2.340 730 D HA 0.053 4.695 4.640 0.004 0.000 0.220 730 D C 0.565 176.755 176.300 -0.183 0.000 1.039 730 D CA 0.381 54.297 54.000 -0.141 0.000 0.866 730 D CB 0.207 40.958 40.800 -0.082 0.000 0.913 730 D HN 0.142 nan 8.370 nan 0.000 0.523 731 L N 0.586 121.606 121.223 -0.337 0.000 2.379 731 L HA 0.216 4.558 4.340 0.004 0.000 0.269 731 L C -1.200 175.431 176.870 -0.397 0.000 1.084 731 L CA -1.849 52.753 54.840 -0.397 0.000 0.802 731 L CB 0.837 42.496 42.059 -0.665 0.000 1.175 731 L HN -0.354 nan 8.230 nan 0.000 0.448 732 P HA -0.189 nan 4.420 nan 0.000 0.216 732 P C 0.726 178.081 177.300 0.091 0.000 1.150 732 P CA 1.417 64.545 63.100 0.046 0.000 0.843 732 P CB -0.001 31.843 31.700 0.239 0.000 0.787 733 H N -2.283 116.810 119.070 0.038 0.000 2.519 733 H HA 0.513 5.071 4.556 0.004 0.000 0.289 733 H C 0.295 175.635 175.328 0.019 0.000 1.040 733 H CA -0.643 55.464 56.048 0.098 0.000 1.165 733 H CB -0.787 29.108 29.762 0.222 0.000 1.462 733 H HN -0.057 nan 8.280 nan 0.000 0.555 734 A N 1.614 124.253 122.820 -0.301 0.000 2.473 734 A HA 0.361 4.683 4.320 0.004 0.000 0.282 734 A C -0.062 177.458 177.584 -0.105 0.000 1.163 734 A CA -0.075 51.728 52.037 -0.391 0.000 0.827 734 A CB -0.175 18.540 19.000 -0.476 0.000 1.098 734 A HN 0.281 nan 8.150 nan 0.000 0.515 735 V N 4.102 124.026 119.914 0.015 0.000 2.612 735 V HA 0.178 4.301 4.120 0.004 0.000 0.301 735 V C 0.717 176.759 176.094 -0.086 0.000 1.059 735 V CA -0.469 61.830 62.300 -0.001 0.000 0.886 735 V CB 1.624 33.453 31.823 0.010 0.000 1.007 735 V HN 1.070 nan 8.190 nan 0.000 0.426 736 Q N 2.380 122.046 119.800 -0.224 0.000 2.217 736 Q HA -0.249 4.094 4.340 0.004 0.000 0.209 736 Q C 1.735 177.127 176.000 -1.013 0.000 0.988 736 Q CA 2.268 57.571 55.803 -0.833 0.000 0.878 736 Q CB 0.041 28.549 28.738 -0.384 0.000 0.909 736 Q HN 0.887 nan 8.270 nan 0.000 0.424 737 E N 0.128 120.059 120.200 -0.449 0.000 2.160 737 E HA -0.198 4.155 4.350 0.004 0.000 0.195 737 E C 1.275 177.690 176.600 -0.307 0.000 0.991 737 E CA 1.421 57.633 56.400 -0.314 0.000 0.810 737 E CB 0.106 29.712 29.700 -0.157 0.000 0.742 737 E HN 0.357 nan 8.360 nan 0.000 0.466 738 T N 0.279 114.649 114.554 -0.306 0.000 2.929 738 T HA -0.148 4.204 4.350 0.004 0.000 0.271 738 T C 1.039 175.621 174.700 -0.196 0.000 1.085 738 T CA 1.380 63.343 62.100 -0.228 0.000 1.125 738 T CB -0.231 68.504 68.868 -0.221 0.000 0.874 738 T HN 0.376 nan 8.240 nan 0.000 0.494 739 F N -1.031 118.850 119.950 -0.114 0.000 2.746 739 F HA 0.599 5.129 4.527 0.004 0.000 0.320 739 F C 1.397 177.143 175.800 -0.089 0.000 1.097 739 F CA -1.016 56.900 58.000 -0.140 0.000 1.195 739 F CB 0.120 39.027 39.000 -0.155 0.000 1.056 739 F HN -0.112 nan 8.300 nan 0.000 0.562 740 K N 0.795 121.086 120.400 -0.182 0.000 2.214 740 K HA 0.199 4.521 4.320 0.004 0.000 0.201 740 K C 0.577 177.158 176.600 -0.031 0.000 1.049 740 K CA 0.107 56.353 56.287 -0.067 0.000 0.978 740 K CB 0.416 32.821 32.500 -0.157 0.000 0.842 740 K HN 0.034 nan 8.250 nan 0.000 0.474 741 R N 1.816 122.284 120.500 -0.053 0.000 2.332 741 R HA 0.242 4.584 4.340 0.004 0.000 0.306 741 R C -1.620 174.763 176.300 0.138 0.000 1.117 741 R CA -0.174 55.951 56.100 0.041 0.000 1.108 741 R CB 0.875 31.144 30.300 -0.051 0.000 1.126 741 R HN -0.151 nan 8.270 nan 0.000 0.548 742 V N 5.395 125.393 119.914 0.139 0.000 2.487 742 V HA 0.245 4.368 4.120 0.004 0.000 0.298 742 V C -0.221 175.774 176.094 -0.164 0.000 1.028 742 V CA -1.126 61.168 62.300 -0.010 0.000 0.860 742 V CB 1.558 33.291 31.823 -0.151 0.000 0.991 742 V HN 0.586 nan 8.190 nan 0.000 0.427 743 L N 6.145 127.089 121.223 -0.464 0.000 2.584 743 L HA 0.111 4.453 4.340 0.004 0.000 0.272 743 L C 0.554 177.165 176.870 -0.431 0.000 1.195 743 L CA 1.090 55.368 54.840 -0.936 0.000 0.920 743 L CB -0.102 41.520 42.059 -0.728 0.000 1.173 743 L HN 0.499 nan 8.230 nan 0.000 0.489 744 I N 2.736 123.114 120.570 -0.320 0.000 3.649 744 I HA 0.289 4.462 4.170 0.004 0.000 0.234 744 I C 0.433 176.514 176.117 -0.061 0.000 1.053 744 I CA 0.427 61.691 61.300 -0.059 0.000 1.538 744 I CB -0.886 37.102 38.000 -0.019 0.000 1.445 744 I HN 0.626 nan 8.210 nan 0.000 0.464 745 K N 0.772 121.120 120.400 -0.087 0.000 2.422 745 K HA 0.325 4.647 4.320 0.004 0.000 0.251 745 K C 0.324 176.884 176.600 -0.066 0.000 0.933 745 K CA -0.192 56.060 56.287 -0.059 0.000 0.798 745 K CB 1.827 34.310 32.500 -0.028 0.000 1.238 745 K HN 0.184 nan 8.250 nan 0.000 0.428 746 E N 1.510 121.680 120.200 -0.050 0.000 3.498 746 E HA -0.282 4.071 4.350 0.004 0.000 0.442 746 E C -0.266 176.320 176.600 -0.024 0.000 1.565 746 E CA 2.083 58.466 56.400 -0.028 0.000 1.284 746 E CB -0.628 29.067 29.700 -0.009 0.000 1.343 746 E HN 0.767 nan 8.360 nan 0.000 0.403 747 E N 1.492 121.700 120.200 0.013 0.000 2.887 747 E HA 0.174 4.526 4.350 0.004 0.000 0.206 747 E C -0.710 175.988 176.600 0.162 0.000 0.983 747 E CA 0.092 56.552 56.400 0.099 0.000 1.141 747 E CB 0.350 30.121 29.700 0.117 0.000 1.061 747 E HN 0.316 nan 8.360 nan 0.000 0.468 748 E N 0.290 120.511 120.200 0.036 0.000 2.197 748 E HA 0.346 4.699 4.350 0.004 0.000 0.281 748 E C -0.842 175.755 176.600 -0.006 0.000 0.995 748 E CA -0.419 56.026 56.400 0.075 0.000 0.808 748 E CB 1.162 30.874 29.700 0.020 0.000 1.093 748 E HN -0.031 nan 8.360 nan 0.000 0.394 749 Y N 1.111 121.407 120.300 -0.006 0.000 2.446 749 Y HA 0.390 4.942 4.550 0.004 0.000 0.345 749 Y C 0.102 175.996 175.900 -0.011 0.000 0.984 749 Y CA -0.687 57.404 58.100 -0.015 0.000 1.058 749 Y CB 1.899 40.343 38.460 -0.028 0.000 1.220 749 Y HN 0.507 nan 8.280 nan 0.000 0.455 750 D N -0.658 119.809 120.400 0.113 0.000 2.812 750 D HA 0.270 4.912 4.640 0.004 0.000 0.318 750 D C -0.784 175.546 176.300 0.050 0.000 1.234 750 D CA -0.331 53.711 54.000 0.069 0.000 0.989 750 D CB 2.055 42.881 40.800 0.043 0.000 1.442 750 D HN 0.479 nan 8.370 nan 0.000 0.537 751 S N -0.204 115.511 115.700 0.024 0.000 2.589 751 S HA 0.093 4.566 4.470 0.004 0.000 0.265 751 S C 1.669 176.252 174.600 -0.028 0.000 1.342 751 S CA -0.449 57.754 58.200 0.005 0.000 1.005 751 S CB 0.549 63.739 63.200 -0.016 0.000 0.909 751 S HN 0.530 nan 8.310 nan 0.000 0.555 752 I N 0.927 121.453 120.570 -0.073 0.000 2.567 752 I HA -0.143 4.029 4.170 0.004 0.000 0.257 752 I C 1.284 177.145 176.117 -0.426 0.000 1.184 752 I CA 0.975 62.190 61.300 -0.142 0.000 1.451 752 I CB -0.149 37.733 38.000 -0.197 0.000 1.089 752 I HN 0.636 nan 8.210 nan 0.000 0.441 753 I N 0.024 120.286 120.570 -0.513 0.000 2.202 753 I HA -0.204 3.968 4.170 0.004 0.000 0.242 753 I C 2.604 178.598 176.117 -0.206 0.000 1.091 753 I CA 1.300 62.255 61.300 -0.574 0.000 1.368 753 I CB -1.564 36.235 38.000 -0.335 0.000 1.058 753 I HN 0.088 nan 8.210 nan 0.000 0.410 754 V N 1.064 120.921 119.914 -0.094 0.000 2.407 754 V HA -0.278 3.845 4.120 0.004 0.000 0.248 754 V C 2.430 178.540 176.094 0.026 0.000 1.055 754 V CA 1.683 63.973 62.300 -0.016 0.000 1.049 754 V CB -0.822 31.005 31.823 0.006 0.000 0.662 754 V HN 0.326 nan 8.190 nan 0.000 0.455 755 F N 0.326 120.222 119.950 -0.090 0.000 2.171 755 F HA -0.207 4.322 4.527 0.004 0.000 0.300 755 F C 2.245 178.048 175.800 0.005 0.000 1.090 755 F CA 1.755 59.723 58.000 -0.054 0.000 1.293 755 F CB -0.660 38.301 39.000 -0.066 0.000 1.013 755 F HN 0.287 nan 8.300 nan 0.000 0.486 756 Y N 1.431 121.490 120.300 -0.402 0.000 2.133 756 Y HA -0.207 4.345 4.550 0.004 0.000 0.287 756 Y C 2.434 178.240 175.900 -0.157 0.000 1.134 756 Y CA 2.240 60.128 58.100 -0.353 0.000 1.133 756 Y CB -0.976 37.333 38.460 -0.252 0.000 0.987 756 Y HN 0.023 nan 8.280 nan 0.000 0.502 757 N N -0.169 118.457 118.700 -0.124 0.000 2.043 757 N HA -0.171 4.571 4.740 0.004 0.000 0.193 757 N C 1.837 177.237 175.510 -0.182 0.000 1.037 757 N CA 1.977 54.953 53.050 -0.124 0.000 0.851 757 N CB -0.504 37.998 38.487 0.025 0.000 1.027 757 N HN 0.332 nan 8.380 nan 0.000 0.422 758 S N -0.741 114.874 115.700 -0.142 0.000 2.517 758 S HA 0.166 4.639 4.470 0.004 0.000 0.214 758 S C 1.747 176.266 174.600 -0.135 0.000 0.991 758 S CA -0.145 57.987 58.200 -0.113 0.000 0.906 758 S CB 0.837 64.006 63.200 -0.051 0.000 0.789 758 S HN 0.057 nan 8.310 nan 0.000 0.513 759 V N -0.471 119.312 119.914 -0.219 0.000 3.134 759 V HA 0.225 4.348 4.120 0.004 0.000 0.222 759 V C 1.408 177.303 176.094 -0.332 0.000 1.247 759 V CA 0.092 62.273 62.300 -0.198 0.000 1.281 759 V CB -0.812 31.009 31.823 -0.004 0.000 1.169 759 V HN 0.415 nan 8.190 nan 0.000 0.512 760 F N 0.733 120.184 119.950 -0.833 0.000 2.046 760 F HA -0.232 4.297 4.527 0.004 0.000 0.297 760 F C 2.473 177.992 175.800 -0.470 0.000 1.123 760 F CA 2.644 60.236 58.000 -0.679 0.000 1.199 760 F CB -0.148 38.337 39.000 -0.858 0.000 0.972 760 F HN 0.056 nan 8.300 nan 0.000 0.474 761 M N -0.039 119.263 119.600 -0.497 0.000 2.229 761 M HA -0.188 4.295 4.480 0.004 0.000 0.264 761 M C 1.954 178.048 176.300 -0.343 0.000 1.063 761 M CA 1.486 56.487 55.300 -0.498 0.000 1.114 761 M CB -0.547 31.613 32.600 -0.734 0.000 1.387 761 M HN 0.253 nan 8.290 nan 0.000 0.420 762 Q N -0.091 119.533 119.800 -0.293 0.000 2.167 762 Q HA -0.167 4.175 4.340 0.004 0.000 0.202 762 Q C 2.026 177.910 176.000 -0.192 0.000 0.970 762 Q CA 1.495 57.180 55.803 -0.197 0.000 0.855 762 Q CB -0.501 28.146 28.738 -0.152 0.000 0.911 762 Q HN 0.576 nan 8.270 nan 0.000 0.438 763 R N -0.364 119.988 120.500 -0.246 0.000 2.140 763 R HA 0.108 4.451 4.340 0.004 0.000 0.213 763 R C 1.676 177.824 176.300 -0.254 0.000 1.059 763 R CA 0.456 56.423 56.100 -0.222 0.000 1.000 763 R CB 0.214 30.386 30.300 -0.213 0.000 0.910 763 R HN 0.154 nan 8.270 nan 0.000 0.455 764 L N 0.410 121.407 121.223 -0.376 0.000 2.640 764 L HA 0.166 4.508 4.340 0.004 0.000 0.230 764 L C 1.929 178.671 176.870 -0.213 0.000 1.123 764 L CA -0.094 54.537 54.840 -0.347 0.000 0.900 764 L CB -0.119 41.567 42.059 -0.621 0.000 1.146 764 L HN 0.142 nan 8.230 nan 0.000 0.484 765 K N 0.530 120.817 120.400 -0.188 0.000 2.090 765 K HA -0.332 3.990 4.320 0.004 0.000 0.218 765 K C 2.056 178.623 176.600 -0.054 0.000 1.055 765 K CA 2.580 58.805 56.287 -0.103 0.000 0.941 765 K CB -0.190 32.254 32.500 -0.094 0.000 0.722 765 K HN 0.214 nan 8.250 nan 0.000 0.458 766 T N 0.138 114.654 114.554 -0.062 0.000 2.737 766 T HA -0.086 4.266 4.350 0.004 0.000 0.265 766 T C 1.438 176.126 174.700 -0.019 0.000 1.038 766 T CA 1.901 63.977 62.100 -0.041 0.000 1.144 766 T CB -0.192 68.644 68.868 -0.052 0.000 0.866 766 T HN 0.444 nan 8.240 nan 0.000 0.434 767 N N 0.619 119.305 118.700 -0.022 0.000 2.043 767 N HA -0.050 4.692 4.740 0.004 0.000 0.193 767 N C 1.951 177.577 175.510 0.194 0.000 1.037 767 N CA 1.581 54.655 53.050 0.039 0.000 0.851 767 N CB -0.304 38.198 38.487 0.024 0.000 1.027 767 N HN 0.365 nan 8.380 nan 0.000 0.422 768 I N 1.299 121.944 120.570 0.125 0.000 2.194 768 I HA -0.283 3.889 4.170 0.004 0.000 0.246 768 I C 2.024 178.263 176.117 0.203 0.000 1.093 768 I CA 1.207 62.601 61.300 0.156 0.000 1.355 768 I CB -0.315 37.734 38.000 0.083 0.000 1.046 768 I HN 0.179 nan 8.210 nan 0.000 0.413 769 L N -0.178 121.112 121.223 0.111 0.000 2.217 769 L HA -0.178 4.164 4.340 0.004 0.000 0.211 769 L C 2.587 179.494 176.870 0.062 0.000 1.107 769 L CA 0.990 55.874 54.840 0.074 0.000 0.783 769 L CB -0.561 41.514 42.059 0.026 0.000 0.919 769 L HN 0.319 nan 8.230 nan 0.000 0.442 770 Q N -0.656 119.164 119.800 0.033 0.000 2.181 770 Q HA -0.229 4.113 4.340 0.004 0.000 0.205 770 Q C 1.984 177.908 176.000 -0.127 0.000 0.980 770 Q CA 1.671 57.420 55.803 -0.089 0.000 0.862 770 Q CB -0.197 28.416 28.738 -0.208 0.000 0.905 770 Q HN 0.527 nan 8.270 nan 0.000 0.429 771 Y N -0.475 119.803 120.300 -0.037 0.000 2.497 771 Y HA -0.082 4.471 4.550 0.004 0.000 0.292 771 Y C 1.878 177.764 175.900 -0.023 0.000 1.137 771 Y CA 0.916 59.000 58.100 -0.027 0.000 1.285 771 Y CB 0.075 38.528 38.460 -0.012 0.000 0.991 771 Y HN 0.081 nan 8.280 nan 0.000 0.556 772 A N -0.743 122.140 122.820 0.105 0.000 2.423 772 A HA 0.320 4.642 4.320 0.004 0.000 0.246 772 A C 0.973 178.565 177.584 0.012 0.000 1.278 772 A CA 0.291 52.358 52.037 0.050 0.000 0.903 772 A CB -0.410 18.613 19.000 0.038 0.000 0.997 772 A HN 0.233 nan 8.150 nan 0.000 0.510 773 S N -2.211 113.484 115.700 -0.009 0.000 2.798 773 S HA 0.391 4.864 4.470 0.004 0.000 0.312 773 S C 0.919 175.496 174.600 -0.038 0.000 1.122 773 S CA 0.448 58.632 58.200 -0.027 0.000 0.949 773 S CB 0.720 63.896 63.200 -0.040 0.000 1.235 773 S HN 0.016 nan 8.310 nan 0.000 0.552 774 T N 0.685 115.216 114.554 -0.039 0.000 2.962 774 T HA 0.104 4.456 4.350 0.004 0.000 0.270 774 T C 0.446 175.114 174.700 -0.054 0.000 1.088 774 T CA 1.180 63.257 62.100 -0.038 0.000 1.127 774 T CB -0.329 68.520 68.868 -0.031 0.000 0.883 774 T HN 0.528 nan 8.240 nan 0.000 0.493 775 R N 1.430 121.886 120.500 -0.074 0.000 2.835 775 R HA 0.261 4.604 4.340 0.004 0.000 0.290 775 R C -2.705 173.503 176.300 -0.152 0.000 1.410 775 R CA -1.399 54.644 56.100 -0.095 0.000 1.590 775 R CB 0.985 31.235 30.300 -0.082 0.000 1.288 775 R HN 0.264 nan 8.270 nan 0.000 0.637 776 P HA 0.165 nan 4.420 nan 0.000 0.272 776 P C -2.426 174.661 177.300 -0.354 0.000 1.230 776 P CA -1.355 61.551 63.100 -0.323 0.000 0.788 776 P CB 0.362 31.916 31.700 -0.244 0.000 0.949 777 P HA 0.017 nan 4.420 nan 0.000 0.265 777 P C 0.315 177.498 177.300 -0.195 0.000 1.193 777 P CA 0.312 63.165 63.100 -0.411 0.000 0.765 777 P CB -0.094 31.224 31.700 -0.638 0.000 0.823 778 T N 3.669 118.174 114.554 -0.082 0.000 2.946 778 T HA 0.039 4.391 4.350 0.004 0.000 0.312 778 T C 0.354 175.079 174.700 0.042 0.000 1.066 778 T CA -0.366 61.723 62.100 -0.019 0.000 1.138 778 T CB -0.261 68.612 68.868 0.008 0.000 1.014 778 T HN 0.145 nan 8.240 nan 0.000 0.544 779 L N 4.531 125.749 121.223 -0.008 0.000 2.525 779 L HA 0.120 4.462 4.340 0.004 0.000 0.278 779 L C 1.129 178.064 176.870 0.109 0.000 1.218 779 L CA -0.308 54.516 54.840 -0.028 0.000 0.878 779 L CB 0.351 42.182 42.059 -0.380 0.000 1.127 779 L HN 0.727 nan 8.230 nan 0.000 0.492 780 S N 4.427 120.267 115.700 0.233 0.000 2.548 780 S HA 0.240 4.712 4.470 0.004 0.000 0.277 780 S C -2.077 172.750 174.600 0.378 0.000 1.315 780 S CA -1.069 57.247 58.200 0.193 0.000 1.050 780 S CB 0.629 63.818 63.200 -0.019 0.000 0.918 780 S HN 0.451 nan 8.310 nan 0.000 0.497 781 P HA 0.121 nan 4.420 nan 0.000 0.267 781 P C -0.503 176.842 177.300 0.075 0.000 1.200 781 P CA -0.092 63.085 63.100 0.128 0.000 0.772 781 P CB 0.391 32.098 31.700 0.012 0.000 0.855 782 I N 4.119 124.570 120.570 -0.198 0.000 2.474 782 I HA 0.133 4.305 4.170 0.004 0.000 0.287 782 I C -1.812 173.905 176.117 -0.666 0.000 1.048 782 I CA -2.151 58.729 61.300 -0.700 0.000 1.383 782 I CB 0.385 37.881 38.000 -0.840 0.000 1.412 782 I HN 0.145 nan 8.210 nan 0.000 0.531 783 P HA 0.083 nan 4.420 nan 0.000 0.270 783 P C -0.421 176.625 177.300 -0.422 0.000 1.242 783 P CA -0.124 62.672 63.100 -0.506 0.000 0.768 783 P CB 0.157 31.634 31.700 -0.372 0.000 0.820 784 H N 2.800 121.759 119.070 -0.185 0.000 3.183 784 H HA -0.145 4.414 4.556 0.004 0.000 0.326 784 H C 1.449 176.709 175.328 -0.112 0.000 1.045 784 H CA 0.599 56.568 56.048 -0.132 0.000 1.306 784 H CB -0.148 29.576 29.762 -0.063 0.000 1.196 784 H HN 0.480 nan 8.280 nan 0.000 0.601 785 I N 0.000 120.620 120.570 0.083 0.000 2.984 785 I HA 0.000 4.172 4.170 0.004 0.000 0.288 785 I CA 0.000 61.317 61.300 0.028 0.000 1.566 785 I CB 0.000 38.017 38.000 0.028 0.000 1.214 785 I HN 0.000 nan 8.210 nan 0.000 0.494